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 2c5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.453 32.600 -0.244 0.000 1.302 2 E N 1.012 121.197 120.200 -0.026 0.000 2.265 2 E HA -0.030 4.320 4.350 0.000 0.000 0.196 2 E C 1.121 177.656 176.600 -0.109 0.000 0.996 2 E CA 1.237 57.604 56.400 -0.054 0.000 0.832 2 E CB -0.316 29.353 29.700 -0.051 0.000 0.756 2 E HN 0.403 nan 8.360 nan 0.000 0.491 3 N N -0.267 118.306 118.700 -0.211 0.000 2.270 3 N HA 0.104 4.844 4.740 0.000 0.000 0.198 3 N C -0.921 174.257 175.510 -0.553 0.000 1.117 3 N CA 0.197 53.017 53.050 -0.384 0.000 0.845 3 N CB 0.296 38.497 38.487 -0.476 0.000 0.980 3 N HN 0.067 nan 8.380 nan 0.000 0.486 4 F N 0.628 120.524 119.950 -0.090 0.000 2.495 4 F HA 0.325 4.852 4.527 0.000 0.000 0.327 4 F C 0.390 176.137 175.800 -0.089 0.000 1.103 4 F CA -1.223 56.723 58.000 -0.090 0.000 0.949 4 F CB 1.697 40.626 39.000 -0.119 0.000 1.142 4 F HN -0.179 nan 8.300 nan 0.000 0.457 5 Q N 3.396 123.265 119.800 0.115 0.000 2.357 5 Q HA 0.377 4.717 4.340 0.000 0.000 0.266 5 Q C -1.143 174.882 176.000 0.041 0.000 1.021 5 Q CA -0.765 55.062 55.803 0.040 0.000 0.784 5 Q CB 1.412 30.154 28.738 0.006 0.000 1.243 5 Q HN 0.523 nan 8.270 nan 0.000 0.465 6 K N 2.277 122.676 120.400 -0.001 0.000 2.448 6 K HA 0.099 4.419 4.320 0.000 0.000 0.278 6 K C -0.040 176.569 176.600 0.015 0.000 1.009 6 K CA 0.159 56.433 56.287 -0.022 0.000 0.995 6 K CB 0.799 33.207 32.500 -0.152 0.000 0.917 6 K HN 0.651 nan 8.250 nan 0.000 0.481 7 V N 2.303 122.250 119.914 0.054 0.000 2.911 7 V HA 0.044 4.164 4.120 0.000 0.000 0.237 7 V C -0.169 175.975 176.094 0.084 0.000 1.156 7 V CA 0.732 63.056 62.300 0.040 0.000 1.180 7 V CB 0.014 31.834 31.823 -0.007 0.000 0.932 7 V HN 0.984 nan 8.190 nan 0.000 0.483 8 E N -0.473 119.824 120.200 0.163 0.000 2.389 8 E HA 0.248 4.598 4.350 0.000 0.000 0.281 8 E C -1.099 175.641 176.600 0.234 0.000 1.072 8 E CA -0.842 55.668 56.400 0.184 0.000 0.845 8 E CB 1.354 31.107 29.700 0.089 0.000 1.239 8 E HN 0.043 nan 8.360 nan 0.000 0.434 9 K N 2.535 123.008 120.400 0.121 0.000 2.368 9 K HA 0.175 4.496 4.320 0.000 0.000 0.282 9 K C 0.783 177.315 176.600 -0.113 0.000 1.035 9 K CA 0.019 56.169 56.287 -0.227 0.000 0.973 9 K CB 0.430 32.776 32.500 -0.257 0.000 0.957 9 K HN 0.657 nan 8.250 nan 0.000 0.474 10 I N 0.157 120.645 120.570 -0.137 0.000 4.181 10 I HA 0.377 4.547 4.170 0.000 0.000 0.331 10 I C 0.563 176.636 176.117 -0.073 0.000 1.312 10 I CA -0.337 60.937 61.300 -0.043 0.000 1.146 10 I CB 0.812 38.849 38.000 0.061 0.000 1.074 10 I HN 0.643 nan 8.210 nan 0.000 0.402 11 G N 0.940 109.663 108.800 -0.128 0.000 2.342 11 G HA2 0.450 4.410 3.960 0.000 0.000 0.297 11 G HA3 0.450 4.410 3.960 0.000 0.000 0.297 11 G C -2.084 172.740 174.900 -0.128 0.000 1.313 11 G CA -0.574 44.461 45.100 -0.109 0.000 0.830 11 G HN 0.147 nan 8.290 nan 0.000 0.506 12 E N -1.126 119.011 120.200 -0.105 0.000 2.222 12 E HA 0.623 4.973 4.350 0.000 0.000 0.267 12 E C 0.442 176.971 176.600 -0.119 0.000 0.884 12 E CA -0.166 56.175 56.400 -0.099 0.000 0.764 12 E CB 2.197 31.852 29.700 -0.075 0.000 1.169 12 E HN 0.768 nan 8.360 nan 0.000 0.413 13 G N 0.196 108.905 108.800 -0.153 0.000 2.828 13 G HA2 0.366 4.326 3.960 0.000 0.000 0.244 13 G HA3 0.366 4.326 3.960 0.000 0.000 0.244 13 G C -0.486 174.258 174.900 -0.260 0.000 1.365 13 G CA -0.603 44.365 45.100 -0.219 0.000 1.041 13 G HN 0.520 nan 8.290 nan 0.000 0.560 14 T N -1.649 112.688 114.554 -0.363 0.000 2.792 14 T HA 0.178 4.528 4.350 0.000 0.000 0.286 14 T C 0.728 175.000 174.700 -0.713 0.000 0.970 14 T CA 0.979 62.846 62.100 -0.389 0.000 1.187 14 T CB -0.540 68.137 68.868 -0.319 0.000 0.915 14 T HN 1.797 nan 8.240 nan 0.000 0.529 15 Y N 0.951 121.255 120.300 0.007 0.000 3.021 15 Y HA -0.272 4.278 4.550 -0.000 0.000 0.469 15 Y C 0.932 176.835 175.900 0.006 0.000 1.266 15 Y CA 1.281 59.386 58.100 0.008 0.000 2.486 15 Y CB -2.129 36.339 38.460 0.013 0.000 0.892 15 Y HN 2.013 nan 8.280 nan 0.000 0.506 16 G N 0.076 108.903 108.800 0.046 0.000 2.545 16 G HA2 0.134 4.094 3.960 0.000 0.000 0.216 16 G HA3 0.134 4.094 3.960 0.000 0.000 0.216 16 G C -0.243 174.693 174.900 0.059 0.000 1.314 16 G CA 0.836 45.941 45.100 0.007 0.000 0.906 16 G HN 1.668 nan 8.290 nan 0.000 0.563 17 V N -1.745 118.178 119.914 0.015 0.000 3.281 17 V HA 0.017 4.137 4.120 0.000 0.000 0.261 17 V C 1.084 177.157 176.094 -0.034 0.000 1.731 17 V CA 0.874 63.144 62.300 -0.049 0.000 1.636 17 V CB -0.935 30.873 31.823 -0.024 0.000 0.835 17 V HN 1.573 nan 8.190 nan 0.000 0.398 18 V N 6.690 126.516 119.914 -0.145 0.000 2.370 18 V HA 0.508 4.628 4.120 0.000 0.000 0.283 18 V C -0.329 175.649 176.094 -0.194 0.000 1.023 18 V CA -0.484 61.778 62.300 -0.063 0.000 0.857 18 V CB 1.361 33.160 31.823 -0.040 0.000 0.985 18 V HN 0.692 nan 8.190 nan 0.000 0.443 19 Y N 2.806 123.165 120.300 0.099 0.000 2.387 19 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 19 Y C 0.454 176.409 175.900 0.092 0.000 1.067 19 Y CA -0.785 57.366 58.100 0.085 0.000 1.114 19 Y CB 1.443 39.948 38.460 0.074 0.000 1.208 19 Y HN 0.486 nan 8.280 nan 0.000 0.458 20 K N 2.107 122.644 120.400 0.229 0.000 2.298 20 K HA 0.695 5.015 4.320 0.000 0.000 0.280 20 K C -0.955 175.695 176.600 0.085 0.000 1.032 20 K CA -0.109 56.245 56.287 0.111 0.000 0.958 20 K CB 0.348 32.833 32.500 -0.025 0.000 0.978 20 K HN 0.831 nan 8.250 nan 0.000 0.472 21 A N 3.885 126.725 122.820 0.034 0.000 2.556 21 A HA 0.544 4.864 4.320 0.000 0.000 0.294 21 A C -1.460 176.169 177.584 0.075 0.000 1.091 21 A CA -0.981 51.091 52.037 0.060 0.000 0.704 21 A CB 1.400 20.429 19.000 0.049 0.000 1.300 21 A HN 0.889 nan 8.150 nan 0.000 0.406 22 R N 1.773 122.343 120.500 0.117 0.000 2.480 22 R HA 0.349 4.689 4.340 0.000 0.000 0.306 22 R C -1.238 175.140 176.300 0.129 0.000 0.958 22 R CA -0.631 55.526 56.100 0.095 0.000 0.861 22 R CB 1.193 31.496 30.300 0.004 0.000 1.171 22 R HN 0.702 nan 8.270 nan 0.000 0.445 23 N N 3.721 122.473 118.700 0.087 0.000 2.416 23 N HA -0.008 4.732 4.740 0.000 0.000 0.265 23 N C -0.099 175.315 175.510 -0.161 0.000 1.195 23 N CA 0.305 53.252 53.050 -0.173 0.000 0.943 23 N CB 1.041 39.433 38.487 -0.159 0.000 1.115 23 N HN 0.674 nan 8.380 nan 0.000 0.481 24 K N 3.110 123.388 120.400 -0.203 0.000 2.432 24 K HA 0.044 4.364 4.320 0.000 0.000 0.196 24 K C 1.235 177.763 176.600 -0.120 0.000 1.038 24 K CA 0.619 56.829 56.287 -0.128 0.000 0.986 24 K CB 0.460 32.884 32.500 -0.126 0.000 0.782 24 K HN 0.537 nan 8.250 nan 0.000 0.485 25 L N -0.376 120.756 121.223 -0.152 0.000 2.316 25 L HA -0.021 4.319 4.340 0.000 0.000 0.207 25 L C 2.243 179.060 176.870 -0.089 0.000 1.070 25 L CA 0.968 55.737 54.840 -0.117 0.000 0.820 25 L CB 0.059 42.037 42.059 -0.135 0.000 0.992 25 L HN 0.178 nan 8.230 nan 0.000 0.466 26 T N -4.698 109.802 114.554 -0.091 0.000 3.001 26 T HA 0.255 4.605 4.350 0.000 0.000 0.251 26 T C 1.494 176.171 174.700 -0.038 0.000 1.040 26 T CA 0.541 62.608 62.100 -0.056 0.000 0.985 26 T CB 0.878 69.718 68.868 -0.046 0.000 1.011 26 T HN 0.370 nan 8.240 nan 0.000 0.509 27 G N 1.618 110.391 108.800 -0.044 0.000 2.212 27 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 27 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 27 G C -0.086 174.807 174.900 -0.010 0.000 0.978 27 G CA 0.392 45.475 45.100 -0.028 0.000 0.632 27 G HN 0.906 nan 8.290 nan 0.000 0.537 28 E N 0.517 120.721 120.200 0.007 0.000 2.415 28 E HA 0.367 4.717 4.350 0.000 0.000 0.263 28 E C 0.381 177.013 176.600 0.053 0.000 0.995 28 E CA -0.375 56.049 56.400 0.040 0.000 0.915 28 E CB 0.602 30.343 29.700 0.068 0.000 0.951 28 E HN 0.161 nan 8.360 nan 0.000 0.449 29 V N 5.848 125.777 119.914 0.025 0.000 2.498 29 V HA 0.268 4.388 4.120 0.000 0.000 0.279 29 V C 0.218 176.356 176.094 0.072 0.000 1.048 29 V CA -0.276 62.008 62.300 -0.027 0.000 0.967 29 V CB 0.933 32.633 31.823 -0.205 0.000 0.988 29 V HN 0.570 nan 8.190 nan 0.000 0.473 30 V N 2.166 122.138 119.914 0.096 0.000 3.102 30 V HA 1.011 5.131 4.120 0.000 0.000 0.312 30 V C -0.165 176.063 176.094 0.222 0.000 1.135 30 V CA -1.064 61.347 62.300 0.184 0.000 1.022 30 V CB 2.033 33.932 31.823 0.126 0.000 1.056 30 V HN 0.999 nan 8.190 nan 0.000 0.436 31 A N 3.126 126.131 122.820 0.308 0.000 2.260 31 A HA 0.809 5.129 4.320 0.000 0.000 0.314 31 A C -0.542 177.199 177.584 0.262 0.000 1.257 31 A CA -0.574 51.648 52.037 0.308 0.000 0.871 31 A CB 0.270 19.442 19.000 0.287 0.000 1.166 31 A HN 0.936 nan 8.150 nan 0.000 0.522 32 L N 3.032 124.376 121.223 0.202 0.000 2.265 32 L HA 0.375 4.715 4.340 0.000 0.000 0.289 32 L C 0.468 177.524 176.870 0.309 0.000 1.033 32 L CA -0.342 54.611 54.840 0.187 0.000 0.814 32 L CB 1.359 43.478 42.059 0.100 0.000 1.203 32 L HN 0.696 nan 8.230 nan 0.000 0.423 33 K N 5.094 125.707 120.400 0.356 0.000 2.253 33 K HA 0.234 4.554 4.320 0.000 0.000 0.277 33 K C -0.565 176.194 176.600 0.264 0.000 1.053 33 K CA -0.561 55.926 56.287 0.335 0.000 0.892 33 K CB 0.928 33.702 32.500 0.457 0.000 1.102 33 K HN 0.416 nan 8.250 nan 0.000 0.469 34 K N 5.753 126.275 120.400 0.203 0.000 2.240 34 K HA 0.237 4.557 4.320 0.000 0.000 0.271 34 K C -0.798 175.802 176.600 0.001 0.000 1.018 34 K CA -0.619 55.648 56.287 -0.033 0.000 0.874 34 K CB 0.635 33.143 32.500 0.013 0.000 1.098 34 K HN 0.474 nan 8.250 nan 0.000 0.458 35 I N 3.819 124.335 120.570 -0.090 0.000 2.365 35 I HA 0.211 4.381 4.170 0.000 0.000 0.291 35 I C 0.334 176.387 176.117 -0.106 0.000 1.004 35 I CA -0.499 60.766 61.300 -0.058 0.000 1.311 35 I CB 1.228 39.131 38.000 -0.161 0.000 1.401 35 I HN 0.443 nan 8.210 nan 0.000 0.491 36 R N 6.328 126.806 120.500 -0.037 0.000 2.248 36 R HA 0.352 4.692 4.340 0.000 0.000 0.337 36 R C -1.006 175.277 176.300 -0.029 0.000 1.106 36 R CA -0.021 56.060 56.100 -0.031 0.000 0.959 36 R CB 0.051 30.356 30.300 0.008 0.000 1.075 36 R HN 0.583 nan 8.270 nan 0.000 0.480 37 L N 5.093 126.292 121.223 -0.040 0.000 2.302 37 L HA 0.186 4.526 4.340 0.000 0.000 0.285 37 L C -0.339 176.524 176.870 -0.011 0.000 1.090 37 L CA -0.679 54.144 54.840 -0.028 0.000 0.866 37 L CB 0.543 42.587 42.059 -0.024 0.000 1.244 37 L HN 0.695 nan 8.230 nan 0.000 0.435 38 D N 0.430 120.827 120.400 -0.006 0.000 2.339 38 D HA 0.028 4.668 4.640 0.000 0.000 0.256 38 D C 1.059 177.360 176.300 0.001 0.000 1.214 38 D CA -0.509 53.492 54.000 0.000 0.000 0.877 38 D CB 1.189 41.991 40.800 0.004 0.000 1.111 38 D HN 0.456 nan 8.370 nan 0.000 0.478 39 T N -0.672 113.884 114.554 0.003 0.000 3.145 39 T HA 0.083 4.433 4.350 0.000 0.000 0.255 39 T C 0.875 175.577 174.700 0.004 0.000 1.039 39 T CA -0.005 62.098 62.100 0.004 0.000 0.928 39 T CB -0.225 68.645 68.868 0.004 0.000 1.029 39 T HN 0.586 nan 8.240 nan 0.000 0.554 40 E N 0.604 120.806 120.200 0.004 0.000 2.485 40 E HA 0.100 4.450 4.350 0.000 0.000 0.213 40 E C 1.168 177.771 176.600 0.005 0.000 0.923 40 E CA 0.183 56.586 56.400 0.004 0.000 1.054 40 E CB 0.210 29.913 29.700 0.004 0.000 1.077 40 E HN 0.382 nan 8.360 nan 0.000 0.509 41 T N 0.343 114.899 114.554 0.005 0.000 3.219 41 T HA 0.094 4.444 4.350 0.000 0.000 0.197 41 T C 1.059 175.762 174.700 0.004 0.000 0.844 41 T CA 0.602 62.705 62.100 0.005 0.000 2.320 41 T CB -0.197 68.674 68.868 0.006 0.000 1.777 41 T HN 0.015 nan 8.240 nan 0.000 0.406 42 E N 0.528 120.730 120.200 0.003 0.000 2.562 42 E HA 0.336 4.686 4.350 0.000 0.000 0.214 42 E C 1.112 177.711 176.600 -0.002 0.000 0.979 42 E CA 0.402 56.804 56.400 0.002 0.000 1.002 42 E CB 0.719 30.421 29.700 0.005 0.000 1.048 42 E HN 0.710 nan 8.360 nan 0.000 0.488 43 G N 1.283 110.081 108.800 -0.003 0.000 2.525 43 G HA2 -0.321 3.639 3.960 0.000 0.000 0.248 43 G HA3 -0.321 3.639 3.960 0.000 0.000 0.248 43 G C 0.072 174.959 174.900 -0.022 0.000 1.238 43 G CA -0.194 44.903 45.100 -0.005 0.000 0.926 43 G HN 0.074 nan 8.290 nan 0.000 0.574 44 V N 3.216 123.110 119.914 -0.033 0.000 2.529 44 V HA 0.346 4.467 4.120 0.000 0.000 0.292 44 V C -1.242 174.805 176.094 -0.079 0.000 1.028 44 V CA -0.106 62.148 62.300 -0.077 0.000 1.074 44 V CB 0.640 32.404 31.823 -0.097 0.000 0.958 44 V HN 0.644 nan 8.190 nan 0.000 0.481 45 P HA 0.114 nan 4.420 nan 0.000 0.271 45 P C 0.965 178.235 177.300 -0.049 0.000 1.216 45 P CA -0.076 62.990 63.100 -0.057 0.000 0.776 45 P CB 0.710 32.378 31.700 -0.052 0.000 0.881 46 S N 1.126 116.832 115.700 0.010 0.000 2.419 46 S HA -0.192 4.278 4.470 0.000 0.000 0.235 46 S C 1.638 176.284 174.600 0.077 0.000 1.019 46 S CA 1.905 60.124 58.200 0.031 0.000 0.982 46 S CB -1.715 61.512 63.200 0.044 0.000 0.789 46 S HN 0.603 nan 8.310 nan 0.000 0.490 47 T N 0.220 114.864 114.554 0.151 0.000 2.788 47 T HA 0.116 4.467 4.350 0.000 0.000 0.268 47 T C 1.995 176.898 174.700 0.339 0.000 1.044 47 T CA 1.164 63.454 62.100 0.317 0.000 1.139 47 T CB -0.886 68.311 68.868 0.547 0.000 0.867 47 T HN 0.608 nan 8.240 nan 0.000 0.454 48 A N 1.245 124.002 122.820 -0.105 0.000 1.970 48 A HA 0.216 4.536 4.320 0.000 0.000 0.216 48 A C 2.350 179.871 177.584 -0.105 0.000 1.170 48 A CA 0.611 52.420 52.037 -0.380 0.000 0.645 48 A CB -0.523 17.962 19.000 -0.859 0.000 0.816 48 A HN 0.441 nan 8.150 nan 0.000 0.447 49 I N -0.077 120.450 120.570 -0.071 0.000 2.252 49 I HA -0.173 3.997 4.170 0.000 0.000 0.245 49 I C 2.547 178.673 176.117 0.014 0.000 1.102 49 I CA 1.390 62.665 61.300 -0.042 0.000 1.385 49 I CB -1.136 36.848 38.000 -0.027 0.000 1.064 49 I HN 0.349 nan 8.210 nan 0.000 0.414 50 R N 0.459 120.996 120.500 0.061 0.000 2.066 50 R HA -0.191 4.149 4.340 0.000 0.000 0.232 50 R C 2.215 178.589 176.300 0.124 0.000 1.131 50 R CA 1.513 57.669 56.100 0.093 0.000 0.955 50 R CB -0.327 30.042 30.300 0.115 0.000 0.851 50 R HN 0.379 nan 8.270 nan 0.000 0.432 51 E N 0.844 121.153 120.200 0.181 0.000 2.077 51 E HA -0.194 4.156 4.350 0.000 0.000 0.193 51 E C 1.781 178.463 176.600 0.135 0.000 0.989 51 E CA 1.268 57.810 56.400 0.238 0.000 0.800 51 E CB -0.001 29.922 29.700 0.371 0.000 0.746 51 E HN 0.294 nan 8.360 nan 0.000 0.452 52 I N 0.730 121.346 120.570 0.077 0.000 2.333 52 I HA -0.212 3.958 4.170 0.000 0.000 0.246 52 I C 2.595 178.703 176.117 -0.016 0.000 1.106 52 I CA 1.086 62.388 61.300 0.002 0.000 1.411 52 I CB -0.239 37.731 38.000 -0.049 0.000 1.082 52 I HN 0.186 nan 8.210 nan 0.000 0.420 53 S N 1.167 116.865 115.700 -0.003 0.000 2.399 53 S HA -0.105 4.365 4.470 0.000 0.000 0.231 53 S C 1.918 176.514 174.600 -0.006 0.000 1.022 53 S CA 0.997 59.194 58.200 -0.006 0.000 0.983 53 S CB -0.703 62.498 63.200 0.002 0.000 0.803 53 S HN 0.394 nan 8.310 nan 0.000 0.480 54 L N -0.317 120.909 121.223 0.005 0.000 2.168 54 L HA 0.170 4.510 4.340 0.000 0.000 0.203 54 L C 2.410 179.216 176.870 -0.107 0.000 1.078 54 L CA 0.274 55.107 54.840 -0.011 0.000 0.780 54 L CB -0.442 41.656 42.059 0.065 0.000 0.939 54 L HN 0.251 nan 8.230 nan 0.000 0.451 55 L N 0.337 121.470 121.223 -0.150 0.000 2.141 55 L HA -0.158 4.182 4.340 0.000 0.000 0.209 55 L C 2.410 179.202 176.870 -0.129 0.000 1.094 55 L CA 1.653 56.354 54.840 -0.231 0.000 0.763 55 L CB -0.757 41.207 42.059 -0.159 0.000 0.908 55 L HN 0.145 nan 8.230 nan 0.000 0.437 56 K N -0.671 119.681 120.400 -0.080 0.000 2.209 56 K HA -0.152 4.168 4.320 0.000 0.000 0.204 56 K C 1.753 178.330 176.600 -0.038 0.000 1.048 56 K CA 1.201 57.454 56.287 -0.056 0.000 0.940 56 K CB 0.117 32.592 32.500 -0.042 0.000 0.729 56 K HN 0.428 nan 8.250 nan 0.000 0.451 57 E N -0.118 120.061 120.200 -0.034 0.000 2.318 57 E HA -0.001 4.349 4.350 0.000 0.000 0.193 57 E C -0.209 176.388 176.600 -0.005 0.000 0.998 57 E CA 0.233 56.629 56.400 -0.007 0.000 0.859 57 E CB 0.325 30.027 29.700 0.004 0.000 0.812 57 E HN 0.191 nan 8.360 nan 0.000 0.492 58 L N 2.463 123.664 121.223 -0.037 0.000 2.287 58 L HA 0.238 4.578 4.340 0.000 0.000 0.280 58 L C 0.013 176.874 176.870 -0.015 0.000 1.055 58 L CA -0.316 54.542 54.840 0.029 0.000 0.863 58 L CB 0.400 42.435 42.059 -0.040 0.000 1.245 58 L HN -0.035 nan 8.230 nan 0.000 0.432 59 N N 3.285 121.986 118.700 0.002 0.000 2.527 59 N HA 0.221 4.961 4.740 0.000 0.000 0.236 59 N C -1.307 173.991 175.510 -0.352 0.000 0.999 59 N CA -0.381 52.598 53.050 -0.118 0.000 0.935 59 N CB 0.648 39.104 38.487 -0.052 0.000 1.132 59 N HN 0.633 nan 8.380 nan 0.000 0.511 60 H N 2.856 121.636 119.070 -0.483 0.000 3.046 60 H HA 0.336 4.892 4.556 0.000 0.000 0.363 60 H C -2.094 173.025 175.328 -0.349 0.000 1.203 60 H CA -1.167 54.487 56.048 -0.656 0.000 1.169 60 H CB 2.000 31.085 29.762 -1.128 0.000 1.851 60 H HN 0.276 nan 8.280 nan 0.000 0.546 61 P HA -0.056 nan 4.420 nan 0.000 0.219 61 P C -0.210 177.043 177.300 -0.078 0.000 1.146 61 P CA 1.257 64.153 63.100 -0.340 0.000 0.808 61 P CB 0.215 31.682 31.700 -0.389 0.000 0.779 62 N N -1.038 117.800 118.700 0.230 0.000 2.279 62 N HA 0.213 4.953 4.740 0.000 0.000 0.226 62 N C -0.115 175.443 175.510 0.080 0.000 1.126 62 N CA -0.041 53.086 53.050 0.128 0.000 0.846 62 N CB 0.068 38.600 38.487 0.075 0.000 1.050 62 N HN 0.156 nan 8.380 nan 0.000 0.502 63 I N 0.326 120.945 120.570 0.082 0.000 2.465 63 I HA 0.212 4.383 4.170 0.000 0.000 0.291 63 I C -0.039 176.095 176.117 0.028 0.000 1.014 63 I CA -1.230 60.105 61.300 0.059 0.000 1.093 63 I CB 2.143 40.147 38.000 0.007 0.000 1.267 63 I HN -0.171 nan 8.210 nan 0.000 0.431 64 V N 6.484 126.438 119.914 0.067 0.000 2.694 64 V HA -0.053 4.067 4.120 0.000 0.000 0.306 64 V C 0.366 176.518 176.094 0.096 0.000 1.054 64 V CA 0.425 62.766 62.300 0.068 0.000 1.161 64 V CB 0.764 32.625 31.823 0.063 0.000 0.916 64 V HN 0.689 nan 8.190 nan 0.000 0.490 65 K N 5.315 125.779 120.400 0.107 0.000 2.258 65 K HA 0.392 4.712 4.320 0.000 0.000 0.284 65 K C -0.732 175.950 176.600 0.136 0.000 1.051 65 K CA -0.646 55.689 56.287 0.080 0.000 0.923 65 K CB 0.961 33.486 32.500 0.041 0.000 1.046 65 K HN 0.607 nan 8.250 nan 0.000 0.474 66 L N 6.692 127.924 121.223 0.015 0.000 2.261 66 L HA 0.207 4.547 4.340 0.000 0.000 0.289 66 L C 0.053 176.837 176.870 -0.144 0.000 1.059 66 L CA 0.335 55.053 54.840 -0.203 0.000 0.816 66 L CB 0.656 42.575 42.059 -0.233 0.000 1.191 66 L HN 0.841 nan 8.230 nan 0.000 0.431 67 L N 2.838 123.977 121.223 -0.139 0.000 2.249 67 L HA 0.302 4.642 4.340 0.000 0.000 0.207 67 L C 0.023 176.857 176.870 -0.060 0.000 1.090 67 L CA 0.376 55.184 54.840 -0.054 0.000 0.802 67 L CB -0.011 42.050 42.059 0.004 0.000 0.947 67 L HN 0.647 nan 8.230 nan 0.000 0.453 68 D N -2.059 118.275 120.400 -0.110 0.000 2.683 68 D HA 0.356 4.996 4.640 0.000 0.000 0.246 68 D C -1.543 174.699 176.300 -0.097 0.000 1.238 68 D CA -0.199 53.764 54.000 -0.063 0.000 0.759 68 D CB 2.395 43.201 40.800 0.010 0.000 1.349 68 D HN -0.341 nan 8.370 nan 0.000 0.426 69 V N 2.760 122.648 119.914 -0.044 0.000 2.525 69 V HA 0.524 4.644 4.120 0.000 0.000 0.299 69 V C -0.185 175.940 176.094 0.052 0.000 1.034 69 V CA -0.557 61.725 62.300 -0.030 0.000 0.863 69 V CB 1.535 33.322 31.823 -0.060 0.000 0.999 69 V HN 0.469 nan 8.190 nan 0.000 0.423 70 I N 4.852 125.487 120.570 0.109 0.000 2.355 70 I HA 0.445 4.615 4.170 0.000 0.000 0.288 70 I C -0.747 175.523 176.117 0.255 0.000 0.999 70 I CA -0.420 60.980 61.300 0.167 0.000 1.163 70 I CB 1.172 39.262 38.000 0.151 0.000 1.316 70 I HN 0.656 nan 8.210 nan 0.000 0.454 71 H N 5.593 124.712 119.070 0.081 0.000 2.854 71 H HA 0.417 4.973 4.556 -0.000 0.000 0.275 71 H C -0.582 174.775 175.328 0.048 0.000 1.198 71 H CA -0.714 55.363 56.048 0.048 0.000 1.489 71 H CB 0.733 30.506 29.762 0.017 0.000 1.519 71 H HN 0.677 nan 8.280 nan 0.000 0.503 72 T N -0.357 114.238 114.554 0.068 0.000 2.844 72 T HA 0.263 4.613 4.350 0.000 0.000 0.274 72 T C 1.257 175.907 174.700 -0.082 0.000 0.991 72 T CA -0.533 61.540 62.100 -0.044 0.000 0.983 72 T CB 1.440 70.333 68.868 0.043 0.000 1.310 72 T HN 0.500 nan 8.240 nan 0.000 0.596 73 E N 0.739 120.903 120.200 -0.060 0.000 2.049 73 E HA -0.198 4.152 4.350 0.000 0.000 0.198 73 E C 1.404 177.996 176.600 -0.014 0.000 1.007 73 E CA 1.911 58.282 56.400 -0.048 0.000 0.809 73 E CB -0.154 29.528 29.700 -0.031 0.000 0.749 73 E HN 0.742 nan 8.360 nan 0.000 0.450 74 N N -0.528 118.176 118.700 0.008 0.000 2.184 74 N HA 0.106 4.846 4.740 0.000 0.000 0.206 74 N C -0.333 175.180 175.510 0.005 0.000 1.151 74 N CA -0.013 53.044 53.050 0.010 0.000 0.878 74 N CB 1.093 39.587 38.487 0.011 0.000 1.014 74 N HN -0.097 nan 8.380 nan 0.000 0.512 75 K N 0.967 121.380 120.400 0.022 0.000 2.464 75 K HA 0.456 4.776 4.320 0.000 0.000 0.253 75 K C -1.586 175.001 176.600 -0.022 0.000 0.933 75 K CA -0.534 55.724 56.287 -0.048 0.000 0.801 75 K CB 3.019 35.488 32.500 -0.051 0.000 1.271 75 K HN -0.077 nan 8.250 nan 0.000 0.430 76 L N 3.919 125.051 121.223 -0.153 0.000 2.349 76 L HA 0.488 4.828 4.340 0.000 0.000 0.278 76 L C -1.651 175.096 176.870 -0.205 0.000 0.996 76 L CA -0.758 54.039 54.840 -0.072 0.000 0.825 76 L CB 0.801 42.801 42.059 -0.098 0.000 1.243 76 L HN 0.673 nan 8.230 nan 0.000 0.412 77 Y N 4.538 124.846 120.300 0.013 0.000 2.364 77 Y HA 0.443 4.993 4.550 0.001 0.000 0.340 77 Y C -0.086 175.785 175.900 -0.048 0.000 0.975 77 Y CA -0.703 57.396 58.100 -0.002 0.000 1.089 77 Y CB 1.960 40.401 38.460 -0.031 0.000 1.192 77 Y HN 0.315 nan 8.280 nan 0.000 0.454 78 L N 4.561 125.847 121.223 0.105 0.000 2.289 78 L HA 0.533 4.873 4.340 0.000 0.000 0.285 78 L C -0.679 176.098 176.870 -0.155 0.000 1.049 78 L CA -1.081 53.703 54.840 -0.094 0.000 0.804 78 L CB 1.067 43.054 42.059 -0.120 0.000 1.195 78 L HN 0.323 nan 8.230 nan 0.000 0.428 79 V N 3.902 123.639 119.914 -0.296 0.000 2.350 79 V HA 0.389 4.509 4.120 0.000 0.000 0.276 79 V C -0.214 175.702 176.094 -0.297 0.000 1.028 79 V CA -0.255 61.907 62.300 -0.229 0.000 0.860 79 V CB 0.892 32.598 31.823 -0.195 0.000 0.990 79 V HN 0.400 nan 8.190 nan 0.000 0.453 80 F N 2.239 122.203 119.950 0.024 0.000 2.507 80 F HA 0.464 4.991 4.527 -0.000 0.000 0.327 80 F C 0.866 176.703 175.800 0.062 0.000 1.068 80 F CA -1.042 56.981 58.000 0.039 0.000 0.965 80 F CB 1.282 40.307 39.000 0.042 0.000 1.192 80 F HN 0.650 nan 8.300 nan 0.000 0.476 81 E N 1.281 121.632 120.200 0.251 0.000 2.508 81 E HA -0.070 4.280 4.350 0.000 0.000 0.266 81 E C -1.123 175.609 176.600 0.220 0.000 1.010 81 E CA -0.147 56.371 56.400 0.197 0.000 0.955 81 E CB 0.499 30.274 29.700 0.124 0.000 0.946 81 E HN 0.508 nan 8.360 nan 0.000 0.454 82 F N 3.277 123.271 119.950 0.073 0.000 2.404 82 F HA 0.446 4.973 4.527 -0.000 0.000 0.345 82 F C -1.206 174.609 175.800 0.025 0.000 1.110 82 F CA -0.730 57.298 58.000 0.048 0.000 1.130 82 F CB 0.622 39.645 39.000 0.039 0.000 1.129 82 F HN 0.392 nan 8.300 nan 0.000 0.500 83 L N 5.725 126.387 121.223 -0.935 0.000 2.354 83 L HA 0.308 4.648 4.340 0.000 0.000 0.264 83 L C 0.878 177.177 176.870 -0.951 0.000 1.008 83 L CA -0.574 53.853 54.840 -0.689 0.000 0.819 83 L CB 1.872 43.728 42.059 -0.338 0.000 1.339 83 L HN 0.785 nan 8.230 nan 0.000 0.420 84 H N 1.058 119.807 119.070 -0.535 0.000 2.293 84 H HA -0.070 4.486 4.556 0.000 0.000 0.300 84 H C 0.186 175.371 175.328 -0.239 0.000 1.082 84 H CA 1.897 57.772 56.048 -0.288 0.000 1.308 84 H CB 0.472 30.172 29.762 -0.103 0.000 1.375 84 H HN 0.655 nan 8.280 nan 0.000 0.495 85 Q N 0.088 119.911 119.800 0.039 0.000 2.782 85 Q HA 0.179 4.519 4.340 0.000 0.000 0.308 85 Q C -1.794 174.153 176.000 -0.089 0.000 0.883 85 Q CA -0.742 55.070 55.803 0.016 0.000 0.755 85 Q CB 1.523 30.358 28.738 0.160 0.000 1.454 85 Q HN 0.306 nan 8.270 nan 0.000 0.452 86 D N -0.041 120.326 120.400 -0.056 0.000 2.229 86 D HA 0.193 4.833 4.640 0.000 0.000 0.249 86 D C 0.634 176.918 176.300 -0.027 0.000 1.027 86 D CA -0.819 53.135 54.000 -0.077 0.000 0.923 86 D CB 1.084 41.838 40.800 -0.076 0.000 1.174 86 D HN 0.627 nan 8.370 nan 0.000 0.443 87 L N 0.566 121.760 121.223 -0.048 0.000 2.129 87 L HA -0.212 4.128 4.340 0.000 0.000 0.212 87 L C 2.097 179.024 176.870 0.095 0.000 1.087 87 L CA 1.617 56.485 54.840 0.046 0.000 0.757 87 L CB -0.294 41.750 42.059 -0.026 0.000 0.896 87 L HN 0.573 nan 8.230 nan 0.000 0.434 88 K N 0.595 121.016 120.400 0.035 0.000 2.032 88 K HA -0.258 4.062 4.320 0.000 0.000 0.209 88 K C 2.023 178.661 176.600 0.064 0.000 1.048 88 K CA 1.713 58.026 56.287 0.044 0.000 0.927 88 K CB -0.094 32.416 32.500 0.016 0.000 0.712 88 K HN -0.049 nan 8.250 nan 0.000 0.441 89 K N -0.642 119.801 120.400 0.070 0.000 2.097 89 K HA -0.064 4.256 4.320 0.000 0.000 0.206 89 K C 1.849 178.536 176.600 0.144 0.000 1.049 89 K CA 1.308 57.647 56.287 0.087 0.000 0.933 89 K CB -0.432 32.119 32.500 0.084 0.000 0.717 89 K HN 0.205 nan 8.250 nan 0.000 0.442 90 F N 0.635 120.582 119.950 -0.004 0.000 2.163 90 F HA -0.061 4.466 4.527 -0.000 0.000 0.297 90 F C 1.725 177.538 175.800 0.021 0.000 1.094 90 F CA 1.377 59.380 58.000 0.006 0.000 1.290 90 F CB -0.269 38.739 39.000 0.014 0.000 1.017 90 F HN -0.053 nan 8.300 nan 0.000 0.483 91 M N 0.131 119.708 119.600 -0.038 0.000 2.065 91 M HA -0.250 4.231 4.480 0.000 0.000 0.259 91 M C 1.853 178.091 176.300 -0.103 0.000 1.069 91 M CA 2.046 57.267 55.300 -0.132 0.000 1.110 91 M CB -0.746 31.845 32.600 -0.016 0.000 1.328 91 M HN 0.018 nan 8.290 nan 0.000 0.405 92 D N 0.720 121.103 120.400 -0.029 0.000 2.116 92 D HA -0.161 4.479 4.640 0.000 0.000 0.193 92 D C 1.951 178.226 176.300 -0.042 0.000 0.998 92 D CA 1.892 55.881 54.000 -0.019 0.000 0.836 92 D CB -0.355 40.453 40.800 0.014 0.000 0.951 92 D HN 0.405 nan 8.370 nan 0.000 0.449 93 A N -0.020 122.778 122.820 -0.036 0.000 2.067 93 A HA -0.052 4.269 4.320 0.000 0.000 0.219 93 A C 2.054 179.564 177.584 -0.123 0.000 1.158 93 A CA 1.131 53.145 52.037 -0.038 0.000 0.661 93 A CB -0.014 19.011 19.000 0.042 0.000 0.801 93 A HN 0.117 nan 8.150 nan 0.000 0.452 94 S N -0.544 115.020 115.700 -0.227 0.000 2.575 94 S HA 0.529 4.999 4.470 0.000 0.000 0.237 94 S C 0.595 175.080 174.600 -0.192 0.000 0.975 94 S CA 0.127 58.152 58.200 -0.293 0.000 0.960 94 S CB -0.017 62.849 63.200 -0.558 0.000 0.822 94 S HN 0.690 nan 8.310 nan 0.000 0.472 95 A N 1.012 123.754 122.820 -0.130 0.000 2.371 95 A HA 0.736 5.056 4.320 0.000 0.000 0.257 95 A C 0.843 178.378 177.584 -0.082 0.000 1.089 95 A CA -0.062 51.919 52.037 -0.093 0.000 0.794 95 A CB 0.182 19.144 19.000 -0.064 0.000 1.029 95 A HN 0.897 nan 8.150 nan 0.000 0.488 96 L N 0.561 121.741 121.223 -0.072 0.000 2.193 96 L HA -0.248 4.092 4.340 0.000 0.000 0.487 96 L C 1.616 178.446 176.870 -0.066 0.000 1.203 96 L CA 2.897 57.700 54.840 -0.062 0.000 3.298 96 L CB -1.309 40.716 42.059 -0.057 0.000 0.937 96 L HN 1.019 nan 8.230 nan 0.000 0.813 97 T N -0.003 114.502 114.554 -0.082 0.000 2.851 97 T HA 0.461 4.811 4.350 0.000 0.000 0.262 97 T C 1.237 175.887 174.700 -0.084 0.000 1.043 97 T CA 1.937 63.988 62.100 -0.082 0.000 1.140 97 T CB -0.674 68.134 68.868 -0.101 0.000 0.872 97 T HN 2.367 nan 8.240 nan 0.000 0.446 98 G N 0.797 109.533 108.800 -0.107 0.000 2.721 98 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 98 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 98 G C -0.531 174.293 174.900 -0.127 0.000 1.236 98 G CA -0.460 44.576 45.100 -0.107 0.000 0.786 98 G HN 0.699 nan 8.290 nan 0.000 0.616 99 I N 3.096 123.581 120.570 -0.142 0.000 2.618 99 I HA 0.137 4.307 4.170 0.000 0.000 0.284 99 I C -1.364 174.735 176.117 -0.030 0.000 1.146 99 I CA -1.279 59.951 61.300 -0.117 0.000 1.425 99 I CB 0.593 38.553 38.000 -0.066 0.000 1.383 99 I HN 0.260 nan 8.210 nan 0.000 0.562 100 P HA -0.041 nan 4.420 nan 0.000 0.265 100 P C 0.796 178.106 177.300 0.017 0.000 1.187 100 P CA -0.279 62.822 63.100 0.002 0.000 0.766 100 P CB 0.454 32.157 31.700 0.005 0.000 0.820 101 L N 4.899 126.139 121.223 0.030 0.000 2.043 101 L HA -0.141 4.199 4.340 0.000 0.000 0.212 101 L C -0.528 176.363 176.870 0.035 0.000 1.075 101 L CA 2.704 57.582 54.840 0.064 0.000 0.752 101 L CB -2.983 39.120 42.059 0.073 0.000 0.891 101 L HN 0.416 nan 8.230 nan 0.000 0.432 102 P HA -0.147 nan 4.420 nan 0.000 0.217 102 P C 2.076 179.329 177.300 -0.079 0.000 1.150 102 P CA 0.886 63.953 63.100 -0.055 0.000 0.832 102 P CB 0.039 31.705 31.700 -0.056 0.000 0.787 103 L N -0.640 120.525 121.223 -0.097 0.000 2.072 103 L HA -0.055 4.285 4.340 0.000 0.000 0.205 103 L C 2.283 179.006 176.870 -0.245 0.000 1.079 103 L CA 1.464 56.155 54.840 -0.247 0.000 0.752 103 L CB -1.234 40.695 42.059 -0.217 0.000 0.906 103 L HN -0.163 nan 8.230 nan 0.000 0.436 104 I N -0.235 120.324 120.570 -0.018 0.000 2.185 104 I HA -0.403 3.767 4.170 0.000 0.000 0.246 104 I C 2.536 178.766 176.117 0.188 0.000 1.088 104 I CA 1.990 63.380 61.300 0.151 0.000 1.347 104 I CB -0.453 37.691 38.000 0.240 0.000 1.041 104 I HN 0.347 nan 8.210 nan 0.000 0.415 105 K N 0.325 120.807 120.400 0.136 0.000 2.116 105 K HA -0.143 4.177 4.320 0.000 0.000 0.203 105 K C 2.323 179.039 176.600 0.194 0.000 1.052 105 K CA 1.410 57.802 56.287 0.175 0.000 0.952 105 K CB -0.009 32.417 32.500 -0.124 0.000 0.729 105 K HN 0.118 nan 8.250 nan 0.000 0.446 106 S N -0.333 115.405 115.700 0.064 0.000 2.355 106 S HA -0.143 4.327 4.470 0.000 0.000 0.222 106 S C 1.833 176.574 174.600 0.236 0.000 1.031 106 S CA 0.891 59.148 58.200 0.094 0.000 0.993 106 S CB -0.370 62.803 63.200 -0.044 0.000 0.859 106 S HN 0.399 nan 8.310 nan 0.000 0.453 107 Y N 1.270 121.629 120.300 0.098 0.000 2.145 107 Y HA -0.017 4.533 4.550 0.000 0.000 0.286 107 Y C 2.320 178.244 175.900 0.040 0.000 1.145 107 Y CA 0.648 58.785 58.100 0.062 0.000 1.148 107 Y CB -1.315 37.193 38.460 0.079 0.000 0.981 107 Y HN 0.299 nan 8.280 nan 0.000 0.507 108 L N -0.939 120.426 121.223 0.236 0.000 2.042 108 L HA -0.226 4.115 4.340 0.000 0.000 0.210 108 L C 2.252 179.139 176.870 0.028 0.000 1.076 108 L CA 1.562 56.468 54.840 0.110 0.000 0.749 108 L CB -1.039 41.029 42.059 0.016 0.000 0.893 108 L HN 0.125 nan 8.230 nan 0.000 0.432 109 F N 0.183 120.008 119.950 -0.208 0.000 2.102 109 F HA -0.221 4.306 4.527 0.000 0.000 0.298 109 F C 2.496 178.131 175.800 -0.275 0.000 1.105 109 F CA 1.927 59.580 58.000 -0.578 0.000 1.239 109 F CB -0.506 38.199 39.000 -0.492 0.000 0.991 109 F HN 0.223 nan 8.300 nan 0.000 0.474 110 Q N 0.026 119.773 119.800 -0.088 0.000 2.084 110 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 110 Q C 2.345 178.252 176.000 -0.155 0.000 0.978 110 Q CA 1.952 57.675 55.803 -0.134 0.000 0.844 110 Q CB -0.389 28.369 28.738 0.033 0.000 0.898 110 Q HN 0.445 nan 8.270 nan 0.000 0.426 111 L N 0.231 121.390 121.223 -0.108 0.000 2.083 111 L HA -0.214 4.126 4.340 0.000 0.000 0.209 111 L C 2.250 179.022 176.870 -0.162 0.000 1.083 111 L CA 0.919 55.684 54.840 -0.124 0.000 0.752 111 L CB -0.346 41.656 42.059 -0.096 0.000 0.899 111 L HN 0.235 nan 8.230 nan 0.000 0.433 112 L N -1.004 120.104 121.223 -0.190 0.000 2.156 112 L HA -0.184 4.157 4.340 0.000 0.000 0.208 112 L C 2.676 179.408 176.870 -0.231 0.000 1.095 112 L CA 1.055 55.786 54.840 -0.181 0.000 0.770 112 L CB -0.325 41.626 42.059 -0.180 0.000 0.914 112 L HN 0.307 nan 8.230 nan 0.000 0.439 113 Q N -0.521 119.083 119.800 -0.328 0.000 2.119 113 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 113 Q C 2.306 178.115 176.000 -0.319 0.000 0.972 113 Q CA 1.382 57.019 55.803 -0.277 0.000 0.847 113 Q CB -0.371 28.203 28.738 -0.272 0.000 0.903 113 Q HN 0.594 nan 8.270 nan 0.000 0.433 114 G N 0.892 109.501 108.800 -0.319 0.000 2.418 114 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 114 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 114 G C 1.383 176.139 174.900 -0.241 0.000 1.158 114 G CA 0.373 45.236 45.100 -0.396 0.000 0.771 114 G HN 0.177 nan 8.290 nan 0.000 0.545 115 L N 0.453 121.546 121.223 -0.217 0.000 2.156 115 L HA 0.015 4.356 4.340 0.000 0.000 0.208 115 L C 3.353 180.025 176.870 -0.330 0.000 1.095 115 L CA 0.840 55.497 54.840 -0.305 0.000 0.770 115 L CB -0.261 41.605 42.059 -0.321 0.000 0.914 115 L HN 0.337 nan 8.230 nan 0.000 0.439 116 A N -0.452 122.276 122.820 -0.153 0.000 1.933 116 A HA -0.269 4.051 4.320 0.000 0.000 0.218 116 A C 2.102 179.712 177.584 0.042 0.000 1.175 116 A CA 1.310 53.337 52.037 -0.017 0.000 0.628 116 A CB -0.729 18.277 19.000 0.009 0.000 0.814 116 A HN 0.403 nan 8.150 nan 0.000 0.444 117 F N 0.179 120.034 119.950 -0.158 0.000 2.146 117 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 117 F C 2.512 178.323 175.800 0.020 0.000 1.096 117 F CA 1.704 59.647 58.000 -0.095 0.000 1.275 117 F CB -0.368 38.403 39.000 -0.382 0.000 1.008 117 F HN 0.314 nan 8.300 nan 0.000 0.480 118 C N -0.207 119.161 119.300 0.113 0.000 2.413 118 C HA -0.232 4.228 4.460 0.000 0.000 0.277 118 C C 2.651 177.792 174.990 0.253 0.000 1.228 118 C CA 1.675 60.789 59.018 0.161 0.000 1.731 118 C CB -1.715 26.129 27.740 0.174 0.000 2.042 118 C HN 0.528 nan 8.230 nan 0.000 0.468 119 H N 0.567 119.765 119.070 0.214 0.000 2.423 119 H HA -0.107 4.449 4.556 0.000 0.000 0.297 119 H C 2.362 177.804 175.328 0.190 0.000 1.075 119 H CA 1.392 57.625 56.048 0.308 0.000 1.342 119 H CB -0.034 29.867 29.762 0.232 0.000 1.395 119 H HN 0.594 nan 8.280 nan 0.000 0.530 120 S N 0.006 115.817 115.700 0.185 0.000 2.561 120 S HA -0.087 4.383 4.470 0.000 0.000 0.225 120 S C 0.721 175.178 174.600 -0.238 0.000 0.977 120 S CA 0.525 58.718 58.200 -0.011 0.000 0.926 120 S CB -0.117 63.050 63.200 -0.055 0.000 0.769 120 S HN 0.467 nan 8.310 nan 0.000 0.533 121 H N 1.605 120.556 119.070 -0.199 0.000 2.469 121 H HA 0.380 4.936 4.556 0.000 0.000 0.286 121 H C 0.369 175.550 175.328 -0.245 0.000 1.106 121 H CA -0.089 55.818 56.048 -0.235 0.000 1.055 121 H CB 0.211 29.802 29.762 -0.284 0.000 1.618 121 H HN 0.496 nan 8.280 nan 0.000 0.559 122 R N -1.615 118.692 120.500 -0.321 0.000 3.516 122 R HA -0.147 4.193 4.340 0.000 0.000 0.271 122 R C -1.602 174.321 176.300 -0.629 0.000 1.098 122 R CA 0.589 56.066 56.100 -1.039 0.000 0.732 122 R CB -3.214 26.538 30.300 -0.913 0.000 1.152 122 R HN 0.112 nan 8.270 nan 0.000 0.455 123 V N 0.979 120.916 119.914 0.038 0.000 2.448 123 V HA 0.476 4.597 4.120 0.000 0.000 0.295 123 V C 0.379 176.863 176.094 0.650 0.000 1.025 123 V CA -0.839 61.653 62.300 0.320 0.000 0.859 123 V CB 1.875 33.861 31.823 0.273 0.000 0.988 123 V HN 0.345 nan 8.190 nan 0.000 0.431 124 L N 4.086 125.645 121.223 0.560 0.000 2.296 124 L HA 0.480 4.820 4.340 0.000 0.000 0.286 124 L C 1.155 178.148 176.870 0.206 0.000 1.023 124 L CA -0.533 54.527 54.840 0.367 0.000 0.812 124 L CB 1.391 43.547 42.059 0.162 0.000 1.223 124 L HN 0.817 nan 8.230 nan 0.000 0.421 125 H N 4.757 123.864 119.070 0.062 0.000 2.384 125 H HA 0.014 4.570 4.556 0.000 0.000 0.300 125 H C 1.350 176.571 175.328 -0.178 0.000 1.057 125 H CA 1.551 57.506 56.048 -0.154 0.000 1.370 125 H CB 0.585 30.175 29.762 -0.288 0.000 1.417 125 H HN 0.776 nan 8.280 nan 0.000 0.527 126 R N -0.679 119.866 120.500 0.075 0.000 3.746 126 R HA -0.183 4.157 4.340 0.000 0.000 0.465 126 R C -0.543 175.769 176.300 0.020 0.000 0.725 126 R CA 1.514 57.569 56.100 -0.076 0.000 1.545 126 R CB -1.241 28.880 30.300 -0.298 0.000 2.197 126 R HN 0.370 nan 8.270 nan 0.000 0.438 127 D N 0.232 120.766 120.400 0.224 0.000 2.952 127 D HA 0.239 4.879 4.640 0.000 0.000 0.373 127 D C -0.758 175.594 176.300 0.088 0.000 1.360 127 D CA -0.208 53.868 54.000 0.127 0.000 0.788 127 D CB 0.284 41.097 40.800 0.021 0.000 1.192 127 D HN 0.172 nan 8.370 nan 0.000 0.462 128 L N 1.841 123.018 121.223 -0.076 0.000 2.410 128 L HA 0.310 4.650 4.340 0.000 0.000 0.273 128 L C 0.639 177.309 176.870 -0.334 0.000 1.144 128 L CA 0.254 54.901 54.840 -0.321 0.000 0.863 128 L CB 0.258 42.107 42.059 -0.351 0.000 1.140 128 L HN 0.090 nan 8.230 nan 0.000 0.463 129 K N 2.468 122.623 120.400 -0.408 0.000 2.597 129 K HA 0.422 4.742 4.320 0.000 0.000 0.282 129 K C -2.840 173.525 176.600 -0.392 0.000 0.975 129 K CA -1.579 54.324 56.287 -0.639 0.000 0.867 129 K CB 1.722 33.952 32.500 -0.450 0.000 1.465 129 K HN -0.093 nan 8.250 nan 0.000 0.417 130 P HA -0.152 nan 4.420 nan 0.000 0.219 130 P C 0.637 177.859 177.300 -0.129 0.000 1.146 130 P CA 1.290 64.289 63.100 -0.168 0.000 0.808 130 P CB 0.160 31.825 31.700 -0.059 0.000 0.779 131 Q N -1.028 118.699 119.800 -0.122 0.000 2.364 131 Q HA -0.070 4.270 4.340 0.000 0.000 0.207 131 Q C 1.337 177.262 176.000 -0.125 0.000 0.970 131 Q CA 0.972 56.713 55.803 -0.103 0.000 0.888 131 Q CB -0.723 27.962 28.738 -0.089 0.000 0.951 131 Q HN 0.265 nan 8.270 nan 0.000 0.469 132 N N -0.563 118.047 118.700 -0.151 0.000 2.336 132 N HA 0.117 4.857 4.740 0.000 0.000 0.189 132 N C -0.705 174.704 175.510 -0.167 0.000 1.113 132 N CA 0.272 53.234 53.050 -0.148 0.000 0.858 132 N CB 0.619 39.023 38.487 -0.137 0.000 0.970 132 N HN 0.203 nan 8.380 nan 0.000 0.471 133 L N 1.558 122.674 121.223 -0.178 0.000 2.294 133 L HA 0.436 4.776 4.340 0.000 0.000 0.283 133 L C -0.530 176.224 176.870 -0.194 0.000 1.015 133 L CA -0.446 54.277 54.840 -0.194 0.000 0.831 133 L CB 1.457 43.392 42.059 -0.207 0.000 1.217 133 L HN -0.213 nan 8.230 nan 0.000 0.420 134 L N 5.308 126.415 121.223 -0.194 0.000 2.289 134 L HA 0.570 4.910 4.340 0.000 0.000 0.285 134 L C 0.017 176.740 176.870 -0.245 0.000 1.049 134 L CA -0.568 54.149 54.840 -0.204 0.000 0.804 134 L CB 1.600 43.545 42.059 -0.191 0.000 1.195 134 L HN 0.548 nan 8.230 nan 0.000 0.428 135 I N 0.139 120.555 120.570 -0.257 0.000 2.648 135 I HA 0.599 4.769 4.170 0.000 0.000 0.304 135 I C -0.542 175.464 176.117 -0.186 0.000 1.009 135 I CA -0.742 60.391 61.300 -0.279 0.000 1.114 135 I CB 1.912 39.673 38.000 -0.398 0.000 1.293 135 I HN 0.585 nan 8.210 nan 0.000 0.449 136 N N 1.400 120.022 118.700 -0.130 0.000 2.518 136 N HA 0.342 5.082 4.740 0.000 0.000 0.284 136 N C 0.518 175.999 175.510 -0.049 0.000 1.230 136 N CA -0.242 52.774 53.050 -0.057 0.000 0.941 136 N CB 0.800 39.271 38.487 -0.028 0.000 1.219 136 N HN 0.745 nan 8.380 nan 0.000 0.560 137 T N -3.732 110.830 114.554 0.014 0.000 3.148 137 T HA 0.107 4.457 4.350 0.000 0.000 0.253 137 T C 0.339 175.037 174.700 -0.002 0.000 1.134 137 T CA 0.666 62.765 62.100 -0.002 0.000 1.051 137 T CB -0.393 68.516 68.868 0.067 0.000 0.959 137 T HN 0.639 nan 8.240 nan 0.000 0.525 138 E N 0.589 120.794 120.200 0.007 0.000 2.476 138 E HA 0.437 4.787 4.350 0.000 0.000 0.196 138 E C 1.416 178.027 176.600 0.018 0.000 1.029 138 E CA 0.155 56.562 56.400 0.011 0.000 0.896 138 E CB 0.253 29.962 29.700 0.014 0.000 1.012 138 E HN 0.539 nan 8.360 nan 0.000 0.475 139 G N 0.557 109.376 108.800 0.033 0.000 2.176 139 G HA2 -0.273 3.688 3.960 0.000 0.000 0.232 139 G HA3 -0.273 3.688 3.960 0.000 0.000 0.232 139 G C 0.411 175.417 174.900 0.178 0.000 0.986 139 G CA -0.117 45.037 45.100 0.090 0.000 0.643 139 G HN 0.464 nan 8.290 nan 0.000 0.522 140 A N -0.319 122.553 122.820 0.087 0.000 2.322 140 A HA 0.833 5.153 4.320 0.000 0.000 0.269 140 A C 0.024 177.592 177.584 -0.026 0.000 1.094 140 A CA 0.312 52.381 52.037 0.052 0.000 0.807 140 A CB 0.900 19.898 19.000 -0.003 0.000 1.047 140 A HN 1.500 nan 8.150 nan 0.000 0.487 141 I N 0.161 120.682 120.570 -0.082 0.000 2.619 141 I HA 0.522 4.692 4.170 0.000 0.000 0.292 141 I C -1.005 175.022 176.117 -0.150 0.000 1.100 141 I CA -0.548 60.600 61.300 -0.253 0.000 1.043 141 I CB 1.798 39.477 38.000 -0.536 0.000 1.239 141 I HN 0.692 nan 8.210 nan 0.000 0.420 142 K N 7.352 127.662 120.400 -0.150 0.000 2.371 142 K HA 0.540 4.860 4.320 0.000 0.000 0.251 142 K C -1.367 175.187 176.600 -0.077 0.000 0.934 142 K CA -0.849 55.390 56.287 -0.080 0.000 0.798 142 K CB 2.480 34.950 32.500 -0.051 0.000 1.204 142 K HN 0.510 nan 8.250 nan 0.000 0.427 143 L N 2.234 123.446 121.223 -0.018 0.000 2.455 143 L HA 0.334 4.674 4.340 0.000 0.000 0.272 143 L C 0.231 177.216 176.870 0.192 0.000 1.174 143 L CA 0.032 54.880 54.840 0.012 0.000 0.869 143 L CB 0.551 42.647 42.059 0.061 0.000 1.130 143 L HN 0.765 nan 8.230 nan 0.000 0.474 144 A N 2.030 124.911 122.820 0.101 0.000 2.530 144 A HA 0.577 4.897 4.320 0.000 0.000 0.288 144 A C -0.650 177.004 177.584 0.117 0.000 1.172 144 A CA -0.457 51.669 52.037 0.148 0.000 0.733 144 A CB 1.277 20.236 19.000 -0.068 0.000 1.320 144 A HN 0.699 nan 8.150 nan 0.000 0.419 145 D N -1.331 119.117 120.400 0.081 0.000 3.620 145 D HA -0.140 4.500 4.640 0.000 0.000 0.237 145 D C -0.710 175.524 176.300 -0.110 0.000 1.111 145 D CA 0.636 54.628 54.000 -0.014 0.000 1.070 145 D CB -1.019 39.715 40.800 -0.110 0.000 0.891 145 D HN 0.424 nan 8.370 nan 0.000 0.412 146 F N 0.333 120.228 119.950 -0.091 0.000 2.664 146 F HA 0.306 4.833 4.527 0.000 0.000 0.301 146 F C 2.287 178.032 175.800 -0.092 0.000 1.126 146 F CA 0.310 58.212 58.000 -0.163 0.000 1.373 146 F CB 0.273 39.254 39.000 -0.032 0.000 1.042 146 F HN 0.363 nan 8.300 nan 0.000 0.535 147 G N 0.177 108.995 108.800 0.030 0.000 2.469 147 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 147 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 147 G C 1.483 176.405 174.900 0.037 0.000 1.136 147 G CA 0.792 45.937 45.100 0.075 0.000 0.759 147 G HN 0.426 nan 8.290 nan 0.000 0.562 148 L N 0.454 121.624 121.223 -0.089 0.000 2.728 148 L HA 0.433 4.773 4.340 0.000 0.000 0.238 148 L C 1.478 178.275 176.870 -0.122 0.000 1.143 148 L CA -0.502 54.292 54.840 -0.077 0.000 0.937 148 L CB 0.306 42.294 42.059 -0.118 0.000 1.225 148 L HN 0.215 nan 8.230 nan 0.000 0.507 149 A N 0.831 123.571 122.820 -0.132 0.000 2.445 149 A HA 0.541 4.861 4.320 0.000 0.000 0.242 149 A C -0.032 177.588 177.584 0.059 0.000 1.075 149 A CA 0.062 52.064 52.037 -0.058 0.000 0.777 149 A CB 0.290 19.318 19.000 0.046 0.000 1.013 149 A HN 0.167 nan 8.150 nan 0.000 0.493 150 R N 0.202 120.757 120.500 0.092 0.000 2.686 150 R HA 0.583 4.923 4.340 0.000 0.000 0.283 150 R C -0.517 175.897 176.300 0.191 0.000 0.978 150 R CA -0.439 55.741 56.100 0.132 0.000 0.897 150 R CB 1.742 32.111 30.300 0.114 0.000 1.192 150 R HN 0.879 nan 8.270 nan 0.000 0.457 151 A N 2.901 125.807 122.820 0.143 0.000 2.409 151 A HA 0.336 4.656 4.320 0.000 0.000 0.267 151 A C 0.300 177.966 177.584 0.137 0.000 1.127 151 A CA -0.249 51.837 52.037 0.081 0.000 0.795 151 A CB -0.451 18.563 19.000 0.023 0.000 1.061 151 A HN 0.674 nan 8.150 nan 0.000 0.502 152 F N 1.655 121.639 119.950 0.057 0.000 2.750 152 F HA 0.445 4.972 4.527 0.000 0.000 0.297 152 F C 1.252 177.063 175.800 0.018 0.000 1.138 152 F CA -0.466 57.559 58.000 0.042 0.000 1.346 152 F CB -0.443 38.580 39.000 0.039 0.000 0.965 152 F HN 0.487 nan 8.300 nan 0.000 0.514 153 G N 0.841 109.574 108.800 -0.112 0.000 2.507 153 G HA2 -0.114 3.846 3.960 0.000 0.000 0.221 153 G HA3 -0.114 3.846 3.960 0.000 0.000 0.221 153 G C 0.488 175.397 174.900 0.015 0.000 1.119 153 G CA 1.139 46.198 45.100 -0.069 0.000 0.751 153 G HN 0.317 nan 8.290 nan 0.000 0.574 154 V N 0.591 120.539 119.914 0.057 0.000 2.769 154 V HA 0.403 4.523 4.120 0.000 0.000 0.312 154 V C -2.171 173.975 176.094 0.086 0.000 1.061 154 V CA -1.716 60.616 62.300 0.053 0.000 0.931 154 V CB 2.460 34.313 31.823 0.049 0.000 1.010 154 V HN -0.050 nan 8.190 nan 0.000 0.433 155 P HA 0.123 nan 4.420 nan 0.000 0.268 155 P C -0.847 176.552 177.300 0.165 0.000 1.205 155 P CA -0.054 63.016 63.100 -0.051 0.000 0.771 155 P CB 0.413 31.755 31.700 -0.597 0.000 0.858 156 V N 5.030 125.120 119.914 0.293 0.000 2.408 156 V HA 0.158 4.278 4.120 0.000 0.000 0.267 156 V C 0.978 177.417 176.094 0.575 0.000 1.047 156 V CA -0.165 62.383 62.300 0.413 0.000 0.937 156 V CB -0.044 32.000 31.823 0.368 0.000 0.999 156 V HN 0.476 nan 8.190 nan 0.000 0.472 157 R N 2.927 123.718 120.500 0.486 0.000 2.543 157 R HA 0.318 4.658 4.340 0.000 0.000 0.277 157 R C 0.535 177.021 176.300 0.310 0.000 1.074 157 R CA -0.190 56.089 56.100 0.298 0.000 1.076 157 R CB 0.466 30.871 30.300 0.174 0.000 0.993 157 R HN 0.811 nan 8.270 nan 0.000 0.459 158 T N 0.592 115.173 114.554 0.046 0.000 2.899 158 T HA 0.126 4.476 4.350 0.000 0.000 0.295 158 T C -0.194 174.699 174.700 0.321 0.000 1.033 158 T CA -0.579 61.552 62.100 0.053 0.000 1.084 158 T CB 0.358 69.079 68.868 -0.245 0.000 0.979 158 T HN 0.227 nan 8.240 nan 0.000 0.532 159 Y N 2.715 123.054 120.300 0.065 0.000 2.637 159 Y HA 0.141 4.691 4.550 0.000 0.000 0.350 159 Y C 2.267 178.131 175.900 -0.060 0.000 1.069 159 Y CA -1.150 56.970 58.100 0.033 0.000 1.397 159 Y CB -1.635 36.890 38.460 0.109 0.000 1.163 159 Y HN 0.916 nan 8.280 nan 0.000 0.527 160 T N 0.630 115.165 114.554 -0.032 0.000 2.464 160 T HA -0.282 4.068 4.350 0.000 0.000 0.245 160 T C 0.363 174.934 174.700 -0.215 0.000 1.298 160 T CA 1.784 63.743 62.100 -0.237 0.000 1.152 160 T CB -0.701 67.856 68.868 -0.518 0.000 0.854 160 T HN 0.538 nan 8.240 nan 0.000 0.428 161 H N 2.219 121.343 119.070 0.089 0.000 2.552 161 H HA 0.718 5.275 4.556 0.001 0.000 0.311 161 H C -0.325 175.095 175.328 0.153 0.000 1.071 161 H CA -0.790 55.311 56.048 0.089 0.000 1.307 161 H CB 1.095 30.890 29.762 0.057 0.000 1.416 161 H HN 0.506 nan 8.280 nan 0.000 0.464 162 E N 2.948 123.293 120.200 0.241 0.000 2.145 162 E HA 0.220 4.570 4.350 0.000 0.000 0.262 162 E C -0.871 175.825 176.600 0.160 0.000 0.883 162 E CA -0.577 55.955 56.400 0.218 0.000 0.748 162 E CB 1.247 31.032 29.700 0.143 0.000 1.140 162 E HN 0.321 nan 8.360 nan 0.000 0.417 163 V N 6.127 126.145 119.914 0.172 0.000 3.140 163 V HA 0.226 4.346 4.120 0.000 0.000 0.379 163 V C -0.315 175.819 176.094 0.067 0.000 1.296 163 V CA -0.091 62.272 62.300 0.106 0.000 1.351 163 V CB -0.059 31.823 31.823 0.099 0.000 1.311 163 V HN 0.573 nan 8.190 nan 0.000 0.508 164 V N -0.083 119.863 119.914 0.053 0.000 3.295 164 V HA 0.285 4.405 4.120 0.000 0.000 0.308 164 V C 1.121 177.243 176.094 0.047 0.000 1.068 164 V CA -0.228 62.090 62.300 0.029 0.000 1.062 164 V CB 1.408 33.239 31.823 0.013 0.000 1.162 164 V HN 0.417 nan 8.190 nan 0.000 0.456 165 T N 0.570 115.163 114.554 0.065 0.000 2.855 165 T HA 0.076 4.426 4.350 0.000 0.000 0.322 165 T C 0.658 175.416 174.700 0.097 0.000 1.088 165 T CA 0.129 62.276 62.100 0.078 0.000 1.104 165 T CB 0.245 69.231 68.868 0.197 0.000 0.996 165 T HN 0.515 nan 8.240 nan 0.000 0.549 166 L N 2.382 123.641 121.223 0.061 0.000 2.200 166 L HA 0.280 4.620 4.340 0.000 0.000 0.200 166 L C 1.767 178.785 176.870 0.246 0.000 1.072 166 L CA 1.198 56.114 54.840 0.128 0.000 0.787 166 L CB -0.836 41.293 42.059 0.117 0.000 0.957 166 L HN 0.752 nan 8.230 nan 0.000 0.459 167 W N -0.353 120.890 121.300 -0.096 0.000 2.331 167 W HA -0.201 4.459 4.660 -0.000 0.000 0.291 167 W C 1.762 178.058 176.519 -0.371 0.000 1.214 167 W CA 0.828 57.989 57.345 -0.307 0.000 1.228 167 W CB -1.274 27.828 29.460 -0.597 0.000 1.135 167 W HN 0.264 nan 8.180 nan 0.000 0.537 168 Y N -1.011 119.532 120.300 0.406 0.000 2.555 168 Y HA 0.288 4.838 4.550 0.000 0.000 0.259 168 Y C 1.157 177.290 175.900 0.389 0.000 1.179 168 Y CA -0.712 57.616 58.100 0.380 0.000 1.230 168 Y CB -0.468 38.142 38.460 0.250 0.000 1.146 168 Y HN -0.318 nan 8.280 nan 0.000 0.526 169 R N 1.776 122.479 120.500 0.339 0.000 2.340 169 R HA 0.587 4.927 4.340 0.000 0.000 0.300 169 R C 0.090 176.318 176.300 -0.121 0.000 1.069 169 R CA -0.298 55.898 56.100 0.161 0.000 0.984 169 R CB 0.525 30.879 30.300 0.089 0.000 1.003 169 R HN 0.243 nan 8.270 nan 0.000 0.459 170 A N 6.051 128.681 122.820 -0.317 0.000 2.445 170 A HA 0.233 4.553 4.320 0.000 0.000 0.242 170 A C -1.640 175.576 177.584 -0.613 0.000 1.075 170 A CA -1.312 50.173 52.037 -0.921 0.000 0.777 170 A CB 0.225 18.966 19.000 -0.431 0.000 1.013 170 A HN 0.705 nan 8.150 nan 0.000 0.493 171 P HA -0.167 nan 4.420 nan 0.000 0.221 171 P C 1.025 178.387 177.300 0.102 0.000 1.150 171 P CA 1.357 64.322 63.100 -0.226 0.000 0.800 171 P CB 0.099 31.767 31.700 -0.054 0.000 0.787 172 E N 0.671 120.924 120.200 0.088 0.000 2.106 172 E HA -0.139 4.211 4.350 0.000 0.000 0.192 172 E C 2.065 178.718 176.600 0.087 0.000 0.984 172 E CA 1.005 57.571 56.400 0.277 0.000 0.806 172 E CB -1.269 28.579 29.700 0.246 0.000 0.750 172 E HN 0.290 nan 8.360 nan 0.000 0.458 173 I N 1.134 121.687 120.570 -0.028 0.000 2.286 173 I HA -0.215 3.955 4.170 0.000 0.000 0.245 173 I C 2.643 178.735 176.117 -0.041 0.000 1.104 173 I CA 0.767 62.019 61.300 -0.080 0.000 1.397 173 I CB -0.222 37.727 38.000 -0.085 0.000 1.072 173 I HN -0.013 nan 8.210 nan 0.000 0.417 174 L N -0.070 121.134 121.223 -0.033 0.000 2.131 174 L HA -0.189 4.151 4.340 0.000 0.000 0.210 174 L C 2.084 178.973 176.870 0.031 0.000 1.092 174 L CA 1.219 56.046 54.840 -0.021 0.000 0.759 174 L CB -0.350 41.668 42.059 -0.069 0.000 0.903 174 L HN 0.282 nan 8.230 nan 0.000 0.435 175 L N -0.680 120.593 121.223 0.083 0.000 2.592 175 L HA 0.194 4.534 4.340 0.000 0.000 0.227 175 L C 1.133 178.043 176.870 0.067 0.000 1.127 175 L CA 0.413 55.329 54.840 0.126 0.000 0.884 175 L CB 0.045 42.202 42.059 0.164 0.000 1.065 175 L HN 0.425 nan 8.230 nan 0.000 0.457 176 G N 0.056 108.871 108.800 0.024 0.000 2.140 176 G HA2 -0.261 3.699 3.960 0.000 0.000 0.211 176 G HA3 -0.261 3.699 3.960 0.000 0.000 0.211 176 G C 0.371 175.242 174.900 -0.047 0.000 1.013 176 G CA -0.122 44.968 45.100 -0.017 0.000 0.705 176 G HN 0.407 nan 8.290 nan 0.000 0.508 177 C N -0.923 118.352 119.300 -0.043 0.000 2.745 177 C HA 0.682 5.142 4.460 0.000 0.000 0.387 177 C C 1.995 176.890 174.990 -0.158 0.000 1.312 177 C CA 0.479 59.457 59.018 -0.066 0.000 2.204 177 C CB 1.072 28.815 27.740 0.005 0.000 2.686 177 C HN 0.566 nan 8.230 nan 0.000 0.705 178 K N -0.014 120.264 120.400 -0.204 0.000 2.116 178 K HA 0.097 4.417 4.320 0.000 0.000 0.203 178 K C -0.265 176.001 176.600 -0.558 0.000 1.052 178 K CA 1.038 57.074 56.287 -0.419 0.000 0.952 178 K CB 0.000 32.167 32.500 -0.554 0.000 0.729 178 K HN 0.793 nan 8.250 nan 0.000 0.446 179 Y N -1.049 119.208 120.300 -0.072 0.000 2.524 179 Y HA 0.289 4.839 4.550 0.001 0.000 0.344 179 Y C -0.500 175.311 175.900 -0.148 0.000 1.012 179 Y CA -1.417 56.651 58.100 -0.053 0.000 1.068 179 Y CB 0.843 39.317 38.460 0.023 0.000 1.249 179 Y HN -0.142 nan 8.280 nan 0.000 0.468 180 Y N 0.869 121.269 120.300 0.166 0.000 2.357 180 Y HA 0.372 4.921 4.550 -0.000 0.000 0.340 180 Y C 0.895 176.786 175.900 -0.015 0.000 1.260 180 Y CA 0.435 58.565 58.100 0.049 0.000 1.425 180 Y CB 0.863 39.326 38.460 0.006 0.000 1.326 180 Y HN 0.625 nan 8.280 nan 0.000 0.580 181 S N -1.868 113.885 115.700 0.089 0.000 2.732 181 S HA 0.246 4.716 4.470 0.000 0.000 0.293 181 S C 0.690 175.151 174.600 -0.232 0.000 1.159 181 S CA -0.211 57.910 58.200 -0.131 0.000 0.847 181 S CB 0.931 64.078 63.200 -0.088 0.000 1.169 181 S HN 0.711 nan 8.310 nan 0.000 0.501 182 T N -1.393 112.884 114.554 -0.463 0.000 2.897 182 T HA -0.021 4.329 4.350 0.000 0.000 0.271 182 T C 1.969 176.553 174.700 -0.194 0.000 1.084 182 T CA 1.279 63.031 62.100 -0.579 0.000 1.123 182 T CB -1.054 67.267 68.868 -0.912 0.000 0.865 182 T HN 1.072 nan 8.240 nan 0.000 0.496 183 A N 1.826 124.596 122.820 -0.083 0.000 2.024 183 A HA 0.026 4.346 4.320 0.000 0.000 0.220 183 A C 2.674 180.337 177.584 0.132 0.000 1.164 183 A CA 1.744 53.806 52.037 0.042 0.000 0.643 183 A CB -1.088 17.934 19.000 0.036 0.000 0.806 183 A HN 0.840 nan 8.150 nan 0.000 0.451 184 V N -2.473 117.512 119.914 0.118 0.000 2.667 184 V HA -0.142 3.978 4.120 0.000 0.000 0.252 184 V C 1.576 177.812 176.094 0.237 0.000 1.065 184 V CA 2.176 64.591 62.300 0.192 0.000 1.083 184 V CB -0.687 31.262 31.823 0.211 0.000 0.692 184 V HN 0.376 nan 8.190 nan 0.000 0.468 185 D N 0.627 121.146 120.400 0.198 0.000 2.183 185 D HA -0.003 4.637 4.640 0.000 0.000 0.203 185 D C 2.188 178.609 176.300 0.202 0.000 0.969 185 D CA 1.116 55.241 54.000 0.208 0.000 0.842 185 D CB 0.002 40.972 40.800 0.284 0.000 0.957 185 D HN 0.403 nan 8.370 nan 0.000 0.484 186 I N 0.527 121.232 120.570 0.224 0.000 2.315 186 I HA -0.203 3.967 4.170 0.000 0.000 0.248 186 I C 2.329 178.564 176.117 0.196 0.000 1.117 186 I CA 0.687 62.099 61.300 0.186 0.000 1.404 186 I CB -0.966 37.139 38.000 0.175 0.000 1.071 186 I HN 0.272 nan 8.210 nan 0.000 0.419 187 W N 2.091 123.453 121.300 0.105 0.000 2.358 187 W HA -0.203 4.457 4.660 0.000 0.000 0.303 187 W C 2.429 179.047 176.519 0.165 0.000 1.208 187 W CA 1.748 59.163 57.345 0.118 0.000 1.274 187 W CB -0.245 29.274 29.460 0.098 0.000 1.138 187 W HN 0.102 nan 8.180 nan 0.000 0.515 188 S N 1.279 117.197 115.700 0.363 0.000 2.368 188 S HA -0.202 4.268 4.470 0.000 0.000 0.224 188 S C 1.734 176.420 174.600 0.144 0.000 1.029 188 S CA 1.307 59.696 58.200 0.315 0.000 0.988 188 S CB -0.890 62.463 63.200 0.255 0.000 0.838 188 S HN 0.166 nan 8.310 nan 0.000 0.462 189 L N 2.208 123.481 121.223 0.083 0.000 2.079 189 L HA -0.014 4.326 4.340 0.000 0.000 0.210 189 L C 2.350 179.273 176.870 0.089 0.000 1.081 189 L CA 1.716 56.587 54.840 0.052 0.000 0.752 189 L CB -1.345 40.735 42.059 0.035 0.000 0.896 189 L HN 0.354 nan 8.230 nan 0.000 0.433 190 G N -1.454 107.371 108.800 0.041 0.000 2.446 190 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 190 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 190 G C 1.670 176.529 174.900 -0.067 0.000 1.168 190 G CA 1.062 46.164 45.100 0.003 0.000 0.771 190 G HN 0.523 nan 8.290 nan 0.000 0.551 191 C N 0.437 119.665 119.300 -0.120 0.000 2.401 191 C HA -0.067 4.393 4.460 0.000 0.000 0.276 191 C C 2.836 177.887 174.990 0.102 0.000 1.233 191 C CA 0.710 59.712 59.018 -0.026 0.000 1.753 191 C CB -1.070 26.798 27.740 0.213 0.000 2.029 191 C HN 0.477 nan 8.230 nan 0.000 0.478 192 I N -0.363 120.311 120.570 0.172 0.000 2.233 192 I HA -0.137 4.033 4.170 0.000 0.000 0.243 192 I C 2.486 178.712 176.117 0.182 0.000 1.093 192 I CA 1.241 62.631 61.300 0.151 0.000 1.380 192 I CB -0.657 37.368 38.000 0.042 0.000 1.067 192 I HN 0.219 nan 8.210 nan 0.000 0.413 193 F N 2.591 122.543 119.950 0.003 0.000 2.043 193 F HA -0.344 4.183 4.527 0.000 0.000 0.297 193 F C 2.491 178.264 175.800 -0.044 0.000 1.118 193 F CA 1.653 59.655 58.000 0.004 0.000 1.202 193 F CB -0.953 38.036 39.000 -0.018 0.000 0.965 193 F HN 0.053 nan 8.300 nan 0.000 0.482 194 A N -0.445 122.257 122.820 -0.196 0.000 1.972 194 A HA -0.225 4.096 4.320 0.000 0.000 0.219 194 A C 2.281 179.741 177.584 -0.207 0.000 1.169 194 A CA 1.669 53.491 52.037 -0.359 0.000 0.635 194 A CB -0.980 17.749 19.000 -0.453 0.000 0.810 194 A HN 0.620 nan 8.150 nan 0.000 0.446 195 E N -0.586 119.559 120.200 -0.093 0.000 2.072 195 E HA -0.164 4.186 4.350 0.000 0.000 0.191 195 E C 2.052 178.648 176.600 -0.006 0.000 0.985 195 E CA 1.191 57.565 56.400 -0.042 0.000 0.801 195 E CB -0.198 29.542 29.700 0.067 0.000 0.750 195 E HN 0.651 nan 8.360 nan 0.000 0.452 196 M N 0.090 119.724 119.600 0.057 0.000 2.108 196 M HA -0.182 4.298 4.480 0.000 0.000 0.261 196 M C 2.340 178.656 176.300 0.028 0.000 1.066 196 M CA 1.159 56.505 55.300 0.076 0.000 1.107 196 M CB -0.139 32.569 32.600 0.180 0.000 1.356 196 M HN 0.099 nan 8.290 nan 0.000 0.406 197 V N 0.250 120.167 119.914 0.005 0.000 2.295 197 V HA -0.242 3.878 4.120 0.000 0.000 0.246 197 V C 2.525 178.567 176.094 -0.086 0.000 1.049 197 V CA 2.406 64.679 62.300 -0.045 0.000 1.024 197 V CB -1.123 30.613 31.823 -0.146 0.000 0.648 197 V HN 0.650 nan 8.190 nan 0.000 0.447 198 T N -2.906 111.572 114.554 -0.127 0.000 3.100 198 T HA 0.031 4.382 4.350 0.000 0.000 0.253 198 T C 1.134 175.771 174.700 -0.105 0.000 1.118 198 T CA 0.364 62.385 62.100 -0.133 0.000 1.058 198 T CB -0.145 68.614 68.868 -0.182 0.000 0.953 198 T HN 0.554 nan 8.240 nan 0.000 0.515 199 R N 0.351 120.802 120.500 -0.082 0.000 4.000 199 R HA -0.183 4.157 4.340 0.000 0.000 0.362 199 R C 0.153 176.412 176.300 -0.069 0.000 1.183 199 R CA 1.362 57.421 56.100 -0.069 0.000 1.011 199 R CB -2.128 28.128 30.300 -0.072 0.000 1.501 199 R HN 0.791 nan 8.270 nan 0.000 0.553 200 R N -0.324 120.118 120.500 -0.097 0.000 2.771 200 R HA 0.741 5.082 4.340 0.000 0.000 0.274 200 R C -0.661 175.548 176.300 -0.152 0.000 0.987 200 R CA -0.296 55.739 56.100 -0.108 0.000 0.908 200 R CB 1.523 31.744 30.300 -0.132 0.000 1.213 200 R HN 0.054 nan 8.270 nan 0.000 0.468 201 A N 2.980 125.704 122.820 -0.159 0.000 2.587 201 A HA 0.025 4.345 4.320 0.000 0.000 0.235 201 A C 1.051 178.390 177.584 -0.408 0.000 1.044 201 A CA -0.311 51.578 52.037 -0.247 0.000 0.754 201 A CB 0.059 18.809 19.000 -0.418 0.000 0.968 201 A HN 0.883 nan 8.150 nan 0.000 0.509 202 L N 1.161 122.100 121.223 -0.473 0.000 2.027 202 L HA -0.008 4.332 4.340 0.000 0.000 0.206 202 L C 0.021 176.386 176.870 -0.842 0.000 1.074 202 L CA 1.329 55.703 54.840 -0.777 0.000 0.745 202 L CB -0.101 41.283 42.059 -1.125 0.000 0.898 202 L HN 0.741 nan 8.230 nan 0.000 0.433 203 F N 0.319 120.049 119.950 -0.367 0.000 2.550 203 F HA 0.324 4.851 4.527 0.000 0.000 0.348 203 F C -2.125 173.282 175.800 -0.656 0.000 1.219 203 F CA -2.832 54.950 58.000 -0.363 0.000 1.203 203 F CB 0.358 39.263 39.000 -0.159 0.000 1.436 203 F HN -0.058 nan 8.300 nan 0.000 0.541 204 P HA 0.192 nan 4.420 nan 0.000 0.225 204 P C 0.552 177.440 177.300 -0.686 0.000 1.830 204 P CA 0.213 62.351 63.100 -1.604 0.000 1.051 204 P CB 0.583 31.422 31.700 -1.435 0.000 1.929 205 G N 1.265 109.891 108.800 -0.290 0.000 2.599 205 G HA2 0.121 4.081 3.960 0.000 0.000 0.264 205 G HA3 0.121 4.081 3.960 0.000 0.000 0.264 205 G C 0.254 175.279 174.900 0.208 0.000 1.200 205 G CA -0.301 44.804 45.100 0.008 0.000 0.896 205 G HN 0.214 nan 8.290 nan 0.000 0.536 206 D N -1.339 119.126 120.400 0.108 0.000 2.469 206 D HA 0.181 4.821 4.640 0.000 0.000 0.213 206 D C 0.806 177.141 176.300 0.057 0.000 1.135 206 D CA 0.576 54.644 54.000 0.113 0.000 0.834 206 D CB 0.764 41.608 40.800 0.073 0.000 1.009 206 D HN 0.479 nan 8.370 nan 0.000 0.507 207 S N -1.460 114.256 115.700 0.026 0.000 2.636 207 S HA 0.222 4.692 4.470 0.000 0.000 0.266 207 S C 0.624 175.200 174.600 -0.039 0.000 1.147 207 S CA -0.716 57.479 58.200 -0.008 0.000 0.815 207 S CB 1.951 65.131 63.200 -0.034 0.000 1.119 207 S HN -0.187 nan 8.310 nan 0.000 0.470 208 E N -0.223 119.947 120.200 -0.049 0.000 2.097 208 E HA -0.154 4.196 4.350 0.000 0.000 0.196 208 E C 1.612 178.110 176.600 -0.170 0.000 1.000 208 E CA 1.713 58.067 56.400 -0.076 0.000 0.804 208 E CB -0.225 29.446 29.700 -0.048 0.000 0.740 208 E HN 0.559 nan 8.360 nan 0.000 0.454 209 I N 0.907 121.341 120.570 -0.226 0.000 2.400 209 I HA -0.179 3.992 4.170 0.000 0.000 0.248 209 I C 1.851 177.636 176.117 -0.552 0.000 1.109 209 I CA 1.258 62.292 61.300 -0.442 0.000 1.425 209 I CB 0.010 37.742 38.000 -0.447 0.000 1.094 209 I HN -0.046 nan 8.210 nan 0.000 0.425 210 D N -0.221 119.990 120.400 -0.314 0.000 2.190 210 D HA -0.304 4.336 4.640 0.000 0.000 0.200 210 D C 2.097 178.300 176.300 -0.162 0.000 0.992 210 D CA 1.519 55.401 54.000 -0.195 0.000 0.854 210 D CB 0.005 40.756 40.800 -0.083 0.000 0.936 210 D HN 0.472 nan 8.370 nan 0.000 0.462 211 Q N -0.335 119.362 119.800 -0.173 0.000 2.123 211 Q HA 0.066 4.407 4.340 0.000 0.000 0.196 211 Q C 2.216 178.069 176.000 -0.245 0.000 0.958 211 Q CA 0.798 56.523 55.803 -0.131 0.000 0.841 211 Q CB -0.457 28.248 28.738 -0.055 0.000 0.915 211 Q HN 0.376 nan 8.270 nan 0.000 0.455 212 L N -0.301 120.715 121.223 -0.345 0.000 2.012 212 L HA -0.167 4.173 4.340 0.000 0.000 0.210 212 L C 1.911 178.390 176.870 -0.652 0.000 1.073 212 L CA 1.163 55.656 54.840 -0.579 0.000 0.748 212 L CB -0.363 41.286 42.059 -0.683 0.000 0.891 212 L HN 0.315 nan 8.230 nan 0.000 0.431 213 F N 0.030 119.631 119.950 -0.581 0.000 2.293 213 F HA -0.124 4.403 4.527 0.001 0.000 0.300 213 F C 2.621 178.207 175.800 -0.357 0.000 1.086 213 F CA 0.887 58.660 58.000 -0.379 0.000 1.375 213 F CB -0.852 38.094 39.000 -0.089 0.000 1.045 213 F HN 0.036 nan 8.300 nan 0.000 0.516 214 R N -0.036 120.394 120.500 -0.116 0.000 2.090 214 R HA -0.052 4.288 4.340 0.000 0.000 0.228 214 R C 2.276 178.506 176.300 -0.117 0.000 1.110 214 R CA 0.973 57.007 56.100 -0.111 0.000 0.973 214 R CB -0.355 29.931 30.300 -0.023 0.000 0.869 214 R HN 0.218 nan 8.270 nan 0.000 0.440 215 I N 0.003 120.357 120.570 -0.360 0.000 2.142 215 I HA -0.290 3.881 4.170 0.000 0.000 0.240 215 I C 1.665 177.830 176.117 0.079 0.000 1.078 215 I CA 1.172 62.133 61.300 -0.565 0.000 1.343 215 I CB -0.256 37.415 38.000 -0.549 0.000 1.046 215 I HN 0.071 nan 8.210 nan 0.000 0.405 216 F N 1.685 121.642 119.950 0.012 0.000 2.126 216 F HA -0.186 4.341 4.527 0.001 0.000 0.299 216 F C 2.628 178.422 175.800 -0.010 0.000 1.096 216 F CA 1.312 59.401 58.000 0.150 0.000 1.255 216 F CB -1.158 38.009 39.000 0.278 0.000 0.997 216 F HN 0.212 nan 8.300 nan 0.000 0.479 217 R N -1.330 119.032 120.500 -0.229 0.000 2.280 217 R HA -0.012 4.328 4.340 0.000 0.000 0.207 217 R C 1.497 177.702 176.300 -0.159 0.000 1.043 217 R CA 1.453 57.236 56.100 -0.528 0.000 1.006 217 R CB -0.959 28.692 30.300 -1.082 0.000 0.885 217 R HN 0.120 nan 8.270 nan 0.000 0.467 218 T N 0.800 115.370 114.554 0.026 0.000 3.046 218 T HA 0.248 4.598 4.350 0.000 0.000 0.242 218 T C 1.500 176.281 174.700 0.135 0.000 1.018 218 T CA 0.292 62.433 62.100 0.069 0.000 1.131 218 T CB 0.233 69.216 68.868 0.193 0.000 0.904 218 T HN 0.090 nan 8.240 nan 0.000 0.459 219 L N 0.568 121.928 121.223 0.229 0.000 2.585 219 L HA 0.405 4.745 4.340 0.000 0.000 0.226 219 L C 1.050 178.126 176.870 0.343 0.000 1.113 219 L CA -0.216 54.788 54.840 0.274 0.000 0.876 219 L CB -0.116 42.048 42.059 0.174 0.000 1.072 219 L HN 0.391 nan 8.230 nan 0.000 0.468 220 G N 0.407 109.395 108.800 0.314 0.000 2.777 220 G HA2 -0.192 3.769 3.960 0.000 0.000 0.686 220 G HA3 -0.192 3.769 3.960 0.000 0.000 0.686 220 G C -0.254 174.756 174.900 0.184 0.000 1.177 220 G CA -0.834 44.427 45.100 0.268 0.000 0.775 220 G HN -0.062 nan 8.290 nan 0.000 0.613 221 T N 5.152 119.711 114.554 0.008 0.000 2.853 221 T HA 0.460 4.810 4.350 0.000 0.000 0.298 221 T C -1.153 173.284 174.700 -0.438 0.000 0.978 221 T CA 0.269 62.088 62.100 -0.468 0.000 1.152 221 T CB 1.054 69.723 68.868 -0.332 0.000 0.914 221 T HN 0.646 nan 8.240 nan 0.000 0.539 222 P HA 0.384 nan 4.420 nan 0.000 0.274 222 P C -0.941 176.209 177.300 -0.250 0.000 1.237 222 P CA -0.450 62.344 63.100 -0.509 0.000 0.793 222 P CB 0.890 32.154 31.700 -0.725 0.000 0.977 223 D N -1.376 118.937 120.400 -0.145 0.000 2.798 223 D HA 0.151 4.791 4.640 0.000 0.000 0.308 223 D C 0.717 176.959 176.300 -0.097 0.000 1.187 223 D CA -0.574 53.346 54.000 -0.132 0.000 1.033 223 D CB 0.057 40.810 40.800 -0.078 0.000 1.445 223 D HN 0.152 nan 8.370 nan 0.000 0.550 224 E N -0.484 119.650 120.200 -0.110 0.000 2.338 224 E HA -0.036 4.314 4.350 0.000 0.000 0.197 224 E C 1.900 178.505 176.600 0.009 0.000 1.007 224 E CA 0.502 56.858 56.400 -0.073 0.000 0.849 224 E CB 0.028 29.672 29.700 -0.094 0.000 0.774 224 E HN 0.310 nan 8.360 nan 0.000 0.506 225 V N 1.061 120.984 119.914 0.015 0.000 2.283 225 V HA -0.211 3.909 4.120 0.000 0.000 0.243 225 V C 2.553 178.702 176.094 0.091 0.000 1.039 225 V CA 1.553 63.879 62.300 0.043 0.000 1.016 225 V CB -0.547 31.295 31.823 0.032 0.000 0.650 225 V HN 0.096 nan 8.190 nan 0.000 0.449 226 V N -2.619 117.357 119.914 0.104 0.000 2.427 226 V HA -0.119 4.001 4.120 0.000 0.000 0.248 226 V C 0.988 177.258 176.094 0.293 0.000 1.051 226 V CA 1.108 63.509 62.300 0.168 0.000 1.048 226 V CB -0.443 31.464 31.823 0.139 0.000 0.666 226 V HN 0.680 nan 8.190 nan 0.000 0.456 227 W N 2.478 123.786 121.300 0.013 0.000 2.330 227 W HA 0.524 5.184 4.660 -0.000 0.000 0.286 227 W C -3.231 173.272 176.519 -0.026 0.000 1.019 227 W CA -3.538 53.822 57.345 0.025 0.000 1.485 227 W CB 0.563 30.016 29.460 -0.011 0.000 1.457 227 W HN 0.069 nan 8.180 nan 0.000 0.359 228 P HA 0.183 nan 4.420 nan 0.000 0.261 228 P C 0.977 178.277 177.300 0.001 0.000 1.173 228 P CA 2.592 65.744 63.100 0.086 0.000 0.760 228 P CB 0.726 32.493 31.700 0.112 0.000 0.783 229 G N 1.522 110.235 108.800 -0.144 0.000 2.268 229 G HA2 -0.338 3.622 3.960 0.000 0.000 0.240 229 G HA3 -0.338 3.622 3.960 0.000 0.000 0.240 229 G C 0.950 175.551 174.900 -0.498 0.000 1.010 229 G CA 0.277 45.232 45.100 -0.242 0.000 0.618 229 G HN 0.383 nan 8.290 nan 0.000 0.516 230 V N 1.058 120.501 119.914 -0.785 0.000 2.332 230 V HA -0.162 3.958 4.120 0.000 0.000 0.248 230 V C 3.028 178.591 176.094 -0.885 0.000 1.055 230 V CA 3.216 64.846 62.300 -1.117 0.000 1.038 230 V CB -1.830 29.337 31.823 -1.094 0.000 0.651 230 V HN 0.974 nan 8.190 nan 0.000 0.450 231 T N -1.422 112.613 114.554 -0.865 0.000 3.072 231 T HA -0.034 4.316 4.350 0.000 0.000 0.266 231 T C 1.405 175.832 174.700 -0.455 0.000 1.127 231 T CA 1.105 62.561 62.100 -1.074 0.000 1.107 231 T CB -0.382 68.073 68.868 -0.688 0.000 0.910 231 T HN 0.555 nan 8.240 nan 0.000 0.513 232 S N 0.807 116.311 115.700 -0.327 0.000 2.614 232 S HA 0.408 4.878 4.470 0.000 0.000 0.230 232 S C 0.403 174.924 174.600 -0.132 0.000 0.952 232 S CA -0.479 57.619 58.200 -0.169 0.000 0.949 232 S CB -0.395 62.726 63.200 -0.132 0.000 0.786 232 S HN 0.467 nan 8.310 nan 0.000 0.478 233 M N 2.164 121.666 119.600 -0.162 0.000 2.211 233 M HA 0.215 4.695 4.480 0.000 0.000 0.356 233 M C -1.675 174.627 176.300 0.003 0.000 1.216 233 M CA -2.178 53.068 55.300 -0.090 0.000 1.134 233 M CB 0.605 33.118 32.600 -0.145 0.000 1.564 233 M HN -0.106 nan 8.290 nan 0.000 0.463 234 P HA -0.217 nan 4.420 nan 0.000 0.218 234 P C 0.223 177.540 177.300 0.029 0.000 1.154 234 P CA 1.543 64.644 63.100 0.001 0.000 0.872 234 P CB 0.152 31.842 31.700 -0.017 0.000 0.790 235 D N -3.652 116.788 120.400 0.067 0.000 2.363 235 D HA 0.030 4.670 4.640 0.000 0.000 0.214 235 D C 0.178 176.575 176.300 0.162 0.000 1.093 235 D CA -0.229 53.826 54.000 0.092 0.000 0.837 235 D CB -0.262 40.593 40.800 0.091 0.000 0.948 235 D HN 0.226 nan 8.370 nan 0.000 0.507 236 Y N 2.112 122.433 120.300 0.036 0.000 2.442 236 Y HA 0.136 4.686 4.550 0.000 0.000 0.330 236 Y C -0.114 175.582 175.900 -0.341 0.000 1.129 236 Y CA 0.086 58.183 58.100 -0.005 0.000 1.365 236 Y CB 0.437 38.870 38.460 -0.044 0.000 1.233 236 Y HN -0.367 nan 8.280 nan 0.000 0.529 237 K N 8.286 127.604 120.400 -1.803 0.000 2.426 237 K HA 0.259 4.579 4.320 0.000 0.000 0.254 237 K C -2.067 173.642 176.600 -1.484 0.000 0.936 237 K CA -1.915 53.548 56.287 -1.372 0.000 0.801 237 K CB 1.879 33.726 32.500 -1.089 0.000 1.139 237 K HN 0.389 nan 8.250 nan 0.000 0.424 238 P HA -0.195 nan 4.420 nan 0.000 0.226 238 P C 0.662 177.789 177.300 -0.288 0.000 1.146 238 P CA 1.147 64.065 63.100 -0.302 0.000 0.773 238 P CB 0.237 31.873 31.700 -0.106 0.000 0.772 239 S N -2.133 113.354 115.700 -0.354 0.000 2.562 239 S HA 0.016 4.486 4.470 0.000 0.000 0.221 239 S C 0.688 175.248 174.600 -0.067 0.000 0.975 239 S CA -0.536 57.556 58.200 -0.179 0.000 0.918 239 S CB -1.063 62.063 63.200 -0.123 0.000 0.772 239 S HN -0.194 nan 8.310 nan 0.000 0.531 240 F N 4.198 124.059 119.950 -0.148 0.000 2.604 240 F HA 0.212 4.738 4.527 -0.000 0.000 0.390 240 F C -1.786 173.850 175.800 -0.275 0.000 1.053 240 F CA -2.371 55.560 58.000 -0.116 0.000 1.256 240 F CB -0.673 38.297 39.000 -0.051 0.000 0.996 240 F HN 0.137 nan 8.300 nan 0.000 0.564 241 P HA 0.008 nan 4.420 nan 0.000 0.269 241 P C -0.500 176.416 177.300 -0.640 0.000 1.215 241 P CA -0.204 62.510 63.100 -0.642 0.000 0.780 241 P CB 0.567 31.514 31.700 -1.255 0.000 0.898 242 K N 2.232 122.309 120.400 -0.539 0.000 2.347 242 K HA 0.272 4.592 4.320 0.000 0.000 0.262 242 K C -0.377 176.036 176.600 -0.312 0.000 1.052 242 K CA -0.102 55.997 56.287 -0.313 0.000 0.946 242 K CB 0.294 32.687 32.500 -0.178 0.000 1.220 242 K HN 0.513 nan 8.250 nan 0.000 0.450 243 W N 0.718 121.982 121.300 -0.061 0.000 2.509 243 W HA 0.534 5.194 4.660 -0.000 0.000 0.351 243 W C 0.354 176.869 176.519 -0.007 0.000 1.107 243 W CA -1.181 56.150 57.345 -0.024 0.000 1.264 243 W CB 1.378 30.840 29.460 0.002 0.000 1.312 243 W HN 0.400 nan 8.180 nan 0.000 0.608 244 A N 2.276 125.262 122.820 0.275 0.000 2.304 244 A HA 0.478 4.798 4.320 0.000 0.000 0.301 244 A C 0.216 177.899 177.584 0.165 0.000 1.132 244 A CA -0.658 51.478 52.037 0.164 0.000 0.819 244 A CB 0.499 19.571 19.000 0.121 0.000 1.094 244 A HN 0.653 nan 8.150 nan 0.000 0.492 245 R N 1.235 121.821 120.500 0.143 0.000 2.570 245 R HA 0.091 4.431 4.340 0.000 0.000 0.277 245 R C -0.274 176.100 176.300 0.124 0.000 1.039 245 R CA 0.296 56.488 56.100 0.153 0.000 1.065 245 R CB 0.272 30.664 30.300 0.152 0.000 0.964 245 R HN 0.837 nan 8.270 nan 0.000 0.428 246 Q N 1.783 121.654 119.800 0.118 0.000 2.230 246 Q HA 0.052 4.392 4.340 0.000 0.000 0.248 246 Q C -0.819 175.249 176.000 0.114 0.000 0.915 246 Q CA -0.639 55.207 55.803 0.072 0.000 0.900 246 Q CB 1.355 30.095 28.738 0.003 0.000 1.229 246 Q HN 0.536 nan 8.270 nan 0.000 0.439 247 D N 1.252 121.700 120.400 0.081 0.000 2.450 247 D HA -0.065 4.575 4.640 0.000 0.000 0.247 247 D C 0.375 176.750 176.300 0.126 0.000 1.162 247 D CA 0.340 54.406 54.000 0.110 0.000 0.879 247 D CB 0.445 41.278 40.800 0.055 0.000 1.163 247 D HN 0.415 nan 8.370 nan 0.000 0.472 248 F N 1.666 121.581 119.950 -0.058 0.000 2.346 248 F HA -0.202 4.325 4.527 0.000 0.000 0.301 248 F C 2.484 178.223 175.800 -0.102 0.000 1.070 248 F CA 0.867 58.811 58.000 -0.093 0.000 1.407 248 F CB -0.286 38.651 39.000 -0.105 0.000 1.072 248 F HN 0.316 nan 8.300 nan 0.000 0.543 249 S N -1.008 114.723 115.700 0.052 0.000 2.461 249 S HA -0.063 4.408 4.470 0.000 0.000 0.228 249 S C 1.824 176.390 174.600 -0.056 0.000 1.005 249 S CA 0.442 58.638 58.200 -0.006 0.000 0.942 249 S CB -0.101 63.104 63.200 0.009 0.000 0.776 249 S HN 0.367 nan 8.310 nan 0.000 0.514 250 K N 1.044 121.403 120.400 -0.069 0.000 2.243 250 K HA 0.157 4.477 4.320 0.000 0.000 0.201 250 K C 1.940 178.440 176.600 -0.166 0.000 1.051 250 K CA 0.620 56.848 56.287 -0.098 0.000 0.970 250 K CB -0.243 32.212 32.500 -0.076 0.000 0.755 250 K HN 0.256 nan 8.250 nan 0.000 0.465 251 V N 1.567 121.333 119.914 -0.247 0.000 2.302 251 V HA -0.103 4.017 4.120 0.000 0.000 0.243 251 V C 1.374 177.255 176.094 -0.356 0.000 1.036 251 V CA 1.125 63.202 62.300 -0.372 0.000 1.020 251 V CB -0.043 31.396 31.823 -0.639 0.000 0.657 251 V HN 0.111 nan 8.190 nan 0.000 0.453 252 V N -2.674 117.038 119.914 -0.336 0.000 2.260 252 V HA 0.420 4.540 4.120 0.000 0.000 0.263 252 V C -1.944 174.045 176.094 -0.176 0.000 1.036 252 V CA -1.583 60.549 62.300 -0.280 0.000 0.874 252 V CB 0.390 32.000 31.823 -0.355 0.000 1.116 252 V HN 0.212 nan 8.190 nan 0.000 0.454 253 P HA -0.034 nan 4.420 nan 0.000 0.215 253 P C -1.225 176.036 177.300 -0.065 0.000 1.157 253 P CA 1.831 64.878 63.100 -0.088 0.000 0.874 253 P CB -0.947 30.704 31.700 -0.081 0.000 0.790 254 P HA -0.042 nan 4.420 nan 0.000 0.228 254 P C 0.197 177.491 177.300 -0.010 0.000 1.151 254 P CA 0.634 63.714 63.100 -0.034 0.000 0.770 254 P CB -0.132 31.548 31.700 -0.034 0.000 0.786 255 L N 0.990 122.193 121.223 -0.034 0.000 2.350 255 L HA 0.216 4.556 4.340 0.000 0.000 0.275 255 L C 0.575 177.459 176.870 0.024 0.000 1.099 255 L CA -0.721 54.114 54.840 -0.008 0.000 0.808 255 L CB 0.393 42.384 42.059 -0.114 0.000 1.149 255 L HN -0.097 nan 8.230 nan 0.000 0.442 256 D N 1.722 122.173 120.400 0.085 0.000 2.398 256 D HA 0.043 4.683 4.640 0.000 0.000 0.264 256 D C 0.676 177.012 176.300 0.059 0.000 1.263 256 D CA -0.105 53.943 54.000 0.079 0.000 1.037 256 D CB 0.368 41.239 40.800 0.118 0.000 1.101 256 D HN 0.540 nan 8.370 nan 0.000 0.551 257 E N -0.978 119.258 120.200 0.060 0.000 2.072 257 E HA -0.125 4.225 4.350 0.000 0.000 0.191 257 E C 1.415 178.051 176.600 0.060 0.000 0.985 257 E CA 1.123 57.549 56.400 0.043 0.000 0.801 257 E CB -0.015 29.706 29.700 0.035 0.000 0.750 257 E HN 0.380 nan 8.360 nan 0.000 0.452 258 D N -0.430 120.042 120.400 0.119 0.000 2.149 258 D HA -0.117 4.523 4.640 0.000 0.000 0.198 258 D C 1.913 178.255 176.300 0.071 0.000 0.990 258 D CA 1.358 55.482 54.000 0.207 0.000 0.839 258 D CB -0.517 40.463 40.800 0.301 0.000 0.948 258 D HN 0.294 nan 8.370 nan 0.000 0.460 259 G N 0.219 108.955 108.800 -0.108 0.000 2.403 259 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 259 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 259 G C 1.710 176.433 174.900 -0.296 0.000 1.154 259 G CA 0.097 44.836 45.100 -0.602 0.000 0.784 259 G HN 0.205 nan 8.290 nan 0.000 0.538 260 R N 0.391 120.812 120.500 -0.132 0.000 2.115 260 R HA -0.027 4.313 4.340 0.000 0.000 0.230 260 R C 2.844 179.056 176.300 -0.147 0.000 1.111 260 R CA 1.285 57.352 56.100 -0.055 0.000 0.976 260 R CB -0.262 30.048 30.300 0.017 0.000 0.870 260 R HN 0.442 nan 8.270 nan 0.000 0.445 261 S N 0.883 116.525 115.700 -0.096 0.000 2.387 261 S HA -0.088 4.382 4.470 0.000 0.000 0.226 261 S C 1.909 176.431 174.600 -0.131 0.000 1.026 261 S CA 0.630 58.789 58.200 -0.068 0.000 0.972 261 S CB -0.018 63.250 63.200 0.114 0.000 0.814 261 S HN 0.232 nan 8.310 nan 0.000 0.477 262 L N 1.266 122.291 121.223 -0.331 0.000 2.072 262 L HA 0.209 4.549 4.340 0.000 0.000 0.205 262 L C 2.164 178.938 176.870 -0.160 0.000 1.079 262 L CA 1.611 56.145 54.840 -0.509 0.000 0.752 262 L CB -0.911 40.667 42.059 -0.802 0.000 0.906 262 L HN 0.438 nan 8.230 nan 0.000 0.436 263 L N -0.397 120.782 121.223 -0.075 0.000 2.083 263 L HA -0.168 4.172 4.340 0.000 0.000 0.209 263 L C 2.667 179.535 176.870 -0.005 0.000 1.083 263 L CA 2.110 56.958 54.840 0.015 0.000 0.752 263 L CB -0.809 41.202 42.059 -0.080 0.000 0.899 263 L HN 0.601 nan 8.230 nan 0.000 0.433 264 S N -1.894 113.669 115.700 -0.229 0.000 2.428 264 S HA -0.186 4.284 4.470 0.000 0.000 0.230 264 S C 1.825 176.341 174.600 -0.140 0.000 1.014 264 S CA 0.896 58.837 58.200 -0.431 0.000 0.957 264 S CB -0.505 62.123 63.200 -0.954 0.000 0.784 264 S HN 0.666 nan 8.310 nan 0.000 0.499 265 Q N 0.500 120.257 119.800 -0.072 0.000 2.123 265 Q HA 0.163 4.503 4.340 0.000 0.000 0.199 265 Q C 2.116 178.158 176.000 0.070 0.000 0.966 265 Q CA 1.313 57.136 55.803 0.035 0.000 0.845 265 Q CB -0.352 28.407 28.738 0.037 0.000 0.907 265 Q HN 0.616 nan 8.270 nan 0.000 0.439 266 M N -0.010 119.613 119.600 0.037 0.000 2.476 266 M HA -0.057 4.423 4.480 0.000 0.000 0.262 266 M C 0.948 177.260 176.300 0.019 0.000 1.079 266 M CA 1.038 56.370 55.300 0.052 0.000 1.104 266 M CB 0.299 32.928 32.600 0.048 0.000 1.409 266 M HN 0.126 nan 8.290 nan 0.000 0.467 267 L N -1.349 119.856 121.223 -0.030 0.000 2.965 267 L HA 0.204 4.544 4.340 0.000 0.000 0.254 267 L C 0.458 177.363 176.870 0.058 0.000 1.220 267 L CA -0.475 54.287 54.840 -0.130 0.000 1.023 267 L CB -0.409 41.448 42.059 -0.336 0.000 1.355 267 L HN 0.173 nan 8.230 nan 0.000 0.545 268 H N 0.175 119.273 119.070 0.046 0.000 3.125 268 H HA -0.105 4.451 4.556 0.000 0.000 0.310 268 H C 0.609 175.951 175.328 0.022 0.000 0.980 268 H CA 0.984 57.052 56.048 0.034 0.000 1.422 268 H CB 0.703 30.474 29.762 0.015 0.000 1.432 268 H HN 0.141 nan 8.280 nan 0.000 0.577 269 Y N 1.731 121.947 120.300 -0.140 0.000 2.151 269 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 269 Y C 1.512 176.856 175.900 -0.927 0.000 1.166 269 Y CA 1.729 59.589 58.100 -0.399 0.000 1.163 269 Y CB 0.012 38.310 38.460 -0.270 0.000 0.974 269 Y HN 0.574 nan 8.280 nan 0.000 0.511 270 D N 0.895 121.120 120.400 -0.292 0.000 2.339 270 D HA 0.057 4.697 4.640 0.000 0.000 0.241 270 D C -1.858 174.301 176.300 -0.235 0.000 1.183 270 D CA -2.492 51.141 54.000 -0.612 0.000 0.859 270 D CB 1.251 41.986 40.800 -0.109 0.000 1.067 270 D HN 0.038 nan 8.370 nan 0.000 0.484 271 P HA -0.131 nan 4.420 nan 0.000 0.220 271 P C 0.867 178.143 177.300 -0.038 0.000 1.148 271 P CA 0.580 63.635 63.100 -0.075 0.000 0.803 271 P CB 0.435 32.119 31.700 -0.028 0.000 0.782 272 N N 0.215 118.900 118.700 -0.025 0.000 2.272 272 N HA -0.124 4.616 4.740 0.000 0.000 0.185 272 N C 1.366 176.829 175.510 -0.079 0.000 1.014 272 N CA 1.100 54.136 53.050 -0.024 0.000 0.870 272 N CB -0.162 38.335 38.487 0.017 0.000 0.975 272 N HN 0.276 nan 8.380 nan 0.000 0.433 273 K N 0.319 120.614 120.400 -0.174 0.000 2.360 273 K HA 0.098 4.418 4.320 0.000 0.000 0.196 273 K C 0.653 177.061 176.600 -0.319 0.000 1.049 273 K CA -0.217 55.866 56.287 -0.340 0.000 1.049 273 K CB 0.800 32.854 32.500 -0.742 0.000 0.881 273 K HN 0.115 nan 8.250 nan 0.000 0.542 274 R N 1.889 122.306 120.500 -0.139 0.000 2.537 274 R HA 0.133 4.473 4.340 0.000 0.000 0.280 274 R C 0.098 176.411 176.300 0.021 0.000 1.058 274 R CA -0.064 56.048 56.100 0.021 0.000 1.057 274 R CB 0.252 30.613 30.300 0.103 0.000 0.973 274 R HN 0.049 nan 8.270 nan 0.000 0.438 275 I N 3.121 123.724 120.570 0.054 0.000 2.754 275 I HA -0.051 4.119 4.170 0.000 0.000 0.285 275 I C 0.370 176.538 176.117 0.084 0.000 1.166 275 I CA 0.426 61.764 61.300 0.064 0.000 1.417 275 I CB 0.889 38.940 38.000 0.084 0.000 1.382 275 I HN 0.836 nan 8.210 nan 0.000 0.588 276 S N 5.532 121.284 115.700 0.087 0.000 2.652 276 S HA 0.441 4.911 4.470 0.000 0.000 0.270 276 S C 0.940 175.618 174.600 0.130 0.000 1.243 276 S CA -0.146 58.118 58.200 0.107 0.000 0.999 276 S CB 1.704 64.960 63.200 0.093 0.000 0.973 276 S HN 0.784 nan 8.310 nan 0.000 0.544 277 A N 1.400 124.315 122.820 0.158 0.000 1.933 277 A HA -0.031 4.289 4.320 0.000 0.000 0.218 277 A C 2.185 179.825 177.584 0.094 0.000 1.175 277 A CA 1.609 53.714 52.037 0.113 0.000 0.628 277 A CB -0.949 18.095 19.000 0.074 0.000 0.814 277 A HN 0.924 nan 8.150 nan 0.000 0.444 278 K N -0.500 119.961 120.400 0.102 0.000 2.063 278 K HA -0.137 4.183 4.320 0.000 0.000 0.208 278 K C 2.129 178.795 176.600 0.110 0.000 1.048 278 K CA 1.386 57.727 56.287 0.091 0.000 0.928 278 K CB -0.257 32.297 32.500 0.090 0.000 0.713 278 K HN 0.454 nan 8.250 nan 0.000 0.442 279 A N 0.389 123.281 122.820 0.120 0.000 1.970 279 A HA 0.063 4.383 4.320 0.000 0.000 0.216 279 A C 2.193 179.896 177.584 0.199 0.000 1.170 279 A CA 1.273 53.393 52.037 0.139 0.000 0.645 279 A CB -0.449 18.621 19.000 0.116 0.000 0.816 279 A HN 0.355 nan 8.150 nan 0.000 0.447 280 A N -0.077 122.866 122.820 0.204 0.000 1.978 280 A HA -0.070 4.250 4.320 0.000 0.000 0.220 280 A C 2.052 179.900 177.584 0.440 0.000 1.170 280 A CA 1.446 53.657 52.037 0.290 0.000 0.636 280 A CB -0.535 18.605 19.000 0.234 0.000 0.810 280 A HN 0.476 nan 8.150 nan 0.000 0.448 281 L N -1.233 120.166 121.223 0.294 0.000 2.291 281 L HA -0.090 4.250 4.340 0.000 0.000 0.214 281 L C 2.885 180.000 176.870 0.409 0.000 1.120 281 L CA 0.704 55.717 54.840 0.288 0.000 0.799 281 L CB -0.328 41.784 42.059 0.087 0.000 0.925 281 L HN 0.442 nan 8.230 nan 0.000 0.446 282 A N -1.802 121.209 122.820 0.319 0.000 2.066 282 A HA -0.138 4.182 4.320 0.000 0.000 0.218 282 A C 1.164 178.925 177.584 0.295 0.000 1.157 282 A CA 0.239 52.434 52.037 0.263 0.000 0.670 282 A CB -0.632 18.471 19.000 0.171 0.000 0.804 282 A HN 0.336 nan 8.150 nan 0.000 0.453 283 H N 0.764 120.006 119.070 0.286 0.000 3.064 283 H HA 0.011 4.568 4.556 0.000 0.000 0.329 283 H C -1.500 173.915 175.328 0.144 0.000 1.020 283 H CA -0.562 55.600 56.048 0.191 0.000 1.402 283 H CB 1.009 30.869 29.762 0.164 0.000 1.379 283 H HN 0.097 nan 8.280 nan 0.000 0.594 284 P HA -0.186 nan 4.420 nan 0.000 0.223 284 P C 1.460 178.805 177.300 0.076 0.000 1.144 284 P CA 0.769 63.849 63.100 -0.035 0.000 0.783 284 P CB -0.256 31.366 31.700 -0.130 0.000 0.771 285 F N 0.185 120.166 119.950 0.053 0.000 2.250 285 F HA -0.138 4.389 4.527 0.000 0.000 0.301 285 F C 1.445 177.009 175.800 -0.393 0.000 1.077 285 F CA 1.159 59.026 58.000 -0.221 0.000 1.348 285 F CB -0.703 37.999 39.000 -0.498 0.000 1.040 285 F HN -0.228 nan 8.300 nan 0.000 0.509 286 F N -0.130 119.832 119.950 0.021 0.000 2.765 286 F HA 0.111 4.638 4.527 0.000 0.000 0.302 286 F C 2.188 177.815 175.800 -0.288 0.000 1.111 286 F CA 0.170 58.025 58.000 -0.242 0.000 1.359 286 F CB -1.022 37.868 39.000 -0.184 0.000 1.097 286 F HN -0.009 nan 8.300 nan 0.000 0.577 287 Q N 0.414 120.178 119.800 -0.060 0.000 2.124 287 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 287 Q C 0.900 176.837 176.000 -0.105 0.000 0.977 287 Q CA 1.616 57.386 55.803 -0.056 0.000 0.850 287 Q CB -0.091 28.625 28.738 -0.037 0.000 0.901 287 Q HN 0.400 nan 8.270 nan 0.000 0.429 288 D N -0.795 119.517 120.400 -0.147 0.000 2.525 288 D HA 0.031 4.671 4.640 0.000 0.000 0.229 288 D C -0.042 176.146 176.300 -0.186 0.000 1.202 288 D CA -0.265 53.646 54.000 -0.147 0.000 0.828 288 D CB -0.173 40.551 40.800 -0.127 0.000 1.008 288 D HN -0.061 nan 8.370 nan 0.000 0.493 289 V N 1.460 121.230 119.914 -0.241 0.000 2.655 289 V HA 0.311 4.431 4.120 0.000 0.000 0.300 289 V C 0.527 176.505 176.094 -0.193 0.000 1.044 289 V CA 0.710 62.851 62.300 -0.265 0.000 1.095 289 V CB 0.761 32.297 31.823 -0.477 0.000 0.952 289 V HN 0.584 nan 8.190 nan 0.000 0.485 290 T N 3.883 118.355 114.554 -0.136 0.000 2.678 290 T HA 0.552 4.902 4.350 0.000 0.000 0.260 290 T C -0.253 174.415 174.700 -0.055 0.000 0.932 290 T CA -0.770 61.279 62.100 -0.085 0.000 1.043 290 T CB 1.524 70.349 68.868 -0.070 0.000 1.413 290 T HN 0.477 nan 8.240 nan 0.000 0.568 291 K N 2.454 122.832 120.400 -0.036 0.000 3.207 291 K HA 0.329 4.649 4.320 0.000 0.000 0.166 291 K C -2.692 173.890 176.600 -0.029 0.000 1.079 291 K CA -1.349 54.928 56.287 -0.018 0.000 0.818 291 K CB 0.812 33.315 32.500 0.005 0.000 0.967 291 K HN 0.526 nan 8.250 nan 0.000 0.594 292 P HA 0.124 nan 4.420 nan 0.000 0.274 292 P C -0.075 177.194 177.300 -0.051 0.000 1.237 292 P CA -0.506 62.564 63.100 -0.050 0.000 0.793 292 P CB 0.883 32.545 31.700 -0.063 0.000 0.977 293 V N -1.238 118.660 119.914 -0.027 0.000 2.630 293 V HA 0.629 4.749 4.120 0.000 0.000 0.305 293 V C -2.414 173.678 176.094 -0.003 0.000 1.046 293 V CA -2.319 59.969 62.300 -0.020 0.000 0.934 293 V CB 0.992 32.807 31.823 -0.014 0.000 1.003 293 V HN 0.464 nan 8.190 nan 0.000 0.451 294 P HA 0.171 nan 4.420 nan 0.000 0.275 294 P C -0.892 176.470 177.300 0.104 0.000 1.227 294 P CA 0.071 63.183 63.100 0.019 0.000 0.781 294 P CB 0.398 31.871 31.700 -0.378 0.000 0.906 295 H N 3.740 122.896 119.070 0.142 0.000 2.911 295 H HA 0.275 4.831 4.556 0.000 0.000 0.273 295 H C -0.674 174.740 175.328 0.143 0.000 1.157 295 H CA -0.265 55.848 56.048 0.109 0.000 1.402 295 H CB -0.248 29.577 29.762 0.106 0.000 1.463 295 H HN 0.165 nan 8.280 nan 0.000 0.475 296 L N 0.000 121.368 121.223 0.242 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.892 54.840 0.087 0.000 0.813 296 L CB 0.000 41.916 42.059 -0.238 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502