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 1v54_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.507 177.584 -0.128 0.000 1.274 2 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 2 A CB 0.000 18.877 19.000 -0.205 0.000 0.831 3 Y N -0.614 119.668 120.300 -0.030 0.000 2.567 3 Y HA 0.834 5.384 4.550 0.000 0.000 0.333 3 Y C -2.688 173.194 175.900 -0.029 0.000 1.106 3 Y CA -3.332 54.749 58.100 -0.033 0.000 1.157 3 Y CB -0.177 38.270 38.460 -0.022 0.000 1.277 3 Y HN 0.421 nan 8.280 nan 0.000 0.490 4 P HA 0.070 nan 4.420 nan 0.000 0.264 4 P C -0.398 176.957 177.300 0.091 0.000 1.183 4 P CA 0.613 63.753 63.100 0.067 0.000 0.763 4 P CB 0.205 31.943 31.700 0.064 0.000 0.807 5 M N -1.169 118.441 119.600 0.016 0.000 2.751 5 M HA -0.268 4.212 4.480 0.000 0.000 0.199 5 M C 0.187 176.491 176.300 0.008 0.000 0.550 5 M CA 0.782 56.092 55.300 0.017 0.000 0.640 5 M CB -1.391 31.238 32.600 0.049 0.000 2.351 5 M HN 0.513 nan 8.290 nan 0.000 0.613 6 Q N 0.721 120.448 119.800 -0.121 0.000 2.332 6 Q HA 0.261 4.601 4.340 0.000 0.000 0.263 6 Q C 0.767 176.685 176.000 -0.136 0.000 0.979 6 Q CA -0.033 55.628 55.803 -0.237 0.000 0.885 6 Q CB 0.762 29.078 28.738 -0.704 0.000 1.218 6 Q HN 0.602 nan 8.270 nan 0.000 0.405 7 L N 2.517 123.703 121.223 -0.062 0.000 2.286 7 L HA 0.314 4.654 4.340 0.000 0.000 0.203 7 L C 1.123 177.927 176.870 -0.111 0.000 1.068 7 L CA 0.489 55.296 54.840 -0.056 0.000 0.811 7 L CB 0.006 42.070 42.059 0.008 0.000 0.989 7 L HN 0.735 nan 8.230 nan 0.000 0.467 8 G N -1.020 107.720 108.800 -0.100 0.000 3.008 8 G HA2 0.390 4.350 3.960 0.000 0.000 0.181 8 G HA3 0.390 4.350 3.960 0.000 0.000 0.181 8 G C -0.854 173.898 174.900 -0.246 0.000 1.309 8 G CA -0.620 44.366 45.100 -0.190 0.000 1.009 8 G HN -0.163 nan 8.290 nan 0.000 0.584 9 F N 0.805 120.709 119.950 -0.077 0.000 2.450 9 F HA 0.239 4.766 4.527 0.000 0.000 0.339 9 F C 1.345 177.126 175.800 -0.032 0.000 1.146 9 F CA -0.148 57.800 58.000 -0.086 0.000 1.267 9 F CB 0.803 39.742 39.000 -0.102 0.000 1.178 9 F HN 0.207 nan 8.300 nan 0.000 0.585 10 Q N 1.341 121.267 119.800 0.210 0.000 2.392 10 Q HA 0.018 4.358 4.340 0.000 0.000 0.262 10 Q C -0.850 175.248 176.000 0.164 0.000 1.003 10 Q CA -0.503 55.394 55.803 0.157 0.000 0.888 10 Q CB 0.385 29.194 28.738 0.119 0.000 1.260 10 Q HN 0.448 nan 8.270 nan 0.000 0.435 11 D N 1.156 121.664 120.400 0.179 0.000 2.525 11 D HA 0.084 4.724 4.640 0.000 0.000 0.235 11 D C -0.495 175.844 176.300 0.065 0.000 1.137 11 D CA 0.335 54.407 54.000 0.121 0.000 0.868 11 D CB 0.491 41.365 40.800 0.125 0.000 1.180 11 D HN 0.546 nan 8.370 nan 0.000 0.465 12 A N 2.572 125.399 122.820 0.011 0.000 2.524 12 A HA 0.223 4.543 4.320 0.000 0.000 0.250 12 A C 1.145 178.698 177.584 -0.053 0.000 1.078 12 A CA 0.053 52.064 52.037 -0.043 0.000 0.761 12 A CB 0.244 19.204 19.000 -0.068 0.000 1.012 12 A HN 0.582 nan 8.150 nan 0.000 0.500 13 T N 1.139 115.621 114.554 -0.120 0.000 3.015 13 T HA 0.143 4.493 4.350 0.000 0.000 0.250 13 T C 0.865 175.448 174.700 -0.195 0.000 1.057 13 T CA 0.889 62.859 62.100 -0.216 0.000 1.066 13 T CB -0.086 68.478 68.868 -0.507 0.000 0.959 13 T HN 0.923 nan 8.240 nan 0.000 0.488 14 S N 0.725 116.335 115.700 -0.149 0.000 2.600 14 S HA 0.513 4.983 4.470 0.000 0.000 0.300 14 S C -2.532 172.025 174.600 -0.073 0.000 1.087 14 S CA -1.522 56.610 58.200 -0.113 0.000 0.965 14 S CB 2.163 65.294 63.200 -0.116 0.000 1.089 14 S HN -0.220 nan 8.310 nan 0.000 0.496 15 P HA -0.017 nan 4.420 nan 0.000 0.217 15 P C 1.318 178.603 177.300 -0.025 0.000 1.150 15 P CA 0.563 63.648 63.100 -0.025 0.000 0.832 15 P CB 0.035 31.724 31.700 -0.019 0.000 0.787 16 I N -1.376 119.167 120.570 -0.044 0.000 2.252 16 I HA -0.162 4.008 4.170 0.000 0.000 0.245 16 I C 2.083 178.158 176.117 -0.070 0.000 1.102 16 I CA 1.599 62.870 61.300 -0.049 0.000 1.385 16 I CB -1.088 36.877 38.000 -0.057 0.000 1.064 16 I HN 0.038 nan 8.210 nan 0.000 0.414 17 M N 0.723 120.266 119.600 -0.095 0.000 2.213 17 M HA -0.179 4.301 4.480 0.000 0.000 0.263 17 M C 2.003 178.222 176.300 -0.135 0.000 1.062 17 M CA 1.637 56.853 55.300 -0.140 0.000 1.105 17 M CB -0.523 31.988 32.600 -0.148 0.000 1.385 17 M HN 0.141 nan 8.290 nan 0.000 0.417 18 E N -0.638 119.514 120.200 -0.080 0.000 2.077 18 E HA -0.237 4.113 4.350 0.000 0.000 0.193 18 E C 1.878 178.463 176.600 -0.024 0.000 0.989 18 E CA 1.281 57.643 56.400 -0.064 0.000 0.800 18 E CB -0.037 29.680 29.700 0.029 0.000 0.746 18 E HN 0.470 nan 8.360 nan 0.000 0.452 19 E N 0.687 120.909 120.200 0.037 0.000 2.085 19 E HA -0.151 4.199 4.350 0.000 0.000 0.194 19 E C 1.962 178.614 176.600 0.087 0.000 0.994 19 E CA 0.889 57.345 56.400 0.094 0.000 0.801 19 E CB -0.120 29.602 29.700 0.036 0.000 0.743 19 E HN 0.220 nan 8.360 nan 0.000 0.453 20 L N -0.284 120.936 121.223 -0.004 0.000 2.093 20 L HA -0.135 4.205 4.340 0.000 0.000 0.208 20 L C 2.411 179.279 176.870 -0.004 0.000 1.085 20 L CA 0.692 55.538 54.840 0.010 0.000 0.755 20 L CB -0.389 41.577 42.059 -0.155 0.000 0.904 20 L HN 0.205 nan 8.230 nan 0.000 0.435 21 L N -0.949 120.186 121.223 -0.147 0.000 2.017 21 L HA -0.246 4.094 4.340 0.000 0.000 0.208 21 L C 2.807 179.638 176.870 -0.065 0.000 1.073 21 L CA 1.144 55.898 54.840 -0.142 0.000 0.745 21 L CB -0.797 41.102 42.059 -0.267 0.000 0.894 21 L HN 0.386 nan 8.230 nan 0.000 0.432 22 H N -1.324 117.819 119.070 0.120 0.000 2.389 22 H HA -0.180 4.376 4.556 0.000 0.000 0.299 22 H C 2.050 177.480 175.328 0.170 0.000 1.081 22 H CA 1.559 57.683 56.048 0.125 0.000 1.345 22 H CB -0.403 29.415 29.762 0.093 0.000 1.393 22 H HN 0.349 nan 8.280 nan 0.000 0.520 23 F N 1.280 121.323 119.950 0.156 0.000 2.186 23 F HA -0.194 4.333 4.527 0.000 0.000 0.299 23 F C 2.868 178.786 175.800 0.197 0.000 1.090 23 F CA 1.364 59.447 58.000 0.138 0.000 1.307 23 F CB -0.166 38.881 39.000 0.079 0.000 1.019 23 F HN 0.178 nan 8.300 nan 0.000 0.489 24 H N -0.133 118.869 119.070 -0.113 0.000 2.389 24 H HA -0.138 4.418 4.556 0.000 0.000 0.299 24 H C 1.390 176.643 175.328 -0.126 0.000 1.081 24 H CA 1.829 57.772 56.048 -0.175 0.000 1.345 24 H CB -0.210 29.630 29.762 0.130 0.000 1.393 24 H HN 0.263 nan 8.280 nan 0.000 0.520 25 D N -0.408 119.962 120.400 -0.050 0.000 2.144 25 D HA -0.147 4.493 4.640 0.000 0.000 0.199 25 D C 2.141 178.370 176.300 -0.118 0.000 0.984 25 D CA 1.387 55.343 54.000 -0.072 0.000 0.834 25 D CB -0.509 40.344 40.800 0.089 0.000 0.955 25 D HN 0.605 nan 8.370 nan 0.000 0.465 26 H N 0.025 119.003 119.070 -0.154 0.000 2.321 26 H HA -0.063 4.493 4.556 0.000 0.000 0.300 26 H C 1.731 176.911 175.328 -0.246 0.000 1.087 26 H CA 2.425 58.390 56.048 -0.138 0.000 1.319 26 H CB -0.155 29.575 29.762 -0.053 0.000 1.379 26 H HN -0.052 nan 8.280 nan 0.000 0.501 27 T N 1.004 115.273 114.554 -0.475 0.000 2.737 27 T HA -0.117 4.233 4.350 0.000 0.000 0.265 27 T C 1.985 176.392 174.700 -0.489 0.000 1.038 27 T CA 1.142 62.928 62.100 -0.523 0.000 1.144 27 T CB -0.435 68.070 68.868 -0.605 0.000 0.866 27 T HN 0.215 nan 8.240 nan 0.000 0.434 28 L N 0.993 121.855 121.223 -0.603 0.000 2.131 28 L HA 0.074 4.414 4.340 0.000 0.000 0.210 28 L C 2.289 178.857 176.870 -0.505 0.000 1.092 28 L CA 1.558 56.000 54.840 -0.663 0.000 0.759 28 L CB -0.623 40.937 42.059 -0.831 0.000 0.903 28 L HN 0.255 nan 8.230 nan 0.000 0.435 29 M N -1.327 118.085 119.600 -0.314 0.000 2.117 29 M HA -0.218 4.262 4.480 0.000 0.000 0.262 29 M C 2.174 178.401 176.300 -0.121 0.000 1.065 29 M CA 1.877 57.100 55.300 -0.128 0.000 1.114 29 M CB -0.134 32.406 32.600 -0.100 0.000 1.361 29 M HN 0.319 nan 8.290 nan 0.000 0.408 30 I N -0.527 119.908 120.570 -0.225 0.000 2.252 30 I HA -0.262 3.908 4.170 0.000 0.000 0.245 30 I C 2.210 178.253 176.117 -0.123 0.000 1.102 30 I CA 0.883 62.081 61.300 -0.170 0.000 1.385 30 I CB -0.379 37.487 38.000 -0.222 0.000 1.064 30 I HN 0.117 nan 8.210 nan 0.000 0.414 31 V N 0.604 120.400 119.914 -0.197 0.000 2.343 31 V HA -0.301 3.819 4.120 0.000 0.000 0.247 31 V C 2.239 178.302 176.094 -0.052 0.000 1.051 31 V CA 2.039 64.235 62.300 -0.174 0.000 1.036 31 V CB -0.666 30.974 31.823 -0.306 0.000 0.654 31 V HN 0.316 nan 8.190 nan 0.000 0.451 32 F N -1.268 118.630 119.950 -0.086 0.000 2.146 32 F HA -0.175 4.352 4.527 0.000 0.000 0.298 32 F C 2.306 178.074 175.800 -0.053 0.000 1.096 32 F CA 0.693 58.655 58.000 -0.064 0.000 1.275 32 F CB -0.174 38.786 39.000 -0.067 0.000 1.008 32 F HN 0.144 nan 8.300 nan 0.000 0.480 33 L N 0.487 121.795 121.223 0.140 0.000 2.017 33 L HA -0.217 4.123 4.340 0.000 0.000 0.208 33 L C 2.145 179.042 176.870 0.044 0.000 1.073 33 L CA 1.759 56.635 54.840 0.061 0.000 0.745 33 L CB -1.002 41.069 42.059 0.021 0.000 0.894 33 L HN 0.115 nan 8.230 nan 0.000 0.432 34 I N -1.044 119.544 120.570 0.029 0.000 2.252 34 I HA -0.274 3.896 4.170 0.000 0.000 0.245 34 I C 2.571 178.706 176.117 0.029 0.000 1.102 34 I CA 1.318 62.629 61.300 0.018 0.000 1.385 34 I CB -0.346 37.652 38.000 -0.004 0.000 1.064 34 I HN 0.333 nan 8.210 nan 0.000 0.414 35 S N 0.392 116.120 115.700 0.047 0.000 2.383 35 S HA -0.174 4.296 4.470 0.000 0.000 0.227 35 S C 2.135 176.769 174.600 0.057 0.000 1.026 35 S CA 1.323 59.555 58.200 0.052 0.000 0.981 35 S CB -0.693 62.555 63.200 0.081 0.000 0.818 35 S HN 0.538 nan 8.310 nan 0.000 0.472 36 S N 1.689 117.429 115.700 0.067 0.000 2.414 36 S HA 0.086 4.556 4.470 0.000 0.000 0.227 36 S C 1.815 176.463 174.600 0.079 0.000 1.022 36 S CA 0.665 58.896 58.200 0.052 0.000 0.958 36 S CB -0.729 62.481 63.200 0.017 0.000 0.797 36 S HN 0.414 nan 8.310 nan 0.000 0.493 37 L N 1.957 123.223 121.223 0.072 0.000 2.046 37 L HA 0.082 4.422 4.340 0.000 0.000 0.208 37 L C 2.425 179.361 176.870 0.109 0.000 1.077 37 L CA 1.447 56.351 54.840 0.106 0.000 0.747 37 L CB -0.771 41.331 42.059 0.070 0.000 0.896 37 L HN 0.221 nan 8.230 nan 0.000 0.432 38 V N -0.525 119.419 119.914 0.049 0.000 2.358 38 V HA -0.246 3.874 4.120 0.000 0.000 0.246 38 V C 2.483 178.583 176.094 0.011 0.000 1.047 38 V CA 1.683 63.987 62.300 0.008 0.000 1.035 38 V CB -0.545 31.266 31.823 -0.019 0.000 0.658 38 V HN 0.516 nan 8.190 nan 0.000 0.452 39 L N -0.621 120.625 121.223 0.038 0.000 2.046 39 L HA -0.176 4.164 4.340 0.000 0.000 0.208 39 L C 2.282 179.184 176.870 0.054 0.000 1.077 39 L CA 2.106 56.966 54.840 0.034 0.000 0.747 39 L CB -0.897 41.186 42.059 0.041 0.000 0.896 39 L HN 0.487 nan 8.230 nan 0.000 0.432 40 Y N 0.023 120.314 120.300 -0.016 0.000 2.145 40 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 40 Y C 2.337 178.231 175.900 -0.011 0.000 1.145 40 Y CA 1.981 60.074 58.100 -0.013 0.000 1.148 40 Y CB -0.426 38.028 38.460 -0.009 0.000 0.981 40 Y HN 0.199 nan 8.280 nan 0.000 0.507 41 I N -0.136 120.325 120.570 -0.182 0.000 2.264 41 I HA -0.343 3.827 4.170 0.000 0.000 0.248 41 I C 2.406 178.389 176.117 -0.224 0.000 1.111 41 I CA 1.491 62.631 61.300 -0.267 0.000 1.382 41 I CB -0.395 37.553 38.000 -0.087 0.000 1.060 41 I HN 0.289 nan 8.210 nan 0.000 0.418 42 I N 0.510 120.996 120.570 -0.140 0.000 2.163 42 I HA -0.331 3.839 4.170 0.000 0.000 0.243 42 I C 2.808 178.848 176.117 -0.128 0.000 1.085 42 I CA 1.931 63.166 61.300 -0.108 0.000 1.347 42 I CB -0.378 37.582 38.000 -0.067 0.000 1.044 42 I HN 0.350 nan 8.210 nan 0.000 0.408 43 S N 1.075 116.686 115.700 -0.148 0.000 2.382 43 S HA -0.196 4.274 4.470 0.000 0.000 0.228 43 S C 2.009 176.495 174.600 -0.191 0.000 1.027 43 S CA 0.943 59.063 58.200 -0.133 0.000 0.991 43 S CB -0.744 62.407 63.200 -0.081 0.000 0.823 43 S HN 0.375 nan 8.310 nan 0.000 0.469 44 L N 1.097 122.109 121.223 -0.352 0.000 2.046 44 L HA 0.081 4.421 4.340 0.000 0.000 0.208 44 L C 2.466 179.237 176.870 -0.166 0.000 1.077 44 L CA 1.777 56.422 54.840 -0.325 0.000 0.747 44 L CB -0.668 41.079 42.059 -0.520 0.000 0.896 44 L HN 0.240 nan 8.230 nan 0.000 0.432 45 M N -1.021 118.492 119.600 -0.145 0.000 2.229 45 M HA -0.122 4.358 4.480 0.000 0.000 0.264 45 M C 2.048 178.312 176.300 -0.060 0.000 1.063 45 M CA 1.451 56.702 55.300 -0.083 0.000 1.114 45 M CB -0.945 31.611 32.600 -0.073 0.000 1.387 45 M HN 0.292 nan 8.290 nan 0.000 0.420 46 L N -0.126 121.056 121.223 -0.067 0.000 2.592 46 L HA 0.028 4.368 4.340 0.000 0.000 0.227 46 L C 1.140 177.988 176.870 -0.036 0.000 1.127 46 L CA 0.437 55.249 54.840 -0.045 0.000 0.884 46 L CB -0.573 41.460 42.059 -0.044 0.000 1.065 46 L HN 0.328 nan 8.230 nan 0.000 0.457 47 T N -4.414 110.115 114.554 -0.041 0.000 3.269 47 T HA 0.167 4.517 4.350 0.000 0.000 0.269 47 T C 0.271 174.962 174.700 -0.016 0.000 0.993 47 T CA -0.301 61.782 62.100 -0.027 0.000 0.909 47 T CB 0.242 69.093 68.868 -0.028 0.000 1.115 47 T HN 0.007 nan 8.240 nan 0.000 0.543 48 T N 0.273 114.819 114.554 -0.013 0.000 2.933 48 T HA 0.425 4.775 4.350 0.000 0.000 0.305 48 T C 0.278 174.978 174.700 0.000 0.000 1.092 48 T CA -0.734 61.364 62.100 -0.004 0.000 1.008 48 T CB 1.472 70.339 68.868 -0.001 0.000 1.102 48 T HN -0.133 nan 8.240 nan 0.000 0.469 49 K N 2.759 123.161 120.400 0.003 0.000 2.400 49 K HA 0.277 4.597 4.320 0.000 0.000 0.194 49 K C 0.749 177.354 176.600 0.009 0.000 1.033 49 K CA 0.134 56.424 56.287 0.005 0.000 1.021 49 K CB -0.146 32.356 32.500 0.004 0.000 0.808 49 K HN 0.580 nan 8.250 nan 0.000 0.505 50 L N 1.908 123.137 121.223 0.011 0.000 2.456 50 L HA 0.046 4.386 4.340 0.000 0.000 0.272 50 L C 0.783 177.670 176.870 0.029 0.000 1.189 50 L CA 0.128 54.978 54.840 0.017 0.000 0.846 50 L CB 0.572 42.641 42.059 0.018 0.000 1.111 50 L HN 0.105 nan 8.230 nan 0.000 0.475 51 T N -1.403 113.174 114.554 0.038 0.000 2.906 51 T HA 0.446 4.796 4.350 0.000 0.000 0.295 51 T C -0.870 173.901 174.700 0.119 0.000 1.075 51 T CA -0.738 61.400 62.100 0.064 0.000 1.005 51 T CB 1.805 70.701 68.868 0.047 0.000 1.136 51 T HN 0.762 nan 8.240 nan 0.000 0.498 52 H N 0.702 119.775 119.070 0.004 0.000 3.093 52 H HA 0.334 4.890 4.556 0.000 0.000 0.311 52 H C 0.287 175.619 175.328 0.007 0.000 1.294 52 H CA -0.429 55.623 56.048 0.006 0.000 1.628 52 H CB 0.941 30.708 29.762 0.008 0.000 1.874 52 H HN 0.899 nan 8.280 nan 0.000 0.574 53 T N 0.416 115.085 114.554 0.191 0.000 3.069 53 T HA 0.105 4.455 4.350 0.000 0.000 0.252 53 T C 1.027 175.768 174.700 0.068 0.000 1.053 53 T CA 0.246 62.391 62.100 0.075 0.000 0.964 53 T CB 0.179 69.078 68.868 0.052 0.000 1.005 53 T HN 0.407 nan 8.240 nan 0.000 0.532 54 S N 1.381 117.178 115.700 0.163 0.000 2.634 54 S HA 0.350 4.820 4.470 0.000 0.000 0.261 54 S C 0.221 174.842 174.600 0.034 0.000 1.271 54 S CA -0.553 57.714 58.200 0.111 0.000 0.985 54 S CB 0.055 63.348 63.200 0.154 0.000 0.968 54 S HN 0.238 nan 8.310 nan 0.000 0.568 55 T N 2.369 116.942 114.554 0.032 0.000 2.908 55 T HA 0.181 4.530 4.350 0.000 0.000 0.301 55 T C -0.027 174.664 174.700 -0.014 0.000 1.019 55 T CA 0.588 62.688 62.100 0.000 0.000 1.152 55 T CB -0.448 68.427 68.868 0.012 0.000 0.966 55 T HN 0.478 nan 8.240 nan 0.000 0.540 56 M N 2.971 122.532 119.600 -0.064 0.000 2.268 56 M HA 0.305 4.785 4.480 0.000 0.000 0.344 56 M C -0.085 176.197 176.300 -0.031 0.000 1.106 56 M CA -0.868 54.387 55.300 -0.076 0.000 1.010 56 M CB 1.570 34.081 32.600 -0.147 0.000 1.649 56 M HN 0.490 nan 8.290 nan 0.000 0.443 57 D N 1.435 121.823 120.400 -0.019 0.000 2.304 57 D HA 0.430 5.070 4.640 0.000 0.000 0.250 57 D C 0.243 176.514 176.300 -0.049 0.000 1.107 57 D CA 0.172 54.157 54.000 -0.025 0.000 0.885 57 D CB 1.458 42.246 40.800 -0.019 0.000 1.192 57 D HN 0.675 nan 8.370 nan 0.000 0.436 58 A N 3.124 125.912 122.820 -0.054 0.000 2.108 58 A HA 0.028 4.348 4.320 0.000 0.000 0.206 58 A C 1.183 178.681 177.584 -0.145 0.000 1.212 58 A CA 0.014 51.995 52.037 -0.094 0.000 0.843 58 A CB -0.172 18.806 19.000 -0.035 0.000 0.902 58 A HN 0.510 nan 8.150 nan 0.000 0.477 59 Q N 1.247 120.988 119.800 -0.098 0.000 3.107 59 Q HA 0.194 4.534 4.340 0.000 0.000 0.268 59 Q C -0.009 175.921 176.000 -0.117 0.000 1.382 59 Q CA 1.180 56.923 55.803 -0.100 0.000 0.927 59 Q CB -0.590 28.113 28.738 -0.059 0.000 1.755 59 Q HN 0.728 nan 8.270 nan 0.000 0.545 60 E N -1.146 118.947 120.200 -0.178 0.000 1.964 60 E HA -0.021 4.329 4.350 0.000 0.000 0.242 60 E C 0.658 177.107 176.600 -0.252 0.000 1.079 60 E CA 0.312 56.612 56.400 -0.167 0.000 1.600 60 E CB -0.579 29.048 29.700 -0.122 0.000 3.831 60 E HN 0.088 nan 8.360 nan 0.000 0.963 61 V N 1.549 121.230 119.914 -0.388 0.000 2.951 61 V HA 0.002 4.122 4.120 0.000 0.000 0.255 61 V C 1.373 176.825 176.094 -1.071 0.000 1.088 61 V CA 1.741 63.662 62.300 -0.632 0.000 1.109 61 V CB -0.016 31.380 31.823 -0.712 0.000 0.724 61 V HN 0.291 nan 8.190 nan 0.000 0.471 62 E N -0.549 119.123 120.200 -0.881 0.000 2.358 62 E HA -0.113 4.237 4.350 0.000 0.000 0.195 62 E C 2.022 178.402 176.600 -0.366 0.000 1.010 62 E CA 1.320 57.234 56.400 -0.810 0.000 0.856 62 E CB -0.027 29.461 29.700 -0.354 0.000 0.795 62 E HN 0.590 nan 8.360 nan 0.000 0.504 63 T N 1.527 115.919 114.554 -0.270 0.000 2.770 63 T HA -0.072 4.278 4.350 0.000 0.000 0.263 63 T C 2.049 176.701 174.700 -0.080 0.000 1.039 63 T CA 0.669 62.694 62.100 -0.125 0.000 1.142 63 T CB -0.084 68.723 68.868 -0.102 0.000 0.868 63 T HN 0.103 nan 8.240 nan 0.000 0.435 64 I N 0.582 121.080 120.570 -0.120 0.000 2.127 64 I HA -0.162 4.008 4.170 0.000 0.000 0.241 64 I C 2.080 178.270 176.117 0.123 0.000 1.075 64 I CA 1.406 62.698 61.300 -0.013 0.000 1.334 64 I CB -0.377 37.607 38.000 -0.027 0.000 1.040 64 I HN 0.518 nan 8.210 nan 0.000 0.405 65 W N 0.322 121.629 121.300 0.011 0.000 3.468 65 W HA 0.255 4.915 4.660 0.000 0.000 0.352 65 W C 1.069 177.595 176.519 0.010 0.000 1.212 65 W CA -0.163 57.188 57.345 0.011 0.000 1.770 65 W CB -1.193 28.273 29.460 0.010 0.000 1.005 65 W HN -0.202 nan 8.180 nan 0.000 0.766 66 T N -0.030 114.660 114.554 0.226 0.000 3.176 66 T HA 0.069 4.419 4.350 0.000 0.000 0.259 66 T C 1.733 176.491 174.700 0.097 0.000 0.978 66 T CA 0.360 62.550 62.100 0.151 0.000 1.050 66 T CB 0.091 69.019 68.868 0.100 0.000 1.136 66 T HN -0.087 nan 8.240 nan 0.000 0.465 67 I N 1.774 122.388 120.570 0.073 0.000 2.252 67 I HA 0.013 4.184 4.170 0.000 0.000 0.245 67 I C 2.250 178.404 176.117 0.063 0.000 1.102 67 I CA 1.140 62.472 61.300 0.054 0.000 1.385 67 I CB -1.179 36.842 38.000 0.034 0.000 1.064 67 I HN 0.208 nan 8.210 nan 0.000 0.414 68 L N 0.996 122.267 121.223 0.079 0.000 1.970 68 L HA -0.168 4.172 4.340 0.000 0.000 0.212 68 L C -0.319 176.593 176.870 0.070 0.000 1.071 68 L CA 2.456 57.341 54.840 0.076 0.000 0.751 68 L CB -1.631 40.485 42.059 0.095 0.000 0.889 68 L HN 0.125 nan 8.230 nan 0.000 0.432 69 P HA -0.164 nan 4.420 nan 0.000 0.218 69 P C 1.308 178.642 177.300 0.057 0.000 1.148 69 P CA 1.692 64.829 63.100 0.062 0.000 0.822 69 P CB -0.086 31.653 31.700 0.066 0.000 0.784 70 A N -0.635 122.221 122.820 0.060 0.000 1.902 70 A HA -0.179 4.141 4.320 0.000 0.000 0.217 70 A C 2.184 179.799 177.584 0.052 0.000 1.181 70 A CA 1.416 53.485 52.037 0.053 0.000 0.623 70 A CB -1.566 17.464 19.000 0.049 0.000 0.818 70 A HN 0.111 nan 8.150 nan 0.000 0.443 71 I N -0.409 120.192 120.570 0.052 0.000 2.252 71 I HA -0.243 3.927 4.170 0.000 0.000 0.245 71 I C 2.269 178.422 176.117 0.060 0.000 1.102 71 I CA 1.279 62.610 61.300 0.052 0.000 1.385 71 I CB -0.326 37.703 38.000 0.048 0.000 1.064 71 I HN 0.297 nan 8.210 nan 0.000 0.414 72 I N 0.558 121.162 120.570 0.057 0.000 2.286 72 I HA -0.298 3.872 4.170 0.000 0.000 0.248 72 I C 2.409 178.570 176.117 0.073 0.000 1.115 72 I CA 1.416 62.751 61.300 0.057 0.000 1.392 72 I CB -0.258 37.764 38.000 0.036 0.000 1.065 72 I HN 0.214 nan 8.210 nan 0.000 0.418 73 L N 0.176 121.439 121.223 0.067 0.000 2.141 73 L HA -0.188 4.152 4.340 0.000 0.000 0.209 73 L C 2.456 179.381 176.870 0.092 0.000 1.094 73 L CA 1.321 56.207 54.840 0.077 0.000 0.763 73 L CB -0.396 41.700 42.059 0.062 0.000 0.908 73 L HN 0.221 nan 8.230 nan 0.000 0.437 74 I N -0.776 119.841 120.570 0.080 0.000 2.315 74 I HA -0.259 3.911 4.170 0.000 0.000 0.248 74 I C 2.116 178.292 176.117 0.098 0.000 1.117 74 I CA 0.781 62.127 61.300 0.075 0.000 1.404 74 I CB -0.115 37.919 38.000 0.056 0.000 1.071 74 I HN 0.165 nan 8.210 nan 0.000 0.419 75 L N 0.120 121.415 121.223 0.120 0.000 2.362 75 L HA -0.116 4.224 4.340 0.000 0.000 0.219 75 L C 2.094 179.138 176.870 0.291 0.000 1.134 75 L CA 1.728 56.671 54.840 0.171 0.000 0.807 75 L CB -0.553 41.612 42.059 0.177 0.000 0.927 75 L HN 0.227 nan 8.230 nan 0.000 0.447 76 I N -1.994 118.744 120.570 0.281 0.000 2.810 76 I HA -0.044 4.126 4.170 0.000 0.000 0.262 76 I C 2.431 178.732 176.117 0.307 0.000 1.131 76 I CA 0.731 62.271 61.300 0.400 0.000 1.453 76 I CB -0.355 37.820 38.000 0.291 0.000 1.161 76 I HN 0.100 nan 8.210 nan 0.000 0.444 77 A N 1.178 124.103 122.820 0.174 0.000 1.933 77 A HA -0.174 4.146 4.320 0.000 0.000 0.218 77 A C 2.149 179.756 177.584 0.039 0.000 1.175 77 A CA 1.410 53.504 52.037 0.094 0.000 0.628 77 A CB -0.618 18.427 19.000 0.075 0.000 0.814 77 A HN 0.247 nan 8.150 nan 0.000 0.444 78 L N 0.298 121.548 121.223 0.045 0.000 1.956 78 L HA -0.130 4.210 4.340 0.000 0.000 0.216 78 L C -0.146 176.702 176.870 -0.036 0.000 1.073 78 L CA 2.674 57.519 54.840 0.008 0.000 0.762 78 L CB -1.792 40.274 42.059 0.013 0.000 0.889 78 L HN 0.285 nan 8.230 nan 0.000 0.433 79 P HA -0.109 nan 4.420 nan 0.000 0.221 79 P C 1.884 178.993 177.300 -0.319 0.000 1.150 79 P CA 1.392 64.424 63.100 -0.115 0.000 0.800 79 P CB 0.106 31.773 31.700 -0.055 0.000 0.787 80 S N -0.209 115.212 115.700 -0.464 0.000 2.368 80 S HA -0.072 4.398 4.470 0.000 0.000 0.225 80 S C 1.980 176.379 174.600 -0.335 0.000 1.030 80 S CA 0.876 58.624 58.200 -0.752 0.000 0.999 80 S CB -0.874 62.022 63.200 -0.506 0.000 0.844 80 S HN 0.037 nan 8.310 nan 0.000 0.459 81 L N 0.938 122.081 121.223 -0.134 0.000 2.240 81 L HA 0.085 4.425 4.340 0.000 0.000 0.211 81 L C 2.810 179.747 176.870 0.110 0.000 1.106 81 L CA 0.976 55.832 54.840 0.028 0.000 0.793 81 L CB -0.503 41.622 42.059 0.110 0.000 0.927 81 L HN 0.343 nan 8.230 nan 0.000 0.446 82 R N 1.234 121.737 120.500 0.005 0.000 2.073 82 R HA -0.160 4.180 4.340 0.000 0.000 0.234 82 R C 2.251 178.552 176.300 0.002 0.000 1.134 82 R CA 1.588 57.699 56.100 0.017 0.000 0.952 82 R CB -0.226 30.055 30.300 -0.032 0.000 0.850 82 R HN 0.277 nan 8.270 nan 0.000 0.433 83 I N 0.943 121.459 120.570 -0.090 0.000 2.252 83 I HA -0.267 3.903 4.170 0.000 0.000 0.245 83 I C 2.396 178.451 176.117 -0.105 0.000 1.102 83 I CA 0.639 61.875 61.300 -0.108 0.000 1.385 83 I CB -0.283 37.603 38.000 -0.189 0.000 1.064 83 I HN 0.246 nan 8.210 nan 0.000 0.414 84 L N 0.303 121.442 121.223 -0.140 0.000 2.012 84 L HA -0.263 4.077 4.340 0.000 0.000 0.210 84 L C 2.381 179.086 176.870 -0.276 0.000 1.073 84 L CA 2.081 56.790 54.840 -0.218 0.000 0.748 84 L CB -0.728 41.165 42.059 -0.278 0.000 0.891 84 L HN 0.139 nan 8.230 nan 0.000 0.431 85 Y N -1.575 118.683 120.300 -0.069 0.000 2.314 85 Y HA -0.203 4.347 4.550 0.000 0.000 0.293 85 Y C 2.586 178.458 175.900 -0.048 0.000 1.129 85 Y CA 1.642 59.711 58.100 -0.052 0.000 1.201 85 Y CB -0.259 38.172 38.460 -0.048 0.000 0.999 85 Y HN 0.212 nan 8.280 nan 0.000 0.541 86 M N -0.467 119.171 119.600 0.063 0.000 2.117 86 M HA -0.279 4.201 4.480 0.000 0.000 0.262 86 M C 1.833 178.123 176.300 -0.016 0.000 1.065 86 M CA 1.784 57.095 55.300 0.019 0.000 1.114 86 M CB -0.104 32.495 32.600 -0.001 0.000 1.361 86 M HN 0.293 nan 8.290 nan 0.000 0.408 87 M N -1.035 118.535 119.600 -0.050 0.000 2.374 87 M HA -0.160 4.320 4.480 0.000 0.000 0.264 87 M C 1.047 177.310 176.300 -0.061 0.000 1.067 87 M CA 1.315 56.578 55.300 -0.062 0.000 1.103 87 M CB -0.609 31.940 32.600 -0.085 0.000 1.402 87 M HN 0.252 nan 8.290 nan 0.000 0.444 88 D N 0.510 120.872 120.400 -0.064 0.000 2.354 88 D HA 0.017 4.657 4.640 0.000 0.000 0.209 88 D C 0.025 176.319 176.300 -0.010 0.000 1.015 88 D CA 0.069 54.037 54.000 -0.053 0.000 0.867 88 D CB 0.375 41.120 40.800 -0.092 0.000 0.933 88 D HN 0.246 nan 8.370 nan 0.000 0.520 89 E N 0.341 120.544 120.200 0.005 0.000 2.534 89 E HA -0.031 4.319 4.350 0.000 0.000 0.264 89 E C 0.102 176.702 176.600 -0.000 0.000 0.981 89 E CA 0.230 56.638 56.400 0.013 0.000 0.948 89 E CB 0.848 30.553 29.700 0.008 0.000 0.934 89 E HN 0.315 nan 8.360 nan 0.000 0.459 90 I N 3.407 123.979 120.570 0.003 0.000 2.471 90 I HA -0.055 4.115 4.170 0.000 0.000 0.286 90 I C 1.297 177.411 176.117 -0.005 0.000 1.079 90 I CA 0.322 61.621 61.300 -0.003 0.000 1.398 90 I CB 0.197 38.198 38.000 0.000 0.000 1.403 90 I HN 0.581 nan 8.210 nan 0.000 0.530 91 N N 4.761 123.456 118.700 -0.010 0.000 2.211 91 N HA 0.036 4.776 4.740 0.000 0.000 0.216 91 N C -0.442 175.063 175.510 -0.009 0.000 1.240 91 N CA -0.324 52.720 53.050 -0.010 0.000 0.895 91 N CB 0.384 38.861 38.487 -0.015 0.000 1.102 91 N HN 0.548 nan 8.380 nan 0.000 0.498 92 N N 2.720 121.414 118.700 -0.010 0.000 2.441 92 N HA -0.064 4.676 4.740 0.000 0.000 0.292 92 N C -2.578 172.927 175.510 -0.007 0.000 1.378 92 N CA 0.461 53.507 53.050 -0.007 0.000 0.651 92 N CB -0.166 38.321 38.487 -0.000 0.000 0.926 92 N HN 0.393 nan 8.380 nan 0.000 0.517 93 P HA 0.176 nan 4.420 nan 0.000 0.274 93 P C 0.164 177.463 177.300 -0.002 0.000 1.237 93 P CA -0.244 62.845 63.100 -0.017 0.000 0.793 93 P CB 0.736 32.415 31.700 -0.034 0.000 0.977 94 S N -0.210 115.494 115.700 0.006 0.000 2.511 94 S HA 0.198 4.668 4.470 0.000 0.000 0.214 94 S C 0.533 175.163 174.600 0.050 0.000 0.997 94 S CA -0.001 58.222 58.200 0.040 0.000 0.908 94 S CB -0.203 63.028 63.200 0.051 0.000 0.803 94 S HN 0.454 nan 8.310 nan 0.000 0.504 95 L N 0.812 122.040 121.223 0.009 0.000 2.466 95 L HA 0.622 4.962 4.340 0.000 0.000 0.258 95 L C -1.631 175.212 176.870 -0.046 0.000 0.973 95 L CA 0.053 54.897 54.840 0.007 0.000 0.826 95 L CB 2.115 44.192 42.059 0.030 0.000 1.372 95 L HN -0.167 nan 8.230 nan 0.000 0.409 96 T N 3.406 117.923 114.554 -0.063 0.000 2.812 96 T HA 0.762 5.112 4.350 0.000 0.000 0.282 96 T C -1.147 173.468 174.700 -0.143 0.000 0.990 96 T CA -0.376 61.661 62.100 -0.104 0.000 0.960 96 T CB 1.522 70.331 68.868 -0.097 0.000 0.948 96 T HN 0.424 nan 8.240 nan 0.000 0.438 97 V N 3.757 123.535 119.914 -0.225 0.000 2.735 97 V HA 0.565 4.685 4.120 0.000 0.000 0.310 97 V C -0.300 175.610 176.094 -0.307 0.000 1.061 97 V CA -1.048 61.036 62.300 -0.360 0.000 0.913 97 V CB 2.243 33.726 31.823 -0.568 0.000 1.005 97 V HN 0.708 nan 8.190 nan 0.000 0.428 98 K N 1.192 121.429 120.400 -0.272 0.000 2.203 98 K HA 0.759 5.079 4.320 0.000 0.000 0.251 98 K C -0.709 175.721 176.600 -0.283 0.000 0.944 98 K CA -0.526 55.610 56.287 -0.251 0.000 0.829 98 K CB 2.124 34.521 32.500 -0.172 0.000 1.125 98 K HN 0.729 nan 8.250 nan 0.000 0.430 99 T N 2.170 116.499 114.554 -0.374 0.000 2.921 99 T HA 0.496 4.846 4.350 0.000 0.000 0.297 99 T C -1.298 173.222 174.700 -0.301 0.000 1.013 99 T CA -0.829 60.974 62.100 -0.494 0.000 0.990 99 T CB 0.630 69.024 68.868 -0.789 0.000 1.023 99 T HN 0.307 nan 8.240 nan 0.000 0.447 100 M N 3.673 123.114 119.600 -0.264 0.000 2.227 100 M HA 0.439 4.919 4.480 0.000 0.000 0.335 100 M C 0.719 176.738 176.300 -0.469 0.000 1.053 100 M CA -0.640 54.479 55.300 -0.300 0.000 0.973 100 M CB 1.062 33.476 32.600 -0.309 0.000 1.623 100 M HN 0.796 nan 8.290 nan 0.000 0.434 101 G N 3.052 111.516 108.800 -0.560 0.000 2.415 101 G HA2 0.533 4.493 3.960 0.000 0.000 0.269 101 G HA3 0.533 4.493 3.960 0.000 0.000 0.269 101 G C -0.563 173.467 174.900 -1.451 0.000 1.209 101 G CA -0.171 44.205 45.100 -1.206 0.000 0.835 101 G HN 0.758 nan 8.290 nan 0.000 0.534 102 H N 0.279 118.495 119.070 -1.423 0.000 2.946 102 H HA 0.244 4.800 4.556 0.000 0.000 0.365 102 H C -0.486 174.193 175.328 -1.082 0.000 1.197 102 H CA -0.630 54.761 56.048 -1.095 0.000 1.131 102 H CB 1.804 30.692 29.762 -1.456 0.000 1.849 102 H HN 0.438 nan 8.280 nan 0.000 0.555 103 Q N 1.699 121.099 119.800 -0.666 0.000 2.465 103 Q HA -0.024 4.316 4.340 0.000 0.000 0.237 103 Q C -0.468 174.900 176.000 -1.054 0.000 1.288 103 Q CA 0.234 55.318 55.803 -1.198 0.000 0.888 103 Q CB 0.003 27.879 28.738 -1.436 0.000 1.570 103 Q HN 0.459 nan 8.270 nan 0.000 0.532 104 W N 1.544 122.816 121.300 -0.048 0.000 3.079 104 W HA -0.220 4.440 4.660 0.000 0.000 0.356 104 W C -0.897 175.663 176.519 0.068 0.000 1.388 104 W CA 0.004 57.374 57.345 0.042 0.000 0.644 104 W CB -3.166 26.413 29.460 0.198 0.000 2.511 104 W HN 0.684 nan 8.180 nan 0.000 1.141 105 Y N -3.809 116.313 120.300 -0.297 0.000 2.841 105 Y HA 0.622 5.172 4.550 0.000 0.000 0.373 105 Y C -1.305 174.298 175.900 -0.495 0.000 1.170 105 Y CA -2.772 55.090 58.100 -0.398 0.000 1.196 105 Y CB 0.099 38.024 38.460 -0.892 0.000 1.433 105 Y HN -0.111 nan 8.280 nan 0.000 0.479 106 W N 1.977 123.267 121.300 -0.016 0.000 2.689 106 W HA 0.766 5.426 4.660 0.000 0.000 0.340 106 W C -0.595 175.875 176.519 -0.080 0.000 1.060 106 W CA -0.556 56.704 57.345 -0.141 0.000 1.218 106 W CB 2.396 31.823 29.460 -0.054 0.000 1.410 106 W HN 0.728 nan 8.180 nan 0.000 0.528 107 S N 1.150 116.831 115.700 -0.032 0.000 2.532 107 S HA 0.737 5.207 4.470 0.000 0.000 0.301 107 S C -1.453 172.833 174.600 -0.524 0.000 1.083 107 S CA -0.783 57.386 58.200 -0.052 0.000 1.025 107 S CB 1.321 64.618 63.200 0.161 0.000 1.056 107 S HN 0.377 nan 8.310 nan 0.000 0.494 108 Y N 0.069 120.248 120.300 -0.200 0.000 2.524 108 Y HA 0.596 5.146 4.550 0.000 0.000 0.344 108 Y C 0.099 175.847 175.900 -0.254 0.000 1.012 108 Y CA -0.845 57.060 58.100 -0.325 0.000 1.068 108 Y CB 2.065 40.234 38.460 -0.485 0.000 1.249 108 Y HN 0.710 nan 8.280 nan 0.000 0.468 109 E N 1.929 122.121 120.200 -0.013 0.000 2.260 109 E HA 0.297 4.647 4.350 0.000 0.000 0.266 109 E C -1.951 174.708 176.600 0.099 0.000 0.887 109 E CA -0.758 55.690 56.400 0.080 0.000 0.777 109 E CB 1.873 31.576 29.700 0.005 0.000 1.205 109 E HN 0.576 nan 8.360 nan 0.000 0.414 110 Y N 1.387 121.751 120.300 0.107 0.000 2.712 110 Y HA 0.189 4.739 4.550 0.000 0.000 0.328 110 Y C 0.793 176.735 175.900 0.070 0.000 0.995 110 Y CA -0.697 57.485 58.100 0.137 0.000 1.283 110 Y CB 1.333 39.961 38.460 0.280 0.000 1.092 110 Y HN 0.496 nan 8.280 nan 0.000 0.519 111 T N -3.320 111.310 114.554 0.127 0.000 3.266 111 T HA 0.102 4.452 4.350 0.000 0.000 0.278 111 T C 0.568 175.257 174.700 -0.018 0.000 1.010 111 T CA -0.366 61.772 62.100 0.063 0.000 0.909 111 T CB 0.022 68.915 68.868 0.042 0.000 1.122 111 T HN 0.317 nan 8.240 nan 0.000 0.536 112 D N 1.350 121.686 120.400 -0.106 0.000 2.097 112 D HA -0.019 4.621 4.640 0.000 0.000 0.197 112 D C 0.905 177.009 176.300 -0.328 0.000 0.984 112 D CA 1.620 55.423 54.000 -0.327 0.000 0.826 112 D CB 0.072 40.487 40.800 -0.640 0.000 0.973 112 D HN 0.567 nan 8.370 nan 0.000 0.460 113 Y N -0.067 120.280 120.300 0.078 0.000 2.697 113 Y HA 0.272 4.822 4.550 -0.000 0.000 0.268 113 Y C 1.142 177.062 175.900 0.032 0.000 1.092 113 Y CA -0.217 57.911 58.100 0.047 0.000 1.304 113 Y CB -0.056 38.427 38.460 0.038 0.000 1.446 113 Y HN -0.291 nan 8.280 nan 0.000 0.491 114 E N 0.962 121.287 120.200 0.209 0.000 2.232 114 E HA 0.187 4.537 4.350 0.000 0.000 0.265 114 E C -1.129 175.524 176.600 0.087 0.000 1.001 114 E CA -0.358 56.107 56.400 0.108 0.000 0.870 114 E CB 1.065 30.799 29.700 0.058 0.000 1.175 114 E HN 0.123 nan 8.360 nan 0.000 0.407 115 D N 1.187 121.625 120.400 0.064 0.000 2.639 115 D HA 0.174 4.814 4.640 0.000 0.000 0.233 115 D C -0.758 175.592 176.300 0.084 0.000 1.161 115 D CA -0.288 53.755 54.000 0.071 0.000 1.003 115 D CB -0.122 40.710 40.800 0.055 0.000 1.034 115 D HN -0.013 nan 8.370 nan 0.000 0.514 116 L N 1.980 123.272 121.223 0.116 0.000 2.292 116 L HA 0.637 4.977 4.340 0.000 0.000 0.284 116 L C -0.354 176.664 176.870 0.246 0.000 1.065 116 L CA -0.180 54.749 54.840 0.148 0.000 0.806 116 L CB 0.894 42.998 42.059 0.074 0.000 1.175 116 L HN 0.205 nan 8.230 nan 0.000 0.431 117 S N 4.238 120.099 115.700 0.268 0.000 2.542 117 S HA 0.846 5.316 4.470 0.000 0.000 0.276 117 S C -0.983 173.825 174.600 0.348 0.000 1.148 117 S CA -0.723 57.610 58.200 0.222 0.000 0.886 117 S CB 0.949 64.229 63.200 0.134 0.000 1.109 117 S HN 0.873 nan 8.310 nan 0.000 0.458 118 F N -0.907 119.228 119.950 0.309 0.000 2.713 118 F HA 0.801 5.328 4.527 -0.000 0.000 0.311 118 F C -1.371 174.633 175.800 0.339 0.000 1.141 118 F CA -1.008 57.166 58.000 0.289 0.000 0.939 118 F CB 0.327 39.510 39.000 0.304 0.000 1.325 118 F HN 0.418 nan 8.300 nan 0.000 0.453 119 D N 0.575 121.297 120.400 0.538 0.000 2.294 119 D HA 0.473 5.113 4.640 0.000 0.000 0.250 119 D C -1.019 175.649 176.300 0.614 0.000 1.058 119 D CA -0.311 53.957 54.000 0.446 0.000 0.950 119 D CB 1.900 42.843 40.800 0.238 0.000 1.158 119 D HN 0.580 nan 8.370 nan 0.000 0.453 120 S N 1.028 117.050 115.700 0.536 0.000 2.774 120 S HA 0.391 4.861 4.470 0.000 0.000 0.297 120 S C -1.554 173.286 174.600 0.401 0.000 1.143 120 S CA -0.585 57.963 58.200 0.580 0.000 1.090 120 S CB -0.252 63.427 63.200 0.798 0.000 1.019 120 S HN 0.248 nan 8.310 nan 0.000 0.482 121 Y N 2.597 123.095 120.300 0.330 0.000 2.457 121 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 121 Y C 0.605 176.656 175.900 0.253 0.000 1.119 121 Y CA -0.978 57.288 58.100 0.277 0.000 1.143 121 Y CB 1.401 39.948 38.460 0.144 0.000 1.230 121 Y HN 0.555 nan 8.280 nan 0.000 0.469 122 M N 3.660 123.518 119.600 0.430 0.000 2.228 122 M HA 0.220 4.700 4.480 0.000 0.000 0.351 122 M C -0.991 175.456 176.300 0.244 0.000 1.233 122 M CA -0.277 55.215 55.300 0.319 0.000 1.129 122 M CB 0.252 33.041 32.600 0.316 0.000 1.604 122 M HN 0.442 nan 8.290 nan 0.000 0.457 123 I N 7.349 128.031 120.570 0.188 0.000 2.452 123 I HA 0.226 4.396 4.170 0.000 0.000 0.287 123 I C -2.018 174.154 176.117 0.090 0.000 1.079 123 I CA -2.078 59.297 61.300 0.125 0.000 1.387 123 I CB 0.052 38.115 38.000 0.106 0.000 1.404 123 I HN 0.493 nan 8.210 nan 0.000 0.522 124 P HA 0.063 nan 4.420 nan 0.000 0.267 124 P C 1.018 178.322 177.300 0.008 0.000 1.200 124 P CA 0.158 63.265 63.100 0.011 0.000 0.772 124 P CB 0.523 32.217 31.700 -0.010 0.000 0.855 125 T N 0.440 114.987 114.554 -0.011 0.000 2.737 125 T HA -0.185 4.165 4.350 0.000 0.000 0.269 125 T C 1.758 176.455 174.700 -0.005 0.000 1.040 125 T CA 2.137 64.234 62.100 -0.004 0.000 1.142 125 T CB -0.692 68.166 68.868 -0.016 0.000 0.861 125 T HN 0.605 nan 8.240 nan 0.000 0.456 126 S N 1.470 117.161 115.700 -0.015 0.000 2.474 126 S HA -0.056 4.414 4.470 0.000 0.000 0.235 126 S C 1.480 176.078 174.600 -0.005 0.000 0.997 126 S CA 0.755 58.947 58.200 -0.012 0.000 0.949 126 S CB -0.285 62.903 63.200 -0.020 0.000 0.766 126 S HN 0.640 nan 8.310 nan 0.000 0.517 127 E N 0.399 120.599 120.200 0.001 0.000 2.501 127 E HA 0.330 4.680 4.350 0.000 0.000 0.201 127 E C -0.457 176.153 176.600 0.017 0.000 1.016 127 E CA -0.342 56.063 56.400 0.007 0.000 0.920 127 E CB 0.251 29.956 29.700 0.008 0.000 1.023 127 E HN 0.489 nan 8.360 nan 0.000 0.474 128 L N 2.224 123.459 121.223 0.019 0.000 2.453 128 L HA 0.073 4.413 4.340 0.000 0.000 0.272 128 L C 0.352 177.233 176.870 0.018 0.000 1.182 128 L CA 0.221 55.076 54.840 0.025 0.000 0.858 128 L CB 0.349 42.422 42.059 0.024 0.000 1.120 128 L HN -0.110 nan 8.230 nan 0.000 0.474 129 K N 4.141 124.554 120.400 0.022 0.000 2.237 129 K HA 0.262 4.582 4.320 0.000 0.000 0.270 129 K C -2.276 174.332 176.600 0.013 0.000 1.015 129 K CA -1.614 54.682 56.287 0.016 0.000 0.949 129 K CB 0.195 32.706 32.500 0.018 0.000 0.976 129 K HN 0.270 nan 8.250 nan 0.000 0.472 130 P HA -0.116 nan 4.420 nan 0.000 0.260 130 P C 0.513 177.815 177.300 0.004 0.000 1.172 130 P CA 1.203 64.306 63.100 0.005 0.000 0.760 130 P CB 0.381 32.083 31.700 0.003 0.000 0.773 131 G N 1.803 110.603 108.800 0.001 0.000 2.175 131 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 131 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 131 G C 0.072 174.970 174.900 -0.003 0.000 0.982 131 G CA -0.368 44.731 45.100 -0.003 0.000 0.641 131 G HN 0.542 nan 8.290 nan 0.000 0.527 132 E N -0.002 120.201 120.200 0.005 0.000 2.343 132 E HA 0.523 4.873 4.350 0.000 0.000 0.269 132 E C 0.406 177.003 176.600 -0.004 0.000 1.047 132 E CA -0.595 55.812 56.400 0.012 0.000 0.874 132 E CB 0.991 30.711 29.700 0.034 0.000 1.033 132 E HN 0.324 nan 8.360 nan 0.000 0.409 133 L N 2.811 124.020 121.223 -0.024 0.000 2.319 133 L HA 0.271 4.611 4.340 0.000 0.000 0.280 133 L C 0.806 177.669 176.870 -0.011 0.000 1.099 133 L CA -0.233 54.572 54.840 -0.059 0.000 0.828 133 L CB 0.330 42.280 42.059 -0.182 0.000 1.150 133 L HN 0.321 nan 8.230 nan 0.000 0.442 134 R N 3.772 124.270 120.500 -0.003 0.000 2.522 134 R HA 0.156 4.496 4.340 0.000 0.000 0.284 134 R C 0.715 177.047 176.300 0.053 0.000 1.032 134 R CA 0.075 56.192 56.100 0.029 0.000 1.049 134 R CB 0.261 30.575 30.300 0.023 0.000 0.956 134 R HN 0.767 nan 8.270 nan 0.000 0.422 135 L N 2.591 123.876 121.223 0.103 0.000 5.174 135 L HA -0.349 3.991 4.340 0.000 0.000 0.420 135 L C 0.760 177.728 176.870 0.163 0.000 0.973 135 L CA 0.765 55.705 54.840 0.167 0.000 1.381 135 L CB -1.223 40.942 42.059 0.176 0.000 1.819 135 L HN 0.724 nan 8.230 nan 0.000 0.645 136 L N -0.986 120.313 121.223 0.127 0.000 2.575 136 L HA 0.208 4.548 4.340 0.000 0.000 0.228 136 L C 1.198 178.271 176.870 0.338 0.000 1.075 136 L CA 0.015 54.966 54.840 0.186 0.000 0.867 136 L CB 0.179 42.226 42.059 -0.019 0.000 1.097 136 L HN 0.126 nan 8.230 nan 0.000 0.485 137 E N 1.657 122.013 120.200 0.260 0.000 2.343 137 E HA 0.334 4.684 4.350 0.000 0.000 0.269 137 E C -0.380 176.356 176.600 0.226 0.000 1.047 137 E CA -0.050 56.511 56.400 0.268 0.000 0.874 137 E CB 2.214 32.022 29.700 0.181 0.000 1.033 137 E HN -0.063 nan 8.360 nan 0.000 0.409 138 V N -1.299 118.735 119.914 0.199 0.000 3.001 138 V HA 0.258 4.378 4.120 0.000 0.000 0.314 138 V C 0.715 176.917 176.094 0.179 0.000 1.099 138 V CA -0.852 61.581 62.300 0.222 0.000 0.989 138 V CB 1.795 33.775 31.823 0.260 0.000 1.040 138 V HN 0.554 nan 8.190 nan 0.000 0.434 139 D N 1.376 121.901 120.400 0.208 0.000 2.097 139 D HA -0.102 4.538 4.640 0.000 0.000 0.197 139 D C 0.370 176.742 176.300 0.120 0.000 0.984 139 D CA 1.273 55.365 54.000 0.152 0.000 0.826 139 D CB -0.432 40.463 40.800 0.157 0.000 0.973 139 D HN 0.548 nan 8.370 nan 0.000 0.460 140 N N 0.726 119.530 118.700 0.174 0.000 2.479 140 N HA 0.272 5.012 4.740 0.000 0.000 0.261 140 N C -0.479 175.109 175.510 0.131 0.000 0.979 140 N CA -0.426 52.673 53.050 0.082 0.000 0.930 140 N CB 1.827 40.358 38.487 0.073 0.000 1.172 140 N HN 0.113 nan 8.380 nan 0.000 0.499 141 R N 0.176 120.668 120.500 -0.014 0.000 2.577 141 R HA 0.401 4.741 4.340 0.000 0.000 0.269 141 R C 0.001 176.268 176.300 -0.057 0.000 1.084 141 R CA -0.645 55.427 56.100 -0.047 0.000 1.163 141 R CB 0.895 31.115 30.300 -0.134 0.000 1.100 141 R HN 0.164 nan 8.270 nan 0.000 0.547 142 V N 3.157 122.998 119.914 -0.122 0.000 2.313 142 V HA 0.074 4.194 4.120 0.000 0.000 0.252 142 V C 0.074 176.091 176.094 -0.129 0.000 1.112 142 V CA -0.402 61.823 62.300 -0.125 0.000 0.984 142 V CB 0.593 32.227 31.823 -0.315 0.000 1.157 142 V HN 0.425 nan 8.190 nan 0.000 0.493 143 V N 7.258 126.989 119.914 -0.305 0.000 2.521 143 V HA 0.312 4.432 4.120 0.000 0.000 0.286 143 V C 0.139 176.197 176.094 -0.061 0.000 1.034 143 V CA 0.239 62.275 62.300 -0.441 0.000 1.045 143 V CB 0.663 31.689 31.823 -1.329 0.000 0.974 143 V HN 0.616 nan 8.190 nan 0.000 0.480 144 L N 6.600 127.790 121.223 -0.054 0.000 2.424 144 L HA 0.556 4.896 4.340 0.000 0.000 0.258 144 L C -2.663 174.047 176.870 -0.268 0.000 0.995 144 L CA -1.876 52.834 54.840 -0.216 0.000 0.821 144 L CB 3.322 45.297 42.059 -0.140 0.000 1.383 144 L HN 0.375 nan 8.230 nan 0.000 0.410 145 P HA 0.179 nan 4.420 nan 0.000 0.281 145 P C -0.915 176.315 177.300 -0.116 0.000 1.252 145 P CA -0.510 62.448 63.100 -0.238 0.000 0.778 145 P CB 1.092 32.600 31.700 -0.319 0.000 0.895 146 M N 0.622 120.206 119.600 -0.028 0.000 2.202 146 M HA 0.268 4.748 4.480 0.000 0.000 0.316 146 M C 0.328 176.619 176.300 -0.015 0.000 1.138 146 M CA 0.174 55.462 55.300 -0.019 0.000 1.151 146 M CB -0.088 32.519 32.600 0.011 0.000 1.422 146 M HN 0.346 nan 8.290 nan 0.000 0.471 147 E N -0.442 119.745 120.200 -0.022 0.000 2.539 147 E HA -0.177 4.173 4.350 0.000 0.000 0.253 147 E C -1.130 175.461 176.600 -0.015 0.000 1.145 147 E CA 0.700 57.091 56.400 -0.015 0.000 0.738 147 E CB -1.350 28.352 29.700 0.004 0.000 1.308 147 E HN 0.633 nan 8.360 nan 0.000 0.409 148 M N -0.109 119.471 119.600 -0.032 0.000 2.457 148 M HA 0.243 4.723 4.480 0.000 0.000 0.300 148 M C -0.044 176.229 176.300 -0.046 0.000 1.141 148 M CA -0.595 54.686 55.300 -0.032 0.000 0.901 148 M CB 2.108 34.684 32.600 -0.040 0.000 1.687 148 M HN -0.231 nan 8.290 nan 0.000 0.449 149 T N 4.125 118.659 114.554 -0.033 0.000 2.738 149 T HA 0.518 4.868 4.350 0.000 0.000 0.293 149 T C 0.041 174.712 174.700 -0.048 0.000 0.913 149 T CA 0.027 62.104 62.100 -0.038 0.000 1.103 149 T CB -0.293 68.560 68.868 -0.026 0.000 0.880 149 T HN 0.383 nan 8.240 nan 0.000 0.526 150 I N 2.910 123.441 120.570 -0.064 0.000 2.493 150 I HA 0.474 4.644 4.170 0.000 0.000 0.298 150 I C 0.455 176.523 176.117 -0.082 0.000 0.998 150 I CA -1.030 60.221 61.300 -0.080 0.000 1.137 150 I CB 1.834 39.770 38.000 -0.106 0.000 1.310 150 I HN 0.347 nan 8.210 nan 0.000 0.445 151 R N 6.550 126.995 120.500 -0.092 0.000 2.255 151 R HA 0.512 4.852 4.340 0.000 0.000 0.326 151 R C -1.204 175.007 176.300 -0.148 0.000 0.986 151 R CA -0.609 55.431 56.100 -0.101 0.000 0.847 151 R CB 0.892 31.141 30.300 -0.085 0.000 1.111 151 R HN 0.526 nan 8.270 nan 0.000 0.452 152 M N 6.067 125.564 119.600 -0.171 0.000 2.268 152 M HA 0.355 4.835 4.480 0.000 0.000 0.344 152 M C -0.853 175.296 176.300 -0.252 0.000 1.106 152 M CA -0.688 54.447 55.300 -0.275 0.000 1.010 152 M CB 1.549 33.924 32.600 -0.376 0.000 1.649 152 M HN 0.553 nan 8.290 nan 0.000 0.443 153 L N 3.758 124.819 121.223 -0.271 0.000 2.322 153 L HA 0.707 5.047 4.340 0.000 0.000 0.281 153 L C -0.664 176.047 176.870 -0.265 0.000 1.014 153 L CA -0.896 53.816 54.840 -0.212 0.000 0.815 153 L CB 1.898 43.859 42.059 -0.162 0.000 1.247 153 L HN 0.333 nan 8.230 nan 0.000 0.421 154 V N 1.820 121.610 119.914 -0.206 0.000 2.604 154 V HA 0.729 4.849 4.120 0.000 0.000 0.305 154 V C -0.183 175.855 176.094 -0.093 0.000 1.043 154 V CA -0.320 61.870 62.300 -0.183 0.000 0.888 154 V CB 1.768 33.514 31.823 -0.128 0.000 0.995 154 V HN 0.856 nan 8.190 nan 0.000 0.429 155 S N 2.261 117.912 115.700 -0.082 0.000 2.757 155 S HA 0.836 5.306 4.470 0.000 0.000 0.285 155 S C -1.102 173.441 174.600 -0.096 0.000 1.196 155 S CA 0.017 58.173 58.200 -0.074 0.000 0.856 155 S CB 2.077 65.219 63.200 -0.097 0.000 1.212 155 S HN 1.119 nan 8.310 nan 0.000 0.516 156 S N -0.394 115.227 115.700 -0.130 0.000 2.556 156 S HA 0.535 5.005 4.470 0.000 0.000 0.271 156 S C -0.761 173.700 174.600 -0.231 0.000 1.135 156 S CA -0.424 57.649 58.200 -0.211 0.000 0.858 156 S CB 1.768 64.920 63.200 -0.079 0.000 1.114 156 S HN 0.705 nan 8.310 nan 0.000 0.468 157 E N 0.932 120.926 120.200 -0.344 0.000 2.481 157 E HA 0.146 4.496 4.350 0.000 0.000 0.198 157 E C -0.411 176.098 176.600 -0.152 0.000 1.027 157 E CA 0.312 56.581 56.400 -0.218 0.000 0.900 157 E CB 0.415 30.008 29.700 -0.179 0.000 0.993 157 E HN 0.765 nan 8.360 nan 0.000 0.482 158 D N -1.157 119.145 120.400 -0.163 0.000 2.816 158 D HA 0.015 4.655 4.640 0.000 0.000 0.139 158 D C 0.652 176.870 176.300 -0.137 0.000 1.328 158 D CA -0.213 53.709 54.000 -0.131 0.000 1.565 158 D CB -0.119 40.594 40.800 -0.146 0.000 1.687 158 D HN -0.069 nan 8.370 nan 0.000 0.184 159 V N -0.585 119.218 119.914 -0.185 0.000 3.513 159 V HA 0.529 4.649 4.120 0.000 0.000 0.297 159 V C 0.369 176.260 176.094 -0.338 0.000 1.058 159 V CA -1.167 60.985 62.300 -0.246 0.000 1.003 159 V CB 0.192 31.848 31.823 -0.279 0.000 1.236 159 V HN 0.340 nan 8.190 nan 0.000 0.436 160 L N 1.828 122.854 121.223 -0.328 0.000 2.417 160 L HA 0.492 4.832 4.340 0.000 0.000 0.268 160 L C 0.301 176.868 176.870 -0.505 0.000 1.158 160 L CA 0.030 54.707 54.840 -0.272 0.000 0.819 160 L CB 0.036 42.000 42.059 -0.158 0.000 1.112 160 L HN 0.758 nan 8.230 nan 0.000 0.458 161 H N 0.602 119.651 119.070 -0.035 0.000 2.943 161 H HA 0.472 5.028 4.556 0.000 0.000 0.323 161 H C -1.185 174.273 175.328 0.217 0.000 1.296 161 H CA -0.733 55.340 56.048 0.041 0.000 1.155 161 H CB 2.270 31.923 29.762 -0.181 0.000 1.882 161 H HN 0.442 nan 8.280 nan 0.000 0.553 162 S N 0.283 116.310 115.700 0.545 0.000 2.668 162 S HA 0.178 4.648 4.470 0.000 0.000 0.277 162 S C -1.822 173.077 174.600 0.499 0.000 1.170 162 S CA -0.652 57.808 58.200 0.434 0.000 0.994 162 S CB 0.586 63.933 63.200 0.246 0.000 1.051 162 S HN 0.487 nan 8.310 nan 0.000 0.484 163 W N 5.737 127.109 121.300 0.119 0.000 2.387 163 W HA 0.644 5.304 4.660 0.000 0.000 0.310 163 W C -0.166 176.262 176.519 -0.151 0.000 1.181 163 W CA -0.024 57.152 57.345 -0.282 0.000 1.333 163 W CB 0.458 29.635 29.460 -0.473 0.000 1.286 163 W HN 0.794 nan 8.180 nan 0.000 0.455 164 A N 4.414 126.969 122.820 -0.441 0.000 2.401 164 A HA 0.820 5.140 4.320 0.000 0.000 0.310 164 A C -1.706 175.554 177.584 -0.540 0.000 1.075 164 A CA -0.740 51.087 52.037 -0.350 0.000 0.746 164 A CB 1.816 20.738 19.000 -0.130 0.000 1.277 164 A HN 0.379 nan 8.150 nan 0.000 0.425 165 V N 3.896 123.579 119.914 -0.385 0.000 2.538 165 V HA 0.225 4.345 4.120 0.000 0.000 0.265 165 V C -2.089 173.919 176.094 -0.143 0.000 0.977 165 V CA -0.791 61.327 62.300 -0.304 0.000 0.852 165 V CB 1.300 32.899 31.823 -0.374 0.000 1.058 165 V HN 0.749 nan 8.190 nan 0.000 0.462 166 P HA -0.204 nan 4.420 nan 0.000 0.216 166 P C 1.856 179.138 177.300 -0.030 0.000 1.157 166 P CA 2.134 65.217 63.100 -0.029 0.000 0.880 166 P CB 0.184 31.894 31.700 0.017 0.000 0.791 167 S N -1.286 114.416 115.700 0.003 0.000 2.442 167 S HA -0.099 4.371 4.470 0.000 0.000 0.236 167 S C 1.669 176.207 174.600 -0.104 0.000 1.007 167 S CA 1.077 59.276 58.200 -0.003 0.000 0.965 167 S CB -1.300 61.970 63.200 0.117 0.000 0.773 167 S HN 0.132 nan 8.310 nan 0.000 0.504 168 L N 0.607 121.755 121.223 -0.125 0.000 2.640 168 L HA 0.365 4.705 4.340 0.000 0.000 0.230 168 L C 1.535 178.337 176.870 -0.113 0.000 1.123 168 L CA 0.244 54.997 54.840 -0.145 0.000 0.900 168 L CB -0.272 41.699 42.059 -0.147 0.000 1.146 168 L HN 0.527 nan 8.230 nan 0.000 0.484 169 G N 1.329 110.062 108.800 -0.112 0.000 2.198 169 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 169 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 169 G C -0.137 174.718 174.900 -0.073 0.000 1.042 169 G CA -0.065 44.967 45.100 -0.113 0.000 0.791 169 G HN 0.218 nan 8.290 nan 0.000 0.502 170 L N -0.799 120.386 121.223 -0.063 0.000 2.334 170 L HA 0.852 5.192 4.340 0.000 0.000 0.276 170 L C 0.261 177.120 176.870 -0.018 0.000 1.014 170 L CA -0.969 53.861 54.840 -0.018 0.000 0.815 170 L CB 2.368 44.440 42.059 0.023 0.000 1.268 170 L HN 0.161 nan 8.230 nan 0.000 0.428 171 K N 1.639 122.060 120.400 0.034 0.000 2.636 171 K HA 0.346 4.666 4.320 0.000 0.000 0.286 171 K C -1.723 174.929 176.600 0.085 0.000 1.100 171 K CA -0.227 56.092 56.287 0.053 0.000 0.991 171 K CB 1.666 34.184 32.500 0.031 0.000 1.323 171 K HN 0.618 nan 8.250 nan 0.000 0.478 172 T N 2.823 117.464 114.554 0.145 0.000 2.881 172 T HA 0.227 4.577 4.350 0.000 0.000 0.291 172 T C -1.127 173.664 174.700 0.153 0.000 0.990 172 T CA -0.710 61.463 62.100 0.120 0.000 0.976 172 T CB 1.175 70.107 68.868 0.106 0.000 0.970 172 T HN 0.412 nan 8.240 nan 0.000 0.438 173 D N 2.579 123.045 120.400 0.110 0.000 2.443 173 D HA 0.390 5.030 4.640 0.000 0.000 0.239 173 D C 0.059 176.435 176.300 0.125 0.000 1.136 173 D CA -0.006 54.068 54.000 0.124 0.000 0.879 173 D CB 0.705 41.546 40.800 0.068 0.000 1.195 173 D HN 0.633 nan 8.370 nan 0.000 0.443 174 A N 3.016 125.943 122.820 0.177 0.000 2.341 174 A HA 0.486 4.806 4.320 0.000 0.000 0.326 174 A C -0.166 177.449 177.584 0.053 0.000 1.402 174 A CA -0.557 51.568 52.037 0.147 0.000 0.957 174 A CB -0.260 18.916 19.000 0.292 0.000 1.151 174 A HN 0.491 nan 8.150 nan 0.000 0.533 175 I N 4.740 125.314 120.570 0.006 0.000 2.378 175 I HA 0.337 4.507 4.170 0.000 0.000 0.291 175 I C -2.098 173.991 176.117 -0.047 0.000 0.992 175 I CA -2.388 58.896 61.300 -0.027 0.000 1.154 175 I CB 2.385 40.371 38.000 -0.023 0.000 1.315 175 I HN 0.421 nan 8.210 nan 0.000 0.448 176 P HA 0.062 nan 4.420 nan 0.000 0.267 176 P C 0.747 178.013 177.300 -0.056 0.000 1.205 176 P CA 0.533 63.590 63.100 -0.071 0.000 0.765 176 P CB 0.869 32.522 31.700 -0.078 0.000 0.828 177 G N 2.075 110.842 108.800 -0.055 0.000 2.176 177 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 177 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 177 G C 0.180 175.055 174.900 -0.042 0.000 0.979 177 G CA 0.003 45.076 45.100 -0.045 0.000 0.641 177 G HN 0.801 nan 8.290 nan 0.000 0.530 178 R N -0.680 119.793 120.500 -0.045 0.000 2.673 178 R HA 0.679 5.019 4.340 0.000 0.000 0.281 178 R C -1.609 174.662 176.300 -0.048 0.000 0.991 178 R CA -1.055 55.020 56.100 -0.041 0.000 0.896 178 R CB 1.165 31.444 30.300 -0.034 0.000 1.201 178 R HN 0.291 nan 8.270 nan 0.000 0.457 179 L N 4.251 125.445 121.223 -0.049 0.000 2.313 179 L HA 0.444 4.784 4.340 0.000 0.000 0.273 179 L C -1.271 175.564 176.870 -0.057 0.000 1.028 179 L CA -0.429 54.374 54.840 -0.060 0.000 0.871 179 L CB 0.977 43.000 42.059 -0.061 0.000 1.242 179 L HN 0.546 nan 8.230 nan 0.000 0.434 180 N N 3.392 122.057 118.700 -0.057 0.000 2.499 180 N HA 0.276 5.016 4.740 0.000 0.000 0.281 180 N C -0.834 174.634 175.510 -0.070 0.000 1.098 180 N CA -0.178 52.842 53.050 -0.050 0.000 0.979 180 N CB 1.547 40.017 38.487 -0.028 0.000 1.121 180 N HN 0.617 nan 8.380 nan 0.000 0.466 181 Q N 0.724 120.487 119.800 -0.062 0.000 2.309 181 Q HA 0.557 4.897 4.340 0.000 0.000 0.264 181 Q C -1.087 174.877 176.000 -0.060 0.000 1.008 181 Q CA -0.505 55.255 55.803 -0.073 0.000 0.853 181 Q CB 1.415 30.114 28.738 -0.065 0.000 1.314 181 Q HN 0.555 nan 8.270 nan 0.000 0.448 182 T N 0.940 115.453 114.554 -0.068 0.000 2.868 182 T HA 0.550 4.900 4.350 0.000 0.000 0.306 182 T C -1.344 173.324 174.700 -0.052 0.000 1.224 182 T CA -0.291 61.783 62.100 -0.044 0.000 1.012 182 T CB 1.739 70.604 68.868 -0.006 0.000 1.221 182 T HN 0.752 nan 8.240 nan 0.000 0.499 183 T N 1.509 116.040 114.554 -0.038 0.000 2.856 183 T HA 0.759 5.109 4.350 0.000 0.000 0.283 183 T C -0.736 173.946 174.700 -0.030 0.000 1.008 183 T CA -0.807 61.268 62.100 -0.043 0.000 0.997 183 T CB 1.276 70.118 68.868 -0.043 0.000 0.992 183 T HN 0.627 nan 8.240 nan 0.000 0.454 184 L N 3.363 124.565 121.223 -0.035 0.000 2.346 184 L HA 0.827 5.167 4.340 0.000 0.000 0.274 184 L C -1.097 175.741 176.870 -0.053 0.000 1.007 184 L CA -1.034 53.789 54.840 -0.030 0.000 0.818 184 L CB 1.938 43.995 42.059 -0.003 0.000 1.284 184 L HN 0.770 nan 8.230 nan 0.000 0.424 185 M N 4.651 124.210 119.600 -0.067 0.000 2.284 185 M HA 0.183 4.663 4.480 0.000 0.000 0.229 185 M C -1.546 174.696 176.300 -0.097 0.000 0.984 185 M CA -0.040 55.217 55.300 -0.072 0.000 1.016 185 M CB 1.370 33.937 32.600 -0.056 0.000 2.379 185 M HN 0.583 nan 8.290 nan 0.000 0.459 186 S N 1.442 117.075 115.700 -0.113 0.000 2.513 186 S HA 0.446 4.916 4.470 0.000 0.000 0.276 186 S C 0.918 175.457 174.600 -0.101 0.000 1.254 186 S CA -0.138 57.968 58.200 -0.157 0.000 1.053 186 S CB 0.894 63.977 63.200 -0.196 0.000 0.958 186 S HN 0.694 nan 8.310 nan 0.000 0.491 187 S N 4.340 119.979 115.700 -0.101 0.000 2.522 187 S HA 0.183 4.653 4.470 0.000 0.000 0.227 187 S C 0.563 175.147 174.600 -0.027 0.000 0.986 187 S CA 0.452 58.621 58.200 -0.052 0.000 0.929 187 S CB 0.004 63.178 63.200 -0.043 0.000 0.769 187 S HN 0.667 nan 8.310 nan 0.000 0.529 188 R N 0.488 120.969 120.500 -0.031 0.000 2.799 188 R HA 0.420 4.760 4.340 0.000 0.000 0.270 188 R C -3.101 173.253 176.300 0.091 0.000 1.010 188 R CA -2.091 54.030 56.100 0.035 0.000 0.916 188 R CB 1.203 31.549 30.300 0.076 0.000 1.228 188 R HN 0.004 nan 8.270 nan 0.000 0.469 189 P HA 0.424 nan 4.420 nan 0.000 0.278 189 P C -0.212 177.188 177.300 0.166 0.000 1.266 189 P CA -0.025 63.135 63.100 0.100 0.000 0.807 189 P CB 1.405 33.120 31.700 0.025 0.000 1.094 190 G N -0.663 108.186 108.800 0.082 0.000 2.325 190 G HA2 0.154 4.114 3.960 0.000 0.000 0.285 190 G HA3 0.154 4.114 3.960 0.000 0.000 0.285 190 G C -2.025 172.686 174.900 -0.316 0.000 1.303 190 G CA -0.835 44.197 45.100 -0.113 0.000 0.970 190 G HN 0.482 nan 8.290 nan 0.000 0.490 191 L N 0.244 121.096 121.223 -0.619 0.000 2.313 191 L HA 0.640 4.980 4.340 0.000 0.000 0.283 191 L C -1.130 175.159 176.870 -0.969 0.000 1.013 191 L CA -0.750 53.746 54.840 -0.574 0.000 0.816 191 L CB 1.715 43.611 42.059 -0.273 0.000 1.236 191 L HN 0.576 nan 8.230 nan 0.000 0.419 192 Y N 1.927 122.115 120.300 -0.187 0.000 2.361 192 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 192 Y C -0.538 175.217 175.900 -0.241 0.000 0.965 192 Y CA -0.655 57.388 58.100 -0.095 0.000 1.091 192 Y CB 1.597 40.007 38.460 -0.084 0.000 1.182 192 Y HN 0.329 nan 8.280 nan 0.000 0.450 193 Y N 1.015 121.315 120.300 -0.000 0.000 2.453 193 Y HA 0.833 5.383 4.550 0.000 0.000 0.326 193 Y C 0.723 176.565 175.900 -0.097 0.000 1.186 193 Y CA -0.857 57.211 58.100 -0.053 0.000 1.200 193 Y CB 2.196 40.632 38.460 -0.040 0.000 1.247 193 Y HN 0.715 nan 8.280 nan 0.000 0.482 194 G N 0.536 109.340 108.800 0.006 0.000 2.649 194 G HA2 0.621 4.581 3.960 0.000 0.000 0.290 194 G HA3 0.621 4.581 3.960 0.000 0.000 0.290 194 G C -2.081 172.779 174.900 -0.067 0.000 1.426 194 G CA -0.945 44.087 45.100 -0.113 0.000 0.794 194 G HN 0.469 nan 8.290 nan 0.000 0.483 195 Q N -1.097 118.666 119.800 -0.061 0.000 2.416 195 Q HA 0.420 4.760 4.340 0.000 0.000 0.281 195 Q C -0.720 175.343 176.000 0.106 0.000 1.067 195 Q CA -0.778 55.047 55.803 0.037 0.000 0.809 195 Q CB 2.988 31.735 28.738 0.015 0.000 1.418 195 Q HN 0.756 nan 8.270 nan 0.000 0.411 196 C N 1.334 120.807 119.300 0.287 0.000 2.523 196 C HA 0.080 4.540 4.460 0.000 0.000 0.406 196 C C 0.661 175.862 174.990 0.351 0.000 1.449 196 C CA 0.390 59.694 59.018 0.477 0.000 1.588 196 C CB -0.869 27.206 27.740 0.559 0.000 2.514 196 C HN 0.743 nan 8.230 nan 0.000 0.606 197 S N 3.588 119.497 115.700 0.348 0.000 2.526 197 S HA 0.279 4.749 4.470 0.000 0.000 0.245 197 S C -0.453 174.291 174.600 0.239 0.000 1.103 197 S CA -0.090 58.272 58.200 0.270 0.000 1.095 197 S CB -0.246 63.044 63.200 0.149 0.000 0.826 197 S HN 0.867 nan 8.310 nan 0.000 0.468 198 E N 1.433 121.783 120.200 0.249 0.000 2.307 198 E HA 0.299 4.649 4.350 0.000 0.000 0.280 198 E C -0.743 175.660 176.600 -0.329 0.000 0.900 198 E CA -0.442 55.959 56.400 0.001 0.000 0.790 198 E CB 0.910 30.614 29.700 0.007 0.000 1.261 198 E HN 0.292 nan 8.360 nan 0.000 0.405 199 I N 5.103 125.317 120.570 -0.593 0.000 2.919 199 I HA -0.107 4.063 4.170 0.000 0.000 0.299 199 I C 0.399 176.236 176.117 -0.466 0.000 1.221 199 I CA 0.670 61.428 61.300 -0.902 0.000 1.424 199 I CB 0.094 37.847 38.000 -0.412 0.000 1.358 199 I HN 0.849 nan 8.210 nan 0.000 0.551 200 C N 5.025 124.134 119.300 -0.320 0.000 3.240 200 C HA 0.785 5.245 4.460 0.000 0.000 0.271 200 C C 0.673 175.833 174.990 0.283 0.000 1.534 200 C CA 0.031 58.999 59.018 -0.084 0.000 1.796 200 C CB -1.146 26.491 27.740 -0.173 0.000 2.892 200 C HN 1.225 nan 8.230 nan 0.000 0.566 201 G N 1.305 110.246 108.800 0.235 0.000 2.384 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.204 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.204 201 G C 0.584 175.547 174.900 0.106 0.000 1.237 201 G CA 0.005 45.298 45.100 0.321 0.000 1.060 201 G HN 0.407 nan 8.290 nan 0.000 0.514 202 S N 0.419 116.039 115.700 -0.133 0.000 2.399 202 S HA -0.183 4.287 4.470 0.000 0.000 0.235 202 S C 1.433 175.680 174.600 -0.587 0.000 1.063 202 S CA 1.972 59.884 58.200 -0.479 0.000 1.070 202 S CB -0.253 62.523 63.200 -0.708 0.000 0.904 202 S HN 0.599 nan 8.310 nan 0.000 0.456 203 N N -0.200 117.767 118.700 -1.223 0.000 2.401 203 N HA 0.111 4.851 4.740 0.000 0.000 0.264 203 N C 0.559 175.979 175.510 -0.151 0.000 1.238 203 N CA -0.023 52.700 53.050 -0.544 0.000 0.889 203 N CB 0.492 38.695 38.487 -0.473 0.000 1.196 203 N HN 0.391 nan 8.380 nan 0.000 0.511 204 H N 1.300 120.282 119.070 -0.147 0.000 2.390 204 H HA -0.006 4.550 4.556 0.000 0.000 0.298 204 H C 1.334 176.598 175.328 -0.106 0.000 1.106 204 H CA 1.842 57.914 56.048 0.040 0.000 1.297 204 H CB 0.175 29.948 29.762 0.019 0.000 1.375 204 H HN -0.000 nan 8.280 nan 0.000 0.509 205 S N -0.737 114.562 115.700 -0.669 0.000 2.522 205 S HA 0.029 4.499 4.470 0.000 0.000 0.227 205 S C 0.208 174.333 174.600 -0.792 0.000 0.986 205 S CA 0.438 58.064 58.200 -0.956 0.000 0.929 205 S CB -0.040 62.348 63.200 -1.353 0.000 0.769 205 S HN 0.439 nan 8.310 nan 0.000 0.529 206 F N 1.790 121.753 119.950 0.021 0.000 2.831 206 F HA 0.442 4.969 4.527 0.000 0.000 0.355 206 F C 0.208 176.124 175.800 0.193 0.000 1.341 206 F CA -0.673 57.381 58.000 0.090 0.000 1.201 206 F CB -0.091 38.942 39.000 0.055 0.000 1.058 206 F HN 0.067 nan 8.300 nan 0.000 0.514 207 M N 0.569 120.367 119.600 0.331 0.000 2.400 207 M HA 0.461 4.941 4.480 0.000 0.000 0.241 207 M C -3.314 173.282 176.300 0.493 0.000 1.158 207 M CA -1.598 53.935 55.300 0.389 0.000 0.613 207 M CB 0.989 33.756 32.600 0.278 0.000 1.615 207 M HN -0.243 nan 8.290 nan 0.000 0.371 208 P HA 0.462 nan 4.420 nan 0.000 0.274 208 P C -0.802 176.661 177.300 0.271 0.000 1.256 208 P CA -0.065 63.214 63.100 0.299 0.000 0.795 208 P CB 1.490 33.342 31.700 0.254 0.000 1.038 209 I N -0.171 120.422 120.570 0.039 0.000 2.498 209 I HA 0.317 4.487 4.170 0.000 0.000 0.290 209 I C -0.555 175.467 176.117 -0.159 0.000 1.032 209 I CA -0.849 60.373 61.300 -0.129 0.000 1.073 209 I CB 2.233 39.868 38.000 -0.608 0.000 1.251 209 I HN -0.013 nan 8.210 nan 0.000 0.426 210 V N 6.847 126.664 119.914 -0.161 0.000 2.482 210 V HA 0.438 4.558 4.120 0.000 0.000 0.295 210 V C -0.255 175.675 176.094 -0.273 0.000 1.026 210 V CA -0.581 61.493 62.300 -0.377 0.000 0.856 210 V CB 1.701 33.267 31.823 -0.428 0.000 1.001 210 V HN 0.456 nan 8.190 nan 0.000 0.424 211 L N 3.737 124.806 121.223 -0.255 0.000 2.307 211 L HA 0.635 4.975 4.340 0.000 0.000 0.282 211 L C 0.116 176.908 176.870 -0.129 0.000 1.051 211 L CA -0.329 54.438 54.840 -0.121 0.000 0.804 211 L CB 1.712 43.773 42.059 0.002 0.000 1.197 211 L HN 0.701 nan 8.230 nan 0.000 0.431 212 E N 3.862 123.990 120.200 -0.120 0.000 2.141 212 E HA 0.319 4.669 4.350 0.000 0.000 0.259 212 E C -1.329 175.237 176.600 -0.058 0.000 0.883 212 E CA -0.664 55.664 56.400 -0.120 0.000 0.744 212 E CB 1.033 30.628 29.700 -0.175 0.000 1.150 212 E HN 0.408 nan 8.360 nan 0.000 0.420 213 L N 5.993 127.226 121.223 0.017 0.000 2.257 213 L HA 0.411 4.751 4.340 0.000 0.000 0.290 213 L C 0.032 176.912 176.870 0.016 0.000 1.044 213 L CA -0.515 54.348 54.840 0.037 0.000 0.810 213 L CB 0.599 42.729 42.059 0.118 0.000 1.193 213 L HN 0.460 nan 8.230 nan 0.000 0.425 214 V N 2.619 122.546 119.914 0.022 0.000 3.141 214 V HA 0.724 4.844 4.120 0.000 0.000 0.312 214 V C -2.718 173.438 176.094 0.104 0.000 1.157 214 V CA -2.578 59.736 62.300 0.023 0.000 1.041 214 V CB 2.057 33.898 31.823 0.029 0.000 1.071 214 V HN 0.440 nan 8.190 nan 0.000 0.441 215 P HA 0.229 nan 4.420 nan 0.000 0.272 215 P C 0.751 178.242 177.300 0.318 0.000 1.223 215 P CA -0.251 62.981 63.100 0.220 0.000 0.784 215 P CB 0.623 32.482 31.700 0.265 0.000 0.923 216 L N 2.942 124.315 121.223 0.250 0.000 2.010 216 L HA -0.283 4.057 4.340 0.000 0.000 0.219 216 L C 2.048 179.107 176.870 0.316 0.000 1.077 216 L CA 2.117 57.134 54.840 0.295 0.000 0.773 216 L CB -0.909 41.271 42.059 0.201 0.000 0.892 216 L HN 0.319 nan 8.230 nan 0.000 0.436 217 K N -1.084 119.441 120.400 0.209 0.000 2.034 217 K HA -0.250 4.070 4.320 0.000 0.000 0.214 217 K C 2.165 178.777 176.600 0.020 0.000 1.051 217 K CA 2.429 58.748 56.287 0.054 0.000 0.931 217 K CB -0.765 31.687 32.500 -0.079 0.000 0.715 217 K HN 0.467 nan 8.250 nan 0.000 0.446 218 Y N -0.611 119.778 120.300 0.148 0.000 2.293 218 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 218 Y C 2.188 178.227 175.900 0.232 0.000 1.137 218 Y CA 0.944 59.137 58.100 0.156 0.000 1.202 218 Y CB -0.430 38.111 38.460 0.135 0.000 0.990 218 Y HN 0.042 nan 8.280 nan 0.000 0.537 219 F N 1.504 121.643 119.950 0.315 0.000 2.095 219 F HA -0.214 4.313 4.527 0.000 0.000 0.298 219 F C 1.947 177.962 175.800 0.358 0.000 1.104 219 F CA 1.791 59.994 58.000 0.338 0.000 1.232 219 F CB -0.566 38.591 39.000 0.262 0.000 0.987 219 F HN 0.053 nan 8.300 nan 0.000 0.475 220 E N 0.284 120.462 120.200 -0.037 0.000 2.058 220 E HA -0.239 4.111 4.350 0.000 0.000 0.194 220 E C 2.168 178.667 176.600 -0.169 0.000 0.997 220 E CA 1.829 58.136 56.400 -0.156 0.000 0.801 220 E CB -0.202 29.485 29.700 -0.021 0.000 0.746 220 E HN 0.436 nan 8.360 nan 0.000 0.450 221 K N 0.031 120.387 120.400 -0.074 0.000 2.026 221 K HA -0.200 4.120 4.320 0.000 0.000 0.208 221 K C 1.946 178.477 176.600 -0.115 0.000 1.048 221 K CA 1.481 57.719 56.287 -0.083 0.000 0.929 221 K CB -0.351 32.128 32.500 -0.034 0.000 0.713 221 K HN 0.246 nan 8.250 nan 0.000 0.439 222 W N 2.417 123.639 121.300 -0.131 0.000 2.335 222 W HA -0.228 4.432 4.660 0.000 0.000 0.311 222 W C 1.992 178.378 176.519 -0.221 0.000 1.213 222 W CA 1.891 59.153 57.345 -0.139 0.000 1.274 222 W CB -0.482 28.922 29.460 -0.094 0.000 1.148 222 W HN -0.079 nan 8.180 nan 0.000 0.498 223 S N 1.093 116.251 115.700 -0.903 0.000 2.377 223 S HA -0.318 4.152 4.470 0.000 0.000 0.224 223 S C 2.121 176.260 174.600 -0.768 0.000 1.042 223 S CA 2.336 59.880 58.200 -1.094 0.000 1.086 223 S CB -1.506 61.325 63.200 -0.616 0.000 0.995 223 S HN 0.501 nan 8.310 nan 0.000 0.428 224 A N 2.111 124.651 122.820 -0.467 0.000 1.859 224 A HA -0.208 4.112 4.320 0.000 0.000 0.218 224 A C 2.396 179.789 177.584 -0.317 0.000 1.209 224 A CA 2.800 54.651 52.037 -0.309 0.000 0.639 224 A CB -1.419 17.453 19.000 -0.212 0.000 0.835 224 A HN 0.689 nan 8.150 nan 0.000 0.450 225 S N -1.482 114.022 115.700 -0.327 0.000 2.465 225 S HA -0.124 4.346 4.470 0.000 0.000 0.241 225 S C 1.542 175.955 174.600 -0.312 0.000 1.000 225 S CA 1.737 59.780 58.200 -0.261 0.000 0.964 225 S CB -0.356 62.734 63.200 -0.184 0.000 0.763 225 S HN 0.425 nan 8.310 nan 0.000 0.512 226 M N 1.076 120.358 119.600 -0.531 0.000 2.495 226 M HA 0.428 4.908 4.480 0.000 0.000 0.237 226 M C 0.269 176.415 176.300 -0.258 0.000 1.131 226 M CA -0.224 54.805 55.300 -0.452 0.000 1.032 226 M CB -0.668 31.458 32.600 -0.790 0.000 1.513 226 M HN 0.246 nan 8.290 nan 0.000 0.488 227 L N 0.000 121.082 121.223 -0.235 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 227 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502