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 2wmx_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG XXXXXEVQLA VNRVTEEAVA VKIVDMXXXX XXXXNIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHRRE XXIQYLFLEY CSGGELFDRI EPDIGMPEPD DATA SEQUENCE AQRFFHQLMA GVVYLHGIGI THRDIKPENL LLDERDNLKI SDFGLATVFR DATA SEQUENCE YNNRERLLNK MCGTLPYVAP ELLKRREFHA EPVDVWSCGI VLTAMLAGEL DATA SEQUENCE PWDQPSDSCQ EYSDWKEKKT YLNPWKKIDS APLALLHKIL VENPSARITI DATA SEQUENCE PDIKKDRWYN KPL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.510 176.600 -0.151 0.000 1.382 7 E CA 0.000 56.308 56.400 -0.154 0.000 0.976 7 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 8 D N 0.439 120.675 120.400 -0.273 0.000 2.193 8 D HA 0.349 4.919 4.640 -0.117 0.000 0.244 8 D C -0.652 175.446 176.300 -0.336 0.000 1.064 8 D CA -0.000 53.896 54.000 -0.173 0.000 0.845 8 D CB 0.570 41.298 40.800 -0.120 0.000 1.148 8 D HN -0.106 nan 8.370 nan 0.000 0.464 9 W N 1.309 122.591 121.300 -0.030 0.000 2.656 9 W HA 0.271 4.838 4.660 -0.156 0.000 0.327 9 W C -0.190 176.330 176.519 0.002 0.000 1.041 9 W CA -0.800 56.540 57.345 -0.009 0.000 1.229 9 W CB 1.237 30.720 29.460 0.037 0.000 1.397 9 W HN 0.043 nan 8.180 nan 0.000 0.479 10 D N 3.057 123.570 120.400 0.189 0.000 2.225 10 D HA 0.233 4.802 4.640 -0.117 0.000 0.248 10 D C -0.157 176.222 176.300 0.131 0.000 1.096 10 D CA -0.330 53.740 54.000 0.118 0.000 0.863 10 D CB 1.659 42.492 40.800 0.054 0.000 1.156 10 D HN 0.249 nan 8.370 nan 0.000 0.450 11 L N 3.173 124.458 121.223 0.105 0.000 2.404 11 L HA 0.051 4.321 4.340 -0.117 0.000 0.277 11 L C 1.703 178.604 176.870 0.052 0.000 1.184 11 L CA -0.515 54.375 54.840 0.083 0.000 1.013 11 L CB 0.415 42.523 42.059 0.082 0.000 1.318 11 L HN 0.220 nan 8.230 nan 0.000 0.435 12 V N 2.373 122.309 119.914 0.036 0.000 2.231 12 V HA -0.234 3.816 4.120 -0.117 0.000 0.248 12 V C 0.945 177.051 176.094 0.020 0.000 1.054 12 V CA 1.829 64.140 62.300 0.019 0.000 1.015 12 V CB -0.655 31.166 31.823 -0.004 0.000 0.638 12 V HN 0.992 nan 8.190 nan 0.000 0.444 13 Q N -2.436 117.375 119.800 0.018 0.000 2.575 13 Q HA 0.386 4.656 4.340 -0.117 0.000 0.290 13 Q C -1.225 174.795 176.000 0.033 0.000 0.963 13 Q CA -0.671 55.148 55.803 0.026 0.000 0.783 13 Q CB 1.670 30.425 28.738 0.029 0.000 1.467 13 Q HN 0.079 nan 8.270 nan 0.000 0.402 14 T N 1.721 116.297 114.554 0.036 0.000 2.832 14 T HA 0.330 4.610 4.350 -0.117 0.000 0.296 14 T C 0.680 175.412 174.700 0.053 0.000 0.968 14 T CA -0.225 61.899 62.100 0.040 0.000 1.107 14 T CB 0.371 69.257 68.868 0.030 0.000 0.916 14 T HN 0.508 nan 8.240 nan 0.000 0.517 15 L N 2.311 123.574 121.223 0.067 0.000 2.388 15 L HA 0.412 4.681 4.340 -0.117 0.000 0.209 15 L C 1.439 178.346 176.870 0.062 0.000 1.061 15 L CA 0.037 54.931 54.840 0.090 0.000 0.834 15 L CB 0.015 42.161 42.059 0.146 0.000 1.029 15 L HN 0.685 nan 8.230 nan 0.000 0.473 23 V N 1.607 121.524 119.914 0.005 0.000 2.588 23 V HA 0.488 4.538 4.120 -0.117 0.000 0.304 23 V C -0.607 175.509 176.094 0.038 0.000 1.042 23 V CA -0.588 61.724 62.300 0.021 0.000 0.877 23 V CB 1.658 33.507 31.823 0.042 0.000 0.996 23 V HN 0.650 nan 8.190 nan 0.000 0.425 24 Q N 2.263 122.086 119.800 0.037 0.000 2.377 24 Q HA 0.574 4.843 4.340 -0.117 0.000 0.271 24 Q C -1.222 174.799 176.000 0.035 0.000 1.077 24 Q CA -1.060 54.768 55.803 0.042 0.000 0.820 24 Q CB 2.906 31.668 28.738 0.040 0.000 1.347 24 Q HN 0.656 nan 8.270 nan 0.000 0.444 25 L N 1.903 123.130 121.223 0.006 0.000 2.360 25 L HA 0.566 4.836 4.340 -0.117 0.000 0.276 25 L C -1.177 175.658 176.870 -0.059 0.000 1.121 25 L CA 0.403 55.178 54.840 -0.108 0.000 0.845 25 L CB 0.604 42.522 42.059 -0.234 0.000 1.143 25 L HN 0.643 nan 8.230 nan 0.000 0.452 26 A N 5.167 127.965 122.820 -0.038 0.000 2.350 26 A HA 0.810 5.060 4.320 -0.117 0.000 0.324 26 A C -1.217 176.495 177.584 0.213 0.000 1.118 26 A CA -0.585 51.517 52.037 0.108 0.000 0.783 26 A CB 1.579 20.653 19.000 0.122 0.000 1.236 26 A HN 0.578 nan 8.150 nan 0.000 0.457 27 V N 3.081 123.160 119.914 0.275 0.000 2.531 27 V HA 0.292 4.342 4.120 -0.117 0.000 0.301 27 V C 0.143 176.325 176.094 0.147 0.000 1.034 27 V CA -1.068 61.365 62.300 0.222 0.000 0.865 27 V CB 1.777 33.636 31.823 0.061 0.000 0.995 27 V HN 0.961 nan 8.190 nan 0.000 0.424 28 N N 3.574 122.200 118.700 -0.123 0.000 2.468 28 N HA 0.056 4.726 4.740 -0.117 0.000 0.265 28 N C 1.322 176.599 175.510 -0.389 0.000 1.199 28 N CA -0.008 52.604 53.050 -0.731 0.000 0.928 28 N CB 0.973 38.762 38.487 -1.163 0.000 1.059 28 N HN 0.730 nan 8.380 nan 0.000 0.467 29 R N 3.115 123.391 120.500 -0.372 0.000 2.103 29 R HA -0.123 4.147 4.340 -0.117 0.000 0.242 29 R C 1.129 177.309 176.300 -0.200 0.000 1.142 29 R CA 1.666 57.633 56.100 -0.221 0.000 0.960 29 R CB 0.094 30.279 30.300 -0.193 0.000 0.858 29 R HN 0.498 nan 8.270 nan 0.000 0.439 30 V N -0.450 119.312 119.914 -0.253 0.000 2.436 30 V HA -0.109 3.941 4.120 -0.117 0.000 0.240 30 V C 2.339 178.331 176.094 -0.170 0.000 1.040 30 V CA 1.905 64.091 62.300 -0.189 0.000 1.052 30 V CB 0.187 31.897 31.823 -0.188 0.000 0.707 30 V HN 0.639 nan 8.190 nan 0.000 0.469 31 T N -3.286 111.138 114.554 -0.217 0.000 3.051 31 T HA 0.041 4.321 4.350 -0.117 0.000 0.255 31 T C 0.980 175.605 174.700 -0.125 0.000 1.085 31 T CA 0.876 62.880 62.100 -0.161 0.000 1.109 31 T CB -0.001 68.761 68.868 -0.176 0.000 0.921 31 T HN 0.501 nan 8.240 nan 0.000 0.488 32 E N 0.439 120.547 120.200 -0.153 0.000 3.286 32 E HA -0.157 4.123 4.350 -0.117 0.000 0.292 32 E C -0.613 175.972 176.600 -0.025 0.000 0.928 32 E CA 0.472 56.822 56.400 -0.084 0.000 0.982 32 E CB -1.498 28.172 29.700 -0.050 0.000 1.500 32 E HN 0.765 nan 8.360 nan 0.000 0.441 33 E N 0.067 120.249 120.200 -0.029 0.000 2.415 33 E HA 0.306 4.586 4.350 -0.117 0.000 0.262 33 E C -0.010 176.724 176.600 0.223 0.000 1.038 33 E CA 0.487 56.938 56.400 0.086 0.000 0.921 33 E CB 0.783 30.538 29.700 0.092 0.000 0.950 33 E HN 0.282 nan 8.360 nan 0.000 0.438 34 A N 2.366 125.299 122.820 0.188 0.000 2.312 34 A HA 0.611 4.861 4.320 -0.117 0.000 0.326 34 A C -0.408 177.276 177.584 0.168 0.000 1.172 34 A CA -0.597 51.520 52.037 0.133 0.000 0.821 34 A CB 0.792 19.780 19.000 -0.020 0.000 1.166 34 A HN 0.425 nan 8.150 nan 0.000 0.493 35 V N -1.745 118.216 119.914 0.079 0.000 3.182 35 V HA 0.982 5.032 4.120 -0.117 0.000 0.308 35 V C -0.199 175.956 176.094 0.101 0.000 1.240 35 V CA -0.479 61.896 62.300 0.125 0.000 1.063 35 V CB 1.348 33.109 31.823 -0.103 0.000 1.076 35 V HN 1.872 nan 8.190 nan 0.000 0.446 36 A N 0.876 123.818 122.820 0.204 0.000 2.342 36 A HA 0.896 5.146 4.320 -0.117 0.000 0.323 36 A C -0.814 176.811 177.584 0.069 0.000 1.125 36 A CA -0.687 51.447 52.037 0.162 0.000 0.785 36 A CB 1.660 20.810 19.000 0.249 0.000 1.221 36 A HN 1.552 nan 8.150 nan 0.000 0.463 37 V N 2.824 122.740 119.914 0.003 0.000 2.407 37 V HA 0.343 4.393 4.120 -0.117 0.000 0.291 37 V C 0.078 176.134 176.094 -0.064 0.000 1.018 37 V CA -0.717 61.519 62.300 -0.107 0.000 0.842 37 V CB 1.470 33.202 31.823 -0.151 0.000 0.996 37 V HN 0.889 nan 8.190 nan 0.000 0.426 38 K N 5.474 125.828 120.400 -0.077 0.000 2.285 38 K HA 0.467 4.717 4.320 -0.117 0.000 0.286 38 K C -0.861 175.653 176.600 -0.143 0.000 1.072 38 K CA -0.524 55.726 56.287 -0.063 0.000 0.913 38 K CB 0.648 33.137 32.500 -0.018 0.000 1.067 38 K HN 0.537 nan 8.250 nan 0.000 0.479 39 I N 5.541 126.014 120.570 -0.162 0.000 2.330 39 I HA 0.217 4.316 4.170 -0.117 0.000 0.286 39 I C -0.367 175.619 176.117 -0.218 0.000 1.025 39 I CA -0.828 60.295 61.300 -0.296 0.000 1.197 39 I CB 0.983 38.826 38.000 -0.260 0.000 1.358 39 I HN 0.189 nan 8.210 nan 0.000 0.467 40 V N 5.873 125.649 119.914 -0.229 0.000 2.407 40 V HA 0.243 4.293 4.120 -0.117 0.000 0.291 40 V C -0.532 175.479 176.094 -0.138 0.000 1.018 40 V CA -0.700 61.514 62.300 -0.142 0.000 0.842 40 V CB 2.135 33.901 31.823 -0.096 0.000 0.996 40 V HN 0.759 nan 8.190 nan 0.000 0.426 41 D N 4.843 125.181 120.400 -0.103 0.000 2.225 41 D HA 0.552 5.122 4.640 -0.117 0.000 0.248 41 D C -0.089 176.183 176.300 -0.047 0.000 1.096 41 D CA -0.494 53.461 54.000 -0.074 0.000 0.863 41 D CB 1.186 41.951 40.800 -0.059 0.000 1.156 41 D HN 0.373 nan 8.370 nan 0.000 0.450 52 I N 3.165 123.707 120.570 -0.047 0.000 2.353 52 I HA 0.005 4.105 4.170 -0.117 0.000 0.248 52 I C 1.981 178.050 176.117 -0.079 0.000 1.119 52 I CA 1.567 62.833 61.300 -0.057 0.000 1.417 52 I CB -0.124 37.848 38.000 -0.047 0.000 1.078 52 I HN 0.120 nan 8.210 nan 0.000 0.421 53 K N 0.161 120.519 120.400 -0.071 0.000 2.097 53 K HA -0.231 4.019 4.320 -0.117 0.000 0.206 53 K C 2.163 178.700 176.600 -0.105 0.000 1.049 53 K CA 1.587 57.821 56.287 -0.087 0.000 0.933 53 K CB -0.170 32.295 32.500 -0.059 0.000 0.717 53 K HN 0.268 nan 8.250 nan 0.000 0.442 54 K N 1.685 122.033 120.400 -0.086 0.000 2.103 54 K HA -0.172 4.078 4.320 -0.117 0.000 0.204 54 K C 2.008 178.544 176.600 -0.107 0.000 1.052 54 K CA 1.327 57.562 56.287 -0.086 0.000 0.945 54 K CB 0.091 32.555 32.500 -0.061 0.000 0.722 54 K HN 0.075 nan 8.250 nan 0.000 0.443 55 E N 0.500 120.640 120.200 -0.100 0.000 2.097 55 E HA -0.218 4.062 4.350 -0.117 0.000 0.196 55 E C 1.798 178.256 176.600 -0.237 0.000 1.000 55 E CA 1.748 58.084 56.400 -0.108 0.000 0.804 55 E CB -0.075 29.582 29.700 -0.071 0.000 0.740 55 E HN 0.404 nan 8.360 nan 0.000 0.454 56 I N 0.144 120.546 120.570 -0.279 0.000 2.233 56 I HA -0.266 3.834 4.170 -0.117 0.000 0.243 56 I C 2.749 178.614 176.117 -0.419 0.000 1.093 56 I CA 0.565 61.590 61.300 -0.459 0.000 1.380 56 I CB -0.339 37.423 38.000 -0.397 0.000 1.067 56 I HN 0.387 nan 8.210 nan 0.000 0.413 57 C N 1.427 120.577 119.300 -0.250 0.000 2.393 57 C HA -0.216 4.174 4.460 -0.117 0.000 0.276 57 C C 2.771 177.648 174.990 -0.187 0.000 1.215 57 C CA 1.196 60.112 59.018 -0.170 0.000 1.743 57 C CB -0.854 26.818 27.740 -0.113 0.000 2.044 57 C HN 0.408 nan 8.230 nan 0.000 0.464 58 I N 0.885 121.332 120.570 -0.205 0.000 2.179 58 I HA -0.181 3.919 4.170 -0.117 0.000 0.242 58 I C 2.403 178.314 176.117 -0.343 0.000 1.088 58 I CA 1.660 62.828 61.300 -0.219 0.000 1.357 58 I CB -0.748 37.153 38.000 -0.164 0.000 1.051 58 I HN 0.472 nan 8.210 nan 0.000 0.409 59 N N 1.256 119.668 118.700 -0.480 0.000 2.192 59 N HA -0.233 4.437 4.740 -0.117 0.000 0.188 59 N C 1.973 177.253 175.510 -0.384 0.000 1.013 59 N CA 2.095 54.785 53.050 -0.601 0.000 0.863 59 N CB -0.186 37.667 38.487 -1.055 0.000 0.990 59 N HN 0.410 nan 8.380 nan 0.000 0.430 60 K N 1.067 121.279 120.400 -0.314 0.000 2.211 60 K HA -0.015 4.235 4.320 -0.117 0.000 0.203 60 K C 1.936 178.545 176.600 0.015 0.000 1.050 60 K CA 1.258 57.537 56.287 -0.013 0.000 0.945 60 K CB -0.659 31.855 32.500 0.024 0.000 0.732 60 K HN 0.317 nan 8.250 nan 0.000 0.451 61 M N 0.239 119.809 119.600 -0.050 0.000 2.558 61 M HA 0.238 4.648 4.480 -0.117 0.000 0.255 61 M C 0.182 176.507 176.300 0.041 0.000 1.113 61 M CA 0.273 55.567 55.300 -0.010 0.000 1.097 61 M CB -0.011 32.562 32.600 -0.045 0.000 1.426 61 M HN 0.059 nan 8.290 nan 0.000 0.488 62 L N 1.669 122.899 121.223 0.010 0.000 2.278 62 L HA 0.291 4.561 4.340 -0.117 0.000 0.287 62 L C -0.286 176.662 176.870 0.129 0.000 1.072 62 L CA -0.341 54.563 54.840 0.106 0.000 0.819 62 L CB 0.115 42.118 42.059 -0.093 0.000 1.176 62 L HN 0.122 nan 8.230 nan 0.000 0.435 63 N N 2.769 121.578 118.700 0.182 0.000 2.648 63 N HA 0.300 4.970 4.740 -0.117 0.000 0.261 63 N C -1.290 174.079 175.510 -0.235 0.000 1.138 63 N CA -0.362 52.695 53.050 0.012 0.000 0.804 63 N CB 0.594 39.117 38.487 0.061 0.000 1.237 63 N HN 0.569 nan 8.380 nan 0.000 0.532 64 H N 1.546 120.388 119.070 -0.381 0.000 3.046 64 H HA 0.145 4.630 4.556 -0.118 0.000 0.363 64 H C 0.157 175.359 175.328 -0.211 0.000 1.203 64 H CA -0.389 55.367 56.048 -0.486 0.000 1.169 64 H CB 1.773 30.955 29.762 -0.967 0.000 1.851 64 H HN 0.570 nan 8.280 nan 0.000 0.546 65 E N 2.534 122.368 120.200 -0.611 0.000 2.409 65 E HA -0.123 4.157 4.350 -0.117 0.000 0.198 65 E C -0.215 176.339 176.600 -0.076 0.000 1.024 65 E CA 0.993 57.222 56.400 -0.285 0.000 0.861 65 E CB -0.060 29.466 29.700 -0.290 0.000 0.788 65 E HN 0.515 nan 8.360 nan 0.000 0.521 66 N N 0.016 118.805 118.700 0.147 0.000 2.234 66 N HA 0.161 4.831 4.740 -0.117 0.000 0.227 66 N C -1.172 174.471 175.510 0.222 0.000 1.151 66 N CA -0.162 53.031 53.050 0.239 0.000 0.865 66 N CB 1.485 40.157 38.487 0.309 0.000 1.066 66 N HN -0.113 nan 8.380 nan 0.000 0.515 67 V N 0.989 121.028 119.914 0.208 0.000 2.656 67 V HA 0.294 4.344 4.120 -0.117 0.000 0.307 67 V C 0.211 176.397 176.094 0.152 0.000 1.051 67 V CA -1.047 61.383 62.300 0.216 0.000 0.893 67 V CB 2.272 34.248 31.823 0.255 0.000 0.999 67 V HN -0.206 nan 8.190 nan 0.000 0.426 68 V N 4.363 124.387 119.914 0.183 0.000 2.509 68 V HA -0.001 4.049 4.120 -0.117 0.000 0.297 68 V C 0.733 176.868 176.094 0.069 0.000 1.014 68 V CA 0.169 62.541 62.300 0.120 0.000 1.127 68 V CB -0.030 31.883 31.823 0.150 0.000 0.925 68 V HN 0.784 nan 8.190 nan 0.000 0.480 69 K N 4.211 124.583 120.400 -0.047 0.000 2.350 69 K HA 0.235 4.484 4.320 -0.117 0.000 0.279 69 K C -0.455 175.977 176.600 -0.280 0.000 1.027 69 K CA -0.195 55.991 56.287 -0.170 0.000 0.969 69 K CB 0.475 32.816 32.500 -0.266 0.000 0.954 69 K HN 0.536 nan 8.250 nan 0.000 0.474 70 F N 3.843 123.615 119.950 -0.296 0.000 2.404 70 F HA 0.195 4.673 4.527 -0.083 0.000 0.354 70 F C -0.180 175.516 175.800 -0.174 0.000 1.122 70 F CA -0.509 57.365 58.000 -0.210 0.000 1.080 70 F CB 0.412 39.372 39.000 -0.066 0.000 1.131 70 F HN 0.535 nan 8.300 nan 0.000 0.471 71 Y N 3.807 123.846 120.300 -0.436 0.000 2.301 71 Y HA 0.489 4.960 4.550 -0.133 0.000 0.295 71 Y C 1.520 177.061 175.900 -0.599 0.000 1.126 71 Y CA 0.247 58.121 58.100 -0.377 0.000 1.154 71 Y CB -0.494 37.837 38.460 -0.215 0.000 1.075 71 Y HN 0.641 nan 8.280 nan 0.000 0.534 72 G N -1.483 106.859 108.800 -0.765 0.000 2.325 72 G HA2 0.449 4.339 3.960 -0.117 0.000 0.295 72 G HA3 0.449 4.339 3.960 -0.117 0.000 0.295 72 G C -1.992 172.979 174.900 0.118 0.000 1.274 72 G CA -0.496 44.340 45.100 -0.440 0.000 0.857 72 G HN 0.413 nan 8.290 nan 0.000 0.499 73 H N -3.589 115.649 119.070 0.280 0.000 3.064 73 H HA 0.924 5.461 4.556 -0.032 0.000 0.352 73 H C -0.547 174.975 175.328 0.323 0.000 1.260 73 H CA -0.214 56.048 56.048 0.357 0.000 1.160 73 H CB 1.041 31.025 29.762 0.370 0.000 1.879 73 H HN 1.104 nan 8.280 nan 0.000 0.544 74 R N 0.160 120.853 120.500 0.323 0.000 2.532 74 R HA 0.814 5.084 4.340 -0.117 0.000 0.297 74 R C -0.427 176.051 176.300 0.297 0.000 0.984 74 R CA -0.584 55.651 56.100 0.224 0.000 0.884 74 R CB 0.513 30.939 30.300 0.209 0.000 1.182 74 R HN 1.188 nan 8.270 nan 0.000 0.442 75 R N 1.271 121.906 120.500 0.225 0.000 2.870 75 R HA 0.626 4.896 4.340 -0.117 0.000 0.254 75 R C 0.492 176.895 176.300 0.172 0.000 1.392 75 R CA 0.332 56.557 56.100 0.207 0.000 1.322 75 R CB -0.865 29.540 30.300 0.175 0.000 1.205 75 R HN 1.356 nan 8.270 nan 0.000 0.597 80 Q N 3.117 122.795 119.800 -0.203 0.000 2.375 80 Q HA 0.853 5.123 4.340 -0.117 0.000 0.271 80 Q C -2.055 173.765 176.000 -0.299 0.000 1.074 80 Q CA -0.585 55.161 55.803 -0.095 0.000 0.808 80 Q CB 2.172 30.905 28.738 -0.008 0.000 1.327 80 Q HN 0.879 nan 8.270 nan 0.000 0.441 81 Y N 2.835 123.117 120.300 -0.029 0.000 2.328 81 Y HA 0.525 5.012 4.550 -0.104 0.000 0.336 81 Y C -1.054 174.708 175.900 -0.231 0.000 0.960 81 Y CA -0.777 57.201 58.100 -0.202 0.000 1.134 81 Y CB 1.292 39.559 38.460 -0.320 0.000 1.166 81 Y HN 0.498 nan 8.280 nan 0.000 0.464 82 L N 4.426 125.576 121.223 -0.120 0.000 2.296 82 L HA 0.468 4.738 4.340 -0.117 0.000 0.286 82 L C -1.073 175.697 176.870 -0.167 0.000 1.023 82 L CA -0.331 54.529 54.840 0.034 0.000 0.812 82 L CB 0.494 42.673 42.059 0.199 0.000 1.223 82 L HN 0.427 nan 8.230 nan 0.000 0.421 83 F N 4.943 124.929 119.950 0.059 0.000 2.350 83 F HA 0.535 5.020 4.527 -0.070 0.000 0.365 83 F C -0.077 175.734 175.800 0.019 0.000 1.122 83 F CA -0.295 57.692 58.000 -0.021 0.000 1.139 83 F CB 0.464 39.383 39.000 -0.136 0.000 1.220 83 F HN 0.172 nan 8.300 nan 0.000 0.499 84 L N 2.033 123.386 121.223 0.217 0.000 2.354 84 L HA 0.410 4.680 4.340 -0.117 0.000 0.269 84 L C 0.089 177.027 176.870 0.113 0.000 1.005 84 L CA -1.172 53.715 54.840 0.078 0.000 0.819 84 L CB 2.022 44.166 42.059 0.141 0.000 1.311 84 L HN 0.490 nan 8.230 nan 0.000 0.423 85 E N 1.301 121.436 120.200 -0.108 0.000 2.502 85 E HA -0.119 4.161 4.350 -0.117 0.000 0.261 85 E C -1.510 175.242 176.600 0.253 0.000 0.974 85 E CA -0.026 56.461 56.400 0.144 0.000 0.936 85 E CB 0.555 30.268 29.700 0.023 0.000 0.926 85 E HN 0.414 nan 8.360 nan 0.000 0.459 86 Y N 4.474 124.890 120.300 0.194 0.000 2.313 86 Y HA 0.321 4.800 4.550 -0.118 0.000 0.332 86 Y C -0.955 175.008 175.900 0.105 0.000 1.071 86 Y CA -1.093 57.086 58.100 0.132 0.000 1.169 86 Y CB 0.857 39.396 38.460 0.132 0.000 1.192 86 Y HN 0.524 nan 8.280 nan 0.000 0.487 87 C N 5.583 124.527 119.300 -0.594 0.000 2.294 87 C HA 0.214 4.603 4.460 -0.117 0.000 0.319 87 C C 1.401 175.952 174.990 -0.732 0.000 1.164 87 C CA -0.180 58.556 59.018 -0.469 0.000 1.497 87 C CB -0.644 26.966 27.740 -0.217 0.000 2.061 87 C HN 0.981 nan 8.230 nan 0.000 0.438 88 S N 1.853 117.201 115.700 -0.588 0.000 2.515 88 S HA -0.045 4.354 4.470 -0.117 0.000 0.231 88 S C 1.724 176.241 174.600 -0.139 0.000 0.987 88 S CA 1.320 59.322 58.200 -0.331 0.000 0.936 88 S CB -0.182 63.021 63.200 0.004 0.000 0.766 88 S HN 0.915 nan 8.310 nan 0.000 0.528 89 G N 0.763 109.484 108.800 -0.131 0.000 2.448 89 G HA2 0.407 4.297 3.960 -0.117 0.000 0.218 89 G HA3 0.407 4.297 3.960 -0.117 0.000 0.218 89 G C 1.005 175.868 174.900 -0.062 0.000 1.135 89 G CA 0.257 45.322 45.100 -0.059 0.000 0.784 89 G HN 1.340 nan 8.290 nan 0.000 0.543 90 G N 0.016 108.755 108.800 -0.102 0.000 2.587 90 G HA2 -0.081 3.809 3.960 -0.117 0.000 0.212 90 G HA3 -0.081 3.809 3.960 -0.117 0.000 0.212 90 G C -0.132 174.723 174.900 -0.074 0.000 1.327 90 G CA -0.001 45.057 45.100 -0.068 0.000 0.898 90 G HN 0.948 nan 8.290 nan 0.000 0.551 91 E N -0.535 119.636 120.200 -0.048 0.000 2.250 91 E HA 0.638 4.918 4.350 -0.117 0.000 0.269 91 E C 1.391 177.937 176.600 -0.091 0.000 1.018 91 E CA -0.484 55.878 56.400 -0.063 0.000 0.873 91 E CB 1.723 31.417 29.700 -0.010 0.000 1.134 91 E HN 0.958 nan 8.360 nan 0.000 0.403 92 L N 1.268 122.384 121.223 -0.178 0.000 2.201 92 L HA 0.013 4.283 4.340 -0.117 0.000 0.212 92 L C 1.788 178.571 176.870 -0.145 0.000 1.105 92 L CA 1.316 55.987 54.840 -0.280 0.000 0.775 92 L CB -0.394 41.402 42.059 -0.438 0.000 0.913 92 L HN 0.812 nan 8.230 nan 0.000 0.440 93 F N 0.125 120.000 119.950 -0.124 0.000 2.202 93 F HA -0.252 4.205 4.527 -0.118 0.000 0.301 93 F C 1.668 177.430 175.800 -0.063 0.000 1.082 93 F CA 1.066 59.018 58.000 -0.081 0.000 1.313 93 F CB 0.018 38.980 39.000 -0.063 0.000 1.024 93 F HN 0.230 nan 8.300 nan 0.000 0.495 94 D N -0.499 119.984 120.400 0.139 0.000 2.336 94 D HA -0.004 4.566 4.640 -0.117 0.000 0.229 94 D C 1.564 177.893 176.300 0.048 0.000 1.061 94 D CA 0.375 54.418 54.000 0.072 0.000 0.875 94 D CB -0.006 40.817 40.800 0.040 0.000 0.904 94 D HN 0.213 nan 8.370 nan 0.000 0.525 95 R N 0.040 120.563 120.500 0.038 0.000 2.437 95 R HA 0.292 4.562 4.340 -0.117 0.000 0.257 95 R C 0.386 176.723 176.300 0.061 0.000 0.927 95 R CA -0.163 55.963 56.100 0.043 0.000 1.078 95 R CB 0.996 31.308 30.300 0.021 0.000 1.161 95 R HN 0.177 nan 8.270 nan 0.000 0.529 96 I N 1.842 122.456 120.570 0.074 0.000 2.330 96 I HA 0.161 4.261 4.170 -0.117 0.000 0.289 96 I C 0.172 176.329 176.117 0.066 0.000 1.001 96 I CA -0.985 60.361 61.300 0.076 0.000 1.193 96 I CB 1.556 39.620 38.000 0.107 0.000 1.345 96 I HN -0.211 nan 8.210 nan 0.000 0.461 97 E N 9.384 129.607 120.200 0.037 0.000 2.299 97 E HA 0.207 4.487 4.350 -0.117 0.000 0.272 97 E C -2.384 174.219 176.600 0.005 0.000 1.043 97 E CA -1.638 54.773 56.400 0.017 0.000 0.895 97 E CB 0.605 30.311 29.700 0.010 0.000 1.011 97 E HN 0.205 nan 8.360 nan 0.000 0.432 98 P HA 0.010 nan 4.420 nan 0.000 0.265 98 P C -0.326 176.953 177.300 -0.036 0.000 1.193 98 P CA 0.540 63.626 63.100 -0.024 0.000 0.765 98 P CB 0.472 32.150 31.700 -0.037 0.000 0.823 99 D N 1.016 121.384 120.400 -0.053 0.000 2.880 99 D HA -0.219 4.350 4.640 -0.117 0.000 0.198 99 D C 0.594 176.856 176.300 -0.063 0.000 1.059 99 D CA 1.536 55.496 54.000 -0.067 0.000 1.019 99 D CB -1.266 39.500 40.800 -0.057 0.000 1.112 99 D HN 0.356 nan 8.370 nan 0.000 0.424 100 I N -2.201 118.341 120.570 -0.047 0.000 3.366 100 I HA 0.432 4.532 4.170 -0.117 0.000 0.267 100 I C 1.934 178.025 176.117 -0.043 0.000 1.149 100 I CA 0.591 61.867 61.300 -0.040 0.000 1.436 100 I CB 0.222 38.209 38.000 -0.022 0.000 1.379 100 I HN 0.297 nan 8.210 nan 0.000 0.460 101 G N 2.087 110.870 108.800 -0.028 0.000 2.715 101 G HA2 -0.150 3.740 3.960 -0.117 0.000 0.221 101 G HA3 -0.150 3.740 3.960 -0.117 0.000 0.221 101 G C -0.313 174.593 174.900 0.009 0.000 1.204 101 G CA 0.034 45.121 45.100 -0.022 0.000 1.063 101 G HN 0.346 nan 8.290 nan 0.000 0.586 102 M N -1.383 118.228 119.600 0.018 0.000 2.721 102 M HA 0.706 5.116 4.480 -0.117 0.000 0.271 102 M C -3.199 173.122 176.300 0.035 0.000 1.259 102 M CA -1.763 53.563 55.300 0.043 0.000 0.835 102 M CB 1.605 34.260 32.600 0.091 0.000 1.689 102 M HN 0.371 nan 8.290 nan 0.000 0.470 103 P HA 0.116 nan 4.420 nan 0.000 0.265 103 P C -0.065 177.257 177.300 0.036 0.000 1.193 103 P CA 0.185 63.300 63.100 0.025 0.000 0.765 103 P CB 0.601 32.308 31.700 0.011 0.000 0.823 104 E N 4.054 124.286 120.200 0.054 0.000 2.130 104 E HA -0.209 4.070 4.350 -0.117 0.000 0.196 104 E C -0.788 175.864 176.600 0.088 0.000 0.998 104 E CA 1.607 58.076 56.400 0.116 0.000 0.806 104 E CB -0.996 28.800 29.700 0.160 0.000 0.738 104 E HN 0.434 nan 8.360 nan 0.000 0.459 105 P HA -0.128 nan 4.420 nan 0.000 0.216 105 P C 0.454 177.671 177.300 -0.139 0.000 1.150 105 P CA 1.351 64.406 63.100 -0.073 0.000 0.837 105 P CB 0.028 31.688 31.700 -0.067 0.000 0.786 106 D N -0.772 119.554 120.400 -0.124 0.000 2.162 106 D HA -0.049 4.521 4.640 -0.117 0.000 0.203 106 D C 2.027 178.194 176.300 -0.222 0.000 0.967 106 D CA 1.239 55.076 54.000 -0.271 0.000 0.840 106 D CB -0.872 39.830 40.800 -0.164 0.000 0.972 106 D HN 0.028 nan 8.370 nan 0.000 0.482 107 A N 1.063 123.904 122.820 0.036 0.000 1.892 107 A HA -0.283 3.967 4.320 -0.117 0.000 0.218 107 A C 2.154 179.842 177.584 0.172 0.000 1.188 107 A CA 1.904 54.052 52.037 0.184 0.000 0.631 107 A CB -0.771 18.336 19.000 0.178 0.000 0.822 107 A HN 0.226 nan 8.150 nan 0.000 0.447 108 Q N -0.826 118.981 119.800 0.011 0.000 2.050 108 Q HA -0.218 4.051 4.340 -0.117 0.000 0.202 108 Q C 2.424 178.075 176.000 -0.582 0.000 0.980 108 Q CA 1.706 57.272 55.803 -0.394 0.000 0.840 108 Q CB -0.180 28.111 28.738 -0.745 0.000 0.898 108 Q HN 0.694 nan 8.270 nan 0.000 0.424 109 R N -0.599 119.656 120.500 -0.409 0.000 2.083 109 R HA -0.179 4.091 4.340 -0.117 0.000 0.237 109 R C 2.081 178.304 176.300 -0.128 0.000 1.137 109 R CA 1.804 57.728 56.100 -0.294 0.000 0.951 109 R CB -0.307 29.785 30.300 -0.346 0.000 0.851 109 R HN 0.219 nan 8.270 nan 0.000 0.434 110 F N -0.123 119.820 119.950 -0.012 0.000 2.134 110 F HA -0.141 4.316 4.527 -0.117 0.000 0.299 110 F C 2.114 177.961 175.800 0.079 0.000 1.097 110 F CA 0.954 58.973 58.000 0.031 0.000 1.264 110 F CB -0.937 38.082 39.000 0.033 0.000 1.001 110 F HN 0.036 nan 8.300 nan 0.000 0.479 111 F N 0.269 120.298 119.950 0.132 0.000 2.171 111 F HA -0.182 4.275 4.527 -0.116 0.000 0.300 111 F C 2.590 178.484 175.800 0.155 0.000 1.090 111 F CA 1.724 59.800 58.000 0.127 0.000 1.293 111 F CB -0.778 38.326 39.000 0.174 0.000 1.013 111 F HN 0.069 nan 8.300 nan 0.000 0.486 112 H N -0.745 118.370 119.070 0.075 0.000 2.319 112 H HA -0.206 4.279 4.556 -0.117 0.000 0.299 112 H C 2.190 177.526 175.328 0.013 0.000 1.092 112 H CA 1.656 57.679 56.048 -0.040 0.000 1.302 112 H CB -0.173 29.494 29.762 -0.159 0.000 1.373 112 H HN 0.394 nan 8.280 nan 0.000 0.497 113 Q N 0.058 119.957 119.800 0.165 0.000 2.123 113 Q HA -0.108 4.162 4.340 -0.117 0.000 0.199 113 Q C 2.307 178.352 176.000 0.074 0.000 0.966 113 Q CA 0.811 56.692 55.803 0.131 0.000 0.845 113 Q CB -0.002 28.828 28.738 0.154 0.000 0.907 113 Q HN 0.314 nan 8.270 nan 0.000 0.439 114 L N 0.112 121.346 121.223 0.019 0.000 2.083 114 L HA -0.143 4.127 4.340 -0.117 0.000 0.209 114 L C 1.992 178.776 176.870 -0.144 0.000 1.083 114 L CA 1.640 56.435 54.840 -0.076 0.000 0.752 114 L CB -0.240 41.754 42.059 -0.109 0.000 0.899 114 L HN 0.191 nan 8.230 nan 0.000 0.433 115 M N -0.633 118.860 119.600 -0.179 0.000 2.156 115 M HA -0.025 4.385 4.480 -0.117 0.000 0.264 115 M C 2.428 178.698 176.300 -0.050 0.000 1.067 115 M CA 1.523 56.729 55.300 -0.155 0.000 1.131 115 M CB -1.585 30.957 32.600 -0.096 0.000 1.368 115 M HN 0.431 nan 8.290 nan 0.000 0.416 116 A N 0.478 123.316 122.820 0.031 0.000 1.883 116 A HA -0.081 4.168 4.320 -0.117 0.000 0.217 116 A C 2.417 179.968 177.584 -0.055 0.000 1.186 116 A CA 2.203 54.284 52.037 0.072 0.000 0.624 116 A CB -1.552 17.558 19.000 0.183 0.000 0.822 116 A HN 0.499 nan 8.150 nan 0.000 0.444 117 G N -0.694 108.080 108.800 -0.044 0.000 2.446 117 G HA2 -0.156 3.734 3.960 -0.117 0.000 0.217 117 G HA3 -0.156 3.734 3.960 -0.117 0.000 0.217 117 G C 1.522 176.357 174.900 -0.108 0.000 1.168 117 G CA 1.414 46.446 45.100 -0.113 0.000 0.771 117 G HN 0.361 nan 8.290 nan 0.000 0.551 118 V N 0.353 120.180 119.914 -0.144 0.000 2.358 118 V HA -0.138 3.912 4.120 -0.117 0.000 0.246 118 V C 3.020 178.916 176.094 -0.330 0.000 1.047 118 V CA 1.283 63.417 62.300 -0.276 0.000 1.035 118 V CB -0.293 31.337 31.823 -0.321 0.000 0.658 118 V HN 0.238 nan 8.190 nan 0.000 0.452 119 V N -0.494 119.318 119.914 -0.170 0.000 2.282 119 V HA -0.339 3.711 4.120 -0.117 0.000 0.249 119 V C 2.227 178.311 176.094 -0.016 0.000 1.057 119 V CA 2.714 64.976 62.300 -0.063 0.000 1.032 119 V CB -0.810 31.013 31.823 -0.001 0.000 0.645 119 V HN 0.682 nan 8.190 nan 0.000 0.447 120 Y N 0.591 120.782 120.300 -0.182 0.000 2.070 120 Y HA -0.267 4.212 4.550 -0.119 0.000 0.280 120 Y C 2.245 178.116 175.900 -0.048 0.000 1.148 120 Y CA 1.923 59.920 58.100 -0.173 0.000 1.125 120 Y CB -0.496 37.668 38.460 -0.494 0.000 0.975 120 Y HN 0.143 nan 8.280 nan 0.000 0.492 121 L N -0.511 120.638 121.223 -0.122 0.000 1.990 121 L HA -0.342 3.928 4.340 -0.117 0.000 0.213 121 L C 2.530 179.469 176.870 0.116 0.000 1.072 121 L CA 2.177 56.989 54.840 -0.046 0.000 0.755 121 L CB -1.089 41.085 42.059 0.191 0.000 0.889 121 L HN 0.402 nan 8.230 nan 0.000 0.432 122 H N -0.906 118.237 119.070 0.121 0.000 2.422 122 H HA -0.124 4.361 4.556 -0.117 0.000 0.298 122 H C 2.291 177.699 175.328 0.134 0.000 1.098 122 H CA 0.404 56.630 56.048 0.297 0.000 1.315 122 H CB -0.168 29.736 29.762 0.236 0.000 1.382 122 H HN 0.458 nan 8.280 nan 0.000 0.523 123 G N 1.595 110.452 108.800 0.094 0.000 2.442 123 G HA2 -0.214 3.676 3.960 -0.117 0.000 0.219 123 G HA3 -0.214 3.676 3.960 -0.117 0.000 0.219 123 G C 1.447 176.275 174.900 -0.119 0.000 1.141 123 G CA 1.018 46.106 45.100 -0.020 0.000 0.763 123 G HN 0.572 nan 8.290 nan 0.000 0.554 124 I N -2.775 117.660 120.570 -0.225 0.000 3.874 124 I HA 0.548 4.648 4.170 -0.117 0.000 0.331 124 I C 1.154 177.145 176.117 -0.209 0.000 1.489 124 I CA 0.135 61.295 61.300 -0.233 0.000 1.187 124 I CB -0.099 37.711 38.000 -0.317 0.000 1.150 124 I HN 0.169 nan 8.210 nan 0.000 0.412 125 G N 2.304 110.952 108.800 -0.254 0.000 2.176 125 G HA2 -0.251 3.639 3.960 -0.117 0.000 0.252 125 G HA3 -0.251 3.639 3.960 -0.117 0.000 0.252 125 G C -0.107 174.562 174.900 -0.385 0.000 1.024 125 G CA 0.354 45.072 45.100 -0.637 0.000 0.755 125 G HN 0.565 nan 8.290 nan 0.000 0.507 126 I N 0.418 121.068 120.570 0.133 0.000 2.404 126 I HA 0.523 4.623 4.170 -0.117 0.000 0.293 126 I C 0.324 176.800 176.117 0.599 0.000 0.992 126 I CA -0.683 60.808 61.300 0.320 0.000 1.149 126 I CB 2.241 40.346 38.000 0.176 0.000 1.315 126 I HN 0.102 nan 8.210 nan 0.000 0.446 127 T N 3.636 118.498 114.554 0.514 0.000 2.797 127 T HA 0.211 4.491 4.350 -0.117 0.000 0.279 127 T C 0.847 175.728 174.700 0.303 0.000 0.991 127 T CA -0.314 62.007 62.100 0.369 0.000 0.979 127 T CB 0.805 69.753 68.868 0.132 0.000 0.943 127 T HN 0.629 nan 8.240 nan 0.000 0.444 128 H N 4.900 124.086 119.070 0.193 0.000 2.326 128 H HA 0.050 4.535 4.556 -0.117 0.000 0.301 128 H C 1.285 176.621 175.328 0.014 0.000 1.081 128 H CA 2.067 58.143 56.048 0.047 0.000 1.334 128 H CB 0.200 29.907 29.762 -0.090 0.000 1.385 128 H HN 0.829 nan 8.280 nan 0.000 0.504 129 R N -0.670 119.954 120.500 0.206 0.000 3.840 129 R HA -0.174 4.096 4.340 -0.117 0.000 0.464 129 R C -0.483 175.903 176.300 0.143 0.000 0.986 129 R CA 1.206 57.385 56.100 0.131 0.000 1.305 129 R CB -1.629 28.710 30.300 0.066 0.000 1.950 129 R HN 0.353 nan 8.270 nan 0.000 0.526 130 D N 0.367 120.957 120.400 0.317 0.000 3.078 130 D HA 0.285 4.854 4.640 -0.117 0.000 0.363 130 D C -0.443 175.904 176.300 0.079 0.000 1.391 130 D CA -0.250 53.859 54.000 0.181 0.000 0.754 130 D CB 0.265 41.119 40.800 0.089 0.000 1.238 130 D HN 0.149 nan 8.370 nan 0.000 0.500 131 I N 2.369 122.907 120.570 -0.054 0.000 2.505 131 I HA 0.125 4.225 4.170 -0.117 0.000 0.287 131 I C 0.487 176.376 176.117 -0.380 0.000 1.104 131 I CA 0.525 61.638 61.300 -0.312 0.000 1.387 131 I CB 0.158 38.018 38.000 -0.233 0.000 1.404 131 I HN 0.064 nan 8.210 nan 0.000 0.528 132 K N 5.587 125.680 120.400 -0.512 0.000 2.607 132 K HA 0.448 4.698 4.320 -0.117 0.000 0.287 132 K C -2.906 173.355 176.600 -0.564 0.000 0.996 132 K CA -1.528 54.266 56.287 -0.821 0.000 0.876 132 K CB 1.458 33.237 32.500 -1.203 0.000 1.496 132 K HN -0.100 nan 8.250 nan 0.000 0.415 133 P HA -0.138 nan 4.420 nan 0.000 0.219 133 P C 0.222 177.318 177.300 -0.339 0.000 1.146 133 P CA 1.261 63.963 63.100 -0.662 0.000 0.808 133 P CB 0.150 30.996 31.700 -1.425 0.000 0.779 134 E N -0.918 119.201 120.200 -0.134 0.000 2.265 134 E HA -0.109 4.171 4.350 -0.117 0.000 0.196 134 E C 0.969 177.526 176.600 -0.072 0.000 0.996 134 E CA 0.848 57.261 56.400 0.021 0.000 0.832 134 E CB -0.598 29.156 29.700 0.089 0.000 0.756 134 E HN 0.275 nan 8.360 nan 0.000 0.491 135 N N -0.148 118.458 118.700 -0.158 0.000 2.234 135 N HA 0.144 4.814 4.740 -0.117 0.000 0.227 135 N C -0.781 174.610 175.510 -0.199 0.000 1.151 135 N CA 0.086 53.046 53.050 -0.151 0.000 0.865 135 N CB 0.762 39.157 38.487 -0.153 0.000 1.066 135 N HN 0.095 nan 8.380 nan 0.000 0.515 136 L N 1.508 122.603 121.223 -0.213 0.000 2.295 136 L HA 0.487 4.757 4.340 -0.117 0.000 0.281 136 L C -0.232 176.528 176.870 -0.184 0.000 1.018 136 L CA -0.375 54.337 54.840 -0.213 0.000 0.841 136 L CB 1.287 43.186 42.059 -0.266 0.000 1.218 136 L HN -0.234 nan 8.230 nan 0.000 0.424 137 L N 3.798 124.942 121.223 -0.132 0.000 2.358 137 L HA 0.648 4.918 4.340 -0.117 0.000 0.268 137 L C -0.471 176.334 176.870 -0.108 0.000 1.032 137 L CA -0.829 53.942 54.840 -0.115 0.000 0.805 137 L CB 1.732 43.742 42.059 -0.082 0.000 1.253 137 L HN 0.422 nan 8.230 nan 0.000 0.452 138 L N 0.570 121.733 121.223 -0.100 0.000 2.365 138 L HA 0.400 4.670 4.340 -0.117 0.000 0.273 138 L C -0.649 176.191 176.870 -0.050 0.000 1.000 138 L CA -0.888 53.920 54.840 -0.052 0.000 0.819 138 L CB 1.859 43.893 42.059 -0.042 0.000 1.284 138 L HN 0.625 nan 8.230 nan 0.000 0.418 139 D N 1.246 121.639 120.400 -0.012 0.000 2.453 139 D HA 0.023 4.592 4.640 -0.117 0.000 0.282 139 D C 0.943 177.246 176.300 0.004 0.000 1.222 139 D CA -0.354 53.635 54.000 -0.018 0.000 1.079 139 D CB 0.379 41.186 40.800 0.011 0.000 1.128 139 D HN 0.593 nan 8.370 nan 0.000 0.568 140 E N 0.041 120.253 120.200 0.019 0.000 2.204 140 E HA -0.202 4.078 4.350 -0.117 0.000 0.194 140 E C 1.316 177.938 176.600 0.037 0.000 0.989 140 E CA 0.820 57.239 56.400 0.032 0.000 0.824 140 E CB -0.349 29.378 29.700 0.045 0.000 0.756 140 E HN 0.473 nan 8.360 nan 0.000 0.477 141 R N 0.741 121.264 120.500 0.038 0.000 2.391 141 R HA 0.048 4.318 4.340 -0.117 0.000 0.249 141 R C -0.314 176.019 176.300 0.055 0.000 0.957 141 R CA 0.308 56.430 56.100 0.037 0.000 1.093 141 R CB 0.111 30.428 30.300 0.027 0.000 1.156 141 R HN -0.006 nan 8.270 nan 0.000 0.526 142 D N 0.773 121.221 120.400 0.080 0.000 2.945 142 D HA -0.160 4.410 4.640 -0.117 0.000 0.225 142 D C -0.914 175.513 176.300 0.211 0.000 1.158 142 D CA 0.867 54.962 54.000 0.158 0.000 0.805 142 D CB -0.988 39.916 40.800 0.173 0.000 1.098 142 D HN 0.285 nan 8.370 nan 0.000 0.426 143 N N 0.764 119.538 118.700 0.124 0.000 2.497 143 N HA 0.221 4.891 4.740 -0.117 0.000 0.271 143 N C 0.529 176.111 175.510 0.119 0.000 1.142 143 N CA -0.254 52.869 53.050 0.122 0.000 0.965 143 N CB 1.225 39.750 38.487 0.064 0.000 1.077 143 N HN 0.356 nan 8.380 nan 0.000 0.462 144 L N 2.286 123.601 121.223 0.153 0.000 2.380 144 L HA 0.211 4.481 4.340 -0.117 0.000 0.273 144 L C -0.363 176.532 176.870 0.041 0.000 1.138 144 L CA -0.092 54.787 54.840 0.066 0.000 0.832 144 L CB 0.315 42.428 42.059 0.090 0.000 1.124 144 L HN 0.237 nan 8.230 nan 0.000 0.454 145 K N 7.109 127.509 120.400 0.001 0.000 2.463 145 K HA 0.430 4.679 4.320 -0.117 0.000 0.255 145 K C -0.821 175.780 176.600 0.001 0.000 0.942 145 K CA -0.539 55.765 56.287 0.027 0.000 0.814 145 K CB 2.123 34.641 32.500 0.030 0.000 1.122 145 K HN 0.610 nan 8.250 nan 0.000 0.425 146 I N 1.841 122.429 120.570 0.030 0.000 2.588 146 I HA 0.001 4.101 4.170 -0.117 0.000 0.283 146 I C 0.819 176.958 176.117 0.037 0.000 1.119 146 I CA 0.360 61.638 61.300 -0.037 0.000 1.419 146 I CB 0.817 38.801 38.000 -0.026 0.000 1.394 146 I HN 0.554 nan 8.210 nan 0.000 0.562 147 S N 4.935 120.588 115.700 -0.079 0.000 2.569 147 S HA 0.463 4.863 4.470 -0.117 0.000 0.280 147 S C -0.861 173.706 174.600 -0.055 0.000 1.111 147 S CA -0.566 57.636 58.200 0.004 0.000 0.887 147 S CB 1.675 64.882 63.200 0.012 0.000 1.095 147 S HN 0.793 nan 8.310 nan 0.000 0.476 148 D N 1.225 121.618 120.400 -0.010 0.000 4.288 148 D HA -0.149 4.421 4.640 -0.117 0.000 0.248 148 D C -0.848 175.264 176.300 -0.313 0.000 1.054 148 D CA 0.366 54.333 54.000 -0.054 0.000 1.179 148 D CB -1.467 39.310 40.800 -0.039 0.000 0.859 148 D HN 0.494 nan 8.370 nan 0.000 0.402 149 F N 1.030 120.916 119.950 -0.106 0.000 2.660 149 F HA 0.357 4.814 4.527 -0.117 0.000 0.297 149 F C 2.285 177.979 175.800 -0.177 0.000 1.132 149 F CA 0.215 58.098 58.000 -0.195 0.000 1.372 149 F CB 0.514 39.444 39.000 -0.117 0.000 1.003 149 F HN 0.395 nan 8.300 nan 0.000 0.524 150 G N 0.293 109.061 108.800 -0.053 0.000 2.475 150 G HA2 -0.207 3.682 3.960 -0.117 0.000 0.220 150 G HA3 -0.207 3.682 3.960 -0.117 0.000 0.220 150 G C 1.464 176.322 174.900 -0.069 0.000 1.125 150 G CA 0.773 45.842 45.100 -0.053 0.000 0.755 150 G HN 0.423 nan 8.290 nan 0.000 0.565 151 L N 0.298 121.445 121.223 -0.128 0.000 2.640 151 L HA 0.408 4.678 4.340 -0.117 0.000 0.230 151 L C 1.581 178.400 176.870 -0.084 0.000 1.123 151 L CA -0.418 54.364 54.840 -0.098 0.000 0.900 151 L CB 0.136 42.134 42.059 -0.101 0.000 1.146 151 L HN 0.207 nan 8.230 nan 0.000 0.484 152 A N 0.004 122.771 122.820 -0.089 0.000 2.366 152 A HA 0.492 4.742 4.320 -0.117 0.000 0.249 152 A C 0.164 177.785 177.584 0.062 0.000 1.084 152 A CA 0.404 52.452 52.037 0.019 0.000 0.794 152 A CB 0.697 19.821 19.000 0.205 0.000 1.034 152 A HN 0.103 nan 8.150 nan 0.000 0.491 153 T N -0.285 114.333 114.554 0.108 0.000 2.821 153 T HA 0.462 4.742 4.350 -0.117 0.000 0.306 153 T C -1.096 173.690 174.700 0.143 0.000 1.313 153 T CA -0.387 61.767 62.100 0.090 0.000 1.012 153 T CB 1.135 70.040 68.868 0.062 0.000 1.298 153 T HN 0.634 nan 8.240 nan 0.000 0.502 154 V N 4.359 124.322 119.914 0.082 0.000 2.498 154 V HA 0.390 4.440 4.120 -0.117 0.000 0.279 154 V C 0.533 176.687 176.094 0.100 0.000 1.048 154 V CA 0.142 62.477 62.300 0.058 0.000 0.967 154 V CB 0.715 32.535 31.823 -0.005 0.000 0.988 154 V HN 0.871 nan 8.190 nan 0.000 0.473 155 F N 2.817 122.786 119.950 0.031 0.000 2.831 155 F HA 0.538 4.994 4.527 -0.118 0.000 0.334 155 F C 0.549 176.367 175.800 0.030 0.000 1.071 155 F CA -0.492 57.517 58.000 0.015 0.000 1.172 155 F CB 0.341 39.343 39.000 0.003 0.000 1.054 155 F HN 0.315 nan 8.300 nan 0.000 0.572 156 R N 0.789 120.865 120.500 -0.707 0.000 2.532 156 R HA 0.433 4.702 4.340 -0.117 0.000 0.297 156 R C -2.450 173.742 176.300 -0.179 0.000 0.984 156 R CA -0.641 55.201 56.100 -0.430 0.000 0.884 156 R CB 1.841 31.775 30.300 -0.610 0.000 1.182 156 R HN 0.269 nan 8.270 nan 0.000 0.442 157 Y N 4.091 124.280 120.300 -0.185 0.000 2.433 157 Y HA 0.215 4.694 4.550 -0.119 0.000 0.337 157 Y C -0.502 175.343 175.900 -0.091 0.000 1.026 157 Y CA -0.714 57.308 58.100 -0.130 0.000 1.037 157 Y CB 1.590 39.989 38.460 -0.101 0.000 1.245 157 Y HN 0.823 nan 8.280 nan 0.000 0.443 158 N N 4.823 123.244 118.700 -0.465 0.000 2.727 158 N HA -0.304 4.365 4.740 -0.117 0.000 0.249 158 N C -0.416 175.019 175.510 -0.126 0.000 1.048 158 N CA 1.500 54.392 53.050 -0.263 0.000 0.714 158 N CB -1.029 37.382 38.487 -0.126 0.000 0.959 158 N HN 0.878 nan 8.380 nan 0.000 0.544 159 N N -2.116 116.505 118.700 -0.132 0.000 2.741 159 N HA -0.244 4.426 4.740 -0.117 0.000 0.251 159 N C -0.211 175.276 175.510 -0.039 0.000 1.112 159 N CA 1.094 54.096 53.050 -0.080 0.000 0.750 159 N CB -0.377 38.073 38.487 -0.062 0.000 1.119 159 N HN 0.492 nan 8.380 nan 0.000 0.561 160 R N 1.642 122.126 120.500 -0.026 0.000 2.480 160 R HA 0.321 4.591 4.340 -0.117 0.000 0.306 160 R C -0.535 175.777 176.300 0.019 0.000 0.958 160 R CA -0.503 55.603 56.100 0.010 0.000 0.861 160 R CB 1.038 31.355 30.300 0.029 0.000 1.171 160 R HN 0.210 nan 8.270 nan 0.000 0.445 161 E N 1.943 122.173 120.200 0.051 0.000 2.249 161 E HA 0.523 4.803 4.350 -0.117 0.000 0.280 161 E C -0.935 175.715 176.600 0.084 0.000 1.016 161 E CA -0.499 55.962 56.400 0.103 0.000 0.830 161 E CB 0.745 30.564 29.700 0.198 0.000 1.081 161 E HN 0.598 nan 8.360 nan 0.000 0.395 162 R N 4.527 125.080 120.500 0.089 0.000 2.338 162 R HA 0.388 4.658 4.340 -0.117 0.000 0.317 162 R C -0.372 175.933 176.300 0.008 0.000 0.968 162 R CA -0.561 55.556 56.100 0.029 0.000 0.849 162 R CB 0.194 30.500 30.300 0.009 0.000 1.128 162 R HN 0.591 nan 8.270 nan 0.000 0.448 163 L N 2.340 123.503 121.223 -0.099 0.000 2.467 163 L HA 0.417 4.687 4.340 -0.117 0.000 0.270 163 L C 0.335 177.041 176.870 -0.273 0.000 1.205 163 L CA -0.327 54.376 54.840 -0.229 0.000 0.828 163 L CB 0.458 42.320 42.059 -0.329 0.000 1.101 163 L HN 0.560 nan 8.230 nan 0.000 0.479 164 L N 1.646 122.599 121.223 -0.449 0.000 2.387 164 L HA 0.352 4.622 4.340 -0.117 0.000 0.266 164 L C 0.311 176.629 176.870 -0.919 0.000 1.059 164 L CA -0.266 54.251 54.840 -0.538 0.000 0.801 164 L CB 1.002 42.846 42.059 -0.358 0.000 1.223 164 L HN 0.787 nan 8.230 nan 0.000 0.456 165 N N -1.848 116.517 118.700 -0.559 0.000 1.986 165 N HA 0.094 4.764 4.740 -0.117 0.000 0.227 165 N C -0.434 175.014 175.510 -0.103 0.000 1.387 165 N CA -0.462 52.347 53.050 -0.400 0.000 0.810 165 N CB 0.387 38.728 38.487 -0.243 0.000 1.140 165 N HN 0.338 nan 8.380 nan 0.000 0.504 166 K N 0.746 121.124 120.400 -0.037 0.000 2.172 166 K HA 0.370 4.620 4.320 -0.117 0.000 0.276 166 K C -0.413 176.290 176.600 0.170 0.000 1.013 166 K CA -0.325 55.994 56.287 0.054 0.000 0.913 166 K CB 1.199 33.712 32.500 0.022 0.000 1.055 166 K HN 0.102 nan 8.250 nan 0.000 0.461 167 M N 3.467 123.143 119.600 0.125 0.000 2.135 167 M HA 0.172 4.581 4.480 -0.117 0.000 0.345 167 M C -0.739 175.599 176.300 0.063 0.000 1.340 167 M CA -0.334 55.030 55.300 0.106 0.000 1.162 167 M CB 0.245 32.878 32.600 0.055 0.000 1.570 167 M HN 0.603 nan 8.290 nan 0.000 0.454 168 C N 1.916 121.255 119.300 0.065 0.000 2.771 168 C HA 0.979 5.369 4.460 -0.117 0.000 0.333 168 C C 0.823 175.832 174.990 0.031 0.000 1.267 168 C CA 0.293 59.336 59.018 0.043 0.000 1.721 168 C CB 1.573 29.343 27.740 0.051 0.000 2.222 168 C HN 1.078 nan 8.230 nan 0.000 0.485 169 G N 1.215 110.036 108.800 0.034 0.000 2.428 169 G HA2 0.110 4.000 3.960 -0.117 0.000 0.202 169 G HA3 0.110 4.000 3.960 -0.117 0.000 0.202 169 G C -0.845 174.094 174.900 0.064 0.000 1.247 169 G CA -0.069 45.062 45.100 0.051 0.000 1.020 169 G HN 0.872 nan 8.290 nan 0.000 0.529 170 T N 1.146 115.768 114.554 0.113 0.000 2.949 170 T HA 0.519 4.799 4.350 -0.117 0.000 0.300 170 T C 1.649 176.466 174.700 0.195 0.000 0.988 170 T CA -0.177 62.019 62.100 0.160 0.000 0.993 170 T CB 1.602 70.600 68.868 0.217 0.000 0.984 170 T HN 0.665 nan 8.240 nan 0.000 0.442 171 L N 3.095 124.391 121.223 0.120 0.000 2.034 171 L HA -0.146 4.124 4.340 -0.117 0.000 0.217 171 L C -0.634 176.303 176.870 0.112 0.000 1.077 171 L CA 1.977 56.867 54.840 0.084 0.000 0.769 171 L CB -1.086 41.004 42.059 0.053 0.000 0.890 171 L HN 0.470 nan 8.230 nan 0.000 0.435 172 P HA -0.153 nan 4.420 nan 0.000 0.221 172 P C 0.848 178.056 177.300 -0.153 0.000 1.150 172 P CA 1.383 64.444 63.100 -0.065 0.000 0.800 172 P CB -0.024 31.502 31.700 -0.291 0.000 0.787 173 Y N -1.958 118.432 120.300 0.149 0.000 2.482 173 Y HA 0.134 4.615 4.550 -0.115 0.000 0.270 173 Y C 1.289 177.363 175.900 0.290 0.000 1.152 173 Y CA -0.258 57.958 58.100 0.193 0.000 1.292 173 Y CB -0.298 38.221 38.460 0.098 0.000 1.070 173 Y HN -0.238 nan 8.280 nan 0.000 0.528 174 V N 1.217 121.291 119.914 0.266 0.000 2.649 174 V HA 0.552 4.602 4.120 -0.117 0.000 0.292 174 V C 0.380 176.277 176.094 -0.329 0.000 1.055 174 V CA -0.985 61.334 62.300 0.033 0.000 1.023 174 V CB 0.706 32.501 31.823 -0.046 0.000 0.992 174 V HN 0.236 nan 8.190 nan 0.000 0.480 175 A N 8.415 130.862 122.820 -0.621 0.000 2.407 175 A HA 0.481 4.731 4.320 -0.117 0.000 0.248 175 A C -1.138 175.845 177.584 -1.001 0.000 1.082 175 A CA -0.853 50.380 52.037 -1.340 0.000 0.785 175 A CB 0.047 18.587 19.000 -0.766 0.000 1.020 175 A HN 0.767 nan 8.150 nan 0.000 0.489 176 P HA -0.233 nan 4.420 nan 0.000 0.216 176 P C 1.065 178.098 177.300 -0.445 0.000 1.150 176 P CA 1.696 64.387 63.100 -0.682 0.000 0.837 176 P CB 0.010 31.365 31.700 -0.574 0.000 0.786 177 E N 0.711 120.657 120.200 -0.423 0.000 2.204 177 E HA -0.171 4.108 4.350 -0.117 0.000 0.195 177 E C 2.196 178.563 176.600 -0.388 0.000 0.990 177 E CA 0.760 56.988 56.400 -0.287 0.000 0.821 177 E CB -1.396 28.190 29.700 -0.189 0.000 0.750 177 E HN 0.295 nan 8.360 nan 0.000 0.477 178 L N 0.366 121.199 121.223 -0.649 0.000 2.275 178 L HA -0.038 4.232 4.340 -0.117 0.000 0.215 178 L C 2.251 178.932 176.870 -0.315 0.000 1.119 178 L CA 0.738 55.114 54.840 -0.773 0.000 0.790 178 L CB 0.008 41.577 42.059 -0.818 0.000 0.919 178 L HN 0.076 nan 8.230 nan 0.000 0.443 179 L N -0.508 120.554 121.223 -0.268 0.000 2.477 179 L HA -0.004 4.266 4.340 -0.117 0.000 0.220 179 L C 1.895 178.704 176.870 -0.101 0.000 1.106 179 L CA 0.536 55.279 54.840 -0.161 0.000 0.851 179 L CB -0.088 41.863 42.059 -0.180 0.000 0.994 179 L HN 0.324 nan 8.230 nan 0.000 0.462 180 K N -1.846 118.495 120.400 -0.099 0.000 2.438 180 K HA 0.266 4.515 4.320 -0.117 0.000 0.206 180 K C 0.169 176.764 176.600 -0.009 0.000 1.081 180 K CA -0.455 55.802 56.287 -0.050 0.000 1.053 180 K CB 0.770 33.236 32.500 -0.057 0.000 0.908 180 K HN -0.086 nan 8.250 nan 0.000 0.556 181 R N 1.205 121.719 120.500 0.024 0.000 2.670 181 R HA 0.335 4.605 4.340 -0.117 0.000 0.289 181 R C 0.314 176.704 176.300 0.151 0.000 0.965 181 R CA -0.729 55.423 56.100 0.088 0.000 0.899 181 R CB 1.352 31.730 30.300 0.131 0.000 1.173 181 R HN 0.010 nan 8.270 nan 0.000 0.456 182 R N 0.838 121.386 120.500 0.080 0.000 2.075 182 R HA 0.000 4.270 4.340 -0.117 0.000 0.232 182 R C -0.234 176.049 176.300 -0.028 0.000 1.126 182 R CA 1.443 57.564 56.100 0.036 0.000 0.963 182 R CB 0.525 30.820 30.300 -0.009 0.000 0.858 182 R HN 0.562 nan 8.270 nan 0.000 0.435 183 E N -1.093 119.069 120.200 -0.063 0.000 2.343 183 E HA 0.353 4.633 4.350 -0.117 0.000 0.270 183 E C -1.450 175.047 176.600 -0.171 0.000 0.895 183 E CA -0.722 55.491 56.400 -0.311 0.000 0.767 183 E CB 2.086 31.635 29.700 -0.252 0.000 1.248 183 E HN -0.017 nan 8.360 nan 0.000 0.440 184 F N -2.101 117.769 119.950 -0.133 0.000 2.678 184 F HA 0.383 4.840 4.527 -0.118 0.000 0.308 184 F C -0.494 175.196 175.800 -0.183 0.000 1.118 184 F CA -1.241 56.676 58.000 -0.138 0.000 0.959 184 F CB 0.627 39.581 39.000 -0.075 0.000 1.305 184 F HN 0.298 nan 8.300 nan 0.000 0.443 185 H N 1.130 120.294 119.070 0.157 0.000 2.707 185 H HA 0.396 4.882 4.556 -0.117 0.000 0.359 185 H C 0.715 176.071 175.328 0.046 0.000 1.113 185 H CA 0.649 56.729 56.048 0.053 0.000 1.422 185 H CB 1.837 31.609 29.762 0.016 0.000 1.443 185 H HN 0.949 nan 8.280 nan 0.000 0.591 186 A N 3.489 126.294 122.820 -0.026 0.000 1.872 186 A HA -0.128 4.122 4.320 -0.117 0.000 0.214 186 A C 2.177 179.555 177.584 -0.344 0.000 1.187 186 A CA 1.253 53.162 52.037 -0.212 0.000 0.614 186 A CB -0.247 18.449 19.000 -0.506 0.000 0.826 186 A HN 0.807 nan 8.150 nan 0.000 0.442 187 E N -0.366 119.499 120.200 -0.558 0.000 2.031 187 E HA -0.147 4.133 4.350 -0.117 0.000 0.193 187 E C -0.696 175.847 176.600 -0.096 0.000 0.994 187 E CA 1.581 57.649 56.400 -0.553 0.000 0.800 187 E CB -0.865 28.529 29.700 -0.510 0.000 0.752 187 E HN 0.455 nan 8.360 nan 0.000 0.447 188 P HA -0.113 nan 4.420 nan 0.000 0.225 188 P C 1.183 178.562 177.300 0.132 0.000 1.148 188 P CA 0.796 63.951 63.100 0.091 0.000 0.779 188 P CB 0.132 31.889 31.700 0.096 0.000 0.780 189 V N 0.279 120.235 119.914 0.070 0.000 2.379 189 V HA -0.195 3.855 4.120 -0.117 0.000 0.245 189 V C 1.923 178.109 176.094 0.154 0.000 1.044 189 V CA 2.003 64.339 62.300 0.059 0.000 1.036 189 V CB -1.089 30.722 31.823 -0.019 0.000 0.664 189 V HN 0.088 nan 8.190 nan 0.000 0.453 190 D N -0.130 120.362 120.400 0.152 0.000 2.218 190 D HA -0.114 4.455 4.640 -0.117 0.000 0.204 190 D C 2.093 178.516 176.300 0.205 0.000 0.976 190 D CA 0.978 55.097 54.000 0.198 0.000 0.853 190 D CB -0.066 40.914 40.800 0.300 0.000 0.939 190 D HN 0.307 nan 8.370 nan 0.000 0.481 191 V N 0.517 120.568 119.914 0.229 0.000 2.323 191 V HA -0.153 3.897 4.120 -0.117 0.000 0.244 191 V C 2.160 178.409 176.094 0.258 0.000 1.041 191 V CA 1.020 63.450 62.300 0.218 0.000 1.025 191 V CB -0.354 31.591 31.823 0.204 0.000 0.656 191 V HN 0.377 nan 8.190 nan 0.000 0.451 192 W N 1.767 123.132 121.300 0.110 0.000 2.317 192 W HA -0.310 4.279 4.660 -0.118 0.000 0.318 192 W C 2.816 179.409 176.519 0.124 0.000 1.227 192 W CA 3.050 60.465 57.345 0.116 0.000 1.269 192 W CB -0.748 28.766 29.460 0.090 0.000 1.155 192 W HN 0.502 nan 8.180 nan 0.000 0.484 193 S N 0.073 116.039 115.700 0.443 0.000 2.400 193 S HA -0.235 4.165 4.470 -0.117 0.000 0.232 193 S C 1.998 176.712 174.600 0.190 0.000 1.025 193 S CA 1.635 60.039 58.200 0.340 0.000 0.993 193 S CB -1.322 62.045 63.200 0.277 0.000 0.808 193 S HN 0.303 nan 8.310 nan 0.000 0.478 194 C N 1.862 121.257 119.300 0.158 0.000 2.425 194 C HA 0.120 4.509 4.460 -0.117 0.000 0.277 194 C C 3.083 178.212 174.990 0.232 0.000 1.280 194 C CA 0.405 59.530 59.018 0.178 0.000 1.744 194 C CB -1.921 25.913 27.740 0.157 0.000 1.989 194 C HN 0.782 nan 8.230 nan 0.000 0.491 195 G N 0.995 109.859 108.800 0.107 0.000 2.433 195 G HA2 -0.151 3.739 3.960 -0.117 0.000 0.216 195 G HA3 -0.151 3.739 3.960 -0.117 0.000 0.216 195 G C 1.385 176.170 174.900 -0.192 0.000 1.186 195 G CA 0.788 45.845 45.100 -0.071 0.000 0.779 195 G HN 0.383 nan 8.290 nan 0.000 0.543 196 I N 1.059 121.492 120.570 -0.229 0.000 2.248 196 I HA -0.150 3.950 4.170 -0.117 0.000 0.248 196 I C 2.922 178.963 176.117 -0.126 0.000 1.107 196 I CA 0.847 61.994 61.300 -0.254 0.000 1.373 196 I CB -1.179 36.717 38.000 -0.174 0.000 1.055 196 I HN 0.039 nan 8.210 nan 0.000 0.418 197 V N 0.615 120.545 119.914 0.027 0.000 2.427 197 V HA -0.227 3.823 4.120 -0.117 0.000 0.248 197 V C 2.482 178.549 176.094 -0.046 0.000 1.051 197 V CA 1.163 63.472 62.300 0.014 0.000 1.048 197 V CB -0.585 31.249 31.823 0.019 0.000 0.666 197 V HN 0.306 nan 8.190 nan 0.000 0.456 198 L N 0.190 121.387 121.223 -0.043 0.000 2.046 198 L HA -0.133 4.137 4.340 -0.117 0.000 0.208 198 L C 2.438 179.166 176.870 -0.237 0.000 1.077 198 L CA 2.407 57.152 54.840 -0.159 0.000 0.747 198 L CB -1.157 40.669 42.059 -0.389 0.000 0.896 198 L HN 0.351 nan 8.230 nan 0.000 0.432 199 T N 0.022 114.412 114.554 -0.272 0.000 2.684 199 T HA -0.184 4.096 4.350 -0.117 0.000 0.267 199 T C 1.909 176.424 174.700 -0.310 0.000 1.036 199 T CA 1.470 63.364 62.100 -0.343 0.000 1.148 199 T CB -0.593 67.999 68.868 -0.461 0.000 0.863 199 T HN 0.524 nan 8.240 nan 0.000 0.436 200 A N 1.234 123.906 122.820 -0.246 0.000 1.972 200 A HA -0.006 4.244 4.320 -0.117 0.000 0.219 200 A C 2.321 179.827 177.584 -0.130 0.000 1.169 200 A CA 1.338 53.268 52.037 -0.179 0.000 0.635 200 A CB -0.637 18.288 19.000 -0.126 0.000 0.810 200 A HN 0.458 nan 8.150 nan 0.000 0.446 201 M N -1.077 118.452 119.600 -0.118 0.000 2.254 201 M HA 0.043 4.453 4.480 -0.117 0.000 0.265 201 M C 1.403 177.667 176.300 -0.061 0.000 1.066 201 M CA 1.106 56.373 55.300 -0.056 0.000 1.123 201 M CB -0.176 32.427 32.600 0.006 0.000 1.388 201 M HN 0.335 nan 8.290 nan 0.000 0.425 202 L N -1.379 119.768 121.223 -0.127 0.000 2.640 202 L HA 0.215 4.485 4.340 -0.117 0.000 0.230 202 L C 1.648 178.431 176.870 -0.144 0.000 1.123 202 L CA -0.085 54.676 54.840 -0.132 0.000 0.900 202 L CB 0.037 41.976 42.059 -0.201 0.000 1.146 202 L HN 0.174 nan 8.230 nan 0.000 0.484 203 A N -1.353 121.365 122.820 -0.171 0.000 2.530 203 A HA 0.464 4.714 4.320 -0.117 0.000 0.214 203 A C 1.524 179.012 177.584 -0.159 0.000 1.352 203 A CA 0.547 52.468 52.037 -0.194 0.000 1.035 203 A CB 0.370 19.183 19.000 -0.310 0.000 1.296 203 A HN 0.284 nan 8.150 nan 0.000 0.563 204 G N 0.580 109.308 108.800 -0.120 0.000 2.166 204 G HA2 -0.271 3.619 3.960 -0.117 0.000 0.260 204 G HA3 -0.271 3.619 3.960 -0.117 0.000 0.260 204 G C -0.063 174.785 174.900 -0.087 0.000 0.986 204 G CA 1.143 46.202 45.100 -0.068 0.000 0.683 204 G HN 1.343 nan 8.290 nan 0.000 0.527 205 E N -1.006 119.096 120.200 -0.164 0.000 2.408 205 E HA 0.709 4.988 4.350 -0.117 0.000 0.275 205 E C -0.459 175.961 176.600 -0.299 0.000 0.935 205 E CA -1.442 54.841 56.400 -0.194 0.000 0.775 205 E CB 1.153 30.724 29.700 -0.215 0.000 1.277 205 E HN 0.174 nan 8.360 nan 0.000 0.455 206 L N 2.238 123.284 121.223 -0.296 0.000 2.326 206 L HA 0.311 4.581 4.340 -0.117 0.000 0.278 206 L C -1.392 175.145 176.870 -0.555 0.000 1.092 206 L CA -1.785 52.784 54.840 -0.452 0.000 0.810 206 L CB 1.000 42.827 42.059 -0.388 0.000 1.153 206 L HN 0.603 nan 8.230 nan 0.000 0.439 207 P HA -0.059 nan 4.420 nan 0.000 0.222 207 P C -0.806 176.292 177.300 -0.336 0.000 1.153 207 P CA 0.988 63.593 63.100 -0.825 0.000 0.798 207 P CB 0.162 31.052 31.700 -1.349 0.000 0.796 208 W N -2.322 118.938 121.300 -0.067 0.000 3.066 208 W HA 0.412 5.002 4.660 -0.117 0.000 0.330 208 W C 0.060 176.549 176.519 -0.051 0.000 1.253 208 W CA -0.815 56.526 57.345 -0.007 0.000 1.187 208 W CB -0.425 29.090 29.460 0.091 0.000 1.434 208 W HN -0.442 nan 8.180 nan 0.000 0.572 209 D N 0.411 120.974 120.400 0.271 0.000 2.183 209 D HA -0.075 4.495 4.640 -0.117 0.000 0.203 209 D C 0.345 176.752 176.300 0.178 0.000 0.969 209 D CA 1.484 55.571 54.000 0.145 0.000 0.842 209 D CB 0.407 41.264 40.800 0.095 0.000 0.957 209 D HN 0.530 nan 8.370 nan 0.000 0.484 210 Q N -0.951 118.987 119.800 0.231 0.000 2.479 210 Q HA 0.281 4.551 4.340 -0.117 0.000 0.276 210 Q C -3.109 172.747 176.000 -0.240 0.000 0.989 210 Q CA -1.517 54.335 55.803 0.083 0.000 0.864 210 Q CB 2.264 30.995 28.738 -0.012 0.000 1.444 210 Q HN -0.238 nan 8.270 nan 0.000 0.388 211 P HA 0.019 nan 4.420 nan 0.000 0.226 211 P C -0.708 176.009 177.300 -0.971 0.000 1.783 211 P CA 0.373 62.670 63.100 -1.338 0.000 0.980 211 P CB -0.166 30.914 31.700 -1.033 0.000 1.967 212 S N -0.599 114.813 115.700 -0.481 0.000 2.599 212 S HA 0.375 4.775 4.470 -0.117 0.000 0.294 212 S C 0.544 175.202 174.600 0.096 0.000 1.094 212 S CA -0.581 57.538 58.200 -0.135 0.000 0.931 212 S CB 1.658 64.796 63.200 -0.103 0.000 1.093 212 S HN -0.186 nan 8.310 nan 0.000 0.488 213 D N 1.601 122.061 120.400 0.100 0.000 2.178 213 D HA -0.060 4.510 4.640 -0.117 0.000 0.202 213 D C 2.032 178.366 176.300 0.057 0.000 0.974 213 D CA 1.747 55.800 54.000 0.090 0.000 0.841 213 D CB -0.208 40.618 40.800 0.043 0.000 0.953 213 D HN 0.678 nan 8.370 nan 0.000 0.478 214 S N -0.971 114.751 115.700 0.038 0.000 2.537 214 S HA -0.109 4.290 4.470 -0.117 0.000 0.240 214 S C 1.053 175.682 174.600 0.049 0.000 0.981 214 S CA -0.146 58.073 58.200 0.032 0.000 0.948 214 S CB -0.622 62.588 63.200 0.018 0.000 0.759 214 S HN 0.281 nan 8.310 nan 0.000 0.531 215 C N 2.475 121.817 119.300 0.071 0.000 2.246 215 C HA 0.474 4.864 4.460 -0.117 0.000 0.329 215 C C 1.769 176.839 174.990 0.134 0.000 1.221 215 C CA -0.668 58.411 59.018 0.102 0.000 1.697 215 C CB 0.281 28.083 27.740 0.104 0.000 2.312 215 C HN 0.670 nan 8.230 nan 0.000 0.509 216 Q N 3.059 122.931 119.800 0.119 0.000 2.077 216 Q HA -0.193 4.077 4.340 -0.117 0.000 0.206 216 Q C 1.693 177.794 176.000 0.167 0.000 0.989 216 Q CA 2.430 58.302 55.803 0.115 0.000 0.853 216 Q CB 0.028 28.825 28.738 0.098 0.000 0.907 216 Q HN 0.874 nan 8.270 nan 0.000 0.418 217 E N -1.195 119.148 120.200 0.237 0.000 2.110 217 E HA -0.167 4.112 4.350 -0.117 0.000 0.193 217 E C 1.571 178.467 176.600 0.494 0.000 0.988 217 E CA 1.252 57.865 56.400 0.355 0.000 0.804 217 E CB -0.419 29.516 29.700 0.392 0.000 0.745 217 E HN 0.493 nan 8.360 nan 0.000 0.458 218 Y N 0.848 121.278 120.300 0.217 0.000 2.286 218 Y HA -0.104 4.376 4.550 -0.116 0.000 0.293 218 Y C 2.160 178.077 175.900 0.029 0.000 1.124 218 Y CA 1.260 59.324 58.100 -0.059 0.000 1.178 218 Y CB -0.278 37.873 38.460 -0.514 0.000 1.010 218 Y HN -0.066 nan 8.280 nan 0.000 0.536 219 S N 0.410 116.081 115.700 -0.049 0.000 2.370 219 S HA -0.213 4.187 4.470 -0.117 0.000 0.226 219 S C 1.544 176.093 174.600 -0.086 0.000 1.033 219 S CA 1.574 59.702 58.200 -0.120 0.000 1.011 219 S CB -0.410 62.776 63.200 -0.023 0.000 0.852 219 S HN 0.532 nan 8.310 nan 0.000 0.457 220 D N 0.427 120.850 120.400 0.039 0.000 2.097 220 D HA -0.109 4.461 4.640 -0.117 0.000 0.195 220 D C 1.509 177.828 176.300 0.032 0.000 0.989 220 D CA 0.717 54.750 54.000 0.054 0.000 0.827 220 D CB -0.390 40.489 40.800 0.132 0.000 0.966 220 D HN 0.556 nan 8.370 nan 0.000 0.456 221 W N 2.048 123.316 121.300 -0.052 0.000 2.338 221 W HA -0.200 4.390 4.660 -0.116 0.000 0.304 221 W C 1.510 177.866 176.519 -0.271 0.000 1.212 221 W CA 1.074 58.306 57.345 -0.187 0.000 1.264 221 W CB -0.088 29.381 29.460 0.014 0.000 1.142 221 W HN -0.029 nan 8.180 nan 0.000 0.512 222 K N 0.259 120.416 120.400 -0.405 0.000 2.362 222 K HA -0.151 4.099 4.320 -0.117 0.000 0.200 222 K C 1.401 177.779 176.600 -0.371 0.000 1.046 222 K CA 1.325 57.320 56.287 -0.486 0.000 0.952 222 K CB -0.164 32.065 32.500 -0.452 0.000 0.753 222 K HN 0.263 nan 8.250 nan 0.000 0.466 223 E N 0.205 120.232 120.200 -0.288 0.000 2.476 223 E HA 0.052 4.332 4.350 -0.117 0.000 0.196 223 E C -0.439 176.032 176.600 -0.215 0.000 1.029 223 E CA -0.086 56.192 56.400 -0.202 0.000 0.896 223 E CB 0.579 30.211 29.700 -0.114 0.000 1.012 223 E HN 0.056 nan 8.360 nan 0.000 0.475 224 K N 0.313 120.507 120.400 -0.344 0.000 3.281 224 K HA -0.192 4.058 4.320 -0.117 0.000 0.295 224 K C -0.540 175.942 176.600 -0.197 0.000 1.233 224 K CA 0.697 56.794 56.287 -0.317 0.000 0.866 224 K CB -1.878 30.476 32.500 -0.243 0.000 1.265 224 K HN 0.213 nan 8.250 nan 0.000 0.482 225 K N 1.750 122.019 120.400 -0.217 0.000 2.408 225 K HA 0.035 4.284 4.320 -0.117 0.000 0.231 225 K C 1.339 177.678 176.600 -0.435 0.000 1.261 225 K CA 0.628 56.660 56.287 -0.426 0.000 1.193 225 K CB -0.284 31.960 32.500 -0.426 0.000 1.431 225 K HN 0.295 nan 8.250 nan 0.000 0.243 226 T N -2.669 111.772 114.554 -0.189 0.000 3.118 226 T HA -0.112 4.167 4.350 -0.117 0.000 0.260 226 T C 1.527 176.307 174.700 0.134 0.000 1.139 226 T CA 0.208 62.354 62.100 0.078 0.000 1.085 226 T CB -0.421 68.538 68.868 0.151 0.000 0.934 226 T HN 0.556 nan 8.240 nan 0.000 0.518 227 Y N 1.124 121.529 120.300 0.175 0.000 2.632 227 Y HA 0.499 4.979 4.550 -0.117 0.000 0.301 227 Y C 0.544 176.526 175.900 0.137 0.000 1.172 227 Y CA -1.167 57.012 58.100 0.131 0.000 1.328 227 Y CB -0.941 37.569 38.460 0.082 0.000 1.016 227 Y HN 0.158 nan 8.280 nan 0.000 0.529 228 L N 0.982 122.168 121.223 -0.061 0.000 2.416 228 L HA 0.285 4.555 4.340 -0.117 0.000 0.262 228 L C 0.141 177.042 176.870 0.051 0.000 1.093 228 L CA -1.039 53.830 54.840 0.048 0.000 0.801 228 L CB 0.343 42.407 42.059 0.008 0.000 1.191 228 L HN 0.056 nan 8.230 nan 0.000 0.459 229 N N 1.989 120.669 118.700 -0.034 0.000 2.453 229 N HA 0.090 4.760 4.740 -0.117 0.000 0.253 229 N C -1.654 173.607 175.510 -0.416 0.000 1.252 229 N CA -1.163 51.773 53.050 -0.189 0.000 0.917 229 N CB 0.684 39.080 38.487 -0.152 0.000 1.117 229 N HN 0.411 nan 8.380 nan 0.000 0.442 230 P HA 0.018 nan 4.420 nan 0.000 0.245 230 P C 0.605 177.532 177.300 -0.622 0.000 1.206 230 P CA 0.682 63.322 63.100 -0.767 0.000 0.781 230 P CB 0.065 31.152 31.700 -1.021 0.000 0.994 231 W N 1.484 122.734 121.300 -0.083 0.000 2.402 231 W HA 0.053 4.642 4.660 -0.117 0.000 0.286 231 W C 2.502 179.007 176.519 -0.023 0.000 1.221 231 W CA 0.470 57.785 57.345 -0.051 0.000 1.257 231 W CB -0.984 28.506 29.460 0.050 0.000 1.120 231 W HN -0.064 nan 8.180 nan 0.000 0.551 232 K N 1.643 122.123 120.400 0.132 0.000 2.113 232 K HA -0.217 4.032 4.320 -0.117 0.000 0.208 232 K C 1.508 178.132 176.600 0.040 0.000 1.047 232 K CA 1.604 57.951 56.287 0.099 0.000 0.928 232 K CB -0.195 32.355 32.500 0.083 0.000 0.716 232 K HN 0.103 nan 8.250 nan 0.000 0.446 233 K N 0.132 120.517 120.400 -0.024 0.000 2.487 233 K HA 0.098 4.348 4.320 -0.117 0.000 0.192 233 K C 0.090 176.659 176.600 -0.050 0.000 1.027 233 K CA 0.237 56.495 56.287 -0.048 0.000 1.054 233 K CB 0.245 32.688 32.500 -0.096 0.000 0.824 233 K HN 0.191 nan 8.250 nan 0.000 0.510 234 I N 1.439 121.991 120.570 -0.030 0.000 2.354 234 I HA 0.068 4.168 4.170 -0.117 0.000 0.292 234 I C -0.001 176.099 176.117 -0.028 0.000 0.989 234 I CA -0.994 60.271 61.300 -0.057 0.000 1.188 234 I CB 1.432 39.392 38.000 -0.067 0.000 1.342 234 I HN 0.001 nan 8.210 nan 0.000 0.457 235 D N 3.302 123.671 120.400 -0.052 0.000 2.390 235 D HA -0.057 4.513 4.640 -0.117 0.000 0.236 235 D C 1.401 177.689 176.300 -0.021 0.000 1.189 235 D CA 0.325 54.314 54.000 -0.017 0.000 0.887 235 D CB 1.063 41.864 40.800 0.002 0.000 1.198 235 D HN 0.602 nan 8.370 nan 0.000 0.444 236 S N 1.710 117.424 115.700 0.023 0.000 2.399 236 S HA -0.206 4.194 4.470 -0.117 0.000 0.231 236 S C 1.895 176.515 174.600 0.033 0.000 1.022 236 S CA 0.876 59.101 58.200 0.042 0.000 0.983 236 S CB -0.498 62.734 63.200 0.055 0.000 0.803 236 S HN 0.537 nan 8.310 nan 0.000 0.480 237 A N 3.011 125.852 122.820 0.034 0.000 1.854 237 A HA 0.212 4.462 4.320 -0.117 0.000 0.214 237 A C 0.158 177.696 177.584 -0.078 0.000 1.192 237 A CA 1.041 53.131 52.037 0.088 0.000 0.611 237 A CB -1.639 17.519 19.000 0.263 0.000 0.832 237 A HN 0.538 nan 8.150 nan 0.000 0.442 238 P HA -0.121 nan 4.420 nan 0.000 0.218 238 P C 1.515 178.543 177.300 -0.453 0.000 1.149 238 P CA 0.670 63.160 63.100 -1.015 0.000 0.817 238 P CB -0.055 30.879 31.700 -1.276 0.000 0.785 239 L N -0.382 120.716 121.223 -0.208 0.000 2.156 239 L HA 0.045 4.315 4.340 -0.117 0.000 0.208 239 L C 2.190 179.119 176.870 0.098 0.000 1.095 239 L CA 1.585 56.403 54.840 -0.036 0.000 0.770 239 L CB -1.544 40.558 42.059 0.071 0.000 0.914 239 L HN -0.126 nan 8.230 nan 0.000 0.439 240 A N -0.832 122.055 122.820 0.112 0.000 1.969 240 A HA -0.159 4.091 4.320 -0.117 0.000 0.218 240 A C 2.188 179.859 177.584 0.145 0.000 1.169 240 A CA 1.692 53.833 52.037 0.172 0.000 0.635 240 A CB -0.794 18.271 19.000 0.109 0.000 0.810 240 A HN 0.453 nan 8.150 nan 0.000 0.445 241 L N -0.327 120.938 121.223 0.070 0.000 2.072 241 L HA -0.019 4.251 4.340 -0.117 0.000 0.205 241 L C 2.193 179.081 176.870 0.030 0.000 1.079 241 L CA 1.550 56.433 54.840 0.071 0.000 0.752 241 L CB -0.475 41.625 42.059 0.069 0.000 0.906 241 L HN 0.368 nan 8.230 nan 0.000 0.436 242 L N -1.063 120.124 121.223 -0.061 0.000 2.083 242 L HA -0.231 4.039 4.340 -0.117 0.000 0.209 242 L C 2.620 179.522 176.870 0.052 0.000 1.083 242 L CA 0.981 55.758 54.840 -0.105 0.000 0.752 242 L CB -0.953 40.983 42.059 -0.206 0.000 0.899 242 L HN 0.406 nan 8.230 nan 0.000 0.433 243 H N 0.571 119.758 119.070 0.195 0.000 2.422 243 H HA -0.129 4.357 4.556 -0.117 0.000 0.298 243 H C 2.075 177.477 175.328 0.124 0.000 1.098 243 H CA 1.287 57.448 56.048 0.188 0.000 1.315 243 H CB 0.170 29.928 29.762 -0.007 0.000 1.382 243 H HN 0.396 nan 8.280 nan 0.000 0.523 244 K N -0.149 120.372 120.400 0.202 0.000 2.243 244 K HA 0.056 4.306 4.320 -0.117 0.000 0.201 244 K C 2.168 178.852 176.600 0.141 0.000 1.051 244 K CA 0.419 56.795 56.287 0.149 0.000 0.970 244 K CB 0.535 33.109 32.500 0.124 0.000 0.755 244 K HN 0.183 nan 8.250 nan 0.000 0.465 245 I N 1.001 121.636 120.570 0.109 0.000 2.339 245 I HA -0.135 3.965 4.170 -0.117 0.000 0.245 245 I C 1.124 177.255 176.117 0.024 0.000 1.096 245 I CA 0.782 62.127 61.300 0.075 0.000 1.408 245 I CB 0.088 38.098 38.000 0.018 0.000 1.092 245 I HN 0.010 nan 8.210 nan 0.000 0.423 246 L N 2.278 123.460 121.223 -0.068 0.000 2.873 246 L HA 0.165 4.435 4.340 -0.117 0.000 0.236 246 L C -0.409 176.677 176.870 0.361 0.000 1.375 246 L CA -0.281 54.411 54.840 -0.246 0.000 1.239 246 L CB -0.450 41.340 42.059 -0.447 0.000 1.603 246 L HN -0.031 nan 8.230 nan 0.000 0.430 247 V N 0.634 120.789 119.914 0.402 0.000 2.383 247 V HA 0.024 4.074 4.120 -0.117 0.000 0.275 247 V C 1.364 177.762 176.094 0.506 0.000 1.036 247 V CA -0.172 62.362 62.300 0.391 0.000 0.889 247 V CB 1.805 33.774 31.823 0.243 0.000 0.985 247 V HN 0.520 nan 8.190 nan 0.000 0.459 248 E N 4.515 124.964 120.200 0.416 0.000 2.077 248 E HA -0.194 4.086 4.350 -0.117 0.000 0.193 248 E C 1.164 177.860 176.600 0.159 0.000 0.989 248 E CA 0.794 57.383 56.400 0.315 0.000 0.800 248 E CB 0.095 29.934 29.700 0.231 0.000 0.746 248 E HN 0.712 nan 8.360 nan 0.000 0.452 249 N N 1.180 119.963 118.700 0.139 0.000 2.399 249 N HA 0.002 4.672 4.740 -0.117 0.000 0.259 249 N C -1.874 173.706 175.510 0.117 0.000 1.160 249 N CA -1.721 51.387 53.050 0.097 0.000 0.946 249 N CB 1.245 39.777 38.487 0.074 0.000 1.156 249 N HN 0.043 nan 8.380 nan 0.000 0.489 250 P HA -0.090 nan 4.420 nan 0.000 0.223 250 P C 0.533 177.890 177.300 0.096 0.000 1.144 250 P CA 0.989 64.156 63.100 0.111 0.000 0.783 250 P CB 0.398 32.157 31.700 0.097 0.000 0.771 251 S N -0.434 115.315 115.700 0.082 0.000 2.458 251 S HA 0.164 4.564 4.470 -0.117 0.000 0.223 251 S C 2.047 176.678 174.600 0.052 0.000 1.019 251 S CA 0.725 58.957 58.200 0.053 0.000 0.937 251 S CB -0.297 62.933 63.200 0.051 0.000 0.788 251 S HN 0.201 nan 8.310 nan 0.000 0.511 252 A N 1.260 124.121 122.820 0.070 0.000 2.147 252 A HA 0.244 4.494 4.320 -0.117 0.000 0.211 252 A C 1.111 178.749 177.584 0.091 0.000 1.160 252 A CA -0.148 51.930 52.037 0.069 0.000 0.781 252 A CB -0.163 18.875 19.000 0.065 0.000 0.842 252 A HN 0.348 nan 8.150 nan 0.000 0.475 253 R N 0.576 121.148 120.500 0.121 0.000 2.583 253 R HA 0.137 4.407 4.340 -0.117 0.000 0.274 253 R C 0.102 176.473 176.300 0.118 0.000 0.998 253 R CA -0.039 56.153 56.100 0.153 0.000 1.081 253 R CB 0.024 30.446 30.300 0.203 0.000 0.940 253 R HN 0.477 nan 8.270 nan 0.000 0.413 254 I N 3.417 124.059 120.570 0.120 0.000 2.872 254 I HA -0.070 4.029 4.170 -0.117 0.000 0.291 254 I C 0.415 176.588 176.117 0.094 0.000 1.216 254 I CA 0.641 62.000 61.300 0.098 0.000 1.424 254 I CB 0.713 38.776 38.000 0.104 0.000 1.351 254 I HN 0.836 nan 8.210 nan 0.000 0.592 255 T N 4.543 119.138 114.554 0.069 0.000 2.944 255 T HA 0.377 4.657 4.350 -0.117 0.000 0.284 255 T C 1.438 176.169 174.700 0.053 0.000 1.010 255 T CA -0.779 61.359 62.100 0.064 0.000 1.025 255 T CB 1.453 70.348 68.868 0.044 0.000 1.079 255 T HN 0.522 nan 8.240 nan 0.000 0.516 256 I N 0.989 121.592 120.570 0.055 0.000 2.151 256 I HA -0.088 4.012 4.170 -0.117 0.000 0.243 256 I C -0.655 175.445 176.117 -0.028 0.000 1.080 256 I CA 1.253 62.562 61.300 0.015 0.000 1.339 256 I CB -1.677 36.341 38.000 0.030 0.000 1.039 256 I HN 0.511 nan 8.210 nan 0.000 0.409 257 P HA -0.154 nan 4.420 nan 0.000 0.218 257 P C 1.028 178.308 177.300 -0.033 0.000 1.148 257 P CA 1.513 64.603 63.100 -0.017 0.000 0.822 257 P CB -0.057 31.648 31.700 0.009 0.000 0.784 258 D N -1.255 119.138 120.400 -0.012 0.000 2.234 258 D HA -0.020 4.550 4.640 -0.117 0.000 0.205 258 D C 1.964 178.252 176.300 -0.020 0.000 0.962 258 D CA 0.641 54.640 54.000 -0.002 0.000 0.855 258 D CB -0.466 40.349 40.800 0.026 0.000 0.951 258 D HN 0.187 nan 8.370 nan 0.000 0.500 259 I N 0.803 121.346 120.570 -0.046 0.000 2.286 259 I HA -0.233 3.867 4.170 -0.117 0.000 0.248 259 I C 2.080 177.971 176.117 -0.378 0.000 1.115 259 I CA 1.029 62.280 61.300 -0.081 0.000 1.392 259 I CB -0.106 37.876 38.000 -0.030 0.000 1.065 259 I HN -0.108 nan 8.210 nan 0.000 0.418 260 K N 0.795 120.919 120.400 -0.460 0.000 2.442 260 K HA -0.129 4.121 4.320 -0.117 0.000 0.198 260 K C 1.472 177.973 176.600 -0.166 0.000 1.044 260 K CA 0.907 56.858 56.287 -0.561 0.000 0.948 260 K CB 0.054 32.402 32.500 -0.253 0.000 0.762 260 K HN 0.369 nan 8.250 nan 0.000 0.472 261 K N 0.374 120.733 120.400 -0.069 0.000 2.355 261 K HA 0.015 4.265 4.320 -0.117 0.000 0.198 261 K C -0.121 176.534 176.600 0.091 0.000 1.039 261 K CA -0.143 56.164 56.287 0.033 0.000 1.075 261 K CB 0.382 32.898 32.500 0.025 0.000 0.870 261 K HN 0.095 nan 8.250 nan 0.000 0.540 262 D N 1.479 121.951 120.400 0.119 0.000 2.443 262 D HA -0.064 4.506 4.640 -0.117 0.000 0.239 262 D C 1.252 177.699 176.300 0.245 0.000 1.136 262 D CA 0.078 54.195 54.000 0.195 0.000 0.879 262 D CB 0.988 41.942 40.800 0.256 0.000 1.195 262 D HN -0.015 nan 8.370 nan 0.000 0.443 263 R N 2.943 123.569 120.500 0.210 0.000 2.096 263 R HA -0.204 4.066 4.340 -0.117 0.000 0.240 263 R C 1.768 178.211 176.300 0.238 0.000 1.139 263 R CA 1.870 58.086 56.100 0.193 0.000 0.952 263 R CB -0.473 29.924 30.300 0.162 0.000 0.854 263 R HN 0.802 nan 8.270 nan 0.000 0.436 264 W N 0.176 121.553 121.300 0.127 0.000 2.381 264 W HA -0.203 4.386 4.660 -0.118 0.000 0.301 264 W C 1.824 178.436 176.519 0.154 0.000 1.205 264 W CA 1.464 58.870 57.345 0.103 0.000 1.285 264 W CB -0.620 28.875 29.460 0.059 0.000 1.133 264 W HN 0.187 nan 8.180 nan 0.000 0.521 265 Y N 1.557 121.942 120.300 0.142 0.000 2.193 265 Y HA -0.299 4.180 4.550 -0.118 0.000 0.285 265 Y C 1.807 177.726 175.900 0.031 0.000 1.166 265 Y CA 2.413 60.561 58.100 0.080 0.000 1.181 265 Y CB -0.472 38.158 38.460 0.284 0.000 0.976 265 Y HN -0.070 nan 8.280 nan 0.000 0.520 266 N N 0.284 119.073 118.700 0.147 0.000 2.230 266 N HA 0.017 4.686 4.740 -0.117 0.000 0.202 266 N C -0.331 175.159 175.510 -0.034 0.000 1.119 266 N CA 0.122 53.205 53.050 0.056 0.000 0.851 266 N CB 0.173 38.731 38.487 0.118 0.000 0.990 266 N HN 0.240 nan 8.380 nan 0.000 0.497 267 K N 2.422 122.756 120.400 -0.111 0.000 2.312 267 K HA 0.214 4.464 4.320 -0.117 0.000 0.287 267 K C -2.561 173.954 176.600 -0.142 0.000 1.062 267 K CA -1.506 54.716 56.287 -0.109 0.000 0.934 267 K CB 0.751 33.184 32.500 -0.111 0.000 1.027 267 K HN -0.175 nan 8.250 nan 0.000 0.478 268 P HA 0.044 nan 4.420 nan 0.000 0.267 268 P C -0.900 176.353 177.300 -0.079 0.000 1.209 268 P CA 0.265 63.319 63.100 -0.076 0.000 0.763 268 P CB 0.543 32.216 31.700 -0.045 0.000 0.816 269 L N 0.000 121.167 121.223 -0.094 0.000 2.949 269 L HA 0.000 4.270 4.340 -0.117 0.000 0.249 269 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 269 L CB 0.000 41.988 42.059 -0.119 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502