REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dwk_1_A DATA FIRST_RESID 71 DATA SEQUENCE DPIPAKIYDK NGELVKTLDN GQRHEHVNLK DVPKSMKDAV LATEDNRFYE DATA SEQUENCE HGALDYKRLF GXXXXXXXXX XXXXXXSTLT QQVVKDAFLX XXXSIGRKAQ DATA SEQUENCE EAYLSYRLEQ EYSKDDIFQV YLNKIYYSDG VTGIKAAAKY YFNKDLKDLN DATA SEQUENCE LAEEAYLAGL PQVPNNYNIY DHPKAAEDRK NTVLYLMHYH KRITDKQWED DATA SEQUENCE AKKIDLKANL VNRTPEERQN XXXXXDSEYN SYVNFVKSEL MNNKAFKDEN DATA SEQUENCE LGNVLQSGIK IYTNMDKDVQ KTLQNDVDNG SFYKNKDQQV GATILDSKTG DATA SEQUENCE GLVAISGGRD FKDVVNRNQA TDPHPTGSSL KPFLAYGPAI ENMKWATNHA DATA SEQUENCE IQDESSYQVD GSTFRNYDTK SHGTVSIYDA LRQSFNIPAL KAWQSVKQNA DATA SEQUENCE GNDAPKKFAA KLGLNYEGDI GPSEVLGGSA SEFSPTQLAS AFAAIANGGT DATA SEQUENCE YNNAHSIQKV VTRDGETIEY DHTSHKAMSD YTAYMLAEML KGTFKPYGSA DATA SEQUENCE YGHGVSGVNM GAKTGTGTYG AETYSQYNLP DNAAKDVWIN GFTPQYTMSV DATA SEQUENCE WMGFSKVKQY GENSFVGHSQ QEYPQFLYEN VMSKISSRDG EDFKRPSSVS DATA SEQUENCE GSIPSINVSG SQDNNTTNRS TH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 71 D HA 0.000 nan 4.640 nan 0.000 0.175 71 D C 0.000 176.314 176.300 0.023 0.000 2.045 71 D CA 0.000 54.022 54.000 0.037 0.000 0.868 71 D CB 0.000 40.820 40.800 0.033 0.000 0.688 72 P HA 0.340 nan 4.420 nan 0.000 0.260 72 P C -0.952 176.347 177.300 -0.003 0.000 1.185 72 P CA 0.101 63.196 63.100 -0.008 0.000 0.763 72 P CB 0.237 31.910 31.700 -0.044 0.000 0.776 73 I N 4.616 125.189 120.570 0.006 0.000 2.731 73 I HA 0.299 4.465 4.170 -0.006 0.000 0.286 73 I C -2.783 173.343 176.117 0.015 0.000 1.421 73 I CA -2.431 58.876 61.300 0.011 0.000 1.071 73 I CB 2.029 40.043 38.000 0.022 0.000 1.375 73 I HN 0.159 nan 8.210 nan 0.000 0.425 74 P HA 0.210 nan 4.420 nan 0.000 0.269 74 P C -0.725 176.583 177.300 0.013 0.000 1.217 74 P CA -0.203 62.902 63.100 0.007 0.000 0.783 74 P CB 0.603 32.303 31.700 0.001 0.000 0.898 75 A N 2.863 125.688 122.820 0.008 0.000 2.340 75 A HA 0.378 4.695 4.320 -0.006 0.000 0.268 75 A C 0.115 177.695 177.584 -0.007 0.000 1.100 75 A CA -0.338 51.708 52.037 0.014 0.000 0.803 75 A CB 0.129 19.134 19.000 0.008 0.000 1.043 75 A HN 0.460 nan 8.150 nan 0.000 0.488 76 K N 1.585 121.996 120.400 0.017 0.000 2.323 76 K HA 0.586 4.902 4.320 -0.006 0.000 0.259 76 K C -1.279 175.278 176.600 -0.072 0.000 0.947 76 K CA -0.055 56.199 56.287 -0.055 0.000 0.819 76 K CB 1.924 34.449 32.500 0.042 0.000 1.109 76 K HN 0.632 nan 8.250 nan 0.000 0.429 77 I N 3.116 123.520 120.570 -0.276 0.000 2.377 77 I HA 0.352 4.519 4.170 -0.006 0.000 0.293 77 I C -0.925 174.919 176.117 -0.455 0.000 0.987 77 I CA -1.014 60.154 61.300 -0.219 0.000 1.185 77 I CB 0.743 38.648 38.000 -0.158 0.000 1.341 77 I HN 0.437 nan 8.210 nan 0.000 0.455 78 Y N 3.242 123.346 120.300 -0.328 0.000 2.425 78 Y HA 0.282 4.829 4.550 -0.006 0.000 0.344 78 Y C 0.223 176.008 175.900 -0.191 0.000 0.969 78 Y CA -1.235 56.681 58.100 -0.307 0.000 1.052 78 Y CB 1.197 39.355 38.460 -0.504 0.000 1.215 78 Y HN 0.621 nan 8.280 nan 0.000 0.451 79 D N 0.957 121.331 120.400 -0.044 0.000 2.315 79 D HA 0.026 4.663 4.640 -0.006 0.000 0.275 79 D C 0.762 177.088 176.300 0.042 0.000 1.218 79 D CA -0.299 53.660 54.000 -0.068 0.000 1.040 79 D CB 0.378 41.106 40.800 -0.120 0.000 1.123 79 D HN 0.615 nan 8.370 nan 0.000 0.541 80 K N -1.545 118.868 120.400 0.021 0.000 2.486 80 K HA 0.083 4.400 4.320 -0.006 0.000 0.194 80 K C 0.376 177.020 176.600 0.072 0.000 1.033 80 K CA 0.421 56.743 56.287 0.058 0.000 1.004 80 K CB -0.144 32.379 32.500 0.039 0.000 0.798 80 K HN 0.077 nan 8.250 nan 0.000 0.495 81 N N 0.234 118.978 118.700 0.072 0.000 2.184 81 N HA 0.103 4.839 4.740 -0.006 0.000 0.206 81 N C 0.637 176.215 175.510 0.112 0.000 1.151 81 N CA 0.720 53.814 53.050 0.074 0.000 0.878 81 N CB 1.384 39.901 38.487 0.050 0.000 1.014 81 N HN 0.478 nan 8.380 nan 0.000 0.512 82 G N 1.173 110.081 108.800 0.180 0.000 2.199 82 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.254 82 G HA3 -0.311 3.646 3.960 -0.006 0.000 0.254 82 G C 0.075 175.167 174.900 0.320 0.000 0.982 82 G CA 0.309 45.578 45.100 0.282 0.000 0.632 82 G HN 0.465 nan 8.290 nan 0.000 0.529 83 E N 0.159 120.468 120.200 0.182 0.000 2.373 83 E HA 0.436 4.782 4.350 -0.006 0.000 0.267 83 E C 0.425 177.025 176.600 0.001 0.000 1.032 83 E CA -0.827 55.636 56.400 0.106 0.000 0.889 83 E CB 0.418 30.135 29.700 0.027 0.000 0.984 83 E HN 0.329 nan 8.360 nan 0.000 0.425 84 L N 5.054 126.193 121.223 -0.140 0.000 2.410 84 L HA 0.022 4.359 4.340 -0.006 0.000 0.273 84 L C 0.186 176.826 176.870 -0.384 0.000 1.144 84 L CA 0.367 54.888 54.840 -0.531 0.000 0.863 84 L CB 1.227 43.017 42.059 -0.450 0.000 1.140 84 L HN 0.601 nan 8.230 nan 0.000 0.463 85 V N 3.140 122.757 119.914 -0.495 0.000 2.854 85 V HA 0.311 4.427 4.120 -0.006 0.000 0.236 85 V C 0.237 176.059 176.094 -0.453 0.000 1.157 85 V CA 0.361 62.361 62.300 -0.499 0.000 1.187 85 V CB 0.338 31.727 31.823 -0.724 0.000 0.949 85 V HN 0.783 nan 8.190 nan 0.000 0.488 86 K N 0.079 120.225 120.400 -0.424 0.000 2.477 86 K HA 0.582 4.898 4.320 -0.006 0.000 0.255 86 K C -0.878 175.592 176.600 -0.216 0.000 0.952 86 K CA -0.090 56.050 56.287 -0.245 0.000 0.826 86 K CB 2.200 34.593 32.500 -0.178 0.000 1.331 86 K HN 0.177 nan 8.250 nan 0.000 0.437 87 T N 2.977 117.456 114.554 -0.125 0.000 2.937 87 T HA 0.392 4.738 4.350 -0.006 0.000 0.297 87 T C -0.945 173.728 174.700 -0.043 0.000 0.991 87 T CA -0.775 61.267 62.100 -0.097 0.000 0.990 87 T CB 0.276 69.085 68.868 -0.097 0.000 0.991 87 T HN 0.451 nan 8.240 nan 0.000 0.440 88 L N 5.597 126.802 121.223 -0.029 0.000 2.454 88 L HA 0.349 4.685 4.340 -0.006 0.000 0.284 88 L C 0.556 177.427 176.870 0.001 0.000 1.139 88 L CA -0.257 54.580 54.840 -0.006 0.000 0.911 88 L CB -0.017 42.041 42.059 -0.001 0.000 1.262 88 L HN 0.741 nan 8.230 nan 0.000 0.453 89 D N 1.589 121.992 120.400 0.005 0.000 2.424 89 D HA 0.203 4.840 4.640 -0.006 0.000 0.239 89 D C 0.838 177.150 176.300 0.020 0.000 1.246 89 D CA -0.495 53.512 54.000 0.011 0.000 1.129 89 D CB 0.433 41.238 40.800 0.007 0.000 1.199 89 D HN 0.346 nan 8.370 nan 0.000 0.584 90 N N -0.718 117.996 118.700 0.022 0.000 2.889 90 N HA -0.167 4.570 4.740 -0.006 0.000 0.234 90 N C 0.665 176.197 175.510 0.038 0.000 0.915 90 N CA 1.413 54.480 53.050 0.028 0.000 1.025 90 N CB -1.155 37.347 38.487 0.024 0.000 1.073 90 N HN 0.448 nan 8.380 nan 0.000 0.613 91 G N 0.014 108.839 108.800 0.043 0.000 3.943 91 G HA2 0.335 4.291 3.960 -0.006 0.000 0.275 91 G HA3 0.335 4.291 3.960 -0.006 0.000 0.275 91 G C -0.039 174.900 174.900 0.066 0.000 1.234 91 G CA -0.061 45.078 45.100 0.065 0.000 1.522 91 G HN 0.225 nan 8.290 nan 0.000 0.636 92 Q N 0.457 120.291 119.800 0.056 0.000 3.662 92 Q HA 0.153 4.490 4.340 -0.006 0.000 0.237 92 Q C -0.314 175.732 176.000 0.077 0.000 0.895 92 Q CA -0.347 55.497 55.803 0.069 0.000 0.767 92 Q CB 1.066 29.832 28.738 0.045 0.000 1.469 92 Q HN 0.334 nan 8.270 nan 0.000 0.424 93 R N 1.548 122.086 120.500 0.063 0.000 2.870 93 R HA 0.188 4.525 4.340 -0.006 0.000 0.254 93 R C -0.657 175.699 176.300 0.093 0.000 1.392 93 R CA -0.075 56.058 56.100 0.055 0.000 1.322 93 R CB 0.108 30.392 30.300 -0.026 0.000 1.205 93 R HN 0.306 nan 8.270 nan 0.000 0.597 94 H N 0.225 119.306 119.070 0.019 0.000 2.840 94 H HA 0.262 4.815 4.556 -0.006 0.000 0.340 94 H C -1.126 174.224 175.328 0.037 0.000 1.004 94 H CA -0.640 55.424 56.048 0.027 0.000 1.288 94 H CB 1.213 31.002 29.762 0.044 0.000 1.607 94 H HN 0.306 nan 8.280 nan 0.000 0.522 95 E N 3.783 123.815 120.200 -0.281 0.000 2.176 95 E HA 0.089 4.435 4.350 -0.006 0.000 0.267 95 E C -1.066 175.351 176.600 -0.304 0.000 0.893 95 E CA -0.950 55.359 56.400 -0.152 0.000 0.761 95 E CB 1.754 31.413 29.700 -0.069 0.000 1.133 95 E HN 0.617 nan 8.360 nan 0.000 0.409 96 H N 1.952 120.927 119.070 -0.158 0.000 2.764 96 H HA 0.301 4.853 4.556 -0.005 0.000 0.341 96 H C -1.032 174.253 175.328 -0.071 0.000 1.072 96 H CA -0.158 55.840 56.048 -0.083 0.000 1.444 96 H CB 0.849 30.665 29.762 0.090 0.000 1.458 96 H HN 0.204 nan 8.280 nan 0.000 0.572 97 V N 5.568 125.112 119.914 -0.616 0.000 2.656 97 V HA 0.304 4.421 4.120 -0.006 0.000 0.307 97 V C -0.877 174.964 176.094 -0.422 0.000 1.051 97 V CA -0.914 61.173 62.300 -0.354 0.000 0.893 97 V CB 1.948 33.628 31.823 -0.239 0.000 0.999 97 V HN 0.941 nan 8.190 nan 0.000 0.426 98 N N 3.289 121.914 118.700 -0.125 0.000 2.524 98 N HA 0.316 5.052 4.740 -0.006 0.000 0.283 98 N C 0.584 176.051 175.510 -0.071 0.000 1.142 98 N CA -0.419 52.607 53.050 -0.041 0.000 0.984 98 N CB 1.525 40.048 38.487 0.060 0.000 1.155 98 N HN 0.689 nan 8.380 nan 0.000 0.467 99 L N 2.524 123.716 121.223 -0.053 0.000 2.275 99 L HA -0.091 4.245 4.340 -0.006 0.000 0.215 99 L C 1.826 178.677 176.870 -0.033 0.000 1.119 99 L CA 1.649 56.446 54.840 -0.072 0.000 0.790 99 L CB -0.319 41.725 42.059 -0.025 0.000 0.919 99 L HN 0.637 nan 8.230 nan 0.000 0.443 100 K N -2.181 118.218 120.400 -0.002 0.000 2.217 100 K HA -0.046 4.271 4.320 -0.006 0.000 0.202 100 K C 0.730 177.328 176.600 -0.004 0.000 1.051 100 K CA 1.202 57.494 56.287 0.009 0.000 0.952 100 K CB -0.281 32.231 32.500 0.020 0.000 0.736 100 K HN 0.231 nan 8.250 nan 0.000 0.453 101 D N 1.592 121.982 120.400 -0.016 0.000 2.328 101 D HA 0.045 4.681 4.640 -0.006 0.000 0.226 101 D C -0.292 175.987 176.300 -0.035 0.000 1.066 101 D CA 0.199 54.188 54.000 -0.019 0.000 0.861 101 D CB 0.520 41.311 40.800 -0.014 0.000 0.912 101 D HN -0.021 nan 8.370 nan 0.000 0.521 102 V N 2.563 122.447 119.914 -0.050 0.000 2.370 102 V HA 0.207 4.323 4.120 -0.006 0.000 0.279 102 V C -2.107 173.970 176.094 -0.028 0.000 1.029 102 V CA -1.886 60.377 62.300 -0.062 0.000 0.870 102 V CB 1.410 33.160 31.823 -0.121 0.000 0.984 102 V HN -0.154 nan 8.190 nan 0.000 0.451 103 P HA -0.048 nan 4.420 nan 0.000 0.261 103 P C 0.757 178.070 177.300 0.021 0.000 1.165 103 P CA 0.188 63.291 63.100 0.004 0.000 0.759 103 P CB 0.601 32.304 31.700 0.004 0.000 0.772 104 K N 3.570 123.989 120.400 0.032 0.000 2.059 104 K HA -0.222 4.095 4.320 -0.006 0.000 0.212 104 K C 1.760 178.398 176.600 0.063 0.000 1.050 104 K CA 2.498 58.817 56.287 0.054 0.000 0.927 104 K CB -0.746 31.780 32.500 0.043 0.000 0.714 104 K HN 0.475 nan 8.250 nan 0.000 0.447 105 S N -0.281 115.447 115.700 0.046 0.000 2.402 105 S HA -0.168 4.299 4.470 -0.006 0.000 0.229 105 S C 1.920 176.554 174.600 0.057 0.000 1.021 105 S CA 1.203 59.432 58.200 0.048 0.000 0.974 105 S CB -0.396 62.825 63.200 0.036 0.000 0.800 105 S HN 0.354 nan 8.310 nan 0.000 0.484 106 M N 2.378 122.008 119.600 0.051 0.000 2.099 106 M HA 0.074 4.551 4.480 -0.006 0.000 0.262 106 M C 1.825 178.182 176.300 0.094 0.000 1.067 106 M CA 1.557 56.891 55.300 0.055 0.000 1.124 106 M CB -0.638 31.977 32.600 0.025 0.000 1.353 106 M HN 0.169 nan 8.290 nan 0.000 0.410 107 K N -0.256 120.212 120.400 0.113 0.000 2.057 107 K HA -0.156 4.160 4.320 -0.006 0.000 0.207 107 K C 1.707 178.462 176.600 0.259 0.000 1.049 107 K CA 1.508 57.948 56.287 0.255 0.000 0.931 107 K CB -0.477 32.199 32.500 0.292 0.000 0.714 107 K HN 0.351 nan 8.250 nan 0.000 0.440 108 D N 0.914 121.407 120.400 0.155 0.000 2.123 108 D HA -0.139 4.497 4.640 -0.006 0.000 0.196 108 D C 1.877 178.222 176.300 0.074 0.000 0.992 108 D CA 1.385 55.443 54.000 0.097 0.000 0.833 108 D CB -0.213 40.627 40.800 0.066 0.000 0.954 108 D HN 0.204 nan 8.370 nan 0.000 0.455 109 A N 0.548 123.417 122.820 0.081 0.000 1.851 109 A HA -0.176 4.141 4.320 -0.006 0.000 0.216 109 A C 2.565 180.191 177.584 0.069 0.000 1.195 109 A CA 1.839 53.917 52.037 0.069 0.000 0.622 109 A CB -0.988 18.055 19.000 0.073 0.000 0.831 109 A HN 0.130 nan 8.150 nan 0.000 0.444 110 V N 0.374 120.353 119.914 0.108 0.000 2.220 110 V HA -0.358 3.758 4.120 -0.006 0.000 0.250 110 V C 2.606 178.693 176.094 -0.012 0.000 1.056 110 V CA 2.343 64.706 62.300 0.105 0.000 1.016 110 V CB -1.120 30.847 31.823 0.239 0.000 0.639 110 V HN 0.588 nan 8.190 nan 0.000 0.446 111 L N 0.055 121.254 121.223 -0.040 0.000 1.971 111 L HA -0.253 4.083 4.340 -0.006 0.000 0.215 111 L C 2.819 179.607 176.870 -0.136 0.000 1.072 111 L CA 1.951 56.685 54.840 -0.176 0.000 0.758 111 L CB -1.081 40.877 42.059 -0.169 0.000 0.889 111 L HN 0.409 nan 8.230 nan 0.000 0.433 112 A N -0.655 122.126 122.820 -0.065 0.000 1.971 112 A HA -0.325 3.991 4.320 -0.006 0.000 0.222 112 A C 2.420 180.046 177.584 0.069 0.000 1.182 112 A CA 2.836 54.877 52.037 0.007 0.000 0.649 112 A CB -0.978 18.066 19.000 0.075 0.000 0.818 112 A HN 0.542 nan 8.150 nan 0.000 0.458 113 T N -3.190 111.378 114.554 0.023 0.000 3.044 113 T HA 0.051 4.398 4.350 -0.006 0.000 0.255 113 T C 1.648 176.343 174.700 -0.009 0.000 1.073 113 T CA 1.304 63.422 62.100 0.030 0.000 1.125 113 T CB -0.062 68.820 68.868 0.024 0.000 0.908 113 T HN 0.391 nan 8.240 nan 0.000 0.480 114 E N 0.544 120.698 120.200 -0.077 0.000 2.206 114 E HA 0.180 4.526 4.350 -0.006 0.000 0.195 114 E C -0.031 176.472 176.600 -0.162 0.000 0.935 114 E CA 0.523 56.849 56.400 -0.124 0.000 0.875 114 E CB 0.462 30.028 29.700 -0.224 0.000 0.841 114 E HN 0.471 nan 8.360 nan 0.000 0.477 115 D N -0.146 120.120 120.400 -0.223 0.000 2.881 115 D HA 0.040 4.677 4.640 -0.006 0.000 0.238 115 D C 0.127 176.265 176.300 -0.270 0.000 1.368 115 D CA -0.075 53.782 54.000 -0.239 0.000 0.871 115 D CB -0.643 40.022 40.800 -0.226 0.000 1.516 115 D HN -0.037 nan 8.370 nan 0.000 0.544 116 N N 1.199 119.718 118.700 -0.303 0.000 2.069 116 N HA -0.113 4.623 4.740 -0.006 0.000 0.191 116 N C 0.827 176.172 175.510 -0.275 0.000 1.031 116 N CA 0.646 53.480 53.050 -0.359 0.000 0.852 116 N CB 0.238 38.310 38.487 -0.691 0.000 1.018 116 N HN 0.106 nan 8.380 nan 0.000 0.423 117 R N 0.237 120.546 120.500 -0.318 0.000 4.031 117 R HA 0.046 4.382 4.340 -0.006 0.000 0.269 117 R C 0.551 176.659 176.300 -0.320 0.000 1.668 117 R CA -0.297 55.640 56.100 -0.272 0.000 1.432 117 R CB -0.230 29.903 30.300 -0.278 0.000 1.374 117 R HN 0.385 nan 8.270 nan 0.000 0.681 118 F N -0.560 119.188 119.950 -0.336 0.000 2.186 118 F HA -0.200 4.324 4.527 -0.006 0.000 0.299 118 F C 0.952 176.714 175.800 -0.062 0.000 1.090 118 F CA 1.416 59.335 58.000 -0.134 0.000 1.307 118 F CB 0.093 38.830 39.000 -0.439 0.000 1.019 118 F HN 0.165 nan 8.300 nan 0.000 0.489 119 Y N 0.824 120.938 120.300 -0.310 0.000 2.439 119 Y HA -0.104 4.442 4.550 -0.006 0.000 0.292 119 Y C 2.181 177.953 175.900 -0.212 0.000 1.130 119 Y CA 1.344 59.213 58.100 -0.384 0.000 1.254 119 Y CB -0.220 38.117 38.460 -0.204 0.000 1.000 119 Y HN 0.212 nan 8.280 nan 0.000 0.554 120 E N -0.752 119.477 120.200 0.048 0.000 2.035 120 E HA -0.147 4.199 4.350 -0.006 0.000 0.191 120 E C 1.853 178.515 176.600 0.104 0.000 0.966 120 E CA 0.867 57.300 56.400 0.056 0.000 0.823 120 E CB -0.397 29.322 29.700 0.031 0.000 0.791 120 E HN 0.547 nan 8.360 nan 0.000 0.459 121 H N 0.843 119.856 119.070 -0.096 0.000 2.568 121 H HA 0.115 4.668 4.556 -0.005 0.000 0.281 121 H C 0.980 176.269 175.328 -0.064 0.000 1.028 121 H CA 1.009 57.022 56.048 -0.058 0.000 1.199 121 H CB -0.939 28.785 29.762 -0.064 0.000 1.352 121 H HN 0.278 nan 8.280 nan 0.000 0.605 122 G N 0.119 108.729 108.800 -0.315 0.000 2.601 122 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.252 122 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.252 122 G C 1.270 175.861 174.900 -0.514 0.000 1.294 122 G CA 1.455 46.356 45.100 -0.332 0.000 0.912 122 G HN 0.905 nan 8.290 nan 0.000 0.574 123 A N -0.578 122.074 122.820 -0.281 0.000 1.851 123 A HA 0.296 4.612 4.320 -0.006 0.000 0.216 123 A C 1.643 179.046 177.584 -0.302 0.000 1.195 123 A CA 1.929 53.827 52.037 -0.233 0.000 0.622 123 A CB -0.463 18.497 19.000 -0.065 0.000 0.831 123 A HN 1.088 nan 8.150 nan 0.000 0.444 124 L N -0.128 120.893 121.223 -0.337 0.000 2.379 124 L HA 0.309 4.646 4.340 -0.006 0.000 0.269 124 L C -0.639 175.937 176.870 -0.491 0.000 1.084 124 L CA -0.658 53.899 54.840 -0.473 0.000 0.802 124 L CB 0.846 42.473 42.059 -0.720 0.000 1.175 124 L HN 0.243 nan 8.230 nan 0.000 0.448 125 D N 0.542 120.808 120.400 -0.223 0.000 2.428 125 D HA 0.118 4.754 4.640 -0.006 0.000 0.221 125 D C 0.333 176.521 176.300 -0.186 0.000 1.123 125 D CA -0.193 53.827 54.000 0.032 0.000 0.869 125 D CB 0.709 41.602 40.800 0.155 0.000 1.032 125 D HN 0.257 nan 8.370 nan 0.000 0.506 126 Y N 2.531 122.855 120.300 0.040 0.000 2.395 126 Y HA -0.002 4.544 4.550 -0.006 0.000 0.293 126 Y C 2.161 178.070 175.900 0.014 0.000 1.123 126 Y CA 0.716 58.789 58.100 -0.044 0.000 1.227 126 Y CB 0.135 38.608 38.460 0.021 0.000 1.012 126 Y HN 0.323 nan 8.280 nan 0.000 0.552 127 K N -0.166 120.349 120.400 0.191 0.000 2.001 127 K HA -0.120 4.197 4.320 -0.006 0.000 0.208 127 K C 2.219 178.884 176.600 0.108 0.000 1.048 127 K CA 0.926 57.313 56.287 0.167 0.000 0.932 127 K CB -0.187 32.382 32.500 0.114 0.000 0.715 127 K HN 0.129 nan 8.250 nan 0.000 0.437 128 R N 1.027 121.552 120.500 0.041 0.000 2.115 128 R HA -0.199 4.138 4.340 -0.006 0.000 0.239 128 R C 2.482 178.787 176.300 0.008 0.000 1.133 128 R CA 1.754 57.864 56.100 0.017 0.000 0.935 128 R CB -0.750 29.538 30.300 -0.018 0.000 0.853 128 R HN 0.168 nan 8.270 nan 0.000 0.433 129 L N 0.173 121.357 121.223 -0.065 0.000 2.043 129 L HA -0.168 4.168 4.340 -0.006 0.000 0.212 129 L C 1.627 178.443 176.870 -0.090 0.000 1.075 129 L CA 1.832 56.583 54.840 -0.149 0.000 0.752 129 L CB -0.480 41.393 42.059 -0.310 0.000 0.891 129 L HN 0.097 nan 8.230 nan 0.000 0.432 130 F N -0.945 119.060 119.950 0.092 0.000 2.258 130 F HA 0.404 4.928 4.527 -0.006 0.000 0.262 130 F C 1.617 177.450 175.800 0.055 0.000 1.124 130 F CA 0.008 58.052 58.000 0.073 0.000 1.069 130 F CB -0.824 38.222 39.000 0.077 0.000 1.081 130 F HN 0.110 nan 8.300 nan 0.000 0.555 148 T N 0.944 115.504 114.554 0.011 0.000 3.097 148 T HA 0.452 4.799 4.350 -0.006 0.000 0.332 148 T C 0.916 175.595 174.700 -0.035 0.000 1.269 148 T CA -0.456 61.681 62.100 0.061 0.000 1.076 148 T CB 0.635 69.608 68.868 0.175 0.000 1.209 148 T HN 0.453 nan 8.240 nan 0.000 0.474 149 L N 2.437 123.543 121.223 -0.195 0.000 2.034 149 L HA -0.183 4.154 4.340 -0.006 0.000 0.217 149 L C 2.790 179.592 176.870 -0.114 0.000 1.077 149 L CA 2.457 57.039 54.840 -0.431 0.000 0.769 149 L CB -1.066 40.318 42.059 -1.126 0.000 0.890 149 L HN 0.802 nan 8.230 nan 0.000 0.435 150 T N -1.242 113.327 114.554 0.024 0.000 2.635 150 T HA -0.336 4.010 4.350 -0.006 0.000 0.267 150 T C 1.799 176.534 174.700 0.059 0.000 1.040 150 T CA 1.859 64.007 62.100 0.079 0.000 1.156 150 T CB -0.277 68.635 68.868 0.072 0.000 0.863 150 T HN 0.362 nan 8.240 nan 0.000 0.430 151 Q N 0.265 120.089 119.800 0.041 0.000 2.077 151 Q HA -0.208 4.128 4.340 -0.006 0.000 0.206 151 Q C 2.513 178.562 176.000 0.082 0.000 0.989 151 Q CA 1.397 57.231 55.803 0.052 0.000 0.853 151 Q CB -0.050 28.706 28.738 0.031 0.000 0.907 151 Q HN 0.476 nan 8.270 nan 0.000 0.418 152 Q N -0.294 119.557 119.800 0.085 0.000 2.002 152 Q HA -0.172 4.165 4.340 -0.006 0.000 0.204 152 Q C 2.306 178.388 176.000 0.135 0.000 0.988 152 Q CA 1.649 57.528 55.803 0.126 0.000 0.843 152 Q CB -0.782 28.087 28.738 0.218 0.000 0.908 152 Q HN 0.324 nan 8.270 nan 0.000 0.420 153 V N 0.832 120.844 119.914 0.164 0.000 2.313 153 V HA -0.271 3.846 4.120 -0.006 0.000 0.253 153 V C 2.483 178.643 176.094 0.110 0.000 1.070 153 V CA 1.786 64.162 62.300 0.127 0.000 1.057 153 V CB -0.578 31.321 31.823 0.126 0.000 0.653 153 V HN 0.127 nan 8.190 nan 0.000 0.450 154 V N -0.641 119.345 119.914 0.121 0.000 2.302 154 V HA -0.208 3.908 4.120 -0.006 0.000 0.243 154 V C 2.355 178.612 176.094 0.273 0.000 1.036 154 V CA 2.095 64.490 62.300 0.159 0.000 1.020 154 V CB -0.661 31.229 31.823 0.111 0.000 0.657 154 V HN 0.544 nan 8.190 nan 0.000 0.453 155 K N 0.416 120.947 120.400 0.217 0.000 2.107 155 K HA -0.351 3.966 4.320 -0.006 0.000 0.211 155 K C 1.865 178.518 176.600 0.088 0.000 1.049 155 K CA 2.534 58.918 56.287 0.161 0.000 0.927 155 K CB -0.404 32.149 32.500 0.089 0.000 0.714 155 K HN 0.556 nan 8.250 nan 0.000 0.452 156 D N -0.596 119.855 120.400 0.086 0.000 2.182 156 D HA -0.135 4.501 4.640 -0.006 0.000 0.201 156 D C 1.521 177.853 176.300 0.054 0.000 0.986 156 D CA 1.525 55.551 54.000 0.043 0.000 0.847 156 D CB 0.068 40.888 40.800 0.034 0.000 0.942 156 D HN 0.376 nan 8.370 nan 0.000 0.467 157 A N -0.437 122.463 122.820 0.133 0.000 1.887 157 A HA 0.113 4.430 4.320 -0.006 0.000 0.210 157 A C 1.629 179.324 177.584 0.186 0.000 1.221 157 A CA 0.881 53.007 52.037 0.149 0.000 0.635 157 A CB -0.604 18.492 19.000 0.160 0.000 0.881 157 A HN 0.412 nan 8.150 nan 0.000 0.456 158 F N -1.145 118.810 119.950 0.008 0.000 2.653 158 F HA 0.524 5.047 4.527 -0.006 0.000 0.304 158 F C 0.134 175.922 175.800 -0.020 0.000 1.092 158 F CA -1.286 56.716 58.000 0.003 0.000 1.279 158 F CB -0.099 38.911 39.000 0.016 0.000 1.044 158 F HN 0.057 nan 8.300 nan 0.000 0.564 165 I N -0.203 120.360 120.570 -0.012 0.000 5.347 165 I HA 0.309 4.476 4.170 -0.006 0.000 0.346 165 I C 0.781 176.901 176.117 0.005 0.000 1.177 165 I CA 0.877 62.175 61.300 -0.004 0.000 1.553 165 I CB 1.279 39.276 38.000 -0.005 0.000 1.757 165 I HN 0.348 nan 8.210 nan 0.000 0.603 166 G N 1.198 110.002 108.800 0.007 0.000 3.934 166 G HA2 0.064 4.020 3.960 -0.006 0.000 0.212 166 G HA3 0.064 4.020 3.960 -0.006 0.000 0.212 166 G C 1.030 175.951 174.900 0.036 0.000 1.126 166 G CA 0.247 45.359 45.100 0.020 0.000 0.877 166 G HN 0.265 nan 8.290 nan 0.000 0.556 167 R N 0.583 121.100 120.500 0.029 0.000 2.328 167 R HA 0.168 4.504 4.340 -0.006 0.000 0.207 167 R C 1.738 178.101 176.300 0.104 0.000 1.056 167 R CA 1.096 57.233 56.100 0.061 0.000 1.016 167 R CB -0.092 30.205 30.300 -0.004 0.000 0.872 167 R HN 0.074 nan 8.270 nan 0.000 0.471 168 K N 0.728 121.168 120.400 0.068 0.000 2.217 168 K HA 0.119 4.435 4.320 -0.006 0.000 0.202 168 K C 1.876 178.536 176.600 0.099 0.000 1.051 168 K CA 1.268 57.602 56.287 0.079 0.000 0.952 168 K CB -0.123 32.402 32.500 0.041 0.000 0.736 168 K HN 0.363 nan 8.250 nan 0.000 0.453 169 A N 0.540 123.413 122.820 0.088 0.000 1.968 169 A HA -0.157 4.159 4.320 -0.006 0.000 0.217 169 A C 1.881 179.542 177.584 0.128 0.000 1.169 169 A CA 1.094 53.184 52.037 0.089 0.000 0.638 169 A CB -0.298 18.735 19.000 0.056 0.000 0.812 169 A HN 0.336 nan 8.150 nan 0.000 0.446 170 Q N -0.313 119.579 119.800 0.153 0.000 2.167 170 Q HA -0.171 4.166 4.340 -0.006 0.000 0.202 170 Q C 1.789 177.878 176.000 0.148 0.000 0.970 170 Q CA 1.392 57.292 55.803 0.162 0.000 0.855 170 Q CB -0.157 28.718 28.738 0.228 0.000 0.911 170 Q HN 0.760 nan 8.270 nan 0.000 0.438 171 E N 1.041 121.393 120.200 0.255 0.000 2.031 171 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 171 E C 2.108 178.775 176.600 0.112 0.000 0.994 171 E CA 0.938 57.467 56.400 0.215 0.000 0.800 171 E CB -0.186 29.668 29.700 0.255 0.000 0.752 171 E HN 0.340 nan 8.360 nan 0.000 0.447 172 A N 1.072 123.959 122.820 0.113 0.000 1.884 172 A HA -0.270 4.046 4.320 -0.006 0.000 0.219 172 A C 2.110 179.762 177.584 0.113 0.000 1.197 172 A CA 1.928 54.017 52.037 0.087 0.000 0.637 172 A CB -1.032 18.014 19.000 0.077 0.000 0.827 172 A HN 0.466 nan 8.150 nan 0.000 0.450 173 Y N -0.250 120.063 120.300 0.023 0.000 2.145 173 Y HA -0.149 4.398 4.550 -0.006 0.000 0.286 173 Y C 1.965 177.897 175.900 0.053 0.000 1.145 173 Y CA 1.768 59.886 58.100 0.031 0.000 1.148 173 Y CB -0.279 38.173 38.460 -0.012 0.000 0.981 173 Y HN 0.192 nan 8.280 nan 0.000 0.507 174 L N -0.096 121.141 121.223 0.023 0.000 2.083 174 L HA -0.218 4.119 4.340 -0.006 0.000 0.209 174 L C 2.566 179.370 176.870 -0.109 0.000 1.083 174 L CA 1.948 56.719 54.840 -0.114 0.000 0.752 174 L CB -1.350 40.584 42.059 -0.208 0.000 0.899 174 L HN 0.201 nan 8.230 nan 0.000 0.433 175 S N -1.722 113.953 115.700 -0.041 0.000 2.368 175 S HA -0.252 4.215 4.470 -0.006 0.000 0.225 175 S C 1.900 176.470 174.600 -0.051 0.000 1.030 175 S CA 1.333 59.520 58.200 -0.023 0.000 0.999 175 S CB -0.568 62.636 63.200 0.005 0.000 0.844 175 S HN 0.503 nan 8.310 nan 0.000 0.459 176 Y N 2.694 122.889 120.300 -0.176 0.000 2.070 176 Y HA -0.211 4.335 4.550 -0.006 0.000 0.280 176 Y C 2.600 178.360 175.900 -0.233 0.000 1.148 176 Y CA 1.693 59.674 58.100 -0.198 0.000 1.125 176 Y CB -0.233 38.092 38.460 -0.224 0.000 0.975 176 Y HN -0.023 nan 8.280 nan 0.000 0.492 177 R N 0.799 121.122 120.500 -0.295 0.000 2.112 177 R HA -0.233 4.104 4.340 -0.006 0.000 0.242 177 R C 2.493 178.641 176.300 -0.253 0.000 1.137 177 R CA 1.824 57.727 56.100 -0.330 0.000 0.944 177 R CB -1.371 28.739 30.300 -0.317 0.000 0.857 177 R HN 0.561 nan 8.270 nan 0.000 0.435 178 L N 1.092 122.229 121.223 -0.144 0.000 2.079 178 L HA -0.164 4.173 4.340 -0.006 0.000 0.210 178 L C 1.866 178.718 176.870 -0.031 0.000 1.081 178 L CA 1.628 56.465 54.840 -0.005 0.000 0.752 178 L CB -0.251 41.832 42.059 0.039 0.000 0.896 178 L HN 0.200 nan 8.230 nan 0.000 0.433 179 E N -0.497 119.609 120.200 -0.156 0.000 2.347 179 E HA -0.165 4.182 4.350 -0.006 0.000 0.196 179 E C 2.028 178.469 176.600 -0.264 0.000 1.008 179 E CA 0.557 56.844 56.400 -0.188 0.000 0.852 179 E CB 0.195 29.752 29.700 -0.238 0.000 0.783 179 E HN 0.582 nan 8.360 nan 0.000 0.505 180 Q N -0.068 119.510 119.800 -0.370 0.000 2.302 180 Q HA 0.006 4.343 4.340 -0.006 0.000 0.202 180 Q C 1.618 177.463 176.000 -0.258 0.000 0.936 180 Q CA 0.629 56.220 55.803 -0.354 0.000 0.886 180 Q CB 0.296 28.762 28.738 -0.453 0.000 0.986 180 Q HN 0.386 nan 8.270 nan 0.000 0.487 181 E N -0.978 119.059 120.200 -0.272 0.000 2.102 181 E HA 0.007 4.354 4.350 -0.006 0.000 0.190 181 E C -0.265 176.021 176.600 -0.524 0.000 0.971 181 E CA 0.388 56.533 56.400 -0.426 0.000 0.821 181 E CB 0.421 29.790 29.700 -0.553 0.000 0.777 181 E HN 0.177 nan 8.360 nan 0.000 0.460 182 Y N 0.437 120.703 120.300 -0.056 0.000 2.446 182 Y HA 0.205 4.751 4.550 -0.006 0.000 0.338 182 Y C 0.625 176.513 175.900 -0.019 0.000 1.055 182 Y CA -1.179 56.910 58.100 -0.018 0.000 1.101 182 Y CB 1.599 40.066 38.460 0.012 0.000 1.221 182 Y HN -0.096 nan 8.280 nan 0.000 0.460 183 S N 1.633 117.437 115.700 0.174 0.000 2.617 183 S HA 0.131 4.597 4.470 -0.006 0.000 0.255 183 S C 1.040 175.717 174.600 0.128 0.000 1.318 183 S CA -0.612 57.652 58.200 0.107 0.000 0.978 183 S CB 0.781 64.048 63.200 0.112 0.000 0.961 183 S HN 0.658 nan 8.310 nan 0.000 0.582 184 K N 0.511 120.962 120.400 0.084 0.000 2.148 184 K HA -0.056 4.261 4.320 -0.006 0.000 0.204 184 K C 1.517 178.297 176.600 0.300 0.000 1.050 184 K CA 1.341 57.644 56.287 0.026 0.000 0.942 184 K CB -0.758 31.660 32.500 -0.138 0.000 0.724 184 K HN 0.625 nan 8.250 nan 0.000 0.446 185 D N 1.234 121.842 120.400 0.348 0.000 2.117 185 D HA -0.118 4.518 4.640 -0.006 0.000 0.198 185 D C 1.450 177.916 176.300 0.277 0.000 0.982 185 D CA 0.972 55.197 54.000 0.375 0.000 0.828 185 D CB -0.164 40.806 40.800 0.283 0.000 0.967 185 D HN 0.110 nan 8.370 nan 0.000 0.464 186 D N 0.421 120.949 120.400 0.213 0.000 2.116 186 D HA -0.128 4.508 4.640 -0.006 0.000 0.193 186 D C 2.279 178.652 176.300 0.121 0.000 0.998 186 D CA 0.599 54.682 54.000 0.139 0.000 0.836 186 D CB -0.282 40.617 40.800 0.165 0.000 0.951 186 D HN 0.283 nan 8.370 nan 0.000 0.449 187 I N 0.091 120.783 120.570 0.203 0.000 2.202 187 I HA -0.236 3.931 4.170 -0.006 0.000 0.242 187 I C 2.296 178.571 176.117 0.264 0.000 1.091 187 I CA 0.627 62.058 61.300 0.219 0.000 1.368 187 I CB -0.310 37.876 38.000 0.309 0.000 1.058 187 I HN -0.077 nan 8.210 nan 0.000 0.410 188 F N 2.000 122.022 119.950 0.119 0.000 2.126 188 F HA -0.278 4.245 4.527 -0.006 0.000 0.299 188 F C 2.661 178.487 175.800 0.043 0.000 1.096 188 F CA 1.952 59.931 58.000 -0.036 0.000 1.255 188 F CB -0.846 38.189 39.000 0.059 0.000 0.997 188 F HN 0.149 nan 8.300 nan 0.000 0.479 189 Q N -0.136 119.739 119.800 0.124 0.000 2.016 189 Q HA -0.145 4.192 4.340 -0.006 0.000 0.200 189 Q C 2.148 178.148 176.000 0.000 0.000 0.978 189 Q CA 2.275 58.062 55.803 -0.027 0.000 0.833 189 Q CB -0.303 28.433 28.738 -0.004 0.000 0.895 189 Q HN 0.237 nan 8.270 nan 0.000 0.427 190 V N 0.679 120.619 119.914 0.044 0.000 2.380 190 V HA -0.291 3.825 4.120 -0.006 0.000 0.251 190 V C 2.052 178.185 176.094 0.064 0.000 1.063 190 V CA 2.146 64.466 62.300 0.034 0.000 1.055 190 V CB -0.925 30.902 31.823 0.005 0.000 0.657 190 V HN 0.503 nan 8.190 nan 0.000 0.455 191 Y N 0.482 120.781 120.300 -0.002 0.000 2.145 191 Y HA -0.202 4.344 4.550 -0.006 0.000 0.286 191 Y C 2.186 178.083 175.900 -0.005 0.000 1.145 191 Y CA 1.721 59.820 58.100 -0.002 0.000 1.148 191 Y CB -0.132 38.335 38.460 0.012 0.000 0.981 191 Y HN 0.154 nan 8.280 nan 0.000 0.507 192 L N 0.330 121.586 121.223 0.056 0.000 2.465 192 L HA -0.140 4.197 4.340 -0.006 0.000 0.224 192 L C 1.226 178.043 176.870 -0.088 0.000 1.145 192 L CA 0.691 55.506 54.840 -0.042 0.000 0.834 192 L CB -0.406 41.566 42.059 -0.146 0.000 0.944 192 L HN 0.300 nan 8.230 nan 0.000 0.451 193 N N -0.610 118.045 118.700 -0.075 0.000 2.250 193 N HA 0.032 4.768 4.740 -0.006 0.000 0.190 193 N C 1.257 176.829 175.510 0.103 0.000 1.116 193 N CA 0.535 53.561 53.050 -0.040 0.000 0.881 193 N CB 0.633 39.105 38.487 -0.025 0.000 1.006 193 N HN 0.246 nan 8.380 nan 0.000 0.491 194 K N 0.110 120.527 120.400 0.029 0.000 2.491 194 K HA 0.253 4.569 4.320 -0.006 0.000 0.211 194 K C 0.267 176.859 176.600 -0.012 0.000 1.210 194 K CA -0.085 56.238 56.287 0.061 0.000 1.003 194 K CB 1.243 33.768 32.500 0.041 0.000 1.009 194 K HN 0.104 nan 8.250 nan 0.000 0.577 195 I N -1.198 119.267 120.570 -0.175 0.000 2.638 195 I HA 0.188 4.355 4.170 -0.006 0.000 0.286 195 I C -0.091 175.912 176.117 -0.190 0.000 1.088 195 I CA -0.672 60.456 61.300 -0.286 0.000 1.397 195 I CB 0.302 37.892 38.000 -0.683 0.000 1.414 195 I HN -0.109 nan 8.210 nan 0.000 0.566 196 Y N 4.724 124.861 120.300 -0.272 0.000 2.319 196 Y HA 0.249 4.795 4.550 -0.006 0.000 0.328 196 Y C -0.408 175.322 175.900 -0.284 0.000 1.133 196 Y CA -0.094 57.912 58.100 -0.158 0.000 1.265 196 Y CB 0.737 39.143 38.460 -0.090 0.000 1.218 196 Y HN 0.587 nan 8.280 nan 0.000 0.508 197 Y N 3.479 123.425 120.300 -0.589 0.000 2.660 197 Y HA 0.248 4.794 4.550 -0.007 0.000 0.254 197 Y C 0.626 176.222 175.900 -0.505 0.000 1.176 197 Y CA 0.390 58.239 58.100 -0.420 0.000 1.195 197 Y CB 0.247 38.562 38.460 -0.242 0.000 1.190 197 Y HN 0.779 nan 8.280 nan 0.000 0.535 198 S N 0.309 115.364 115.700 -1.075 0.000 3.998 198 S HA -0.208 4.258 4.470 -0.006 0.000 0.668 198 S C -0.267 174.104 174.600 -0.381 0.000 1.288 198 S CA 0.077 57.926 58.200 -0.584 0.000 1.411 198 S CB -0.806 62.395 63.200 0.001 0.000 0.368 198 S HN 0.671 nan 8.310 nan 0.000 1.206 199 D N 0.379 120.748 120.400 -0.051 0.000 2.733 199 D HA -0.143 4.494 4.640 -0.006 0.000 0.232 199 D C 0.931 177.148 176.300 -0.139 0.000 1.161 199 D CA 3.004 56.970 54.000 -0.056 0.000 0.653 199 D CB -1.903 38.840 40.800 -0.096 0.000 1.052 199 D HN 2.031 nan 8.370 nan 0.000 0.424 200 G N -1.976 106.846 108.800 0.037 0.000 2.176 200 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.252 200 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.252 200 G C 0.235 175.129 174.900 -0.010 0.000 1.024 200 G CA 0.177 45.373 45.100 0.160 0.000 0.755 200 G HN 0.610 nan 8.290 nan 0.000 0.507 201 V N 1.223 120.998 119.914 -0.233 0.000 2.398 201 V HA 0.776 4.893 4.120 -0.006 0.000 0.286 201 V C 0.584 176.679 176.094 0.002 0.000 1.026 201 V CA 0.183 62.382 62.300 -0.169 0.000 0.868 201 V CB 1.718 33.365 31.823 -0.294 0.000 0.982 201 V HN 0.816 nan 8.190 nan 0.000 0.443 202 T N 0.571 115.216 114.554 0.152 0.000 2.809 202 T HA 0.785 5.132 4.350 -0.006 0.000 0.284 202 T C -0.072 174.734 174.700 0.177 0.000 0.992 202 T CA -0.169 62.086 62.100 0.259 0.000 0.957 202 T CB 1.258 70.314 68.868 0.313 0.000 0.942 202 T HN 1.865 nan 8.240 nan 0.000 0.439 203 G N 2.478 111.418 108.800 0.233 0.000 3.367 203 G HA2 -0.000 3.956 3.960 -0.006 0.000 0.686 203 G HA3 -0.000 3.956 3.960 -0.006 0.000 0.686 203 G C 0.155 174.922 174.900 -0.222 0.000 1.146 203 G CA -0.332 44.768 45.100 0.001 0.000 0.913 203 G HN 1.002 nan 8.290 nan 0.000 0.554 204 I N 1.709 122.147 120.570 -0.220 0.000 2.248 204 I HA -0.151 4.015 4.170 -0.006 0.000 0.248 204 I C 2.593 178.534 176.117 -0.294 0.000 1.107 204 I CA 2.843 63.889 61.300 -0.424 0.000 1.373 204 I CB -0.084 37.831 38.000 -0.141 0.000 1.055 204 I HN 0.765 nan 8.210 nan 0.000 0.418 205 K N 1.014 121.283 120.400 -0.220 0.000 2.032 205 K HA -0.124 4.192 4.320 -0.006 0.000 0.209 205 K C 1.955 178.475 176.600 -0.132 0.000 1.048 205 K CA 1.992 58.184 56.287 -0.160 0.000 0.927 205 K CB -0.532 31.866 32.500 -0.169 0.000 0.712 205 K HN 0.360 nan 8.250 nan 0.000 0.441 206 A N 0.075 122.792 122.820 -0.171 0.000 2.021 206 A HA 0.233 4.550 4.320 -0.006 0.000 0.216 206 A C 2.234 179.774 177.584 -0.074 0.000 1.163 206 A CA 1.108 53.086 52.037 -0.098 0.000 0.676 206 A CB -0.607 18.331 19.000 -0.103 0.000 0.818 206 A HN 0.430 nan 8.150 nan 0.000 0.453 207 A N -0.258 122.425 122.820 -0.229 0.000 2.067 207 A HA 0.277 4.594 4.320 -0.006 0.000 0.219 207 A C 2.268 179.859 177.584 0.012 0.000 1.158 207 A CA 1.724 53.616 52.037 -0.241 0.000 0.661 207 A CB -0.519 17.889 19.000 -0.985 0.000 0.801 207 A HN 0.824 nan 8.150 nan 0.000 0.452 208 A N -0.034 122.781 122.820 -0.007 0.000 1.887 208 A HA 0.084 4.401 4.320 -0.006 0.000 0.212 208 A C 1.973 179.652 177.584 0.158 0.000 1.198 208 A CA 1.677 53.794 52.037 0.134 0.000 0.628 208 A CB -0.347 18.709 19.000 0.093 0.000 0.847 208 A HN 0.369 nan 8.150 nan 0.000 0.449 209 K N -0.927 119.529 120.400 0.093 0.000 2.218 209 K HA -0.194 4.122 4.320 -0.006 0.000 0.205 209 K C 1.534 178.191 176.600 0.095 0.000 1.046 209 K CA 1.880 58.217 56.287 0.085 0.000 0.933 209 K CB -0.634 31.898 32.500 0.053 0.000 0.728 209 K HN 0.604 nan 8.250 nan 0.000 0.454 210 Y N -0.931 119.356 120.300 -0.022 0.000 2.163 210 Y HA -0.089 4.457 4.550 -0.007 0.000 0.288 210 Y C 1.526 177.329 175.900 -0.163 0.000 1.112 210 Y CA 1.486 59.530 58.100 -0.093 0.000 1.104 210 Y CB -0.327 38.049 38.460 -0.140 0.000 1.016 210 Y HN 0.035 nan 8.280 nan 0.000 0.497 211 Y N -1.179 119.041 120.300 -0.134 0.000 2.352 211 Y HA -0.126 4.421 4.550 -0.005 0.000 0.292 211 Y C 1.257 176.730 175.900 -0.712 0.000 1.136 211 Y CA 1.869 59.622 58.100 -0.578 0.000 1.227 211 Y CB -0.165 37.786 38.460 -0.848 0.000 0.991 211 Y HN 0.172 nan 8.280 nan 0.000 0.545 212 F N -2.528 117.488 119.950 0.110 0.000 2.871 212 F HA 0.187 4.710 4.527 -0.007 0.000 0.344 212 F C 0.858 176.669 175.800 0.018 0.000 1.078 212 F CA -0.212 57.818 58.000 0.051 0.000 1.149 212 F CB 0.281 39.315 39.000 0.057 0.000 1.087 212 F HN -0.188 nan 8.300 nan 0.000 0.557 213 N N 1.686 120.468 118.700 0.136 0.000 2.741 213 N HA -0.227 4.510 4.740 -0.006 0.000 0.251 213 N C -0.583 174.981 175.510 0.090 0.000 1.112 213 N CA 0.742 53.839 53.050 0.079 0.000 0.750 213 N CB -0.830 37.684 38.487 0.046 0.000 1.119 213 N HN 0.302 nan 8.380 nan 0.000 0.561 214 K N 0.023 120.499 120.400 0.128 0.000 2.123 214 K HA 0.300 4.616 4.320 -0.006 0.000 0.248 214 K C -0.390 176.247 176.600 0.062 0.000 0.969 214 K CA -0.850 55.490 56.287 0.088 0.000 0.882 214 K CB 0.761 33.318 32.500 0.095 0.000 1.080 214 K HN 0.071 nan 8.250 nan 0.000 0.441 215 D N 1.262 121.683 120.400 0.036 0.000 2.358 215 D HA 0.072 4.708 4.640 -0.006 0.000 0.244 215 D C 1.428 177.737 176.300 0.016 0.000 1.163 215 D CA -0.146 53.867 54.000 0.021 0.000 0.945 215 D CB 0.875 41.683 40.800 0.013 0.000 1.152 215 D HN 0.331 nan 8.370 nan 0.000 0.451 216 L N 0.813 122.037 121.223 0.003 0.000 2.093 216 L HA -0.207 4.129 4.340 -0.006 0.000 0.208 216 L C 2.319 179.187 176.870 -0.002 0.000 1.085 216 L CA 1.234 56.072 54.840 -0.003 0.000 0.755 216 L CB -0.376 41.669 42.059 -0.023 0.000 0.904 216 L HN 0.469 nan 8.230 nan 0.000 0.435 217 K N 1.070 121.469 120.400 -0.002 0.000 2.000 217 K HA -0.221 4.095 4.320 -0.006 0.000 0.218 217 K C 0.537 177.136 176.600 -0.002 0.000 1.053 217 K CA 2.053 58.339 56.287 -0.001 0.000 0.946 217 K CB -0.854 31.646 32.500 0.000 0.000 0.723 217 K HN 0.340 nan 8.250 nan 0.000 0.446 218 D N 1.522 121.921 120.400 -0.002 0.000 3.134 218 D HA 0.211 4.848 4.640 -0.006 0.000 0.248 218 D C -0.205 176.084 176.300 -0.017 0.000 1.273 218 D CA -0.436 53.559 54.000 -0.008 0.000 0.904 218 D CB -0.141 40.656 40.800 -0.004 0.000 1.089 218 D HN 0.461 nan 8.370 nan 0.000 0.478 219 L N -1.696 119.513 121.223 -0.024 0.000 2.354 219 L HA 0.665 5.001 4.340 -0.006 0.000 0.269 219 L C -0.315 176.514 176.870 -0.069 0.000 1.005 219 L CA -1.307 53.498 54.840 -0.059 0.000 0.819 219 L CB 1.545 43.578 42.059 -0.043 0.000 1.311 219 L HN -0.029 nan 8.230 nan 0.000 0.423 220 N N 2.180 120.811 118.700 -0.115 0.000 2.366 220 N HA 0.180 4.917 4.740 -0.006 0.000 0.277 220 N C 0.577 176.052 175.510 -0.059 0.000 1.275 220 N CA -0.556 52.443 53.050 -0.084 0.000 0.964 220 N CB 0.577 39.004 38.487 -0.101 0.000 1.167 220 N HN 0.873 nan 8.380 nan 0.000 0.568 221 L N -1.157 120.050 121.223 -0.026 0.000 2.005 221 L HA -0.090 4.247 4.340 -0.006 0.000 0.207 221 L C 2.213 179.094 176.870 0.020 0.000 1.072 221 L CA 1.910 56.757 54.840 0.011 0.000 0.744 221 L CB -0.978 41.102 42.059 0.035 0.000 0.895 221 L HN 0.841 nan 8.230 nan 0.000 0.433 222 A N -0.343 122.479 122.820 0.003 0.000 1.933 222 A HA -0.251 4.066 4.320 -0.006 0.000 0.218 222 A C 1.986 179.579 177.584 0.015 0.000 1.175 222 A CA 1.752 53.801 52.037 0.020 0.000 0.628 222 A CB -0.482 18.514 19.000 -0.007 0.000 0.814 222 A HN 0.555 nan 8.150 nan 0.000 0.444 223 E N -0.370 119.772 120.200 -0.097 0.000 2.110 223 E HA -0.192 4.155 4.350 -0.006 0.000 0.193 223 E C 1.998 178.639 176.600 0.068 0.000 0.988 223 E CA 1.300 57.610 56.400 -0.150 0.000 0.804 223 E CB -0.146 29.224 29.700 -0.550 0.000 0.745 223 E HN 0.748 nan 8.360 nan 0.000 0.458 224 E N 0.628 120.849 120.200 0.035 0.000 2.047 224 E HA -0.170 4.177 4.350 -0.006 0.000 0.191 224 E C 2.147 178.801 176.600 0.090 0.000 0.987 224 E CA 0.861 57.300 56.400 0.065 0.000 0.799 224 E CB -0.127 29.599 29.700 0.043 0.000 0.752 224 E HN 0.214 nan 8.360 nan 0.000 0.449 225 A N 0.925 123.802 122.820 0.095 0.000 1.908 225 A HA -0.243 4.073 4.320 -0.006 0.000 0.218 225 A C 2.064 179.712 177.584 0.107 0.000 1.181 225 A CA 1.640 53.736 52.037 0.098 0.000 0.627 225 A CB -0.863 18.204 19.000 0.113 0.000 0.818 225 A HN 0.458 nan 8.150 nan 0.000 0.445 226 Y N 0.189 120.509 120.300 0.034 0.000 2.163 226 Y HA -0.086 4.460 4.550 -0.007 0.000 0.288 226 Y C 1.945 177.857 175.900 0.019 0.000 1.136 226 Y CA 1.703 59.815 58.100 0.019 0.000 1.147 226 Y CB -0.213 38.280 38.460 0.055 0.000 0.987 226 Y HN 0.179 nan 8.280 nan 0.000 0.509 227 L N 0.015 121.243 121.223 0.009 0.000 2.353 227 L HA -0.216 4.121 4.340 -0.006 0.000 0.220 227 L C 2.524 179.401 176.870 0.012 0.000 1.133 227 L CA 1.014 55.807 54.840 -0.078 0.000 0.798 227 L CB -0.735 41.352 42.059 0.047 0.000 0.922 227 L HN 0.461 nan 8.230 nan 0.000 0.445 228 A N -0.373 122.454 122.820 0.011 0.000 1.935 228 A HA 0.051 4.368 4.320 -0.006 0.000 0.214 228 A C 2.290 179.868 177.584 -0.010 0.000 1.178 228 A CA 1.162 53.232 52.037 0.055 0.000 0.640 228 A CB -0.603 18.434 19.000 0.063 0.000 0.825 228 A HN 0.388 nan 8.150 nan 0.000 0.447 229 G N -0.540 108.192 108.800 -0.113 0.000 2.603 229 G HA2 0.099 4.055 3.960 -0.006 0.000 0.214 229 G HA3 0.099 4.055 3.960 -0.006 0.000 0.214 229 G C 1.374 176.127 174.900 -0.245 0.000 1.140 229 G CA 0.798 45.790 45.100 -0.180 0.000 0.800 229 G HN 0.391 nan 8.290 nan 0.000 0.533 230 L N 1.849 122.868 121.223 -0.341 0.000 1.990 230 L HA 0.002 4.338 4.340 -0.006 0.000 0.213 230 L C -0.121 176.719 176.870 -0.051 0.000 1.072 230 L CA 2.110 56.779 54.840 -0.285 0.000 0.755 230 L CB -1.034 40.729 42.059 -0.493 0.000 0.889 230 L HN 0.058 nan 8.230 nan 0.000 0.432 231 P HA -0.217 nan 4.420 nan 0.000 0.219 231 P C 1.468 178.739 177.300 -0.048 0.000 1.146 231 P CA 1.343 64.291 63.100 -0.252 0.000 0.808 231 P CB -0.125 31.326 31.700 -0.415 0.000 0.779 232 Q N 0.217 120.057 119.800 0.067 0.000 1.956 232 Q HA -0.140 4.196 4.340 -0.006 0.000 0.208 232 Q C 0.481 176.533 176.000 0.086 0.000 0.998 232 Q CA 1.989 57.865 55.803 0.122 0.000 0.855 232 Q CB -0.227 28.646 28.738 0.225 0.000 0.928 232 Q HN 0.180 nan 8.270 nan 0.000 0.418 233 V N -2.578 117.386 119.914 0.083 0.000 2.315 233 V HA 0.315 4.432 4.120 -0.006 0.000 0.265 233 V C -2.430 173.561 176.094 -0.172 0.000 1.019 233 V CA -1.551 60.659 62.300 -0.149 0.000 0.824 233 V CB 1.146 32.767 31.823 -0.336 0.000 1.072 233 V HN 0.094 nan 8.190 nan 0.000 0.448 234 P HA -0.109 nan 4.420 nan 0.000 0.217 234 P C 1.220 178.547 177.300 0.045 0.000 1.148 234 P CA 1.564 64.689 63.100 0.042 0.000 0.834 234 P CB 0.189 31.955 31.700 0.110 0.000 0.783 235 N N -1.348 117.352 118.700 -0.000 0.000 2.300 235 N HA -0.059 4.678 4.740 -0.006 0.000 0.179 235 N C 1.167 176.603 175.510 -0.122 0.000 1.016 235 N CA 0.852 53.906 53.050 0.007 0.000 0.876 235 N CB -0.703 37.790 38.487 0.010 0.000 0.979 235 N HN 0.113 nan 8.380 nan 0.000 0.432 236 N N -0.799 117.705 118.700 -0.326 0.000 2.422 236 N HA 0.037 4.773 4.740 -0.006 0.000 0.181 236 N C 0.631 175.940 175.510 -0.335 0.000 1.080 236 N CA 0.428 53.143 53.050 -0.557 0.000 0.893 236 N CB 0.022 38.130 38.487 -0.630 0.000 0.973 236 N HN 0.465 nan 8.380 nan 0.000 0.456 237 Y N -0.510 119.780 120.300 -0.016 0.000 2.442 237 Y HA 0.214 4.760 4.550 -0.007 0.000 0.250 237 Y C 0.740 176.762 175.900 0.203 0.000 1.113 237 Y CA -0.921 57.226 58.100 0.079 0.000 1.273 237 Y CB 0.408 38.873 38.460 0.008 0.000 1.138 237 Y HN -0.082 nan 8.280 nan 0.000 0.522 238 N N 2.820 121.714 118.700 0.324 0.000 2.414 238 N HA -0.067 4.669 4.740 -0.006 0.000 0.268 238 N C 1.058 176.789 175.510 0.367 0.000 1.286 238 N CA 0.386 53.659 53.050 0.372 0.000 0.896 238 N CB 0.504 39.202 38.487 0.351 0.000 1.093 238 N HN 0.435 nan 8.380 nan 0.000 0.480 239 I N 2.710 123.447 120.570 0.277 0.000 2.179 239 I HA -0.294 3.873 4.170 -0.006 0.000 0.242 239 I C 1.422 177.639 176.117 0.168 0.000 1.088 239 I CA 1.142 62.505 61.300 0.105 0.000 1.357 239 I CB -0.801 37.107 38.000 -0.154 0.000 1.051 239 I HN 0.489 nan 8.210 nan 0.000 0.409 240 Y N 1.541 121.960 120.300 0.200 0.000 2.348 240 Y HA -0.284 4.263 4.550 -0.005 0.000 0.285 240 Y C 2.133 178.088 175.900 0.092 0.000 1.173 240 Y CA 0.969 59.140 58.100 0.119 0.000 1.263 240 Y CB -0.272 38.255 38.460 0.113 0.000 0.974 240 Y HN 0.371 nan 8.280 nan 0.000 0.547 241 D N -2.633 117.942 120.400 0.293 0.000 2.597 241 D HA 0.045 4.682 4.640 -0.006 0.000 0.261 241 D C -0.119 176.121 176.300 -0.101 0.000 1.023 241 D CA 0.768 54.850 54.000 0.136 0.000 0.927 241 D CB 0.155 41.132 40.800 0.294 0.000 1.168 241 D HN 0.292 nan 8.370 nan 0.000 0.491 242 H N -0.144 119.012 119.070 0.144 0.000 2.569 242 H HA 0.278 4.830 4.556 -0.008 0.000 0.247 242 H C -1.990 173.415 175.328 0.128 0.000 1.346 242 H CA -1.459 54.664 56.048 0.125 0.000 1.502 242 H CB 1.575 31.412 29.762 0.125 0.000 1.512 242 H HN -0.079 nan 8.280 nan 0.000 0.502 243 P HA -0.148 nan 4.420 nan 0.000 0.217 243 P C 1.386 178.753 177.300 0.112 0.000 1.150 243 P CA 1.045 64.210 63.100 0.109 0.000 0.832 243 P CB 0.589 32.330 31.700 0.068 0.000 0.787 244 K N -0.160 120.313 120.400 0.123 0.000 2.026 244 K HA -0.059 4.258 4.320 -0.006 0.000 0.208 244 K C 2.119 178.804 176.600 0.143 0.000 1.048 244 K CA 1.694 58.048 56.287 0.112 0.000 0.929 244 K CB -1.249 31.312 32.500 0.101 0.000 0.713 244 K HN -0.028 nan 8.250 nan 0.000 0.439 245 A N 0.522 123.465 122.820 0.206 0.000 1.902 245 A HA -0.076 4.241 4.320 -0.006 0.000 0.217 245 A C 2.305 180.049 177.584 0.267 0.000 1.181 245 A CA 1.938 54.125 52.037 0.250 0.000 0.623 245 A CB -0.923 18.249 19.000 0.287 0.000 0.818 245 A HN 0.313 nan 8.150 nan 0.000 0.443 246 A N -0.388 122.601 122.820 0.281 0.000 2.019 246 A HA -0.105 4.211 4.320 -0.006 0.000 0.219 246 A C 1.930 179.623 177.584 0.181 0.000 1.164 246 A CA 2.037 54.261 52.037 0.312 0.000 0.644 246 A CB -0.357 18.805 19.000 0.269 0.000 0.805 246 A HN 0.622 nan 8.150 nan 0.000 0.449 247 E N 0.226 120.487 120.200 0.103 0.000 2.122 247 E HA -0.113 4.234 4.350 -0.006 0.000 0.190 247 E C 1.278 177.924 176.600 0.077 0.000 0.977 247 E CA 1.209 57.648 56.400 0.066 0.000 0.820 247 E CB -0.146 29.578 29.700 0.041 0.000 0.770 247 E HN 0.485 nan 8.360 nan 0.000 0.462 248 D N 0.046 120.495 120.400 0.081 0.000 2.117 248 D HA -0.149 4.488 4.640 -0.006 0.000 0.198 248 D C 1.964 178.282 176.300 0.030 0.000 0.982 248 D CA 0.946 54.984 54.000 0.064 0.000 0.828 248 D CB -0.134 40.712 40.800 0.077 0.000 0.967 248 D HN 0.041 nan 8.370 nan 0.000 0.464 249 R N 1.725 122.209 120.500 -0.026 0.000 2.073 249 R HA -0.107 4.230 4.340 -0.006 0.000 0.234 249 R C 1.948 178.214 176.300 -0.057 0.000 1.134 249 R CA 1.370 57.350 56.100 -0.200 0.000 0.952 249 R CB -0.430 29.502 30.300 -0.615 0.000 0.850 249 R HN -0.070 nan 8.270 nan 0.000 0.433 250 K N 0.212 120.656 120.400 0.074 0.000 2.103 250 K HA -0.134 4.182 4.320 -0.006 0.000 0.207 250 K C 1.215 177.890 176.600 0.125 0.000 1.048 250 K CA 1.766 58.139 56.287 0.142 0.000 0.930 250 K CB -0.245 32.378 32.500 0.205 0.000 0.716 250 K HN 0.189 nan 8.250 nan 0.000 0.444 251 N N 0.169 118.940 118.700 0.118 0.000 2.270 251 N HA -0.063 4.674 4.740 -0.006 0.000 0.181 251 N C 1.597 177.230 175.510 0.205 0.000 1.016 251 N CA 1.437 54.589 53.050 0.170 0.000 0.870 251 N CB -0.492 38.075 38.487 0.134 0.000 0.979 251 N HN 0.220 nan 8.380 nan 0.000 0.431 252 T N 0.653 115.282 114.554 0.125 0.000 2.674 252 T HA -0.073 4.274 4.350 -0.006 0.000 0.265 252 T C 2.133 176.926 174.700 0.155 0.000 1.039 252 T CA 1.060 63.238 62.100 0.130 0.000 1.150 252 T CB -0.491 68.403 68.868 0.045 0.000 0.864 252 T HN -0.055 nan 8.240 nan 0.000 0.427 253 V N 1.655 121.622 119.914 0.087 0.000 2.282 253 V HA -0.193 3.924 4.120 -0.006 0.000 0.249 253 V C 2.550 178.690 176.094 0.078 0.000 1.057 253 V CA 1.646 63.988 62.300 0.069 0.000 1.032 253 V CB -0.782 31.068 31.823 0.045 0.000 0.645 253 V HN 0.428 nan 8.190 nan 0.000 0.447 254 L N -1.347 119.959 121.223 0.138 0.000 2.012 254 L HA -0.266 4.071 4.340 -0.006 0.000 0.210 254 L C 2.458 179.287 176.870 -0.067 0.000 1.073 254 L CA 2.422 57.355 54.840 0.156 0.000 0.748 254 L CB -0.686 41.606 42.059 0.388 0.000 0.891 254 L HN 0.488 nan 8.230 nan 0.000 0.431 255 Y N 0.529 120.796 120.300 -0.055 0.000 2.097 255 Y HA -0.302 4.250 4.550 0.003 0.000 0.282 255 Y C 2.443 178.166 175.900 -0.295 0.000 1.152 255 Y CA 1.672 59.597 58.100 -0.292 0.000 1.136 255 Y CB -0.231 38.214 38.460 -0.026 0.000 0.975 255 Y HN -0.020 nan 8.280 nan 0.000 0.498 256 L N -0.170 120.900 121.223 -0.255 0.000 2.013 256 L HA -0.342 3.995 4.340 -0.006 0.000 0.212 256 L C 2.673 179.386 176.870 -0.262 0.000 1.073 256 L CA 2.066 56.737 54.840 -0.283 0.000 0.753 256 L CB -0.629 41.433 42.059 0.006 0.000 0.890 256 L HN 0.433 nan 8.230 nan 0.000 0.432 257 M N -1.296 118.207 119.600 -0.162 0.000 2.149 257 M HA -0.266 4.211 4.480 -0.006 0.000 0.261 257 M C 2.333 178.511 176.300 -0.202 0.000 1.064 257 M CA 1.779 57.013 55.300 -0.109 0.000 1.102 257 M CB -0.539 32.033 32.600 -0.047 0.000 1.369 257 M HN 0.315 nan 8.290 nan 0.000 0.408 258 H N -0.692 118.060 119.070 -0.530 0.000 2.395 258 H HA -0.194 4.359 4.556 -0.006 0.000 0.299 258 H C 1.776 176.815 175.328 -0.482 0.000 1.070 258 H CA 1.822 57.520 56.048 -0.583 0.000 1.356 258 H CB -0.294 28.774 29.762 -1.158 0.000 1.401 258 H HN 0.420 nan 8.280 nan 0.000 0.524 259 Y N 0.124 119.878 120.300 -0.910 0.000 2.293 259 Y HA -0.117 4.431 4.550 -0.003 0.000 0.291 259 Y C 1.265 176.787 175.900 -0.630 0.000 1.137 259 Y CA 1.526 59.088 58.100 -0.896 0.000 1.202 259 Y CB -0.246 37.528 38.460 -1.144 0.000 0.990 259 Y HN 0.351 nan 8.280 nan 0.000 0.537 260 H N 2.523 121.272 119.070 -0.534 0.000 2.538 260 H HA 0.151 4.705 4.556 -0.003 0.000 0.286 260 H C 0.300 175.423 175.328 -0.343 0.000 1.035 260 H CA 0.477 56.241 56.048 -0.474 0.000 1.169 260 H CB -0.272 29.317 29.762 -0.287 0.000 1.417 260 H HN 0.363 nan 8.280 nan 0.000 0.567 261 K N 0.457 120.682 120.400 -0.291 0.000 3.003 261 K HA -0.261 4.055 4.320 -0.006 0.000 0.257 261 K C 0.655 177.197 176.600 -0.096 0.000 0.958 261 K CA 0.514 56.677 56.287 -0.207 0.000 0.707 261 K CB -1.432 30.953 32.500 -0.192 0.000 1.279 261 K HN 0.350 nan 8.250 nan 0.000 0.479 262 R N 0.484 120.942 120.500 -0.069 0.000 2.276 262 R HA 0.195 4.531 4.340 -0.006 0.000 0.196 262 R C 1.242 177.544 176.300 0.003 0.000 0.961 262 R CA 0.879 56.965 56.100 -0.024 0.000 1.024 262 R CB 0.006 30.300 30.300 -0.009 0.000 0.940 262 R HN 0.591 nan 8.270 nan 0.000 0.480 263 I N -2.629 117.950 120.570 0.015 0.000 2.802 263 I HA 0.340 4.506 4.170 -0.006 0.000 0.298 263 I C 0.167 176.363 176.117 0.130 0.000 1.176 263 I CA -1.141 60.200 61.300 0.068 0.000 1.025 263 I CB 2.067 40.117 38.000 0.083 0.000 1.243 263 I HN -0.180 nan 8.210 nan 0.000 0.424 264 T N -0.293 114.338 114.554 0.128 0.000 2.734 264 T HA 0.096 4.442 4.350 -0.006 0.000 0.314 264 T C 0.553 175.394 174.700 0.236 0.000 1.057 264 T CA 0.499 62.692 62.100 0.154 0.000 1.047 264 T CB 0.624 69.553 68.868 0.101 0.000 0.991 264 T HN 0.722 nan 8.240 nan 0.000 0.540 265 D N -0.437 120.102 120.400 0.231 0.000 2.178 265 D HA -0.020 4.617 4.640 -0.006 0.000 0.201 265 D C 1.991 178.355 176.300 0.107 0.000 0.980 265 D CA 1.101 55.213 54.000 0.186 0.000 0.842 265 D CB -0.047 40.872 40.800 0.198 0.000 0.948 265 D HN 0.651 nan 8.370 nan 0.000 0.472 266 K N 0.529 120.985 120.400 0.093 0.000 1.991 266 K HA -0.134 4.182 4.320 -0.006 0.000 0.207 266 K C 2.101 178.739 176.600 0.063 0.000 1.045 266 K CA 0.936 57.254 56.287 0.052 0.000 0.937 266 K CB -0.004 32.520 32.500 0.040 0.000 0.720 266 K HN 0.175 nan 8.250 nan 0.000 0.438 267 Q N -0.499 119.356 119.800 0.091 0.000 2.297 267 Q HA -0.210 4.126 4.340 -0.006 0.000 0.208 267 Q C 1.859 177.956 176.000 0.160 0.000 0.981 267 Q CA 1.280 57.141 55.803 0.096 0.000 0.876 267 Q CB -0.493 28.297 28.738 0.087 0.000 0.921 267 Q HN 0.438 nan 8.270 nan 0.000 0.446 268 W N 2.547 123.822 121.300 -0.042 0.000 2.353 268 W HA -0.145 4.513 4.660 -0.003 0.000 0.319 268 W C 1.976 178.457 176.519 -0.064 0.000 1.207 268 W CA 1.676 58.980 57.345 -0.068 0.000 1.291 268 W CB -0.526 28.813 29.460 -0.202 0.000 1.159 268 W HN 0.252 nan 8.180 nan 0.000 0.478 269 E N -0.273 119.836 120.200 -0.151 0.000 2.118 269 E HA -0.252 4.095 4.350 -0.006 0.000 0.195 269 E C 1.827 178.333 176.600 -0.157 0.000 0.992 269 E CA 1.777 57.997 56.400 -0.300 0.000 0.804 269 E CB -0.261 29.305 29.700 -0.222 0.000 0.741 269 E HN 0.114 nan 8.360 nan 0.000 0.458 270 D N -0.176 120.188 120.400 -0.061 0.000 2.097 270 D HA -0.134 4.502 4.640 -0.006 0.000 0.195 270 D C 1.777 178.062 176.300 -0.025 0.000 0.989 270 D CA 1.383 55.363 54.000 -0.034 0.000 0.827 270 D CB -0.247 40.550 40.800 -0.003 0.000 0.966 270 D HN 0.277 nan 8.370 nan 0.000 0.456 271 A N 1.308 124.135 122.820 0.012 0.000 1.930 271 A HA -0.164 4.153 4.320 -0.006 0.000 0.217 271 A C 1.657 179.246 177.584 0.009 0.000 1.175 271 A CA 1.264 53.322 52.037 0.034 0.000 0.627 271 A CB -0.427 18.637 19.000 0.106 0.000 0.815 271 A HN 0.338 nan 8.150 nan 0.000 0.443 272 K N -0.807 119.570 120.400 -0.037 0.000 2.630 272 K HA 0.117 4.433 4.320 -0.006 0.000 0.204 272 K C 0.348 176.902 176.600 -0.077 0.000 1.024 272 K CA 0.310 56.559 56.287 -0.064 0.000 1.157 272 K CB 0.191 32.597 32.500 -0.157 0.000 0.899 272 K HN 0.122 nan 8.250 nan 0.000 0.501 273 K N 0.705 121.068 120.400 -0.061 0.000 2.425 273 K HA 0.253 4.570 4.320 -0.006 0.000 0.201 273 K C 0.615 177.192 176.600 -0.039 0.000 1.128 273 K CA -0.068 56.186 56.287 -0.055 0.000 1.000 273 K CB 0.569 33.033 32.500 -0.058 0.000 0.961 273 K HN 0.175 nan 8.250 nan 0.000 0.555 274 I N 2.881 123.431 120.570 -0.033 0.000 2.648 274 I HA -0.075 4.092 4.170 -0.006 0.000 0.284 274 I C 0.397 176.493 176.117 -0.035 0.000 1.153 274 I CA -0.212 61.066 61.300 -0.036 0.000 1.426 274 I CB 0.244 38.219 38.000 -0.042 0.000 1.381 274 I HN -0.026 nan 8.210 nan 0.000 0.571 275 D N 5.503 125.882 120.400 -0.036 0.000 2.339 275 D HA 0.052 4.688 4.640 -0.006 0.000 0.256 275 D C 0.595 176.870 176.300 -0.041 0.000 1.214 275 D CA -0.323 53.660 54.000 -0.029 0.000 0.877 275 D CB 1.103 41.891 40.800 -0.020 0.000 1.111 275 D HN 0.342 nan 8.370 nan 0.000 0.478 276 L N 4.997 126.197 121.223 -0.038 0.000 2.027 276 L HA -0.030 4.306 4.340 -0.006 0.000 0.206 276 L C 1.867 178.745 176.870 0.013 0.000 1.074 276 L CA 1.825 56.635 54.840 -0.049 0.000 0.745 276 L CB -0.531 41.486 42.059 -0.071 0.000 0.898 276 L HN 0.469 nan 8.230 nan 0.000 0.433 277 K N -0.876 119.534 120.400 0.018 0.000 2.280 277 K HA -0.099 4.218 4.320 -0.006 0.000 0.202 277 K C 2.017 178.665 176.600 0.080 0.000 1.047 277 K CA 0.763 57.085 56.287 0.058 0.000 0.942 277 K CB -0.208 32.311 32.500 0.032 0.000 0.739 277 K HN 0.489 nan 8.250 nan 0.000 0.457 278 A N 2.288 125.130 122.820 0.036 0.000 1.882 278 A HA -0.265 4.051 4.320 -0.006 0.000 0.220 278 A C 1.453 179.071 177.584 0.056 0.000 1.253 278 A CA 2.289 54.340 52.037 0.024 0.000 0.664 278 A CB -0.600 18.390 19.000 -0.016 0.000 0.838 278 A HN 0.343 nan 8.150 nan 0.000 0.460 279 N N -0.372 118.374 118.700 0.077 0.000 2.314 279 N HA 0.140 4.876 4.740 -0.006 0.000 0.200 279 N C -0.084 175.613 175.510 0.312 0.000 1.135 279 N CA -0.183 52.950 53.050 0.139 0.000 0.835 279 N CB -0.065 38.456 38.487 0.056 0.000 0.989 279 N HN 0.419 nan 8.380 nan 0.000 0.478 280 L N 2.029 123.431 121.223 0.297 0.000 2.600 280 L HA 0.083 4.420 4.340 -0.006 0.000 0.278 280 L C 0.029 176.963 176.870 0.108 0.000 1.139 280 L CA -0.181 54.786 54.840 0.211 0.000 0.933 280 L CB -0.198 41.937 42.059 0.128 0.000 1.266 280 L HN -0.167 nan 8.230 nan 0.000 0.471 281 V N 5.661 125.603 119.914 0.047 0.000 2.678 281 V HA -0.168 3.948 4.120 -0.006 0.000 0.304 281 V C 0.820 176.934 176.094 0.033 0.000 1.086 281 V CA 0.439 62.738 62.300 -0.003 0.000 1.246 281 V CB -0.478 31.273 31.823 -0.120 0.000 0.861 281 V HN 0.806 nan 8.190 nan 0.000 0.491 282 N N 5.883 124.581 118.700 -0.002 0.000 2.411 282 N HA 0.416 5.153 4.740 -0.006 0.000 0.259 282 N C -0.187 175.258 175.510 -0.108 0.000 1.103 282 N CA -0.028 53.010 53.050 -0.020 0.000 0.954 282 N CB 0.674 39.152 38.487 -0.016 0.000 1.085 282 N HN 0.616 nan 8.380 nan 0.000 0.485 283 R N -0.281 120.095 120.500 -0.207 0.000 2.808 283 R HA 0.510 4.847 4.340 -0.006 0.000 0.272 283 R C -0.163 175.952 176.300 -0.308 0.000 0.995 283 R CA -0.912 55.007 56.100 -0.303 0.000 0.917 283 R CB 1.502 31.517 30.300 -0.476 0.000 1.217 283 R HN 0.496 nan 8.270 nan 0.000 0.471 284 T N -2.333 112.083 114.554 -0.229 0.000 2.948 284 T HA 0.356 4.702 4.350 -0.006 0.000 0.285 284 T C -2.009 172.575 174.700 -0.194 0.000 1.019 284 T CA -2.220 59.769 62.100 -0.185 0.000 1.013 284 T CB 1.731 70.529 68.868 -0.117 0.000 1.117 284 T HN 0.165 nan 8.240 nan 0.000 0.533 285 P HA -0.119 nan 4.420 nan 0.000 0.219 285 P C 1.279 178.515 177.300 -0.106 0.000 1.144 285 P CA 1.150 64.177 63.100 -0.120 0.000 0.806 285 P CB 0.107 31.755 31.700 -0.087 0.000 0.771 286 E N -0.265 119.874 120.200 -0.103 0.000 2.016 286 E HA -0.180 4.167 4.350 -0.006 0.000 0.190 286 E C 1.856 178.410 176.600 -0.077 0.000 0.985 286 E CA 1.175 57.524 56.400 -0.086 0.000 0.802 286 E CB -0.345 29.309 29.700 -0.077 0.000 0.762 286 E HN 0.376 nan 8.360 nan 0.000 0.448 287 E N 0.660 120.804 120.200 -0.093 0.000 2.204 287 E HA -0.109 4.238 4.350 -0.006 0.000 0.195 287 E C 1.951 178.518 176.600 -0.054 0.000 0.990 287 E CA 0.501 56.854 56.400 -0.078 0.000 0.821 287 E CB -0.057 29.579 29.700 -0.106 0.000 0.750 287 E HN 0.071 nan 8.360 nan 0.000 0.477 288 R N 0.242 120.692 120.500 -0.083 0.000 2.200 288 R HA -0.154 4.182 4.340 -0.006 0.000 0.234 288 R C 1.693 178.014 176.300 0.035 0.000 1.127 288 R CA 1.224 57.315 56.100 -0.015 0.000 0.989 288 R CB 0.010 30.266 30.300 -0.072 0.000 0.869 288 R HN 0.195 nan 8.270 nan 0.000 0.459 289 Q N -0.425 119.374 119.800 -0.002 0.000 2.385 289 Q HA 0.106 4.442 4.340 -0.006 0.000 0.195 289 Q C 0.289 176.294 176.000 0.007 0.000 0.977 289 Q CA -0.023 55.783 55.803 0.005 0.000 0.856 289 Q CB 0.046 28.773 28.738 -0.019 0.000 0.986 289 Q HN 0.074 nan 8.270 nan 0.000 0.558 297 S N 0.016 115.687 115.700 -0.048 0.000 2.481 297 S HA -0.134 4.332 4.470 -0.006 0.000 0.231 297 S C 1.600 176.160 174.600 -0.066 0.000 0.996 297 S CA 0.473 58.660 58.200 -0.021 0.000 0.942 297 S CB -0.084 63.107 63.200 -0.016 0.000 0.768 297 S HN 0.332 nan 8.310 nan 0.000 0.520 298 E N 0.890 120.943 120.200 -0.244 0.000 2.463 298 E HA -0.187 4.159 4.350 -0.006 0.000 0.201 298 E C 0.693 177.097 176.600 -0.326 0.000 1.045 298 E CA 0.885 57.087 56.400 -0.329 0.000 0.872 298 E CB -0.638 28.770 29.700 -0.487 0.000 0.797 298 E HN 0.853 nan 8.360 nan 0.000 0.538 299 Y N 0.284 120.613 120.300 0.048 0.000 2.458 299 Y HA 0.187 4.733 4.550 -0.006 0.000 0.254 299 Y C 1.787 177.780 175.900 0.154 0.000 1.120 299 Y CA -0.158 57.986 58.100 0.073 0.000 1.282 299 Y CB 0.106 38.580 38.460 0.023 0.000 1.109 299 Y HN -0.022 nan 8.280 nan 0.000 0.526 300 N N 0.593 119.457 118.700 0.273 0.000 2.049 300 N HA -0.243 4.494 4.740 -0.006 0.000 0.198 300 N C 1.812 177.582 175.510 0.433 0.000 1.030 300 N CA 2.484 55.724 53.050 0.317 0.000 0.870 300 N CB -0.410 38.258 38.487 0.302 0.000 1.045 300 N HN 0.167 nan 8.380 nan 0.000 0.434 301 S N -0.914 115.004 115.700 0.362 0.000 2.382 301 S HA -0.137 4.330 4.470 -0.006 0.000 0.228 301 S C 1.775 176.469 174.600 0.156 0.000 1.027 301 S CA 0.783 59.035 58.200 0.088 0.000 0.991 301 S CB -0.538 62.546 63.200 -0.193 0.000 0.823 301 S HN 0.403 nan 8.310 nan 0.000 0.469 302 Y N 2.217 122.584 120.300 0.112 0.000 2.200 302 Y HA -0.121 4.426 4.550 -0.005 0.000 0.290 302 Y C 2.409 178.403 175.900 0.155 0.000 1.137 302 Y CA 0.970 59.132 58.100 0.104 0.000 1.163 302 Y CB -0.476 38.039 38.460 0.093 0.000 0.988 302 Y HN 0.009 nan 8.280 nan 0.000 0.518 303 V N 1.152 121.265 119.914 0.333 0.000 2.233 303 V HA -0.393 3.724 4.120 -0.006 0.000 0.247 303 V C 2.442 178.632 176.094 0.160 0.000 1.050 303 V CA 2.266 64.696 62.300 0.217 0.000 1.010 303 V CB -0.961 30.974 31.823 0.186 0.000 0.637 303 V HN 0.581 nan 8.190 nan 0.000 0.444 304 N N -0.216 118.613 118.700 0.215 0.000 2.132 304 N HA -0.274 4.462 4.740 -0.006 0.000 0.191 304 N C 1.921 177.497 175.510 0.110 0.000 1.015 304 N CA 2.329 55.499 53.050 0.200 0.000 0.864 304 N CB -0.323 38.395 38.487 0.386 0.000 1.006 304 N HN 0.502 nan 8.380 nan 0.000 0.430 305 F N 1.204 121.114 119.950 -0.067 0.000 2.128 305 F HA -0.058 4.466 4.527 -0.005 0.000 0.295 305 F C 2.454 178.151 175.800 -0.173 0.000 1.100 305 F CA 0.868 58.771 58.000 -0.161 0.000 1.260 305 F CB -0.497 38.317 39.000 -0.309 0.000 1.009 305 F HN -0.165 nan 8.300 nan 0.000 0.476 306 V N 0.814 120.752 119.914 0.040 0.000 2.287 306 V HA -0.354 3.762 4.120 -0.006 0.000 0.248 306 V C 2.364 178.398 176.094 -0.100 0.000 1.053 306 V CA 2.269 64.550 62.300 -0.032 0.000 1.027 306 V CB -0.628 31.208 31.823 0.021 0.000 0.646 306 V HN 0.287 nan 8.190 nan 0.000 0.447 307 K N -0.462 119.902 120.400 -0.059 0.000 2.113 307 K HA -0.209 4.108 4.320 -0.006 0.000 0.208 307 K C 2.488 179.026 176.600 -0.104 0.000 1.047 307 K CA 1.773 58.022 56.287 -0.063 0.000 0.928 307 K CB -0.339 32.151 32.500 -0.016 0.000 0.716 307 K HN 0.406 nan 8.250 nan 0.000 0.446 308 S N 0.774 116.375 115.700 -0.164 0.000 2.357 308 S HA -0.166 4.301 4.470 -0.006 0.000 0.221 308 S C 1.956 176.427 174.600 -0.215 0.000 1.031 308 S CA 1.279 59.358 58.200 -0.200 0.000 0.982 308 S CB -0.043 62.983 63.200 -0.289 0.000 0.853 308 S HN 0.387 nan 8.310 nan 0.000 0.458 309 E N 0.114 120.137 120.200 -0.294 0.000 2.274 309 E HA -0.104 4.242 4.350 -0.006 0.000 0.194 309 E C 2.038 178.574 176.600 -0.107 0.000 0.996 309 E CA 0.695 56.971 56.400 -0.208 0.000 0.840 309 E CB -0.211 29.354 29.700 -0.225 0.000 0.772 309 E HN 0.471 nan 8.360 nan 0.000 0.491 310 L N 0.567 121.703 121.223 -0.145 0.000 2.083 310 L HA -0.121 4.215 4.340 -0.006 0.000 0.209 310 L C 1.959 178.798 176.870 -0.052 0.000 1.083 310 L CA 1.516 56.264 54.840 -0.153 0.000 0.752 310 L CB -0.109 41.836 42.059 -0.191 0.000 0.899 310 L HN 0.226 nan 8.230 nan 0.000 0.433 311 M N -0.886 118.699 119.600 -0.024 0.000 2.561 311 M HA 0.067 4.543 4.480 -0.006 0.000 0.238 311 M C 1.138 177.476 176.300 0.063 0.000 1.131 311 M CA 0.398 55.722 55.300 0.040 0.000 1.046 311 M CB -1.034 31.581 32.600 0.024 0.000 1.532 311 M HN 0.270 nan 8.290 nan 0.000 0.497 312 N N 1.056 119.791 118.700 0.059 0.000 2.463 312 N HA 0.003 4.739 4.740 -0.006 0.000 0.181 312 N C 0.571 176.135 175.510 0.090 0.000 1.078 312 N CA 0.169 53.255 53.050 0.061 0.000 0.902 312 N CB 0.021 38.532 38.487 0.039 0.000 0.970 312 N HN 0.434 nan 8.380 nan 0.000 0.451 313 N N 1.172 119.952 118.700 0.134 0.000 2.525 313 N HA 0.006 4.742 4.740 -0.006 0.000 0.271 313 N C 0.649 176.205 175.510 0.077 0.000 1.194 313 N CA -0.055 53.029 53.050 0.056 0.000 0.964 313 N CB 1.002 39.416 38.487 -0.121 0.000 1.126 313 N HN -0.167 nan 8.380 nan 0.000 0.452 314 K N 2.379 122.791 120.400 0.020 0.000 2.044 314 K HA -0.140 4.177 4.320 -0.006 0.000 0.210 314 K C 1.685 178.309 176.600 0.039 0.000 1.049 314 K CA 1.894 58.191 56.287 0.018 0.000 0.927 314 K CB -0.397 32.094 32.500 -0.016 0.000 0.713 314 K HN 0.663 nan 8.250 nan 0.000 0.443 315 A N -0.656 122.202 122.820 0.064 0.000 2.234 315 A HA -0.090 4.226 4.320 -0.006 0.000 0.216 315 A C 0.992 178.478 177.584 -0.163 0.000 1.167 315 A CA 1.273 53.294 52.037 -0.028 0.000 0.698 315 A CB -0.408 18.585 19.000 -0.011 0.000 0.779 315 A HN 0.325 nan 8.150 nan 0.000 0.475 316 F N -2.453 117.474 119.950 -0.038 0.000 2.925 316 F HA 0.255 4.779 4.527 -0.006 0.000 0.355 316 F C 1.399 177.185 175.800 -0.023 0.000 1.073 316 F CA -0.370 57.617 58.000 -0.022 0.000 1.127 316 F CB -0.027 38.983 39.000 0.017 0.000 1.123 316 F HN 0.041 nan 8.300 nan 0.000 0.551 317 K N 1.464 121.955 120.400 0.151 0.000 2.173 317 K HA -0.206 4.110 4.320 -0.006 0.000 0.207 317 K C 1.448 178.072 176.600 0.041 0.000 1.046 317 K CA 2.303 58.639 56.287 0.081 0.000 0.929 317 K CB -0.149 32.380 32.500 0.049 0.000 0.720 317 K HN 0.397 nan 8.250 nan 0.000 0.453 318 D N -0.098 120.312 120.400 0.017 0.000 2.162 318 D HA -0.112 4.525 4.640 -0.006 0.000 0.203 318 D C 0.684 176.977 176.300 -0.012 0.000 0.967 318 D CA 0.567 54.561 54.000 -0.009 0.000 0.840 318 D CB -0.112 40.668 40.800 -0.034 0.000 0.972 318 D HN 0.229 nan 8.370 nan 0.000 0.482 319 E N 1.082 121.280 120.200 -0.004 0.000 3.473 319 E HA 0.170 4.517 4.350 -0.006 0.000 0.309 319 E C 0.070 176.662 176.600 -0.014 0.000 1.502 319 E CA -0.006 56.383 56.400 -0.018 0.000 1.525 319 E CB 0.437 30.132 29.700 -0.008 0.000 1.183 319 E HN 0.172 nan 8.360 nan 0.000 0.757 320 N N -0.509 118.172 118.700 -0.031 0.000 2.402 320 N HA 0.126 4.862 4.740 -0.006 0.000 0.294 320 N C 0.648 176.117 175.510 -0.068 0.000 1.203 320 N CA -0.602 52.417 53.050 -0.051 0.000 0.838 320 N CB 1.576 40.019 38.487 -0.074 0.000 1.306 320 N HN 0.108 nan 8.380 nan 0.000 0.510 321 L N 1.496 122.671 121.223 -0.080 0.000 1.961 321 L HA 0.084 4.421 4.340 -0.006 0.000 0.209 321 L C 2.165 178.921 176.870 -0.191 0.000 1.075 321 L CA 1.887 56.674 54.840 -0.089 0.000 0.749 321 L CB -1.019 41.011 42.059 -0.048 0.000 0.890 321 L HN 0.801 nan 8.230 nan 0.000 0.433 322 G N -1.669 106.898 108.800 -0.387 0.000 2.740 322 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.208 322 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.208 322 G C 0.935 175.466 174.900 -0.616 0.000 1.148 322 G CA 1.037 45.673 45.100 -0.773 0.000 0.795 322 G HN 0.633 nan 8.290 nan 0.000 0.526 323 N N -1.756 116.745 118.700 -0.332 0.000 2.239 323 N HA 0.100 4.836 4.740 -0.006 0.000 0.208 323 N C 1.453 176.913 175.510 -0.084 0.000 1.200 323 N CA -0.075 52.862 53.050 -0.189 0.000 0.895 323 N CB 0.879 39.278 38.487 -0.147 0.000 1.085 323 N HN 0.109 nan 8.380 nan 0.000 0.500 324 V N 0.523 120.406 119.914 -0.051 0.000 3.565 324 V HA 0.259 4.375 4.120 -0.006 0.000 0.260 324 V C 1.080 177.198 176.094 0.040 0.000 1.231 324 V CA 0.541 62.866 62.300 0.043 0.000 1.100 324 V CB 0.129 32.025 31.823 0.121 0.000 0.807 324 V HN 0.217 nan 8.190 nan 0.000 0.454 325 L N -0.531 120.683 121.223 -0.016 0.000 2.529 325 L HA 0.162 4.498 4.340 -0.006 0.000 0.223 325 L C 2.058 178.922 176.870 -0.010 0.000 1.113 325 L CA 0.619 55.451 54.840 -0.012 0.000 0.861 325 L CB 0.009 42.048 42.059 -0.033 0.000 1.012 325 L HN 0.335 nan 8.230 nan 0.000 0.461 326 Q N -0.775 119.012 119.800 -0.023 0.000 2.282 326 Q HA 0.063 4.400 4.340 -0.006 0.000 0.206 326 Q C 1.214 177.220 176.000 0.010 0.000 0.878 326 Q CA 0.185 55.981 55.803 -0.012 0.000 0.944 326 Q CB 0.560 29.280 28.738 -0.031 0.000 1.100 326 Q HN 0.379 nan 8.270 nan 0.000 0.509 327 S N -0.372 115.344 115.700 0.026 0.000 2.677 327 S HA 0.278 4.744 4.470 -0.006 0.000 0.246 327 S C 1.089 175.727 174.600 0.063 0.000 1.005 327 S CA 0.001 58.228 58.200 0.046 0.000 1.062 327 S CB 0.020 63.252 63.200 0.053 0.000 0.778 327 S HN 0.412 nan 8.310 nan 0.000 0.461 328 G N 2.641 111.473 108.800 0.053 0.000 2.395 328 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.300 328 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.300 328 G C 0.071 175.021 174.900 0.083 0.000 0.998 328 G CA 0.637 45.773 45.100 0.061 0.000 1.046 328 G HN 0.990 nan 8.290 nan 0.000 0.513 329 I N -3.470 117.156 120.570 0.094 0.000 2.797 329 I HA 0.756 4.922 4.170 -0.006 0.000 0.310 329 I C 0.143 176.324 176.117 0.108 0.000 0.990 329 I CA -1.071 60.300 61.300 0.119 0.000 1.228 329 I CB 1.264 39.355 38.000 0.151 0.000 1.406 329 I HN -0.039 nan 8.210 nan 0.000 0.534 330 K N 5.324 125.795 120.400 0.119 0.000 2.358 330 K HA 0.593 4.910 4.320 -0.006 0.000 0.260 330 K C -1.093 175.533 176.600 0.043 0.000 0.956 330 K CA -0.495 55.838 56.287 0.076 0.000 0.834 330 K CB 2.159 34.663 32.500 0.007 0.000 1.102 330 K HN 0.542 nan 8.250 nan 0.000 0.431 331 I N 3.769 124.327 120.570 -0.021 0.000 2.339 331 I HA 0.260 4.427 4.170 -0.006 0.000 0.290 331 I C -0.854 175.196 176.117 -0.112 0.000 0.994 331 I CA -0.951 60.342 61.300 -0.010 0.000 1.191 331 I CB 0.637 38.622 38.000 -0.024 0.000 1.343 331 I HN 0.436 nan 8.210 nan 0.000 0.458 332 Y N 4.110 124.432 120.300 0.037 0.000 2.331 332 Y HA 0.417 4.963 4.550 -0.006 0.000 0.338 332 Y C 0.835 176.766 175.900 0.050 0.000 0.976 332 Y CA -0.677 57.455 58.100 0.052 0.000 1.137 332 Y CB 1.844 40.299 38.460 -0.008 0.000 1.172 332 Y HN 0.563 nan 8.280 nan 0.000 0.478 333 T N -2.083 112.578 114.554 0.178 0.000 2.927 333 T HA 0.363 4.710 4.350 -0.006 0.000 0.286 333 T C 0.272 175.054 174.700 0.136 0.000 1.040 333 T CA -1.013 61.186 62.100 0.165 0.000 1.010 333 T CB 1.178 70.188 68.868 0.238 0.000 1.177 333 T HN 0.585 nan 8.240 nan 0.000 0.546 334 N N -0.208 118.576 118.700 0.141 0.000 2.322 334 N HA 0.168 4.905 4.740 -0.006 0.000 0.194 334 N C 0.581 176.109 175.510 0.030 0.000 1.126 334 N CA -0.250 52.850 53.050 0.082 0.000 0.845 334 N CB -0.037 38.474 38.487 0.041 0.000 0.976 334 N HN 0.527 nan 8.380 nan 0.000 0.475 335 M N 1.573 121.135 119.600 -0.063 0.000 2.260 335 M HA -0.056 4.420 4.480 -0.006 0.000 0.348 335 M C -0.498 175.689 176.300 -0.189 0.000 1.342 335 M CA 0.705 55.788 55.300 -0.362 0.000 1.040 335 M CB 0.432 32.455 32.600 -0.962 0.000 1.810 335 M HN 0.045 nan 8.290 nan 0.000 0.453 336 D N 5.307 125.624 120.400 -0.138 0.000 2.347 336 D HA 0.082 4.718 4.640 -0.006 0.000 0.235 336 D C 0.662 176.922 176.300 -0.068 0.000 1.149 336 D CA 0.024 53.985 54.000 -0.065 0.000 0.850 336 D CB 1.036 41.823 40.800 -0.022 0.000 1.061 336 D HN 0.699 nan 8.370 nan 0.000 0.487 337 K N 3.248 123.626 120.400 -0.036 0.000 2.074 337 K HA -0.199 4.117 4.320 -0.006 0.000 0.209 337 K C 0.520 177.146 176.600 0.043 0.000 1.048 337 K CA 1.439 57.751 56.287 0.042 0.000 0.926 337 K CB 0.317 32.838 32.500 0.035 0.000 0.713 337 K HN 0.448 nan 8.250 nan 0.000 0.444 338 D N -0.018 120.385 120.400 0.004 0.000 2.091 338 D HA -0.108 4.529 4.640 -0.006 0.000 0.199 338 D C 2.055 178.329 176.300 -0.043 0.000 0.980 338 D CA 0.949 54.941 54.000 -0.013 0.000 0.831 338 D CB -0.408 40.389 40.800 -0.005 0.000 0.987 338 D HN -0.022 nan 8.370 nan 0.000 0.460 339 V N 1.019 120.896 119.914 -0.063 0.000 2.324 339 V HA -0.288 3.828 4.120 -0.006 0.000 0.250 339 V C 2.527 178.557 176.094 -0.105 0.000 1.060 339 V CA 1.776 64.005 62.300 -0.118 0.000 1.042 339 V CB -0.590 31.107 31.823 -0.210 0.000 0.650 339 V HN 0.138 nan 8.190 nan 0.000 0.450 340 Q N 0.466 120.217 119.800 -0.082 0.000 2.096 340 Q HA -0.214 4.123 4.340 -0.006 0.000 0.204 340 Q C 2.154 178.093 176.000 -0.102 0.000 0.982 340 Q CA 1.906 57.670 55.803 -0.066 0.000 0.850 340 Q CB -0.320 28.409 28.738 -0.015 0.000 0.901 340 Q HN 0.599 nan 8.270 nan 0.000 0.422 341 K N -1.033 119.295 120.400 -0.120 0.000 2.025 341 K HA -0.086 4.231 4.320 -0.006 0.000 0.207 341 K C 2.161 178.702 176.600 -0.098 0.000 1.049 341 K CA 1.657 57.852 56.287 -0.152 0.000 0.933 341 K CB -0.213 32.209 32.500 -0.131 0.000 0.714 341 K HN 0.249 nan 8.250 nan 0.000 0.438 342 T N 2.173 116.681 114.554 -0.076 0.000 2.652 342 T HA -0.174 4.172 4.350 -0.006 0.000 0.267 342 T C 1.737 176.409 174.700 -0.047 0.000 1.039 342 T CA 1.327 63.392 62.100 -0.059 0.000 1.153 342 T CB -0.303 68.526 68.868 -0.065 0.000 0.863 342 T HN 0.093 nan 8.240 nan 0.000 0.428 343 L N 1.002 122.190 121.223 -0.059 0.000 2.079 343 L HA -0.071 4.266 4.340 -0.006 0.000 0.210 343 L C 2.405 179.271 176.870 -0.007 0.000 1.081 343 L CA 1.850 56.667 54.840 -0.038 0.000 0.752 343 L CB -0.721 41.305 42.059 -0.055 0.000 0.896 343 L HN 0.133 nan 8.230 nan 0.000 0.433 344 Q N -0.879 118.904 119.800 -0.028 0.000 2.212 344 Q HA -0.090 4.246 4.340 -0.006 0.000 0.199 344 Q C 1.970 177.967 176.000 -0.004 0.000 0.950 344 Q CA 1.238 57.033 55.803 -0.013 0.000 0.863 344 Q CB -0.114 28.598 28.738 -0.044 0.000 0.944 344 Q HN 0.511 nan 8.270 nan 0.000 0.465 345 N N 0.888 119.573 118.700 -0.026 0.000 2.058 345 N HA -0.159 4.578 4.740 -0.006 0.000 0.191 345 N C 1.244 176.763 175.510 0.015 0.000 1.037 345 N CA 1.530 54.568 53.050 -0.020 0.000 0.848 345 N CB -0.539 37.926 38.487 -0.036 0.000 1.021 345 N HN 0.313 nan 8.380 nan 0.000 0.422 346 D N 0.407 120.830 120.400 0.038 0.000 2.182 346 D HA -0.083 4.553 4.640 -0.006 0.000 0.201 346 D C 1.778 178.198 176.300 0.201 0.000 0.986 346 D CA 0.495 54.554 54.000 0.099 0.000 0.847 346 D CB 0.209 41.077 40.800 0.113 0.000 0.942 346 D HN -0.020 nan 8.370 nan 0.000 0.467 347 V N 1.055 121.083 119.914 0.190 0.000 2.427 347 V HA -0.182 3.934 4.120 -0.006 0.000 0.248 347 V C 1.851 178.085 176.094 0.234 0.000 1.051 347 V CA 1.580 64.053 62.300 0.288 0.000 1.048 347 V CB -0.182 31.751 31.823 0.184 0.000 0.666 347 V HN 0.078 nan 8.190 nan 0.000 0.456 348 D N 0.085 120.540 120.400 0.091 0.000 2.162 348 D HA -0.049 4.587 4.640 -0.006 0.000 0.203 348 D C 1.579 177.873 176.300 -0.010 0.000 0.967 348 D CA 0.939 54.947 54.000 0.013 0.000 0.840 348 D CB -0.230 40.564 40.800 -0.010 0.000 0.972 348 D HN 0.409 nan 8.370 nan 0.000 0.482 349 N N 0.331 119.021 118.700 -0.018 0.000 2.230 349 N HA 0.106 4.842 4.740 -0.006 0.000 0.202 349 N C 0.920 176.330 175.510 -0.167 0.000 1.119 349 N CA -0.010 52.997 53.050 -0.073 0.000 0.851 349 N CB 0.727 39.174 38.487 -0.066 0.000 0.990 349 N HN -0.020 nan 8.380 nan 0.000 0.497 350 G N 0.566 109.219 108.800 -0.245 0.000 2.614 350 G HA2 0.179 4.136 3.960 -0.006 0.000 0.239 350 G HA3 0.179 4.136 3.960 -0.006 0.000 0.239 350 G C 0.702 175.098 174.900 -0.840 0.000 1.240 350 G CA -0.226 44.338 45.100 -0.893 0.000 0.842 350 G HN 0.219 nan 8.290 nan 0.000 0.584 351 S N -0.532 114.552 115.700 -1.028 0.000 2.568 351 S HA 0.130 4.596 4.470 -0.006 0.000 0.232 351 S C 0.726 174.940 174.600 -0.644 0.000 0.975 351 S CA -0.492 57.353 58.200 -0.591 0.000 0.949 351 S CB -0.181 62.792 63.200 -0.379 0.000 0.829 351 S HN 0.623 nan 8.310 nan 0.000 0.479 352 F N 0.330 119.943 119.950 -0.561 0.000 2.701 352 F HA 0.547 5.071 4.527 -0.006 0.000 0.295 352 F C -0.601 174.539 175.800 -1.100 0.000 1.165 352 F CA -1.419 56.082 58.000 -0.831 0.000 1.399 352 F CB -0.889 37.775 39.000 -0.560 0.000 0.996 352 F HN 0.027 nan 8.300 nan 0.000 0.513 353 Y N 0.820 120.932 120.300 -0.314 0.000 2.328 353 Y HA 0.328 4.875 4.550 -0.006 0.000 0.333 353 Y C 1.285 177.103 175.900 -0.138 0.000 0.958 353 Y CA -1.698 56.291 58.100 -0.184 0.000 1.167 353 Y CB 1.537 39.939 38.460 -0.095 0.000 1.151 353 Y HN -0.016 nan 8.280 nan 0.000 0.470 354 K N 2.309 122.783 120.400 0.123 0.000 2.097 354 K HA -0.176 4.141 4.320 -0.006 0.000 0.206 354 K C -0.145 176.543 176.600 0.148 0.000 1.049 354 K CA 1.945 58.346 56.287 0.191 0.000 0.933 354 K CB 0.203 32.926 32.500 0.371 0.000 0.717 354 K HN 0.975 nan 8.250 nan 0.000 0.442 355 N N -2.369 116.448 118.700 0.195 0.000 3.526 355 N HA 0.013 4.749 4.740 -0.006 0.000 0.328 355 N C -0.552 175.021 175.510 0.105 0.000 1.601 355 N CA -0.773 52.346 53.050 0.114 0.000 0.834 355 N CB 0.303 38.831 38.487 0.067 0.000 1.983 355 N HN -0.093 nan 8.380 nan 0.000 0.579 356 K N -1.808 118.627 120.400 0.058 0.000 2.444 356 K HA 0.286 4.603 4.320 -0.006 0.000 0.193 356 K C -0.408 176.221 176.600 0.048 0.000 1.024 356 K CA 0.610 56.909 56.287 0.019 0.000 1.077 356 K CB 0.097 32.596 32.500 -0.002 0.000 0.833 356 K HN 0.313 nan 8.250 nan 0.000 0.517 357 D N 1.055 121.535 120.400 0.134 0.000 2.349 357 D HA -0.021 4.616 4.640 -0.006 0.000 0.214 357 D C -0.248 176.218 176.300 0.278 0.000 1.063 357 D CA 0.297 54.412 54.000 0.191 0.000 0.847 357 D CB 0.321 41.236 40.800 0.191 0.000 0.933 357 D HN 0.357 nan 8.370 nan 0.000 0.513 358 Q N 0.927 120.853 119.800 0.211 0.000 2.293 358 Q HA 0.221 4.557 4.340 -0.006 0.000 0.251 358 Q C -0.520 175.419 176.000 -0.101 0.000 0.930 358 Q CA -0.066 55.656 55.803 -0.135 0.000 0.893 358 Q CB 0.683 29.393 28.738 -0.047 0.000 1.215 358 Q HN 0.071 nan 8.270 nan 0.000 0.425 359 Q N 1.379 121.068 119.800 -0.184 0.000 2.433 359 Q HA 0.681 5.018 4.340 -0.006 0.000 0.279 359 Q C -1.148 174.783 176.000 -0.114 0.000 1.105 359 Q CA -1.027 54.747 55.803 -0.049 0.000 0.815 359 Q CB 2.238 31.054 28.738 0.130 0.000 1.403 359 Q HN 0.502 nan 8.270 nan 0.000 0.435 360 V N -2.267 117.692 119.914 0.074 0.000 3.074 360 V HA 0.999 5.116 4.120 -0.006 0.000 0.314 360 V C -0.190 176.040 176.094 0.226 0.000 1.117 360 V CA -0.946 61.396 62.300 0.071 0.000 1.014 360 V CB 1.882 33.779 31.823 0.124 0.000 1.057 360 V HN 0.881 nan 8.190 nan 0.000 0.438 361 G N 0.001 108.932 108.800 0.218 0.000 2.741 361 G HA2 0.822 4.778 3.960 -0.006 0.000 0.293 361 G HA3 0.822 4.778 3.960 -0.006 0.000 0.293 361 G C -1.016 173.935 174.900 0.086 0.000 1.457 361 G CA -0.089 45.105 45.100 0.156 0.000 1.098 361 G HN 1.420 nan 8.290 nan 0.000 0.536 362 A N 1.788 124.633 122.820 0.041 0.000 2.374 362 A HA 0.931 5.247 4.320 -0.006 0.000 0.305 362 A C -0.246 177.344 177.584 0.009 0.000 1.053 362 A CA -0.629 51.428 52.037 0.032 0.000 0.726 362 A CB 1.867 20.875 19.000 0.012 0.000 1.229 362 A HN 0.746 nan 8.150 nan 0.000 0.431 363 T N 2.289 116.862 114.554 0.031 0.000 2.861 363 T HA 0.642 4.989 4.350 -0.006 0.000 0.287 363 T C -0.609 174.088 174.700 -0.004 0.000 1.003 363 T CA -0.141 61.949 62.100 -0.017 0.000 0.977 363 T CB 0.993 69.855 68.868 -0.011 0.000 0.996 363 T HN 0.466 nan 8.240 nan 0.000 0.448 364 I N 3.725 124.263 120.570 -0.054 0.000 2.439 364 I HA 0.390 4.557 4.170 -0.006 0.000 0.283 364 I C -0.659 175.433 176.117 -0.041 0.000 1.023 364 I CA -0.710 60.559 61.300 -0.051 0.000 1.100 364 I CB 1.225 39.133 38.000 -0.154 0.000 1.238 364 I HN 0.323 nan 8.210 nan 0.000 0.445 365 L N 3.906 125.146 121.223 0.028 0.000 2.358 365 L HA 0.489 4.825 4.340 -0.006 0.000 0.268 365 L C 0.128 177.083 176.870 0.141 0.000 1.032 365 L CA -0.865 53.984 54.840 0.016 0.000 0.805 365 L CB 1.288 43.334 42.059 -0.020 0.000 1.253 365 L HN 0.486 nan 8.230 nan 0.000 0.452 366 D N 0.392 120.845 120.400 0.088 0.000 2.338 366 D HA 0.061 4.698 4.640 -0.006 0.000 0.255 366 D C 0.820 177.160 176.300 0.068 0.000 1.237 366 D CA 0.130 54.199 54.000 0.115 0.000 0.883 366 D CB 1.435 42.265 40.800 0.051 0.000 1.087 366 D HN 0.477 nan 8.370 nan 0.000 0.485 367 S N 3.941 119.705 115.700 0.107 0.000 2.372 367 S HA -0.236 4.230 4.470 -0.006 0.000 0.227 367 S C 1.653 176.286 174.600 0.054 0.000 1.044 367 S CA 1.376 59.639 58.200 0.104 0.000 1.050 367 S CB 0.016 63.318 63.200 0.170 0.000 0.901 367 S HN 0.582 nan 8.310 nan 0.000 0.447 368 K N 0.444 120.874 120.400 0.050 0.000 2.025 368 K HA -0.070 4.247 4.320 -0.006 0.000 0.207 368 K C 2.686 179.307 176.600 0.035 0.000 1.049 368 K CA 1.710 58.023 56.287 0.044 0.000 0.933 368 K CB -0.420 32.105 32.500 0.043 0.000 0.714 368 K HN 0.602 nan 8.250 nan 0.000 0.438 369 T N -3.528 111.046 114.554 0.032 0.000 3.010 369 T HA 0.166 4.512 4.350 -0.006 0.000 0.252 369 T C 1.586 176.298 174.700 0.020 0.000 1.047 369 T CA 0.776 62.911 62.100 0.058 0.000 1.140 369 T CB 0.390 69.305 68.868 0.078 0.000 0.885 369 T HN 0.351 nan 8.240 nan 0.000 0.464 370 G N 0.839 109.592 108.800 -0.077 0.000 2.176 370 G HA2 -0.035 3.921 3.960 -0.006 0.000 0.232 370 G HA3 -0.035 3.921 3.960 -0.006 0.000 0.232 370 G C 0.444 175.047 174.900 -0.494 0.000 0.986 370 G CA -0.059 44.922 45.100 -0.198 0.000 0.643 370 G HN 1.035 nan 8.290 nan 0.000 0.522 371 G N -0.031 108.448 108.800 -0.537 0.000 2.365 371 G HA2 0.541 4.498 3.960 -0.006 0.000 0.249 371 G HA3 0.541 4.498 3.960 -0.006 0.000 0.249 371 G C 0.253 174.931 174.900 -0.371 0.000 1.288 371 G CA 0.014 44.672 45.100 -0.737 0.000 0.887 371 G HN 1.081 nan 8.290 nan 0.000 0.524 372 L N 4.306 125.314 121.223 -0.359 0.000 2.485 372 L HA 0.177 4.513 4.340 -0.006 0.000 0.279 372 L C 1.097 177.969 176.870 0.004 0.000 1.124 372 L CA 0.262 54.965 54.840 -0.228 0.000 0.888 372 L CB 0.896 42.689 42.059 -0.442 0.000 1.217 372 L HN 0.242 nan 8.230 nan 0.000 0.464 373 V N 4.803 124.714 119.914 -0.005 0.000 2.535 373 V HA 0.367 4.484 4.120 -0.006 0.000 0.246 373 V C 0.949 177.047 176.094 0.006 0.000 1.045 373 V CA 1.019 63.326 62.300 0.012 0.000 1.058 373 V CB -0.682 31.134 31.823 -0.011 0.000 0.689 373 V HN 0.933 nan 8.190 nan 0.000 0.461 374 A N -0.712 122.122 122.820 0.023 0.000 2.605 374 A HA 0.776 5.092 4.320 -0.006 0.000 0.294 374 A C -1.515 176.082 177.584 0.022 0.000 1.062 374 A CA -0.285 51.785 52.037 0.054 0.000 0.682 374 A CB 1.883 20.844 19.000 -0.064 0.000 1.278 374 A HN 0.145 nan 8.150 nan 0.000 0.410 375 I N 0.395 121.007 120.570 0.069 0.000 2.827 375 I HA 0.736 4.902 4.170 -0.006 0.000 0.298 375 I C -0.969 175.125 176.117 -0.038 0.000 1.235 375 I CA -0.207 61.059 61.300 -0.057 0.000 1.021 375 I CB 2.194 40.060 38.000 -0.224 0.000 1.259 375 I HN 0.727 nan 8.210 nan 0.000 0.427 376 S N 3.424 119.077 115.700 -0.079 0.000 2.672 376 S HA 0.567 5.034 4.470 -0.006 0.000 0.291 376 S C 0.410 174.896 174.600 -0.190 0.000 1.145 376 S CA 0.008 58.145 58.200 -0.105 0.000 1.013 376 S CB 1.513 64.695 63.200 -0.030 0.000 1.017 376 S HN 0.897 nan 8.310 nan 0.000 0.487 377 G N 2.278 110.799 108.800 -0.465 0.000 2.777 377 G HA2 0.532 4.489 3.960 -0.006 0.000 0.211 377 G HA3 0.532 4.489 3.960 -0.006 0.000 0.211 377 G C 0.726 175.488 174.900 -0.230 0.000 1.149 377 G CA 0.286 45.014 45.100 -0.619 0.000 0.785 377 G HN 1.309 nan 8.290 nan 0.000 0.536 378 G N -0.348 108.412 108.800 -0.066 0.000 2.341 378 G HA2 0.339 4.295 3.960 -0.006 0.000 0.293 378 G HA3 0.339 4.295 3.960 -0.006 0.000 0.293 378 G C -1.112 173.857 174.900 0.116 0.000 1.298 378 G CA -1.137 44.024 45.100 0.102 0.000 0.868 378 G HN 0.427 nan 8.290 nan 0.000 0.540 379 R N 0.571 121.103 120.500 0.053 0.000 2.298 379 R HA 0.434 4.771 4.340 -0.006 0.000 0.310 379 R C -0.883 175.435 176.300 0.030 0.000 1.068 379 R CA 0.061 56.155 56.100 -0.010 0.000 0.957 379 R CB 0.465 30.641 30.300 -0.207 0.000 1.003 379 R HN 0.514 nan 8.270 nan 0.000 0.454 380 D N 1.514 121.940 120.400 0.043 0.000 2.689 380 D HA -0.231 4.405 4.640 -0.006 0.000 0.237 380 D C -0.670 175.677 176.300 0.079 0.000 1.148 380 D CA 0.939 54.961 54.000 0.036 0.000 0.656 380 D CB -1.074 39.716 40.800 -0.017 0.000 1.050 380 D HN 0.589 nan 8.370 nan 0.000 0.426 381 F N 1.233 121.179 119.950 -0.007 0.000 2.541 381 F HA 0.116 4.640 4.527 -0.006 0.000 0.378 381 F C 0.693 176.502 175.800 0.014 0.000 1.068 381 F CA 0.021 58.028 58.000 0.011 0.000 1.199 381 F CB 0.457 39.476 39.000 0.031 0.000 1.091 381 F HN -0.289 nan 8.300 nan 0.000 0.555 382 K N 6.128 126.158 120.400 -0.616 0.000 2.156 382 K HA 0.083 4.400 4.320 -0.006 0.000 0.271 382 K C 0.703 176.737 176.600 -0.945 0.000 0.995 382 K CA -0.454 55.505 56.287 -0.546 0.000 0.890 382 K CB 1.373 33.698 32.500 -0.293 0.000 1.073 382 K HN 0.718 nan 8.250 nan 0.000 0.454 383 D N 1.952 122.022 120.400 -0.550 0.000 2.182 383 D HA -0.167 4.470 4.640 -0.006 0.000 0.193 383 D C 1.218 177.356 176.300 -0.271 0.000 0.999 383 D CA 1.810 55.595 54.000 -0.359 0.000 0.850 383 D CB 0.419 41.185 40.800 -0.057 0.000 0.994 383 D HN 0.206 nan 8.370 nan 0.000 0.450 384 V N 0.419 120.241 119.914 -0.153 0.000 3.052 384 V HA -0.067 4.050 4.120 -0.006 0.000 0.254 384 V C 2.669 178.707 176.094 -0.093 0.000 1.100 384 V CA 0.531 62.789 62.300 -0.070 0.000 1.112 384 V CB 0.226 32.040 31.823 -0.015 0.000 0.738 384 V HN 0.081 nan 8.190 nan 0.000 0.469 385 V N 0.727 120.546 119.914 -0.159 0.000 2.295 385 V HA -0.154 3.962 4.120 -0.006 0.000 0.246 385 V C 0.807 176.831 176.094 -0.116 0.000 1.049 385 V CA 1.587 63.807 62.300 -0.134 0.000 1.024 385 V CB -0.786 30.943 31.823 -0.157 0.000 0.648 385 V HN 0.639 nan 8.190 nan 0.000 0.447 386 N N -0.557 118.020 118.700 -0.204 0.000 2.361 386 N HA 0.516 5.252 4.740 -0.006 0.000 0.302 386 N C -0.464 175.130 175.510 0.140 0.000 1.074 386 N CA -0.827 52.186 53.050 -0.062 0.000 0.850 386 N CB 1.146 39.586 38.487 -0.079 0.000 1.228 386 N HN 0.010 nan 8.380 nan 0.000 0.491 387 R N 1.419 122.036 120.500 0.195 0.000 2.449 387 R HA 0.046 4.383 4.340 -0.006 0.000 0.296 387 R C -0.378 176.137 176.300 0.358 0.000 1.047 387 R CA -0.122 56.108 56.100 0.217 0.000 1.018 387 R CB -0.256 30.126 30.300 0.137 0.000 0.962 387 R HN 0.487 nan 8.270 nan 0.000 0.428 388 N N 3.192 122.085 118.700 0.322 0.000 2.466 388 N HA -0.047 4.689 4.740 -0.006 0.000 0.263 388 N C 0.069 175.583 175.510 0.006 0.000 1.178 388 N CA 0.196 53.298 53.050 0.086 0.000 0.983 388 N CB 0.871 39.367 38.487 0.016 0.000 1.331 388 N HN 0.475 nan 8.380 nan 0.000 0.500 389 Q N 2.543 122.359 119.800 0.027 0.000 2.437 389 Q HA 0.129 4.466 4.340 -0.006 0.000 0.210 389 Q C 1.490 177.536 176.000 0.077 0.000 0.972 389 Q CA 0.941 56.790 55.803 0.077 0.000 0.903 389 Q CB 0.047 28.894 28.738 0.180 0.000 0.967 389 Q HN 0.730 nan 8.270 nan 0.000 0.486 390 A N -0.852 121.972 122.820 0.007 0.000 2.067 390 A HA -0.058 4.259 4.320 -0.006 0.000 0.217 390 A C 1.888 179.513 177.584 0.068 0.000 1.156 390 A CA 1.529 53.587 52.037 0.035 0.000 0.683 390 A CB -0.161 18.820 19.000 -0.031 0.000 0.808 390 A HN 0.438 nan 8.150 nan 0.000 0.455 391 T N -3.914 110.663 114.554 0.040 0.000 3.040 391 T HA 0.215 4.561 4.350 -0.006 0.000 0.266 391 T C -0.264 174.411 174.700 -0.042 0.000 1.005 391 T CA -0.164 61.967 62.100 0.052 0.000 0.906 391 T CB 0.015 68.934 68.868 0.085 0.000 1.082 391 T HN 0.084 nan 8.240 nan 0.000 0.531 392 D N 3.336 123.657 120.400 -0.131 0.000 2.283 392 D HA 0.443 5.080 4.640 -0.006 0.000 0.248 392 D C -2.700 173.267 176.300 -0.554 0.000 1.072 392 D CA -1.883 51.945 54.000 -0.287 0.000 0.929 392 D CB 1.302 41.922 40.800 -0.301 0.000 1.182 392 D HN 0.146 nan 8.370 nan 0.000 0.433 393 P HA 0.234 nan 4.420 nan 0.000 0.280 393 P C -0.808 176.017 177.300 -0.792 0.000 1.244 393 P CA -0.043 62.766 63.100 -0.485 0.000 0.784 393 P CB 0.723 32.240 31.700 -0.306 0.000 0.913 394 H N 0.996 120.000 119.070 -0.110 0.000 2.928 394 H HA 0.377 4.930 4.556 -0.006 0.000 0.371 394 H C -2.543 172.899 175.328 0.190 0.000 1.186 394 H CA -2.412 53.587 56.048 -0.083 0.000 1.134 394 H CB 0.973 30.419 29.762 -0.527 0.000 1.824 394 H HN 0.154 nan 8.280 nan 0.000 0.554 395 P HA -0.063 nan 4.420 nan 0.000 0.264 395 P C 1.009 178.604 177.300 0.492 0.000 1.183 395 P CA 0.528 63.803 63.100 0.292 0.000 0.763 395 P CB 0.615 32.462 31.700 0.244 0.000 0.807 396 T N -0.283 114.398 114.554 0.211 0.000 3.044 396 T HA 0.329 4.675 4.350 -0.006 0.000 0.250 396 T C 1.114 175.741 174.700 -0.122 0.000 1.081 396 T CA 0.376 62.384 62.100 -0.153 0.000 1.040 396 T CB -0.700 68.032 68.868 -0.228 0.000 0.962 396 T HN 0.621 nan 8.240 nan 0.000 0.506 397 G N 2.200 111.057 108.800 0.094 0.000 2.574 397 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.282 397 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.282 397 G C 0.809 175.721 174.900 0.020 0.000 1.257 397 G CA 0.457 45.609 45.100 0.086 0.000 0.956 397 G HN 1.108 nan 8.290 nan 0.000 0.560 398 S N -0.108 115.599 115.700 0.011 0.000 2.786 398 S HA 0.319 4.786 4.470 -0.006 0.000 0.223 398 S C 1.919 176.505 174.600 -0.023 0.000 0.956 398 S CA 1.114 59.312 58.200 -0.003 0.000 0.961 398 S CB 0.484 63.683 63.200 -0.001 0.000 0.784 398 S HN 0.781 nan 8.310 nan 0.000 0.519 399 S N 1.827 117.490 115.700 -0.060 0.000 2.423 399 S HA 0.157 4.624 4.470 -0.006 0.000 0.231 399 S C 1.388 176.035 174.600 0.077 0.000 1.014 399 S CA 0.709 58.892 58.200 -0.029 0.000 0.965 399 S CB -0.282 62.775 63.200 -0.238 0.000 0.785 399 S HN 0.554 nan 8.310 nan 0.000 0.495 400 L N 0.724 121.974 121.223 0.046 0.000 2.592 400 L HA 0.155 4.491 4.340 -0.006 0.000 0.227 400 L C 1.866 178.727 176.870 -0.015 0.000 1.127 400 L CA 0.220 55.127 54.840 0.113 0.000 0.884 400 L CB -0.211 41.955 42.059 0.177 0.000 1.065 400 L HN 0.203 nan 8.230 nan 0.000 0.457 401 K N 0.831 121.201 120.400 -0.050 0.000 2.074 401 K HA -0.180 4.136 4.320 -0.006 0.000 0.209 401 K C -0.558 175.988 176.600 -0.090 0.000 1.048 401 K CA 1.455 57.717 56.287 -0.042 0.000 0.926 401 K CB -1.054 31.496 32.500 0.084 0.000 0.713 401 K HN 0.242 nan 8.250 nan 0.000 0.444 402 P HA -0.151 nan 4.420 nan 0.000 0.221 402 P C 0.534 177.556 177.300 -0.463 0.000 1.145 402 P CA 1.320 64.144 63.100 -0.461 0.000 0.795 402 P CB 0.025 31.183 31.700 -0.902 0.000 0.775 403 F N -3.050 116.903 119.950 0.004 0.000 2.717 403 F HA 0.246 4.770 4.527 -0.006 0.000 0.297 403 F C 1.787 177.639 175.800 0.088 0.000 1.113 403 F CA 0.046 58.120 58.000 0.123 0.000 1.319 403 F CB 0.058 39.061 39.000 0.005 0.000 1.097 403 F HN -0.249 nan 8.300 nan 0.000 0.595 404 L N -1.266 120.011 121.223 0.091 0.000 2.781 404 L HA 0.430 4.767 4.340 -0.006 0.000 0.245 404 L C 1.554 178.414 176.870 -0.016 0.000 1.118 404 L CA 0.427 55.291 54.840 0.041 0.000 0.918 404 L CB 0.327 42.361 42.059 -0.042 0.000 1.246 404 L HN 0.112 nan 8.230 nan 0.000 0.526 405 A N -1.039 121.683 122.820 -0.163 0.000 1.878 405 A HA 0.129 4.445 4.320 -0.006 0.000 0.188 405 A C 1.475 178.806 177.584 -0.421 0.000 2.104 405 A CA 0.079 51.928 52.037 -0.314 0.000 1.140 405 A CB -0.526 18.144 19.000 -0.550 0.000 1.057 405 A HN 0.104 nan 8.150 nan 0.000 0.646 406 Y N 1.211 121.420 120.300 -0.152 0.000 2.263 406 Y HA 0.060 4.606 4.550 -0.006 0.000 0.292 406 Y C 2.703 178.437 175.900 -0.277 0.000 1.130 406 Y CA 0.819 58.822 58.100 -0.160 0.000 1.179 406 Y CB -0.950 37.464 38.460 -0.076 0.000 0.998 406 Y HN 0.376 nan 8.280 nan 0.000 0.532 407 G N 1.361 110.029 108.800 -0.221 0.000 2.511 407 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.216 407 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.216 407 G C -0.460 173.872 174.900 -0.947 0.000 1.218 407 G CA 1.086 45.900 45.100 -0.476 0.000 0.788 407 G HN 0.272 nan 8.290 nan 0.000 0.560 408 P HA -0.047 nan 4.420 nan 0.000 0.219 408 P C 1.835 178.776 177.300 -0.599 0.000 1.146 408 P CA 1.860 64.391 63.100 -0.949 0.000 0.808 408 P CB -0.102 31.246 31.700 -0.585 0.000 0.779 409 A N -0.098 122.356 122.820 -0.610 0.000 1.897 409 A HA -0.070 4.247 4.320 -0.006 0.000 0.215 409 A C 2.302 179.492 177.584 -0.656 0.000 1.181 409 A CA 0.963 52.490 52.037 -0.850 0.000 0.620 409 A CB -1.309 16.978 19.000 -1.189 0.000 0.821 409 A HN 0.101 nan 8.150 nan 0.000 0.443 410 I N -0.642 119.741 120.570 -0.312 0.000 2.439 410 I HA -0.173 3.994 4.170 -0.006 0.000 0.251 410 I C 2.488 178.630 176.117 0.041 0.000 1.139 410 I CA 1.611 62.890 61.300 -0.035 0.000 1.438 410 I CB -0.196 37.850 38.000 0.076 0.000 1.085 410 I HN 0.461 nan 8.210 nan 0.000 0.427 411 E N 1.683 121.819 120.200 -0.107 0.000 2.016 411 E HA -0.184 4.163 4.350 -0.006 0.000 0.190 411 E C 1.896 178.512 176.600 0.028 0.000 0.985 411 E CA 1.554 57.944 56.400 -0.017 0.000 0.802 411 E CB -0.017 29.644 29.700 -0.066 0.000 0.762 411 E HN 0.260 nan 8.360 nan 0.000 0.448 412 N N -0.336 118.295 118.700 -0.116 0.000 2.376 412 N HA -0.002 4.735 4.740 -0.006 0.000 0.177 412 N C 1.011 176.464 175.510 -0.095 0.000 1.024 412 N CA 1.313 54.305 53.050 -0.096 0.000 0.893 412 N CB 0.196 38.594 38.487 -0.149 0.000 0.980 412 N HN 0.462 nan 8.380 nan 0.000 0.439 413 M N -1.543 117.954 119.600 -0.171 0.000 2.603 413 M HA 0.353 4.829 4.480 -0.006 0.000 0.380 413 M C -0.734 175.587 176.300 0.036 0.000 1.158 413 M CA -0.143 55.098 55.300 -0.098 0.000 0.921 413 M CB 0.257 32.752 32.600 -0.176 0.000 1.417 413 M HN -0.263 nan 8.290 nan 0.000 0.523 414 K N 1.319 121.751 120.400 0.053 0.000 3.311 414 K HA -0.157 4.159 4.320 -0.006 0.000 0.270 414 K C -1.153 175.615 176.600 0.281 0.000 0.927 414 K CA 0.579 56.947 56.287 0.134 0.000 0.706 414 K CB -1.337 31.181 32.500 0.032 0.000 1.418 414 K HN 0.457 nan 8.250 nan 0.000 0.459 415 W N 0.737 122.074 121.300 0.061 0.000 2.150 415 W HA 0.361 5.018 4.660 -0.006 0.000 0.341 415 W C 0.978 177.562 176.519 0.109 0.000 1.276 415 W CA -0.760 56.642 57.345 0.095 0.000 1.238 415 W CB 0.176 29.624 29.460 -0.019 0.000 1.128 415 W HN 0.362 nan 8.180 nan 0.000 0.581 416 A N 1.270 124.285 122.820 0.324 0.000 2.286 416 A HA 0.382 4.699 4.320 -0.006 0.000 0.286 416 A C 1.369 179.076 177.584 0.206 0.000 1.097 416 A CA 0.289 52.445 52.037 0.198 0.000 0.821 416 A CB 0.286 19.349 19.000 0.104 0.000 1.076 416 A HN 0.736 nan 8.150 nan 0.000 0.490 417 T N -0.703 113.936 114.554 0.140 0.000 2.833 417 T HA -0.166 4.180 4.350 -0.006 0.000 0.269 417 T C 0.909 175.674 174.700 0.109 0.000 1.054 417 T CA 1.490 63.663 62.100 0.121 0.000 1.135 417 T CB -0.501 68.403 68.868 0.060 0.000 0.869 417 T HN 0.776 nan 8.240 nan 0.000 0.466 418 N N 0.799 119.535 118.700 0.060 0.000 2.346 418 N HA -0.013 4.724 4.740 -0.006 0.000 0.225 418 N C 0.051 175.575 175.510 0.022 0.000 1.144 418 N CA -0.383 52.688 53.050 0.034 0.000 0.837 418 N CB -1.136 37.340 38.487 -0.019 0.000 1.069 418 N HN 0.708 nan 8.380 nan 0.000 0.487 419 H N 0.803 119.839 119.070 -0.058 0.000 2.972 419 H HA 0.309 4.861 4.556 -0.006 0.000 0.343 419 H C -0.244 174.976 175.328 -0.179 0.000 1.054 419 H CA 0.148 56.081 56.048 -0.191 0.000 1.412 419 H CB 0.723 30.290 29.762 -0.326 0.000 1.385 419 H HN 0.349 nan 8.280 nan 0.000 0.600 420 A N 6.446 129.021 122.820 -0.408 0.000 2.304 420 A HA 0.517 4.833 4.320 -0.006 0.000 0.323 420 A C -0.663 176.875 177.584 -0.076 0.000 1.195 420 A CA -0.703 51.233 52.037 -0.169 0.000 0.826 420 A CB 0.455 19.336 19.000 -0.197 0.000 1.184 420 A HN 0.706 nan 8.150 nan 0.000 0.496 421 I N 1.337 121.927 120.570 0.033 0.000 2.569 421 I HA 0.277 4.443 4.170 -0.006 0.000 0.296 421 I C -0.337 175.793 176.117 0.022 0.000 1.028 421 I CA -0.857 60.472 61.300 0.049 0.000 1.082 421 I CB 2.242 40.314 38.000 0.119 0.000 1.264 421 I HN 0.747 nan 8.210 nan 0.000 0.429 422 Q N 4.441 124.241 119.800 0.001 0.000 2.337 422 Q HA 0.163 4.500 4.340 -0.006 0.000 0.255 422 Q C -0.837 175.150 176.000 -0.023 0.000 0.997 422 Q CA 0.090 55.887 55.803 -0.009 0.000 0.925 422 Q CB 0.703 29.436 28.738 -0.008 0.000 1.212 422 Q HN 0.453 nan 8.270 nan 0.000 0.436 423 D N 3.111 123.502 120.400 -0.015 0.000 2.348 423 D HA 0.381 5.018 4.640 -0.006 0.000 0.249 423 D C -0.618 175.668 176.300 -0.023 0.000 1.110 423 D CA -0.084 53.899 54.000 -0.028 0.000 0.967 423 D CB 0.834 41.614 40.800 -0.033 0.000 1.139 423 D HN 0.686 nan 8.370 nan 0.000 0.466 424 E N -1.091 119.101 120.200 -0.013 0.000 2.460 424 E HA 0.257 4.604 4.350 -0.006 0.000 0.277 424 E C 0.213 176.829 176.600 0.026 0.000 1.010 424 E CA -0.536 55.874 56.400 0.017 0.000 0.838 424 E CB 1.268 31.010 29.700 0.070 0.000 1.448 424 E HN 0.322 nan 8.360 nan 0.000 0.462 425 S N -0.788 114.932 115.700 0.033 0.000 2.404 425 S HA 0.128 4.595 4.470 -0.006 0.000 0.223 425 S C 0.790 175.439 174.600 0.081 0.000 1.040 425 S CA 0.121 58.339 58.200 0.030 0.000 0.957 425 S CB 0.136 63.338 63.200 0.004 0.000 0.826 425 S HN 0.261 nan 8.310 nan 0.000 0.491 426 S N -0.500 115.269 115.700 0.115 0.000 2.715 426 S HA 0.779 5.246 4.470 -0.006 0.000 0.307 426 S C -1.378 173.396 174.600 0.291 0.000 1.119 426 S CA -0.715 57.583 58.200 0.164 0.000 0.937 426 S CB 1.444 64.709 63.200 0.108 0.000 1.150 426 S HN 0.526 nan 8.310 nan 0.000 0.521 427 Y N 0.117 120.498 120.300 0.134 0.000 2.457 427 Y HA 0.235 4.782 4.550 -0.006 0.000 0.322 427 Y C -1.849 174.176 175.900 0.208 0.000 1.218 427 Y CA -0.739 57.452 58.100 0.152 0.000 1.116 427 Y CB 1.009 39.562 38.460 0.154 0.000 1.335 427 Y HN 0.465 nan 8.280 nan 0.000 0.452 428 Q N 4.444 123.957 119.800 -0.479 0.000 2.257 428 Q HA 0.626 4.962 4.340 -0.006 0.000 0.255 428 Q C -1.320 174.501 176.000 -0.299 0.000 0.920 428 Q CA -0.687 54.964 55.803 -0.254 0.000 0.927 428 Q CB 2.352 30.979 28.738 -0.184 0.000 1.229 428 Q HN 0.475 nan 8.270 nan 0.000 0.433 429 V N 3.386 123.339 119.914 0.064 0.000 2.509 429 V HA 0.213 4.330 4.120 -0.006 0.000 0.289 429 V C -0.674 175.532 176.094 0.188 0.000 1.026 429 V CA -0.754 61.622 62.300 0.128 0.000 0.872 429 V CB 1.378 33.324 31.823 0.204 0.000 1.017 429 V HN 0.827 nan 8.190 nan 0.000 0.436 430 D N 3.426 123.888 120.400 0.103 0.000 3.496 430 D HA -0.158 4.479 4.640 -0.006 0.000 0.238 430 D C 1.315 177.655 176.300 0.065 0.000 1.707 430 D CA 1.589 55.643 54.000 0.090 0.000 1.150 430 D CB -0.758 40.116 40.800 0.124 0.000 0.759 430 D HN 0.910 nan 8.370 nan 0.000 0.936 431 G N -0.738 108.095 108.800 0.056 0.000 3.474 431 G HA2 0.439 4.395 3.960 -0.006 0.000 0.269 431 G HA3 0.439 4.395 3.960 -0.006 0.000 0.269 431 G C -0.528 174.382 174.900 0.017 0.000 1.339 431 G CA 0.522 45.640 45.100 0.030 0.000 1.258 431 G HN 0.276 nan 8.290 nan 0.000 0.560 432 S N -0.723 114.995 115.700 0.030 0.000 2.548 432 S HA 0.557 5.024 4.470 -0.006 0.000 0.276 432 S C -0.302 174.258 174.600 -0.066 0.000 1.129 432 S CA -0.575 57.591 58.200 -0.056 0.000 0.931 432 S CB 2.092 65.245 63.200 -0.079 0.000 1.068 432 S HN 0.144 nan 8.310 nan 0.000 0.480 433 T N 2.690 117.138 114.554 -0.178 0.000 2.907 433 T HA 0.680 5.027 4.350 -0.006 0.000 0.284 433 T C -0.987 173.550 174.700 -0.272 0.000 1.004 433 T CA -0.170 61.877 62.100 -0.087 0.000 1.063 433 T CB 0.191 69.033 68.868 -0.043 0.000 0.992 433 T HN 0.382 nan 8.240 nan 0.000 0.483 434 F N 1.776 121.791 119.950 0.109 0.000 2.556 434 F HA 0.611 5.134 4.527 -0.006 0.000 0.314 434 F C 0.528 176.418 175.800 0.149 0.000 1.106 434 F CA -1.122 56.960 58.000 0.137 0.000 0.911 434 F CB 1.947 41.053 39.000 0.176 0.000 1.190 434 F HN 0.426 nan 8.300 nan 0.000 0.448 435 R N 0.830 121.503 120.500 0.289 0.000 2.888 435 R HA 0.594 4.930 4.340 -0.006 0.000 0.264 435 R C -1.233 175.202 176.300 0.225 0.000 1.045 435 R CA -1.345 54.882 56.100 0.213 0.000 0.962 435 R CB 0.863 31.235 30.300 0.120 0.000 1.210 435 R HN 0.338 nan 8.270 nan 0.000 0.479 436 N N 0.534 119.352 118.700 0.197 0.000 2.444 436 N HA -0.034 4.703 4.740 -0.006 0.000 0.255 436 N C 0.301 175.960 175.510 0.248 0.000 1.255 436 N CA -0.209 52.989 53.050 0.248 0.000 0.933 436 N CB 0.205 38.846 38.487 0.258 0.000 1.143 436 N HN 0.637 nan 8.380 nan 0.000 0.453 437 Y N 1.094 121.509 120.300 0.191 0.000 2.224 437 Y HA -0.189 4.357 4.550 -0.006 0.000 0.289 437 Y C 1.618 177.606 175.900 0.148 0.000 1.146 437 Y CA 1.787 59.986 58.100 0.165 0.000 1.182 437 Y CB 0.022 38.583 38.460 0.169 0.000 0.983 437 Y HN 0.620 nan 8.280 nan 0.000 0.524 438 D N -2.162 118.365 120.400 0.212 0.000 2.349 438 D HA -0.079 4.557 4.640 -0.006 0.000 0.224 438 D C 1.073 177.381 176.300 0.013 0.000 1.029 438 D CA 1.172 55.230 54.000 0.097 0.000 0.879 438 D CB -0.336 40.611 40.800 0.244 0.000 0.906 438 D HN 0.364 nan 8.370 nan 0.000 0.528 439 T N -1.108 113.456 114.554 0.017 0.000 7.578 439 T HA -0.163 4.184 4.350 -0.006 0.000 0.299 439 T C 0.466 175.150 174.700 -0.028 0.000 2.097 439 T CA 1.224 63.318 62.100 -0.011 0.000 3.248 439 T CB -0.536 68.301 68.868 -0.053 0.000 2.014 439 T HN 0.225 nan 8.240 nan 0.000 1.198 440 K N 1.086 121.448 120.400 -0.062 0.000 2.209 440 K HA 0.694 5.010 4.320 -0.006 0.000 0.238 440 K C 0.136 176.604 176.600 -0.220 0.000 1.028 440 K CA -0.315 55.861 56.287 -0.185 0.000 0.935 440 K CB 1.486 33.783 32.500 -0.339 0.000 1.162 440 K HN 0.214 nan 8.250 nan 0.000 0.485 441 S N -0.234 115.296 115.700 -0.284 0.000 2.473 441 S HA 0.335 4.801 4.470 -0.006 0.000 0.307 441 S C -0.485 173.892 174.600 -0.371 0.000 1.094 441 S CA -0.510 57.556 58.200 -0.223 0.000 1.070 441 S CB 0.376 63.515 63.200 -0.102 0.000 1.019 441 S HN 0.536 nan 8.310 nan 0.000 0.480 442 H N 3.129 122.052 119.070 -0.246 0.000 2.505 442 H HA 0.422 4.974 4.556 -0.006 0.000 0.286 442 H C 1.520 176.771 175.328 -0.129 0.000 1.072 442 H CA 0.455 56.368 56.048 -0.224 0.000 1.141 442 H CB 0.172 29.665 29.762 -0.448 0.000 1.550 442 H HN 1.010 nan 8.280 nan 0.000 0.547 443 G N 0.440 109.227 108.800 -0.021 0.000 2.574 443 G HA2 -0.346 3.611 3.960 -0.006 0.000 0.286 443 G HA3 -0.346 3.611 3.960 -0.006 0.000 0.286 443 G C 0.160 175.060 174.900 -0.000 0.000 1.212 443 G CA 0.149 45.242 45.100 -0.012 0.000 0.979 443 G HN 0.376 nan 8.290 nan 0.000 0.557 444 T N 1.454 116.008 114.554 0.001 0.000 2.832 444 T HA 0.532 4.879 4.350 -0.006 0.000 0.296 444 T C 0.326 175.036 174.700 0.017 0.000 0.968 444 T CA 0.463 62.563 62.100 0.000 0.000 1.107 444 T CB 1.034 69.892 68.868 -0.016 0.000 0.916 444 T HN 1.687 nan 8.240 nan 0.000 0.517 445 V N 0.728 120.663 119.914 0.034 0.000 2.841 445 V HA 0.757 4.874 4.120 -0.006 0.000 0.310 445 V C 0.099 176.229 176.094 0.059 0.000 1.090 445 V CA -1.386 60.953 62.300 0.064 0.000 0.930 445 V CB 1.723 33.630 31.823 0.139 0.000 1.014 445 V HN 0.894 nan 8.190 nan 0.000 0.425 446 S N 3.601 119.331 115.700 0.049 0.000 2.549 446 S HA 0.332 4.799 4.470 -0.006 0.000 0.279 446 S C 1.189 175.823 174.600 0.056 0.000 1.321 446 S CA 0.024 58.257 58.200 0.056 0.000 1.054 446 S CB 0.660 63.903 63.200 0.071 0.000 0.899 446 S HN 1.462 nan 8.310 nan 0.000 0.497 447 I N 0.516 121.129 120.570 0.071 0.000 2.700 447 I HA -0.070 4.096 4.170 -0.006 0.000 0.261 447 I C 1.953 177.959 176.117 -0.185 0.000 1.219 447 I CA 1.036 62.317 61.300 -0.032 0.000 1.463 447 I CB -0.584 37.473 38.000 0.095 0.000 1.092 447 I HN 0.832 nan 8.210 nan 0.000 0.452 448 Y N 2.526 122.729 120.300 -0.161 0.000 2.165 448 Y HA -0.291 4.256 4.550 -0.006 0.000 0.286 448 Y C 2.122 177.882 175.900 -0.233 0.000 1.155 448 Y CA 2.097 60.089 58.100 -0.180 0.000 1.164 448 Y CB -0.150 38.246 38.460 -0.106 0.000 0.978 448 Y HN 0.207 nan 8.280 nan 0.000 0.513 449 D N 0.190 120.398 120.400 -0.320 0.000 2.137 449 D HA -0.086 4.550 4.640 -0.006 0.000 0.202 449 D C 2.293 178.238 176.300 -0.592 0.000 0.970 449 D CA 1.242 54.955 54.000 -0.477 0.000 0.837 449 D CB -0.512 40.149 40.800 -0.232 0.000 0.981 449 D HN 0.483 nan 8.370 nan 0.000 0.475 450 A N 0.789 123.372 122.820 -0.395 0.000 2.024 450 A HA -0.161 4.156 4.320 -0.006 0.000 0.220 450 A C 2.086 179.351 177.584 -0.532 0.000 1.164 450 A CA 1.032 52.840 52.037 -0.382 0.000 0.643 450 A CB -0.374 18.644 19.000 0.029 0.000 0.806 450 A HN 0.219 nan 8.150 nan 0.000 0.451 451 L N 0.142 120.980 121.223 -0.641 0.000 2.200 451 L HA 0.062 4.399 4.340 -0.006 0.000 0.200 451 L C 2.437 179.015 176.870 -0.487 0.000 1.072 451 L CA 1.883 56.370 54.840 -0.587 0.000 0.787 451 L CB -0.536 41.106 42.059 -0.695 0.000 0.957 451 L HN 0.521 nan 8.230 nan 0.000 0.459 452 R N -0.754 119.406 120.500 -0.567 0.000 2.328 452 R HA -0.067 4.270 4.340 -0.006 0.000 0.207 452 R C 1.113 177.133 176.300 -0.467 0.000 1.056 452 R CA 1.346 57.139 56.100 -0.511 0.000 1.016 452 R CB -0.340 29.587 30.300 -0.621 0.000 0.872 452 R HN 0.539 nan 8.270 nan 0.000 0.471 453 Q N -0.012 119.432 119.800 -0.594 0.000 2.164 453 Q HA 0.159 4.495 4.340 -0.006 0.000 0.226 453 Q C -0.372 175.298 176.000 -0.551 0.000 0.813 453 Q CA -0.089 55.367 55.803 -0.578 0.000 0.978 453 Q CB 1.343 29.605 28.738 -0.792 0.000 1.149 453 Q HN 0.267 nan 8.270 nan 0.000 0.489 454 S N 1.166 116.559 115.700 -0.511 0.000 3.791 454 S HA -0.132 4.335 4.470 -0.006 0.000 0.393 454 S C -0.375 174.178 174.600 -0.077 0.000 0.936 454 S CA -0.170 57.887 58.200 -0.240 0.000 1.234 454 S CB -1.087 62.034 63.200 -0.132 0.000 0.891 454 S HN 0.311 nan 8.310 nan 0.000 0.519 455 F N 1.633 121.565 119.950 -0.029 0.000 2.471 455 F HA 0.370 4.894 4.527 -0.006 0.000 0.353 455 F C 1.665 177.508 175.800 0.071 0.000 1.113 455 F CA -1.070 56.936 58.000 0.010 0.000 1.262 455 F CB 0.367 39.329 39.000 -0.063 0.000 1.146 455 F HN 0.170 nan 8.300 nan 0.000 0.578 456 N N 1.450 120.329 118.700 0.298 0.000 2.368 456 N HA -0.012 4.725 4.740 -0.006 0.000 0.178 456 N C 1.978 177.565 175.510 0.129 0.000 1.021 456 N CA 0.634 53.799 53.050 0.192 0.000 0.875 456 N CB 0.022 38.638 38.487 0.214 0.000 1.020 456 N HN 0.357 nan 8.380 nan 0.000 0.433 457 I N 1.705 122.351 120.570 0.126 0.000 2.142 457 I HA -0.128 4.039 4.170 -0.006 0.000 0.240 457 I C -0.700 175.381 176.117 -0.059 0.000 1.078 457 I CA 1.380 62.677 61.300 -0.005 0.000 1.343 457 I CB -2.400 35.571 38.000 -0.048 0.000 1.046 457 I HN 0.009 nan 8.210 nan 0.000 0.405 458 P HA -0.110 nan 4.420 nan 0.000 0.218 458 P C 1.623 178.983 177.300 0.100 0.000 1.148 458 P CA 1.938 65.106 63.100 0.114 0.000 0.822 458 P CB 0.002 31.862 31.700 0.266 0.000 0.784 459 A N -1.031 121.839 122.820 0.084 0.000 1.968 459 A HA -0.091 4.225 4.320 -0.006 0.000 0.217 459 A C 2.175 179.689 177.584 -0.116 0.000 1.169 459 A CA 1.058 52.995 52.037 -0.166 0.000 0.638 459 A CB -1.453 17.514 19.000 -0.057 0.000 0.812 459 A HN 0.113 nan 8.150 nan 0.000 0.446 460 L N -0.585 120.622 121.223 -0.026 0.000 2.027 460 L HA -0.165 4.171 4.340 -0.006 0.000 0.206 460 L C 2.516 179.491 176.870 0.174 0.000 1.074 460 L CA 1.128 56.023 54.840 0.092 0.000 0.745 460 L CB -0.426 41.663 42.059 0.050 0.000 0.898 460 L HN 0.251 nan 8.230 nan 0.000 0.433 461 K N 0.519 120.923 120.400 0.007 0.000 2.001 461 K HA -0.197 4.119 4.320 -0.006 0.000 0.214 461 K C 2.181 178.823 176.600 0.069 0.000 1.050 461 K CA 1.760 58.057 56.287 0.018 0.000 0.934 461 K CB -0.865 31.609 32.500 -0.042 0.000 0.718 461 K HN 0.271 nan 8.250 nan 0.000 0.443 462 A N 0.928 123.779 122.820 0.052 0.000 1.892 462 A HA -0.215 4.102 4.320 -0.006 0.000 0.218 462 A C 2.142 179.663 177.584 -0.105 0.000 1.188 462 A CA 1.924 53.975 52.037 0.024 0.000 0.631 462 A CB -1.145 17.742 19.000 -0.188 0.000 0.822 462 A HN 0.621 nan 8.150 nan 0.000 0.447 463 W N 0.602 121.746 121.300 -0.259 0.000 2.363 463 W HA -0.192 4.465 4.660 -0.006 0.000 0.296 463 W C 2.114 178.540 176.519 -0.155 0.000 1.212 463 W CA 1.944 59.149 57.345 -0.234 0.000 1.260 463 W CB -0.293 29.039 29.460 -0.213 0.000 1.131 463 W HN 0.466 nan 8.180 nan 0.000 0.530 464 Q N -0.228 119.378 119.800 -0.322 0.000 2.172 464 Q HA -0.123 4.213 4.340 -0.006 0.000 0.200 464 Q C 2.273 178.087 176.000 -0.311 0.000 0.964 464 Q CA 1.765 57.271 55.803 -0.496 0.000 0.855 464 Q CB -0.256 28.374 28.738 -0.180 0.000 0.918 464 Q HN 0.214 nan 8.270 nan 0.000 0.444 465 S N 0.082 115.687 115.700 -0.158 0.000 2.406 465 S HA -0.070 4.396 4.470 -0.006 0.000 0.228 465 S C 2.042 176.511 174.600 -0.218 0.000 1.020 465 S CA 0.726 58.882 58.200 -0.073 0.000 0.965 465 S CB 0.015 63.322 63.200 0.178 0.000 0.798 465 S HN 0.127 nan 8.310 nan 0.000 0.488 466 V N 1.776 121.483 119.914 -0.345 0.000 2.548 466 V HA -0.082 4.035 4.120 -0.006 0.000 0.249 466 V C 2.326 178.231 176.094 -0.315 0.000 1.055 466 V CA 1.428 63.507 62.300 -0.369 0.000 1.065 466 V CB -0.429 31.167 31.823 -0.378 0.000 0.681 466 V HN 0.382 nan 8.190 nan 0.000 0.462 467 K N -0.579 119.577 120.400 -0.405 0.000 2.148 467 K HA -0.162 4.155 4.320 -0.006 0.000 0.204 467 K C 2.257 178.707 176.600 -0.250 0.000 1.050 467 K CA 1.275 57.329 56.287 -0.389 0.000 0.942 467 K CB 0.039 32.159 32.500 -0.632 0.000 0.724 467 K HN 0.549 nan 8.250 nan 0.000 0.446 468 Q N -0.234 119.440 119.800 -0.211 0.000 2.036 468 Q HA -0.023 4.313 4.340 -0.006 0.000 0.195 468 Q C 1.386 177.327 176.000 -0.098 0.000 0.971 468 Q CA 1.056 56.781 55.803 -0.130 0.000 0.826 468 Q CB 0.113 28.796 28.738 -0.092 0.000 0.896 468 Q HN 0.208 nan 8.270 nan 0.000 0.449 469 N N -0.327 118.314 118.700 -0.098 0.000 2.521 469 N HA 0.038 4.774 4.740 -0.006 0.000 0.188 469 N C 0.358 175.815 175.510 -0.088 0.000 1.146 469 N CA 0.821 53.829 53.050 -0.070 0.000 0.893 469 N CB 0.626 39.087 38.487 -0.043 0.000 0.975 469 N HN 0.202 nan 8.380 nan 0.000 0.451 470 A N -1.172 121.578 122.820 -0.116 0.000 2.606 470 A HA 0.626 4.942 4.320 -0.006 0.000 0.230 470 A C 0.649 178.179 177.584 -0.090 0.000 1.279 470 A CA 0.307 52.282 52.037 -0.104 0.000 1.010 470 A CB 0.244 19.162 19.000 -0.137 0.000 1.271 470 A HN 0.226 nan 8.150 nan 0.000 0.584 471 G N -0.039 108.700 108.800 -0.102 0.000 2.697 471 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.686 471 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.686 471 G C 0.008 174.844 174.900 -0.106 0.000 1.179 471 G CA -0.155 44.893 45.100 -0.087 0.000 0.765 471 G HN 0.145 nan 8.290 nan 0.000 0.649 472 N N -0.154 118.489 118.700 -0.096 0.000 2.443 472 N HA -0.091 4.646 4.740 -0.006 0.000 0.184 472 N C 0.654 176.129 175.510 -0.058 0.000 1.037 472 N CA 1.208 54.197 53.050 -0.103 0.000 0.896 472 N CB 0.194 38.634 38.487 -0.078 0.000 0.959 472 N HN 0.523 nan 8.380 nan 0.000 0.442 473 D N 0.129 120.506 120.400 -0.039 0.000 2.363 473 D HA 0.169 4.805 4.640 -0.006 0.000 0.214 473 D C 1.480 177.776 176.300 -0.007 0.000 1.093 473 D CA -0.086 53.907 54.000 -0.012 0.000 0.837 473 D CB 0.364 41.160 40.800 -0.007 0.000 0.948 473 D HN 0.136 nan 8.370 nan 0.000 0.507 474 A N 1.810 124.611 122.820 -0.032 0.000 1.877 474 A HA -0.072 4.245 4.320 -0.006 0.000 0.216 474 A C -0.250 177.345 177.584 0.019 0.000 1.186 474 A CA 1.108 53.130 52.037 -0.026 0.000 0.620 474 A CB -1.239 17.712 19.000 -0.082 0.000 0.822 474 A HN 0.136 nan 8.150 nan 0.000 0.443 475 P HA -0.205 nan 4.420 nan 0.000 0.214 475 P C 1.630 178.996 177.300 0.111 0.000 1.163 475 P CA 1.742 64.895 63.100 0.090 0.000 0.883 475 P CB -0.113 31.697 31.700 0.182 0.000 0.788 476 K N 0.478 120.917 120.400 0.065 0.000 2.044 476 K HA -0.237 4.079 4.320 -0.006 0.000 0.210 476 K C 1.924 178.567 176.600 0.071 0.000 1.049 476 K CA 1.979 58.301 56.287 0.059 0.000 0.927 476 K CB -0.305 32.220 32.500 0.042 0.000 0.713 476 K HN -0.056 nan 8.250 nan 0.000 0.443 477 K N -0.160 120.273 120.400 0.055 0.000 2.032 477 K HA -0.164 4.152 4.320 -0.006 0.000 0.209 477 K C 2.005 178.624 176.600 0.030 0.000 1.048 477 K CA 1.928 58.231 56.287 0.027 0.000 0.927 477 K CB -0.360 32.153 32.500 0.022 0.000 0.712 477 K HN 0.153 nan 8.250 nan 0.000 0.441 478 F N 1.244 121.164 119.950 -0.050 0.000 2.069 478 F HA -0.290 4.233 4.527 -0.006 0.000 0.298 478 F C 2.178 177.931 175.800 -0.078 0.000 1.113 478 F CA 1.741 59.708 58.000 -0.056 0.000 1.214 478 F CB -0.293 38.685 39.000 -0.037 0.000 0.978 478 F HN 0.031 nan 8.300 nan 0.000 0.474 479 A N 0.092 122.970 122.820 0.096 0.000 1.933 479 A HA -0.063 4.254 4.320 -0.006 0.000 0.218 479 A C 2.272 179.737 177.584 -0.198 0.000 1.175 479 A CA 1.548 53.556 52.037 -0.047 0.000 0.628 479 A CB -1.501 17.577 19.000 0.130 0.000 0.814 479 A HN 0.492 nan 8.150 nan 0.000 0.444 480 A N -0.630 122.124 122.820 -0.110 0.000 2.121 480 A HA -0.070 4.247 4.320 -0.006 0.000 0.218 480 A C 1.991 179.419 177.584 -0.259 0.000 1.154 480 A CA 1.380 53.331 52.037 -0.143 0.000 0.679 480 A CB -0.269 18.694 19.000 -0.061 0.000 0.795 480 A HN 0.387 nan 8.150 nan 0.000 0.458 481 K N -0.500 119.712 120.400 -0.313 0.000 2.217 481 K HA 0.070 4.387 4.320 -0.006 0.000 0.202 481 K C 0.927 177.187 176.600 -0.567 0.000 1.051 481 K CA 0.759 56.847 56.287 -0.330 0.000 0.952 481 K CB -0.164 32.136 32.500 -0.333 0.000 0.736 481 K HN 0.520 nan 8.250 nan 0.000 0.453 482 L N -0.177 120.659 121.223 -0.646 0.000 2.653 482 L HA 0.169 4.506 4.340 -0.006 0.000 0.231 482 L C 0.970 177.449 176.870 -0.652 0.000 1.153 482 L CA 0.132 54.544 54.840 -0.713 0.000 0.933 482 L CB 0.297 41.922 42.059 -0.724 0.000 1.175 482 L HN 0.282 nan 8.230 nan 0.000 0.473 483 G N 0.348 108.756 108.800 -0.654 0.000 2.179 483 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.260 483 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.260 483 G C 0.254 174.961 174.900 -0.323 0.000 0.977 483 G CA -0.232 44.652 45.100 -0.359 0.000 0.641 483 G HN 0.239 nan 8.290 nan 0.000 0.533 484 L N 1.980 122.928 121.223 -0.460 0.000 2.315 484 L HA 0.358 4.694 4.340 -0.006 0.000 0.278 484 L C -0.013 176.747 176.870 -0.184 0.000 1.088 484 L CA -0.714 53.748 54.840 -0.630 0.000 0.899 484 L CB 0.069 41.604 42.059 -0.872 0.000 1.277 484 L HN 0.109 nan 8.230 nan 0.000 0.431 485 N N 2.051 120.732 118.700 -0.031 0.000 2.489 485 N HA 0.453 5.189 4.740 -0.006 0.000 0.284 485 N C -1.108 174.374 175.510 -0.048 0.000 1.158 485 N CA -0.345 52.730 53.050 0.043 0.000 0.965 485 N CB 1.855 40.355 38.487 0.022 0.000 1.195 485 N HN 0.222 nan 8.380 nan 0.000 0.506 486 Y N 0.012 120.369 120.300 0.095 0.000 2.346 486 Y HA 0.100 4.646 4.550 -0.006 0.000 0.332 486 Y C 1.172 177.095 175.900 0.037 0.000 0.985 486 Y CA -0.663 57.481 58.100 0.074 0.000 1.112 486 Y CB 1.806 40.313 38.460 0.079 0.000 1.170 486 Y HN 0.540 nan 8.280 nan 0.000 0.447 487 E N 2.153 122.428 120.200 0.125 0.000 2.118 487 E HA -0.036 4.311 4.350 -0.006 0.000 0.195 487 E C 1.073 177.728 176.600 0.092 0.000 0.992 487 E CA 1.756 58.203 56.400 0.078 0.000 0.804 487 E CB 0.112 29.834 29.700 0.037 0.000 0.741 487 E HN 0.894 nan 8.360 nan 0.000 0.458 488 G N -1.296 107.577 108.800 0.122 0.000 3.259 488 G HA2 0.246 4.203 3.960 -0.006 0.000 0.178 488 G HA3 0.246 4.203 3.960 -0.006 0.000 0.178 488 G C -1.049 173.909 174.900 0.096 0.000 1.129 488 G CA -0.474 44.682 45.100 0.094 0.000 0.816 488 G HN -0.018 nan 8.290 nan 0.000 0.634 489 D N 0.233 120.674 120.400 0.069 0.000 2.372 489 D HA 0.262 4.898 4.640 -0.006 0.000 0.243 489 D C 0.117 176.424 176.300 0.011 0.000 1.121 489 D CA 0.234 54.263 54.000 0.049 0.000 0.898 489 D CB 1.231 42.065 40.800 0.056 0.000 1.202 489 D HN 0.090 nan 8.370 nan 0.000 0.428 490 I N 2.561 123.110 120.570 -0.034 0.000 2.276 490 I HA 0.235 4.401 4.170 -0.006 0.000 0.290 490 I C 1.180 177.272 176.117 -0.041 0.000 1.109 490 I CA -0.407 60.800 61.300 -0.156 0.000 1.229 490 I CB 0.602 38.431 38.000 -0.286 0.000 1.452 490 I HN 0.201 nan 8.210 nan 0.000 0.497 491 G N 6.710 115.465 108.800 -0.076 0.000 2.621 491 G HA2 0.236 4.192 3.960 -0.006 0.000 0.271 491 G HA3 0.236 4.192 3.960 -0.006 0.000 0.271 491 G C -1.398 173.249 174.900 -0.423 0.000 1.236 491 G CA -0.868 44.192 45.100 -0.068 0.000 0.958 491 G HN 0.369 nan 8.290 nan 0.000 0.512 492 P HA -0.124 nan 4.420 nan 0.000 0.222 492 P C 1.831 178.852 177.300 -0.466 0.000 1.147 492 P CA 1.405 64.058 63.100 -0.744 0.000 0.790 492 P CB 0.286 31.659 31.700 -0.546 0.000 0.780 493 S N 0.762 116.384 115.700 -0.131 0.000 2.345 493 S HA -0.129 4.338 4.470 -0.006 0.000 0.220 493 S C 1.917 176.489 174.600 -0.046 0.000 1.031 493 S CA 1.132 59.354 58.200 0.038 0.000 0.996 493 S CB -0.695 62.580 63.200 0.125 0.000 0.882 493 S HN 0.148 nan 8.310 nan 0.000 0.445 494 E N 1.066 121.212 120.200 -0.090 0.000 2.204 494 E HA -0.080 4.267 4.350 -0.006 0.000 0.195 494 E C 2.216 178.736 176.600 -0.133 0.000 0.990 494 E CA 0.989 57.366 56.400 -0.039 0.000 0.821 494 E CB -0.830 28.870 29.700 0.000 0.000 0.750 494 E HN 0.491 nan 8.360 nan 0.000 0.477 495 V N 1.754 121.445 119.914 -0.371 0.000 2.343 495 V HA -0.204 3.913 4.120 -0.006 0.000 0.247 495 V C 2.316 178.278 176.094 -0.220 0.000 1.051 495 V CA 1.399 63.433 62.300 -0.443 0.000 1.036 495 V CB -0.416 30.894 31.823 -0.855 0.000 0.654 495 V HN 0.224 nan 8.190 nan 0.000 0.451 496 L N 0.103 121.229 121.223 -0.162 0.000 2.627 496 L HA 0.301 4.638 4.340 -0.006 0.000 0.232 496 L C 1.608 178.498 176.870 0.034 0.000 1.150 496 L CA 0.788 55.607 54.840 -0.036 0.000 0.917 496 L CB -0.239 41.835 42.059 0.025 0.000 1.104 496 L HN 0.589 nan 8.230 nan 0.000 0.445 497 G N -0.612 108.208 108.800 0.033 0.000 2.175 497 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.244 497 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.244 497 G C 0.581 175.539 174.900 0.097 0.000 0.982 497 G CA -0.130 45.014 45.100 0.074 0.000 0.641 497 G HN 0.506 nan 8.290 nan 0.000 0.527 498 G N -0.729 108.128 108.800 0.094 0.000 2.508 498 G HA2 0.657 4.613 3.960 -0.006 0.000 0.278 498 G HA3 0.657 4.613 3.960 -0.006 0.000 0.278 498 G C 1.145 176.097 174.900 0.087 0.000 1.389 498 G CA 1.007 46.170 45.100 0.105 0.000 1.050 498 G HN 1.372 nan 8.290 nan 0.000 0.522 499 S N -1.326 114.424 115.700 0.083 0.000 4.046 499 S HA -0.338 4.129 4.470 -0.006 0.000 0.572 499 S C 2.100 176.725 174.600 0.041 0.000 2.022 499 S CA 1.946 60.187 58.200 0.067 0.000 4.201 499 S CB -1.488 61.757 63.200 0.076 0.000 0.438 499 S HN 1.890 nan 8.310 nan 0.000 0.618 500 A N 0.399 123.259 122.820 0.067 0.000 2.239 500 A HA 0.291 4.607 4.320 -0.006 0.000 0.209 500 A C 1.211 178.735 177.584 -0.099 0.000 1.171 500 A CA 1.100 53.149 52.037 0.020 0.000 0.768 500 A CB -0.341 18.745 19.000 0.144 0.000 0.790 500 A HN 0.534 nan 8.150 nan 0.000 0.478 501 S N 1.774 117.487 115.700 0.022 0.000 4.183 501 S HA 0.165 4.632 4.470 -0.006 0.000 0.195 501 S C -0.339 174.109 174.600 -0.252 0.000 1.421 501 S CA -0.008 58.178 58.200 -0.024 0.000 0.920 501 S CB -0.513 62.813 63.200 0.211 0.000 1.525 501 S HN 0.568 nan 8.310 nan 0.000 0.447 502 E N 1.577 121.369 120.200 -0.681 0.000 2.191 502 E HA 0.519 4.865 4.350 -0.006 0.000 0.263 502 E C -1.069 174.991 176.600 -0.899 0.000 0.881 502 E CA -0.390 55.702 56.400 -0.513 0.000 0.757 502 E CB 1.376 30.887 29.700 -0.314 0.000 1.147 502 E HN 0.320 nan 8.360 nan 0.000 0.414 503 F N 0.159 120.081 119.950 -0.047 0.000 2.643 503 F HA 0.271 4.795 4.527 -0.005 0.000 0.314 503 F C 0.490 176.325 175.800 0.057 0.000 1.096 503 F CA -1.112 56.856 58.000 -0.054 0.000 0.953 503 F CB 1.685 40.630 39.000 -0.090 0.000 1.345 503 F HN 0.297 nan 8.300 nan 0.000 0.468 504 S N 0.578 116.424 115.700 0.244 0.000 2.617 504 S HA 0.349 4.815 4.470 -0.006 0.000 0.269 504 S C -2.263 172.578 174.600 0.400 0.000 1.292 504 S CA -1.068 57.264 58.200 0.221 0.000 1.010 504 S CB 1.516 64.777 63.200 0.102 0.000 0.944 504 S HN 0.344 nan 8.310 nan 0.000 0.536 505 P HA -0.087 nan 4.420 nan 0.000 0.216 505 P C 1.384 178.854 177.300 0.284 0.000 1.150 505 P CA 1.469 64.861 63.100 0.487 0.000 0.843 505 P CB -0.302 31.585 31.700 0.311 0.000 0.787 506 T N -0.758 113.912 114.554 0.194 0.000 2.746 506 T HA -0.173 4.174 4.350 -0.006 0.000 0.267 506 T C 1.822 176.596 174.700 0.124 0.000 1.039 506 T CA 1.249 63.427 62.100 0.129 0.000 1.142 506 T CB -0.591 68.369 68.868 0.154 0.000 0.866 506 T HN 0.321 nan 8.240 nan 0.000 0.444 507 Q N 0.341 120.224 119.800 0.140 0.000 2.084 507 Q HA 0.024 4.360 4.340 -0.006 0.000 0.202 507 Q C 2.451 178.465 176.000 0.023 0.000 0.978 507 Q CA 1.029 56.877 55.803 0.074 0.000 0.844 507 Q CB -0.321 28.466 28.738 0.081 0.000 0.898 507 Q HN 0.450 nan 8.270 nan 0.000 0.426 508 L N 0.159 121.446 121.223 0.106 0.000 2.056 508 L HA -0.152 4.184 4.340 -0.006 0.000 0.207 508 L C 2.548 179.609 176.870 0.318 0.000 1.078 508 L CA 0.963 55.913 54.840 0.183 0.000 0.749 508 L CB -0.804 41.408 42.059 0.255 0.000 0.901 508 L HN 0.226 nan 8.230 nan 0.000 0.433 509 A N -0.324 122.647 122.820 0.253 0.000 1.917 509 A HA -0.231 4.086 4.320 -0.006 0.000 0.219 509 A C 2.536 180.209 177.584 0.149 0.000 1.182 509 A CA 2.282 54.453 52.037 0.223 0.000 0.633 509 A CB -0.624 18.462 19.000 0.143 0.000 0.819 509 A HN 0.392 nan 8.150 nan 0.000 0.448 510 S N -0.464 115.269 115.700 0.055 0.000 2.356 510 S HA -0.027 4.440 4.470 -0.006 0.000 0.223 510 S C 2.347 176.915 174.600 -0.054 0.000 1.032 510 S CA 1.215 59.386 58.200 -0.048 0.000 1.005 510 S CB -0.501 62.658 63.200 -0.068 0.000 0.867 510 S HN 0.821 nan 8.310 nan 0.000 0.449 511 A N 0.745 123.502 122.820 -0.105 0.000 1.883 511 A HA -0.062 4.255 4.320 -0.006 0.000 0.217 511 A C 1.886 179.317 177.584 -0.255 0.000 1.186 511 A CA 1.465 53.270 52.037 -0.387 0.000 0.624 511 A CB -0.941 17.484 19.000 -0.958 0.000 0.822 511 A HN 0.489 nan 8.150 nan 0.000 0.444 512 F N 0.019 119.978 119.950 0.014 0.000 2.186 512 F HA -0.016 4.507 4.527 -0.006 0.000 0.299 512 F C 2.740 178.421 175.800 -0.199 0.000 1.090 512 F CA 0.889 58.898 58.000 0.015 0.000 1.307 512 F CB -0.255 38.839 39.000 0.156 0.000 1.019 512 F HN 0.253 nan 8.300 nan 0.000 0.489 513 A N 0.086 122.951 122.820 0.076 0.000 2.076 513 A HA -0.125 4.192 4.320 -0.006 0.000 0.220 513 A C 2.355 179.892 177.584 -0.079 0.000 1.160 513 A CA 1.588 53.630 52.037 0.009 0.000 0.653 513 A CB -1.123 17.888 19.000 0.019 0.000 0.801 513 A HN 0.331 nan 8.150 nan 0.000 0.455 514 A N 0.407 123.164 122.820 -0.106 0.000 1.845 514 A HA -0.112 4.205 4.320 -0.006 0.000 0.215 514 A C 2.064 179.561 177.584 -0.144 0.000 1.195 514 A CA 1.497 53.470 52.037 -0.106 0.000 0.616 514 A CB -0.706 18.233 19.000 -0.102 0.000 0.832 514 A HN 0.480 nan 8.150 nan 0.000 0.443 515 I N 0.040 120.474 120.570 -0.226 0.000 2.185 515 I HA -0.366 3.800 4.170 -0.006 0.000 0.246 515 I C 2.717 178.574 176.117 -0.432 0.000 1.088 515 I CA 1.357 62.450 61.300 -0.344 0.000 1.347 515 I CB -0.331 37.343 38.000 -0.543 0.000 1.041 515 I HN 0.378 nan 8.210 nan 0.000 0.415 516 A N 1.085 123.627 122.820 -0.464 0.000 2.248 516 A HA -0.127 4.190 4.320 -0.006 0.000 0.210 516 A C 1.178 178.792 177.584 0.051 0.000 1.174 516 A CA 1.611 53.508 52.037 -0.234 0.000 0.750 516 A CB -0.599 18.427 19.000 0.044 0.000 0.780 516 A HN 0.706 nan 8.150 nan 0.000 0.478 517 N N -3.295 115.408 118.700 0.005 0.000 2.390 517 N HA 0.288 5.025 4.740 -0.006 0.000 0.259 517 N C 0.540 176.084 175.510 0.057 0.000 1.395 517 N CA 0.625 53.719 53.050 0.074 0.000 0.852 517 N CB -0.279 38.243 38.487 0.058 0.000 1.371 517 N HN 0.608 nan 8.380 nan 0.000 0.491 518 G N -0.984 107.846 108.800 0.050 0.000 2.176 518 G HA2 0.057 4.013 3.960 -0.006 0.000 0.232 518 G HA3 0.057 4.013 3.960 -0.006 0.000 0.232 518 G C 0.811 175.718 174.900 0.012 0.000 0.986 518 G CA 0.316 45.448 45.100 0.053 0.000 0.643 518 G HN 1.492 nan 8.290 nan 0.000 0.522 519 G N -1.462 107.327 108.800 -0.018 0.000 2.134 519 G HA2 0.170 4.126 3.960 -0.006 0.000 0.209 519 G HA3 0.170 4.126 3.960 -0.006 0.000 0.209 519 G C 0.516 175.397 174.900 -0.031 0.000 0.993 519 G CA 1.317 46.392 45.100 -0.040 0.000 0.669 519 G HN 2.297 nan 8.290 nan 0.000 0.519 520 T N -0.270 114.275 114.554 -0.015 0.000 2.771 520 T HA 0.560 4.906 4.350 -0.006 0.000 0.291 520 T C 0.043 174.729 174.700 -0.024 0.000 0.954 520 T CA -0.529 61.569 62.100 -0.004 0.000 1.045 520 T CB 0.892 69.765 68.868 0.008 0.000 0.917 520 T HN 0.852 nan 8.240 nan 0.000 0.484 521 Y N 5.235 125.420 120.300 -0.192 0.000 2.299 521 Y HA 0.547 5.094 4.550 -0.006 0.000 0.326 521 Y C -0.283 175.481 175.900 -0.227 0.000 1.164 521 Y CA -0.673 57.267 58.100 -0.266 0.000 1.234 521 Y CB 0.822 39.032 38.460 -0.418 0.000 1.219 521 Y HN 0.637 nan 8.280 nan 0.000 0.497 522 N N 5.228 123.338 118.700 -0.982 0.000 2.549 522 N HA 0.068 4.805 4.740 -0.006 0.000 0.281 522 N C -1.696 173.277 175.510 -0.894 0.000 1.084 522 N CA -0.680 51.954 53.050 -0.693 0.000 0.862 522 N CB 1.022 39.349 38.487 -0.268 0.000 1.333 522 N HN 0.761 nan 8.380 nan 0.000 0.523 523 N N 1.252 119.483 118.700 -0.781 0.000 2.359 523 N HA 0.032 4.768 4.740 -0.006 0.000 0.261 523 N C -0.030 175.451 175.510 -0.049 0.000 1.267 523 N CA -0.034 52.853 53.050 -0.271 0.000 0.864 523 N CB 0.595 39.140 38.487 0.096 0.000 1.063 523 N HN 0.536 nan 8.380 nan 0.000 0.474 524 A N 3.746 126.546 122.820 -0.032 0.000 2.546 524 A HA 0.227 4.543 4.320 -0.006 0.000 0.243 524 A C -0.562 177.096 177.584 0.124 0.000 1.063 524 A CA 0.246 52.268 52.037 -0.025 0.000 0.757 524 A CB -0.466 18.530 19.000 -0.006 0.000 0.991 524 A HN 0.994 nan 8.150 nan 0.000 0.503 525 H N -0.770 118.274 119.070 -0.043 0.000 2.966 525 H HA 0.547 5.100 4.556 -0.006 0.000 0.347 525 H C 0.234 175.582 175.328 0.033 0.000 1.048 525 H CA -0.213 55.859 56.048 0.040 0.000 1.295 525 H CB 1.069 30.834 29.762 0.005 0.000 1.744 525 H HN 0.383 nan 8.280 nan 0.000 0.513 526 S N 3.115 118.893 115.700 0.129 0.000 2.456 526 S HA 0.180 4.647 4.470 -0.006 0.000 0.224 526 S C 0.614 175.269 174.600 0.093 0.000 1.035 526 S CA -0.038 58.191 58.200 0.048 0.000 0.940 526 S CB 0.068 63.271 63.200 0.004 0.000 0.799 526 S HN 0.572 nan 8.310 nan 0.000 0.508 527 I N 2.182 122.769 120.570 0.028 0.000 2.365 527 I HA 0.259 4.425 4.170 -0.006 0.000 0.291 527 I C 1.256 177.401 176.117 0.047 0.000 1.004 527 I CA -0.426 60.822 61.300 -0.088 0.000 1.311 527 I CB 1.509 39.180 38.000 -0.548 0.000 1.401 527 I HN 0.222 nan 8.210 nan 0.000 0.491 528 Q N 5.081 124.946 119.800 0.108 0.000 2.061 528 Q HA 0.041 4.377 4.340 -0.006 0.000 0.195 528 Q C -0.141 175.976 176.000 0.195 0.000 0.967 528 Q CA 1.004 56.907 55.803 0.167 0.000 0.829 528 Q CB 0.384 29.214 28.738 0.154 0.000 0.900 528 Q HN 0.648 nan 8.270 nan 0.000 0.450 529 K N -1.285 119.230 120.400 0.192 0.000 2.625 529 K HA 0.473 4.790 4.320 -0.006 0.000 0.284 529 K C -1.190 175.576 176.600 0.276 0.000 0.984 529 K CA -0.833 55.618 56.287 0.274 0.000 0.865 529 K CB 1.476 34.052 32.500 0.127 0.000 1.468 529 K HN -0.054 nan 8.250 nan 0.000 0.407 530 V N -1.196 118.916 119.914 0.329 0.000 2.628 530 V HA 0.757 4.873 4.120 -0.006 0.000 0.306 530 V C -0.735 175.502 176.094 0.239 0.000 1.045 530 V CA -0.799 61.665 62.300 0.274 0.000 0.905 530 V CB 1.705 33.658 31.823 0.217 0.000 0.997 530 V HN 0.548 nan 8.190 nan 0.000 0.436 531 V N 4.161 124.215 119.914 0.233 0.000 2.357 531 V HA 0.483 4.599 4.120 -0.006 0.000 0.284 531 V C 0.813 177.003 176.094 0.161 0.000 1.018 531 V CA 0.160 62.560 62.300 0.167 0.000 0.841 531 V CB 1.560 33.465 31.823 0.137 0.000 0.991 531 V HN 1.219 nan 8.190 nan 0.000 0.437 532 T N 1.951 116.595 114.554 0.150 0.000 2.813 532 T HA 0.198 4.545 4.350 -0.006 0.000 0.297 532 T C 1.251 176.013 174.700 0.104 0.000 1.036 532 T CA -0.217 61.968 62.100 0.141 0.000 1.044 532 T CB 0.958 69.900 68.868 0.123 0.000 0.993 532 T HN 0.580 nan 8.240 nan 0.000 0.535 533 R N 0.988 121.545 120.500 0.095 0.000 2.119 533 R HA -0.188 4.149 4.340 -0.006 0.000 0.246 533 R C 2.013 178.352 176.300 0.066 0.000 1.146 533 R CA 2.557 58.704 56.100 0.079 0.000 0.962 533 R CB -0.586 29.758 30.300 0.073 0.000 0.863 533 R HN 0.910 nan 8.270 nan 0.000 0.442 534 D N -2.534 117.904 120.400 0.063 0.000 2.077 534 D HA -0.079 4.558 4.640 -0.006 0.000 0.196 534 D C 1.294 177.621 176.300 0.045 0.000 0.986 534 D CA 1.674 55.705 54.000 0.052 0.000 0.829 534 D CB -0.148 40.682 40.800 0.049 0.000 0.983 534 D HN 0.465 nan 8.370 nan 0.000 0.453 535 G N 0.554 109.382 108.800 0.047 0.000 4.470 535 G HA2 -0.112 3.845 3.960 -0.006 0.000 0.220 535 G HA3 -0.112 3.845 3.960 -0.006 0.000 0.220 535 G C -0.221 174.699 174.900 0.033 0.000 0.780 535 G CA -0.191 44.931 45.100 0.037 0.000 0.977 535 G HN 0.363 nan 8.290 nan 0.000 0.749 536 E N 1.011 121.237 120.200 0.044 0.000 2.366 536 E HA 0.507 4.853 4.350 -0.006 0.000 0.266 536 E C -0.717 175.917 176.600 0.055 0.000 1.051 536 E CA 0.063 56.488 56.400 0.041 0.000 0.884 536 E CB 0.670 30.395 29.700 0.041 0.000 1.006 536 E HN -0.028 nan 8.360 nan 0.000 0.417 537 T N 5.266 119.844 114.554 0.041 0.000 2.893 537 T HA 0.324 4.670 4.350 -0.006 0.000 0.324 537 T C -0.503 174.232 174.700 0.058 0.000 1.082 537 T CA -0.540 61.587 62.100 0.045 0.000 0.983 537 T CB -0.073 68.796 68.868 0.002 0.000 1.005 537 T HN 0.308 nan 8.240 nan 0.000 0.475 538 I N 3.550 124.185 120.570 0.108 0.000 2.396 538 I HA 0.179 4.346 4.170 -0.006 0.000 0.289 538 I C 0.749 176.916 176.117 0.083 0.000 1.056 538 I CA -0.229 61.122 61.300 0.085 0.000 1.365 538 I CB 0.473 38.563 38.000 0.150 0.000 1.407 538 I HN 0.355 nan 8.210 nan 0.000 0.509 539 E N 6.015 126.226 120.200 0.018 0.000 2.200 539 E HA 0.239 4.586 4.350 -0.006 0.000 0.283 539 E C -1.093 175.505 176.600 -0.003 0.000 1.015 539 E CA -0.444 55.987 56.400 0.052 0.000 0.819 539 E CB 1.016 30.729 29.700 0.022 0.000 1.081 539 E HN 0.325 nan 8.360 nan 0.000 0.397 540 Y N 1.958 122.279 120.300 0.036 0.000 2.320 540 Y HA 0.150 4.697 4.550 -0.006 0.000 0.324 540 Y C 0.925 176.834 175.900 0.015 0.000 1.190 540 Y CA -0.185 57.936 58.100 0.034 0.000 1.215 540 Y CB 1.037 39.528 38.460 0.052 0.000 1.221 540 Y HN 0.413 nan 8.280 nan 0.000 0.486 541 D N 0.928 121.398 120.400 0.117 0.000 2.531 541 D HA 0.239 4.875 4.640 -0.006 0.000 0.244 541 D C -1.196 175.103 176.300 -0.002 0.000 1.090 541 D CA -0.589 53.406 54.000 -0.009 0.000 0.989 541 D CB 1.859 42.597 40.800 -0.103 0.000 1.433 541 D HN 0.726 nan 8.370 nan 0.000 0.492 542 H N -2.041 116.933 119.070 -0.160 0.000 2.797 542 H HA 0.481 5.033 4.556 -0.006 0.000 0.362 542 H C -0.703 174.574 175.328 -0.084 0.000 1.183 542 H CA -0.656 55.303 56.048 -0.148 0.000 1.197 542 H CB 0.727 30.260 29.762 -0.382 0.000 1.835 542 H HN 0.281 nan 8.280 nan 0.000 0.567 543 T N 1.325 115.935 114.554 0.093 0.000 2.884 543 T HA 0.318 4.664 4.350 -0.006 0.000 0.298 543 T C 0.252 175.010 174.700 0.096 0.000 0.998 543 T CA -0.168 61.993 62.100 0.102 0.000 1.124 543 T CB 0.591 69.603 68.868 0.239 0.000 0.931 543 T HN 0.607 nan 8.240 nan 0.000 0.531 544 S N 2.458 118.176 115.700 0.031 0.000 2.556 544 S HA 0.658 5.125 4.470 -0.006 0.000 0.271 544 S C -1.545 173.089 174.600 0.056 0.000 1.135 544 S CA -0.826 57.362 58.200 -0.021 0.000 0.858 544 S CB 1.122 64.294 63.200 -0.046 0.000 1.114 544 S HN 1.107 nan 8.310 nan 0.000 0.468 545 H N 0.578 119.726 119.070 0.130 0.000 2.947 545 H HA 0.257 4.809 4.556 -0.006 0.000 0.273 545 H C -1.688 173.672 175.328 0.053 0.000 1.283 545 H CA -0.969 55.118 56.048 0.065 0.000 1.490 545 H CB 0.161 29.943 29.762 0.034 0.000 1.935 545 H HN 0.613 nan 8.280 nan 0.000 0.501 546 K N 1.058 121.570 120.400 0.187 0.000 2.491 546 K HA 0.183 4.499 4.320 -0.006 0.000 0.279 546 K C 0.687 177.363 176.600 0.126 0.000 1.026 546 K CA 0.888 57.235 56.287 0.101 0.000 1.070 546 K CB 0.857 33.386 32.500 0.048 0.000 0.887 546 K HN 0.646 nan 8.250 nan 0.000 0.481 547 A N 4.626 127.460 122.820 0.023 0.000 2.035 547 A HA 0.119 4.436 4.320 -0.006 0.000 0.208 547 A C 0.589 178.044 177.584 -0.216 0.000 1.206 547 A CA 0.388 52.357 52.037 -0.114 0.000 0.773 547 A CB 0.219 19.101 19.000 -0.198 0.000 0.878 547 A HN 0.795 nan 8.150 nan 0.000 0.469 548 M N -1.565 117.959 119.600 -0.127 0.000 2.578 548 M HA 0.535 5.012 4.480 -0.006 0.000 0.276 548 M C -0.825 175.423 176.300 -0.087 0.000 1.245 548 M CA -0.667 54.588 55.300 -0.075 0.000 0.871 548 M CB 1.769 34.371 32.600 0.003 0.000 1.722 548 M HN 0.043 nan 8.290 nan 0.000 0.473 549 S N 0.114 115.718 115.700 -0.159 0.000 2.585 549 S HA 0.123 4.590 4.470 -0.006 0.000 0.273 549 S C 0.572 175.015 174.600 -0.261 0.000 1.339 549 S CA 0.144 58.212 58.200 -0.220 0.000 1.028 549 S CB 0.526 63.541 63.200 -0.308 0.000 0.906 549 S HN 0.826 nan 8.310 nan 0.000 0.528 550 D N 1.707 122.054 120.400 -0.089 0.000 2.149 550 D HA -0.310 4.327 4.640 -0.006 0.000 0.194 550 D C 1.677 178.016 176.300 0.064 0.000 1.001 550 D CA 2.231 56.238 54.000 0.012 0.000 0.849 550 D CB -0.986 39.858 40.800 0.073 0.000 0.939 550 D HN 0.871 nan 8.370 nan 0.000 0.449 551 Y N 0.104 120.468 120.300 0.107 0.000 2.200 551 Y HA 0.005 4.551 4.550 -0.006 0.000 0.290 551 Y C 2.527 178.526 175.900 0.165 0.000 1.137 551 Y CA 1.223 59.409 58.100 0.143 0.000 1.163 551 Y CB -1.218 37.306 38.460 0.107 0.000 0.988 551 Y HN -0.127 nan 8.280 nan 0.000 0.518 552 T N 1.201 115.566 114.554 -0.315 0.000 2.635 552 T HA -0.270 4.076 4.350 -0.006 0.000 0.267 552 T C 2.273 176.984 174.700 0.018 0.000 1.040 552 T CA 2.116 64.153 62.100 -0.106 0.000 1.156 552 T CB -0.824 67.920 68.868 -0.206 0.000 0.863 552 T HN 0.601 nan 8.240 nan 0.000 0.430 553 A N 0.282 123.100 122.820 -0.003 0.000 1.908 553 A HA -0.138 4.178 4.320 -0.006 0.000 0.218 553 A C 2.116 179.727 177.584 0.044 0.000 1.181 553 A CA 1.879 53.919 52.037 0.005 0.000 0.627 553 A CB -1.088 17.907 19.000 -0.009 0.000 0.818 553 A HN 0.674 nan 8.150 nan 0.000 0.445 554 Y N -0.244 120.071 120.300 0.024 0.000 2.200 554 Y HA -0.150 4.397 4.550 -0.006 0.000 0.290 554 Y C 2.352 178.307 175.900 0.091 0.000 1.137 554 Y CA 2.055 60.199 58.100 0.073 0.000 1.163 554 Y CB -0.209 38.323 38.460 0.121 0.000 0.988 554 Y HN 0.257 nan 8.280 nan 0.000 0.518 555 M N -1.041 118.620 119.600 0.101 0.000 2.175 555 M HA -0.185 4.292 4.480 -0.006 0.000 0.264 555 M C 1.831 178.123 176.300 -0.013 0.000 1.063 555 M CA 1.071 56.391 55.300 0.034 0.000 1.119 555 M CB -0.291 32.411 32.600 0.169 0.000 1.377 555 M HN 0.303 nan 8.290 nan 0.000 0.415 556 L N 0.378 121.600 121.223 -0.001 0.000 2.005 556 L HA -0.079 4.258 4.340 -0.006 0.000 0.207 556 L C 2.792 179.666 176.870 0.007 0.000 1.072 556 L CA 2.138 56.974 54.840 -0.007 0.000 0.744 556 L CB -1.496 40.547 42.059 -0.027 0.000 0.895 556 L HN 0.233 nan 8.230 nan 0.000 0.433 557 A N -1.037 121.736 122.820 -0.078 0.000 1.948 557 A HA -0.214 4.102 4.320 -0.006 0.000 0.220 557 A C 2.208 179.792 177.584 -0.000 0.000 1.177 557 A CA 1.736 53.718 52.037 -0.092 0.000 0.636 557 A CB -0.371 18.332 19.000 -0.494 0.000 0.815 557 A HN 0.450 nan 8.150 nan 0.000 0.449 558 E N -0.593 119.531 120.200 -0.127 0.000 2.076 558 E HA -0.075 4.271 4.350 -0.006 0.000 0.190 558 E C 2.164 178.806 176.600 0.070 0.000 0.979 558 E CA 1.081 57.432 56.400 -0.083 0.000 0.807 558 E CB -0.417 29.099 29.700 -0.307 0.000 0.761 558 E HN 0.734 nan 8.360 nan 0.000 0.454 559 M N 0.416 120.067 119.600 0.086 0.000 2.108 559 M HA -0.142 4.335 4.480 -0.006 0.000 0.261 559 M C 2.328 178.681 176.300 0.088 0.000 1.066 559 M CA 1.329 56.753 55.300 0.208 0.000 1.107 559 M CB -0.338 32.325 32.600 0.105 0.000 1.356 559 M HN 0.037 nan 8.290 nan 0.000 0.406 560 L N -0.347 120.903 121.223 0.046 0.000 2.376 560 L HA -0.139 4.198 4.340 -0.006 0.000 0.219 560 L C 2.224 179.043 176.870 -0.085 0.000 1.133 560 L CA 0.755 55.575 54.840 -0.034 0.000 0.816 560 L CB -0.486 41.649 42.059 0.126 0.000 0.933 560 L HN 0.299 nan 8.230 nan 0.000 0.449 561 K N 0.193 120.628 120.400 0.059 0.000 2.209 561 K HA -0.097 4.219 4.320 -0.006 0.000 0.204 561 K C 1.961 178.630 176.600 0.115 0.000 1.048 561 K CA 1.085 57.456 56.287 0.139 0.000 0.940 561 K CB -0.225 32.401 32.500 0.210 0.000 0.729 561 K HN 0.368 nan 8.250 nan 0.000 0.451 562 G N -0.134 108.714 108.800 0.080 0.000 2.679 562 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.212 562 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.212 562 G C 1.241 176.033 174.900 -0.181 0.000 1.137 562 G CA 0.583 45.688 45.100 0.009 0.000 0.787 562 G HN 0.187 nan 8.290 nan 0.000 0.534 563 T N 0.353 114.746 114.554 -0.268 0.000 2.904 563 T HA 0.018 4.365 4.350 -0.006 0.000 0.267 563 T C 1.654 176.174 174.700 -0.300 0.000 1.059 563 T CA 0.524 62.388 62.100 -0.392 0.000 1.137 563 T CB -0.252 68.256 68.868 -0.602 0.000 0.879 563 T HN 0.387 nan 8.240 nan 0.000 0.467 564 F N 0.859 120.808 119.950 -0.001 0.000 2.797 564 F HA 0.270 4.793 4.527 -0.006 0.000 0.302 564 F C 1.146 177.070 175.800 0.208 0.000 1.130 564 F CA -0.079 57.966 58.000 0.074 0.000 1.387 564 F CB 0.210 39.236 39.000 0.043 0.000 1.107 564 F HN -0.189 nan 8.300 nan 0.000 0.577 565 K N 0.977 121.539 120.400 0.270 0.000 2.118 565 K HA 0.264 4.580 4.320 -0.006 0.000 0.264 565 K C -2.423 174.143 176.600 -0.056 0.000 1.000 565 K CA -1.954 54.446 56.287 0.189 0.000 0.929 565 K CB 0.322 32.900 32.500 0.130 0.000 1.021 565 K HN -0.284 nan 8.250 nan 0.000 0.463 566 P HA -0.145 nan 4.420 nan 0.000 0.263 566 P C -0.875 176.199 177.300 -0.376 0.000 1.168 566 P CA 0.893 63.299 63.100 -1.158 0.000 0.759 566 P CB 0.036 31.223 31.700 -0.854 0.000 0.782 567 Y N -1.049 119.046 120.300 -0.341 0.000 4.894 567 Y HA -0.243 4.304 4.550 -0.006 0.000 0.270 567 Y C 1.361 177.173 175.900 -0.147 0.000 0.930 567 Y CA 1.059 59.074 58.100 -0.141 0.000 1.814 567 Y CB -2.210 36.173 38.460 -0.128 0.000 1.235 567 Y HN 0.524 nan 8.280 nan 0.000 0.480 568 G N 0.781 109.557 108.800 -0.039 0.000 2.442 568 G HA2 0.357 4.314 3.960 -0.006 0.000 0.249 568 G HA3 0.357 4.314 3.960 -0.006 0.000 0.249 568 G C 0.843 175.716 174.900 -0.046 0.000 1.263 568 G CA 0.052 45.096 45.100 -0.093 0.000 0.846 568 G HN 0.588 nan 8.290 nan 0.000 0.555 569 S N 0.609 116.235 115.700 -0.124 0.000 2.528 569 S HA 0.044 4.511 4.470 -0.006 0.000 0.244 569 S C 1.454 176.043 174.600 -0.019 0.000 0.982 569 S CA 1.025 59.183 58.200 -0.071 0.000 0.953 569 S CB 0.125 63.240 63.200 -0.141 0.000 0.754 569 S HN 1.271 nan 8.310 nan 0.000 0.529 570 A N -0.177 122.612 122.820 -0.053 0.000 2.610 570 A HA 0.412 4.728 4.320 -0.006 0.000 0.290 570 A C -0.174 177.550 177.584 0.233 0.000 1.001 570 A CA -0.746 51.317 52.037 0.042 0.000 1.004 570 A CB -0.381 18.504 19.000 -0.191 0.000 1.220 570 A HN 0.551 nan 8.150 nan 0.000 0.507 571 Y N 0.921 121.258 120.300 0.061 0.000 2.729 571 Y HA 0.295 4.841 4.550 -0.006 0.000 0.331 571 Y C 1.385 177.278 175.900 -0.012 0.000 1.208 571 Y CA 1.711 59.840 58.100 0.049 0.000 1.521 571 Y CB 0.303 38.741 38.460 -0.036 0.000 1.233 571 Y HN 0.752 nan 8.280 nan 0.000 0.539 572 G N 4.012 112.475 108.800 -0.563 0.000 2.195 572 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.224 572 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.224 572 G C 0.548 175.146 174.900 -0.505 0.000 0.990 572 G CA 0.226 44.897 45.100 -0.714 0.000 0.639 572 G HN 0.721 nan 8.290 nan 0.000 0.514 573 H N 0.825 119.869 119.070 -0.043 0.000 2.652 573 H HA 0.365 4.918 4.556 -0.006 0.000 0.274 573 H C 1.772 177.035 175.328 -0.108 0.000 1.021 573 H CA 0.542 56.581 56.048 -0.016 0.000 1.187 573 H CB 0.490 30.262 29.762 0.015 0.000 1.505 573 H HN 0.521 nan 8.280 nan 0.000 0.530 574 G N 0.951 109.556 108.800 -0.324 0.000 2.572 574 G HA2 0.324 4.280 3.960 -0.006 0.000 0.261 574 G HA3 0.324 4.280 3.960 -0.006 0.000 0.261 574 G C 0.014 174.657 174.900 -0.428 0.000 1.197 574 G CA -0.302 44.220 45.100 -0.963 0.000 0.870 574 G HN 0.016 nan 8.290 nan 0.000 0.548 575 V N 0.385 120.067 119.914 -0.386 0.000 2.743 575 V HA 0.240 4.357 4.120 -0.006 0.000 0.301 575 V C 1.477 177.470 176.094 -0.170 0.000 1.057 575 V CA 0.037 62.206 62.300 -0.218 0.000 1.006 575 V CB 1.440 33.152 31.823 -0.184 0.000 1.024 575 V HN 0.906 nan 8.190 nan 0.000 0.473 576 S N 3.413 119.044 115.700 -0.114 0.000 2.355 576 S HA -0.070 4.396 4.470 -0.006 0.000 0.210 576 S C 1.815 176.376 174.600 -0.066 0.000 1.035 576 S CA 1.701 59.853 58.200 -0.081 0.000 1.011 576 S CB -0.692 62.473 63.200 -0.060 0.000 1.000 576 S HN 1.069 nan 8.310 nan 0.000 0.423 577 G N 0.779 109.544 108.800 -0.058 0.000 2.848 577 G HA2 0.220 4.176 3.960 -0.006 0.000 0.208 577 G HA3 0.220 4.176 3.960 -0.006 0.000 0.208 577 G C 0.038 174.903 174.900 -0.058 0.000 1.152 577 G CA 0.087 45.158 45.100 -0.048 0.000 0.789 577 G HN 0.403 nan 8.290 nan 0.000 0.531 578 V N 1.266 121.136 119.914 -0.074 0.000 2.427 578 V HA 0.252 4.368 4.120 -0.006 0.000 0.286 578 V C -0.527 175.515 176.094 -0.087 0.000 1.034 578 V CA -1.344 60.907 62.300 -0.083 0.000 0.893 578 V CB 1.561 33.331 31.823 -0.088 0.000 0.982 578 V HN 0.109 nan 8.190 nan 0.000 0.452 579 N N 6.504 125.137 118.700 -0.112 0.000 2.402 579 N HA 0.497 5.234 4.740 -0.006 0.000 0.252 579 N C -0.536 174.916 175.510 -0.097 0.000 1.118 579 N CA 0.010 52.978 53.050 -0.137 0.000 0.945 579 N CB 0.960 39.281 38.487 -0.278 0.000 1.147 579 N HN 0.801 nan 8.380 nan 0.000 0.495 580 M N -0.481 119.163 119.600 0.073 0.000 2.470 580 M HA 0.687 5.163 4.480 -0.006 0.000 0.285 580 M C -0.363 176.103 176.300 0.278 0.000 1.213 580 M CA -1.061 54.369 55.300 0.217 0.000 0.901 580 M CB 2.146 34.825 32.600 0.132 0.000 1.718 580 M HN 0.193 nan 8.290 nan 0.000 0.469 581 G N 0.913 109.665 108.800 -0.081 0.000 2.473 581 G HA2 0.950 4.906 3.960 -0.006 0.000 0.321 581 G HA3 0.950 4.906 3.960 -0.006 0.000 0.321 581 G C -1.773 172.551 174.900 -0.960 0.000 1.200 581 G CA -0.614 44.239 45.100 -0.412 0.000 0.963 581 G HN 1.164 nan 8.290 nan 0.000 0.483 582 A N 0.676 123.069 122.820 -0.712 0.000 2.610 582 A HA 0.849 5.166 4.320 -0.006 0.000 0.291 582 A C -1.330 175.965 177.584 -0.481 0.000 1.086 582 A CA -0.686 50.949 52.037 -0.670 0.000 0.677 582 A CB 2.324 20.837 19.000 -0.811 0.000 1.278 582 A HN 0.567 nan 8.150 nan 0.000 0.414 583 K N 1.469 121.609 120.400 -0.434 0.000 2.541 583 K HA 0.546 4.863 4.320 -0.006 0.000 0.250 583 K C -0.613 175.808 176.600 -0.298 0.000 0.950 583 K CA 0.012 56.126 56.287 -0.289 0.000 0.805 583 K CB 1.653 34.129 32.500 -0.040 0.000 1.166 583 K HN 1.084 nan 8.250 nan 0.000 0.430 584 T N -0.297 114.106 114.554 -0.252 0.000 2.918 584 T HA 0.758 5.105 4.350 -0.006 0.000 0.283 584 T C 0.434 175.076 174.700 -0.097 0.000 1.001 584 T CA -0.764 61.223 62.100 -0.190 0.000 1.041 584 T CB 1.728 70.470 68.868 -0.211 0.000 1.028 584 T HN 0.495 nan 8.240 nan 0.000 0.511 585 G N 0.324 109.120 108.800 -0.007 0.000 2.617 585 G HA2 0.574 4.531 3.960 -0.006 0.000 0.306 585 G HA3 0.574 4.531 3.960 -0.006 0.000 0.306 585 G C -1.051 173.892 174.900 0.071 0.000 1.360 585 G CA -0.716 44.413 45.100 0.048 0.000 0.983 585 G HN 0.817 nan 8.290 nan 0.000 0.496 586 T N 0.790 115.352 114.554 0.013 0.000 2.881 586 T HA 0.631 4.978 4.350 -0.006 0.000 0.291 586 T C 0.105 174.830 174.700 0.041 0.000 0.990 586 T CA -0.367 61.710 62.100 -0.038 0.000 0.976 586 T CB 1.619 70.374 68.868 -0.188 0.000 0.970 586 T HN 0.820 nan 8.240 nan 0.000 0.438 587 G N 2.556 111.407 108.800 0.086 0.000 2.533 587 G HA2 0.541 4.498 3.960 -0.006 0.000 0.310 587 G HA3 0.541 4.498 3.960 -0.006 0.000 0.310 587 G C 0.351 175.291 174.900 0.067 0.000 1.266 587 G CA -0.640 44.530 45.100 0.118 0.000 0.967 587 G HN 0.755 nan 8.290 nan 0.000 0.493 588 T N 0.021 114.656 114.554 0.135 0.000 2.732 588 T HA 0.465 4.811 4.350 -0.006 0.000 0.287 588 T C 0.044 174.772 174.700 0.047 0.000 0.993 588 T CA -0.242 61.973 62.100 0.191 0.000 0.966 588 T CB 0.745 69.858 68.868 0.408 0.000 1.047 588 T HN 0.301 nan 8.240 nan 0.000 0.527 589 Y N -0.462 119.884 120.300 0.077 0.000 2.374 589 Y HA 0.532 5.078 4.550 -0.006 0.000 0.322 589 Y C 1.477 177.411 175.900 0.057 0.000 1.275 589 Y CA -0.277 57.767 58.100 -0.092 0.000 1.307 589 Y CB 0.525 38.677 38.460 -0.514 0.000 1.282 589 Y HN 1.050 nan 8.280 nan 0.000 0.509 590 G N 0.112 109.054 108.800 0.238 0.000 2.484 590 G HA2 0.245 4.202 3.960 -0.006 0.000 0.235 590 G HA3 0.245 4.202 3.960 -0.006 0.000 0.235 590 G C 0.742 175.820 174.900 0.296 0.000 1.282 590 G CA 0.104 45.338 45.100 0.222 0.000 0.857 590 G HN 0.924 nan 8.290 nan 0.000 0.571 591 A N 1.084 124.076 122.820 0.288 0.000 2.015 591 A HA -0.042 4.275 4.320 -0.006 0.000 0.219 591 A C 2.214 179.951 177.584 0.255 0.000 1.163 591 A CA 1.806 54.037 52.037 0.323 0.000 0.646 591 A CB -0.182 18.916 19.000 0.164 0.000 0.806 591 A HN 0.765 nan 8.150 nan 0.000 0.448 592 E N -0.324 119.982 120.200 0.177 0.000 2.112 592 E HA -0.115 4.231 4.350 -0.006 0.000 0.190 592 E C 1.494 178.175 176.600 0.134 0.000 0.979 592 E CA 1.693 58.170 56.400 0.129 0.000 0.814 592 E CB -1.364 28.392 29.700 0.093 0.000 0.762 592 E HN 0.377 nan 8.360 nan 0.000 0.460 593 T N 0.597 115.236 114.554 0.141 0.000 3.007 593 T HA -0.057 4.290 4.350 -0.006 0.000 0.270 593 T C 1.392 176.112 174.700 0.034 0.000 1.107 593 T CA 0.793 62.961 62.100 0.112 0.000 1.118 593 T CB -0.447 68.478 68.868 0.095 0.000 0.889 593 T HN 0.216 nan 8.240 nan 0.000 0.506 594 Y N 1.283 121.625 120.300 0.070 0.000 2.274 594 Y HA -0.141 4.406 4.550 -0.005 0.000 0.290 594 Y C 2.918 178.834 175.900 0.025 0.000 1.145 594 Y CA 1.044 59.166 58.100 0.036 0.000 1.203 594 Y CB -0.046 38.456 38.460 0.070 0.000 0.984 594 Y HN 0.172 nan 8.280 nan 0.000 0.533 595 S N -0.989 114.814 115.700 0.171 0.000 2.387 595 S HA -0.165 4.302 4.470 -0.006 0.000 0.221 595 S C 1.921 176.521 174.600 -0.000 0.000 1.041 595 S CA 0.500 58.749 58.200 0.082 0.000 0.959 595 S CB -0.217 63.022 63.200 0.064 0.000 0.843 595 S HN 0.438 nan 8.310 nan 0.000 0.488 596 Q N -0.382 119.399 119.800 -0.030 0.000 2.217 596 Q HA -0.185 4.152 4.340 -0.006 0.000 0.209 596 Q C 0.456 176.213 176.000 -0.404 0.000 0.988 596 Q CA 1.625 57.307 55.803 -0.201 0.000 0.878 596 Q CB -0.059 28.557 28.738 -0.203 0.000 0.909 596 Q HN 0.661 nan 8.270 nan 0.000 0.424 597 Y N -0.466 119.742 120.300 -0.153 0.000 2.557 597 Y HA 0.237 4.783 4.550 -0.006 0.000 0.247 597 Y C -0.147 175.595 175.900 -0.263 0.000 1.164 597 Y CA -0.544 57.408 58.100 -0.246 0.000 1.218 597 Y CB 0.726 39.013 38.460 -0.289 0.000 1.210 597 Y HN 0.062 nan 8.280 nan 0.000 0.529 598 N N 1.406 120.090 118.700 -0.028 0.000 2.705 598 N HA -0.201 4.535 4.740 -0.006 0.000 0.255 598 N C -0.932 174.641 175.510 0.105 0.000 1.008 598 N CA 0.727 53.808 53.050 0.052 0.000 0.742 598 N CB -1.232 37.303 38.487 0.080 0.000 0.906 598 N HN 0.391 nan 8.380 nan 0.000 0.541 599 L N 1.041 122.325 121.223 0.102 0.000 2.349 599 L HA 0.362 4.699 4.340 -0.006 0.000 0.275 599 L C -1.244 175.774 176.870 0.247 0.000 1.115 599 L CA -1.424 53.484 54.840 0.114 0.000 0.820 599 L CB 0.419 42.439 42.059 -0.064 0.000 1.135 599 L HN -0.032 nan 8.230 nan 0.000 0.445 600 P HA 0.021 nan 4.420 nan 0.000 0.271 600 P C -0.338 177.097 177.300 0.226 0.000 1.233 600 P CA -0.335 62.877 63.100 0.185 0.000 0.789 600 P CB 0.859 32.652 31.700 0.155 0.000 0.951 601 D N 0.194 120.660 120.400 0.109 0.000 2.123 601 D HA -0.137 4.500 4.640 -0.006 0.000 0.196 601 D C 1.025 177.398 176.300 0.123 0.000 0.992 601 D CA 1.473 55.483 54.000 0.017 0.000 0.833 601 D CB -0.602 40.168 40.800 -0.050 0.000 0.954 601 D HN 0.504 nan 8.370 nan 0.000 0.455 602 N N 0.455 119.263 118.700 0.180 0.000 2.597 602 N HA 0.216 4.953 4.740 -0.006 0.000 0.269 602 N C -0.796 174.945 175.510 0.385 0.000 1.204 602 N CA -0.223 52.999 53.050 0.288 0.000 0.947 602 N CB 0.025 38.657 38.487 0.242 0.000 1.258 602 N HN -0.083 nan 8.380 nan 0.000 0.508 603 A N -0.060 123.040 122.820 0.466 0.000 2.260 603 A HA 0.793 5.110 4.320 -0.006 0.000 0.314 603 A C -0.178 177.741 177.584 0.558 0.000 1.257 603 A CA -0.684 51.631 52.037 0.463 0.000 0.871 603 A CB 0.699 19.925 19.000 0.377 0.000 1.166 603 A HN 0.493 nan 8.150 nan 0.000 0.522 604 A N 2.192 125.297 122.820 0.476 0.000 2.355 604 A HA 0.666 4.982 4.320 -0.006 0.000 0.324 604 A C 0.697 178.446 177.584 0.274 0.000 1.117 604 A CA -0.480 51.751 52.037 0.323 0.000 0.785 604 A CB 1.255 20.378 19.000 0.205 0.000 1.254 604 A HN 0.923 nan 8.150 nan 0.000 0.453 605 K N 0.168 120.443 120.400 -0.209 0.000 2.168 605 K HA 0.082 4.398 4.320 -0.006 0.000 0.201 605 K C -0.822 175.823 176.600 0.076 0.000 1.049 605 K CA 1.216 57.300 56.287 -0.338 0.000 0.974 605 K CB 0.177 32.073 32.500 -1.006 0.000 0.792 605 K HN 0.833 nan 8.250 nan 0.000 0.463 606 D N 0.755 121.167 120.400 0.020 0.000 2.646 606 D HA 0.244 4.880 4.640 -0.006 0.000 0.245 606 D C -1.437 174.720 176.300 -0.238 0.000 1.099 606 D CA -0.751 53.222 54.000 -0.045 0.000 0.849 606 D CB 2.433 43.449 40.800 0.360 0.000 1.448 606 D HN 0.004 nan 8.370 nan 0.000 0.489 607 V N -1.222 118.275 119.914 -0.695 0.000 2.588 607 V HA 0.793 4.909 4.120 -0.006 0.000 0.304 607 V C -1.385 174.377 176.094 -0.553 0.000 1.042 607 V CA -0.813 61.132 62.300 -0.592 0.000 0.877 607 V CB 1.147 32.410 31.823 -0.933 0.000 0.996 607 V HN 0.552 nan 8.190 nan 0.000 0.425 608 W N 3.428 124.554 121.300 -0.290 0.000 2.864 608 W HA 0.841 5.497 4.660 -0.006 0.000 0.343 608 W C -0.534 175.833 176.519 -0.253 0.000 1.109 608 W CA -0.710 56.526 57.345 -0.183 0.000 1.192 608 W CB 2.028 31.470 29.460 -0.031 0.000 1.426 608 W HN 0.710 nan 8.180 nan 0.000 0.529 609 I N 3.074 123.642 120.570 -0.003 0.000 2.533 609 I HA 0.392 4.558 4.170 -0.006 0.000 0.290 609 I C -1.242 174.768 176.117 -0.179 0.000 1.056 609 I CA -0.818 60.370 61.300 -0.187 0.000 1.057 609 I CB 1.281 39.058 38.000 -0.372 0.000 1.240 609 I HN 0.454 nan 8.210 nan 0.000 0.423 610 N N 6.330 124.820 118.700 -0.350 0.000 2.569 610 N HA 0.406 5.143 4.740 -0.006 0.000 0.254 610 N C -0.538 174.675 175.510 -0.494 0.000 1.004 610 N CA -0.408 52.374 53.050 -0.445 0.000 0.904 610 N CB 2.174 40.113 38.487 -0.913 0.000 1.165 610 N HN 0.710 nan 8.380 nan 0.000 0.513 611 G N 1.185 109.841 108.800 -0.239 0.000 2.454 611 G HA2 0.777 4.733 3.960 -0.006 0.000 0.329 611 G HA3 0.777 4.733 3.960 -0.006 0.000 0.329 611 G C -1.052 174.019 174.900 0.285 0.000 1.177 611 G CA -0.596 44.442 45.100 -0.104 0.000 0.951 611 G HN 0.425 nan 8.290 nan 0.000 0.485 612 F N -0.425 119.708 119.950 0.305 0.000 2.604 612 F HA 0.715 5.239 4.527 -0.006 0.000 0.316 612 F C -0.053 176.021 175.800 0.458 0.000 1.136 612 F CA -1.172 57.025 58.000 0.328 0.000 0.989 612 F CB 1.376 40.525 39.000 0.249 0.000 1.258 612 F HN 0.671 nan 8.300 nan 0.000 0.451 613 T N -0.832 114.049 114.554 0.545 0.000 2.937 613 T HA 0.542 4.889 4.350 -0.006 0.000 0.283 613 T C -2.374 172.634 174.700 0.513 0.000 1.012 613 T CA -2.411 59.956 62.100 0.445 0.000 0.997 613 T CB 1.959 70.925 68.868 0.163 0.000 1.136 613 T HN 0.322 nan 8.240 nan 0.000 0.551 614 P HA -0.108 nan 4.420 nan 0.000 0.218 614 P C 1.424 178.793 177.300 0.116 0.000 1.146 614 P CA 1.104 64.335 63.100 0.219 0.000 0.813 614 P CB 0.165 31.844 31.700 -0.035 0.000 0.778 615 Q N -1.742 118.055 119.800 -0.004 0.000 2.141 615 Q HA -0.005 4.332 4.340 -0.006 0.000 0.194 615 Q C 0.014 175.897 176.000 -0.195 0.000 0.975 615 Q CA 0.679 56.350 55.803 -0.219 0.000 0.834 615 Q CB 0.017 28.465 28.738 -0.484 0.000 0.916 615 Q HN 0.175 nan 8.270 nan 0.000 0.484 616 Y N 0.237 120.609 120.300 0.119 0.000 2.446 616 Y HA 0.421 4.967 4.550 -0.006 0.000 0.338 616 Y C -0.639 175.379 175.900 0.197 0.000 1.055 616 Y CA -1.292 56.877 58.100 0.114 0.000 1.101 616 Y CB 2.341 40.840 38.460 0.064 0.000 1.221 616 Y HN -0.092 nan 8.280 nan 0.000 0.460 617 T N 4.446 119.218 114.554 0.363 0.000 2.797 617 T HA 0.498 4.844 4.350 -0.006 0.000 0.279 617 T C -0.837 174.021 174.700 0.264 0.000 0.991 617 T CA -0.686 61.625 62.100 0.351 0.000 0.979 617 T CB 0.935 69.985 68.868 0.304 0.000 0.943 617 T HN 0.569 nan 8.240 nan 0.000 0.444 618 M N 2.808 122.580 119.600 0.286 0.000 2.326 618 M HA 0.624 5.101 4.480 -0.006 0.000 0.306 618 M C -1.115 175.317 176.300 0.220 0.000 1.054 618 M CA -0.453 54.980 55.300 0.222 0.000 0.922 618 M CB 1.718 34.448 32.600 0.217 0.000 1.632 618 M HN 0.559 nan 8.290 nan 0.000 0.436 619 S N 3.808 119.615 115.700 0.179 0.000 2.561 619 S HA 0.782 5.248 4.470 -0.006 0.000 0.303 619 S C -1.561 173.154 174.600 0.191 0.000 1.110 619 S CA -0.557 57.764 58.200 0.200 0.000 1.034 619 S CB 1.382 64.748 63.200 0.275 0.000 1.010 619 S HN 0.587 nan 8.310 nan 0.000 0.482 620 V N 5.636 125.643 119.914 0.155 0.000 2.487 620 V HA 0.593 4.710 4.120 -0.006 0.000 0.298 620 V C -0.628 175.415 176.094 -0.084 0.000 1.028 620 V CA -0.755 61.563 62.300 0.030 0.000 0.860 620 V CB 1.393 33.181 31.823 -0.058 0.000 0.991 620 V HN 0.930 nan 8.190 nan 0.000 0.427 621 W N 6.591 127.579 121.300 -0.521 0.000 2.689 621 W HA 0.839 5.496 4.660 -0.006 0.000 0.340 621 W C -1.026 175.071 176.519 -0.704 0.000 1.060 621 W CA -0.825 55.886 57.345 -1.055 0.000 1.218 621 W CB 1.838 30.245 29.460 -1.756 0.000 1.410 621 W HN 0.450 nan 8.180 nan 0.000 0.528 622 M N 5.018 123.403 119.600 -2.024 0.000 2.433 622 M HA 0.616 5.092 4.480 -0.006 0.000 0.290 622 M C -0.172 174.910 176.300 -2.031 0.000 1.173 622 M CA -0.589 53.606 55.300 -1.841 0.000 0.905 622 M CB 2.509 34.585 32.600 -0.873 0.000 1.692 622 M HN 0.716 nan 8.290 nan 0.000 0.462 623 G N 1.326 109.201 108.800 -1.542 0.000 2.663 623 G HA2 0.791 4.747 3.960 -0.006 0.000 0.299 623 G HA3 0.791 4.747 3.960 -0.006 0.000 0.299 623 G C -2.250 172.350 174.900 -0.500 0.000 1.372 623 G CA -0.554 44.194 45.100 -0.586 0.000 0.781 623 G HN 0.497 nan 8.290 nan 0.000 0.491 624 F N 0.404 120.381 119.950 0.044 0.000 2.508 624 F HA 0.400 4.924 4.527 -0.006 0.000 0.325 624 F C 1.735 177.589 175.800 0.090 0.000 1.090 624 F CA -0.128 57.880 58.000 0.014 0.000 0.945 624 F CB 2.637 41.594 39.000 -0.073 0.000 1.156 624 F HN 0.512 nan 8.300 nan 0.000 0.463 625 S N 0.361 116.221 115.700 0.266 0.000 2.419 625 S HA -0.045 4.422 4.470 -0.006 0.000 0.233 625 S C 0.509 175.199 174.600 0.149 0.000 1.016 625 S CA 0.964 59.279 58.200 0.191 0.000 0.974 625 S CB -0.060 63.226 63.200 0.144 0.000 0.786 625 S HN 0.417 nan 8.310 nan 0.000 0.492 626 K N 1.201 121.679 120.400 0.129 0.000 2.553 626 K HA 0.389 4.706 4.320 -0.006 0.000 0.250 626 K C -1.472 175.114 176.600 -0.023 0.000 0.953 626 K CA -1.048 55.269 56.287 0.050 0.000 0.800 626 K CB 1.965 34.481 32.500 0.027 0.000 1.243 626 K HN 0.050 nan 8.250 nan 0.000 0.435 627 V N 5.050 124.897 119.914 -0.111 0.000 2.450 627 V HA 0.233 4.349 4.120 -0.006 0.000 0.281 627 V C -0.165 175.646 176.094 -0.472 0.000 1.019 627 V CA 0.597 62.698 62.300 -0.331 0.000 1.062 627 V CB -0.105 31.393 31.823 -0.541 0.000 0.979 627 V HN 0.685 nan 8.190 nan 0.000 0.477 628 K N 4.016 124.210 120.400 -0.344 0.000 2.267 628 K HA 0.464 4.781 4.320 -0.006 0.000 0.236 628 K C -0.554 175.953 176.600 -0.155 0.000 1.030 628 K CA -0.894 55.277 56.287 -0.194 0.000 0.930 628 K CB 1.096 33.509 32.500 -0.144 0.000 1.182 628 K HN 0.746 nan 8.250 nan 0.000 0.474 629 Q N 0.222 119.976 119.800 -0.077 0.000 2.327 629 Q HA 0.070 4.406 4.340 -0.006 0.000 0.254 629 Q C -1.019 174.824 176.000 -0.262 0.000 0.952 629 Q CA 0.744 56.378 55.803 -0.282 0.000 0.884 629 Q CB 0.182 28.584 28.738 -0.561 0.000 1.224 629 Q HN 0.601 nan 8.270 nan 0.000 0.422 630 Y N 1.308 121.616 120.300 0.013 0.000 4.907 630 Y HA -0.325 4.222 4.550 -0.005 0.000 0.246 630 Y C 1.028 176.912 175.900 -0.026 0.000 0.968 630 Y CA 0.541 58.639 58.100 -0.002 0.000 1.961 630 Y CB -1.745 36.714 38.460 -0.002 0.000 1.487 630 Y HN 0.928 nan 8.280 nan 0.000 0.575 631 G N 0.073 108.875 108.800 0.004 0.000 2.144 631 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.218 631 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.218 631 G C 0.525 175.354 174.900 -0.118 0.000 0.988 631 G CA 0.557 45.628 45.100 -0.048 0.000 0.659 631 G HN 0.609 nan 8.290 nan 0.000 0.522 632 E N -0.116 120.012 120.200 -0.121 0.000 2.153 632 E HA -0.097 4.249 4.350 -0.006 0.000 0.194 632 E C 0.980 177.324 176.600 -0.427 0.000 0.988 632 E CA 1.132 57.426 56.400 -0.175 0.000 0.811 632 E CB -0.053 29.591 29.700 -0.093 0.000 0.746 632 E HN 0.364 nan 8.360 nan 0.000 0.466 633 N N 0.394 118.770 118.700 -0.540 0.000 2.610 633 N HA 0.205 4.942 4.740 -0.006 0.000 0.309 633 N C -1.729 173.197 175.510 -0.974 0.000 1.536 633 N CA -0.069 52.337 53.050 -1.072 0.000 0.954 633 N CB 1.412 39.544 38.487 -0.592 0.000 1.310 633 N HN -0.096 nan 8.380 nan 0.000 0.502 634 S N -0.517 114.760 115.700 -0.706 0.000 2.651 634 S HA 0.536 5.002 4.470 -0.006 0.000 0.279 634 S C -0.943 173.622 174.600 -0.058 0.000 1.148 634 S CA -0.617 57.530 58.200 -0.088 0.000 0.837 634 S CB 1.220 64.514 63.200 0.157 0.000 1.138 634 S HN 0.088 nan 8.310 nan 0.000 0.478 635 F N 1.474 121.631 119.950 0.345 0.000 2.411 635 F HA 0.492 5.015 4.527 -0.006 0.000 0.355 635 F C -0.068 175.818 175.800 0.143 0.000 1.117 635 F CA -0.735 57.382 58.000 0.196 0.000 1.139 635 F CB 0.781 39.816 39.000 0.058 0.000 1.120 635 F HN 0.087 nan 8.300 nan 0.000 0.493 636 V N 3.362 123.415 119.914 0.232 0.000 2.313 636 V HA 0.805 4.921 4.120 -0.006 0.000 0.278 636 V C 0.317 176.514 176.094 0.173 0.000 1.017 636 V CA -0.743 61.679 62.300 0.204 0.000 0.823 636 V CB 0.545 32.458 31.823 0.151 0.000 1.010 636 V HN 1.099 nan 8.190 nan 0.000 0.443 637 G N 3.085 112.015 108.800 0.217 0.000 2.733 637 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.686 637 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.686 637 G C 0.243 175.239 174.900 0.159 0.000 1.373 637 G CA 0.452 45.681 45.100 0.214 0.000 0.838 637 G HN 1.204 nan 8.290 nan 0.000 0.588 638 H N 0.984 120.119 119.070 0.109 0.000 2.325 638 H HA -0.183 4.370 4.556 -0.006 0.000 0.293 638 H C 2.938 178.261 175.328 -0.009 0.000 1.106 638 H CA 3.673 59.744 56.048 0.037 0.000 1.247 638 H CB -0.115 29.688 29.762 0.068 0.000 1.359 638 H HN 1.163 nan 8.280 nan 0.000 0.488 639 S N -0.626 115.107 115.700 0.054 0.000 2.381 639 S HA -0.328 4.139 4.470 -0.006 0.000 0.230 639 S C 2.106 176.587 174.600 -0.199 0.000 1.052 639 S CA 2.202 60.406 58.200 0.007 0.000 1.068 639 S CB -0.291 62.973 63.200 0.106 0.000 0.918 639 S HN 0.762 nan 8.310 nan 0.000 0.448 640 Q N -0.392 119.254 119.800 -0.257 0.000 2.204 640 Q HA 0.103 4.440 4.340 -0.006 0.000 0.198 640 Q C 2.337 177.956 176.000 -0.635 0.000 0.946 640 Q CA 0.834 56.272 55.803 -0.608 0.000 0.859 640 Q CB -0.043 28.609 28.738 -0.143 0.000 0.946 640 Q HN 0.712 nan 8.270 nan 0.000 0.474 641 Q N 0.489 120.092 119.800 -0.328 0.000 2.488 641 Q HA -0.109 4.228 4.340 -0.006 0.000 0.211 641 Q C 1.161 176.846 176.000 -0.525 0.000 0.967 641 Q CA 0.535 56.093 55.803 -0.408 0.000 0.926 641 Q CB 0.150 28.725 28.738 -0.271 0.000 0.992 641 Q HN 0.312 nan 8.270 nan 0.000 0.506 642 E N -0.193 119.665 120.200 -0.571 0.000 2.481 642 E HA -0.083 4.263 4.350 -0.006 0.000 0.195 642 E C 0.788 177.098 176.600 -0.482 0.000 1.047 642 E CA -0.001 56.044 56.400 -0.592 0.000 0.867 642 E CB 0.168 29.493 29.700 -0.625 0.000 0.858 642 E HN 0.526 nan 8.360 nan 0.000 0.513 643 Y N 0.811 120.950 120.300 -0.268 0.000 2.081 643 Y HA -0.179 4.368 4.550 -0.006 0.000 0.280 643 Y C -0.414 175.245 175.900 -0.402 0.000 1.163 643 Y CA 0.816 58.844 58.100 -0.120 0.000 1.135 643 Y CB -1.057 37.401 38.460 -0.002 0.000 0.970 643 Y HN 0.244 nan 8.280 nan 0.000 0.498 644 P HA -0.185 nan 4.420 nan 0.000 0.221 644 P C 0.552 177.591 177.300 -0.434 0.000 1.145 644 P CA 1.600 64.438 63.100 -0.437 0.000 0.795 644 P CB -0.127 31.318 31.700 -0.425 0.000 0.775 645 Q N -1.406 118.071 119.800 -0.538 0.000 2.224 645 Q HA -0.077 4.260 4.340 -0.006 0.000 0.203 645 Q C 2.016 177.619 176.000 -0.663 0.000 0.970 645 Q CA 1.038 56.466 55.803 -0.625 0.000 0.865 645 Q CB -0.550 27.628 28.738 -0.932 0.000 0.922 645 Q HN 0.328 nan 8.270 nan 0.000 0.445 646 F N 0.169 119.818 119.950 -0.502 0.000 2.206 646 F HA -0.181 4.343 4.527 -0.006 0.000 0.298 646 F C 2.075 177.642 175.800 -0.388 0.000 1.090 646 F CA 0.358 58.170 58.000 -0.313 0.000 1.323 646 F CB -0.087 38.846 39.000 -0.111 0.000 1.028 646 F HN 0.104 nan 8.300 nan 0.000 0.492 647 L N -0.465 120.377 121.223 -0.634 0.000 2.027 647 L HA -0.230 4.107 4.340 -0.006 0.000 0.206 647 L C 2.255 179.021 176.870 -0.173 0.000 1.074 647 L CA 1.752 56.254 54.840 -0.562 0.000 0.745 647 L CB -1.198 40.431 42.059 -0.718 0.000 0.898 647 L HN 0.235 nan 8.230 nan 0.000 0.433 648 Y N 0.626 120.776 120.300 -0.250 0.000 2.097 648 Y HA -0.309 4.237 4.550 -0.006 0.000 0.282 648 Y C 2.681 178.531 175.900 -0.084 0.000 1.152 648 Y CA 2.453 60.470 58.100 -0.139 0.000 1.136 648 Y CB -0.389 37.995 38.460 -0.128 0.000 0.975 648 Y HN 0.470 nan 8.280 nan 0.000 0.498 649 E N -0.159 120.035 120.200 -0.011 0.000 2.058 649 E HA -0.267 4.079 4.350 -0.006 0.000 0.194 649 E C 1.906 178.452 176.600 -0.089 0.000 0.997 649 E CA 1.489 57.858 56.400 -0.052 0.000 0.801 649 E CB -0.226 29.559 29.700 0.142 0.000 0.746 649 E HN 0.522 nan 8.360 nan 0.000 0.450 650 N N 0.330 119.027 118.700 -0.006 0.000 2.018 650 N HA -0.175 4.561 4.740 -0.006 0.000 0.196 650 N C 1.956 177.431 175.510 -0.059 0.000 1.043 650 N CA 1.608 54.664 53.050 0.010 0.000 0.856 650 N CB -0.642 37.902 38.487 0.094 0.000 1.042 650 N HN 0.074 nan 8.380 nan 0.000 0.423 651 V N 1.441 121.294 119.914 -0.101 0.000 2.283 651 V HA -0.148 3.969 4.120 -0.006 0.000 0.243 651 V C 2.379 178.362 176.094 -0.184 0.000 1.039 651 V CA 1.184 63.409 62.300 -0.126 0.000 1.016 651 V CB -0.402 31.346 31.823 -0.125 0.000 0.650 651 V HN 0.242 nan 8.190 nan 0.000 0.449 652 M N 0.088 119.498 119.600 -0.317 0.000 2.195 652 M HA -0.164 4.313 4.480 -0.006 0.000 0.260 652 M C 2.441 178.625 176.300 -0.194 0.000 1.066 652 M CA 2.056 57.155 55.300 -0.334 0.000 1.089 652 M CB -1.563 30.623 32.600 -0.689 0.000 1.377 652 M HN 0.515 nan 8.290 nan 0.000 0.411 653 S N 0.111 115.709 115.700 -0.169 0.000 2.371 653 S HA -0.078 4.388 4.470 -0.006 0.000 0.224 653 S C 1.891 176.453 174.600 -0.064 0.000 1.029 653 S CA 0.917 59.055 58.200 -0.104 0.000 0.978 653 S CB 0.125 63.275 63.200 -0.082 0.000 0.833 653 S HN 0.472 nan 8.310 nan 0.000 0.466 654 K N 0.836 121.199 120.400 -0.061 0.000 2.097 654 K HA 0.039 4.356 4.320 -0.006 0.000 0.205 654 K C 2.117 178.703 176.600 -0.023 0.000 1.050 654 K CA 1.669 57.933 56.287 -0.039 0.000 0.938 654 K CB -0.301 32.175 32.500 -0.040 0.000 0.718 654 K HN 0.705 nan 8.250 nan 0.000 0.442 655 I N -2.871 117.683 120.570 -0.026 0.000 3.265 655 I HA 0.096 4.263 4.170 -0.006 0.000 0.282 655 I C 0.649 176.860 176.117 0.157 0.000 1.207 655 I CA -0.141 61.176 61.300 0.029 0.000 1.449 655 I CB 0.364 38.317 38.000 -0.079 0.000 1.121 655 I HN -0.242 nan 8.210 nan 0.000 0.442 656 S N 2.137 117.902 115.700 0.108 0.000 2.564 656 S HA 0.241 4.707 4.470 -0.006 0.000 0.278 656 S C 0.415 175.037 174.600 0.036 0.000 1.333 656 S CA -0.219 58.048 58.200 0.111 0.000 1.048 656 S CB 0.499 63.722 63.200 0.038 0.000 0.900 656 S HN 0.624 nan 8.310 nan 0.000 0.505 657 S N 3.520 119.221 115.700 0.003 0.000 2.525 657 S HA 0.469 4.936 4.470 -0.006 0.000 0.278 657 S C -0.333 174.245 174.600 -0.036 0.000 1.234 657 S CA -0.898 57.291 58.200 -0.019 0.000 1.058 657 S CB 0.786 63.966 63.200 -0.033 0.000 0.983 657 S HN 0.528 nan 8.310 nan 0.000 0.495 658 R N 1.918 122.399 120.500 -0.032 0.000 3.657 658 R HA 0.253 4.590 4.340 -0.006 0.000 0.220 658 R C -0.059 176.219 176.300 -0.035 0.000 1.548 658 R CA -0.116 55.962 56.100 -0.037 0.000 1.465 658 R CB -0.319 29.961 30.300 -0.032 0.000 1.330 658 R HN 0.879 nan 8.270 nan 0.000 0.707 659 D N -1.033 119.342 120.400 -0.042 0.000 2.398 659 D HA 0.124 4.760 4.640 -0.006 0.000 0.210 659 D C 1.078 177.354 176.300 -0.040 0.000 1.094 659 D CA 0.268 54.245 54.000 -0.037 0.000 0.839 659 D CB 0.489 41.266 40.800 -0.038 0.000 0.963 659 D HN 0.244 nan 8.370 nan 0.000 0.506 660 G N 0.634 109.403 108.800 -0.051 0.000 2.143 660 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.248 660 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.248 660 G C 0.003 174.864 174.900 -0.066 0.000 0.991 660 G CA 0.224 45.291 45.100 -0.054 0.000 0.689 660 G HN 0.618 nan 8.290 nan 0.000 0.522 661 E N 0.325 120.478 120.200 -0.078 0.000 2.437 661 E HA 0.341 4.688 4.350 -0.006 0.000 0.263 661 E C -0.297 176.209 176.600 -0.156 0.000 1.030 661 E CA 0.038 56.384 56.400 -0.090 0.000 0.934 661 E CB 0.427 30.076 29.700 -0.084 0.000 0.943 661 E HN 0.211 nan 8.360 nan 0.000 0.444 662 D N 1.930 122.246 120.400 -0.141 0.000 2.493 662 D HA 0.240 4.877 4.640 -0.006 0.000 0.239 662 D C -1.035 175.171 176.300 -0.157 0.000 1.049 662 D CA -0.683 53.172 54.000 -0.242 0.000 1.008 662 D CB 0.705 41.457 40.800 -0.080 0.000 1.398 662 D HN 0.236 nan 8.370 nan 0.000 0.513 663 F N 1.263 121.320 119.950 0.177 0.000 2.538 663 F HA 0.145 4.669 4.527 -0.006 0.000 0.371 663 F C 1.234 177.182 175.800 0.247 0.000 1.087 663 F CA -0.352 57.779 58.000 0.218 0.000 1.250 663 F CB 0.118 39.276 39.000 0.263 0.000 1.110 663 F HN -0.055 nan 8.300 nan 0.000 0.570 664 K N 3.332 123.934 120.400 0.337 0.000 2.368 664 K HA 0.264 4.581 4.320 -0.006 0.000 0.282 664 K C -0.123 176.534 176.600 0.096 0.000 1.035 664 K CA -0.651 55.744 56.287 0.181 0.000 0.973 664 K CB 1.097 33.660 32.500 0.106 0.000 0.957 664 K HN 0.654 nan 8.250 nan 0.000 0.474 665 R N 4.280 124.714 120.500 -0.110 0.000 2.216 665 R HA 0.180 4.517 4.340 -0.006 0.000 0.332 665 R C -1.971 174.131 176.300 -0.330 0.000 1.056 665 R CA -1.540 54.206 56.100 -0.590 0.000 0.901 665 R CB 0.600 30.590 30.300 -0.517 0.000 1.039 665 R HN 0.606 nan 8.270 nan 0.000 0.456 666 P HA 0.036 nan 4.420 nan 0.000 0.272 666 P C -0.283 176.961 177.300 -0.093 0.000 1.240 666 P CA -0.281 62.759 63.100 -0.100 0.000 0.791 666 P CB 1.019 32.720 31.700 0.001 0.000 0.978 667 S N -1.386 114.294 115.700 -0.033 0.000 2.701 667 S HA -0.018 4.449 4.470 -0.006 0.000 0.220 667 S C 1.226 175.822 174.600 -0.007 0.000 0.954 667 S CA 0.291 58.477 58.200 -0.024 0.000 0.936 667 S CB -0.938 62.255 63.200 -0.010 0.000 0.777 667 S HN 0.563 nan 8.310 nan 0.000 0.518 668 S N 0.520 116.229 115.700 0.015 0.000 2.540 668 S HA 0.299 4.766 4.470 -0.006 0.000 0.218 668 S C 0.459 175.065 174.600 0.009 0.000 0.977 668 S CA -0.120 58.096 58.200 0.025 0.000 0.918 668 S CB -0.345 62.923 63.200 0.112 0.000 0.806 668 S HN 0.514 nan 8.310 nan 0.000 0.496 669 V N -0.934 118.997 119.914 0.027 0.000 2.547 669 V HA 0.839 4.955 4.120 -0.006 0.000 0.299 669 V C -0.338 175.776 176.094 0.035 0.000 1.040 669 V CA -0.658 61.679 62.300 0.062 0.000 0.913 669 V CB 1.564 33.481 31.823 0.157 0.000 0.992 669 V HN 0.139 nan 8.190 nan 0.000 0.449 670 S N 2.283 118.011 115.700 0.048 0.000 2.561 670 S HA 0.910 5.377 4.470 -0.006 0.000 0.303 670 S C 0.078 174.709 174.600 0.053 0.000 1.110 670 S CA 0.565 58.785 58.200 0.034 0.000 1.034 670 S CB 0.762 63.970 63.200 0.013 0.000 1.010 670 S HN 2.404 nan 8.310 nan 0.000 0.482 671 G N 2.427 111.258 108.800 0.052 0.000 2.483 671 G HA2 0.122 4.079 3.960 -0.006 0.000 0.521 671 G HA3 0.122 4.079 3.960 -0.006 0.000 0.521 671 G C -0.819 174.122 174.900 0.068 0.000 1.278 671 G CA -0.333 44.795 45.100 0.047 0.000 0.965 671 G HN 0.928 nan 8.290 nan 0.000 0.504 672 S N -0.967 114.756 115.700 0.038 0.000 2.549 672 S HA 0.638 5.105 4.470 -0.006 0.000 0.280 672 S C 0.271 174.854 174.600 -0.029 0.000 1.109 672 S CA -0.733 57.487 58.200 0.034 0.000 0.905 672 S CB 1.053 64.270 63.200 0.027 0.000 1.081 672 S HN 0.785 nan 8.310 nan 0.000 0.477 673 I N 4.551 125.083 120.570 -0.063 0.000 2.775 673 I HA 0.102 4.269 4.170 -0.006 0.000 0.290 673 I C -1.113 174.857 176.117 -0.246 0.000 1.203 673 I CA -1.106 60.071 61.300 -0.205 0.000 1.433 673 I CB 0.480 38.342 38.000 -0.230 0.000 1.354 673 I HN 0.553 nan 8.210 nan 0.000 0.579 674 P HA 0.118 nan 4.420 nan 0.000 0.253 674 P C -0.086 177.063 177.300 -0.251 0.000 1.459 674 P CA 0.081 62.841 63.100 -0.567 0.000 0.908 674 P CB 0.337 31.656 31.700 -0.634 0.000 1.470 675 S N 0.516 116.131 115.700 -0.141 0.000 2.256 675 S HA 0.357 4.824 4.470 -0.006 0.000 0.210 675 S C 0.319 174.911 174.600 -0.014 0.000 1.329 675 S CA -0.431 57.733 58.200 -0.061 0.000 1.267 675 S CB -0.149 63.021 63.200 -0.049 0.000 1.086 675 S HN 0.124 nan 8.310 nan 0.000 0.468 676 I N 3.413 123.988 120.570 0.008 0.000 2.353 676 I HA 0.380 4.547 4.170 -0.006 0.000 0.293 676 I C -0.044 176.124 176.117 0.085 0.000 0.992 676 I CA -0.629 60.711 61.300 0.066 0.000 1.268 676 I CB 1.286 39.351 38.000 0.108 0.000 1.387 676 I HN 0.390 nan 8.210 nan 0.000 0.478 677 N N 4.495 123.244 118.700 0.080 0.000 2.577 677 N HA 0.574 5.311 4.740 -0.006 0.000 0.285 677 N C -1.178 174.361 175.510 0.048 0.000 1.309 677 N CA -0.886 52.207 53.050 0.073 0.000 0.798 677 N CB 1.248 39.761 38.487 0.044 0.000 1.463 677 N HN 0.159 nan 8.380 nan 0.000 0.518 678 V N 0.487 120.398 119.914 -0.004 0.000 2.461 678 V HA 0.304 4.421 4.120 -0.006 0.000 0.275 678 V C 0.297 176.329 176.094 -0.104 0.000 1.047 678 V CA -0.867 61.353 62.300 -0.133 0.000 0.955 678 V CB 0.610 32.236 31.823 -0.329 0.000 0.988 678 V HN 0.737 nan 8.190 nan 0.000 0.471 679 S N 3.637 119.280 115.700 -0.094 0.000 2.558 679 S HA 0.308 4.775 4.470 -0.006 0.000 0.293 679 S C 1.364 175.926 174.600 -0.063 0.000 1.292 679 S CA 0.669 58.835 58.200 -0.057 0.000 1.063 679 S CB 0.344 63.518 63.200 -0.043 0.000 0.831 679 S HN 1.787 nan 8.310 nan 0.000 0.499 680 G N 2.063 110.841 108.800 -0.037 0.000 2.283 680 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.280 680 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.280 680 G C 0.184 175.065 174.900 -0.032 0.000 1.029 680 G CA 0.425 45.507 45.100 -0.030 0.000 0.840 680 G HN 0.909 nan 8.290 nan 0.000 0.505 681 S N -0.716 114.965 115.700 -0.031 0.000 2.640 681 S HA 0.274 4.740 4.470 -0.006 0.000 0.163 681 S C 0.407 175.010 174.600 0.006 0.000 0.936 681 S CA -0.185 58.005 58.200 -0.017 0.000 1.081 681 S CB -0.031 63.145 63.200 -0.039 0.000 1.720 681 S HN 0.603 nan 8.310 nan 0.000 0.488 682 Q N 0.934 120.738 119.800 0.007 0.000 2.535 682 Q HA 0.193 4.530 4.340 -0.006 0.000 0.228 682 Q C -0.461 175.556 176.000 0.028 0.000 1.062 682 Q CA -0.088 55.724 55.803 0.015 0.000 0.967 682 Q CB 0.439 29.178 28.738 0.001 0.000 1.273 682 Q HN 0.342 nan 8.270 nan 0.000 0.554 683 D N 0.553 120.965 120.400 0.020 0.000 2.274 683 D HA 0.022 4.659 4.640 -0.006 0.000 0.239 683 D C 0.657 176.924 176.300 -0.055 0.000 1.104 683 D CA -0.143 53.861 54.000 0.007 0.000 0.840 683 D CB 0.831 41.633 40.800 0.003 0.000 1.100 683 D HN 0.440 nan 8.370 nan 0.000 0.477 684 N N 3.364 122.036 118.700 -0.047 0.000 2.060 684 N HA -0.221 4.516 4.740 -0.006 0.000 0.195 684 N C 0.007 175.427 175.510 -0.149 0.000 1.028 684 N CA 1.193 54.199 53.050 -0.073 0.000 0.861 684 N CB 0.022 38.483 38.487 -0.043 0.000 1.029 684 N HN 0.314 nan 8.380 nan 0.000 0.428 685 N N -0.232 118.302 118.700 -0.276 0.000 2.518 685 N HA 0.257 4.993 4.740 -0.006 0.000 0.254 685 N C -1.553 173.621 175.510 -0.560 0.000 0.979 685 N CA -0.210 52.581 53.050 -0.431 0.000 0.930 685 N CB 0.854 38.992 38.487 -0.581 0.000 1.152 685 N HN 0.240 nan 8.380 nan 0.000 0.505 686 T N -0.871 113.487 114.554 -0.327 0.000 2.778 686 T HA 0.800 5.146 4.350 -0.006 0.000 0.293 686 T C -0.603 174.002 174.700 -0.159 0.000 1.144 686 T CA -0.806 61.147 62.100 -0.245 0.000 1.010 686 T CB 1.464 70.242 68.868 -0.150 0.000 1.325 686 T HN 0.330 nan 8.240 nan 0.000 0.515 687 T N -1.056 113.434 114.554 -0.105 0.000 2.889 687 T HA 0.539 4.886 4.350 -0.006 0.000 0.315 687 T C -0.517 174.156 174.700 -0.046 0.000 1.291 687 T CA -0.937 61.122 62.100 -0.068 0.000 1.028 687 T CB 1.542 70.378 68.868 -0.054 0.000 1.235 687 T HN 0.467 nan 8.240 nan 0.000 0.491 688 N N -0.310 118.367 118.700 -0.038 0.000 2.203 688 N HA 0.183 4.919 4.740 -0.006 0.000 0.207 688 N C 0.259 175.757 175.510 -0.022 0.000 1.130 688 N CA -0.381 52.651 53.050 -0.030 0.000 0.861 688 N CB 0.355 38.824 38.487 -0.030 0.000 1.005 688 N HN 0.452 nan 8.380 nan 0.000 0.507 689 R N 0.833 121.321 120.500 -0.020 0.000 2.449 689 R HA 0.186 4.523 4.340 -0.006 0.000 0.296 689 R C -0.351 175.943 176.300 -0.010 0.000 1.047 689 R CA 0.329 56.420 56.100 -0.014 0.000 1.018 689 R CB 0.282 30.575 30.300 -0.013 0.000 0.962 689 R HN 0.033 nan 8.270 nan 0.000 0.428 690 S N 1.753 117.441 115.700 -0.021 0.000 2.707 690 S HA 0.204 4.670 4.470 -0.006 0.000 0.276 690 S C 0.885 175.439 174.600 -0.078 0.000 1.179 690 S CA -0.870 57.305 58.200 -0.042 0.000 0.992 690 S CB 1.790 64.957 63.200 -0.056 0.000 1.030 690 S HN 0.699 nan 8.310 nan 0.000 0.554 691 T N 1.637 116.084 114.554 -0.180 0.000 2.925 691 T HA 0.095 4.441 4.350 -0.006 0.000 0.232 691 T C 0.254 174.790 174.700 -0.274 0.000 1.055 691 T CA 0.829 62.753 62.100 -0.293 0.000 1.419 691 T CB -0.499 68.010 68.868 -0.599 0.000 1.094 691 T HN 0.598 nan 8.240 nan 0.000 0.423 692 H N 0.000 118.798 119.070 -0.453 0.000 2.539 692 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 692 H CA 0.000 55.690 56.048 -0.598 0.000 1.023 692 H CB 0.000 29.331 29.762 -0.718 0.000 1.292 692 H HN 0.000 nan 8.280 nan 0.000 0.496