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 2v7q_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGSLA DATA SEQUENCE LYEKADIKTX XXXXKHLIIG VSSDRGLCGA IHSSVAKQMK SEAANLXXXX DATA SEQUENCE KEVKIIGVGD KIRSILHRTH SDQFLVTFKE VGRRPPTFGD ASVIALELLN DATA SEQUENCE SGYEFDEGSI IFNRFRSVIS YKTEEKPIFS LDTISSAESM SIYDDIDADV DATA SEQUENCE LRNYQEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 T N 0.140 114.707 114.554 0.020 0.000 2.882 2 T HA 0.387 4.736 4.350 -0.001 0.000 0.287 2 T C 1.477 176.197 174.700 0.034 0.000 1.014 2 T CA 0.223 62.334 62.100 0.019 0.000 1.049 2 T CB 0.334 69.212 68.868 0.017 0.000 1.001 2 T HN 1.298 nan 8.240 nan 0.000 0.525 3 L N 3.529 124.768 121.223 0.027 0.000 2.043 3 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 3 L C 2.372 179.300 176.870 0.097 0.000 1.075 3 L CA 1.949 56.818 54.840 0.048 0.000 0.752 3 L CB -0.596 41.468 42.059 0.008 0.000 0.891 3 L HN 0.581 nan 8.230 nan 0.000 0.432 4 K N -0.479 119.961 120.400 0.066 0.000 2.097 4 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 4 K C 1.840 178.473 176.600 0.056 0.000 1.049 4 K CA 1.454 57.778 56.287 0.063 0.000 0.933 4 K CB -0.579 31.945 32.500 0.040 0.000 0.717 4 K HN 0.437 nan 8.250 nan 0.000 0.442 5 D N 1.210 121.638 120.400 0.048 0.000 2.097 5 D HA -0.114 4.526 4.640 -0.001 0.000 0.195 5 D C 2.037 178.368 176.300 0.052 0.000 0.989 5 D CA 0.761 54.785 54.000 0.040 0.000 0.827 5 D CB -0.097 40.722 40.800 0.031 0.000 0.966 5 D HN 0.038 nan 8.370 nan 0.000 0.456 6 I N 1.369 121.987 120.570 0.080 0.000 2.127 6 I HA -0.225 3.945 4.170 -0.001 0.000 0.241 6 I C 2.340 178.518 176.117 0.101 0.000 1.075 6 I CA 1.226 62.593 61.300 0.111 0.000 1.334 6 I CB -1.513 36.596 38.000 0.181 0.000 1.040 6 I HN 0.014 nan 8.210 nan 0.000 0.405 7 T N 0.908 115.544 114.554 0.136 0.000 2.684 7 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 7 T C 2.095 176.781 174.700 -0.022 0.000 1.036 7 T CA 1.379 63.501 62.100 0.036 0.000 1.148 7 T CB -0.271 68.666 68.868 0.116 0.000 0.863 7 T HN 0.306 nan 8.240 nan 0.000 0.436 8 R N 0.413 120.918 120.500 0.009 0.000 2.081 8 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 8 R C 2.748 179.040 176.300 -0.012 0.000 1.131 8 R CA 1.298 57.395 56.100 -0.004 0.000 0.960 8 R CB -0.249 30.056 30.300 0.008 0.000 0.856 8 R HN 0.309 nan 8.270 nan 0.000 0.436 9 R N 1.019 121.518 120.500 -0.002 0.000 2.081 9 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 9 R C 2.292 178.579 176.300 -0.021 0.000 1.131 9 R CA 1.123 57.220 56.100 -0.005 0.000 0.960 9 R CB -0.313 29.992 30.300 0.009 0.000 0.856 9 R HN 0.202 nan 8.270 nan 0.000 0.436 10 L N 0.893 122.093 121.223 -0.039 0.000 2.012 10 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 10 L C 2.224 179.046 176.870 -0.080 0.000 1.073 10 L CA 1.880 56.675 54.840 -0.076 0.000 0.748 10 L CB -0.266 41.698 42.059 -0.159 0.000 0.891 10 L HN 0.288 nan 8.230 nan 0.000 0.431 11 K N -1.006 119.344 120.400 -0.083 0.000 2.097 11 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 11 K C 2.268 178.842 176.600 -0.043 0.000 1.049 11 K CA 1.576 57.822 56.287 -0.068 0.000 0.933 11 K CB -0.236 32.228 32.500 -0.061 0.000 0.717 11 K HN 0.217 nan 8.250 nan 0.000 0.442 12 S N 1.073 116.753 115.700 -0.032 0.000 2.356 12 S HA -0.121 4.349 4.470 -0.001 0.000 0.223 12 S C 1.927 176.515 174.600 -0.021 0.000 1.032 12 S CA 1.118 59.305 58.200 -0.022 0.000 1.005 12 S CB -0.168 63.023 63.200 -0.015 0.000 0.867 12 S HN 0.206 nan 8.310 nan 0.000 0.449 13 I N 0.967 121.523 120.570 -0.023 0.000 2.439 13 I HA -0.082 4.087 4.170 -0.001 0.000 0.251 13 I C 2.517 178.621 176.117 -0.022 0.000 1.139 13 I CA 0.912 62.200 61.300 -0.019 0.000 1.438 13 I CB -0.214 37.777 38.000 -0.016 0.000 1.085 13 I HN 0.226 nan 8.210 nan 0.000 0.427 14 K N 0.689 121.070 120.400 -0.032 0.000 2.063 14 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 14 K C 1.871 178.456 176.600 -0.025 0.000 1.048 14 K CA 1.533 57.801 56.287 -0.033 0.000 0.928 14 K CB -0.237 32.235 32.500 -0.047 0.000 0.713 14 K HN 0.249 nan 8.250 nan 0.000 0.442 15 N N 1.053 119.738 118.700 -0.024 0.000 2.120 15 N HA -0.096 4.644 4.740 -0.001 0.000 0.188 15 N C 1.776 177.278 175.510 -0.014 0.000 1.024 15 N CA 1.035 54.074 53.050 -0.018 0.000 0.852 15 N CB -0.193 38.283 38.487 -0.018 0.000 1.003 15 N HN 0.133 nan 8.380 nan 0.000 0.424 16 I N 0.752 121.314 120.570 -0.013 0.000 2.226 16 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 16 I C 2.561 178.673 176.117 -0.008 0.000 1.100 16 I CA 1.034 62.329 61.300 -0.009 0.000 1.374 16 I CB -0.226 37.769 38.000 -0.008 0.000 1.057 16 I HN 0.218 nan 8.210 nan 0.000 0.413 17 Q N 1.560 121.354 119.800 -0.010 0.000 2.050 17 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 17 Q C 2.149 178.145 176.000 -0.007 0.000 0.980 17 Q CA 1.797 57.595 55.803 -0.008 0.000 0.840 17 Q CB -0.042 28.690 28.738 -0.011 0.000 0.898 17 Q HN 0.482 nan 8.270 nan 0.000 0.424 18 K N -0.097 120.298 120.400 -0.009 0.000 2.057 18 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 18 K C 2.257 178.853 176.600 -0.005 0.000 1.049 18 K CA 1.325 57.607 56.287 -0.008 0.000 0.931 18 K CB -0.114 32.380 32.500 -0.010 0.000 0.714 18 K HN 0.244 nan 8.250 nan 0.000 0.440 19 I N 0.915 121.481 120.570 -0.006 0.000 2.233 19 I HA -0.244 3.925 4.170 -0.001 0.000 0.243 19 I C 2.587 178.703 176.117 -0.002 0.000 1.093 19 I CA 1.481 62.779 61.300 -0.004 0.000 1.380 19 I CB -0.576 37.421 38.000 -0.004 0.000 1.067 19 I HN 0.305 nan 8.210 nan 0.000 0.413 20 T N -1.166 113.387 114.554 -0.002 0.000 2.833 20 T HA -0.225 4.125 4.350 -0.001 0.000 0.269 20 T C 1.866 176.566 174.700 0.001 0.000 1.054 20 T CA 1.229 63.329 62.100 -0.000 0.000 1.135 20 T CB -0.295 68.573 68.868 -0.000 0.000 0.869 20 T HN 0.248 nan 8.240 nan 0.000 0.466 21 K N 1.076 121.476 120.400 -0.000 0.000 2.026 21 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 21 K C 2.606 179.208 176.600 0.003 0.000 1.048 21 K CA 1.489 57.777 56.287 0.001 0.000 0.929 21 K CB -0.295 32.205 32.500 -0.000 0.000 0.713 21 K HN 0.348 nan 8.250 nan 0.000 0.439 22 S N 0.588 116.289 115.700 0.002 0.000 2.368 22 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 22 S C 1.766 176.369 174.600 0.005 0.000 1.030 22 S CA 1.238 59.439 58.200 0.003 0.000 0.999 22 S CB -0.097 63.104 63.200 0.001 0.000 0.844 22 S HN 0.297 nan 8.310 nan 0.000 0.459 23 M N 1.295 120.897 119.600 0.004 0.000 2.394 23 M HA 0.088 4.568 4.480 -0.001 0.000 0.264 23 M C 1.973 178.278 176.300 0.008 0.000 1.073 23 M CA 0.932 56.235 55.300 0.005 0.000 1.111 23 M CB -1.034 31.568 32.600 0.004 0.000 1.401 23 M HN 0.287 nan 8.290 nan 0.000 0.448 24 K N 0.447 120.852 120.400 0.007 0.000 2.025 24 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 24 K C 1.923 178.533 176.600 0.017 0.000 1.049 24 K CA 1.088 57.380 56.287 0.009 0.000 0.933 24 K CB 0.134 32.638 32.500 0.007 0.000 0.714 24 K HN 0.172 nan 8.250 nan 0.000 0.438 25 M N 0.794 120.404 119.600 0.016 0.000 2.175 25 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 25 M C 2.280 178.594 176.300 0.023 0.000 1.063 25 M CA 0.962 56.275 55.300 0.021 0.000 1.119 25 M CB -0.504 32.105 32.600 0.015 0.000 1.377 25 M HN 0.016 nan 8.290 nan 0.000 0.415 26 V N 0.724 120.649 119.914 0.017 0.000 2.295 26 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 26 V C 2.712 178.821 176.094 0.025 0.000 1.049 26 V CA 2.009 64.318 62.300 0.016 0.000 1.024 26 V CB -1.244 30.585 31.823 0.010 0.000 0.648 26 V HN 0.498 nan 8.190 nan 0.000 0.447 27 A N -0.299 122.538 122.820 0.028 0.000 1.972 27 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 27 A C 2.373 180.008 177.584 0.085 0.000 1.169 27 A CA 1.944 54.006 52.037 0.041 0.000 0.635 27 A CB -0.636 18.378 19.000 0.023 0.000 0.810 27 A HN 0.576 nan 8.150 nan 0.000 0.446 28 A N -0.249 122.620 122.820 0.082 0.000 1.898 28 A HA 0.230 4.549 4.320 -0.001 0.000 0.216 28 A C 2.438 180.096 177.584 0.123 0.000 1.181 28 A CA 1.840 53.958 52.037 0.135 0.000 0.620 28 A CB -0.814 18.241 19.000 0.092 0.000 0.819 28 A HN 0.982 nan 8.150 nan 0.000 0.442 29 A N -0.624 122.231 122.820 0.059 0.000 1.970 29 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 29 A C 2.080 179.663 177.584 -0.002 0.000 1.170 29 A CA 1.494 53.543 52.037 0.020 0.000 0.645 29 A CB -0.277 18.729 19.000 0.010 0.000 0.816 29 A HN 0.489 nan 8.150 nan 0.000 0.447 30 K N -1.565 118.846 120.400 0.018 0.000 2.103 30 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 30 K C 1.919 178.515 176.600 -0.006 0.000 1.052 30 K CA 1.502 57.789 56.287 0.000 0.000 0.945 30 K CB -0.307 32.200 32.500 0.011 0.000 0.722 30 K HN 0.640 nan 8.250 nan 0.000 0.443 31 Y N 1.213 121.474 120.300 -0.065 0.000 2.200 31 Y HA -0.154 4.396 4.550 -0.001 0.000 0.290 31 Y C 2.024 177.861 175.900 -0.105 0.000 1.137 31 Y CA 1.173 59.214 58.100 -0.098 0.000 1.163 31 Y CB -0.563 37.856 38.460 -0.067 0.000 0.988 31 Y HN 0.002 nan 8.280 nan 0.000 0.518 32 A N 0.918 123.463 122.820 -0.458 0.000 1.917 32 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 32 A C 2.419 179.798 177.584 -0.343 0.000 1.182 32 A CA 2.045 53.801 52.037 -0.469 0.000 0.633 32 A CB -0.870 18.020 19.000 -0.184 0.000 0.819 32 A HN 0.580 nan 8.150 nan 0.000 0.448 33 R N -0.667 119.701 120.500 -0.221 0.000 2.066 33 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 33 R C 2.375 178.566 176.300 -0.182 0.000 1.131 33 R CA 1.351 57.357 56.100 -0.157 0.000 0.955 33 R CB -0.420 29.822 30.300 -0.096 0.000 0.851 33 R HN 0.441 nan 8.270 nan 0.000 0.432 34 A N 0.655 123.346 122.820 -0.214 0.000 1.908 34 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 34 A C 2.014 179.427 177.584 -0.284 0.000 1.181 34 A CA 1.687 53.593 52.037 -0.219 0.000 0.627 34 A CB -0.545 18.336 19.000 -0.199 0.000 0.818 34 A HN 0.524 nan 8.150 nan 0.000 0.445 35 E N -0.638 119.306 120.200 -0.428 0.000 2.152 35 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 35 E C 2.286 178.763 176.600 -0.205 0.000 0.983 35 E CA 0.493 56.653 56.400 -0.400 0.000 0.818 35 E CB -0.030 29.321 29.700 -0.581 0.000 0.758 35 E HN 0.592 nan 8.360 nan 0.000 0.467 36 R N 0.393 120.781 120.500 -0.187 0.000 2.066 36 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 36 R C 2.221 178.480 176.300 -0.067 0.000 1.131 36 R CA 1.466 57.505 56.100 -0.102 0.000 0.955 36 R CB -0.130 30.114 30.300 -0.094 0.000 0.851 36 R HN 0.187 nan 8.270 nan 0.000 0.432 37 E N 0.503 120.655 120.200 -0.080 0.000 2.204 37 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 37 E C 1.794 178.377 176.600 -0.028 0.000 0.989 37 E CA 0.570 56.944 56.400 -0.044 0.000 0.824 37 E CB -0.002 29.668 29.700 -0.049 0.000 0.756 37 E HN 0.086 nan 8.360 nan 0.000 0.477 38 L N 1.235 122.423 121.223 -0.058 0.000 2.141 38 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 38 L C 2.007 178.908 176.870 0.051 0.000 1.094 38 L CA 1.610 56.437 54.840 -0.021 0.000 0.763 38 L CB -0.198 41.829 42.059 -0.053 0.000 0.908 38 L HN -0.145 nan 8.230 nan 0.000 0.437 39 K N 0.318 120.741 120.400 0.039 0.000 1.978 39 K HA -0.117 4.202 4.320 -0.001 0.000 0.214 39 K C -0.559 176.093 176.600 0.086 0.000 1.049 39 K CA 2.220 58.546 56.287 0.065 0.000 0.939 39 K CB -1.401 31.124 32.500 0.041 0.000 0.721 39 K HN 0.292 nan 8.250 nan 0.000 0.441 40 P HA -0.083 nan 4.420 nan 0.000 0.219 40 P C 0.753 178.151 177.300 0.164 0.000 1.150 40 P CA 1.585 64.745 63.100 0.099 0.000 0.814 40 P CB -0.015 31.723 31.700 0.064 0.000 0.787 41 A N 0.473 123.396 122.820 0.171 0.000 1.969 41 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 41 A C 2.417 180.192 177.584 0.318 0.000 1.169 41 A CA 1.027 53.224 52.037 0.267 0.000 0.635 41 A CB -0.963 18.124 19.000 0.145 0.000 0.810 41 A HN 0.058 nan 8.150 nan 0.000 0.445 42 R N -0.665 119.986 120.500 0.251 0.000 2.075 42 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 42 R C 2.075 178.476 176.300 0.168 0.000 1.126 42 R CA 1.448 57.710 56.100 0.269 0.000 0.963 42 R CB -0.565 29.874 30.300 0.232 0.000 0.858 42 R HN 0.401 nan 8.270 nan 0.000 0.435 43 V N 0.404 120.410 119.914 0.153 0.000 2.255 43 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 43 V C 1.991 178.154 176.094 0.114 0.000 1.051 43 V CA 1.929 64.296 62.300 0.112 0.000 1.018 43 V CB -0.704 31.183 31.823 0.107 0.000 0.641 43 V HN 0.304 nan 8.190 nan 0.000 0.445 44 Y N 1.725 122.060 120.300 0.059 0.000 2.070 44 Y HA -0.223 4.327 4.550 -0.001 0.000 0.280 44 Y C 2.405 178.316 175.900 0.018 0.000 1.148 44 Y CA 2.179 60.314 58.100 0.058 0.000 1.125 44 Y CB -0.875 37.652 38.460 0.111 0.000 0.975 44 Y HN 0.209 nan 8.280 nan 0.000 0.492 45 G N -0.975 107.900 108.800 0.125 0.000 2.422 45 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 45 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 45 G C 1.602 176.208 174.900 -0.490 0.000 1.146 45 G CA 1.233 46.220 45.100 -0.188 0.000 0.769 45 G HN 0.387 nan 8.290 nan 0.000 0.547 46 V N 1.322 121.023 119.914 -0.354 0.000 2.548 46 V HA 0.010 4.129 4.120 -0.001 0.000 0.249 46 V C 3.067 179.059 176.094 -0.170 0.000 1.055 46 V CA 1.670 63.815 62.300 -0.259 0.000 1.065 46 V CB -0.673 31.081 31.823 -0.115 0.000 0.681 46 V HN 0.421 nan 8.190 nan 0.000 0.462 47 G N -1.136 107.570 108.800 -0.157 0.000 2.432 47 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 47 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 47 G C 1.860 176.649 174.900 -0.185 0.000 1.135 47 G CA 1.178 46.194 45.100 -0.141 0.000 0.767 47 G HN 0.480 nan 8.290 nan 0.000 0.550 48 S N -0.470 115.062 115.700 -0.279 0.000 2.481 48 S HA 0.155 4.624 4.470 -0.001 0.000 0.231 48 S C 2.137 176.612 174.600 -0.208 0.000 0.996 48 S CA 0.206 58.243 58.200 -0.271 0.000 0.942 48 S CB -0.133 62.865 63.200 -0.336 0.000 0.768 48 S HN 0.316 nan 8.310 nan 0.000 0.520 49 L N 0.694 121.808 121.223 -0.182 0.000 2.509 49 L HA 0.217 4.556 4.340 -0.001 0.000 0.222 49 L C 2.508 179.347 176.870 -0.051 0.000 1.123 49 L CA 0.562 55.339 54.840 -0.105 0.000 0.856 49 L CB -0.358 41.642 42.059 -0.098 0.000 0.985 49 L HN 0.323 nan 8.230 nan 0.000 0.456 50 A N 0.325 123.107 122.820 -0.064 0.000 1.933 50 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 50 A C 2.173 179.758 177.584 0.001 0.000 1.175 50 A CA 1.553 53.581 52.037 -0.016 0.000 0.628 50 A CB -0.482 18.509 19.000 -0.014 0.000 0.814 50 A HN 0.341 nan 8.150 nan 0.000 0.444 51 L N -1.089 120.095 121.223 -0.064 0.000 1.989 51 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 51 L C 2.304 179.186 176.870 0.020 0.000 1.071 51 L CA 2.051 56.833 54.840 -0.098 0.000 0.749 51 L CB -0.801 41.108 42.059 -0.250 0.000 0.890 51 L HN 0.542 nan 8.230 nan 0.000 0.431 52 Y N -0.683 119.653 120.300 0.060 0.000 2.395 52 Y HA -0.050 4.499 4.550 -0.001 0.000 0.293 52 Y C 1.820 177.773 175.900 0.088 0.000 1.123 52 Y CA 0.409 58.567 58.100 0.096 0.000 1.227 52 Y CB 0.054 38.643 38.460 0.215 0.000 1.012 52 Y HN 0.315 nan 8.280 nan 0.000 0.552 53 E N 0.267 120.595 120.200 0.213 0.000 2.403 53 E HA 0.002 4.351 4.350 -0.001 0.000 0.188 53 E C 0.514 177.177 176.600 0.106 0.000 1.056 53 E CA 0.162 56.649 56.400 0.145 0.000 0.892 53 E CB 0.179 29.945 29.700 0.111 0.000 1.049 53 E HN 0.363 nan 8.360 nan 0.000 0.465 54 K N 0.081 120.549 120.400 0.113 0.000 2.533 54 K HA 0.309 4.628 4.320 -0.001 0.000 0.202 54 K C -0.618 176.046 176.600 0.106 0.000 1.096 54 K CA -0.156 56.189 56.287 0.098 0.000 1.056 54 K CB 1.837 34.396 32.500 0.097 0.000 0.890 54 K HN -0.027 nan 8.250 nan 0.000 0.552 55 A N 0.853 123.738 122.820 0.109 0.000 2.517 55 A HA 0.339 4.658 4.320 -0.001 0.000 0.297 55 A C -1.732 175.881 177.584 0.048 0.000 1.050 55 A CA -0.807 51.282 52.037 0.087 0.000 0.694 55 A CB 1.033 20.095 19.000 0.103 0.000 1.277 55 A HN 0.011 nan 8.150 nan 0.000 0.400 56 D N 2.713 123.122 120.400 0.015 0.000 2.359 56 D HA 0.338 4.978 4.640 -0.001 0.000 0.250 56 D C -0.076 176.163 176.300 -0.102 0.000 1.264 56 D CA 0.534 54.521 54.000 -0.021 0.000 0.911 56 D CB 0.386 41.181 40.800 -0.008 0.000 1.056 56 D HN 0.336 nan 8.370 nan 0.000 0.499 57 I N 2.246 122.689 120.570 -0.212 0.000 2.404 57 I HA 0.299 4.469 4.170 -0.001 0.000 0.293 57 I C 0.909 176.742 176.117 -0.472 0.000 0.992 57 I CA -0.592 60.415 61.300 -0.489 0.000 1.149 57 I CB 1.677 39.066 38.000 -1.019 0.000 1.315 57 I HN 0.035 nan 8.210 nan 0.000 0.446 58 K N 3.266 123.456 120.400 -0.349 0.000 2.201 58 K HA 0.708 5.028 4.320 -0.001 0.000 0.267 58 K C -0.249 176.294 176.600 -0.095 0.000 0.975 58 K CA -0.558 55.645 56.287 -0.141 0.000 1.293 58 K CB 0.986 33.453 32.500 -0.055 0.000 3.096 58 K HN 0.565 nan 8.250 nan 0.000 1.038 66 H N 3.437 122.633 119.070 0.209 0.000 2.572 66 H HA 0.457 5.012 4.556 -0.001 0.000 0.359 66 H C -1.526 173.891 175.328 0.148 0.000 1.134 66 H CA -0.680 55.465 56.048 0.163 0.000 1.187 66 H CB 1.694 31.505 29.762 0.081 0.000 1.597 66 H HN 0.436 nan 8.280 nan 0.000 0.524 67 L N 6.472 127.567 121.223 -0.214 0.000 2.319 67 L HA 0.310 4.649 4.340 -0.001 0.000 0.281 67 L C -1.062 175.703 176.870 -0.175 0.000 1.005 67 L CA -0.820 53.908 54.840 -0.186 0.000 0.828 67 L CB 0.875 42.630 42.059 -0.507 0.000 1.227 67 L HN 0.515 nan 8.230 nan 0.000 0.415 68 I N 6.369 126.899 120.570 -0.067 0.000 2.312 68 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 68 I C 0.148 176.201 176.117 -0.106 0.000 1.008 68 I CA -0.348 60.919 61.300 -0.054 0.000 1.226 68 I CB 1.554 39.524 38.000 -0.050 0.000 1.371 68 I HN 0.483 nan 8.210 nan 0.000 0.468 69 I N 5.733 126.256 120.570 -0.077 0.000 2.328 69 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 69 I C 0.768 176.886 176.117 0.002 0.000 1.012 69 I CA -0.346 60.926 61.300 -0.048 0.000 1.195 69 I CB 1.624 39.584 38.000 -0.067 0.000 1.350 69 I HN 0.588 nan 8.210 nan 0.000 0.464 70 G N 5.811 114.621 108.800 0.018 0.000 2.332 70 G HA2 0.571 4.530 3.960 -0.001 0.000 0.310 70 G HA3 0.571 4.530 3.960 -0.001 0.000 0.310 70 G C -0.682 174.263 174.900 0.076 0.000 1.123 70 G CA -0.297 44.834 45.100 0.053 0.000 0.873 70 G HN 0.353 nan 8.290 nan 0.000 0.460 71 V N 2.147 122.115 119.914 0.090 0.000 2.407 71 V HA 0.628 4.748 4.120 -0.001 0.000 0.291 71 V C 0.345 176.489 176.094 0.083 0.000 1.018 71 V CA -0.034 62.307 62.300 0.069 0.000 0.842 71 V CB 0.524 32.365 31.823 0.031 0.000 0.996 71 V HN 1.076 nan 8.190 nan 0.000 0.426 72 S N 3.697 119.453 115.700 0.093 0.000 4.019 72 S HA 0.783 5.252 4.470 -0.001 0.000 0.199 72 S C 0.238 174.905 174.600 0.112 0.000 1.177 72 S CA 0.342 58.616 58.200 0.122 0.000 1.478 72 S CB 1.516 64.903 63.200 0.311 0.000 1.580 72 S HN 1.423 nan 8.310 nan 0.000 0.766 73 S N -0.102 115.716 115.700 0.196 0.000 2.724 73 S HA 0.547 5.017 4.470 -0.001 0.000 0.278 73 S C -1.254 173.368 174.600 0.037 0.000 1.190 73 S CA -0.247 58.025 58.200 0.119 0.000 0.860 73 S CB 0.585 63.860 63.200 0.125 0.000 1.206 73 S HN 0.385 nan 8.310 nan 0.000 0.507 74 D N 0.243 120.645 120.400 0.004 0.000 2.346 74 D HA 0.177 4.816 4.640 -0.001 0.000 0.206 74 D C 0.757 177.018 176.300 -0.065 0.000 1.001 74 D CA 0.470 54.432 54.000 -0.062 0.000 0.871 74 D CB -0.158 40.620 40.800 -0.036 0.000 0.943 74 D HN 0.510 nan 8.370 nan 0.000 0.518 75 R N 1.127 121.641 120.500 0.023 0.000 2.308 75 R HA 0.485 4.825 4.340 -0.001 0.000 0.305 75 R C 0.715 177.093 176.300 0.130 0.000 1.053 75 R CA -0.300 55.830 56.100 0.051 0.000 0.957 75 R CB 0.736 31.066 30.300 0.050 0.000 1.022 75 R HN -0.084 nan 8.270 nan 0.000 0.461 76 G N 2.737 111.581 108.800 0.074 0.000 2.468 76 G HA2 0.140 4.099 3.960 -0.001 0.000 0.264 76 G HA3 0.140 4.099 3.960 -0.001 0.000 0.264 76 G C -0.273 174.686 174.900 0.098 0.000 1.460 76 G CA -0.503 44.659 45.100 0.104 0.000 1.060 76 G HN 0.757 nan 8.290 nan 0.000 0.543 77 L N -1.258 120.004 121.223 0.065 0.000 4.054 77 L HA -0.234 4.106 4.340 -0.001 0.000 0.475 77 L C 0.645 177.526 176.870 0.018 0.000 1.166 77 L CA 0.341 55.203 54.840 0.036 0.000 0.688 77 L CB -1.282 40.790 42.059 0.022 0.000 1.512 77 L HN 0.690 nan 8.230 nan 0.000 0.799 78 C N -1.749 117.553 119.300 0.004 0.000 3.025 78 C HA 0.684 5.143 4.460 -0.001 0.000 0.240 78 C C 1.516 176.465 174.990 -0.067 0.000 2.061 78 C CA -0.475 58.508 59.018 -0.058 0.000 1.571 78 C CB -0.522 27.141 27.740 -0.128 0.000 3.075 78 C HN 1.161 nan 8.230 nan 0.000 0.479 79 G N 1.980 110.776 108.800 -0.007 0.000 2.611 79 G HA2 0.043 4.003 3.960 -0.001 0.000 0.301 79 G HA3 0.043 4.003 3.960 -0.001 0.000 0.301 79 G C 0.887 175.804 174.900 0.027 0.000 1.233 79 G CA 0.589 45.704 45.100 0.025 0.000 0.993 79 G HN 1.983 nan 8.290 nan 0.000 0.553 80 A N -0.804 122.064 122.820 0.079 0.000 2.462 80 A HA 0.615 4.935 4.320 -0.001 0.000 0.261 80 A C 2.029 179.655 177.584 0.070 0.000 1.323 80 A CA 0.969 53.060 52.037 0.091 0.000 0.913 80 A CB -0.210 18.855 19.000 0.110 0.000 1.028 80 A HN 0.783 nan 8.150 nan 0.000 0.511 81 I N -0.318 120.178 120.570 -0.124 0.000 2.208 81 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 81 I C 2.203 178.176 176.117 -0.241 0.000 1.097 81 I CA 1.989 63.085 61.300 -0.340 0.000 1.363 81 I CB -0.260 37.381 38.000 -0.598 0.000 1.051 81 I HN 0.593 nan 8.210 nan 0.000 0.413 82 H N -1.582 117.490 119.070 0.004 0.000 2.399 82 H HA -0.019 4.536 4.556 -0.001 0.000 0.300 82 H C 2.423 177.771 175.328 0.034 0.000 1.048 82 H CA 1.126 57.184 56.048 0.016 0.000 1.370 82 H CB -0.264 29.506 29.762 0.013 0.000 1.428 82 H HN 0.315 nan 8.280 nan 0.000 0.534 83 S N 0.296 116.086 115.700 0.149 0.000 2.370 83 S HA -0.207 4.262 4.470 -0.001 0.000 0.226 83 S C 2.183 176.831 174.600 0.080 0.000 1.033 83 S CA 1.367 59.629 58.200 0.103 0.000 1.011 83 S CB -0.515 62.735 63.200 0.084 0.000 0.852 83 S HN 0.241 nan 8.310 nan 0.000 0.457 84 S N 1.534 117.283 115.700 0.081 0.000 2.359 84 S HA -0.088 4.382 4.470 -0.001 0.000 0.222 84 S C 2.014 176.646 174.600 0.053 0.000 1.038 84 S CA 1.584 59.829 58.200 0.076 0.000 1.051 84 S CB -0.783 62.501 63.200 0.139 0.000 0.944 84 S HN 0.454 nan 8.310 nan 0.000 0.433 85 V N 1.960 121.909 119.914 0.058 0.000 2.295 85 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 85 V C 2.618 178.735 176.094 0.038 0.000 1.049 85 V CA 1.691 64.018 62.300 0.045 0.000 1.024 85 V CB -1.260 30.600 31.823 0.063 0.000 0.648 85 V HN 0.550 nan 8.190 nan 0.000 0.447 86 A N -0.326 122.530 122.820 0.059 0.000 1.940 86 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 86 A C 2.235 179.831 177.584 0.020 0.000 1.176 86 A CA 2.277 54.342 52.037 0.046 0.000 0.631 86 A CB -0.476 18.572 19.000 0.080 0.000 0.814 86 A HN 0.473 nan 8.150 nan 0.000 0.446 87 K N -0.615 119.802 120.400 0.028 0.000 2.097 87 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 87 K C 2.201 178.799 176.600 -0.002 0.000 1.050 87 K CA 1.678 57.975 56.287 0.018 0.000 0.938 87 K CB -0.157 32.356 32.500 0.023 0.000 0.718 87 K HN 0.639 nan 8.250 nan 0.000 0.442 88 Q N -0.711 119.084 119.800 -0.009 0.000 2.331 88 Q HA 0.019 4.359 4.340 -0.001 0.000 0.203 88 Q C 1.829 177.804 176.000 -0.041 0.000 0.944 88 Q CA 0.653 56.442 55.803 -0.024 0.000 0.892 88 Q CB 0.151 28.873 28.738 -0.026 0.000 0.983 88 Q HN 0.311 nan 8.270 nan 0.000 0.482 89 M N 0.687 120.256 119.600 -0.051 0.000 2.077 89 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 89 M C 2.169 178.375 176.300 -0.157 0.000 1.070 89 M CA 1.892 57.132 55.300 -0.100 0.000 1.125 89 M CB -0.161 32.373 32.600 -0.110 0.000 1.339 89 M HN 0.129 nan 8.290 nan 0.000 0.409 90 K N -1.221 119.087 120.400 -0.154 0.000 2.148 90 K HA -0.061 4.258 4.320 -0.001 0.000 0.204 90 K C 2.003 178.584 176.600 -0.031 0.000 1.050 90 K CA 1.715 57.921 56.287 -0.135 0.000 0.942 90 K CB -0.446 32.048 32.500 -0.009 0.000 0.724 90 K HN 0.059 nan 8.250 nan 0.000 0.446 91 S N 0.905 116.588 115.700 -0.028 0.000 2.355 91 S HA -0.097 4.372 4.470 -0.001 0.000 0.222 91 S C 1.866 176.448 174.600 -0.030 0.000 1.031 91 S CA 1.009 59.199 58.200 -0.017 0.000 0.993 91 S CB -0.142 63.048 63.200 -0.017 0.000 0.859 91 S HN 0.338 nan 8.310 nan 0.000 0.453 92 E N 0.676 120.846 120.200 -0.050 0.000 2.285 92 E HA 0.065 4.414 4.350 -0.001 0.000 0.194 92 E C 2.124 178.676 176.600 -0.082 0.000 0.997 92 E CA 0.761 57.120 56.400 -0.069 0.000 0.845 92 E CB -0.253 29.402 29.700 -0.074 0.000 0.782 92 E HN 0.555 nan 8.360 nan 0.000 0.491 93 A N 1.220 123.999 122.820 -0.069 0.000 1.929 93 A HA 0.018 4.337 4.320 -0.001 0.000 0.216 93 A C 2.335 179.918 177.584 -0.002 0.000 1.176 93 A CA 1.485 53.493 52.037 -0.047 0.000 0.628 93 A CB -0.269 18.690 19.000 -0.068 0.000 0.816 93 A HN 0.231 nan 8.150 nan 0.000 0.444 94 A N -0.001 122.829 122.820 0.016 0.000 2.066 94 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 94 A C 1.701 179.283 177.584 -0.003 0.000 1.157 94 A CA 1.449 53.499 52.037 0.023 0.000 0.670 94 A CB -0.424 18.596 19.000 0.033 0.000 0.804 94 A HN 0.511 nan 8.150 nan 0.000 0.453 95 N N -0.379 118.306 118.700 -0.024 0.000 2.416 95 N HA 0.129 4.868 4.740 -0.001 0.000 0.177 95 N C 0.568 176.050 175.510 -0.047 0.000 1.036 95 N CA 0.446 53.476 53.050 -0.034 0.000 0.901 95 N CB -0.175 38.286 38.487 -0.043 0.000 0.976 95 N HN 0.448 nan 8.380 nan 0.000 0.444 102 E N 2.606 122.865 120.200 0.098 0.000 2.146 102 E HA 0.290 4.639 4.350 -0.001 0.000 0.282 102 E C -1.016 175.674 176.600 0.149 0.000 0.989 102 E CA -0.343 56.125 56.400 0.114 0.000 0.799 102 E CB 1.097 30.876 29.700 0.132 0.000 1.088 102 E HN -0.118 nan 8.360 nan 0.000 0.397 103 V N 5.286 125.260 119.914 0.100 0.000 2.495 103 V HA 0.432 4.551 4.120 -0.001 0.000 0.298 103 V C -0.039 176.055 176.094 0.000 0.000 1.031 103 V CA -0.888 61.462 62.300 0.083 0.000 0.871 103 V CB 1.635 33.482 31.823 0.041 0.000 0.988 103 V HN 0.557 nan 8.190 nan 0.000 0.432 104 K N 4.323 124.689 120.400 -0.057 0.000 2.316 104 K HA 0.692 5.011 4.320 -0.001 0.000 0.251 104 K C -1.213 175.236 176.600 -0.251 0.000 0.934 104 K CA -0.564 55.571 56.287 -0.254 0.000 0.802 104 K CB 3.029 35.133 32.500 -0.659 0.000 1.171 104 K HN 0.546 nan 8.250 nan 0.000 0.426 105 I N 3.558 123.914 120.570 -0.357 0.000 2.433 105 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 105 I C -0.221 175.649 176.117 -0.412 0.000 1.001 105 I CA -0.834 60.185 61.300 -0.468 0.000 1.119 105 I CB 1.590 39.110 38.000 -0.800 0.000 1.289 105 I HN 0.338 nan 8.210 nan 0.000 0.438 106 I N 4.457 124.901 120.570 -0.209 0.000 2.441 106 I HA 0.508 4.677 4.170 -0.001 0.000 0.295 106 I C 0.322 176.499 176.117 0.100 0.000 0.994 106 I CA -0.407 60.904 61.300 0.018 0.000 1.144 106 I CB 1.992 40.038 38.000 0.077 0.000 1.314 106 I HN 0.618 nan 8.210 nan 0.000 0.445 107 G N 4.944 113.942 108.800 0.331 0.000 2.478 107 G HA2 0.506 4.465 3.960 -0.001 0.000 0.317 107 G HA3 0.506 4.465 3.960 -0.001 0.000 0.317 107 G C -1.314 173.759 174.900 0.289 0.000 1.259 107 G CA -0.418 44.874 45.100 0.320 0.000 0.933 107 G HN 0.401 nan 8.290 nan 0.000 0.478 108 V N 3.069 123.102 119.914 0.199 0.000 2.328 108 V HA 0.852 4.971 4.120 -0.001 0.000 0.278 108 V C 0.315 176.474 176.094 0.109 0.000 1.021 108 V CA 0.752 63.155 62.300 0.171 0.000 0.838 108 V CB 0.353 32.192 31.823 0.026 0.000 0.999 108 V HN 2.079 nan 8.190 nan 0.000 0.447 109 G N 4.710 113.573 108.800 0.106 0.000 3.444 109 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.685 109 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.685 109 G C -0.149 174.755 174.900 0.006 0.000 1.145 109 G CA -0.002 45.128 45.100 0.050 0.000 0.973 109 G HN 0.981 nan 8.290 nan 0.000 0.525 110 D N 0.766 121.142 120.400 -0.040 0.000 2.265 110 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 110 D C 2.198 178.416 176.300 -0.138 0.000 0.977 110 D CA 1.424 55.370 54.000 -0.090 0.000 0.871 110 D CB 0.189 40.930 40.800 -0.099 0.000 0.925 110 D HN 0.424 nan 8.370 nan 0.000 0.485 111 K N -0.242 120.038 120.400 -0.200 0.000 2.283 111 K HA -0.001 4.319 4.320 -0.001 0.000 0.202 111 K C 1.673 178.188 176.600 -0.141 0.000 1.048 111 K CA 0.347 56.454 56.287 -0.300 0.000 0.948 111 K CB -0.011 31.996 32.500 -0.821 0.000 0.742 111 K HN 0.177 nan 8.250 nan 0.000 0.458 112 I N 0.455 121.003 120.570 -0.036 0.000 2.179 112 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 112 I C 2.274 178.455 176.117 0.106 0.000 1.088 112 I CA 1.387 62.737 61.300 0.085 0.000 1.357 112 I CB -0.853 37.239 38.000 0.154 0.000 1.051 112 I HN 0.254 nan 8.210 nan 0.000 0.409 113 R N 0.691 121.181 120.500 -0.016 0.000 2.115 113 R HA -0.114 4.225 4.340 -0.001 0.000 0.230 113 R C 2.399 178.607 176.300 -0.154 0.000 1.111 113 R CA 1.597 57.567 56.100 -0.217 0.000 0.976 113 R CB 0.109 30.162 30.300 -0.412 0.000 0.870 113 R HN 0.277 nan 8.270 nan 0.000 0.445 114 S N 0.808 116.416 115.700 -0.153 0.000 2.368 114 S HA -0.118 4.352 4.470 -0.001 0.000 0.225 114 S C 1.884 176.493 174.600 0.016 0.000 1.030 114 S CA 1.346 59.432 58.200 -0.190 0.000 0.999 114 S CB -0.148 62.953 63.200 -0.165 0.000 0.844 114 S HN 0.313 nan 8.310 nan 0.000 0.459 115 I N 0.369 120.984 120.570 0.075 0.000 2.353 115 I HA -0.066 4.103 4.170 -0.001 0.000 0.248 115 I C 1.655 177.905 176.117 0.222 0.000 1.119 115 I CA 0.811 62.195 61.300 0.139 0.000 1.417 115 I CB -0.096 37.967 38.000 0.105 0.000 1.078 115 I HN 0.193 nan 8.210 nan 0.000 0.421 116 L N 0.221 121.605 121.223 0.269 0.000 2.416 116 L HA -0.044 4.296 4.340 -0.001 0.000 0.216 116 L C 2.536 179.637 176.870 0.386 0.000 1.098 116 L CA 1.044 56.097 54.840 0.354 0.000 0.840 116 L CB -0.965 41.334 42.059 0.401 0.000 0.981 116 L HN 0.356 nan 8.230 nan 0.000 0.462 117 H N -0.128 119.021 119.070 0.131 0.000 2.353 117 H HA -0.178 4.377 4.556 -0.001 0.000 0.298 117 H C 1.894 177.264 175.328 0.069 0.000 1.103 117 H CA 1.696 57.777 56.048 0.056 0.000 1.293 117 H CB -0.385 29.333 29.762 -0.073 0.000 1.372 117 H HN 0.271 nan 8.280 nan 0.000 0.501 118 R N -0.275 119.839 120.500 -0.643 0.000 2.152 118 R HA -0.078 4.262 4.340 -0.001 0.000 0.232 118 R C 2.281 178.459 176.300 -0.204 0.000 1.117 118 R CA 1.687 57.484 56.100 -0.504 0.000 0.981 118 R CB -0.040 29.997 30.300 -0.438 0.000 0.870 118 R HN 0.533 nan 8.270 nan 0.000 0.451 119 T N -2.237 112.247 114.554 -0.116 0.000 3.018 119 T HA 0.026 4.375 4.350 -0.001 0.000 0.246 119 T C 0.632 175.139 174.700 -0.323 0.000 1.026 119 T CA 0.285 62.257 62.100 -0.214 0.000 1.081 119 T CB 0.254 68.971 68.868 -0.252 0.000 0.970 119 T HN 0.264 nan 8.240 nan 0.000 0.475 120 H N 0.296 119.410 119.070 0.073 0.000 2.512 120 H HA 0.526 5.081 4.556 -0.001 0.000 0.276 120 H C 1.867 177.335 175.328 0.232 0.000 1.126 120 H CA 0.211 56.324 56.048 0.107 0.000 1.060 120 H CB 0.499 30.306 29.762 0.076 0.000 1.646 120 H HN 0.207 nan 8.280 nan 0.000 0.571 121 S N 0.446 116.299 115.700 0.254 0.000 2.383 121 S HA -0.194 4.275 4.470 -0.001 0.000 0.229 121 S C 1.460 176.182 174.600 0.203 0.000 1.030 121 S CA 1.898 60.242 58.200 0.240 0.000 1.002 121 S CB -0.011 63.245 63.200 0.093 0.000 0.829 121 S HN 0.421 nan 8.310 nan 0.000 0.467 122 D N 0.900 121.372 120.400 0.119 0.000 2.144 122 D HA -0.051 4.589 4.640 -0.001 0.000 0.199 122 D C 2.102 178.446 176.300 0.073 0.000 0.984 122 D CA 1.036 55.081 54.000 0.074 0.000 0.834 122 D CB -0.212 40.608 40.800 0.033 0.000 0.955 122 D HN 0.554 nan 8.370 nan 0.000 0.465 123 Q N -0.932 118.917 119.800 0.082 0.000 2.451 123 Q HA 0.061 4.400 4.340 -0.001 0.000 0.206 123 Q C -0.157 175.789 176.000 -0.091 0.000 0.947 123 Q CA -0.103 55.692 55.803 -0.014 0.000 0.937 123 Q CB 0.191 28.916 28.738 -0.021 0.000 1.025 123 Q HN 0.269 nan 8.270 nan 0.000 0.511 124 F N 0.971 120.907 119.950 -0.023 0.000 2.472 124 F HA -0.065 4.462 4.527 -0.001 0.000 0.364 124 F C 1.106 176.858 175.800 -0.081 0.000 1.090 124 F CA -0.109 57.865 58.000 -0.043 0.000 1.188 124 F CB 0.655 39.645 39.000 -0.017 0.000 1.105 124 F HN 0.050 nan 8.300 nan 0.000 0.536 125 L N 4.959 126.201 121.223 0.032 0.000 2.056 125 L HA 0.156 4.495 4.340 -0.001 0.000 0.202 125 L C 0.183 177.074 176.870 0.036 0.000 1.086 125 L CA 1.239 56.064 54.840 -0.026 0.000 0.758 125 L CB 0.143 42.130 42.059 -0.120 0.000 0.912 125 L HN 0.355 nan 8.230 nan 0.000 0.446 126 V N -4.015 115.937 119.914 0.063 0.000 3.147 126 V HA 0.569 4.688 4.120 -0.001 0.000 0.306 126 V C -0.596 175.479 176.094 -0.032 0.000 1.209 126 V CA -0.761 61.507 62.300 -0.054 0.000 1.023 126 V CB 1.502 33.205 31.823 -0.201 0.000 1.059 126 V HN 0.155 nan 8.190 nan 0.000 0.435 127 T N 2.290 116.711 114.554 -0.220 0.000 2.885 127 T HA 0.819 5.169 4.350 -0.001 0.000 0.285 127 T C -1.170 173.269 174.700 -0.435 0.000 1.019 127 T CA -0.070 61.931 62.100 -0.166 0.000 1.010 127 T CB 1.385 70.154 68.868 -0.164 0.000 1.022 127 T HN 0.514 nan 8.240 nan 0.000 0.466 128 F N 2.002 121.953 119.950 0.003 0.000 2.532 128 F HA 0.612 5.139 4.527 -0.001 0.000 0.321 128 F C 0.525 176.310 175.800 -0.024 0.000 1.089 128 F CA -1.015 56.978 58.000 -0.012 0.000 0.926 128 F CB 1.851 40.846 39.000 -0.009 0.000 1.168 128 F HN 0.485 nan 8.300 nan 0.000 0.459 129 K N -0.420 120.059 120.400 0.131 0.000 2.208 129 K HA 0.720 5.039 4.320 -0.001 0.000 0.241 129 K C -0.573 176.063 176.600 0.061 0.000 1.087 129 K CA -0.854 55.468 56.287 0.058 0.000 0.883 129 K CB 1.247 33.746 32.500 -0.001 0.000 1.360 129 K HN 0.356 nan 8.250 nan 0.000 0.496 130 E N -0.899 119.316 120.200 0.026 0.000 2.694 130 E HA -0.113 4.236 4.350 -0.001 0.000 0.272 130 E C -1.498 175.114 176.600 0.019 0.000 1.040 130 E CA 0.603 57.015 56.400 0.019 0.000 0.809 130 E CB -1.331 28.383 29.700 0.024 0.000 1.389 130 E HN 0.418 nan 8.360 nan 0.000 0.413 131 V N -0.473 119.453 119.914 0.020 0.000 2.407 131 V HA 0.689 4.809 4.120 -0.001 0.000 0.278 131 V C 1.588 177.687 176.094 0.009 0.000 1.037 131 V CA 0.328 62.635 62.300 0.011 0.000 0.900 131 V CB 1.409 33.243 31.823 0.018 0.000 0.983 131 V HN 0.632 nan 8.190 nan 0.000 0.459 132 G N 3.797 112.596 108.800 -0.002 0.000 2.138 132 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.193 132 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.193 132 G C 0.856 175.755 174.900 -0.003 0.000 0.998 132 G CA 0.220 45.320 45.100 -0.001 0.000 0.668 132 G HN 0.538 nan 8.290 nan 0.000 0.516 133 R N -0.681 119.816 120.500 -0.004 0.000 2.167 133 R HA 0.252 4.591 4.340 -0.001 0.000 0.195 133 R C 0.710 177.006 176.300 -0.007 0.000 1.027 133 R CA 0.391 56.489 56.100 -0.004 0.000 1.114 133 R CB 0.222 30.520 30.300 -0.002 0.000 1.075 133 R HN 0.274 nan 8.270 nan 0.000 0.538 134 R N 1.432 121.927 120.500 -0.007 0.000 2.589 134 R HA 0.415 4.754 4.340 -0.001 0.000 0.293 134 R C -2.380 173.911 176.300 -0.014 0.000 0.963 134 R CA -2.111 53.984 56.100 -0.009 0.000 0.905 134 R CB 1.306 31.604 30.300 -0.004 0.000 1.144 134 R HN 0.016 nan 8.270 nan 0.000 0.459 135 P HA 0.025 nan 4.420 nan 0.000 0.262 135 P C -2.217 175.075 177.300 -0.012 0.000 1.182 135 P CA -0.615 62.469 63.100 -0.026 0.000 0.761 135 P CB -0.025 31.659 31.700 -0.028 0.000 0.795 136 P HA 0.010 nan 4.420 nan 0.000 0.268 136 P C -0.215 177.133 177.300 0.079 0.000 1.208 136 P CA 0.200 63.297 63.100 -0.005 0.000 0.777 136 P CB 0.459 32.120 31.700 -0.064 0.000 0.875 137 T N -2.033 112.591 114.554 0.117 0.000 2.807 137 T HA 0.348 4.697 4.350 -0.001 0.000 0.277 137 T C 0.684 175.539 174.700 0.257 0.000 1.006 137 T CA -0.534 61.686 62.100 0.201 0.000 1.006 137 T CB 0.517 69.440 68.868 0.091 0.000 1.274 137 T HN 0.153 nan 8.240 nan 0.000 0.569 138 F N 1.135 121.027 119.950 -0.096 0.000 2.234 138 F HA 0.179 4.705 4.527 -0.001 0.000 0.299 138 F C 2.424 178.158 175.800 -0.110 0.000 1.087 138 F CA 1.802 59.640 58.000 -0.270 0.000 1.340 138 F CB -0.794 37.891 39.000 -0.525 0.000 1.031 138 F HN 0.787 nan 8.300 nan 0.000 0.500 139 G N -0.067 108.766 108.800 0.056 0.000 2.469 139 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 139 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 139 G C 1.480 176.340 174.900 -0.066 0.000 1.150 139 G CA 1.258 46.361 45.100 0.005 0.000 0.763 139 G HN 0.329 nan 8.290 nan 0.000 0.561 140 D N 0.964 121.328 120.400 -0.060 0.000 2.117 140 D HA -0.049 4.591 4.640 -0.001 0.000 0.198 140 D C 2.870 179.052 176.300 -0.196 0.000 0.982 140 D CA 1.146 55.087 54.000 -0.098 0.000 0.828 140 D CB -0.224 40.538 40.800 -0.063 0.000 0.967 140 D HN 0.338 nan 8.370 nan 0.000 0.464 141 A N 0.930 123.610 122.820 -0.235 0.000 1.902 141 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 141 A C 2.351 179.697 177.584 -0.397 0.000 1.181 141 A CA 1.998 53.821 52.037 -0.358 0.000 0.623 141 A CB -0.617 18.092 19.000 -0.485 0.000 0.818 141 A HN 0.221 nan 8.150 nan 0.000 0.443 142 S N -0.654 114.811 115.700 -0.392 0.000 2.368 142 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 142 S C 1.904 176.423 174.600 -0.135 0.000 1.030 142 S CA 1.659 59.714 58.200 -0.241 0.000 0.999 142 S CB -0.487 62.638 63.200 -0.125 0.000 0.844 142 S HN 0.289 nan 8.310 nan 0.000 0.459 143 V N 1.843 121.684 119.914 -0.121 0.000 2.343 143 V HA -0.130 3.990 4.120 -0.001 0.000 0.247 143 V C 2.273 178.317 176.094 -0.083 0.000 1.051 143 V CA 1.937 64.205 62.300 -0.053 0.000 1.036 143 V CB -0.612 31.200 31.823 -0.018 0.000 0.654 143 V HN 0.511 nan 8.190 nan 0.000 0.451 144 I N 0.358 120.734 120.570 -0.324 0.000 2.226 144 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 144 I C 2.675 178.679 176.117 -0.189 0.000 1.100 144 I CA 1.444 62.407 61.300 -0.563 0.000 1.374 144 I CB -0.641 36.899 38.000 -0.767 0.000 1.057 144 I HN 0.271 nan 8.210 nan 0.000 0.413 145 A N 1.096 123.817 122.820 -0.164 0.000 1.865 145 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 145 A C 2.300 179.892 177.584 0.012 0.000 1.191 145 A CA 1.631 53.623 52.037 -0.076 0.000 0.623 145 A CB -0.998 17.933 19.000 -0.114 0.000 0.826 145 A HN 0.385 nan 8.150 nan 0.000 0.444 146 L N -0.963 120.270 121.223 0.017 0.000 2.083 146 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 146 L C 1.453 178.383 176.870 0.100 0.000 1.083 146 L CA 1.109 55.984 54.840 0.058 0.000 0.752 146 L CB -0.292 41.797 42.059 0.050 0.000 0.899 146 L HN 0.329 nan 8.230 nan 0.000 0.433 147 E N 0.146 120.434 120.200 0.147 0.000 2.110 147 E HA 0.124 4.473 4.350 -0.001 0.000 0.300 147 E C 0.225 176.970 176.600 0.242 0.000 1.278 147 E CA 0.089 56.617 56.400 0.213 0.000 1.365 147 E CB 0.196 30.087 29.700 0.318 0.000 1.283 147 E HN 0.158 nan 8.360 nan 0.000 0.490 148 L N 1.307 122.636 121.223 0.177 0.000 1.835 148 L HA 0.176 4.516 4.340 -0.001 0.000 0.207 148 L C 0.409 177.400 176.870 0.202 0.000 1.220 148 L CA 0.569 55.525 54.840 0.192 0.000 1.307 148 L CB -0.556 41.601 42.059 0.163 0.000 2.618 148 L HN 0.366 nan 8.230 nan 0.000 0.514 149 L N 0.891 122.211 121.223 0.162 0.000 2.023 149 L HA 0.066 4.406 4.340 -0.001 0.000 0.205 149 L C 0.658 177.593 176.870 0.108 0.000 1.073 149 L CA 1.217 56.139 54.840 0.137 0.000 0.745 149 L CB -0.271 41.852 42.059 0.106 0.000 0.900 149 L HN 0.312 nan 8.230 nan 0.000 0.435 150 N N -0.365 118.393 118.700 0.098 0.000 2.994 150 N HA 0.050 4.789 4.740 -0.001 0.000 0.306 150 N C 0.705 176.267 175.510 0.087 0.000 1.348 150 N CA 0.449 53.547 53.050 0.081 0.000 1.109 150 N CB 0.725 39.252 38.487 0.067 0.000 1.415 150 N HN 0.299 nan 8.380 nan 0.000 0.529 151 S N -2.090 113.673 115.700 0.106 0.000 2.830 151 S HA 0.345 4.814 4.470 -0.001 0.000 0.249 151 S C 1.308 175.974 174.600 0.110 0.000 1.084 151 S CA 0.631 58.895 58.200 0.107 0.000 0.852 151 S CB 1.116 64.395 63.200 0.131 0.000 0.802 151 S HN 0.305 nan 8.310 nan 0.000 0.481 152 G N -0.052 108.829 108.800 0.134 0.000 2.813 152 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.194 152 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.194 152 G C -0.334 174.677 174.900 0.185 0.000 1.010 152 G CA -0.162 45.016 45.100 0.130 0.000 0.771 152 G HN 0.508 nan 8.290 nan 0.000 0.485 153 Y N 3.332 123.688 120.300 0.093 0.000 2.336 153 Y HA 0.594 5.144 4.550 -0.001 0.000 0.335 153 Y C -0.350 175.642 175.900 0.154 0.000 1.046 153 Y CA -0.939 57.231 58.100 0.117 0.000 1.198 153 Y CB 0.963 39.498 38.460 0.126 0.000 1.182 153 Y HN 0.042 nan 8.280 nan 0.000 0.502 154 E N 8.580 128.524 120.200 -0.426 0.000 2.070 154 E HA 0.123 4.472 4.350 -0.001 0.000 0.261 154 E C -1.107 175.125 176.600 -0.613 0.000 0.926 154 E CA -0.437 55.724 56.400 -0.398 0.000 0.760 154 E CB -0.002 29.558 29.700 -0.234 0.000 1.133 154 E HN 0.543 nan 8.360 nan 0.000 0.420 155 F N -0.021 119.591 119.950 -0.563 0.000 2.385 155 F HA 0.428 4.955 4.527 -0.001 0.000 0.336 155 F C 0.739 176.434 175.800 -0.176 0.000 1.100 155 F CA -0.709 57.053 58.000 -0.396 0.000 1.116 155 F CB 1.022 39.923 39.000 -0.166 0.000 1.166 155 F HN -0.022 nan 8.300 nan 0.000 0.511 156 D N 0.811 121.197 120.400 -0.024 0.000 2.144 156 D HA -0.021 4.619 4.640 -0.001 0.000 0.207 156 D C 0.245 176.594 176.300 0.082 0.000 0.970 156 D CA 1.207 55.193 54.000 -0.024 0.000 0.853 156 D CB 0.219 41.037 40.800 0.031 0.000 1.007 156 D HN 0.763 nan 8.370 nan 0.000 0.469 157 E N -0.827 119.474 120.200 0.169 0.000 2.393 157 E HA 0.591 4.940 4.350 -0.001 0.000 0.265 157 E C -0.931 175.569 176.600 -0.166 0.000 0.941 157 E CA -0.798 55.664 56.400 0.103 0.000 0.801 157 E CB 2.558 32.349 29.700 0.151 0.000 1.313 157 E HN 0.113 nan 8.360 nan 0.000 0.435 158 G N 0.035 108.574 108.800 -0.435 0.000 2.673 158 G HA2 0.473 4.432 3.960 -0.001 0.000 0.292 158 G HA3 0.473 4.432 3.960 -0.001 0.000 0.292 158 G C -1.523 173.135 174.900 -0.404 0.000 1.450 158 G CA -0.277 44.399 45.100 -0.707 0.000 0.837 158 G HN 0.465 nan 8.290 nan 0.000 0.505 159 S N -0.561 115.021 115.700 -0.196 0.000 2.546 159 S HA 0.759 5.228 4.470 -0.001 0.000 0.274 159 S C -1.138 173.457 174.600 -0.007 0.000 1.121 159 S CA -0.745 57.439 58.200 -0.026 0.000 0.887 159 S CB 1.942 65.203 63.200 0.102 0.000 1.094 159 S HN 1.115 nan 8.310 nan 0.000 0.474 160 I N 2.737 123.334 120.570 0.045 0.000 2.354 160 I HA 0.592 4.761 4.170 -0.001 0.000 0.292 160 I C -1.441 174.811 176.117 0.225 0.000 0.989 160 I CA -1.328 60.031 61.300 0.099 0.000 1.188 160 I CB 0.784 38.828 38.000 0.072 0.000 1.342 160 I HN 0.734 nan 8.210 nan 0.000 0.457 161 I N 8.638 129.319 120.570 0.185 0.000 2.406 161 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 161 I C -0.870 175.383 176.117 0.227 0.000 0.999 161 I CA -0.574 60.808 61.300 0.137 0.000 1.124 161 I CB 1.285 39.306 38.000 0.034 0.000 1.289 161 I HN 0.503 nan 8.210 nan 0.000 0.441 162 F N 3.549 123.488 119.950 -0.019 0.000 2.741 162 F HA 0.523 5.049 4.527 -0.001 0.000 0.313 162 F C -1.386 174.401 175.800 -0.022 0.000 1.153 162 F CA -1.236 56.740 58.000 -0.040 0.000 0.931 162 F CB 0.997 39.947 39.000 -0.084 0.000 1.335 162 F HN 0.155 nan 8.300 nan 0.000 0.460 163 N N 2.128 120.877 118.700 0.083 0.000 2.420 163 N HA 0.227 4.966 4.740 -0.001 0.000 0.249 163 N C -0.933 174.647 175.510 0.117 0.000 1.033 163 N CA -0.386 52.678 53.050 0.024 0.000 0.944 163 N CB 1.500 39.940 38.487 -0.078 0.000 1.113 163 N HN 0.591 nan 8.380 nan 0.000 0.502 164 R N 2.621 123.135 120.500 0.024 0.000 2.298 164 R HA 0.150 4.489 4.340 -0.001 0.000 0.310 164 R C -0.345 176.077 176.300 0.204 0.000 1.068 164 R CA -0.483 55.696 56.100 0.132 0.000 0.957 164 R CB 0.340 30.665 30.300 0.041 0.000 1.003 164 R HN 0.303 nan 8.270 nan 0.000 0.454 165 F N 4.051 124.055 119.950 0.091 0.000 2.518 165 F HA 0.093 4.620 4.527 -0.001 0.000 0.359 165 F C 0.805 176.667 175.800 0.105 0.000 1.118 165 F CA 0.533 58.597 58.000 0.106 0.000 1.287 165 F CB 0.704 39.761 39.000 0.095 0.000 1.132 165 F HN 0.597 nan 8.300 nan 0.000 0.587 166 R N 1.413 121.460 120.500 -0.756 0.000 2.622 166 R HA 0.197 4.536 4.340 -0.001 0.000 0.180 166 R C -0.404 175.435 176.300 -0.768 0.000 0.813 166 R CA 0.710 56.481 56.100 -0.549 0.000 1.049 166 R CB 0.401 30.543 30.300 -0.262 0.000 1.438 166 R HN 0.707 nan 8.270 nan 0.000 0.636 167 S N -0.998 114.126 115.700 -0.961 0.000 2.672 167 S HA 0.111 4.580 4.470 -0.001 0.000 0.271 167 S C 1.070 175.492 174.600 -0.297 0.000 1.171 167 S CA -0.304 57.570 58.200 -0.543 0.000 0.817 167 S CB 1.037 64.110 63.200 -0.213 0.000 1.150 167 S HN -0.076 nan 8.310 nan 0.000 0.478 168 V N -0.160 119.768 119.914 0.025 0.000 2.453 168 V HA -0.132 3.987 4.120 -0.001 0.000 0.252 168 V C 1.763 177.830 176.094 -0.044 0.000 1.068 168 V CA 2.219 64.504 62.300 -0.025 0.000 1.070 168 V CB -1.598 30.188 31.823 -0.061 0.000 0.664 168 V HN 0.940 nan 8.190 nan 0.000 0.461 169 I N -0.487 120.058 120.570 -0.041 0.000 4.139 169 I HA 0.418 4.588 4.170 -0.001 0.000 0.335 169 I C 0.726 176.823 176.117 -0.034 0.000 1.327 169 I CA 0.324 61.608 61.300 -0.026 0.000 1.112 169 I CB -0.076 37.900 38.000 -0.040 0.000 1.058 169 I HN 0.349 nan 8.210 nan 0.000 0.396 170 S N 0.877 116.533 115.700 -0.074 0.000 2.542 170 S HA 0.842 5.311 4.470 -0.001 0.000 0.293 170 S C -0.869 173.686 174.600 -0.074 0.000 1.089 170 S CA -0.517 57.593 58.200 -0.150 0.000 0.961 170 S CB 1.813 64.903 63.200 -0.183 0.000 1.062 170 S HN 0.369 nan 8.310 nan 0.000 0.483 171 Y N -0.868 119.367 120.300 -0.109 0.000 2.609 171 Y HA 0.759 5.308 4.550 -0.001 0.000 0.336 171 Y C -1.186 174.667 175.900 -0.078 0.000 1.129 171 Y CA -1.136 56.914 58.100 -0.083 0.000 1.040 171 Y CB 1.255 39.708 38.460 -0.010 0.000 1.310 171 Y HN 0.708 nan 8.280 nan 0.000 0.460 172 K N 1.622 122.064 120.400 0.071 0.000 2.345 172 K HA 0.431 4.750 4.320 -0.001 0.000 0.255 172 K C -1.258 175.337 176.600 -0.009 0.000 0.934 172 K CA -0.567 55.706 56.287 -0.024 0.000 0.801 172 K CB 2.110 34.572 32.500 -0.064 0.000 1.137 172 K HN 0.971 nan 8.250 nan 0.000 0.424 173 T N 3.811 118.353 114.554 -0.021 0.000 2.752 173 T HA 0.186 4.536 4.350 -0.001 0.000 0.295 173 T C -0.146 174.446 174.700 -0.180 0.000 0.923 173 T CA -0.008 62.042 62.100 -0.082 0.000 1.112 173 T CB 0.553 69.408 68.868 -0.021 0.000 0.884 173 T HN 0.407 nan 8.240 nan 0.000 0.525 174 E N 1.913 121.890 120.200 -0.370 0.000 2.339 174 E HA 0.469 4.818 4.350 -0.001 0.000 0.262 174 E C -0.579 175.802 176.600 -0.365 0.000 0.934 174 E CA -0.824 55.345 56.400 -0.384 0.000 0.802 174 E CB 2.231 31.630 29.700 -0.501 0.000 1.275 174 E HN 0.564 nan 8.360 nan 0.000 0.427 175 E N 1.446 121.546 120.200 -0.168 0.000 2.256 175 E HA 0.239 4.588 4.350 -0.001 0.000 0.268 175 E C -1.291 175.349 176.600 0.068 0.000 0.877 175 E CA -0.749 55.632 56.400 -0.031 0.000 0.757 175 E CB 1.050 30.742 29.700 -0.014 0.000 1.183 175 E HN 0.103 nan 8.360 nan 0.000 0.418 176 K N 4.276 124.786 120.400 0.182 0.000 2.207 176 K HA 0.489 4.808 4.320 -0.001 0.000 0.255 176 K C -2.565 174.075 176.600 0.066 0.000 0.941 176 K CA -2.196 54.202 56.287 0.186 0.000 0.825 176 K CB 1.860 34.558 32.500 0.331 0.000 1.119 176 K HN 0.431 nan 8.250 nan 0.000 0.430 177 P HA 0.407 nan 4.420 nan 0.000 0.282 177 P C -0.607 176.538 177.300 -0.258 0.000 1.249 177 P CA -0.584 62.347 63.100 -0.282 0.000 0.806 177 P CB 0.715 32.046 31.700 -0.615 0.000 0.984 178 I N 2.302 122.683 120.570 -0.315 0.000 2.464 178 I HA 0.246 4.415 4.170 -0.001 0.000 0.277 178 I C 0.316 176.376 176.117 -0.096 0.000 1.040 178 I CA -0.306 60.941 61.300 -0.089 0.000 1.153 178 I CB 0.411 38.420 38.000 0.015 0.000 1.274 178 I HN 0.111 nan 8.210 nan 0.000 0.469 179 F N 2.375 122.375 119.950 0.084 0.000 2.695 179 F HA 0.057 4.584 4.527 0.000 0.000 0.301 179 F C 2.270 178.131 175.800 0.101 0.000 1.182 179 F CA 0.234 58.236 58.000 0.003 0.000 1.412 179 F CB -0.337 38.502 39.000 -0.269 0.000 1.056 179 F HN 0.492 nan 8.300 nan 0.000 0.522 180 S N 0.443 116.331 115.700 0.314 0.000 2.488 180 S HA -0.187 4.282 4.470 -0.001 0.000 0.246 180 S C 1.078 175.654 174.600 -0.039 0.000 0.992 180 S CA 0.073 58.397 58.200 0.206 0.000 0.963 180 S CB -0.571 62.817 63.200 0.313 0.000 0.754 180 S HN 0.299 nan 8.310 nan 0.000 0.519 181 L N 2.535 123.658 121.223 -0.167 0.000 2.737 181 L HA -0.009 4.331 4.340 -0.001 0.000 0.275 181 L C 0.802 177.628 176.870 -0.072 0.000 1.179 181 L CA 0.494 55.199 54.840 -0.226 0.000 0.970 181 L CB 0.179 42.143 42.059 -0.159 0.000 1.268 181 L HN -0.017 nan 8.230 nan 0.000 0.485 182 D N 1.926 122.277 120.400 -0.083 0.000 2.392 182 D HA -0.082 4.558 4.640 -0.001 0.000 0.228 182 D C 1.299 177.587 176.300 -0.020 0.000 1.003 182 D CA 1.111 55.098 54.000 -0.020 0.000 0.917 182 D CB 0.411 41.199 40.800 -0.019 0.000 0.890 182 D HN 0.807 nan 8.370 nan 0.000 0.532 183 T N -0.317 114.213 114.554 -0.039 0.000 3.031 183 T HA 0.052 4.402 4.350 -0.001 0.000 0.254 183 T C 1.732 176.419 174.700 -0.022 0.000 1.060 183 T CA -0.165 61.916 62.100 -0.031 0.000 1.135 183 T CB 0.555 69.397 68.868 -0.042 0.000 0.896 183 T HN 0.114 nan 8.240 nan 0.000 0.472 184 I N 1.789 122.349 120.570 -0.017 0.000 3.251 184 I HA 0.103 4.272 4.170 -0.001 0.000 0.277 184 I C 1.722 177.819 176.117 -0.033 0.000 1.268 184 I CA 0.571 61.855 61.300 -0.026 0.000 1.449 184 I CB -0.651 37.344 38.000 -0.008 0.000 1.083 184 I HN 0.115 nan 8.210 nan 0.000 0.464 185 S N 0.803 116.507 115.700 0.006 0.000 2.547 185 S HA -0.023 4.447 4.470 -0.001 0.000 0.235 185 S C 0.918 175.513 174.600 -0.007 0.000 0.980 185 S CA 0.412 58.622 58.200 0.016 0.000 0.941 185 S CB -0.234 62.994 63.200 0.046 0.000 0.763 185 S HN 0.569 nan 8.310 nan 0.000 0.532 186 S N 0.616 116.309 115.700 -0.012 0.000 2.406 186 S HA 0.851 5.321 4.470 -0.001 0.000 0.224 186 S C -0.182 174.408 174.600 -0.018 0.000 1.426 186 S CA -0.541 57.654 58.200 -0.008 0.000 1.179 186 S CB 1.321 64.519 63.200 -0.004 0.000 1.042 186 S HN 0.309 nan 8.310 nan 0.000 0.479 187 A N 2.493 125.299 122.820 -0.023 0.000 3.955 187 A HA 0.791 5.110 4.320 -0.001 0.000 0.175 187 A C 0.932 178.503 177.584 -0.022 0.000 0.682 187 A CA -0.082 51.935 52.037 -0.034 0.000 0.834 187 A CB -0.321 18.638 19.000 -0.068 0.000 1.657 187 A HN 0.551 nan 8.150 nan 0.000 0.820 188 E N -0.215 119.965 120.200 -0.033 0.000 2.042 188 E HA -0.031 4.318 4.350 -0.001 0.000 0.189 188 E C 1.922 178.520 176.600 -0.003 0.000 0.974 188 E CA 2.030 58.418 56.400 -0.019 0.000 0.806 188 E CB -0.048 29.635 29.700 -0.028 0.000 0.769 188 E HN 0.446 nan 8.360 nan 0.000 0.451 189 S N -1.214 114.482 115.700 -0.006 0.000 2.486 189 S HA 0.103 4.572 4.470 -0.001 0.000 0.220 189 S C 1.370 176.023 174.600 0.088 0.000 1.011 189 S CA 0.110 58.327 58.200 0.029 0.000 0.921 189 S CB -0.084 63.125 63.200 0.015 0.000 0.785 189 S HN 0.253 nan 8.310 nan 0.000 0.517 190 M N 1.305 120.945 119.600 0.068 0.000 2.581 190 M HA 0.321 4.800 4.480 -0.001 0.000 0.224 190 M C 1.579 177.972 176.300 0.156 0.000 1.171 190 M CA 0.088 55.470 55.300 0.137 0.000 0.993 190 M CB -0.268 32.340 32.600 0.014 0.000 1.685 190 M HN 0.235 nan 8.290 nan 0.000 0.479 191 S N 0.105 115.862 115.700 0.094 0.000 2.423 191 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 191 S C 1.681 176.304 174.600 0.038 0.000 1.014 191 S CA 1.250 59.481 58.200 0.052 0.000 0.965 191 S CB -0.452 62.761 63.200 0.022 0.000 0.785 191 S HN 0.703 nan 8.310 nan 0.000 0.495 192 I N -2.096 118.496 120.570 0.036 0.000 2.761 192 I HA 0.106 4.276 4.170 -0.001 0.000 0.261 192 I C 0.096 176.097 176.117 -0.193 0.000 1.198 192 I CA 0.539 61.781 61.300 -0.098 0.000 1.482 192 I CB -0.558 37.336 38.000 -0.177 0.000 1.100 192 I HN 0.115 nan 8.210 nan 0.000 0.445 193 Y N 2.278 122.552 120.300 -0.042 0.000 2.767 193 Y HA 0.395 4.944 4.550 -0.001 0.000 0.354 193 Y C -0.468 175.398 175.900 -0.056 0.000 1.292 193 Y CA -0.670 57.393 58.100 -0.061 0.000 1.749 193 Y CB -0.400 38.009 38.460 -0.085 0.000 1.841 193 Y HN 0.116 nan 8.280 nan 0.000 0.454 194 D N 0.454 120.874 120.400 0.033 0.000 2.400 194 D HA 0.198 4.837 4.640 -0.001 0.000 0.272 194 D C -0.180 176.117 176.300 -0.004 0.000 1.220 194 D CA -0.020 53.991 54.000 0.018 0.000 0.897 194 D CB 0.413 41.220 40.800 0.012 0.000 1.134 194 D HN 0.369 nan 8.370 nan 0.000 0.507 195 D N 1.247 121.646 120.400 -0.001 0.000 2.310 195 D HA 0.094 4.733 4.640 -0.001 0.000 0.470 195 D C -0.424 175.873 176.300 -0.004 0.000 1.038 195 D CA -0.076 53.920 54.000 -0.007 0.000 1.012 195 D CB 0.273 41.063 40.800 -0.016 0.000 1.458 195 D HN 0.262 nan 8.370 nan 0.000 0.457 196 I N 2.307 122.877 120.570 -0.000 0.000 2.533 196 I HA 0.136 4.305 4.170 -0.001 0.000 0.284 196 I C 0.733 176.850 176.117 0.001 0.000 1.109 196 I CA 0.025 61.324 61.300 -0.002 0.000 1.412 196 I CB 0.483 38.476 38.000 -0.011 0.000 1.396 196 I HN -0.024 nan 8.210 nan 0.000 0.543 197 D N 4.481 124.883 120.400 0.003 0.000 2.357 197 D HA 0.150 4.789 4.640 -0.001 0.000 0.242 197 D C 1.000 177.306 176.300 0.010 0.000 1.153 197 D CA 0.078 54.081 54.000 0.006 0.000 0.918 197 D CB 1.465 42.268 40.800 0.006 0.000 1.181 197 D HN 0.659 nan 8.370 nan 0.000 0.435 198 A N 2.545 125.371 122.820 0.010 0.000 2.024 198 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 198 A C 1.480 179.077 177.584 0.023 0.000 1.164 198 A CA 1.466 53.512 52.037 0.014 0.000 0.643 198 A CB -0.176 18.830 19.000 0.010 0.000 0.806 198 A HN 0.543 nan 8.150 nan 0.000 0.451 199 D N -0.226 120.187 120.400 0.021 0.000 2.097 199 D HA -0.146 4.494 4.640 -0.001 0.000 0.195 199 D C 2.076 178.400 176.300 0.039 0.000 0.989 199 D CA 1.719 55.735 54.000 0.027 0.000 0.827 199 D CB -0.904 39.908 40.800 0.021 0.000 0.966 199 D HN 0.390 nan 8.370 nan 0.000 0.456 200 V N 0.589 120.526 119.914 0.038 0.000 2.488 200 V HA -0.084 4.035 4.120 -0.001 0.000 0.246 200 V C 2.371 178.517 176.094 0.086 0.000 1.046 200 V CA 0.808 63.140 62.300 0.054 0.000 1.053 200 V CB -0.438 31.408 31.823 0.037 0.000 0.679 200 V HN 0.098 nan 8.190 nan 0.000 0.458 201 L N 0.175 121.433 121.223 0.059 0.000 2.079 201 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 201 L C 2.912 179.859 176.870 0.129 0.000 1.081 201 L CA 2.358 57.242 54.840 0.073 0.000 0.752 201 L CB -0.496 41.580 42.059 0.027 0.000 0.896 201 L HN 0.372 nan 8.230 nan 0.000 0.433 202 R N -0.057 120.498 120.500 0.092 0.000 2.073 202 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 202 R C 2.062 178.431 176.300 0.115 0.000 1.134 202 R CA 1.819 57.972 56.100 0.089 0.000 0.952 202 R CB -0.096 30.239 30.300 0.057 0.000 0.850 202 R HN 0.413 nan 8.270 nan 0.000 0.433 203 N N -0.115 118.654 118.700 0.115 0.000 2.120 203 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 203 N C 1.456 177.064 175.510 0.164 0.000 1.024 203 N CA 1.236 54.357 53.050 0.118 0.000 0.852 203 N CB -0.614 37.923 38.487 0.084 0.000 1.003 203 N HN 0.313 nan 8.380 nan 0.000 0.424 204 Y N 2.001 122.339 120.300 0.063 0.000 2.114 204 Y HA -0.218 4.331 4.550 -0.001 0.000 0.284 204 Y C 2.715 178.679 175.900 0.107 0.000 1.143 204 Y CA 1.852 59.999 58.100 0.077 0.000 1.135 204 Y CB -0.301 38.179 38.460 0.033 0.000 0.980 204 Y HN 0.067 nan 8.280 nan 0.000 0.499 205 Q N 0.875 120.842 119.800 0.279 0.000 2.077 205 Q HA -0.275 4.064 4.340 -0.001 0.000 0.206 205 Q C 1.890 177.957 176.000 0.111 0.000 0.989 205 Q CA 2.422 58.341 55.803 0.194 0.000 0.853 205 Q CB -0.308 28.534 28.738 0.174 0.000 0.907 205 Q HN 0.703 nan 8.270 nan 0.000 0.418 206 E N -0.717 119.553 120.200 0.116 0.000 2.031 206 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 206 E C 1.948 178.608 176.600 0.101 0.000 0.994 206 E CA 1.396 57.859 56.400 0.106 0.000 0.800 206 E CB -0.352 29.417 29.700 0.115 0.000 0.752 206 E HN 0.385 nan 8.360 nan 0.000 0.447 207 Y N 1.569 121.861 120.300 -0.013 0.000 2.128 207 Y HA -0.274 4.275 4.550 -0.001 0.000 0.284 207 Y C 2.714 178.591 175.900 -0.037 0.000 1.154 207 Y CA 1.809 59.906 58.100 -0.005 0.000 1.149 207 Y CB -0.400 38.029 38.460 -0.052 0.000 0.976 207 Y HN 0.047 nan 8.280 nan 0.000 0.505 208 S N -0.512 115.109 115.700 -0.130 0.000 2.419 208 S HA -0.182 4.288 4.470 -0.001 0.000 0.233 208 S C 2.001 176.541 174.600 -0.099 0.000 1.016 208 S CA 1.207 59.289 58.200 -0.197 0.000 0.974 208 S CB -0.871 62.167 63.200 -0.270 0.000 0.786 208 S HN 0.444 nan 8.310 nan 0.000 0.492 209 L N 1.851 123.050 121.223 -0.039 0.000 2.093 209 L HA 0.252 4.591 4.340 -0.001 0.000 0.208 209 L C 2.633 179.446 176.870 -0.095 0.000 1.085 209 L CA 1.687 56.521 54.840 -0.011 0.000 0.755 209 L CB -1.253 40.838 42.059 0.055 0.000 0.904 209 L HN 0.358 nan 8.230 nan 0.000 0.435 210 A N -0.406 122.311 122.820 -0.171 0.000 1.898 210 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 210 A C 2.062 179.462 177.584 -0.307 0.000 1.181 210 A CA 1.637 53.467 52.037 -0.345 0.000 0.620 210 A CB -0.751 17.962 19.000 -0.477 0.000 0.819 210 A HN 0.575 nan 8.150 nan 0.000 0.442 211 N N -0.120 118.490 118.700 -0.151 0.000 2.069 211 N HA -0.150 4.589 4.740 -0.001 0.000 0.191 211 N C 1.532 177.113 175.510 0.118 0.000 1.031 211 N CA 1.609 54.718 53.050 0.099 0.000 0.852 211 N CB -0.498 37.955 38.487 -0.056 0.000 1.018 211 N HN 0.488 nan 8.380 nan 0.000 0.423 212 I N 0.535 121.111 120.570 0.011 0.000 2.315 212 I HA -0.093 4.076 4.170 -0.001 0.000 0.248 212 I C 1.929 178.032 176.117 -0.024 0.000 1.117 212 I CA 0.556 61.878 61.300 0.037 0.000 1.404 212 I CB -0.189 37.832 38.000 0.034 0.000 1.071 212 I HN 0.022 nan 8.210 nan 0.000 0.419 213 I N -0.709 119.809 120.570 -0.087 0.000 2.286 213 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 213 I C 2.347 178.367 176.117 -0.162 0.000 1.104 213 I CA 1.489 62.689 61.300 -0.167 0.000 1.397 213 I CB -0.634 37.246 38.000 -0.200 0.000 1.072 213 I HN 0.374 nan 8.210 nan 0.000 0.417 214 Y N 0.224 120.396 120.300 -0.214 0.000 2.128 214 Y HA -0.369 4.181 4.550 -0.001 0.000 0.284 214 Y C 2.438 178.312 175.900 -0.044 0.000 1.154 214 Y CA 2.345 60.365 58.100 -0.134 0.000 1.149 214 Y CB -1.033 37.418 38.460 -0.015 0.000 0.976 214 Y HN 0.415 nan 8.280 nan 0.000 0.505 215 Y N 0.924 121.120 120.300 -0.174 0.000 2.165 215 Y HA -0.261 4.289 4.550 -0.001 0.000 0.286 215 Y C 2.827 178.434 175.900 -0.489 0.000 1.155 215 Y CA 2.009 59.948 58.100 -0.268 0.000 1.164 215 Y CB -1.001 37.387 38.460 -0.121 0.000 0.978 215 Y HN 0.293 nan 8.280 nan 0.000 0.513 216 S N -0.562 114.665 115.700 -0.789 0.000 2.383 216 S HA -0.163 4.306 4.470 -0.001 0.000 0.227 216 S C 1.943 176.149 174.600 -0.657 0.000 1.026 216 S CA 1.292 58.759 58.200 -1.221 0.000 0.981 216 S CB -0.953 61.614 63.200 -1.054 0.000 0.818 216 S HN 0.319 nan 8.310 nan 0.000 0.472 217 L N 1.672 122.614 121.223 -0.469 0.000 2.046 217 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 217 L C 2.680 179.344 176.870 -0.344 0.000 1.077 217 L CA 1.647 56.284 54.840 -0.337 0.000 0.747 217 L CB -0.677 41.212 42.059 -0.284 0.000 0.896 217 L HN 0.226 nan 8.230 nan 0.000 0.432 218 K N -0.603 119.512 120.400 -0.475 0.000 2.103 218 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 218 K C 2.004 178.436 176.600 -0.280 0.000 1.052 218 K CA 0.726 56.777 56.287 -0.395 0.000 0.945 218 K CB -0.073 32.128 32.500 -0.498 0.000 0.722 218 K HN 0.350 nan 8.250 nan 0.000 0.443 219 E N 0.552 120.555 120.200 -0.328 0.000 2.047 219 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 219 E C 2.050 178.619 176.600 -0.051 0.000 0.987 219 E CA 0.798 57.104 56.400 -0.155 0.000 0.799 219 E CB -0.248 29.353 29.700 -0.164 0.000 0.752 219 E HN 0.120 nan 8.360 nan 0.000 0.449 220 S N 0.273 115.926 115.700 -0.078 0.000 2.359 220 S HA -0.160 4.309 4.470 -0.001 0.000 0.224 220 S C 2.080 176.628 174.600 -0.086 0.000 1.035 220 S CA 2.058 60.233 58.200 -0.042 0.000 1.018 220 S CB -0.300 62.873 63.200 -0.046 0.000 0.876 220 S HN 0.240 nan 8.310 nan 0.000 0.448 221 T N 1.352 115.839 114.554 -0.113 0.000 2.746 221 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 221 T C 1.945 176.580 174.700 -0.108 0.000 1.039 221 T CA 1.899 63.936 62.100 -0.105 0.000 1.142 221 T CB -1.013 67.787 68.868 -0.115 0.000 0.866 221 T HN 0.554 nan 8.240 nan 0.000 0.444 222 T N 2.094 116.557 114.554 -0.151 0.000 2.708 222 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 222 T C 2.446 177.062 174.700 -0.141 0.000 1.037 222 T CA 1.465 63.417 62.100 -0.248 0.000 1.146 222 T CB -0.485 68.076 68.868 -0.512 0.000 0.865 222 T HN 0.334 nan 8.240 nan 0.000 0.435 223 S N 0.971 116.672 115.700 0.002 0.000 2.368 223 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 223 S C 2.062 176.584 174.600 -0.129 0.000 1.030 223 S CA 0.960 59.199 58.200 0.065 0.000 0.999 223 S CB -0.302 62.870 63.200 -0.047 0.000 0.844 223 S HN 0.505 nan 8.310 nan 0.000 0.459 224 E N 0.850 120.959 120.200 -0.152 0.000 2.072 224 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 224 E C 2.053 178.596 176.600 -0.094 0.000 0.985 224 E CA 0.850 57.152 56.400 -0.163 0.000 0.801 224 E CB -0.031 29.592 29.700 -0.129 0.000 0.750 224 E HN 0.414 nan 8.360 nan 0.000 0.452 225 Q N 0.299 120.071 119.800 -0.047 0.000 2.079 225 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 225 Q C 2.425 178.411 176.000 -0.023 0.000 0.974 225 Q CA 1.632 57.436 55.803 0.000 0.000 0.840 225 Q CB -0.397 28.376 28.738 0.058 0.000 0.898 225 Q HN 0.318 nan 8.270 nan 0.000 0.430 226 S N 1.011 116.663 115.700 -0.081 0.000 2.359 226 S HA -0.111 4.359 4.470 -0.001 0.000 0.224 226 S C 2.174 176.698 174.600 -0.127 0.000 1.035 226 S CA 1.232 59.267 58.200 -0.275 0.000 1.018 226 S CB -0.446 62.585 63.200 -0.281 0.000 0.876 226 S HN 0.371 nan 8.310 nan 0.000 0.448 227 A N 1.901 124.679 122.820 -0.069 0.000 1.969 227 A HA 0.033 4.352 4.320 -0.001 0.000 0.218 227 A C 2.356 179.912 177.584 -0.045 0.000 1.169 227 A CA 1.268 53.279 52.037 -0.043 0.000 0.635 227 A CB -0.561 18.381 19.000 -0.096 0.000 0.810 227 A HN 0.526 nan 8.150 nan 0.000 0.445 228 R N -1.371 119.097 120.500 -0.052 0.000 2.075 228 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 228 R C 2.321 178.608 176.300 -0.021 0.000 1.126 228 R CA 1.569 57.652 56.100 -0.029 0.000 0.963 228 R CB -0.349 29.940 30.300 -0.019 0.000 0.858 228 R HN 0.672 nan 8.270 nan 0.000 0.435 229 M N 0.129 119.709 119.600 -0.032 0.000 2.065 229 M HA -0.213 4.266 4.480 -0.001 0.000 0.259 229 M C 1.623 177.907 176.300 -0.027 0.000 1.069 229 M CA 2.021 57.304 55.300 -0.029 0.000 1.110 229 M CB -0.138 32.428 32.600 -0.056 0.000 1.328 229 M HN 0.114 nan 8.290 nan 0.000 0.405 230 T N 0.866 115.398 114.554 -0.037 0.000 2.708 230 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 230 T C 1.785 176.480 174.700 -0.009 0.000 1.037 230 T CA 1.612 63.698 62.100 -0.022 0.000 1.146 230 T CB -0.575 68.283 68.868 -0.017 0.000 0.865 230 T HN 0.607 nan 8.240 nan 0.000 0.435 231 A N 1.643 124.459 122.820 -0.006 0.000 1.902 231 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 231 A C 2.316 179.900 177.584 0.000 0.000 1.181 231 A CA 1.370 53.407 52.037 0.000 0.000 0.623 231 A CB -0.541 18.460 19.000 0.002 0.000 0.818 231 A HN 0.310 nan 8.150 nan 0.000 0.443 232 M N -0.647 118.952 119.600 -0.002 0.000 2.200 232 M HA -0.086 4.393 4.480 -0.001 0.000 0.265 232 M C 1.719 178.018 176.300 -0.000 0.000 1.066 232 M CA 1.543 56.843 55.300 0.000 0.000 1.127 232 M CB -1.289 31.311 32.600 0.001 0.000 1.379 232 M HN 0.457 nan 8.290 nan 0.000 0.420 233 D N 0.575 120.973 120.400 -0.002 0.000 2.117 233 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 233 D C 1.527 177.826 176.300 -0.001 0.000 0.987 233 D CA 1.401 55.400 54.000 -0.002 0.000 0.829 233 D CB -0.131 40.666 40.800 -0.005 0.000 0.961 233 D HN 0.454 nan 8.370 nan 0.000 0.460 234 N N -0.348 118.352 118.700 -0.001 0.000 2.142 234 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 234 N C 1.808 177.319 175.510 0.001 0.000 1.023 234 N CA 1.034 54.084 53.050 -0.000 0.000 0.852 234 N CB -0.088 38.400 38.487 0.001 0.000 0.998 234 N HN 0.143 nan 8.380 nan 0.000 0.424 235 A N 0.972 123.792 122.820 0.001 0.000 1.908 235 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 235 A C 2.304 179.888 177.584 0.000 0.000 1.181 235 A CA 2.068 54.106 52.037 0.002 0.000 0.627 235 A CB -0.807 18.195 19.000 0.002 0.000 0.818 235 A HN 0.435 nan 8.150 nan 0.000 0.445 236 S N -0.547 115.152 115.700 -0.000 0.000 2.436 236 S HA -0.051 4.419 4.470 -0.001 0.000 0.228 236 S C 1.794 176.393 174.600 -0.001 0.000 1.014 236 S CA 1.141 59.341 58.200 -0.001 0.000 0.950 236 S CB -0.223 62.977 63.200 -0.001 0.000 0.784 236 S HN 0.595 nan 8.310 nan 0.000 0.504 237 K N 1.425 121.825 120.400 -0.000 0.000 2.062 237 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 237 K C 1.859 178.460 176.600 0.000 0.000 1.051 237 K CA 1.182 57.469 56.287 0.000 0.000 0.941 237 K CB -0.254 32.246 32.500 0.000 0.000 0.719 237 K HN 0.303 nan 8.250 nan 0.000 0.440 238 N N 1.142 119.842 118.700 0.000 0.000 2.120 238 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 238 N C 1.734 177.244 175.510 0.000 0.000 1.024 238 N CA 1.322 54.372 53.050 0.001 0.000 0.852 238 N CB -0.280 38.208 38.487 0.002 0.000 1.003 238 N HN 0.167 nan 8.380 nan 0.000 0.424 239 A N 0.563 123.383 122.820 -0.001 0.000 1.902 239 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 239 A C 2.505 180.087 177.584 -0.004 0.000 1.181 239 A CA 1.650 53.685 52.037 -0.003 0.000 0.623 239 A CB -0.694 18.303 19.000 -0.005 0.000 0.818 239 A HN 0.250 nan 8.150 nan 0.000 0.443 240 S N -0.796 114.902 115.700 -0.003 0.000 2.382 240 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 240 S C 1.946 176.545 174.600 -0.001 0.000 1.027 240 S CA 1.439 59.637 58.200 -0.003 0.000 0.991 240 S CB -0.233 62.966 63.200 -0.002 0.000 0.823 240 S HN 0.753 nan 8.310 nan 0.000 0.469 241 E N 0.770 120.971 120.200 0.001 0.000 2.047 241 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 241 E C 2.039 178.642 176.600 0.004 0.000 0.987 241 E CA 0.978 57.380 56.400 0.003 0.000 0.799 241 E CB -0.128 29.574 29.700 0.003 0.000 0.752 241 E HN 0.450 nan 8.360 nan 0.000 0.449 242 M N 0.241 119.843 119.600 0.003 0.000 2.117 242 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 242 M C 2.272 178.574 176.300 0.004 0.000 1.065 242 M CA 1.336 56.638 55.300 0.004 0.000 1.114 242 M CB -0.189 32.413 32.600 0.002 0.000 1.361 242 M HN 0.194 nan 8.290 nan 0.000 0.408 243 I N 0.291 120.859 120.570 -0.002 0.000 2.163 243 I HA -0.357 3.812 4.170 -0.001 0.000 0.243 243 I C 1.899 178.016 176.117 0.001 0.000 1.085 243 I CA 1.327 62.622 61.300 -0.008 0.000 1.347 243 I CB -0.545 37.446 38.000 -0.015 0.000 1.044 243 I HN 0.285 nan 8.210 nan 0.000 0.408 244 D N 0.630 121.033 120.400 0.005 0.000 2.104 244 D HA -0.236 4.403 4.640 -0.001 0.000 0.194 244 D C 2.068 178.381 176.300 0.021 0.000 0.994 244 D CA 1.355 55.362 54.000 0.012 0.000 0.830 244 D CB -0.242 40.564 40.800 0.010 0.000 0.959 244 D HN 0.340 nan 8.370 nan 0.000 0.452 245 K N 0.477 120.889 120.400 0.020 0.000 2.057 245 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 245 K C 2.299 178.921 176.600 0.037 0.000 1.050 245 K CA 0.611 56.913 56.287 0.025 0.000 0.935 245 K CB -0.189 32.322 32.500 0.019 0.000 0.715 245 K HN 0.043 nan 8.250 nan 0.000 0.439 246 L N 0.765 122.010 121.223 0.036 0.000 2.093 246 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 246 L C 2.285 179.211 176.870 0.094 0.000 1.085 246 L CA 1.465 56.338 54.840 0.054 0.000 0.755 246 L CB -0.356 41.721 42.059 0.031 0.000 0.904 246 L HN 0.289 nan 8.230 nan 0.000 0.435 247 T N 0.012 114.609 114.554 0.071 0.000 2.788 247 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 247 T C 1.892 176.688 174.700 0.161 0.000 1.044 247 T CA 1.183 63.350 62.100 0.112 0.000 1.139 247 T CB -0.189 68.710 68.868 0.052 0.000 0.867 247 T HN 0.203 nan 8.240 nan 0.000 0.454 248 L N 0.609 121.890 121.223 0.097 0.000 2.027 248 L HA -0.097 4.242 4.340 -0.001 0.000 0.206 248 L C 2.955 179.867 176.870 0.071 0.000 1.074 248 L CA 1.233 56.117 54.840 0.073 0.000 0.745 248 L CB -1.165 40.921 42.059 0.044 0.000 0.898 248 L HN 0.248 nan 8.230 nan 0.000 0.433 249 T N -0.077 114.524 114.554 0.077 0.000 2.746 249 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 249 T C 1.609 176.356 174.700 0.078 0.000 1.039 249 T CA 1.565 63.703 62.100 0.063 0.000 1.142 249 T CB -0.438 68.469 68.868 0.065 0.000 0.866 249 T HN 0.250 nan 8.240 nan 0.000 0.444 250 F N 2.813 122.763 119.950 0.001 0.000 2.069 250 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 250 F C 2.158 177.958 175.800 0.000 0.000 1.113 250 F CA 1.394 59.395 58.000 0.001 0.000 1.214 250 F CB -0.281 38.719 39.000 0.001 0.000 0.978 250 F HN 0.047 nan 8.300 nan 0.000 0.474 251 N N 0.550 119.222 118.700 -0.047 0.000 2.142 251 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 251 N C 1.915 177.331 175.510 -0.156 0.000 1.023 251 N CA 1.296 54.262 53.050 -0.140 0.000 0.852 251 N CB -0.460 38.048 38.487 0.036 0.000 0.998 251 N HN 0.356 nan 8.380 nan 0.000 0.424 252 R N 0.188 120.637 120.500 -0.086 0.000 2.094 252 R HA -0.068 4.271 4.340 -0.001 0.000 0.239 252 R C 2.146 178.379 176.300 -0.110 0.000 1.137 252 R CA 1.956 58.012 56.100 -0.073 0.000 0.943 252 R CB -0.644 29.635 30.300 -0.036 0.000 0.850 252 R HN 0.231 nan 8.270 nan 0.000 0.433 253 T N 0.534 115.005 114.554 -0.138 0.000 2.746 253 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 253 T C 1.736 176.311 174.700 -0.209 0.000 1.039 253 T CA 1.326 63.339 62.100 -0.145 0.000 1.142 253 T CB -0.232 68.566 68.868 -0.116 0.000 0.866 253 T HN 0.311 nan 8.240 nan 0.000 0.444 254 R N 1.120 121.399 120.500 -0.368 0.000 2.094 254 R HA -0.179 4.160 4.340 -0.001 0.000 0.239 254 R C 2.435 178.616 176.300 -0.198 0.000 1.137 254 R CA 1.813 57.685 56.100 -0.379 0.000 0.943 254 R CB -0.261 29.672 30.300 -0.611 0.000 0.850 254 R HN 0.505 nan 8.270 nan 0.000 0.433 255 Q N -0.354 119.350 119.800 -0.160 0.000 2.050 255 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 255 Q C 2.197 178.152 176.000 -0.075 0.000 0.980 255 Q CA 1.644 57.389 55.803 -0.095 0.000 0.840 255 Q CB -0.161 28.533 28.738 -0.074 0.000 0.898 255 Q HN 0.490 nan 8.270 nan 0.000 0.424 256 A N 0.441 123.215 122.820 -0.078 0.000 1.972 256 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 256 A C 2.327 179.879 177.584 -0.053 0.000 1.169 256 A CA 1.208 53.211 52.037 -0.057 0.000 0.635 256 A CB -0.552 18.416 19.000 -0.052 0.000 0.810 256 A HN 0.204 nan 8.150 nan 0.000 0.446 257 V N 0.112 119.987 119.914 -0.066 0.000 2.307 257 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 257 V C 2.402 178.471 176.094 -0.043 0.000 1.045 257 V CA 1.963 64.231 62.300 -0.053 0.000 1.024 257 V CB -0.695 31.092 31.823 -0.061 0.000 0.651 257 V HN 0.580 nan 8.190 nan 0.000 0.449 258 I N 0.081 120.622 120.570 -0.049 0.000 2.118 258 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 258 I C 2.585 178.685 176.117 -0.028 0.000 1.070 258 I CA 2.126 63.404 61.300 -0.036 0.000 1.327 258 I CB -0.833 37.144 38.000 -0.037 0.000 1.034 258 I HN 0.305 nan 8.210 nan 0.000 0.405 259 T N 0.664 115.199 114.554 -0.031 0.000 2.652 259 T HA -0.273 4.076 4.350 -0.001 0.000 0.267 259 T C 1.954 176.642 174.700 -0.020 0.000 1.039 259 T CA 1.741 63.827 62.100 -0.024 0.000 1.153 259 T CB -0.278 68.575 68.868 -0.025 0.000 0.863 259 T HN 0.317 nan 8.240 nan 0.000 0.428 260 K N 1.117 121.504 120.400 -0.022 0.000 2.009 260 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 260 K C 2.461 179.052 176.600 -0.015 0.000 1.049 260 K CA 1.873 58.149 56.287 -0.018 0.000 0.929 260 K CB -0.287 32.201 32.500 -0.020 0.000 0.714 260 K HN 0.526 nan 8.250 nan 0.000 0.440 261 E N 0.838 121.029 120.200 -0.016 0.000 2.049 261 E HA -0.254 4.095 4.350 -0.001 0.000 0.198 261 E C 2.118 178.711 176.600 -0.011 0.000 1.007 261 E CA 1.476 57.868 56.400 -0.013 0.000 0.809 261 E CB -0.317 29.374 29.700 -0.014 0.000 0.749 261 E HN 0.290 nan 8.360 nan 0.000 0.450 262 L N 1.268 122.484 121.223 -0.012 0.000 2.046 262 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 262 L C 2.455 179.320 176.870 -0.009 0.000 1.077 262 L CA 1.455 56.289 54.840 -0.010 0.000 0.747 262 L CB -0.620 41.432 42.059 -0.011 0.000 0.896 262 L HN 0.267 nan 8.230 nan 0.000 0.432 263 I N -0.731 119.833 120.570 -0.010 0.000 2.286 263 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 263 I C 2.366 178.478 176.117 -0.007 0.000 1.115 263 I CA 1.131 62.426 61.300 -0.008 0.000 1.392 263 I CB -0.308 37.687 38.000 -0.009 0.000 1.065 263 I HN 0.347 nan 8.210 nan 0.000 0.418 264 E N 0.874 121.070 120.200 -0.007 0.000 2.077 264 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 264 E C 2.300 178.897 176.600 -0.005 0.000 0.989 264 E CA 1.333 57.729 56.400 -0.006 0.000 0.800 264 E CB -0.060 29.636 29.700 -0.006 0.000 0.746 264 E HN 0.507 nan 8.360 nan 0.000 0.452 265 I N 0.917 121.483 120.570 -0.005 0.000 2.252 265 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 265 I C 2.139 178.254 176.117 -0.004 0.000 1.102 265 I CA 0.499 61.797 61.300 -0.005 0.000 1.385 265 I CB -0.173 37.824 38.000 -0.005 0.000 1.064 265 I HN 0.132 nan 8.210 nan 0.000 0.414 266 I N 0.539 121.107 120.570 -0.005 0.000 2.226 266 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 266 I C 2.674 178.788 176.117 -0.004 0.000 1.100 266 I CA 1.430 62.727 61.300 -0.004 0.000 1.374 266 I CB -1.349 36.648 38.000 -0.005 0.000 1.057 266 I HN 0.155 nan 8.210 nan 0.000 0.413 267 S N 1.098 116.796 115.700 -0.004 0.000 2.356 267 S HA -0.121 4.348 4.470 -0.001 0.000 0.223 267 S C 2.196 176.794 174.600 -0.003 0.000 1.032 267 S CA 1.384 59.582 58.200 -0.004 0.000 1.005 267 S CB -0.856 62.342 63.200 -0.004 0.000 0.867 267 S HN 0.596 nan 8.310 nan 0.000 0.449 268 G N 1.288 110.086 108.800 -0.003 0.000 2.442 268 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.219 268 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.219 268 G C 1.515 176.413 174.900 -0.002 0.000 1.141 268 G CA 1.027 46.125 45.100 -0.003 0.000 0.763 268 G HN 0.590 nan 8.290 nan 0.000 0.554 269 A N 1.027 123.846 122.820 -0.003 0.000 1.897 269 A HA 0.397 4.716 4.320 -0.001 0.000 0.215 269 A C 2.800 180.383 177.584 -0.002 0.000 1.181 269 A CA 1.985 54.021 52.037 -0.002 0.000 0.620 269 A CB -0.727 18.272 19.000 -0.003 0.000 0.821 269 A HN 0.760 nan 8.150 nan 0.000 0.443 270 A N -0.172 122.646 122.820 -0.002 0.000 1.972 270 A HA 0.205 4.525 4.320 -0.001 0.000 0.219 270 A C 2.365 179.948 177.584 -0.002 0.000 1.169 270 A CA 1.828 53.864 52.037 -0.002 0.000 0.635 270 A CB -0.774 18.225 19.000 -0.003 0.000 0.810 270 A HN 1.014 nan 8.150 nan 0.000 0.446 271 A N -0.565 122.253 122.820 -0.002 0.000 2.066 271 A HA 0.302 4.621 4.320 -0.001 0.000 0.218 271 A C 1.235 178.818 177.584 -0.002 0.000 1.157 271 A CA 0.179 52.215 52.037 -0.002 0.000 0.670 271 A CB -0.441 18.557 19.000 -0.002 0.000 0.804 271 A HN 0.469 nan 8.150 nan 0.000 0.453 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502