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 3ioj_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVRAYKRWQ DVSMRRMEMI SDFCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYGGAFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVPK 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.292 176.300 -0.013 0.000 1.140 63 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 63 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 64 V N -0.025 119.883 119.914 -0.010 0.000 3.051 64 V HA 0.423 4.549 4.120 0.009 0.000 0.306 64 V C 0.507 176.600 176.094 -0.002 0.000 1.083 64 V CA -0.329 61.969 62.300 -0.002 0.000 1.104 64 V CB 1.264 33.089 31.823 0.002 0.000 1.027 64 V HN 0.892 nan 8.190 nan 0.000 0.483 65 S N 2.783 118.486 115.700 0.004 0.000 2.563 65 S HA 0.249 4.724 4.470 0.009 0.000 0.284 65 S C -0.138 174.469 174.600 0.012 0.000 1.331 65 S CA -0.427 57.778 58.200 0.009 0.000 1.047 65 S CB -0.413 62.794 63.200 0.012 0.000 0.859 65 S HN 0.658 nan 8.310 nan 0.000 0.514 66 L N 5.399 126.633 121.223 0.019 0.000 2.418 66 L HA 0.436 4.781 4.340 0.009 0.000 0.265 66 L C -1.500 175.390 176.870 0.034 0.000 1.143 66 L CA -1.933 52.925 54.840 0.029 0.000 0.809 66 L CB 0.459 42.543 42.059 0.042 0.000 1.124 66 L HN 0.615 nan 8.230 nan 0.000 0.456 67 P HA 0.088 nan 4.420 nan 0.000 0.276 67 P C -0.930 176.397 177.300 0.046 0.000 1.261 67 P CA -0.769 62.352 63.100 0.035 0.000 0.800 67 P CB 0.507 32.228 31.700 0.034 0.000 1.066 68 R N 1.406 121.926 120.500 0.034 0.000 2.537 68 R HA 0.152 4.497 4.340 0.009 0.000 0.281 68 R C -0.504 175.826 176.300 0.050 0.000 0.988 68 R CA 0.690 56.808 56.100 0.030 0.000 1.077 68 R CB -0.267 30.039 30.300 0.011 0.000 0.932 68 R HN 0.438 nan 8.270 nan 0.000 0.409 69 M N 4.155 123.794 119.600 0.064 0.000 2.446 69 M HA 0.312 4.798 4.480 0.009 0.000 0.294 69 M C -1.324 174.971 176.300 -0.009 0.000 1.158 69 M CA -1.135 54.234 55.300 0.116 0.000 0.899 69 M CB 2.654 35.433 32.600 0.299 0.000 1.687 69 M HN 0.273 nan 8.290 nan 0.000 0.455 70 V N 3.518 123.436 119.914 0.007 0.000 2.384 70 V HA 0.641 4.767 4.120 0.009 0.000 0.287 70 V C -1.221 174.867 176.094 -0.009 0.000 1.020 70 V CA -0.442 61.788 62.300 -0.118 0.000 0.850 70 V CB 0.827 32.614 31.823 -0.061 0.000 0.987 70 V HN 0.825 nan 8.190 nan 0.000 0.436 71 Y N 3.548 123.850 120.300 0.004 0.000 2.656 71 Y HA 0.834 5.389 4.550 0.009 0.000 0.334 71 Y C -2.970 172.930 175.900 -0.000 0.000 1.179 71 Y CA -3.190 54.911 58.100 0.002 0.000 1.050 71 Y CB 0.107 38.571 38.460 0.006 0.000 1.308 71 Y HN 0.427 nan 8.280 nan 0.000 0.456 72 P HA 0.117 nan 4.420 nan 0.000 0.268 72 P C -0.967 176.432 177.300 0.163 0.000 1.205 72 P CA -0.409 62.758 63.100 0.112 0.000 0.771 72 P CB 0.689 32.442 31.700 0.088 0.000 0.858 73 Q N 3.899 123.739 119.800 0.066 0.000 2.311 73 Q HA 0.118 4.463 4.340 0.009 0.000 0.272 73 Q C -1.918 174.137 176.000 0.092 0.000 1.012 73 Q CA -1.557 54.291 55.803 0.076 0.000 0.891 73 Q CB 0.210 28.961 28.738 0.021 0.000 1.201 73 Q HN 0.313 nan 8.270 nan 0.000 0.391 74 P HA 0.089 nan 4.420 nan 0.000 0.271 74 P C -1.221 176.108 177.300 0.047 0.000 1.216 74 P CA 0.050 63.194 63.100 0.073 0.000 0.771 74 P CB 0.607 32.354 31.700 0.078 0.000 0.864 75 K N 2.872 123.290 120.400 0.031 0.000 2.334 75 K HA 0.169 4.495 4.320 0.009 0.000 0.265 75 K C 1.242 177.852 176.600 0.017 0.000 1.039 75 K CA -0.757 55.542 56.287 0.020 0.000 0.920 75 K CB 1.314 33.821 32.500 0.012 0.000 1.160 75 K HN 0.104 nan 8.250 nan 0.000 0.451 76 V N 2.763 122.688 119.914 0.018 0.000 2.469 76 V HA -0.212 3.913 4.120 0.009 0.000 0.251 76 V C 1.661 177.762 176.094 0.011 0.000 1.064 76 V CA 1.621 63.931 62.300 0.017 0.000 1.066 76 V CB -0.330 31.504 31.823 0.017 0.000 0.667 76 V HN 0.580 nan 8.190 nan 0.000 0.461 77 L N -0.605 120.623 121.223 0.008 0.000 2.653 77 L HA 0.198 4.543 4.340 0.009 0.000 0.231 77 L C 0.189 177.059 176.870 0.001 0.000 1.153 77 L CA 0.230 55.073 54.840 0.004 0.000 0.933 77 L CB 0.077 42.139 42.059 0.004 0.000 1.175 77 L HN 0.221 nan 8.230 nan 0.000 0.473 78 T N 0.503 115.058 114.554 0.001 0.000 3.077 78 T HA 0.315 4.670 4.350 0.009 0.000 0.359 78 T C -2.413 172.283 174.700 -0.006 0.000 1.108 78 T CA -1.111 60.986 62.100 -0.004 0.000 1.170 78 T CB 1.487 70.353 68.868 -0.005 0.000 1.045 78 T HN -0.170 nan 8.240 nan 0.000 0.505 79 P HA 0.066 nan 4.420 nan 0.000 0.266 79 P C 1.222 178.508 177.300 -0.023 0.000 1.193 79 P CA -0.434 62.657 63.100 -0.014 0.000 0.770 79 P CB 0.386 32.073 31.700 -0.021 0.000 0.836 80 C N 1.540 120.826 119.300 -0.022 0.000 2.453 80 C HA 0.085 4.551 4.460 0.009 0.000 0.277 80 C C 0.827 175.783 174.990 -0.057 0.000 1.262 80 C CA 0.409 59.406 59.018 -0.034 0.000 1.718 80 C CB -0.855 26.870 27.740 -0.025 0.000 2.031 80 C HN 0.403 nan 8.230 nan 0.000 0.480 81 R N 1.040 121.498 120.500 -0.070 0.000 2.502 81 R HA 0.359 4.704 4.340 0.009 0.000 0.300 81 R C -0.225 176.006 176.300 -0.116 0.000 0.984 81 R CA -0.121 55.906 56.100 -0.122 0.000 0.882 81 R CB 1.247 31.431 30.300 -0.193 0.000 1.180 81 R HN 0.499 nan 8.270 nan 0.000 0.444 82 K N 0.594 120.928 120.400 -0.109 0.000 2.355 82 K HA 0.006 4.332 4.320 0.009 0.000 0.198 82 K C 0.416 176.955 176.600 -0.102 0.000 1.039 82 K CA 0.325 56.561 56.287 -0.085 0.000 1.075 82 K CB 0.683 33.148 32.500 -0.059 0.000 0.870 82 K HN 0.476 nan 8.250 nan 0.000 0.540 83 D N 0.443 120.751 120.400 -0.153 0.000 2.367 83 D HA -0.037 4.609 4.640 0.009 0.000 0.207 83 D C 0.702 176.874 176.300 -0.214 0.000 1.034 83 D CA 0.137 54.043 54.000 -0.157 0.000 0.861 83 D CB 0.136 40.838 40.800 -0.163 0.000 0.943 83 D HN 0.003 nan 8.370 nan 0.000 0.515 84 V N -2.568 117.161 119.914 -0.308 0.000 3.130 84 V HA 0.526 4.652 4.120 0.009 0.000 0.310 84 V C -0.784 175.201 176.094 -0.180 0.000 1.158 84 V CA -1.541 60.535 62.300 -0.374 0.000 1.029 84 V CB 2.074 33.237 31.823 -1.099 0.000 1.057 84 V HN -0.029 nan 8.190 nan 0.000 0.436 85 L N 3.167 124.400 121.223 0.016 0.000 2.361 85 L HA 0.530 4.875 4.340 0.009 0.000 0.278 85 L C 0.876 177.875 176.870 0.214 0.000 1.113 85 L CA 0.817 55.730 54.840 0.122 0.000 0.849 85 L CB 1.451 43.638 42.059 0.213 0.000 1.155 85 L HN 0.901 nan 8.230 nan 0.000 0.452 86 V N 3.489 123.489 119.914 0.142 0.000 3.528 86 V HA 0.404 4.529 4.120 0.009 0.000 0.294 86 V C 0.160 176.333 176.094 0.132 0.000 1.404 86 V CA 0.171 62.597 62.300 0.209 0.000 1.065 86 V CB 0.340 32.249 31.823 0.144 0.000 0.904 86 V HN 0.478 nan 8.190 nan 0.000 0.435 87 V N 1.390 121.348 119.914 0.075 0.000 2.851 87 V HA 0.647 4.773 4.120 0.009 0.000 0.307 87 V C 0.256 176.309 176.094 -0.070 0.000 1.129 87 V CA 0.446 62.744 62.300 -0.004 0.000 0.932 87 V CB 2.399 34.218 31.823 -0.006 0.000 1.024 87 V HN 0.670 nan 8.190 nan 0.000 0.426 88 T N 3.997 118.405 114.554 -0.244 0.000 2.766 88 T HA 0.386 4.742 4.350 0.009 0.000 0.295 88 T C -1.941 172.500 174.700 -0.431 0.000 1.024 88 T CA -1.036 60.763 62.100 -0.502 0.000 1.018 88 T CB 1.135 69.160 68.868 -1.404 0.000 1.002 88 T HN 0.536 nan 8.240 nan 0.000 0.532 89 P HA 0.087 nan 4.420 nan 0.000 0.230 89 P C 0.369 177.725 177.300 0.092 0.000 1.158 89 P CA 0.577 63.652 63.100 -0.041 0.000 0.769 89 P CB -0.247 31.512 31.700 0.098 0.000 0.807 90 W N -1.787 119.577 121.300 0.106 0.000 3.223 90 W HA 0.520 5.184 4.660 0.007 0.000 0.389 90 W C -0.198 176.376 176.519 0.092 0.000 1.118 90 W CA -0.535 56.862 57.345 0.087 0.000 1.902 90 W CB -0.861 28.649 29.460 0.084 0.000 1.094 90 W HN -0.331 nan 8.180 nan 0.000 0.666 91 L N 0.435 121.603 121.223 -0.091 0.000 3.938 91 L HA -0.232 4.114 4.340 0.009 0.000 0.405 91 L C 0.529 177.385 176.870 -0.022 0.000 1.202 91 L CA 0.506 55.328 54.840 -0.030 0.000 0.920 91 L CB -2.157 39.938 42.059 0.060 0.000 2.054 91 L HN 0.380 nan 8.230 nan 0.000 0.815 92 A N -0.324 122.397 122.820 -0.165 0.000 2.290 92 A HA 0.751 5.076 4.320 0.009 0.000 0.310 92 A C -2.178 175.370 177.584 -0.059 0.000 1.202 92 A CA -1.398 50.623 52.037 -0.026 0.000 0.837 92 A CB 0.537 19.610 19.000 0.122 0.000 1.139 92 A HN 0.000 nan 8.150 nan 0.000 0.509 93 P HA 0.144 nan 4.420 nan 0.000 0.265 93 P C -0.741 176.548 177.300 -0.019 0.000 1.193 93 P CA 0.470 63.574 63.100 0.007 0.000 0.765 93 P CB 0.335 32.045 31.700 0.017 0.000 0.823 94 I N 3.035 123.612 120.570 0.011 0.000 2.321 94 I HA 0.160 4.336 4.170 0.009 0.000 0.291 94 I C -0.078 176.015 176.117 -0.040 0.000 0.998 94 I CA -0.959 60.309 61.300 -0.054 0.000 1.227 94 I CB 1.315 39.336 38.000 0.034 0.000 1.368 94 I HN -0.023 nan 8.210 nan 0.000 0.466 95 V N 6.453 126.232 119.914 -0.225 0.000 2.372 95 V HA 0.165 4.290 4.120 0.009 0.000 0.261 95 V C -0.654 175.403 176.094 -0.062 0.000 1.055 95 V CA -0.236 62.004 62.300 -0.100 0.000 0.930 95 V CB -0.383 31.264 31.823 -0.293 0.000 1.031 95 V HN 0.576 nan 8.190 nan 0.000 0.479 96 W N 1.903 123.327 121.300 0.207 0.000 2.864 96 W HA 0.578 5.244 4.660 0.009 0.000 0.343 96 W C 0.167 176.781 176.519 0.159 0.000 1.109 96 W CA -0.996 56.448 57.345 0.164 0.000 1.192 96 W CB 1.122 30.613 29.460 0.052 0.000 1.426 96 W HN 0.422 nan 8.180 nan 0.000 0.529 97 E N 0.747 121.137 120.200 0.316 0.000 2.502 97 E HA 0.321 4.677 4.350 0.009 0.000 0.261 97 E C 1.102 177.661 176.600 -0.069 0.000 0.974 97 E CA 2.222 58.627 56.400 0.008 0.000 0.936 97 E CB 0.357 30.062 29.700 0.009 0.000 0.926 97 E HN 0.683 nan 8.360 nan 0.000 0.459 98 G N 2.727 111.355 108.800 -0.286 0.000 2.254 98 G HA2 -0.335 3.630 3.960 0.009 0.000 0.225 98 G HA3 -0.335 3.630 3.960 0.009 0.000 0.225 98 G C 1.030 175.841 174.900 -0.148 0.000 1.003 98 G CA 0.803 45.786 45.100 -0.193 0.000 0.622 98 G HN 0.828 nan 8.290 nan 0.000 0.507 99 T N -1.053 113.457 114.554 -0.073 0.000 3.067 99 T HA 0.523 4.879 4.350 0.009 0.000 0.257 99 T C 0.743 175.512 174.700 0.115 0.000 1.105 99 T CA 1.054 63.200 62.100 0.076 0.000 1.104 99 T CB -0.210 68.799 68.868 0.235 0.000 0.925 99 T HN 1.351 nan 8.240 nan 0.000 0.498 100 F N -0.062 119.898 119.950 0.017 0.000 2.563 100 F HA 0.701 5.234 4.527 0.011 0.000 0.316 100 F C -0.762 175.011 175.800 -0.044 0.000 1.076 100 F CA -1.993 55.999 58.000 -0.013 0.000 0.921 100 F CB 1.047 40.044 39.000 -0.005 0.000 1.209 100 F HN -0.228 nan 8.300 nan 0.000 0.462 101 N N 2.926 121.681 118.700 0.092 0.000 2.439 101 N HA 0.143 4.888 4.740 0.009 0.000 0.249 101 N C 0.334 175.914 175.510 0.116 0.000 1.003 101 N CA -0.272 52.771 53.050 -0.012 0.000 0.942 101 N CB 1.290 39.672 38.487 -0.174 0.000 1.115 101 N HN 0.940 nan 8.380 nan 0.000 0.505 102 I N 3.369 124.037 120.570 0.163 0.000 2.614 102 I HA -0.128 4.048 4.170 0.009 0.000 0.258 102 I C 1.192 177.367 176.117 0.098 0.000 1.189 102 I CA 1.132 62.549 61.300 0.195 0.000 1.462 102 I CB 0.058 38.140 38.000 0.138 0.000 1.092 102 I HN 0.488 nan 8.210 nan 0.000 0.442 103 D N 0.440 120.863 120.400 0.038 0.000 2.117 103 D HA -0.141 4.505 4.640 0.009 0.000 0.198 103 D C 2.318 178.633 176.300 0.026 0.000 0.982 103 D CA 1.562 55.582 54.000 0.033 0.000 0.828 103 D CB -0.145 40.667 40.800 0.020 0.000 0.967 103 D HN 0.385 nan 8.370 nan 0.000 0.464 104 I N 0.769 121.317 120.570 -0.036 0.000 2.179 104 I HA -0.239 3.937 4.170 0.009 0.000 0.242 104 I C 2.492 178.630 176.117 0.036 0.000 1.088 104 I CA 0.768 62.043 61.300 -0.042 0.000 1.357 104 I CB -0.233 37.679 38.000 -0.145 0.000 1.051 104 I HN -0.047 nan 8.210 nan 0.000 0.409 105 L N 0.406 121.676 121.223 0.079 0.000 2.046 105 L HA -0.227 4.118 4.340 0.009 0.000 0.208 105 L C 2.358 179.379 176.870 0.252 0.000 1.077 105 L CA 1.231 56.170 54.840 0.165 0.000 0.747 105 L CB -0.830 41.313 42.059 0.140 0.000 0.896 105 L HN 0.320 nan 8.230 nan 0.000 0.432 106 N N -0.175 118.649 118.700 0.206 0.000 2.104 106 N HA -0.188 4.558 4.740 0.009 0.000 0.190 106 N C 1.792 177.443 175.510 0.235 0.000 1.024 106 N CA 1.138 54.355 53.050 0.278 0.000 0.853 106 N CB -0.157 38.454 38.487 0.207 0.000 1.008 106 N HN 0.337 nan 8.380 nan 0.000 0.424 107 E N 1.188 121.468 120.200 0.133 0.000 2.051 107 E HA -0.165 4.190 4.350 0.009 0.000 0.192 107 E C 1.950 178.591 176.600 0.068 0.000 0.991 107 E CA 0.904 57.355 56.400 0.085 0.000 0.799 107 E CB -0.206 29.527 29.700 0.055 0.000 0.748 107 E HN 0.526 nan 8.360 nan 0.000 0.449 108 Q N -0.581 119.237 119.800 0.030 0.000 2.061 108 Q HA -0.146 4.199 4.340 0.009 0.000 0.204 108 Q C 2.124 178.024 176.000 -0.167 0.000 0.984 108 Q CA 1.470 57.206 55.803 -0.112 0.000 0.846 108 Q CB -0.205 28.395 28.738 -0.230 0.000 0.902 108 Q HN 0.247 nan 8.270 nan 0.000 0.421 109 F N -0.107 119.867 119.950 0.041 0.000 2.234 109 F HA -0.051 4.484 4.527 0.013 0.000 0.296 109 F C 2.423 178.301 175.800 0.129 0.000 1.089 109 F CA 0.496 58.521 58.000 0.042 0.000 1.343 109 F CB 0.088 39.023 39.000 -0.109 0.000 1.040 109 F HN -0.090 nan 8.300 nan 0.000 0.498 110 R N 0.529 121.236 120.500 0.345 0.000 2.096 110 R HA -0.062 4.283 4.340 0.009 0.000 0.235 110 R C 2.179 178.550 176.300 0.119 0.000 1.127 110 R CA 0.950 57.180 56.100 0.217 0.000 0.968 110 R CB -1.133 29.224 30.300 0.095 0.000 0.861 110 R HN 0.341 nan 8.270 nan 0.000 0.440 111 L N 0.641 121.912 121.223 0.080 0.000 2.275 111 L HA -0.136 4.210 4.340 0.009 0.000 0.215 111 L C 1.754 178.648 176.870 0.039 0.000 1.119 111 L CA 1.103 55.968 54.840 0.041 0.000 0.790 111 L CB -0.153 41.915 42.059 0.015 0.000 0.919 111 L HN 0.183 nan 8.230 nan 0.000 0.443 112 Q N -0.379 119.455 119.800 0.056 0.000 2.280 112 Q HA 0.054 4.400 4.340 0.009 0.000 0.201 112 Q C -0.269 175.792 176.000 0.102 0.000 0.890 112 Q CA -0.175 55.666 55.803 0.062 0.000 0.947 112 Q CB 0.300 29.066 28.738 0.047 0.000 1.081 112 Q HN 0.413 nan 8.270 nan 0.000 0.502 113 N N 0.974 119.741 118.700 0.113 0.000 2.705 113 N HA -0.140 4.605 4.740 0.009 0.000 0.255 113 N C -1.199 174.401 175.510 0.150 0.000 1.008 113 N CA 0.716 53.834 53.050 0.115 0.000 0.742 113 N CB -0.989 37.545 38.487 0.077 0.000 0.906 113 N HN 0.107 nan 8.380 nan 0.000 0.541 114 T N 0.661 115.344 114.554 0.215 0.000 2.870 114 T HA 0.206 4.561 4.350 0.009 0.000 0.300 114 T C 0.690 175.499 174.700 0.183 0.000 0.989 114 T CA 0.093 62.342 62.100 0.247 0.000 1.139 114 T CB 0.741 69.812 68.868 0.339 0.000 0.920 114 T HN 0.075 nan 8.240 nan 0.000 0.537 115 T N 4.257 118.912 114.554 0.168 0.000 2.771 115 T HA 0.538 4.894 4.350 0.009 0.000 0.281 115 T C -0.022 174.766 174.700 0.147 0.000 0.982 115 T CA -0.522 61.657 62.100 0.131 0.000 0.978 115 T CB 0.465 69.409 68.868 0.126 0.000 0.930 115 T HN 0.318 nan 8.240 nan 0.000 0.447 116 I N 2.625 123.248 120.570 0.088 0.000 2.362 116 I HA 0.491 4.667 4.170 0.009 0.000 0.289 116 I C 0.922 177.106 176.117 0.112 0.000 0.994 116 I CA -0.336 61.022 61.300 0.097 0.000 1.158 116 I CB 1.482 39.458 38.000 -0.040 0.000 1.315 116 I HN 0.697 nan 8.210 nan 0.000 0.451 117 G N 5.866 114.745 108.800 0.133 0.000 2.395 117 G HA2 0.566 4.531 3.960 0.009 0.000 0.283 117 G HA3 0.566 4.531 3.960 0.009 0.000 0.283 117 G C -1.221 173.728 174.900 0.082 0.000 1.178 117 G CA -0.312 44.860 45.100 0.119 0.000 0.837 117 G HN 0.462 nan 8.290 nan 0.000 0.518 118 L N 2.435 123.689 121.223 0.051 0.000 2.372 118 L HA 0.621 4.966 4.340 0.009 0.000 0.274 118 L C 0.475 177.393 176.870 0.081 0.000 0.988 118 L CA -0.520 54.317 54.840 -0.005 0.000 0.833 118 L CB 1.930 43.878 42.059 -0.185 0.000 1.236 118 L HN 0.635 nan 8.230 nan 0.000 0.410 119 T N 2.136 116.703 114.554 0.023 0.000 2.867 119 T HA 0.763 5.119 4.350 0.009 0.000 0.282 119 T C -0.642 174.094 174.700 0.061 0.000 1.000 119 T CA -0.722 61.440 62.100 0.102 0.000 1.042 119 T CB 1.629 70.565 68.868 0.114 0.000 0.973 119 T HN 0.594 nan 8.240 nan 0.000 0.465 120 V N 3.447 123.386 119.914 0.043 0.000 2.891 120 V HA 0.652 4.777 4.120 0.009 0.000 0.304 120 V C -1.959 174.088 176.094 -0.078 0.000 1.171 120 V CA -1.132 61.127 62.300 -0.068 0.000 0.943 120 V CB 1.828 33.406 31.823 -0.408 0.000 1.037 120 V HN 0.925 nan 8.190 nan 0.000 0.427 121 F N 4.804 124.705 119.950 -0.081 0.000 2.427 121 F HA 0.806 5.338 4.527 0.008 0.000 0.346 121 F C 0.611 176.395 175.800 -0.027 0.000 1.120 121 F CA -0.154 57.835 58.000 -0.019 0.000 1.033 121 F CB 2.171 41.107 39.000 -0.107 0.000 1.126 121 F HN 0.633 nan 8.300 nan 0.000 0.462 122 A N 5.451 128.366 122.820 0.158 0.000 3.159 122 A HA 0.571 4.897 4.320 0.009 0.000 0.330 122 A C -0.877 176.820 177.584 0.188 0.000 1.032 122 A CA -0.396 51.746 52.037 0.174 0.000 0.841 122 A CB -0.353 18.714 19.000 0.112 0.000 1.093 122 A HN 0.491 nan 8.150 nan 0.000 0.478 123 I N 1.531 122.223 120.570 0.204 0.000 2.385 123 I HA 0.318 4.493 4.170 0.009 0.000 0.294 123 I C 0.952 177.201 176.117 0.219 0.000 0.988 123 I CA 0.023 61.435 61.300 0.187 0.000 1.265 123 I CB 0.764 38.869 38.000 0.175 0.000 1.388 123 I HN 0.793 nan 8.210 nan 0.000 0.480 124 K N 3.104 123.610 120.400 0.176 0.000 1.791 124 K HA -0.342 3.983 4.320 0.009 0.000 0.140 124 K C 1.346 178.061 176.600 0.192 0.000 1.312 124 K CA 1.807 58.197 56.287 0.172 0.000 0.382 124 K CB -0.755 31.857 32.500 0.187 0.000 0.635 124 K HN 0.621 nan 8.250 nan 0.000 0.838 125 K N 0.772 121.302 120.400 0.218 0.000 2.362 125 K HA -0.081 4.245 4.320 0.009 0.000 0.200 125 K C 1.783 178.440 176.600 0.095 0.000 1.046 125 K CA 1.455 57.808 56.287 0.109 0.000 0.952 125 K CB -0.077 32.451 32.500 0.046 0.000 0.753 125 K HN 0.376 nan 8.250 nan 0.000 0.466 126 Y N 0.273 120.662 120.300 0.149 0.000 2.632 126 Y HA -0.127 4.429 4.550 0.010 0.000 0.301 126 Y C 1.861 177.889 175.900 0.212 0.000 1.172 126 Y CA 0.289 58.570 58.100 0.302 0.000 1.328 126 Y CB 0.114 38.761 38.460 0.312 0.000 1.016 126 Y HN -0.010 nan 8.280 nan 0.000 0.529 127 V N -2.734 117.300 119.914 0.200 0.000 2.594 127 V HA -0.248 3.877 4.120 0.009 0.000 0.253 127 V C 2.294 178.406 176.094 0.029 0.000 1.069 127 V CA 1.432 63.797 62.300 0.109 0.000 1.082 127 V CB -1.308 30.552 31.823 0.062 0.000 0.680 127 V HN 0.323 nan 8.190 nan 0.000 0.469 128 A N 0.251 123.010 122.820 -0.103 0.000 2.024 128 A HA -0.082 4.243 4.320 0.009 0.000 0.220 128 A C 1.893 179.319 177.584 -0.264 0.000 1.164 128 A CA 2.005 53.885 52.037 -0.263 0.000 0.643 128 A CB -0.936 17.780 19.000 -0.473 0.000 0.806 128 A HN 0.622 nan 8.150 nan 0.000 0.451 129 F N -0.685 119.271 119.950 0.009 0.000 2.710 129 F HA 0.135 4.668 4.527 0.010 0.000 0.298 129 F C 1.822 177.673 175.800 0.085 0.000 1.137 129 F CA 0.193 58.216 58.000 0.039 0.000 1.444 129 F CB -0.147 38.883 39.000 0.049 0.000 1.111 129 F HN 0.106 nan 8.300 nan 0.000 0.580 130 L N 0.126 121.469 121.223 0.200 0.000 2.056 130 L HA -0.211 4.134 4.340 0.009 0.000 0.207 130 L C 2.592 179.564 176.870 0.171 0.000 1.078 130 L CA 1.362 56.301 54.840 0.165 0.000 0.749 130 L CB -0.461 41.643 42.059 0.076 0.000 0.901 130 L HN 0.085 nan 8.230 nan 0.000 0.433 131 K N 0.315 120.778 120.400 0.105 0.000 2.009 131 K HA -0.262 4.063 4.320 0.009 0.000 0.210 131 K C 2.147 178.811 176.600 0.105 0.000 1.049 131 K CA 1.723 58.054 56.287 0.072 0.000 0.929 131 K CB -0.203 32.317 32.500 0.035 0.000 0.714 131 K HN 0.056 nan 8.250 nan 0.000 0.440 132 L N 0.724 122.030 121.223 0.138 0.000 2.046 132 L HA -0.104 4.242 4.340 0.009 0.000 0.208 132 L C 2.046 179.045 176.870 0.214 0.000 1.077 132 L CA 1.542 56.475 54.840 0.154 0.000 0.747 132 L CB -0.654 41.498 42.059 0.155 0.000 0.896 132 L HN 0.288 nan 8.230 nan 0.000 0.432 133 F N -0.517 119.517 119.950 0.140 0.000 2.095 133 F HA -0.243 4.289 4.527 0.008 0.000 0.298 133 F C 2.043 177.938 175.800 0.158 0.000 1.104 133 F CA 1.942 60.059 58.000 0.194 0.000 1.232 133 F CB -0.195 38.905 39.000 0.167 0.000 0.987 133 F HN 0.038 nan 8.300 nan 0.000 0.475 134 L N -0.052 121.304 121.223 0.221 0.000 2.072 134 L HA -0.156 4.190 4.340 0.009 0.000 0.205 134 L C 2.389 179.202 176.870 -0.095 0.000 1.079 134 L CA 1.475 56.283 54.840 -0.053 0.000 0.752 134 L CB -0.753 41.237 42.059 -0.113 0.000 0.906 134 L HN 0.163 nan 8.230 nan 0.000 0.436 135 E N -0.280 119.913 120.200 -0.012 0.000 2.077 135 E HA -0.205 4.151 4.350 0.009 0.000 0.193 135 E C 2.164 178.761 176.600 -0.005 0.000 0.989 135 E CA 1.904 58.297 56.400 -0.011 0.000 0.800 135 E CB -0.088 29.623 29.700 0.018 0.000 0.746 135 E HN 0.594 nan 8.360 nan 0.000 0.452 136 T N -0.989 113.596 114.554 0.052 0.000 2.904 136 T HA 0.052 4.408 4.350 0.009 0.000 0.267 136 T C 2.117 176.831 174.700 0.024 0.000 1.059 136 T CA 0.799 62.981 62.100 0.137 0.000 1.137 136 T CB -0.128 68.917 68.868 0.296 0.000 0.879 136 T HN 0.133 nan 8.240 nan 0.000 0.467 137 A N 2.031 124.741 122.820 -0.184 0.000 1.940 137 A HA -0.133 4.193 4.320 0.009 0.000 0.219 137 A C 2.433 179.884 177.584 -0.222 0.000 1.176 137 A CA 1.562 53.241 52.037 -0.597 0.000 0.631 137 A CB -0.633 18.049 19.000 -0.529 0.000 0.814 137 A HN 0.447 nan 8.150 nan 0.000 0.446 138 E N 0.084 120.232 120.200 -0.086 0.000 2.153 138 E HA -0.148 4.208 4.350 0.009 0.000 0.194 138 E C 1.845 178.378 176.600 -0.112 0.000 0.988 138 E CA 1.163 57.543 56.400 -0.034 0.000 0.811 138 E CB -0.197 29.488 29.700 -0.025 0.000 0.746 138 E HN 0.681 nan 8.360 nan 0.000 0.466 139 K N -0.651 119.631 120.400 -0.197 0.000 2.243 139 K HA -0.018 4.308 4.320 0.009 0.000 0.201 139 K C 1.468 177.764 176.600 -0.506 0.000 1.051 139 K CA 0.712 56.769 56.287 -0.382 0.000 0.970 139 K CB 0.258 32.434 32.500 -0.540 0.000 0.755 139 K HN 0.193 nan 8.250 nan 0.000 0.465 140 H N -2.188 116.827 119.070 -0.092 0.000 3.457 140 H HA 0.099 4.660 4.556 0.009 0.000 0.255 140 H C -0.589 174.615 175.328 -0.207 0.000 1.082 140 H CA -0.296 55.701 56.048 -0.086 0.000 1.189 140 H CB 0.439 30.223 29.762 0.036 0.000 1.511 140 H HN -0.028 nan 8.280 nan 0.000 0.527 141 F N 3.502 123.198 119.950 -0.424 0.000 2.350 141 F HA 0.285 4.818 4.527 0.009 0.000 0.365 141 F C 0.607 176.215 175.800 -0.320 0.000 1.122 141 F CA -0.614 57.081 58.000 -0.509 0.000 1.139 141 F CB 0.373 38.864 39.000 -0.849 0.000 1.220 141 F HN -0.051 nan 8.300 nan 0.000 0.499 142 M N 4.475 123.605 119.600 -0.784 0.000 2.576 142 M HA -0.182 4.303 4.480 0.009 0.000 0.200 142 M C -0.505 175.674 176.300 -0.202 0.000 0.487 142 M CA 0.329 55.261 55.300 -0.614 0.000 0.553 142 M CB -2.854 29.181 32.600 -0.941 0.000 2.042 142 M HN 0.167 nan 8.290 nan 0.000 0.758 143 V N 0.483 120.309 119.914 -0.145 0.000 2.599 143 V HA 0.373 4.498 4.120 0.009 0.000 0.300 143 V C 1.710 177.761 176.094 -0.072 0.000 1.034 143 V CA 1.659 63.911 62.300 -0.080 0.000 1.115 143 V CB 0.807 32.594 31.823 -0.059 0.000 0.934 143 V HN 0.932 nan 8.190 nan 0.000 0.485 144 G N 3.313 112.036 108.800 -0.128 0.000 2.232 144 G HA2 -0.163 3.803 3.960 0.009 0.000 0.226 144 G HA3 -0.163 3.803 3.960 0.009 0.000 0.226 144 G C 0.152 174.812 174.900 -0.400 0.000 0.996 144 G CA -0.038 44.914 45.100 -0.247 0.000 0.626 144 G HN 0.714 nan 8.290 nan 0.000 0.509 145 H N 0.367 119.377 119.070 -0.100 0.000 2.595 145 H HA 0.510 5.071 4.556 0.009 0.000 0.346 145 H C 0.422 175.693 175.328 -0.095 0.000 1.181 145 H CA -0.682 55.309 56.048 -0.094 0.000 1.242 145 H CB 0.888 30.564 29.762 -0.144 0.000 1.652 145 H HN 0.137 nan 8.280 nan 0.000 0.548 146 R N 0.979 121.520 120.500 0.068 0.000 2.442 146 R HA 0.295 4.641 4.340 0.009 0.000 0.291 146 R C -0.756 175.536 176.300 -0.014 0.000 1.069 146 R CA -0.214 55.895 56.100 0.016 0.000 1.022 146 R CB 0.503 30.828 30.300 0.043 0.000 0.976 146 R HN 0.180 nan 8.270 nan 0.000 0.443 147 V N 2.952 122.820 119.914 -0.077 0.000 2.709 147 V HA 0.212 4.337 4.120 0.009 0.000 0.308 147 V C -0.863 175.112 176.094 -0.198 0.000 1.062 147 V CA -0.778 61.433 62.300 -0.149 0.000 0.901 147 V CB 1.893 33.561 31.823 -0.258 0.000 1.003 147 V HN 0.781 nan 8.190 nan 0.000 0.425 148 H N 3.512 122.409 119.070 -0.289 0.000 2.860 148 H HA 0.536 5.097 4.556 0.009 0.000 0.312 148 H C -1.345 173.663 175.328 -0.533 0.000 0.995 148 H CA -0.517 55.301 56.048 -0.384 0.000 1.311 148 H CB 0.811 30.386 29.762 -0.311 0.000 1.478 148 H HN 0.625 nan 8.280 nan 0.000 0.508 149 Y N 3.701 123.914 120.300 -0.146 0.000 2.319 149 Y HA 0.131 4.688 4.550 0.011 0.000 0.328 149 Y C -0.566 175.138 175.900 -0.326 0.000 1.133 149 Y CA -0.190 57.820 58.100 -0.150 0.000 1.265 149 Y CB 0.624 39.044 38.460 -0.068 0.000 1.218 149 Y HN 0.566 nan 8.280 nan 0.000 0.508 150 Y N 1.520 121.894 120.300 0.122 0.000 2.338 150 Y HA 0.461 5.016 4.550 0.008 0.000 0.328 150 Y C -0.722 175.086 175.900 -0.153 0.000 0.965 150 Y CA -1.081 56.973 58.100 -0.077 0.000 1.208 150 Y CB 1.217 39.572 38.460 -0.175 0.000 1.132 150 Y HN 0.236 nan 8.280 nan 0.000 0.469 151 V N 5.274 125.134 119.914 -0.090 0.000 2.333 151 V HA 0.254 4.380 4.120 0.009 0.000 0.274 151 V C -0.403 175.525 176.094 -0.277 0.000 1.028 151 V CA -0.763 61.462 62.300 -0.125 0.000 0.851 151 V CB 0.043 31.817 31.823 -0.082 0.000 1.000 151 V HN 0.522 nan 8.190 nan 0.000 0.456 152 F N 3.493 123.183 119.950 -0.433 0.000 2.424 152 F HA 0.580 5.112 4.527 0.008 0.000 0.356 152 F C 0.683 176.348 175.800 -0.225 0.000 1.110 152 F CA 0.234 57.942 58.000 -0.486 0.000 1.161 152 F CB 1.601 39.932 39.000 -1.115 0.000 1.115 152 F HN 0.466 nan 8.300 nan 0.000 0.507 153 T N 1.421 115.993 114.554 0.029 0.000 2.853 153 T HA 0.159 4.515 4.350 0.009 0.000 0.311 153 T C -0.018 174.725 174.700 0.071 0.000 1.307 153 T CA -0.771 61.371 62.100 0.070 0.000 1.019 153 T CB 1.211 70.100 68.868 0.036 0.000 1.264 153 T HN 0.656 nan 8.240 nan 0.000 0.497 154 D N 1.583 122.034 120.400 0.085 0.000 2.339 154 D HA 0.056 4.702 4.640 0.009 0.000 0.217 154 D C 0.260 176.587 176.300 0.044 0.000 1.050 154 D CA 0.202 54.240 54.000 0.064 0.000 0.856 154 D CB 0.376 41.217 40.800 0.068 0.000 0.922 154 D HN 0.555 nan 8.370 nan 0.000 0.518 155 Q N 0.427 120.252 119.800 0.042 0.000 3.122 155 Q HA 0.252 4.598 4.340 0.009 0.000 0.282 155 Q C -2.154 173.856 176.000 0.017 0.000 0.947 155 Q CA -1.593 54.227 55.803 0.029 0.000 0.812 155 Q CB 2.064 30.823 28.738 0.035 0.000 1.333 155 Q HN -0.039 nan 8.270 nan 0.000 0.430 156 P HA -0.226 nan 4.420 nan 0.000 0.217 156 P C 0.972 178.270 177.300 -0.003 0.000 1.148 156 P CA 1.276 64.374 63.100 -0.003 0.000 0.828 156 P CB 0.328 32.025 31.700 -0.005 0.000 0.783 157 A N -0.458 122.363 122.820 0.002 0.000 2.119 157 A HA 0.104 4.429 4.320 0.009 0.000 0.217 157 A C 2.105 179.688 177.584 -0.001 0.000 1.153 157 A CA 1.447 53.483 52.037 -0.000 0.000 0.692 157 A CB -1.138 17.863 19.000 0.001 0.000 0.799 157 A HN 0.212 nan 8.150 nan 0.000 0.458 158 A N -0.615 122.207 122.820 0.003 0.000 2.275 158 A HA 0.426 4.752 4.320 0.009 0.000 0.212 158 A C 0.695 178.279 177.584 0.001 0.000 1.201 158 A CA 0.022 52.061 52.037 0.003 0.000 0.843 158 A CB -0.254 18.752 19.000 0.011 0.000 0.873 158 A HN 0.202 nan 8.150 nan 0.000 0.492 159 V N 3.620 123.532 119.914 -0.003 0.000 2.485 159 V HA 0.137 4.263 4.120 0.009 0.000 0.287 159 V C -1.797 174.289 176.094 -0.013 0.000 1.022 159 V CA -1.205 61.090 62.300 -0.009 0.000 1.067 159 V CB 0.297 32.108 31.823 -0.019 0.000 0.967 159 V HN 0.415 nan 8.190 nan 0.000 0.479 160 P HA 0.183 nan 4.420 nan 0.000 0.271 160 P C -0.488 176.798 177.300 -0.023 0.000 1.216 160 P CA -0.613 62.479 63.100 -0.014 0.000 0.776 160 P CB 0.528 32.224 31.700 -0.007 0.000 0.881 161 R N 1.371 121.858 120.500 -0.021 0.000 2.288 161 R HA 0.425 4.770 4.340 0.009 0.000 0.330 161 R C -0.866 175.417 176.300 -0.030 0.000 1.069 161 R CA -0.610 55.474 56.100 -0.026 0.000 0.941 161 R CB -0.081 30.207 30.300 -0.020 0.000 0.998 161 R HN 0.137 nan 8.270 nan 0.000 0.452 162 V N 3.687 123.575 119.914 -0.043 0.000 2.495 162 V HA 0.209 4.335 4.120 0.009 0.000 0.298 162 V C 0.161 176.229 176.094 -0.043 0.000 1.031 162 V CA -0.843 61.428 62.300 -0.048 0.000 0.871 162 V CB 2.087 33.865 31.823 -0.075 0.000 0.988 162 V HN 0.857 nan 8.190 nan 0.000 0.432 163 T N 6.924 121.460 114.554 -0.031 0.000 2.834 163 T HA 0.420 4.776 4.350 0.009 0.000 0.298 163 T C -0.130 174.560 174.700 -0.017 0.000 0.966 163 T CA 0.160 62.246 62.100 -0.023 0.000 1.141 163 T CB -0.021 68.836 68.868 -0.018 0.000 0.905 163 T HN 0.333 nan 8.240 nan 0.000 0.535 164 L N 2.421 123.640 121.223 -0.007 0.000 2.331 164 L HA 0.613 4.959 4.340 0.009 0.000 0.275 164 L C 1.239 178.113 176.870 0.006 0.000 1.022 164 L CA -1.226 53.624 54.840 0.018 0.000 0.812 164 L CB 1.312 43.398 42.059 0.044 0.000 1.257 164 L HN 0.714 nan 8.230 nan 0.000 0.435 165 G N 0.224 109.029 108.800 0.008 0.000 2.667 165 G HA2 0.160 4.126 3.960 0.009 0.000 0.250 165 G HA3 0.160 4.126 3.960 0.009 0.000 0.250 165 G C 0.027 174.918 174.900 -0.016 0.000 1.212 165 G CA -0.209 44.885 45.100 -0.010 0.000 0.874 165 G HN 0.530 nan 8.290 nan 0.000 0.561 166 T N -0.964 113.576 114.554 -0.024 0.000 2.940 166 T HA 0.385 4.741 4.350 0.009 0.000 0.309 166 T C 1.635 176.314 174.700 -0.035 0.000 1.056 166 T CA 1.759 63.842 62.100 -0.028 0.000 1.137 166 T CB -0.030 68.822 68.868 -0.027 0.000 0.976 166 T HN 2.061 nan 8.240 nan 0.000 0.547 167 G N 3.845 112.623 108.800 -0.037 0.000 2.148 167 G HA2 -0.223 3.742 3.960 0.009 0.000 0.254 167 G HA3 -0.223 3.742 3.960 0.009 0.000 0.254 167 G C 0.070 174.934 174.900 -0.059 0.000 0.981 167 G CA 0.376 45.451 45.100 -0.042 0.000 0.670 167 G HN 0.864 nan 8.290 nan 0.000 0.528 168 R N -0.253 120.210 120.500 -0.061 0.000 2.599 168 R HA 0.720 5.066 4.340 0.009 0.000 0.295 168 R C -0.334 175.914 176.300 -0.086 0.000 0.963 168 R CA -0.689 55.365 56.100 -0.077 0.000 0.883 168 R CB 1.858 32.149 30.300 -0.016 0.000 1.171 168 R HN 0.324 nan 8.270 nan 0.000 0.450 169 Q N 2.908 122.606 119.800 -0.171 0.000 2.389 169 Q HA 0.519 4.865 4.340 0.009 0.000 0.277 169 Q C -1.842 174.043 176.000 -0.191 0.000 1.082 169 Q CA -0.872 54.780 55.803 -0.251 0.000 0.810 169 Q CB 2.573 31.005 28.738 -0.511 0.000 1.374 169 Q HN 0.597 nan 8.270 nan 0.000 0.422 170 L N 1.717 122.876 121.223 -0.106 0.000 2.385 170 L HA 0.642 4.987 4.340 0.009 0.000 0.273 170 L C -1.460 175.382 176.870 -0.047 0.000 0.990 170 L CA -0.248 54.585 54.840 -0.012 0.000 0.821 170 L CB 2.310 44.379 42.059 0.017 0.000 1.279 170 L HN 0.624 nan 8.230 nan 0.000 0.412 171 S N 3.147 118.844 115.700 -0.005 0.000 2.473 171 S HA 0.573 5.049 4.470 0.009 0.000 0.307 171 S C -0.724 173.868 174.600 -0.014 0.000 1.094 171 S CA -0.532 57.697 58.200 0.049 0.000 1.070 171 S CB 1.969 65.297 63.200 0.214 0.000 1.019 171 S HN 0.377 nan 8.310 nan 0.000 0.480 172 V N 4.650 124.542 119.914 -0.037 0.000 2.383 172 V HA 0.381 4.507 4.120 0.009 0.000 0.275 172 V C -0.435 175.572 176.094 -0.144 0.000 1.036 172 V CA -0.492 61.752 62.300 -0.094 0.000 0.889 172 V CB 0.736 32.524 31.823 -0.059 0.000 0.985 172 V HN 0.695 nan 8.190 nan 0.000 0.459 173 L N 4.656 125.690 121.223 -0.316 0.000 2.276 173 L HA 0.525 4.871 4.340 0.009 0.000 0.286 173 L C 0.270 176.988 176.870 -0.254 0.000 1.024 173 L CA -0.271 54.312 54.840 -0.428 0.000 0.826 173 L CB 1.386 42.773 42.059 -1.121 0.000 1.211 173 L HN 0.634 nan 8.230 nan 0.000 0.422 174 E N 3.637 123.788 120.200 -0.082 0.000 2.223 174 E HA 0.424 4.779 4.350 0.009 0.000 0.282 174 E C -0.815 175.826 176.600 0.069 0.000 1.046 174 E CA -0.492 55.908 56.400 -0.001 0.000 0.857 174 E CB 1.124 30.834 29.700 0.018 0.000 1.055 174 E HN 0.450 nan 8.360 nan 0.000 0.409 175 V N 1.169 121.144 119.914 0.103 0.000 3.141 175 V HA 0.591 4.717 4.120 0.009 0.000 0.312 175 V C -0.233 175.928 176.094 0.111 0.000 1.157 175 V CA -1.323 61.078 62.300 0.169 0.000 1.041 175 V CB 1.673 33.677 31.823 0.302 0.000 1.071 175 V HN 0.622 nan 8.190 nan 0.000 0.441 176 R N 1.061 121.605 120.500 0.072 0.000 2.643 176 R HA 0.623 4.968 4.340 0.009 0.000 0.270 176 R C 0.044 176.318 176.300 -0.044 0.000 1.061 176 R CA 0.308 56.378 56.100 -0.050 0.000 1.107 176 R CB 0.818 30.995 30.300 -0.206 0.000 0.999 176 R HN 1.070 nan 8.270 nan 0.000 0.460 177 A N 3.269 126.043 122.820 -0.076 0.000 2.249 177 A HA 0.350 4.676 4.320 0.009 0.000 0.314 177 A C -0.981 176.542 177.584 -0.101 0.000 1.290 177 A CA -0.571 51.463 52.037 -0.004 0.000 0.893 177 A CB 0.250 19.277 19.000 0.045 0.000 1.165 177 A HN 0.618 nan 8.150 nan 0.000 0.530 178 Y N 1.648 121.973 120.300 0.042 0.000 2.326 178 Y HA 0.147 4.703 4.550 0.009 0.000 0.333 178 Y C 1.604 177.521 175.900 0.029 0.000 1.240 178 Y CA 0.146 58.259 58.100 0.021 0.000 1.365 178 Y CB 1.064 39.520 38.460 -0.007 0.000 1.289 178 Y HN 0.761 nan 8.280 nan 0.000 0.548 179 K N 1.114 121.614 120.400 0.168 0.000 2.001 179 K HA -0.034 4.292 4.320 0.009 0.000 0.208 179 K C 0.153 176.822 176.600 0.116 0.000 1.048 179 K CA 1.056 57.411 56.287 0.114 0.000 0.932 179 K CB -0.042 32.506 32.500 0.080 0.000 0.715 179 K HN 0.536 nan 8.250 nan 0.000 0.437 180 R N 1.830 122.371 120.500 0.070 0.000 2.347 180 R HA -0.003 4.342 4.340 0.009 0.000 0.304 180 R C 1.253 177.522 176.300 -0.052 0.000 1.072 180 R CA -0.364 55.713 56.100 -0.038 0.000 0.980 180 R CB 0.357 30.553 30.300 -0.173 0.000 0.986 180 R HN 0.467 nan 8.270 nan 0.000 0.448 181 W N 3.855 125.155 121.300 -0.000 0.000 2.325 181 W HA -0.290 4.375 4.660 0.009 0.000 0.299 181 W C 0.464 176.907 176.519 -0.126 0.000 1.215 181 W CA 0.950 58.272 57.345 -0.038 0.000 1.244 181 W CB -0.479 28.979 29.460 -0.003 0.000 1.140 181 W HN 0.553 nan 8.180 nan 0.000 0.523 182 Q N 1.112 120.243 119.800 -1.114 0.000 2.096 182 Q HA -0.180 4.166 4.340 0.009 0.000 0.204 182 Q C 1.848 177.547 176.000 -0.502 0.000 0.982 182 Q CA 2.467 57.603 55.803 -1.112 0.000 0.850 182 Q CB -0.631 27.361 28.738 -1.243 0.000 0.901 182 Q HN 0.264 nan 8.270 nan 0.000 0.422 183 D N -0.578 119.594 120.400 -0.380 0.000 2.149 183 D HA -0.091 4.555 4.640 0.009 0.000 0.201 183 D C 1.923 178.030 176.300 -0.322 0.000 0.972 183 D CA 0.876 54.663 54.000 -0.355 0.000 0.835 183 D CB -0.001 40.600 40.800 -0.330 0.000 0.966 183 D HN 0.080 nan 8.370 nan 0.000 0.476 184 V N 0.901 120.741 119.914 -0.124 0.000 2.255 184 V HA -0.253 3.873 4.120 0.009 0.000 0.247 184 V C 2.641 178.629 176.094 -0.178 0.000 1.051 184 V CA 2.006 64.280 62.300 -0.044 0.000 1.018 184 V CB -0.682 31.167 31.823 0.043 0.000 0.641 184 V HN 0.183 nan 8.190 nan 0.000 0.445 185 S N -0.870 114.740 115.700 -0.150 0.000 2.356 185 S HA -0.193 4.282 4.470 0.009 0.000 0.223 185 S C 2.000 176.479 174.600 -0.203 0.000 1.032 185 S CA 2.006 60.111 58.200 -0.157 0.000 1.005 185 S CB -0.279 62.924 63.200 0.005 0.000 0.867 185 S HN 0.506 nan 8.310 nan 0.000 0.449 186 M N 0.499 119.986 119.600 -0.188 0.000 2.175 186 M HA 0.038 4.524 4.480 0.009 0.000 0.264 186 M C 2.118 178.285 176.300 -0.222 0.000 1.063 186 M CA 1.032 56.234 55.300 -0.163 0.000 1.119 186 M CB -0.262 32.253 32.600 -0.142 0.000 1.377 186 M HN 0.111 nan 8.290 nan 0.000 0.415 187 R N 0.384 120.702 120.500 -0.303 0.000 2.316 187 R HA 0.010 4.356 4.340 0.009 0.000 0.202 187 R C 1.876 177.991 176.300 -0.308 0.000 1.029 187 R CA 0.560 56.482 56.100 -0.296 0.000 1.018 187 R CB -0.448 29.608 30.300 -0.407 0.000 0.888 187 R HN 0.491 nan 8.270 nan 0.000 0.471 188 R N -0.080 120.119 120.500 -0.501 0.000 2.105 188 R HA -0.066 4.280 4.340 0.009 0.000 0.239 188 R C 2.119 178.217 176.300 -0.336 0.000 1.135 188 R CA 1.182 56.792 56.100 -0.816 0.000 0.967 188 R CB -0.151 29.454 30.300 -1.159 0.000 0.861 188 R HN 0.089 nan 8.270 nan 0.000 0.442 189 M N 0.403 119.874 119.600 -0.214 0.000 2.067 189 M HA -0.177 4.309 4.480 0.009 0.000 0.260 189 M C 2.183 178.407 176.300 -0.126 0.000 1.069 189 M CA 1.600 56.833 55.300 -0.113 0.000 1.117 189 M CB -0.931 31.608 32.600 -0.102 0.000 1.334 189 M HN 0.199 nan 8.290 nan 0.000 0.407 190 E N 0.172 120.217 120.200 -0.259 0.000 2.085 190 E HA -0.198 4.158 4.350 0.009 0.000 0.194 190 E C 2.038 178.548 176.600 -0.150 0.000 0.994 190 E CA 1.356 57.479 56.400 -0.461 0.000 0.801 190 E CB 0.014 29.217 29.700 -0.829 0.000 0.743 190 E HN 0.459 nan 8.360 nan 0.000 0.453 191 M N 0.007 119.591 119.600 -0.027 0.000 2.200 191 M HA -0.092 4.394 4.480 0.009 0.000 0.265 191 M C 2.258 178.752 176.300 0.323 0.000 1.066 191 M CA 1.050 56.478 55.300 0.213 0.000 1.127 191 M CB -0.085 32.680 32.600 0.275 0.000 1.379 191 M HN 0.184 nan 8.290 nan 0.000 0.420 192 I N -0.744 119.938 120.570 0.187 0.000 2.202 192 I HA -0.270 3.906 4.170 0.009 0.000 0.242 192 I C 2.746 179.018 176.117 0.257 0.000 1.091 192 I CA 1.200 62.690 61.300 0.317 0.000 1.368 192 I CB -0.434 37.709 38.000 0.240 0.000 1.058 192 I HN 0.284 nan 8.210 nan 0.000 0.410 193 S N 0.647 116.411 115.700 0.106 0.000 2.359 193 S HA -0.246 4.230 4.470 0.009 0.000 0.224 193 S C 1.775 176.369 174.600 -0.010 0.000 1.035 193 S CA 1.977 60.198 58.200 0.034 0.000 1.018 193 S CB -0.329 62.855 63.200 -0.025 0.000 0.876 193 S HN 0.360 nan 8.310 nan 0.000 0.448 194 D N 0.193 120.580 120.400 -0.021 0.000 2.123 194 D HA -0.050 4.595 4.640 0.009 0.000 0.196 194 D C 1.452 177.579 176.300 -0.289 0.000 0.992 194 D CA 1.131 55.047 54.000 -0.140 0.000 0.833 194 D CB -0.437 40.280 40.800 -0.139 0.000 0.954 194 D HN 0.511 nan 8.370 nan 0.000 0.455 195 F N 0.206 120.013 119.950 -0.239 0.000 2.615 195 F HA -0.023 4.509 4.527 0.008 0.000 0.297 195 F C 2.352 177.552 175.800 -0.999 0.000 1.124 195 F CA 0.032 57.643 58.000 -0.647 0.000 1.451 195 F CB -0.079 38.459 39.000 -0.770 0.000 1.103 195 F HN 0.015 nan 8.300 nan 0.000 0.569 196 C N -0.064 119.045 119.300 -0.318 0.000 2.413 196 C HA -0.158 4.308 4.460 0.009 0.000 0.276 196 C C 2.817 177.715 174.990 -0.153 0.000 1.236 196 C CA 0.972 59.933 59.018 -0.095 0.000 1.735 196 C CB -0.611 27.178 27.740 0.082 0.000 2.031 196 C HN 0.379 nan 8.230 nan 0.000 0.474 197 E N 0.481 120.578 120.200 -0.171 0.000 2.047 197 E HA -0.161 4.195 4.350 0.009 0.000 0.191 197 E C 2.224 178.696 176.600 -0.213 0.000 0.987 197 E CA 1.048 57.353 56.400 -0.159 0.000 0.799 197 E CB -0.441 29.170 29.700 -0.148 0.000 0.752 197 E HN 0.492 nan 8.360 nan 0.000 0.449 198 R N 0.216 120.512 120.500 -0.339 0.000 2.091 198 R HA -0.068 4.278 4.340 0.009 0.000 0.238 198 R C 1.975 178.131 176.300 -0.241 0.000 1.136 198 R CA 1.852 57.736 56.100 -0.359 0.000 0.959 198 R CB 0.191 30.099 30.300 -0.655 0.000 0.856 198 R HN 0.032 nan 8.270 nan 0.000 0.437 199 R N -4.010 116.312 120.500 -0.297 0.000 3.246 199 R HA 0.133 4.479 4.340 0.009 0.000 0.144 199 R C 1.745 178.018 176.300 -0.045 0.000 0.772 199 R CA 0.206 56.206 56.100 -0.165 0.000 1.364 199 R CB -0.133 30.080 30.300 -0.145 0.000 1.665 199 R HN 0.036 nan 8.270 nan 0.000 0.520 200 F N 2.139 122.016 119.950 -0.122 0.000 2.171 200 F HA -0.053 4.478 4.527 0.007 0.000 0.300 200 F C 2.209 177.982 175.800 -0.045 0.000 1.090 200 F CA 0.902 58.821 58.000 -0.135 0.000 1.293 200 F CB -0.856 38.049 39.000 -0.158 0.000 1.013 200 F HN -0.054 nan 8.300 nan 0.000 0.486 201 L N -0.085 121.207 121.223 0.116 0.000 2.042 201 L HA -0.241 4.105 4.340 0.009 0.000 0.210 201 L C 2.488 179.392 176.870 0.057 0.000 1.076 201 L CA 1.845 56.724 54.840 0.064 0.000 0.749 201 L CB -0.718 41.352 42.059 0.019 0.000 0.893 201 L HN 0.256 nan 8.230 nan 0.000 0.432 202 S N -1.977 113.757 115.700 0.056 0.000 2.501 202 S HA -0.017 4.459 4.470 0.009 0.000 0.220 202 S C 1.521 176.176 174.600 0.091 0.000 0.997 202 S CA 0.208 58.443 58.200 0.058 0.000 0.919 202 S CB 0.064 63.289 63.200 0.041 0.000 0.778 202 S HN 0.470 nan 8.310 nan 0.000 0.523 203 E N 0.714 120.993 120.200 0.130 0.000 2.340 203 E HA 0.211 4.566 4.350 0.009 0.000 0.198 203 E C 0.420 177.129 176.600 0.181 0.000 0.961 203 E CA 0.401 56.907 56.400 0.176 0.000 0.905 203 E CB 1.141 30.976 29.700 0.225 0.000 0.884 203 E HN 0.550 nan 8.360 nan 0.000 0.491 204 V N -1.960 118.048 119.914 0.157 0.000 3.130 204 V HA 0.341 4.466 4.120 0.009 0.000 0.310 204 V C -0.297 175.841 176.094 0.074 0.000 1.158 204 V CA -0.853 61.529 62.300 0.136 0.000 1.029 204 V CB 2.203 34.117 31.823 0.151 0.000 1.057 204 V HN -0.180 nan 8.190 nan 0.000 0.436 205 D N -0.319 120.116 120.400 0.058 0.000 2.323 205 D HA 0.177 4.822 4.640 0.009 0.000 0.218 205 D C -0.387 175.741 176.300 -0.287 0.000 0.973 205 D CA 1.606 55.546 54.000 -0.099 0.000 0.890 205 D CB 0.438 41.206 40.800 -0.053 0.000 1.011 205 D HN 0.639 nan 8.370 nan 0.000 0.499 206 Y N -0.253 120.085 120.300 0.065 0.000 2.536 206 Y HA 0.514 5.071 4.550 0.012 0.000 0.347 206 Y C -0.224 175.701 175.900 0.041 0.000 1.000 206 Y CA -0.844 57.294 58.100 0.063 0.000 1.051 206 Y CB 2.196 40.690 38.460 0.058 0.000 1.259 206 Y HN -0.328 nan 8.280 nan 0.000 0.468 207 L N 2.552 123.891 121.223 0.195 0.000 2.362 207 L HA 0.720 5.065 4.340 0.009 0.000 0.275 207 L C -1.339 175.581 176.870 0.084 0.000 0.998 207 L CA -1.045 53.828 54.840 0.054 0.000 0.820 207 L CB 1.934 43.961 42.059 -0.054 0.000 1.270 207 L HN 0.339 nan 8.230 nan 0.000 0.415 208 V N 1.874 121.829 119.914 0.068 0.000 2.487 208 V HA 0.374 4.500 4.120 0.009 0.000 0.298 208 V C -0.640 175.360 176.094 -0.156 0.000 1.028 208 V CA -0.546 61.806 62.300 0.087 0.000 0.860 208 V CB 1.762 33.761 31.823 0.294 0.000 0.991 208 V HN 0.806 nan 8.190 nan 0.000 0.427 209 C N 5.659 124.727 119.300 -0.386 0.000 2.316 209 C HA 0.789 5.255 4.460 0.009 0.000 0.324 209 C C 0.137 174.854 174.990 -0.456 0.000 1.226 209 C CA -0.766 57.937 59.018 -0.525 0.000 1.450 209 C CB 0.423 27.538 27.740 -1.043 0.000 2.123 209 C HN 0.784 nan 8.230 nan 0.000 0.454 210 V N -0.058 119.720 119.914 -0.226 0.000 3.102 210 V HA 0.690 4.815 4.120 0.009 0.000 0.312 210 V C -0.732 175.372 176.094 0.017 0.000 1.135 210 V CA -0.610 61.625 62.300 -0.109 0.000 1.022 210 V CB 1.563 33.273 31.823 -0.189 0.000 1.056 210 V HN 0.566 nan 8.190 nan 0.000 0.436 211 D N 0.627 121.080 120.400 0.088 0.000 2.382 211 D HA 0.282 4.928 4.640 0.009 0.000 0.240 211 D C 0.650 176.930 176.300 -0.034 0.000 1.146 211 D CA 0.248 54.259 54.000 0.017 0.000 0.897 211 D CB 1.932 42.732 40.800 -0.000 0.000 1.197 211 D HN 0.492 nan 8.370 nan 0.000 0.432 212 V N 1.442 121.256 119.914 -0.166 0.000 3.052 212 V HA -0.074 4.051 4.120 0.009 0.000 0.254 212 V C 0.448 176.424 176.094 -0.197 0.000 1.100 212 V CA 0.717 62.835 62.300 -0.303 0.000 1.112 212 V CB -0.187 31.524 31.823 -0.186 0.000 0.738 212 V HN 0.571 nan 8.190 nan 0.000 0.469 213 D N 0.995 121.143 120.400 -0.419 0.000 3.032 213 D HA 0.138 4.784 4.640 0.009 0.000 0.241 213 D C 0.050 176.098 176.300 -0.421 0.000 1.196 213 D CA 0.142 53.604 54.000 -0.896 0.000 0.927 213 D CB 0.044 40.202 40.800 -1.070 0.000 1.129 213 D HN 0.277 nan 8.370 nan 0.000 0.458 214 M N 0.651 120.135 119.600 -0.193 0.000 2.644 214 M HA 0.339 4.824 4.480 0.009 0.000 0.273 214 M C -0.710 175.515 176.300 -0.124 0.000 1.253 214 M CA -0.523 54.570 55.300 -0.345 0.000 0.852 214 M CB 2.545 34.662 32.600 -0.805 0.000 1.708 214 M HN 0.203 nan 8.290 nan 0.000 0.471 215 E N 0.476 120.509 120.200 -0.277 0.000 2.340 215 E HA 0.689 5.045 4.350 0.009 0.000 0.273 215 E C -1.731 174.811 176.600 -0.097 0.000 0.891 215 E CA -0.673 55.692 56.400 -0.059 0.000 0.757 215 E CB 1.938 31.660 29.700 0.038 0.000 1.231 215 E HN 0.326 nan 8.360 nan 0.000 0.439 216 F N 1.440 121.473 119.950 0.139 0.000 2.427 216 F HA 0.346 4.878 4.527 0.009 0.000 0.352 216 F C 1.532 177.331 175.800 -0.001 0.000 1.100 216 F CA -0.332 57.765 58.000 0.162 0.000 1.191 216 F CB 1.048 40.151 39.000 0.171 0.000 1.128 216 F HN 0.437 nan 8.300 nan 0.000 0.533 217 R N 0.462 120.918 120.500 -0.074 0.000 2.487 217 R HA 0.192 4.538 4.340 0.009 0.000 0.272 217 R C -0.536 175.381 176.300 -0.638 0.000 0.928 217 R CA 0.013 55.960 56.100 -0.256 0.000 1.077 217 R CB 0.591 30.802 30.300 -0.149 0.000 1.265 217 R HN 0.576 nan 8.270 nan 0.000 0.537 218 D N -0.771 119.195 120.400 -0.724 0.000 2.713 218 D HA 0.024 4.669 4.640 0.009 0.000 0.306 218 D C -1.414 174.821 176.300 -0.109 0.000 1.299 218 D CA -0.769 52.953 54.000 -0.463 0.000 0.823 218 D CB 0.994 41.700 40.800 -0.157 0.000 1.353 218 D HN -0.010 nan 8.370 nan 0.000 0.447 219 H N -0.070 119.027 119.070 0.046 0.000 3.167 219 H HA 0.314 4.875 4.556 0.009 0.000 0.306 219 H C -0.806 174.596 175.328 0.123 0.000 0.965 219 H CA 0.777 56.907 56.048 0.137 0.000 1.408 219 H CB 0.251 30.092 29.762 0.131 0.000 1.406 219 H HN -0.069 nan 8.280 nan 0.000 0.576 220 V N 6.320 126.096 119.914 -0.230 0.000 2.380 220 V HA 0.509 4.634 4.120 0.009 0.000 0.286 220 V C 0.707 176.485 176.094 -0.528 0.000 1.015 220 V CA 0.212 62.465 62.300 -0.078 0.000 0.834 220 V CB 1.170 33.240 31.823 0.410 0.000 1.009 220 V HN 1.039 nan 8.190 nan 0.000 0.428 221 G N 2.211 110.644 108.800 -0.612 0.000 3.243 221 G HA2 0.511 4.476 3.960 0.009 0.000 0.248 221 G HA3 0.511 4.476 3.960 0.009 0.000 0.248 221 G C 0.846 175.416 174.900 -0.549 0.000 1.267 221 G CA 0.230 44.959 45.100 -0.619 0.000 0.906 221 G HN 0.792 nan 8.290 nan 0.000 0.592 222 V N -0.373 119.194 119.914 -0.578 0.000 3.078 222 V HA -0.011 4.114 4.120 0.009 0.000 0.265 222 V C 2.242 177.864 176.094 -0.787 0.000 1.122 222 V CA 2.198 63.962 62.300 -0.894 0.000 1.141 222 V CB -0.568 30.593 31.823 -1.102 0.000 0.735 222 V HN 0.728 nan 8.190 nan 0.000 0.498 223 E N 2.954 122.806 120.200 -0.580 0.000 2.267 223 E HA -0.270 4.086 4.350 0.009 0.000 0.197 223 E C 1.995 178.199 176.600 -0.660 0.000 0.998 223 E CA 2.255 58.252 56.400 -0.671 0.000 0.830 223 E CB -0.722 28.216 29.700 -1.269 0.000 0.751 223 E HN 0.884 nan 8.360 nan 0.000 0.491 224 I N -1.523 118.609 120.570 -0.729 0.000 3.251 224 I HA 0.146 4.321 4.170 0.009 0.000 0.277 224 I C 0.839 176.475 176.117 -0.801 0.000 1.268 224 I CA -0.207 60.559 61.300 -0.890 0.000 1.449 224 I CB -0.092 37.255 38.000 -1.088 0.000 1.083 224 I HN -0.152 nan 8.210 nan 0.000 0.464 225 L N 1.914 122.692 121.223 -0.742 0.000 2.380 225 L HA 0.457 4.803 4.340 0.009 0.000 0.273 225 L C 0.218 176.907 176.870 -0.301 0.000 1.138 225 L CA 0.258 54.657 54.840 -0.734 0.000 0.832 225 L CB 1.093 42.285 42.059 -1.445 0.000 1.124 225 L HN 0.229 nan 8.230 nan 0.000 0.454 226 T N 1.775 116.339 114.554 0.016 0.000 2.726 226 T HA 0.199 4.554 4.350 0.009 0.000 0.314 226 T C -2.399 172.553 174.700 0.420 0.000 1.836 226 T CA -0.653 61.599 62.100 0.253 0.000 0.999 226 T CB 1.367 70.333 68.868 0.164 0.000 1.800 226 T HN 0.195 nan 8.240 nan 0.000 0.507 227 P HA 0.132 nan 4.420 nan 0.000 0.216 227 P C -0.242 177.194 177.300 0.227 0.000 1.150 227 P CA 0.751 64.008 63.100 0.262 0.000 0.837 227 P CB 0.174 31.983 31.700 0.181 0.000 0.786 228 L N -1.142 120.215 121.223 0.224 0.000 2.543 228 L HA 0.494 4.840 4.340 0.009 0.000 0.265 228 L C -1.520 175.473 176.870 0.205 0.000 0.945 228 L CA -1.250 53.681 54.840 0.152 0.000 0.869 228 L CB 0.988 43.119 42.059 0.120 0.000 1.294 228 L HN -0.151 nan 8.230 nan 0.000 0.405 229 F N 2.416 122.413 119.950 0.079 0.000 2.576 229 F HA 1.017 5.548 4.527 0.007 0.000 0.313 229 F C 0.003 175.804 175.800 0.003 0.000 1.078 229 F CA -0.550 57.459 58.000 0.015 0.000 0.921 229 F CB 1.619 40.582 39.000 -0.061 0.000 1.232 229 F HN 0.622 nan 8.300 nan 0.000 0.459 230 G N 0.446 109.321 108.800 0.125 0.000 2.600 230 G HA2 0.631 4.596 3.960 0.009 0.000 0.303 230 G HA3 0.631 4.596 3.960 0.009 0.000 0.303 230 G C -1.704 173.336 174.900 0.234 0.000 1.253 230 G CA -1.108 44.022 45.100 0.049 0.000 0.974 230 G HN 0.764 nan 8.290 nan 0.000 0.483 231 T N 0.844 115.555 114.554 0.261 0.000 2.861 231 T HA 0.409 4.764 4.350 0.009 0.000 0.287 231 T C 0.106 174.918 174.700 0.188 0.000 1.003 231 T CA -0.351 61.807 62.100 0.097 0.000 0.977 231 T CB 1.368 70.221 68.868 -0.025 0.000 0.996 231 T HN 0.343 nan 8.240 nan 0.000 0.448 232 L N 4.005 125.251 121.223 0.038 0.000 2.477 232 L HA 0.144 4.490 4.340 0.009 0.000 0.272 232 L C 1.125 178.126 176.870 0.218 0.000 1.157 232 L CA -0.491 54.389 54.840 0.067 0.000 0.889 232 L CB 0.004 42.044 42.059 -0.031 0.000 1.158 232 L HN 0.617 nan 8.230 nan 0.000 0.473 233 H N 7.322 126.521 119.070 0.215 0.000 2.964 233 H HA 0.043 4.604 4.556 0.009 0.000 0.328 233 H C -1.675 173.865 175.328 0.353 0.000 1.030 233 H CA -1.498 54.731 56.048 0.300 0.000 1.445 233 H CB 1.527 31.557 29.762 0.446 0.000 1.449 233 H HN 0.408 nan 8.280 nan 0.000 0.581 234 P HA -0.052 nan 4.420 nan 0.000 0.226 234 P C 1.153 178.646 177.300 0.321 0.000 1.153 234 P CA 1.213 64.488 63.100 0.292 0.000 0.777 234 P CB 0.062 31.650 31.700 -0.187 0.000 0.794 235 G N -1.888 107.173 108.800 0.435 0.000 2.712 235 G HA2 -0.040 3.925 3.960 0.009 0.000 0.212 235 G HA3 -0.040 3.925 3.960 0.009 0.000 0.212 235 G C 0.650 175.234 174.900 -0.527 0.000 1.142 235 G CA 0.107 45.132 45.100 -0.125 0.000 0.789 235 G HN 0.204 nan 8.290 nan 0.000 0.535 236 F N -1.164 118.876 119.950 0.150 0.000 2.856 236 F HA 0.190 4.723 4.527 0.009 0.000 0.338 236 F C 1.655 177.565 175.800 0.183 0.000 1.100 236 F CA -1.244 56.793 58.000 0.062 0.000 1.150 236 F CB 0.010 38.943 39.000 -0.111 0.000 1.101 236 F HN 0.217 nan 8.300 nan 0.000 0.548 237 Y N -0.745 119.766 120.300 0.352 0.000 2.333 237 Y HA 0.118 4.674 4.550 0.009 0.000 0.290 237 Y C 1.853 177.965 175.900 0.352 0.000 1.144 237 Y CA 1.324 59.632 58.100 0.348 0.000 1.228 237 Y CB -1.093 37.560 38.460 0.322 0.000 0.985 237 Y HN -0.009 nan 8.280 nan 0.000 0.542 238 G N -0.037 108.602 108.800 -0.268 0.000 3.189 238 G HA2 0.197 4.163 3.960 0.009 0.000 0.225 238 G HA3 0.197 4.163 3.960 0.009 0.000 0.225 238 G C -0.135 174.777 174.900 0.020 0.000 1.159 238 G CA -0.106 44.927 45.100 -0.112 0.000 0.763 238 G HN 0.283 nan 8.290 nan 0.000 0.549 239 S N 0.241 116.028 115.700 0.145 0.000 2.646 239 S HA 0.530 5.006 4.470 0.009 0.000 0.276 239 S C 0.594 175.205 174.600 0.018 0.000 1.222 239 S CA -0.528 57.748 58.200 0.126 0.000 1.014 239 S CB 1.567 64.929 63.200 0.271 0.000 0.991 239 S HN 0.477 nan 8.310 nan 0.000 0.533 240 S N 1.217 116.826 115.700 -0.151 0.000 2.603 240 S HA 0.195 4.671 4.470 0.009 0.000 0.268 240 S C 1.224 175.347 174.600 -0.795 0.000 1.317 240 S CA -0.712 57.295 58.200 -0.321 0.000 1.012 240 S CB 0.525 63.608 63.200 -0.196 0.000 0.926 240 S HN 0.796 nan 8.310 nan 0.000 0.539 241 R N 0.969 120.923 120.500 -0.910 0.000 2.120 241 R HA -0.090 4.256 4.340 0.009 0.000 0.234 241 R C 1.305 177.190 176.300 -0.691 0.000 1.123 241 R CA 1.611 56.947 56.100 -1.273 0.000 0.975 241 R CB -0.754 29.252 30.300 -0.491 0.000 0.866 241 R HN 0.641 nan 8.270 nan 0.000 0.446 242 E N 1.346 121.322 120.200 -0.373 0.000 2.209 242 E HA -0.122 4.234 4.350 0.009 0.000 0.196 242 E C 1.885 178.386 176.600 -0.166 0.000 0.993 242 E CA 1.647 57.933 56.400 -0.190 0.000 0.819 242 E CB -0.139 29.489 29.700 -0.120 0.000 0.745 242 E HN 0.571 nan 8.360 nan 0.000 0.477 243 A N 0.066 122.754 122.820 -0.220 0.000 2.132 243 A HA 0.077 4.403 4.320 0.009 0.000 0.213 243 A C 0.098 177.688 177.584 0.011 0.000 1.154 243 A CA -0.215 51.782 52.037 -0.066 0.000 0.753 243 A CB -0.150 18.840 19.000 -0.017 0.000 0.826 243 A HN 0.058 nan 8.150 nan 0.000 0.469 244 F N 1.518 121.290 119.950 -0.297 0.000 2.607 244 F HA 0.110 4.642 4.527 0.009 0.000 0.374 244 F C 1.739 177.118 175.800 -0.702 0.000 1.104 244 F CA 0.423 57.970 58.000 -0.756 0.000 1.296 244 F CB 0.072 38.441 39.000 -1.053 0.000 1.085 244 F HN 0.136 nan 8.300 nan 0.000 0.584 245 T N 1.187 115.232 114.554 -0.848 0.000 3.467 245 T HA 0.170 4.525 4.350 0.009 0.000 0.232 245 T C 0.056 174.822 174.700 0.110 0.000 0.876 245 T CA -0.501 61.426 62.100 -0.289 0.000 0.939 245 T CB -1.369 67.382 68.868 -0.195 0.000 1.165 245 T HN 0.158 nan 8.240 nan 0.000 0.615 246 Y N 1.511 121.919 120.300 0.180 0.000 2.607 246 Y HA 0.289 4.844 4.550 0.009 0.000 0.348 246 Y C 1.030 177.016 175.900 0.142 0.000 1.261 246 Y CA -1.276 56.952 58.100 0.213 0.000 1.480 246 Y CB 0.170 38.716 38.460 0.143 0.000 1.358 246 Y HN 0.355 nan 8.280 nan 0.000 0.630 247 E N 1.652 122.009 120.200 0.261 0.000 2.415 247 E HA 0.018 4.374 4.350 0.009 0.000 0.260 247 E C 0.106 176.829 176.600 0.205 0.000 1.016 247 E CA 0.137 56.621 56.400 0.141 0.000 0.924 247 E CB 0.411 30.125 29.700 0.024 0.000 0.961 247 E HN 0.382 nan 8.360 nan 0.000 0.459 248 R N 3.806 124.430 120.500 0.207 0.000 2.397 248 R HA 0.192 4.538 4.340 0.009 0.000 0.241 248 R C -0.062 176.420 176.300 0.303 0.000 0.914 248 R CA -0.022 56.256 56.100 0.296 0.000 1.071 248 R CB 0.103 30.518 30.300 0.192 0.000 1.116 248 R HN 0.385 nan 8.270 nan 0.000 0.524 249 R N 1.402 121.992 120.500 0.151 0.000 2.202 249 R HA 0.189 4.535 4.340 0.009 0.000 0.334 249 R C -1.727 174.434 176.300 -0.233 0.000 1.036 249 R CA -1.694 54.381 56.100 -0.042 0.000 0.878 249 R CB 0.962 31.237 30.300 -0.043 0.000 1.067 249 R HN -0.181 nan 8.270 nan 0.000 0.457 250 P HA -0.204 nan 4.420 nan 0.000 0.221 250 P C 0.701 177.787 177.300 -0.357 0.000 1.145 250 P CA 0.983 63.511 63.100 -0.954 0.000 0.795 250 P CB 0.296 31.500 31.700 -0.826 0.000 0.775 251 Q N -0.675 118.998 119.800 -0.211 0.000 2.364 251 Q HA -0.029 4.317 4.340 0.009 0.000 0.207 251 Q C 0.953 176.916 176.000 -0.061 0.000 0.970 251 Q CA 0.860 56.596 55.803 -0.112 0.000 0.888 251 Q CB -0.992 27.695 28.738 -0.085 0.000 0.951 251 Q HN 0.179 nan 8.270 nan 0.000 0.469 252 S N 0.455 116.129 115.700 -0.045 0.000 2.554 252 S HA 0.127 4.603 4.470 0.009 0.000 0.278 252 S C 0.926 175.551 174.600 0.042 0.000 1.242 252 S CA -0.560 57.642 58.200 0.004 0.000 1.051 252 S CB 1.204 64.399 63.200 -0.007 0.000 0.986 252 S HN 0.052 nan 8.310 nan 0.000 0.502 253 Q N 2.830 122.671 119.800 0.068 0.000 2.364 253 Q HA -0.009 4.336 4.340 0.009 0.000 0.209 253 Q C 1.813 177.843 176.000 0.050 0.000 0.977 253 Q CA 1.384 57.240 55.803 0.088 0.000 0.885 253 Q CB -0.596 28.223 28.738 0.134 0.000 0.941 253 Q HN 0.803 nan 8.270 nan 0.000 0.464 254 A N -0.353 122.418 122.820 -0.082 0.000 2.251 254 A HA -0.021 4.305 4.320 0.009 0.000 0.209 254 A C 0.357 177.891 177.584 -0.084 0.000 1.187 254 A CA -0.491 51.409 52.037 -0.228 0.000 0.823 254 A CB -0.433 18.164 19.000 -0.672 0.000 0.846 254 A HN 0.280 nan 8.150 nan 0.000 0.486 255 Y N 0.979 121.213 120.300 -0.111 0.000 2.805 255 Y HA 0.237 4.793 4.550 0.009 0.000 0.331 255 Y C -0.342 175.508 175.900 -0.084 0.000 1.241 255 Y CA -0.022 58.036 58.100 -0.069 0.000 1.546 255 Y CB -0.127 38.306 38.460 -0.045 0.000 1.248 255 Y HN 0.228 nan 8.280 nan 0.000 0.559 256 I N 9.408 129.626 120.570 -0.587 0.000 2.478 256 I HA 0.321 4.496 4.170 0.009 0.000 0.287 256 I C -2.331 173.377 176.117 -0.683 0.000 1.042 256 I CA -2.337 58.556 61.300 -0.680 0.000 1.067 256 I CB 1.999 39.659 38.000 -0.568 0.000 1.233 256 I HN 0.504 nan 8.210 nan 0.000 0.431 257 P HA 0.099 nan 4.420 nan 0.000 0.270 257 P C 0.332 177.597 177.300 -0.058 0.000 1.223 257 P CA -0.449 62.476 63.100 -0.292 0.000 0.785 257 P CB 0.732 32.334 31.700 -0.164 0.000 0.923 258 K N 1.314 121.724 120.400 0.018 0.000 2.281 258 K HA -0.137 4.188 4.320 0.009 0.000 0.203 258 K C 0.767 177.372 176.600 0.008 0.000 1.046 258 K CA 1.528 57.833 56.287 0.029 0.000 0.938 258 K CB -0.620 31.894 32.500 0.024 0.000 0.737 258 K HN 0.609 nan 8.250 nan 0.000 0.458 259 D N -0.196 120.204 120.400 -0.001 0.000 2.342 259 D HA 0.022 4.668 4.640 0.009 0.000 0.221 259 D C -0.044 176.254 176.300 -0.005 0.000 1.101 259 D CA -0.008 53.988 54.000 -0.008 0.000 0.837 259 D CB 0.026 40.822 40.800 -0.007 0.000 0.938 259 D HN 0.090 nan 8.370 nan 0.000 0.508 260 E N -0.490 119.715 120.200 0.007 0.000 2.299 260 E HA 0.658 5.013 4.350 0.009 0.000 0.265 260 E C -0.392 176.287 176.600 0.131 0.000 0.911 260 E CA -1.237 55.170 56.400 0.012 0.000 0.789 260 E CB 2.198 31.856 29.700 -0.070 0.000 1.246 260 E HN 0.183 nan 8.360 nan 0.000 0.427 261 G N 1.699 110.582 108.800 0.138 0.000 2.801 261 G HA2 -0.078 3.887 3.960 0.009 0.000 0.648 261 G HA3 -0.078 3.887 3.960 0.009 0.000 0.648 261 G C -0.574 174.478 174.900 0.252 0.000 1.415 261 G CA -0.708 44.598 45.100 0.343 0.000 0.887 261 G HN 0.505 nan 8.290 nan 0.000 0.627 262 D N 0.349 120.867 120.400 0.196 0.000 2.414 262 D HA 0.255 4.900 4.640 0.009 0.000 0.237 262 D C 0.686 176.791 176.300 -0.324 0.000 0.975 262 D CA 1.295 55.223 54.000 -0.120 0.000 0.917 262 D CB 0.340 41.139 40.800 -0.001 0.000 1.061 262 D HN 0.353 nan 8.370 nan 0.000 0.480 263 F N -1.339 118.738 119.950 0.212 0.000 2.643 263 F HA 0.314 4.846 4.527 0.008 0.000 0.314 263 F C -0.966 174.421 175.800 -0.688 0.000 1.096 263 F CA -1.363 56.516 58.000 -0.203 0.000 0.953 263 F CB 1.781 40.472 39.000 -0.515 0.000 1.345 263 F HN -0.298 nan 8.300 nan 0.000 0.468 264 Y N 2.078 121.780 120.300 -0.995 0.000 2.434 264 Y HA 0.466 5.022 4.550 0.010 0.000 0.341 264 Y C -1.235 174.459 175.900 -0.343 0.000 0.965 264 Y CA -1.048 56.525 58.100 -0.878 0.000 1.205 264 Y CB 0.127 37.761 38.460 -1.377 0.000 1.121 264 Y HN 0.364 nan 8.280 nan 0.000 0.507 265 Y N 3.044 123.144 120.300 -0.333 0.000 2.320 265 Y HA 0.509 5.065 4.550 0.011 0.000 0.324 265 Y C 0.987 176.807 175.900 -0.133 0.000 1.190 265 Y CA -0.649 57.387 58.100 -0.106 0.000 1.215 265 Y CB 1.261 39.702 38.460 -0.031 0.000 1.221 265 Y HN 0.743 nan 8.280 nan 0.000 0.486 266 G N 0.298 109.262 108.800 0.272 0.000 2.353 266 G HA2 0.358 4.324 3.960 0.009 0.000 0.284 266 G HA3 0.358 4.324 3.960 0.009 0.000 0.284 266 G C 0.911 175.970 174.900 0.266 0.000 1.172 266 G CA -0.226 45.046 45.100 0.286 0.000 0.854 266 G HN 0.969 nan 8.290 nan 0.000 0.485 267 G N 1.479 110.419 108.800 0.233 0.000 2.498 267 G HA2 0.074 4.040 3.960 0.009 0.000 0.219 267 G HA3 0.074 4.040 3.960 0.009 0.000 0.219 267 G C 1.571 176.673 174.900 0.336 0.000 1.119 267 G CA 1.213 46.463 45.100 0.250 0.000 0.766 267 G HN 0.906 nan 8.290 nan 0.000 0.552 268 A N -0.790 122.204 122.820 0.289 0.000 2.238 268 A HA 0.500 4.825 4.320 0.009 0.000 0.208 268 A C 0.142 177.948 177.584 0.371 0.000 1.177 268 A CA 0.147 52.342 52.037 0.263 0.000 0.804 268 A CB -0.037 19.069 19.000 0.178 0.000 0.823 268 A HN 0.340 nan 8.150 nan 0.000 0.482 269 F N 0.382 120.482 119.950 0.249 0.000 3.395 269 F HA 0.468 5.000 4.527 0.008 0.000 0.382 269 F C -1.361 174.590 175.800 0.250 0.000 1.264 269 F CA -2.517 55.605 58.000 0.204 0.000 1.277 269 F CB 0.449 39.616 39.000 0.279 0.000 1.780 269 F HN 0.166 nan 8.300 nan 0.000 0.691 270 F N 2.137 122.316 119.950 0.382 0.000 2.692 270 F HA 1.050 5.582 4.527 0.007 0.000 0.320 270 F C -0.217 175.271 175.800 -0.519 0.000 1.123 270 F CA -0.802 57.128 58.000 -0.116 0.000 0.961 270 F CB 1.593 40.489 39.000 -0.173 0.000 1.383 270 F HN 0.663 nan 8.300 nan 0.000 0.483 271 G N -1.108 107.018 108.800 -1.122 0.000 2.325 271 G HA2 0.667 4.632 3.960 0.009 0.000 0.295 271 G HA3 0.667 4.632 3.960 0.009 0.000 0.295 271 G C -0.863 173.626 174.900 -0.684 0.000 1.274 271 G CA 0.070 44.628 45.100 -0.903 0.000 0.857 271 G HN 2.157 nan 8.290 nan 0.000 0.499 272 G N -1.346 107.428 108.800 -0.044 0.000 2.352 272 G HA2 0.597 4.563 3.960 0.009 0.000 0.283 272 G HA3 0.597 4.563 3.960 0.009 0.000 0.283 272 G C 0.098 175.197 174.900 0.331 0.000 1.308 272 G CA 0.775 46.011 45.100 0.227 0.000 0.892 272 G HN 2.188 nan 8.290 nan 0.000 0.504 273 S N -0.695 115.138 115.700 0.222 0.000 2.584 273 S HA 0.358 4.834 4.470 0.009 0.000 0.270 273 S C 1.643 176.241 174.600 -0.003 0.000 1.346 273 S CA 0.273 58.445 58.200 -0.046 0.000 1.018 273 S CB 1.446 64.591 63.200 -0.092 0.000 0.899 273 S HN 1.429 nan 8.310 nan 0.000 0.542 274 V N 1.976 121.864 119.914 -0.044 0.000 2.332 274 V HA -0.239 3.886 4.120 0.009 0.000 0.248 274 V C 2.934 179.047 176.094 0.031 0.000 1.055 274 V CA 2.419 64.735 62.300 0.026 0.000 1.038 274 V CB -1.351 30.499 31.823 0.046 0.000 0.651 274 V HN 1.033 nan 8.190 nan 0.000 0.450 275 Q N -0.296 119.508 119.800 0.007 0.000 2.096 275 Q HA -0.249 4.096 4.340 0.009 0.000 0.204 275 Q C 2.242 178.255 176.000 0.021 0.000 0.982 275 Q CA 1.931 57.743 55.803 0.014 0.000 0.850 275 Q CB -0.086 28.657 28.738 0.008 0.000 0.901 275 Q HN 0.607 nan 8.270 nan 0.000 0.422 276 E N -0.306 119.913 120.200 0.031 0.000 2.152 276 E HA -0.104 4.252 4.350 0.009 0.000 0.192 276 E C 2.129 178.733 176.600 0.006 0.000 0.983 276 E CA 0.970 57.394 56.400 0.040 0.000 0.818 276 E CB 0.004 29.747 29.700 0.071 0.000 0.758 276 E HN 0.273 nan 8.360 nan 0.000 0.467 277 V N 1.336 121.264 119.914 0.023 0.000 2.453 277 V HA -0.230 3.896 4.120 0.009 0.000 0.247 277 V C 2.605 178.704 176.094 0.008 0.000 1.048 277 V CA 1.714 64.033 62.300 0.031 0.000 1.049 277 V CB -0.451 31.418 31.823 0.076 0.000 0.672 277 V HN 0.250 nan 8.190 nan 0.000 0.457 278 Q N 0.112 119.926 119.800 0.023 0.000 2.084 278 Q HA -0.235 4.111 4.340 0.009 0.000 0.202 278 Q C 2.460 178.429 176.000 -0.052 0.000 0.978 278 Q CA 1.799 57.607 55.803 0.008 0.000 0.844 278 Q CB -0.046 28.704 28.738 0.019 0.000 0.898 278 Q HN 0.543 nan 8.270 nan 0.000 0.426 279 R N 0.128 120.592 120.500 -0.060 0.000 2.073 279 R HA -0.141 4.205 4.340 0.009 0.000 0.234 279 R C 2.500 178.631 176.300 -0.283 0.000 1.134 279 R CA 1.554 57.602 56.100 -0.087 0.000 0.952 279 R CB -0.460 29.837 30.300 -0.005 0.000 0.850 279 R HN 0.360 nan 8.270 nan 0.000 0.433 280 L N 0.739 121.672 121.223 -0.483 0.000 2.017 280 L HA -0.189 4.156 4.340 0.009 0.000 0.208 280 L C 2.443 178.899 176.870 -0.691 0.000 1.073 280 L CA 2.137 56.304 54.840 -1.122 0.000 0.745 280 L CB -0.534 40.991 42.059 -0.889 0.000 0.894 280 L HN 0.357 nan 8.230 nan 0.000 0.432 281 T N -2.790 111.560 114.554 -0.340 0.000 2.777 281 T HA -0.244 4.112 4.350 0.009 0.000 0.266 281 T C 2.016 176.634 174.700 -0.137 0.000 1.040 281 T CA 1.201 63.186 62.100 -0.193 0.000 1.141 281 T CB -0.481 68.369 68.868 -0.031 0.000 0.868 281 T HN 0.369 nan 8.240 nan 0.000 0.444 282 R N 1.434 121.866 120.500 -0.112 0.000 2.083 282 R HA -0.006 4.339 4.340 0.009 0.000 0.237 282 R C 2.746 179.011 176.300 -0.059 0.000 1.137 282 R CA 1.529 57.601 56.100 -0.047 0.000 0.951 282 R CB -0.833 29.445 30.300 -0.037 0.000 0.851 282 R HN 0.488 nan 8.270 nan 0.000 0.434 283 A N 0.293 123.034 122.820 -0.133 0.000 1.902 283 A HA -0.182 4.144 4.320 0.009 0.000 0.217 283 A C 2.497 180.024 177.584 -0.096 0.000 1.181 283 A CA 1.614 53.601 52.037 -0.084 0.000 0.623 283 A CB -0.911 18.071 19.000 -0.030 0.000 0.818 283 A HN 0.605 nan 8.150 nan 0.000 0.443 284 C N -1.848 117.341 119.300 -0.186 0.000 2.446 284 C HA -0.049 4.417 4.460 0.009 0.000 0.277 284 C C 2.642 177.506 174.990 -0.210 0.000 1.275 284 C CA 1.232 60.144 59.018 -0.177 0.000 1.727 284 C CB -1.447 26.160 27.740 -0.222 0.000 2.010 284 C HN 0.840 nan 8.230 nan 0.000 0.486 285 H N 1.004 119.942 119.070 -0.220 0.000 2.319 285 H HA -0.147 4.414 4.556 0.009 0.000 0.299 285 H C 2.205 177.428 175.328 -0.175 0.000 1.092 285 H CA 2.073 58.001 56.048 -0.199 0.000 1.302 285 H CB -0.364 29.313 29.762 -0.142 0.000 1.373 285 H HN 0.524 nan 8.280 nan 0.000 0.497 286 Q N -0.270 119.387 119.800 -0.239 0.000 2.061 286 Q HA -0.165 4.180 4.340 0.009 0.000 0.204 286 Q C 2.578 178.440 176.000 -0.231 0.000 0.984 286 Q CA 1.492 57.148 55.803 -0.246 0.000 0.846 286 Q CB -0.248 28.430 28.738 -0.099 0.000 0.902 286 Q HN 0.625 nan 8.270 nan 0.000 0.421 287 A N 0.716 123.429 122.820 -0.178 0.000 1.908 287 A HA -0.211 4.114 4.320 0.009 0.000 0.218 287 A C 2.061 179.507 177.584 -0.230 0.000 1.181 287 A CA 1.572 53.541 52.037 -0.114 0.000 0.627 287 A CB -0.538 18.484 19.000 0.036 0.000 0.818 287 A HN 0.316 nan 8.150 nan 0.000 0.445 288 M N -1.310 117.992 119.600 -0.497 0.000 2.159 288 M HA -0.152 4.334 4.480 0.009 0.000 0.263 288 M C 2.175 178.307 176.300 -0.281 0.000 1.063 288 M CA 1.264 56.285 55.300 -0.464 0.000 1.110 288 M CB -0.378 31.933 32.600 -0.482 0.000 1.374 288 M HN 0.319 nan 8.290 nan 0.000 0.411 289 M N -0.504 118.884 119.600 -0.353 0.000 2.175 289 M HA -0.100 4.386 4.480 0.009 0.000 0.264 289 M C 2.228 178.432 176.300 -0.159 0.000 1.063 289 M CA 1.276 56.411 55.300 -0.276 0.000 1.119 289 M CB -1.148 31.233 32.600 -0.365 0.000 1.377 289 M HN 0.133 nan 8.290 nan 0.000 0.415 290 V N 0.621 120.453 119.914 -0.136 0.000 2.295 290 V HA -0.259 3.866 4.120 0.009 0.000 0.246 290 V C 1.938 178.002 176.094 -0.050 0.000 1.049 290 V CA 1.873 64.128 62.300 -0.074 0.000 1.024 290 V CB -0.742 31.052 31.823 -0.049 0.000 0.648 290 V HN 0.302 nan 8.190 nan 0.000 0.447 291 D N -0.531 119.847 120.400 -0.037 0.000 2.104 291 D HA -0.219 4.426 4.640 0.009 0.000 0.194 291 D C 2.207 178.488 176.300 -0.033 0.000 0.994 291 D CA 1.595 55.590 54.000 -0.008 0.000 0.830 291 D CB -0.238 40.592 40.800 0.050 0.000 0.959 291 D HN 0.512 nan 8.370 nan 0.000 0.452 292 Q N -0.025 119.740 119.800 -0.059 0.000 2.096 292 Q HA -0.163 4.183 4.340 0.009 0.000 0.204 292 Q C 1.985 177.956 176.000 -0.047 0.000 0.982 292 Q CA 1.682 57.450 55.803 -0.058 0.000 0.850 292 Q CB -0.120 28.572 28.738 -0.077 0.000 0.901 292 Q HN 0.239 nan 8.270 nan 0.000 0.422 293 A N 0.746 123.536 122.820 -0.050 0.000 2.019 293 A HA -0.139 4.187 4.320 0.009 0.000 0.219 293 A C 1.532 179.096 177.584 -0.032 0.000 1.164 293 A CA 1.423 53.436 52.037 -0.040 0.000 0.644 293 A CB -0.291 18.684 19.000 -0.042 0.000 0.805 293 A HN 0.415 nan 8.150 nan 0.000 0.449 294 N N -0.652 118.028 118.700 -0.032 0.000 2.336 294 N HA 0.151 4.896 4.740 0.009 0.000 0.189 294 N C 0.930 176.423 175.510 -0.028 0.000 1.113 294 N CA 0.912 53.945 53.050 -0.028 0.000 0.858 294 N CB 0.272 38.743 38.487 -0.026 0.000 0.970 294 N HN 0.582 nan 8.380 nan 0.000 0.471 295 G N 1.542 110.324 108.800 -0.029 0.000 2.272 295 G HA2 -0.258 3.707 3.960 0.009 0.000 0.280 295 G HA3 -0.258 3.707 3.960 0.009 0.000 0.280 295 G C -0.176 174.706 174.900 -0.030 0.000 1.067 295 G CA 0.277 45.360 45.100 -0.029 0.000 0.902 295 G HN 0.411 nan 8.290 nan 0.000 0.500 296 I N -1.174 119.379 120.570 -0.028 0.000 2.802 296 I HA 0.718 4.894 4.170 0.009 0.000 0.298 296 I C -0.887 175.219 176.117 -0.019 0.000 1.176 296 I CA -1.215 60.068 61.300 -0.028 0.000 1.025 296 I CB 2.079 40.063 38.000 -0.027 0.000 1.243 296 I HN 0.153 nan 8.210 nan 0.000 0.424 297 E N 5.770 125.952 120.200 -0.029 0.000 2.191 297 E HA 0.645 5.000 4.350 0.009 0.000 0.263 297 E C -0.720 175.847 176.600 -0.054 0.000 0.881 297 E CA -0.750 55.640 56.400 -0.016 0.000 0.757 297 E CB 1.832 31.518 29.700 -0.025 0.000 1.147 297 E HN 0.754 nan 8.360 nan 0.000 0.414 298 A N 3.482 126.290 122.820 -0.020 0.000 2.555 298 A HA -0.030 4.295 4.320 0.009 0.000 0.233 298 A C 1.327 178.734 177.584 -0.295 0.000 1.060 298 A CA 0.219 52.185 52.037 -0.118 0.000 0.759 298 A CB 0.720 19.634 19.000 -0.143 0.000 0.995 298 A HN 0.726 nan 8.150 nan 0.000 0.506 299 V N 1.738 121.477 119.914 -0.291 0.000 2.324 299 V HA -0.206 3.919 4.120 0.009 0.000 0.250 299 V C 1.101 176.654 176.094 -0.902 0.000 1.060 299 V CA 2.135 64.130 62.300 -0.508 0.000 1.042 299 V CB -0.375 31.244 31.823 -0.340 0.000 0.650 299 V HN 0.859 nan 8.190 nan 0.000 0.450 300 W N -0.625 120.506 121.300 -0.281 0.000 2.390 300 W HA 0.463 5.128 4.660 0.009 0.000 0.397 300 W C 1.006 177.470 176.519 -0.091 0.000 0.839 300 W CA 0.025 57.257 57.345 -0.189 0.000 2.576 300 W CB -0.133 29.394 29.460 0.111 0.000 1.346 300 W HN 0.559 nan 8.180 nan 0.000 0.708 301 H N -0.837 118.354 119.070 0.203 0.000 1.452 301 H HA -0.353 4.208 4.556 0.009 0.000 0.090 301 H C 1.676 177.143 175.328 0.233 0.000 0.789 301 H CA 1.670 57.816 56.048 0.162 0.000 1.901 301 H CB -1.037 28.795 29.762 0.116 0.000 2.257 301 H HN 0.198 nan 8.280 nan 0.000 0.961 302 D N 0.902 121.487 120.400 0.307 0.000 2.182 302 D HA -0.174 4.471 4.640 0.009 0.000 0.201 302 D C 1.732 178.128 176.300 0.159 0.000 0.986 302 D CA 1.726 55.833 54.000 0.179 0.000 0.847 302 D CB -0.510 40.327 40.800 0.061 0.000 0.942 302 D HN 0.701 nan 8.370 nan 0.000 0.467 303 E N 0.931 121.256 120.200 0.208 0.000 2.153 303 E HA -0.140 4.216 4.350 0.009 0.000 0.194 303 E C 1.833 178.485 176.600 0.086 0.000 0.988 303 E CA 0.977 57.461 56.400 0.140 0.000 0.811 303 E CB 0.149 29.979 29.700 0.216 0.000 0.746 303 E HN 0.102 nan 8.360 nan 0.000 0.466 304 S N -0.069 115.718 115.700 0.146 0.000 2.368 304 S HA -0.136 4.340 4.470 0.009 0.000 0.224 304 S C 1.715 176.262 174.600 -0.088 0.000 1.029 304 S CA 0.902 59.131 58.200 0.048 0.000 0.988 304 S CB -0.365 62.823 63.200 -0.020 0.000 0.838 304 S HN 0.452 nan 8.310 nan 0.000 0.462 305 H N 0.427 119.502 119.070 0.007 0.000 2.395 305 H HA 0.048 4.610 4.556 0.009 0.000 0.299 305 H C 2.246 177.539 175.328 -0.058 0.000 1.070 305 H CA 1.182 57.213 56.048 -0.027 0.000 1.356 305 H CB -0.490 29.245 29.762 -0.045 0.000 1.401 305 H HN 0.235 nan 8.280 nan 0.000 0.524 306 L N 1.498 122.721 121.223 0.000 0.000 2.042 306 L HA -0.162 4.184 4.340 0.009 0.000 0.210 306 L C 1.872 178.710 176.870 -0.053 0.000 1.076 306 L CA 1.528 56.291 54.840 -0.128 0.000 0.749 306 L CB -0.614 41.306 42.059 -0.231 0.000 0.893 306 L HN 0.127 nan 8.230 nan 0.000 0.432 307 N N -0.237 118.439 118.700 -0.039 0.000 2.166 307 N HA -0.216 4.529 4.740 0.009 0.000 0.186 307 N C 1.843 177.303 175.510 -0.083 0.000 1.019 307 N CA 1.283 54.328 53.050 -0.008 0.000 0.856 307 N CB -0.081 38.381 38.487 -0.041 0.000 0.993 307 N HN 0.272 nan 8.380 nan 0.000 0.426 308 K N 0.932 121.268 120.400 -0.107 0.000 2.026 308 K HA -0.150 4.176 4.320 0.009 0.000 0.208 308 K C 1.988 178.579 176.600 -0.016 0.000 1.048 308 K CA 1.099 57.319 56.287 -0.112 0.000 0.929 308 K CB -0.828 31.625 32.500 -0.077 0.000 0.713 308 K HN 0.174 nan 8.250 nan 0.000 0.439 309 Y N 0.613 120.874 120.300 -0.065 0.000 2.145 309 Y HA -0.108 4.446 4.550 0.007 0.000 0.286 309 Y C 1.615 177.526 175.900 0.019 0.000 1.145 309 Y CA 1.923 60.010 58.100 -0.022 0.000 1.148 309 Y CB -0.048 38.314 38.460 -0.163 0.000 0.981 309 Y HN 0.022 nan 8.280 nan 0.000 0.507 310 L N -0.537 120.696 121.223 0.016 0.000 2.395 310 L HA -0.111 4.234 4.340 0.009 0.000 0.218 310 L C 2.164 178.987 176.870 -0.079 0.000 1.130 310 L CA 0.313 55.090 54.840 -0.106 0.000 0.826 310 L CB -0.418 41.421 42.059 -0.366 0.000 0.941 310 L HN 0.319 nan 8.230 nan 0.000 0.451 311 L N -0.101 121.088 121.223 -0.056 0.000 2.056 311 L HA -0.124 4.222 4.340 0.009 0.000 0.207 311 L C 2.575 179.304 176.870 -0.235 0.000 1.078 311 L CA 1.744 56.517 54.840 -0.111 0.000 0.749 311 L CB -0.386 41.578 42.059 -0.159 0.000 0.901 311 L HN 0.101 nan 8.230 nan 0.000 0.433 312 R N -1.085 119.252 120.500 -0.272 0.000 2.246 312 R HA 0.141 4.487 4.340 0.009 0.000 0.199 312 R C -0.085 175.792 176.300 -0.705 0.000 0.984 312 R CA 0.303 56.140 56.100 -0.438 0.000 1.015 312 R CB -0.517 29.522 30.300 -0.435 0.000 0.930 312 R HN 0.499 nan 8.270 nan 0.000 0.475 313 H N 0.719 119.491 119.070 -0.497 0.000 2.791 313 H HA 0.250 4.810 4.556 0.008 0.000 0.272 313 H C -0.496 174.599 175.328 -0.389 0.000 1.188 313 H CA -0.661 55.097 56.048 -0.484 0.000 1.436 313 H CB 0.846 30.147 29.762 -0.767 0.000 1.467 313 H HN -0.363 nan 8.280 nan 0.000 0.500 314 K N 3.840 124.015 120.400 -0.374 0.000 2.412 314 K HA 0.123 4.449 4.320 0.009 0.000 0.281 314 K C -2.366 174.134 176.600 -0.166 0.000 1.027 314 K CA -1.676 54.272 56.287 -0.566 0.000 0.989 314 K CB 0.370 32.064 32.500 -1.344 0.000 0.935 314 K HN 0.440 nan 8.250 nan 0.000 0.475 315 P HA 0.046 nan 4.420 nan 0.000 0.274 315 P C 0.514 178.057 177.300 0.405 0.000 1.231 315 P CA -0.154 63.071 63.100 0.207 0.000 0.790 315 P CB 0.478 32.287 31.700 0.181 0.000 0.951 316 T N -1.399 113.333 114.554 0.297 0.000 3.081 316 T HA 0.143 4.499 4.350 0.009 0.000 0.255 316 T C 0.559 175.399 174.700 0.232 0.000 1.113 316 T CA 0.583 62.856 62.100 0.287 0.000 1.082 316 T CB -0.016 68.982 68.868 0.217 0.000 0.939 316 T HN 0.348 nan 8.240 nan 0.000 0.506 317 K N 0.266 120.797 120.400 0.218 0.000 2.508 317 K HA 0.677 5.002 4.320 0.009 0.000 0.260 317 K C -1.838 174.837 176.600 0.126 0.000 0.949 317 K CA -0.897 55.453 56.287 0.106 0.000 0.834 317 K CB 3.195 35.677 32.500 -0.030 0.000 1.365 317 K HN -0.111 nan 8.250 nan 0.000 0.437 318 V N 3.064 122.989 119.914 0.018 0.000 2.540 318 V HA 0.407 4.533 4.120 0.009 0.000 0.302 318 V C -0.440 175.510 176.094 -0.239 0.000 1.035 318 V CA -0.967 61.325 62.300 -0.013 0.000 0.873 318 V CB 1.547 33.346 31.823 -0.040 0.000 0.992 318 V HN 0.552 nan 8.190 nan 0.000 0.428 319 L N 3.839 124.870 121.223 -0.319 0.000 2.326 319 L HA 0.483 4.828 4.340 0.009 0.000 0.278 319 L C 0.943 177.532 176.870 -0.468 0.000 1.092 319 L CA -0.145 54.354 54.840 -0.568 0.000 0.810 319 L CB 1.645 43.167 42.059 -0.895 0.000 1.153 319 L HN 0.850 nan 8.230 nan 0.000 0.439 320 S N 2.362 117.702 115.700 -0.601 0.000 2.608 320 S HA 0.222 4.698 4.470 0.009 0.000 0.261 320 S C -1.949 172.394 174.600 -0.428 0.000 1.314 320 S CA -1.026 56.632 58.200 -0.903 0.000 0.992 320 S CB 0.635 62.677 63.200 -1.931 0.000 0.935 320 S HN 0.454 nan 8.310 nan 0.000 0.564 321 P HA 0.050 nan 4.420 nan 0.000 0.239 321 P C 0.699 177.930 177.300 -0.116 0.000 1.184 321 P CA 0.615 63.653 63.100 -0.103 0.000 0.760 321 P CB -0.160 31.515 31.700 -0.041 0.000 0.884 322 E N -1.217 118.811 120.200 -0.287 0.000 2.171 322 E HA -0.216 4.140 4.350 0.009 0.000 0.197 322 E C 0.855 177.286 176.600 -0.283 0.000 0.997 322 E CA 1.239 57.427 56.400 -0.353 0.000 0.810 322 E CB -0.549 28.916 29.700 -0.392 0.000 0.738 322 E HN 0.454 nan 8.360 nan 0.000 0.467 323 Y N -0.771 119.484 120.300 -0.076 0.000 2.466 323 Y HA 0.219 4.776 4.550 0.011 0.000 0.272 323 Y C 0.259 176.353 175.900 0.325 0.000 1.169 323 Y CA -0.016 58.126 58.100 0.069 0.000 1.285 323 Y CB 0.751 39.059 38.460 -0.253 0.000 1.078 323 Y HN -0.050 nan 8.280 nan 0.000 0.523 324 L N 0.043 121.463 121.223 0.328 0.000 2.628 324 L HA 0.277 4.623 4.340 0.009 0.000 0.258 324 L C -1.613 175.405 176.870 0.248 0.000 1.027 324 L CA -0.727 54.302 54.840 0.315 0.000 0.910 324 L CB 0.645 42.883 42.059 0.300 0.000 1.157 324 L HN 0.151 nan 8.230 nan 0.000 0.452 325 W N 3.661 124.891 121.300 -0.118 0.000 2.975 325 W HA 0.527 5.193 4.660 0.009 0.000 0.342 325 W C -1.450 174.972 176.519 -0.162 0.000 1.168 325 W CA -0.585 56.676 57.345 -0.140 0.000 1.141 325 W CB 2.328 31.680 29.460 -0.180 0.000 1.445 325 W HN 0.460 nan 8.180 nan 0.000 0.560 326 D N 2.707 122.634 120.400 -0.788 0.000 2.402 326 D HA 0.080 4.726 4.640 0.009 0.000 0.252 326 D C 0.392 176.412 176.300 -0.468 0.000 1.294 326 D CA -0.116 53.594 54.000 -0.483 0.000 0.948 326 D CB 1.824 42.376 40.800 -0.414 0.000 1.202 326 D HN 0.517 nan 8.370 nan 0.000 0.561 327 Q N 2.536 122.282 119.800 -0.090 0.000 2.172 327 Q HA -0.144 4.201 4.340 0.009 0.000 0.200 327 Q C 1.650 177.673 176.000 0.039 0.000 0.964 327 Q CA 1.052 56.919 55.803 0.108 0.000 0.855 327 Q CB 0.340 29.168 28.738 0.150 0.000 0.918 327 Q HN 0.619 nan 8.270 nan 0.000 0.444 328 Q N 0.134 119.921 119.800 -0.022 0.000 2.061 328 Q HA -0.190 4.155 4.340 0.009 0.000 0.204 328 Q C 1.912 177.888 176.000 -0.040 0.000 0.984 328 Q CA 1.465 57.257 55.803 -0.019 0.000 0.846 328 Q CB -0.043 28.675 28.738 -0.033 0.000 0.902 328 Q HN 0.461 nan 8.270 nan 0.000 0.421 329 L N -0.400 120.758 121.223 -0.108 0.000 2.270 329 L HA -0.022 4.323 4.340 0.009 0.000 0.210 329 L C 1.586 178.385 176.870 -0.118 0.000 1.104 329 L CA 0.484 55.251 54.840 -0.122 0.000 0.804 329 L CB 0.228 42.183 42.059 -0.174 0.000 0.937 329 L HN 0.288 nan 8.230 nan 0.000 0.450 330 L N -1.892 119.244 121.223 -0.145 0.000 3.086 330 L HA 0.384 4.730 4.340 0.009 0.000 0.274 330 L C 1.110 178.140 176.870 0.267 0.000 1.184 330 L CA 0.127 54.936 54.840 -0.053 0.000 1.002 330 L CB 0.561 42.338 42.059 -0.470 0.000 1.383 330 L HN 0.256 nan 8.230 nan 0.000 0.582 331 G N 0.749 109.709 108.800 0.267 0.000 2.552 331 G HA2 -0.333 3.632 3.960 0.009 0.000 0.265 331 G HA3 -0.333 3.632 3.960 0.009 0.000 0.265 331 G C -1.124 174.117 174.900 0.568 0.000 1.234 331 G CA 0.162 45.476 45.100 0.356 0.000 0.944 331 G HN 0.189 nan 8.290 nan 0.000 0.568 332 W N 2.666 124.101 121.300 0.225 0.000 2.387 332 W HA 0.584 5.249 4.660 0.009 0.000 0.285 332 W C -2.251 174.292 176.519 0.040 0.000 1.011 332 W CA -2.376 55.022 57.345 0.088 0.000 1.576 332 W CB -0.257 29.221 29.460 0.030 0.000 1.540 332 W HN 0.571 nan 8.180 nan 0.000 0.383 333 P HA 0.231 nan 4.420 nan 0.000 0.269 333 P C 0.851 178.255 177.300 0.173 0.000 1.215 333 P CA 0.279 63.527 63.100 0.246 0.000 0.780 333 P CB 0.902 32.762 31.700 0.268 0.000 0.898 334 A N 1.690 124.562 122.820 0.085 0.000 1.978 334 A HA -0.152 4.173 4.320 0.009 0.000 0.220 334 A C 2.009 179.607 177.584 0.024 0.000 1.170 334 A CA 1.742 53.792 52.037 0.021 0.000 0.636 334 A CB -1.317 17.680 19.000 -0.005 0.000 0.810 334 A HN 0.458 nan 8.150 nan 0.000 0.448 335 V N -0.256 119.682 119.914 0.040 0.000 2.913 335 V HA 0.068 4.194 4.120 0.009 0.000 0.260 335 V C 0.608 176.719 176.094 0.028 0.000 1.098 335 V CA 0.831 63.123 62.300 -0.014 0.000 1.121 335 V CB -0.395 31.438 31.823 0.017 0.000 0.714 335 V HN 0.440 nan 8.190 nan 0.000 0.487 336 L N 1.131 122.380 121.223 0.042 0.000 2.272 336 L HA 0.411 4.757 4.340 0.009 0.000 0.284 336 L C 1.382 178.371 176.870 0.198 0.000 1.045 336 L CA -0.181 54.667 54.840 0.014 0.000 0.842 336 L CB 0.870 42.727 42.059 -0.336 0.000 1.224 336 L HN 0.164 nan 8.230 nan 0.000 0.430 337 R N 1.420 122.009 120.500 0.148 0.000 2.189 337 R HA 0.060 4.406 4.340 0.009 0.000 0.218 337 R C 0.019 176.467 176.300 0.248 0.000 1.074 337 R CA 0.816 57.015 56.100 0.165 0.000 0.991 337 R CB 0.214 30.555 30.300 0.067 0.000 0.883 337 R HN 0.489 nan 8.270 nan 0.000 0.457 338 K N 0.646 121.117 120.400 0.118 0.000 2.469 338 K HA 0.403 4.729 4.320 0.009 0.000 0.254 338 K C -1.139 175.276 176.600 -0.308 0.000 0.939 338 K CA -0.581 55.712 56.287 0.010 0.000 0.812 338 K CB 2.530 35.011 32.500 -0.031 0.000 1.301 338 K HN -0.114 nan 8.250 nan 0.000 0.433 339 L N 3.814 124.710 121.223 -0.546 0.000 2.277 339 L HA 0.429 4.775 4.340 0.009 0.000 0.284 339 L C 0.909 177.550 176.870 -0.382 0.000 1.028 339 L CA -0.394 54.056 54.840 -0.649 0.000 0.835 339 L CB 1.054 42.528 42.059 -0.975 0.000 1.215 339 L HN 0.560 nan 8.230 nan 0.000 0.425 340 R N 2.545 122.871 120.500 -0.289 0.000 2.146 340 R HA 0.206 4.552 4.340 0.009 0.000 0.206 340 R C -0.197 176.106 176.300 0.006 0.000 1.049 340 R CA 0.620 56.614 56.100 -0.176 0.000 1.029 340 R CB 0.616 30.740 30.300 -0.292 0.000 0.949 340 R HN 0.360 nan 8.270 nan 0.000 0.471 341 F N 1.820 121.656 119.950 -0.189 0.000 2.730 341 F HA 0.278 4.812 4.527 0.011 0.000 0.335 341 F C -1.057 174.665 175.800 -0.130 0.000 1.212 341 F CA -0.682 57.166 58.000 -0.253 0.000 1.016 341 F CB 1.787 40.657 39.000 -0.216 0.000 1.290 341 F HN -0.130 nan 8.300 nan 0.000 0.495 342 T N 2.529 116.803 114.554 -0.467 0.000 2.906 342 T HA 0.804 5.159 4.350 0.009 0.000 0.295 342 T C -0.263 174.207 174.700 -0.382 0.000 1.061 342 T CA -0.845 61.074 62.100 -0.302 0.000 1.000 342 T CB 1.666 70.453 68.868 -0.136 0.000 1.103 342 T HN 0.837 nan 8.240 nan 0.000 0.486 343 A N 1.741 124.391 122.820 -0.283 0.000 2.540 343 A HA 0.534 4.860 4.320 0.009 0.000 0.239 343 A C 0.272 177.758 177.584 -0.164 0.000 1.061 343 A CA -0.428 51.460 52.037 -0.248 0.000 0.758 343 A CB -0.224 18.651 19.000 -0.207 0.000 0.991 343 A HN 0.911 nan 8.150 nan 0.000 0.502 344 V N 5.527 125.358 119.914 -0.138 0.000 2.407 344 V HA 0.274 4.399 4.120 0.009 0.000 0.278 344 V C -1.965 174.138 176.094 0.014 0.000 1.037 344 V CA -1.318 60.972 62.300 -0.017 0.000 0.900 344 V CB 1.067 32.952 31.823 0.103 0.000 0.983 344 V HN 0.829 nan 8.190 nan 0.000 0.459 345 P HA 0.165 nan 4.420 nan 0.000 0.265 345 P C -0.518 176.826 177.300 0.074 0.000 1.187 345 P CA 0.180 63.293 63.100 0.022 0.000 0.766 345 P CB 0.318 32.026 31.700 0.013 0.000 0.820 346 K N 0.000 120.425 120.400 0.041 0.000 2.780 346 K HA 0.000 4.326 4.320 0.009 0.000 0.191 346 K CA 0.000 56.321 56.287 0.056 0.000 0.838 346 K CB 0.000 32.582 32.500 0.137 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543