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 1w23_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKQVFNFNAG PSALPKPALE RAQKELLNFN DTQMSVMELS HRSQSYEEVH DATA SEQUENCE EQAQNLLREL LQIPNDYQIL FLQGGASLQF TMLPMNLLTK GTIGNYVLTG DATA SEQUENCE SWSEKALKEA KLLGETHIAA STKANSYQSI PDFSEFQLNE NDAYLHITSN DATA SEQUENCE NTIYGTQYQN FPEINHAPLI ADMSSDILSR PLKVNQFGMI YAGAQKNLGP DATA SEQUENCE SGVTVVIVKK DLLNTKVEQV PTMLQYATHI KSDSLYNTPP TFSIYMLRNV DATA SEQUENCE LDWIKDLGGA EAIAKQNEEK AKIIYDTIDE SNGFYVGHAE KGSRSLMNVT DATA SEQUENCE FNLRNEELNQ QFLAKAKEQG FVGLNGHRSV GGCRASIYNA VPIDACIALR DATA SEQUENCE ELMIQFKENA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.051 176.094 -0.072 0.000 1.182 1 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 1 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 2 K N 2.653 123.007 120.400 -0.077 0.000 2.494 2 K HA 0.209 4.529 4.320 -0.001 0.000 0.273 2 K C 0.099 176.601 176.600 -0.164 0.000 0.970 2 K CA -0.143 56.088 56.287 -0.093 0.000 0.963 2 K CB 0.961 33.411 32.500 -0.083 0.000 0.913 2 K HN 0.913 nan 8.250 nan 0.000 0.502 3 Q N 0.970 120.648 119.800 -0.204 0.000 2.288 3 Q HA 0.352 4.692 4.340 -0.001 0.000 0.254 3 Q C -1.089 174.548 176.000 -0.604 0.000 0.932 3 Q CA -0.929 54.623 55.803 -0.418 0.000 0.902 3 Q CB 1.480 30.001 28.738 -0.362 0.000 1.203 3 Q HN 0.376 nan 8.270 nan 0.000 0.415 4 V N 4.100 123.545 119.914 -0.781 0.000 2.577 4 V HA 0.466 4.585 4.120 -0.001 0.000 0.303 4 V C -1.195 174.381 176.094 -0.863 0.000 1.042 4 V CA -0.690 61.219 62.300 -0.652 0.000 0.872 4 V CB 1.245 32.875 31.823 -0.322 0.000 0.998 4 V HN 0.734 nan 8.190 nan 0.000 0.423 5 F N 3.026 122.824 119.950 -0.254 0.000 2.445 5 F HA 0.468 4.994 4.527 -0.001 0.000 0.348 5 F C 0.367 176.103 175.800 -0.107 0.000 1.125 5 F CA -0.592 57.264 58.000 -0.240 0.000 0.983 5 F CB 1.442 40.227 39.000 -0.359 0.000 1.198 5 F HN 0.413 nan 8.300 nan 0.000 0.436 6 N N 3.792 122.445 118.700 -0.079 0.000 2.558 6 N HA 0.205 4.944 4.740 -0.001 0.000 0.233 6 N C -0.627 174.789 175.510 -0.157 0.000 1.038 6 N CA -0.290 52.727 53.050 -0.055 0.000 0.934 6 N CB 0.029 38.472 38.487 -0.073 0.000 1.175 6 N HN 0.455 nan 8.380 nan 0.000 0.512 7 F N 0.868 120.888 119.950 0.118 0.000 2.730 7 F HA 0.313 4.840 4.527 -0.001 0.000 0.295 7 F C 0.729 176.573 175.800 0.073 0.000 1.143 7 F CA -0.736 57.318 58.000 0.091 0.000 1.367 7 F CB -0.104 38.969 39.000 0.122 0.000 0.970 7 F HN 0.234 nan 8.300 nan 0.000 0.514 8 N N 0.834 119.651 118.700 0.196 0.000 2.454 8 N HA 0.062 4.801 4.740 -0.001 0.000 0.254 8 N C 1.095 176.745 175.510 0.233 0.000 1.228 8 N CA 0.415 53.572 53.050 0.178 0.000 0.900 8 N CB 1.274 39.840 38.487 0.130 0.000 1.089 8 N HN 0.267 nan 8.380 nan 0.000 0.449 9 A N 1.005 123.966 122.820 0.236 0.000 2.178 9 A HA 0.375 4.694 4.320 -0.001 0.000 0.211 9 A C 0.782 178.588 177.584 0.369 0.000 1.157 9 A CA 0.859 53.091 52.037 0.325 0.000 0.780 9 A CB -0.194 18.957 19.000 0.251 0.000 0.828 9 A HN 0.751 nan 8.150 nan 0.000 0.476 10 G N -0.027 108.910 108.800 0.228 0.000 2.196 10 G HA2 0.375 4.334 3.960 -0.001 0.000 0.215 10 G HA3 0.375 4.334 3.960 -0.001 0.000 0.215 10 G C -2.995 171.949 174.900 0.074 0.000 1.640 10 G CA -0.719 44.445 45.100 0.106 0.000 0.946 10 G HN 0.103 nan 8.290 nan 0.000 0.710 11 P HA 0.486 nan 4.420 nan 0.000 0.271 11 P C 0.407 177.738 177.300 0.052 0.000 1.233 11 P CA 0.208 63.314 63.100 0.010 0.000 0.795 11 P CB 0.660 32.359 31.700 -0.001 0.000 0.936 12 S N -1.859 113.861 115.700 0.033 0.000 0.000 12 S HA 0.731 5.201 4.470 -0.001 0.000 0.000 12 S C -0.851 173.765 174.600 0.026 0.000 0.000 12 S CA -0.793 57.461 58.200 0.089 0.000 0.000 12 S CB 0.741 64.074 63.200 0.222 0.000 0.000 12 S HN 0.559 nan 8.310 nan 0.000 0.000 13 A N 0.223 123.061 122.820 0.030 0.000 2.561 13 A HA 0.511 4.831 4.320 -0.001 0.000 0.234 13 A C -0.511 177.019 177.584 -0.089 0.000 1.055 13 A CA 0.172 52.182 52.037 -0.045 0.000 0.756 13 A CB -0.707 18.253 19.000 -0.068 0.000 0.986 13 A HN 0.690 nan 8.150 nan 0.000 0.505 14 L N 3.381 124.517 121.223 -0.146 0.000 2.322 14 L HA 0.543 4.882 4.340 -0.001 0.000 0.269 14 L C -1.954 174.698 176.870 -0.364 0.000 1.012 14 L CA -1.643 53.060 54.840 -0.229 0.000 0.815 14 L CB 1.714 43.657 42.059 -0.194 0.000 1.295 14 L HN 0.490 nan 8.230 nan 0.000 0.438 15 P HA 0.098 nan 4.420 nan 0.000 0.271 15 P C -0.120 176.862 177.300 -0.530 0.000 1.226 15 P CA -0.335 62.215 63.100 -0.916 0.000 0.765 15 P CB 0.717 31.218 31.700 -1.999 0.000 0.835 16 K N 4.010 124.194 120.400 -0.360 0.000 2.113 16 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 16 K C -0.855 175.647 176.600 -0.163 0.000 1.047 16 K CA 1.912 58.078 56.287 -0.200 0.000 0.928 16 K CB -1.875 30.551 32.500 -0.124 0.000 0.716 16 K HN 0.436 nan 8.250 nan 0.000 0.446 17 P HA -0.102 nan 4.420 nan 0.000 0.218 17 P C 1.086 178.342 177.300 -0.074 0.000 1.148 17 P CA 1.418 64.480 63.100 -0.063 0.000 0.822 17 P CB -0.047 31.675 31.700 0.036 0.000 0.784 18 A N -0.679 122.047 122.820 -0.157 0.000 1.930 18 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 18 A C 2.224 179.746 177.584 -0.102 0.000 1.175 18 A CA 1.256 53.208 52.037 -0.141 0.000 0.627 18 A CB -1.536 17.341 19.000 -0.205 0.000 0.815 18 A HN 0.122 nan 8.150 nan 0.000 0.443 19 L N -0.886 120.278 121.223 -0.098 0.000 2.072 19 L HA -0.156 4.184 4.340 -0.001 0.000 0.205 19 L C 2.574 179.450 176.870 0.009 0.000 1.079 19 L CA 1.458 56.277 54.840 -0.035 0.000 0.752 19 L CB -0.503 41.525 42.059 -0.052 0.000 0.906 19 L HN 0.438 nan 8.230 nan 0.000 0.436 20 E N -0.231 119.964 120.200 -0.008 0.000 2.077 20 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 20 E C 2.233 178.863 176.600 0.050 0.000 0.989 20 E CA 0.982 57.392 56.400 0.017 0.000 0.800 20 E CB -0.089 29.613 29.700 0.005 0.000 0.746 20 E HN 0.292 nan 8.360 nan 0.000 0.452 21 R N 0.782 121.313 120.500 0.051 0.000 2.083 21 R HA -0.165 4.174 4.340 -0.001 0.000 0.237 21 R C 2.268 178.671 176.300 0.172 0.000 1.137 21 R CA 1.479 57.636 56.100 0.095 0.000 0.951 21 R CB -0.248 30.092 30.300 0.067 0.000 0.851 21 R HN 0.159 nan 8.270 nan 0.000 0.434 22 A N 0.711 123.639 122.820 0.180 0.000 1.902 22 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 22 A C 2.123 179.851 177.584 0.239 0.000 1.181 22 A CA 1.596 53.827 52.037 0.324 0.000 0.623 22 A CB -0.676 18.526 19.000 0.336 0.000 0.818 22 A HN 0.611 nan 8.150 nan 0.000 0.443 23 Q N -0.251 119.640 119.800 0.152 0.000 2.061 23 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 23 Q C 2.191 178.247 176.000 0.093 0.000 0.984 23 Q CA 2.128 57.992 55.803 0.102 0.000 0.846 23 Q CB -0.199 28.576 28.738 0.063 0.000 0.902 23 Q HN 0.678 nan 8.270 nan 0.000 0.421 24 K N 0.305 120.763 120.400 0.096 0.000 2.103 24 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 24 K C 1.303 177.962 176.600 0.098 0.000 1.048 24 K CA 1.758 58.095 56.287 0.083 0.000 0.930 24 K CB 0.004 32.550 32.500 0.078 0.000 0.716 24 K HN 0.428 nan 8.250 nan 0.000 0.444 25 E N 0.335 120.624 120.200 0.147 0.000 2.499 25 E HA -0.020 4.329 4.350 -0.001 0.000 0.199 25 E C 1.464 178.156 176.600 0.153 0.000 1.016 25 E CA -0.157 56.346 56.400 0.172 0.000 0.933 25 E CB 0.135 29.995 29.700 0.266 0.000 1.050 25 E HN 0.131 nan 8.360 nan 0.000 0.462 26 L N 0.666 121.953 121.223 0.107 0.000 2.131 26 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 26 L C 1.909 178.789 176.870 0.017 0.000 1.092 26 L CA 1.591 56.462 54.840 0.052 0.000 0.759 26 L CB -0.009 42.066 42.059 0.026 0.000 0.903 26 L HN 0.304 nan 8.230 nan 0.000 0.435 27 L N -1.725 119.518 121.223 0.033 0.000 2.463 27 L HA 0.168 4.507 4.340 -0.001 0.000 0.219 27 L C 0.306 177.201 176.870 0.043 0.000 1.088 27 L CA 0.069 54.920 54.840 0.019 0.000 0.849 27 L CB -0.096 41.970 42.059 0.011 0.000 1.012 27 L HN 0.256 nan 8.230 nan 0.000 0.468 28 N N 0.200 118.944 118.700 0.074 0.000 2.675 28 N HA 0.136 4.875 4.740 -0.001 0.000 0.254 28 N C -1.472 174.113 175.510 0.126 0.000 1.224 28 N CA -0.443 52.654 53.050 0.078 0.000 0.777 28 N CB 0.596 39.108 38.487 0.041 0.000 1.256 28 N HN -0.072 nan 8.380 nan 0.000 0.531 29 F N 3.460 123.408 119.950 -0.003 0.000 2.420 29 F HA 0.388 4.915 4.527 -0.001 0.000 0.352 29 F C 1.310 177.124 175.800 0.023 0.000 1.108 29 F CA -0.211 57.792 58.000 0.004 0.000 1.162 29 F CB 0.336 39.315 39.000 -0.034 0.000 1.118 29 F HN 0.701 nan 8.300 nan 0.000 0.510 30 N N 4.796 123.039 118.700 -0.761 0.000 2.727 30 N HA -0.262 4.477 4.740 -0.001 0.000 0.249 30 N C -0.423 174.938 175.510 -0.249 0.000 1.048 30 N CA 0.875 53.559 53.050 -0.610 0.000 0.714 30 N CB -0.795 37.193 38.487 -0.832 0.000 0.959 30 N HN 0.921 nan 8.380 nan 0.000 0.544 31 D N -2.319 117.994 120.400 -0.145 0.000 3.059 31 D HA -0.203 4.436 4.640 -0.001 0.000 0.220 31 D C 1.214 177.492 176.300 -0.036 0.000 1.169 31 D CA 1.624 55.584 54.000 -0.067 0.000 0.902 31 D CB -1.625 39.138 40.800 -0.061 0.000 1.116 31 D HN 0.788 nan 8.370 nan 0.000 0.417 32 T N -3.372 111.169 114.554 -0.021 0.000 3.088 32 T HA -0.073 4.277 4.350 -0.001 0.000 0.259 32 T C 1.091 175.806 174.700 0.025 0.000 1.122 32 T CA 0.767 62.876 62.100 0.016 0.000 1.095 32 T CB 0.391 69.293 68.868 0.057 0.000 0.930 32 T HN 0.117 nan 8.240 nan 0.000 0.508 33 Q N -0.242 119.573 119.800 0.026 0.000 2.489 33 Q HA -0.132 4.207 4.340 -0.001 0.000 0.259 33 Q C -0.371 175.648 176.000 0.032 0.000 0.934 33 Q CA 0.992 56.810 55.803 0.025 0.000 1.131 33 Q CB -2.409 26.337 28.738 0.013 0.000 1.472 33 Q HN 0.677 nan 8.270 nan 0.000 0.560 34 M N -0.614 119.018 119.600 0.054 0.000 2.530 34 M HA 0.407 4.886 4.480 -0.001 0.000 0.307 34 M C 0.317 176.661 176.300 0.074 0.000 1.161 34 M CA -0.551 54.779 55.300 0.050 0.000 0.903 34 M CB 2.308 34.939 32.600 0.051 0.000 1.711 34 M HN 0.026 nan 8.290 nan 0.000 0.451 35 S N 0.418 116.132 115.700 0.023 0.000 2.579 35 S HA 0.087 4.556 4.470 -0.001 0.000 0.275 35 S C 1.033 175.610 174.600 -0.038 0.000 1.345 35 S CA -0.389 57.804 58.200 -0.012 0.000 1.031 35 S CB 1.027 64.179 63.200 -0.080 0.000 0.892 35 S HN 0.629 nan 8.310 nan 0.000 0.529 36 V N 5.556 125.355 119.914 -0.191 0.000 2.453 36 V HA -0.181 3.938 4.120 -0.001 0.000 0.252 36 V C 2.059 178.067 176.094 -0.144 0.000 1.068 36 V CA 2.357 64.453 62.300 -0.339 0.000 1.070 36 V CB -0.535 30.686 31.823 -1.003 0.000 0.664 36 V HN 0.961 nan 8.190 nan 0.000 0.461 37 M N -0.917 118.611 119.600 -0.120 0.000 2.460 37 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 37 M C 1.603 177.848 176.300 -0.091 0.000 1.071 37 M CA 1.576 56.809 55.300 -0.112 0.000 1.096 37 M CB -0.128 32.345 32.600 -0.212 0.000 1.408 37 M HN 0.431 nan 8.290 nan 0.000 0.463 38 E N -0.386 119.775 120.200 -0.065 0.000 2.498 38 E HA 0.227 4.576 4.350 -0.001 0.000 0.203 38 E C -0.084 176.508 176.600 -0.014 0.000 1.013 38 E CA -0.178 56.199 56.400 -0.040 0.000 0.927 38 E CB 0.624 30.306 29.700 -0.029 0.000 1.012 38 E HN 0.406 nan 8.360 nan 0.000 0.482 39 L N 0.927 122.148 121.223 -0.005 0.000 2.399 39 L HA 0.219 4.559 4.340 -0.001 0.000 0.266 39 L C 0.664 177.541 176.870 0.013 0.000 1.114 39 L CA -0.552 54.307 54.840 0.031 0.000 0.804 39 L CB 1.300 43.415 42.059 0.094 0.000 1.146 39 L HN -0.056 nan 8.230 nan 0.000 0.451 40 S N 0.212 115.928 115.700 0.027 0.000 2.562 40 S HA -0.018 4.451 4.470 -0.001 0.000 0.281 40 S C 1.291 175.901 174.600 0.018 0.000 1.333 40 S CA -0.568 57.640 58.200 0.015 0.000 1.052 40 S CB 0.332 63.506 63.200 -0.044 0.000 0.884 40 S HN 0.738 nan 8.310 nan 0.000 0.506 41 H N 4.382 123.376 119.070 -0.126 0.000 2.559 41 H HA 0.171 4.727 4.556 -0.001 0.000 0.273 41 H C 0.775 176.172 175.328 0.115 0.000 1.000 41 H CA 0.320 56.291 56.048 -0.128 0.000 1.195 41 H CB -0.052 29.560 29.762 -0.250 0.000 1.368 41 H HN 0.446 nan 8.280 nan 0.000 0.592 42 R N 1.569 121.916 120.500 -0.255 0.000 2.432 42 R HA 0.111 4.450 4.340 -0.001 0.000 0.260 42 R C 0.486 176.774 176.300 -0.019 0.000 0.935 42 R CA 0.267 56.279 56.100 -0.145 0.000 1.080 42 R CB 0.227 30.375 30.300 -0.254 0.000 1.155 42 R HN 0.396 nan 8.270 nan 0.000 0.531 43 S N -0.266 115.463 115.700 0.049 0.000 2.585 43 S HA 0.007 4.477 4.470 -0.001 0.000 0.273 43 S C 1.260 175.927 174.600 0.113 0.000 1.339 43 S CA -0.468 57.782 58.200 0.083 0.000 1.028 43 S CB 1.890 65.161 63.200 0.118 0.000 0.906 43 S HN 0.248 nan 8.310 nan 0.000 0.528 44 Q N 2.023 121.873 119.800 0.083 0.000 2.096 44 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 44 Q C 2.028 178.097 176.000 0.115 0.000 0.982 44 Q CA 2.124 57.975 55.803 0.079 0.000 0.850 44 Q CB -0.459 28.310 28.738 0.051 0.000 0.901 44 Q HN 0.857 nan 8.270 nan 0.000 0.422 45 S N -0.652 115.141 115.700 0.155 0.000 2.368 45 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 45 S C 1.471 176.267 174.600 0.326 0.000 1.030 45 S CA 1.215 59.557 58.200 0.235 0.000 0.999 45 S CB -0.462 62.911 63.200 0.288 0.000 0.844 45 S HN 0.557 nan 8.310 nan 0.000 0.459 46 Y N 2.173 122.597 120.300 0.207 0.000 2.220 46 Y HA -0.046 4.503 4.550 -0.002 0.000 0.291 46 Y C 2.134 178.148 175.900 0.189 0.000 1.129 46 Y CA 1.469 59.676 58.100 0.179 0.000 1.161 46 Y CB -0.343 38.190 38.460 0.121 0.000 0.997 46 Y HN 0.257 nan 8.280 nan 0.000 0.522 47 E N 0.102 120.335 120.200 0.054 0.000 2.118 47 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 47 E C 1.985 178.595 176.600 0.016 0.000 0.992 47 E CA 1.614 58.025 56.400 0.017 0.000 0.804 47 E CB -0.127 29.617 29.700 0.074 0.000 0.741 47 E HN 0.651 nan 8.360 nan 0.000 0.458 48 E N 0.215 120.436 120.200 0.035 0.000 2.077 48 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 48 E C 2.207 178.821 176.600 0.024 0.000 0.989 48 E CA 1.094 57.523 56.400 0.048 0.000 0.800 48 E CB 0.055 29.800 29.700 0.074 0.000 0.746 48 E HN 0.074 nan 8.360 nan 0.000 0.452 49 V N 0.846 120.751 119.914 -0.015 0.000 2.295 49 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 49 V C 2.282 178.305 176.094 -0.117 0.000 1.049 49 V CA 2.313 64.587 62.300 -0.044 0.000 1.024 49 V CB -0.619 31.176 31.823 -0.047 0.000 0.648 49 V HN 0.353 nan 8.190 nan 0.000 0.447 50 H N 0.577 119.422 119.070 -0.375 0.000 2.290 50 H HA -0.225 4.330 4.556 -0.001 0.000 0.298 50 H C 2.230 177.597 175.328 0.065 0.000 1.087 50 H CA 2.391 58.353 56.048 -0.144 0.000 1.291 50 H CB -0.047 29.570 29.762 -0.243 0.000 1.369 50 H HN 0.411 nan 8.280 nan 0.000 0.492 51 E N 0.251 120.448 120.200 -0.004 0.000 2.072 51 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 51 E C 2.482 179.065 176.600 -0.027 0.000 0.985 51 E CA 1.506 57.891 56.400 -0.025 0.000 0.801 51 E CB -0.253 29.481 29.700 0.057 0.000 0.750 51 E HN 0.695 nan 8.360 nan 0.000 0.452 52 Q N -0.610 119.186 119.800 -0.007 0.000 2.124 52 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 52 Q C 2.020 178.019 176.000 -0.002 0.000 0.977 52 Q CA 1.552 57.354 55.803 -0.002 0.000 0.850 52 Q CB -0.269 28.474 28.738 0.009 0.000 0.901 52 Q HN 0.354 nan 8.270 nan 0.000 0.429 53 A N 0.533 123.353 122.820 -0.001 0.000 1.908 53 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 53 A C 1.944 179.614 177.584 0.144 0.000 1.181 53 A CA 1.746 53.805 52.037 0.037 0.000 0.627 53 A CB -0.608 18.368 19.000 -0.040 0.000 0.818 53 A HN 0.537 nan 8.150 nan 0.000 0.445 54 Q N -0.456 119.421 119.800 0.127 0.000 2.050 54 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 54 Q C 1.919 177.913 176.000 -0.010 0.000 0.980 54 Q CA 1.557 57.363 55.803 0.005 0.000 0.840 54 Q CB -0.251 28.390 28.738 -0.161 0.000 0.898 54 Q HN 0.624 nan 8.270 nan 0.000 0.424 55 N N 0.485 119.177 118.700 -0.014 0.000 2.166 55 N HA -0.105 4.635 4.740 -0.001 0.000 0.186 55 N C 1.757 177.261 175.510 -0.010 0.000 1.019 55 N CA 0.925 53.967 53.050 -0.014 0.000 0.856 55 N CB -0.164 38.317 38.487 -0.009 0.000 0.993 55 N HN 0.198 nan 8.380 nan 0.000 0.426 56 L N -0.035 121.187 121.223 -0.003 0.000 2.027 56 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 56 L C 2.183 179.048 176.870 -0.008 0.000 1.074 56 L CA 0.568 55.404 54.840 -0.008 0.000 0.745 56 L CB -0.379 41.675 42.059 -0.009 0.000 0.898 56 L HN 0.113 nan 8.230 nan 0.000 0.433 57 L N 0.065 121.292 121.223 0.007 0.000 2.042 57 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 57 L C 2.761 179.615 176.870 -0.027 0.000 1.076 57 L CA 1.663 56.502 54.840 -0.001 0.000 0.749 57 L CB -0.489 41.591 42.059 0.034 0.000 0.893 57 L HN 0.130 nan 8.230 nan 0.000 0.432 58 R N -0.589 119.894 120.500 -0.028 0.000 2.073 58 R HA -0.227 4.112 4.340 -0.001 0.000 0.234 58 R C 2.338 178.616 176.300 -0.037 0.000 1.134 58 R CA 1.908 57.985 56.100 -0.038 0.000 0.952 58 R CB -0.314 29.968 30.300 -0.031 0.000 0.850 58 R HN 0.586 nan 8.270 nan 0.000 0.433 59 E N 0.270 120.453 120.200 -0.028 0.000 2.047 59 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 59 E C 2.048 178.629 176.600 -0.032 0.000 0.987 59 E CA 1.224 57.608 56.400 -0.027 0.000 0.799 59 E CB -0.054 29.632 29.700 -0.023 0.000 0.752 59 E HN 0.399 nan 8.360 nan 0.000 0.449 60 L N 0.375 121.578 121.223 -0.034 0.000 2.093 60 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 60 L C 2.270 179.117 176.870 -0.039 0.000 1.085 60 L CA 0.763 55.581 54.840 -0.037 0.000 0.755 60 L CB -0.058 41.980 42.059 -0.035 0.000 0.904 60 L HN 0.232 nan 8.230 nan 0.000 0.435 61 L N -1.082 120.112 121.223 -0.048 0.000 2.607 61 L HA 0.092 4.431 4.340 -0.001 0.000 0.228 61 L C 0.321 177.151 176.870 -0.067 0.000 1.123 61 L CA -0.021 54.783 54.840 -0.060 0.000 0.890 61 L CB 0.035 42.044 42.059 -0.083 0.000 1.103 61 L HN 0.281 nan 8.230 nan 0.000 0.468 62 Q N 0.971 120.737 119.800 -0.057 0.000 2.452 62 Q HA -0.191 4.148 4.340 -0.001 0.000 0.318 62 Q C -0.264 175.682 176.000 -0.089 0.000 1.386 62 Q CA 0.418 56.187 55.803 -0.056 0.000 0.872 62 Q CB -1.575 27.139 28.738 -0.040 0.000 1.151 62 Q HN 0.482 nan 8.270 nan 0.000 0.417 63 I N 1.578 122.086 120.570 -0.104 0.000 2.452 63 I HA 0.131 4.300 4.170 -0.001 0.000 0.287 63 I C -1.589 174.467 176.117 -0.101 0.000 1.079 63 I CA -1.800 59.403 61.300 -0.163 0.000 1.387 63 I CB 0.243 38.160 38.000 -0.139 0.000 1.404 63 I HN 0.001 nan 8.210 nan 0.000 0.522 64 P HA 0.109 nan 4.420 nan 0.000 0.272 64 P C 0.133 177.508 177.300 0.124 0.000 1.240 64 P CA -0.295 62.828 63.100 0.038 0.000 0.791 64 P CB 0.534 32.300 31.700 0.110 0.000 0.978 65 N N 0.813 119.568 118.700 0.092 0.000 2.453 65 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 65 N C 0.700 176.258 175.510 0.080 0.000 1.041 65 N CA 0.864 53.956 53.050 0.070 0.000 0.900 65 N CB -0.425 38.086 38.487 0.039 0.000 0.961 65 N HN 0.525 nan 8.380 nan 0.000 0.443 66 D N -1.486 118.985 120.400 0.119 0.000 2.325 66 D HA -0.073 4.567 4.640 -0.001 0.000 0.225 66 D C -0.377 175.890 176.300 -0.056 0.000 1.096 66 D CA -0.117 53.897 54.000 0.023 0.000 0.844 66 D CB -0.448 40.339 40.800 -0.021 0.000 0.925 66 D HN 0.092 nan 8.370 nan 0.000 0.513 67 Y N 0.540 120.822 120.300 -0.031 0.000 2.446 67 Y HA 0.445 4.994 4.550 -0.001 0.000 0.338 67 Y C 0.461 176.329 175.900 -0.053 0.000 1.055 67 Y CA -1.043 57.031 58.100 -0.044 0.000 1.101 67 Y CB 1.656 40.089 38.460 -0.045 0.000 1.221 67 Y HN -0.184 nan 8.280 nan 0.000 0.460 68 Q N 1.969 121.813 119.800 0.073 0.000 2.348 68 Q HA 0.656 4.995 4.340 -0.001 0.000 0.271 68 Q C -1.584 174.398 176.000 -0.030 0.000 1.067 68 Q CA -0.793 55.012 55.803 0.003 0.000 0.839 68 Q CB 1.548 30.275 28.738 -0.018 0.000 1.354 68 Q HN 0.720 nan 8.270 nan 0.000 0.447 69 I N 4.198 124.698 120.570 -0.116 0.000 2.312 69 I HA 0.284 4.453 4.170 -0.001 0.000 0.290 69 I C -0.691 175.210 176.117 -0.361 0.000 1.008 69 I CA -0.418 60.748 61.300 -0.224 0.000 1.226 69 I CB 0.894 38.725 38.000 -0.283 0.000 1.371 69 I HN 0.421 nan 8.210 nan 0.000 0.468 70 L N 6.311 127.377 121.223 -0.261 0.000 2.331 70 L HA 0.552 4.891 4.340 -0.001 0.000 0.275 70 L C -0.896 175.862 176.870 -0.187 0.000 1.022 70 L CA -0.515 54.202 54.840 -0.204 0.000 0.812 70 L CB 1.315 43.371 42.059 -0.005 0.000 1.257 70 L HN 0.449 nan 8.230 nan 0.000 0.435 71 F N 3.604 123.588 119.950 0.056 0.000 2.382 71 F HA 0.522 5.049 4.527 -0.001 0.000 0.361 71 F C -0.173 175.627 175.800 -0.000 0.000 1.109 71 F CA -0.696 57.326 58.000 0.037 0.000 1.031 71 F CB 1.224 40.275 39.000 0.085 0.000 1.234 71 F HN 0.158 nan 8.300 nan 0.000 0.445 72 L N 2.946 124.239 121.223 0.117 0.000 2.333 72 L HA 0.479 4.818 4.340 -0.001 0.000 0.269 72 L C -0.290 176.565 176.870 -0.025 0.000 1.010 72 L CA -1.083 53.730 54.840 -0.044 0.000 0.818 72 L CB 2.152 44.122 42.059 -0.148 0.000 1.306 72 L HN 0.541 nan 8.230 nan 0.000 0.430 73 Q N 0.108 119.876 119.800 -0.054 0.000 2.256 73 Q HA 0.465 4.805 4.340 -0.001 0.000 0.232 73 Q C 0.675 176.635 176.000 -0.067 0.000 0.965 73 Q CA 0.363 56.139 55.803 -0.045 0.000 0.908 73 Q CB 1.275 29.995 28.738 -0.031 0.000 1.209 73 Q HN 0.928 nan 8.270 nan 0.000 0.489 74 G N -0.390 108.374 108.800 -0.061 0.000 2.211 74 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.201 74 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.201 74 G C 0.403 175.246 174.900 -0.094 0.000 0.997 74 G CA -0.158 44.898 45.100 -0.072 0.000 0.652 74 G HN 1.267 nan 8.290 nan 0.000 0.500 75 G N -0.721 108.020 108.800 -0.098 0.000 2.829 75 G HA2 0.318 4.277 3.960 -0.001 0.000 0.628 75 G HA3 0.318 4.277 3.960 -0.001 0.000 0.628 75 G C 1.144 175.935 174.900 -0.182 0.000 1.412 75 G CA 0.979 46.001 45.100 -0.130 0.000 0.864 75 G HN 1.862 nan 8.290 nan 0.000 0.544 76 A N -0.356 122.333 122.820 -0.219 0.000 1.978 76 A HA 0.128 4.448 4.320 -0.001 0.000 0.220 76 A C 2.762 179.918 177.584 -0.713 0.000 1.170 76 A CA 2.884 54.757 52.037 -0.274 0.000 0.636 76 A CB -0.633 18.250 19.000 -0.194 0.000 0.810 76 A HN 1.600 nan 8.150 nan 0.000 0.448 77 S N -0.638 114.663 115.700 -0.664 0.000 2.382 77 S HA -0.136 4.333 4.470 -0.001 0.000 0.228 77 S C 1.771 176.144 174.600 -0.378 0.000 1.027 77 S CA 1.397 59.172 58.200 -0.708 0.000 0.991 77 S CB -0.341 62.744 63.200 -0.191 0.000 0.823 77 S HN 0.492 nan 8.310 nan 0.000 0.469 78 L N 1.821 122.895 121.223 -0.248 0.000 2.141 78 L HA -0.018 4.321 4.340 -0.001 0.000 0.209 78 L C 2.171 178.938 176.870 -0.172 0.000 1.094 78 L CA 1.528 56.277 54.840 -0.151 0.000 0.763 78 L CB -0.561 41.424 42.059 -0.123 0.000 0.908 78 L HN 0.130 nan 8.230 nan 0.000 0.437 79 Q N -0.738 118.888 119.800 -0.290 0.000 2.226 79 Q HA -0.166 4.174 4.340 -0.001 0.000 0.204 79 Q C 2.271 178.171 176.000 -0.168 0.000 0.975 79 Q CA 1.634 57.222 55.803 -0.360 0.000 0.866 79 Q CB -0.510 27.724 28.738 -0.840 0.000 0.915 79 Q HN 0.606 nan 8.270 nan 0.000 0.440 80 F N -0.078 119.802 119.950 -0.117 0.000 2.161 80 F HA -0.236 4.291 4.527 -0.001 0.000 0.300 80 F C 2.515 178.311 175.800 -0.006 0.000 1.089 80 F CA 1.103 59.098 58.000 -0.008 0.000 1.282 80 F CB -0.077 38.964 39.000 0.069 0.000 1.010 80 F HN 0.131 nan 8.300 nan 0.000 0.485 81 T N -0.625 114.025 114.554 0.160 0.000 3.010 81 T HA 0.009 4.358 4.350 -0.001 0.000 0.252 81 T C 1.868 176.590 174.700 0.037 0.000 1.047 81 T CA 0.337 62.491 62.100 0.090 0.000 1.140 81 T CB -0.028 68.879 68.868 0.065 0.000 0.885 81 T HN 0.097 nan 8.240 nan 0.000 0.464 82 M N 0.619 120.203 119.600 -0.027 0.000 2.159 82 M HA -0.005 4.474 4.480 -0.001 0.000 0.263 82 M C 2.101 178.417 176.300 0.026 0.000 1.063 82 M CA 1.274 56.515 55.300 -0.098 0.000 1.110 82 M CB -0.295 32.148 32.600 -0.260 0.000 1.374 82 M HN 0.314 nan 8.290 nan 0.000 0.411 83 L N 1.659 122.939 121.223 0.096 0.000 1.970 83 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 83 L C -0.883 176.051 176.870 0.107 0.000 1.071 83 L CA 2.226 57.135 54.840 0.115 0.000 0.751 83 L CB -1.881 40.144 42.059 -0.056 0.000 0.889 83 L HN 0.059 nan 8.230 nan 0.000 0.432 84 P HA -0.202 nan 4.420 nan 0.000 0.219 84 P C 2.038 179.439 177.300 0.169 0.000 1.150 84 P CA 1.693 64.946 63.100 0.254 0.000 0.814 84 P CB -0.258 31.613 31.700 0.285 0.000 0.787 85 M N -0.577 119.087 119.600 0.106 0.000 2.202 85 M HA -0.136 4.344 4.480 -0.001 0.000 0.262 85 M C 1.695 178.038 176.300 0.072 0.000 1.063 85 M CA 1.701 57.039 55.300 0.064 0.000 1.097 85 M CB -0.276 32.332 32.600 0.013 0.000 1.382 85 M HN -0.071 nan 8.290 nan 0.000 0.413 86 N N -0.702 118.064 118.700 0.111 0.000 2.402 86 N HA 0.047 4.786 4.740 -0.001 0.000 0.174 86 N C 1.425 177.020 175.510 0.143 0.000 1.027 86 N CA 0.957 54.090 53.050 0.139 0.000 0.891 86 N CB 0.458 39.109 38.487 0.275 0.000 1.016 86 N HN 0.384 nan 8.380 nan 0.000 0.439 87 L N 0.326 121.653 121.223 0.174 0.000 2.672 87 L HA 0.220 4.559 4.340 -0.001 0.000 0.236 87 L C 0.047 177.051 176.870 0.223 0.000 1.092 87 L CA -0.069 54.886 54.840 0.192 0.000 0.887 87 L CB 0.544 42.738 42.059 0.225 0.000 1.168 87 L HN 0.015 nan 8.230 nan 0.000 0.502 88 L N 2.360 123.728 121.223 0.242 0.000 2.375 88 L HA 0.211 4.551 4.340 -0.001 0.000 0.276 88 L C 0.587 177.516 176.870 0.099 0.000 1.162 88 L CA 0.102 55.047 54.840 0.175 0.000 0.991 88 L CB -0.086 42.104 42.059 0.218 0.000 1.315 88 L HN 0.062 nan 8.230 nan 0.000 0.431 89 T N 0.722 115.318 114.554 0.070 0.000 2.902 89 T HA 0.300 4.649 4.350 -0.001 0.000 0.280 89 T C 0.201 174.920 174.700 0.031 0.000 0.992 89 T CA -0.944 61.184 62.100 0.047 0.000 1.015 89 T CB 0.896 69.787 68.868 0.039 0.000 1.044 89 T HN 0.520 nan 8.240 nan 0.000 0.520 90 K N 0.072 120.487 120.400 0.025 0.000 2.484 90 K HA 0.302 4.622 4.320 -0.001 0.000 0.280 90 K C 1.409 178.016 176.600 0.013 0.000 1.013 90 K CA 1.191 57.489 56.287 0.018 0.000 1.029 90 K CB -0.622 31.888 32.500 0.016 0.000 0.902 90 K HN 1.094 nan 8.250 nan 0.000 0.481 91 G N 2.239 111.045 108.800 0.010 0.000 2.195 91 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.246 91 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.246 91 G C 0.118 175.016 174.900 -0.002 0.000 0.984 91 G CA 0.515 45.617 45.100 0.004 0.000 0.633 91 G HN 0.874 nan 8.290 nan 0.000 0.525 92 T N -1.384 113.167 114.554 -0.005 0.000 2.927 92 T HA 0.808 5.158 4.350 -0.001 0.000 0.286 92 T C -0.162 174.514 174.700 -0.040 0.000 1.040 92 T CA -0.853 61.232 62.100 -0.025 0.000 1.010 92 T CB 2.597 71.450 68.868 -0.025 0.000 1.177 92 T HN 0.591 nan 8.240 nan 0.000 0.546 93 I N 0.535 121.054 120.570 -0.084 0.000 2.498 93 I HA 0.513 4.682 4.170 -0.001 0.000 0.290 93 I C 0.609 176.580 176.117 -0.243 0.000 1.032 93 I CA -1.215 60.029 61.300 -0.094 0.000 1.073 93 I CB 2.118 40.080 38.000 -0.063 0.000 1.251 93 I HN 0.966 nan 8.210 nan 0.000 0.426 94 G N 3.843 112.518 108.800 -0.208 0.000 2.391 94 G HA2 0.173 4.132 3.960 -0.001 0.000 0.305 94 G HA3 0.173 4.132 3.960 -0.001 0.000 0.305 94 G C -0.481 174.383 174.900 -0.060 0.000 1.072 94 G CA -0.224 44.607 45.100 -0.449 0.000 1.016 94 G HN 0.522 nan 8.290 nan 0.000 0.418 95 N N 1.543 120.095 118.700 -0.247 0.000 2.419 95 N HA 0.422 5.161 4.740 -0.001 0.000 0.277 95 N C -1.424 174.056 175.510 -0.050 0.000 1.006 95 N CA -0.472 52.597 53.050 0.032 0.000 0.923 95 N CB 0.847 39.348 38.487 0.023 0.000 1.140 95 N HN 0.371 nan 8.380 nan 0.000 0.488 96 Y N 1.075 121.438 120.300 0.105 0.000 2.446 96 Y HA 0.428 4.978 4.550 -0.001 0.000 0.345 96 Y C -0.093 175.833 175.900 0.044 0.000 0.984 96 Y CA -0.864 57.309 58.100 0.123 0.000 1.058 96 Y CB 1.710 40.218 38.460 0.079 0.000 1.220 96 Y HN 0.116 nan 8.280 nan 0.000 0.455 97 V N 5.209 125.211 119.914 0.146 0.000 2.350 97 V HA 0.289 4.409 4.120 -0.001 0.000 0.276 97 V C -0.238 175.978 176.094 0.204 0.000 1.028 97 V CA -0.788 61.547 62.300 0.058 0.000 0.860 97 V CB 0.842 32.622 31.823 -0.071 0.000 0.990 97 V HN 0.549 nan 8.190 nan 0.000 0.453 98 L N 5.536 126.871 121.223 0.187 0.000 2.261 98 L HA 0.406 4.745 4.340 -0.001 0.000 0.289 98 L C 0.983 178.001 176.870 0.248 0.000 1.059 98 L CA -0.049 54.919 54.840 0.213 0.000 0.816 98 L CB 1.190 43.400 42.059 0.252 0.000 1.191 98 L HN 0.860 nan 8.230 nan 0.000 0.431 99 T N -1.786 112.803 114.554 0.059 0.000 3.111 99 T HA 0.508 4.858 4.350 -0.001 0.000 0.284 99 T C 0.449 174.821 174.700 -0.548 0.000 0.983 99 T CA 0.082 62.175 62.100 -0.013 0.000 0.900 99 T CB 0.892 69.864 68.868 0.173 0.000 1.132 99 T HN 0.720 nan 8.240 nan 0.000 0.531 100 G N 0.503 108.664 108.800 -1.066 0.000 2.341 100 G HA2 0.391 4.350 3.960 -0.001 0.000 0.299 100 G HA3 0.391 4.350 3.960 -0.001 0.000 0.299 100 G C 0.366 174.894 174.900 -0.621 0.000 1.274 100 G CA 0.144 44.568 45.100 -1.127 0.000 0.853 100 G HN -0.030 nan 8.290 nan 0.000 0.493 101 S N -1.320 114.262 115.700 -0.196 0.000 2.368 101 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 101 S C 1.847 176.291 174.600 -0.259 0.000 1.029 101 S CA 2.184 60.256 58.200 -0.213 0.000 0.988 101 S CB -0.406 62.594 63.200 -0.333 0.000 0.838 101 S HN 0.536 nan 8.310 nan 0.000 0.462 102 W N 1.667 122.971 121.300 0.006 0.000 2.374 102 W HA -0.029 4.631 4.660 -0.001 0.000 0.288 102 W C 2.863 179.357 176.519 -0.041 0.000 1.218 102 W CA 0.696 58.077 57.345 0.060 0.000 1.245 102 W CB -0.472 29.091 29.460 0.172 0.000 1.126 102 W HN 0.256 nan 8.180 nan 0.000 0.545 103 S N 0.360 116.153 115.700 0.155 0.000 2.368 103 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 103 S C 1.415 175.985 174.600 -0.051 0.000 1.030 103 S CA 1.622 59.889 58.200 0.112 0.000 0.999 103 S CB -0.473 62.796 63.200 0.115 0.000 0.844 103 S HN 0.386 nan 8.310 nan 0.000 0.459 104 E N 1.126 121.276 120.200 -0.083 0.000 2.077 104 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 104 E C 2.117 178.598 176.600 -0.198 0.000 0.989 104 E CA 0.855 57.187 56.400 -0.112 0.000 0.800 104 E CB -0.079 29.589 29.700 -0.054 0.000 0.746 104 E HN 0.400 nan 8.360 nan 0.000 0.452 105 K N 0.411 120.687 120.400 -0.206 0.000 2.097 105 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 105 K C 2.209 178.484 176.600 -0.542 0.000 1.050 105 K CA 0.959 57.112 56.287 -0.223 0.000 0.938 105 K CB -0.117 32.403 32.500 0.033 0.000 0.718 105 K HN 0.056 nan 8.250 nan 0.000 0.442 106 A N 1.837 124.102 122.820 -0.925 0.000 1.877 106 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 106 A C 2.178 179.353 177.584 -0.683 0.000 1.186 106 A CA 1.136 52.589 52.037 -0.973 0.000 0.620 106 A CB -0.578 17.967 19.000 -0.758 0.000 0.822 106 A HN 0.235 nan 8.150 nan 0.000 0.443 107 L N 0.311 121.037 121.223 -0.829 0.000 2.012 107 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 107 L C 2.318 178.876 176.870 -0.520 0.000 1.073 107 L CA 2.833 57.042 54.840 -1.051 0.000 0.748 107 L CB -0.623 41.019 42.059 -0.695 0.000 0.891 107 L HN 0.495 nan 8.230 nan 0.000 0.431 108 K N -0.867 119.340 120.400 -0.321 0.000 2.074 108 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 108 K C 1.902 178.435 176.600 -0.112 0.000 1.048 108 K CA 1.791 57.978 56.287 -0.166 0.000 0.926 108 K CB -0.115 32.322 32.500 -0.104 0.000 0.713 108 K HN 0.389 nan 8.250 nan 0.000 0.444 109 E N 0.226 120.368 120.200 -0.097 0.000 2.106 109 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 109 E C 1.945 178.549 176.600 0.006 0.000 0.984 109 E CA 1.094 57.494 56.400 -0.000 0.000 0.806 109 E CB -0.247 29.508 29.700 0.092 0.000 0.750 109 E HN 0.462 nan 8.360 nan 0.000 0.458 110 A N 1.679 124.481 122.820 -0.030 0.000 1.933 110 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 110 A C 2.045 179.643 177.584 0.024 0.000 1.175 110 A CA 1.310 53.383 52.037 0.060 0.000 0.628 110 A CB -0.313 18.790 19.000 0.171 0.000 0.814 110 A HN 0.096 nan 8.150 nan 0.000 0.444 111 K N -0.963 119.412 120.400 -0.042 0.000 2.209 111 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 111 K C 1.666 178.266 176.600 -0.001 0.000 1.048 111 K CA 1.105 57.377 56.287 -0.025 0.000 0.940 111 K CB -0.283 32.185 32.500 -0.053 0.000 0.729 111 K HN 0.394 nan 8.250 nan 0.000 0.451 112 L N 0.738 121.964 121.223 0.004 0.000 2.275 112 L HA -0.078 4.262 4.340 -0.001 0.000 0.215 112 L C 1.553 178.438 176.870 0.026 0.000 1.119 112 L CA 1.406 56.254 54.840 0.015 0.000 0.790 112 L CB 0.103 42.174 42.059 0.019 0.000 0.919 112 L HN 0.105 nan 8.230 nan 0.000 0.443 113 L N -2.258 118.988 121.223 0.039 0.000 2.672 113 L HA 0.471 4.810 4.340 -0.001 0.000 0.236 113 L C 0.875 177.776 176.870 0.051 0.000 1.092 113 L CA 0.197 55.066 54.840 0.049 0.000 0.887 113 L CB 0.306 42.406 42.059 0.069 0.000 1.168 113 L HN 0.279 nan 8.230 nan 0.000 0.502 114 G N -0.492 108.338 108.800 0.050 0.000 2.341 114 G HA2 0.119 4.078 3.960 -0.001 0.000 0.299 114 G HA3 0.119 4.078 3.960 -0.001 0.000 0.299 114 G C -1.761 173.163 174.900 0.040 0.000 1.274 114 G CA -0.618 44.509 45.100 0.045 0.000 0.853 114 G HN -0.122 nan 8.290 nan 0.000 0.493 115 E N -0.095 120.125 120.200 0.034 0.000 2.373 115 E HA 0.505 4.854 4.350 -0.001 0.000 0.267 115 E C 0.327 176.957 176.600 0.049 0.000 1.032 115 E CA 0.156 56.578 56.400 0.035 0.000 0.889 115 E CB 0.639 30.355 29.700 0.027 0.000 0.984 115 E HN 0.683 nan 8.360 nan 0.000 0.425 116 T N 1.161 115.756 114.554 0.069 0.000 2.907 116 T HA 0.430 4.779 4.350 -0.001 0.000 0.290 116 T C -0.796 174.007 174.700 0.170 0.000 1.066 116 T CA -0.910 61.258 62.100 0.113 0.000 1.012 116 T CB 1.667 70.576 68.868 0.068 0.000 1.184 116 T HN 0.576 nan 8.240 nan 0.000 0.522 117 H N -0.385 118.734 119.070 0.081 0.000 3.042 117 H HA 0.452 5.007 4.556 -0.001 0.000 0.346 117 H C -1.769 173.621 175.328 0.103 0.000 1.294 117 H CA -0.826 55.260 56.048 0.064 0.000 1.141 117 H CB 1.978 31.764 29.762 0.040 0.000 1.872 117 H HN 0.688 nan 8.280 nan 0.000 0.541 118 I N 3.459 123.808 120.570 -0.368 0.000 2.359 118 I HA 0.214 4.384 4.170 -0.001 0.000 0.284 118 I C 1.218 177.228 176.117 -0.179 0.000 1.018 118 I CA -0.226 60.976 61.300 -0.162 0.000 1.173 118 I CB 1.488 39.406 38.000 -0.137 0.000 1.326 118 I HN 0.672 nan 8.210 nan 0.000 0.462 119 A N 5.298 128.152 122.820 0.056 0.000 1.930 119 A HA 0.448 4.768 4.320 -0.001 0.000 0.217 119 A C 1.057 178.646 177.584 0.009 0.000 1.175 119 A CA 1.362 53.452 52.037 0.088 0.000 0.627 119 A CB 0.048 19.009 19.000 -0.064 0.000 0.815 119 A HN 0.778 nan 8.150 nan 0.000 0.443 120 A N -2.476 120.315 122.820 -0.048 0.000 2.597 120 A HA 0.632 4.951 4.320 -0.001 0.000 0.292 120 A C -0.573 177.045 177.584 0.057 0.000 1.057 120 A CA 0.351 52.411 52.037 0.039 0.000 0.674 120 A CB 0.426 19.506 19.000 0.133 0.000 1.278 120 A HN 1.140 nan 8.150 nan 0.000 0.416 121 S N -0.710 115.045 115.700 0.092 0.000 2.542 121 S HA 0.613 5.083 4.470 -0.001 0.000 0.276 121 S C -0.081 174.566 174.600 0.077 0.000 1.148 121 S CA 0.486 58.753 58.200 0.111 0.000 0.886 121 S CB 1.315 64.552 63.200 0.063 0.000 1.109 121 S HN 1.955 nan 8.310 nan 0.000 0.458 122 T N 1.030 115.647 114.554 0.105 0.000 3.215 122 T HA 0.311 4.660 4.350 -0.001 0.000 0.271 122 T C 1.198 175.663 174.700 -0.391 0.000 1.012 122 T CA -0.302 61.781 62.100 -0.029 0.000 0.899 122 T CB 0.153 69.063 68.868 0.070 0.000 1.089 122 T HN 0.586 nan 8.240 nan 0.000 0.552 123 K N 1.591 121.626 120.400 -0.608 0.000 2.063 123 K HA -0.033 4.287 4.320 -0.001 0.000 0.208 123 K C 2.423 178.680 176.600 -0.573 0.000 1.048 123 K CA 1.409 57.045 56.287 -1.086 0.000 0.928 123 K CB -0.566 31.615 32.500 -0.531 0.000 0.713 123 K HN 0.430 nan 8.250 nan 0.000 0.442 124 A N 0.957 123.594 122.820 -0.305 0.000 2.019 124 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 124 A C 1.588 179.075 177.584 -0.161 0.000 1.164 124 A CA 1.469 53.396 52.037 -0.184 0.000 0.644 124 A CB -0.411 18.522 19.000 -0.112 0.000 0.805 124 A HN 0.494 nan 8.150 nan 0.000 0.449 125 N N -0.229 118.361 118.700 -0.182 0.000 2.320 125 N HA 0.099 4.838 4.740 -0.001 0.000 0.237 125 N C -0.581 174.859 175.510 -0.117 0.000 1.129 125 N CA 0.503 53.481 53.050 -0.120 0.000 0.854 125 N CB 0.088 38.520 38.487 -0.091 0.000 1.083 125 N HN 0.194 nan 8.380 nan 0.000 0.504 126 S N 0.155 115.735 115.700 -0.200 0.000 3.641 126 S HA -0.215 4.254 4.470 -0.001 0.000 0.346 126 S C -0.323 174.268 174.600 -0.015 0.000 1.074 126 S CA 0.474 58.614 58.200 -0.099 0.000 1.026 126 S CB -2.216 61.089 63.200 0.174 0.000 0.908 126 S HN 0.672 nan 8.310 nan 0.000 0.479 127 Y N -1.524 118.692 120.300 -0.140 0.000 3.234 127 Y HA -0.316 4.233 4.550 -0.001 0.000 0.207 127 Y C 1.350 177.271 175.900 0.036 0.000 1.316 127 Y CA 0.791 58.769 58.100 -0.204 0.000 1.309 127 Y CB -1.981 36.039 38.460 -0.733 0.000 1.408 127 Y HN 0.578 nan 8.280 nan 0.000 0.544 128 Q N -0.028 119.823 119.800 0.085 0.000 2.425 128 Q HA 0.065 4.404 4.340 -0.001 0.000 0.204 128 Q C 0.784 176.791 176.000 0.011 0.000 0.933 128 Q CA 0.782 56.553 55.803 -0.053 0.000 0.939 128 Q CB 0.548 29.169 28.738 -0.196 0.000 1.044 128 Q HN 0.527 nan 8.270 nan 0.000 0.513 129 S N -1.040 114.687 115.700 0.044 0.000 2.625 129 S HA 0.478 4.947 4.470 -0.001 0.000 0.271 129 S C -0.928 173.685 174.600 0.022 0.000 1.161 129 S CA -1.035 57.173 58.200 0.013 0.000 0.820 129 S CB 1.274 64.460 63.200 -0.023 0.000 1.137 129 S HN -0.015 nan 8.310 nan 0.000 0.470 130 I N 2.619 123.160 120.570 -0.049 0.000 2.395 130 I HA 0.421 4.590 4.170 -0.001 0.000 0.289 130 I C -1.999 174.096 176.117 -0.037 0.000 1.023 130 I CA -2.220 59.014 61.300 -0.111 0.000 1.350 130 I CB 0.226 38.022 38.000 -0.340 0.000 1.409 130 I HN 0.559 nan 8.210 nan 0.000 0.507 131 P HA 0.094 nan 4.420 nan 0.000 0.272 131 P C -0.640 176.739 177.300 0.132 0.000 1.223 131 P CA -0.357 62.835 63.100 0.154 0.000 0.784 131 P CB 0.674 32.550 31.700 0.294 0.000 0.923 132 D N 1.320 121.731 120.400 0.019 0.000 2.455 132 D HA 0.008 4.647 4.640 -0.001 0.000 0.241 132 D C 1.290 177.561 176.300 -0.048 0.000 1.138 132 D CA 0.187 54.116 54.000 -0.120 0.000 0.877 132 D CB 0.078 40.825 40.800 -0.089 0.000 1.187 132 D HN 0.363 nan 8.370 nan 0.000 0.451 133 F N 0.537 120.265 119.950 -0.371 0.000 2.269 133 F HA -0.215 4.311 4.527 -0.001 0.000 0.301 133 F C 2.579 178.056 175.800 -0.538 0.000 1.082 133 F CA 0.416 57.883 58.000 -0.889 0.000 1.360 133 F CB -0.075 38.537 39.000 -0.647 0.000 1.041 133 F HN 0.314 nan 8.300 nan 0.000 0.512 134 S N 0.302 115.963 115.700 -0.066 0.000 2.442 134 S HA -0.211 4.258 4.470 -0.001 0.000 0.236 134 S C 1.272 175.912 174.600 0.067 0.000 1.007 134 S CA 1.212 59.409 58.200 -0.006 0.000 0.965 134 S CB -0.572 62.620 63.200 -0.013 0.000 0.773 134 S HN 0.524 nan 8.310 nan 0.000 0.504 135 E N 0.179 120.459 120.200 0.133 0.000 2.482 135 E HA 0.120 4.469 4.350 -0.001 0.000 0.196 135 E C -0.606 176.216 176.600 0.371 0.000 1.047 135 E CA -0.114 56.420 56.400 0.223 0.000 0.869 135 E CB -0.058 29.781 29.700 0.232 0.000 0.836 135 E HN 0.465 nan 8.360 nan 0.000 0.520 136 F N 2.222 122.248 119.950 0.126 0.000 2.504 136 F HA 0.082 4.609 4.527 -0.001 0.000 0.369 136 F C 0.870 176.726 175.800 0.093 0.000 1.082 136 F CA -0.642 57.434 58.000 0.125 0.000 1.216 136 F CB 0.445 39.517 39.000 0.121 0.000 1.108 136 F HN -0.142 nan 8.300 nan 0.000 0.554 137 Q N 5.255 125.218 119.800 0.271 0.000 2.390 137 Q HA 0.432 4.772 4.340 -0.001 0.000 0.249 137 Q C -0.430 175.647 176.000 0.129 0.000 0.996 137 Q CA -0.203 55.721 55.803 0.201 0.000 0.899 137 Q CB 1.644 30.546 28.738 0.273 0.000 1.216 137 Q HN 0.582 nan 8.270 nan 0.000 0.465 138 L N 1.948 123.175 121.223 0.006 0.000 2.334 138 L HA 0.543 4.883 4.340 -0.001 0.000 0.272 138 L C 0.245 177.009 176.870 -0.176 0.000 1.020 138 L CA -0.853 53.920 54.840 -0.112 0.000 0.812 138 L CB 1.220 43.091 42.059 -0.314 0.000 1.264 138 L HN 0.396 nan 8.230 nan 0.000 0.439 139 N N 0.459 119.075 118.700 -0.139 0.000 2.269 139 N HA 0.126 4.865 4.740 -0.001 0.000 0.304 139 N C 0.351 175.864 175.510 0.004 0.000 1.072 139 N CA -0.488 52.492 53.050 -0.117 0.000 0.802 139 N CB 2.264 40.648 38.487 -0.173 0.000 1.348 139 N HN 0.696 nan 8.380 nan 0.000 0.484 140 E N 0.738 120.935 120.200 -0.006 0.000 2.160 140 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 140 E C 0.444 177.082 176.600 0.063 0.000 0.991 140 E CA 1.316 57.745 56.400 0.048 0.000 0.810 140 E CB -0.181 29.526 29.700 0.011 0.000 0.742 140 E HN 0.515 nan 8.360 nan 0.000 0.466 141 N N 1.264 119.976 118.700 0.019 0.000 2.279 141 N HA 0.005 4.744 4.740 -0.001 0.000 0.226 141 N C -0.832 174.664 175.510 -0.023 0.000 1.126 141 N CA -0.156 52.894 53.050 -0.001 0.000 0.846 141 N CB -0.034 38.445 38.487 -0.013 0.000 1.050 141 N HN -0.045 nan 8.380 nan 0.000 0.502 142 D N 1.150 121.549 120.400 -0.002 0.000 2.493 142 D HA 0.064 4.704 4.640 -0.001 0.000 0.240 142 D C 1.056 177.279 176.300 -0.129 0.000 1.142 142 D CA 0.117 54.074 54.000 -0.072 0.000 0.872 142 D CB 1.449 42.255 40.800 0.011 0.000 1.173 142 D HN 0.350 nan 8.370 nan 0.000 0.467 143 A N 3.231 125.931 122.820 -0.200 0.000 1.968 143 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 143 A C 0.261 177.828 177.584 -0.029 0.000 1.169 143 A CA 1.135 53.100 52.037 -0.120 0.000 0.638 143 A CB -0.313 18.625 19.000 -0.104 0.000 0.812 143 A HN 0.703 nan 8.150 nan 0.000 0.446 144 Y N -5.345 114.908 120.300 -0.078 0.000 2.774 144 Y HA 0.600 5.149 4.550 -0.001 0.000 0.346 144 Y C -1.486 174.352 175.900 -0.104 0.000 1.222 144 Y CA -1.793 56.244 58.100 -0.105 0.000 1.088 144 Y CB 0.523 38.947 38.460 -0.059 0.000 1.354 144 Y HN 0.028 nan 8.280 nan 0.000 0.455 145 L N 3.128 124.430 121.223 0.131 0.000 2.325 145 L HA 0.499 4.839 4.340 -0.001 0.000 0.281 145 L C -1.189 175.746 176.870 0.108 0.000 1.004 145 L CA -0.373 54.513 54.840 0.077 0.000 0.823 145 L CB 1.088 43.192 42.059 0.076 0.000 1.236 145 L HN 0.885 nan 8.230 nan 0.000 0.415 146 H N 6.254 125.262 119.070 -0.103 0.000 2.459 146 H HA 0.563 5.118 4.556 -0.001 0.000 0.332 146 H C -0.953 174.342 175.328 -0.056 0.000 1.094 146 H CA -0.458 55.505 56.048 -0.142 0.000 1.224 146 H CB 1.519 31.001 29.762 -0.466 0.000 1.449 146 H HN 0.784 nan 8.280 nan 0.000 0.484 147 I N 1.238 121.637 120.570 -0.284 0.000 3.002 147 I HA 0.500 4.670 4.170 -0.001 0.000 0.310 147 I C -0.997 174.993 176.117 -0.212 0.000 1.087 147 I CA -0.861 60.377 61.300 -0.104 0.000 1.017 147 I CB 2.608 40.502 38.000 -0.176 0.000 1.226 147 I HN 0.335 nan 8.210 nan 0.000 0.443 148 T N 1.830 116.418 114.554 0.057 0.000 2.842 148 T HA 0.212 4.561 4.350 -0.001 0.000 0.308 148 T C 1.007 175.801 174.700 0.157 0.000 1.041 148 T CA -0.227 61.933 62.100 0.101 0.000 0.964 148 T CB 1.300 70.322 68.868 0.255 0.000 0.972 148 T HN 0.823 nan 8.240 nan 0.000 0.460 149 S N 3.105 118.829 115.700 0.041 0.000 2.382 149 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 149 S C 0.758 175.581 174.600 0.372 0.000 1.027 149 S CA 0.542 58.869 58.200 0.211 0.000 0.991 149 S CB -0.251 63.059 63.200 0.184 0.000 0.823 149 S HN 0.629 nan 8.310 nan 0.000 0.469 150 N N 1.345 120.199 118.700 0.256 0.000 2.461 150 N HA 0.293 5.032 4.740 -0.001 0.000 0.284 150 N C -2.008 173.659 175.510 0.262 0.000 1.049 150 N CA -0.502 52.704 53.050 0.260 0.000 0.889 150 N CB 1.006 39.624 38.487 0.219 0.000 1.365 150 N HN 0.101 nan 8.380 nan 0.000 0.499 151 N N 2.740 121.614 118.700 0.290 0.000 2.602 151 N HA 0.076 4.815 4.740 -0.001 0.000 0.238 151 N C 0.355 176.062 175.510 0.328 0.000 1.084 151 N CA 0.028 53.267 53.050 0.314 0.000 0.952 151 N CB 1.006 39.654 38.487 0.269 0.000 1.244 151 N HN 0.612 nan 8.380 nan 0.000 0.512 152 T N 0.896 115.674 114.554 0.374 0.000 2.759 152 T HA -0.084 4.265 4.350 -0.001 0.000 0.269 152 T C 1.966 176.808 174.700 0.235 0.000 1.042 152 T CA 0.945 63.240 62.100 0.326 0.000 1.140 152 T CB 0.172 69.261 68.868 0.369 0.000 0.864 152 T HN 0.440 nan 8.240 nan 0.000 0.455 153 I N -0.852 119.814 120.570 0.161 0.000 2.500 153 I HA -0.049 4.120 4.170 -0.001 0.000 0.252 153 I C 1.743 177.681 176.117 -0.298 0.000 1.142 153 I CA 1.230 62.436 61.300 -0.155 0.000 1.451 153 I CB -0.116 37.599 38.000 -0.476 0.000 1.093 153 I HN 0.225 nan 8.210 nan 0.000 0.430 154 Y N 0.318 120.645 120.300 0.046 0.000 2.497 154 Y HA 0.262 4.811 4.550 -0.001 0.000 0.265 154 Y C 1.766 177.779 175.900 0.189 0.000 1.111 154 Y CA 0.420 58.559 58.100 0.064 0.000 1.288 154 Y CB 0.359 38.899 38.460 0.133 0.000 1.082 154 Y HN 0.207 nan 8.280 nan 0.000 0.536 155 G N 1.575 110.547 108.800 0.286 0.000 2.198 155 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.257 155 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.257 155 G C 0.085 175.162 174.900 0.295 0.000 1.042 155 G CA 0.448 45.715 45.100 0.278 0.000 0.791 155 G HN 0.428 nan 8.290 nan 0.000 0.502 156 T N -3.310 111.415 114.554 0.284 0.000 2.932 156 T HA 0.792 5.141 4.350 -0.001 0.000 0.289 156 T C -0.649 174.179 174.700 0.214 0.000 1.039 156 T CA -0.187 62.045 62.100 0.221 0.000 1.024 156 T CB 2.873 71.862 68.868 0.202 0.000 1.090 156 T HN 0.785 nan 8.240 nan 0.000 0.496 157 Q N 0.603 120.504 119.800 0.168 0.000 2.353 157 Q HA 0.350 4.689 4.340 -0.001 0.000 0.275 157 Q C -1.782 174.316 176.000 0.163 0.000 1.029 157 Q CA -0.833 55.099 55.803 0.215 0.000 0.848 157 Q CB 1.856 30.710 28.738 0.194 0.000 1.390 157 Q HN 0.764 nan 8.270 nan 0.000 0.401 158 Y N 2.386 122.738 120.300 0.087 0.000 2.620 158 Y HA -0.082 4.468 4.550 -0.001 0.000 0.330 158 Y C 1.343 177.152 175.900 -0.151 0.000 1.186 158 Y CA 0.616 58.705 58.100 -0.018 0.000 1.467 158 Y CB 0.725 39.141 38.460 -0.074 0.000 1.262 158 Y HN 0.601 nan 8.280 nan 0.000 0.550 159 Q N 2.118 121.893 119.800 -0.042 0.000 2.269 159 Q HA 0.024 4.364 4.340 -0.001 0.000 0.201 159 Q C -0.228 175.686 176.000 -0.143 0.000 0.946 159 Q CA 0.701 56.456 55.803 -0.080 0.000 0.877 159 Q CB -0.088 28.600 28.738 -0.084 0.000 0.963 159 Q HN 0.872 nan 8.270 nan 0.000 0.472 160 N N -1.634 116.946 118.700 -0.201 0.000 3.179 160 N HA 0.443 5.182 4.740 -0.001 0.000 0.250 160 N C -1.433 173.962 175.510 -0.192 0.000 1.507 160 N CA -0.676 52.251 53.050 -0.206 0.000 0.883 160 N CB 0.293 38.794 38.487 0.024 0.000 1.435 160 N HN -0.154 nan 8.380 nan 0.000 0.532 161 F N -0.751 119.408 119.950 0.349 0.000 2.563 161 F HA 0.668 5.194 4.527 -0.001 0.000 0.316 161 F C -2.134 173.619 175.800 -0.078 0.000 1.076 161 F CA -1.761 56.331 58.000 0.153 0.000 0.921 161 F CB 2.529 41.559 39.000 0.049 0.000 1.209 161 F HN 0.283 nan 8.300 nan 0.000 0.462 162 P HA 0.085 nan 4.420 nan 0.000 0.274 162 P C -0.937 176.256 177.300 -0.178 0.000 1.231 162 P CA -0.297 62.521 63.100 -0.471 0.000 0.790 162 P CB 0.997 32.199 31.700 -0.830 0.000 0.951 163 E N 2.078 122.226 120.200 -0.087 0.000 2.105 163 E HA 0.308 4.657 4.350 -0.001 0.000 0.285 163 E C -0.222 176.360 176.600 -0.031 0.000 1.055 163 E CA -0.345 56.022 56.400 -0.054 0.000 0.843 163 E CB 0.092 29.785 29.700 -0.011 0.000 1.067 163 E HN 0.295 nan 8.360 nan 0.000 0.398 164 I N 3.379 123.930 120.570 -0.032 0.000 2.389 164 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 164 I C 0.820 176.964 176.117 0.045 0.000 0.999 164 I CA -0.404 60.926 61.300 0.051 0.000 1.129 164 I CB 1.338 39.355 38.000 0.028 0.000 1.288 164 I HN 0.302 nan 8.210 nan 0.000 0.444 165 N N 3.644 122.411 118.700 0.112 0.000 2.257 165 N HA -0.026 4.713 4.740 -0.001 0.000 0.200 165 N C 1.328 176.887 175.510 0.082 0.000 1.163 165 N CA 0.181 53.272 53.050 0.068 0.000 0.891 165 N CB 0.504 39.025 38.487 0.057 0.000 1.067 165 N HN 0.653 nan 8.380 nan 0.000 0.497 166 H N -0.090 118.975 119.070 -0.007 0.000 2.563 166 H HA 0.551 5.106 4.556 -0.001 0.000 0.264 166 H C 0.130 175.455 175.328 -0.006 0.000 0.957 166 H CA 0.090 56.134 56.048 -0.007 0.000 1.173 166 H CB 0.570 30.328 29.762 -0.006 0.000 1.420 166 H HN 0.035 nan 8.280 nan 0.000 0.551 167 A N 1.284 123.757 122.820 -0.578 0.000 2.597 167 A HA 0.486 4.806 4.320 -0.001 0.000 0.292 167 A C -2.973 174.463 177.584 -0.247 0.000 1.057 167 A CA -1.376 50.389 52.037 -0.453 0.000 0.674 167 A CB 1.285 19.866 19.000 -0.699 0.000 1.278 167 A HN 0.072 nan 8.150 nan 0.000 0.416 168 P HA 0.372 nan 4.420 nan 0.000 0.275 168 P C -0.704 176.579 177.300 -0.029 0.000 1.227 168 P CA -0.119 62.947 63.100 -0.056 0.000 0.781 168 P CB 0.752 32.441 31.700 -0.018 0.000 0.906 169 L N 4.705 125.896 121.223 -0.054 0.000 2.290 169 L HA 0.326 4.665 4.340 -0.001 0.000 0.284 169 L C -0.521 176.381 176.870 0.053 0.000 1.078 169 L CA -0.044 54.766 54.840 -0.050 0.000 0.815 169 L CB -0.130 41.792 42.059 -0.227 0.000 1.162 169 L HN 0.175 nan 8.230 nan 0.000 0.435 170 I N 5.078 125.669 120.570 0.035 0.000 2.509 170 I HA 0.698 4.867 4.170 -0.001 0.000 0.293 170 I C -0.139 175.866 176.117 -0.187 0.000 1.020 170 I CA -0.841 60.452 61.300 -0.011 0.000 1.088 170 I CB 1.172 39.140 38.000 -0.053 0.000 1.267 170 I HN 0.726 nan 8.210 nan 0.000 0.430 171 A N 3.841 126.497 122.820 -0.272 0.000 2.374 171 A HA 0.531 4.850 4.320 -0.001 0.000 0.305 171 A C -0.900 176.243 177.584 -0.735 0.000 1.053 171 A CA -0.577 51.148 52.037 -0.520 0.000 0.726 171 A CB 1.281 19.942 19.000 -0.563 0.000 1.229 171 A HN 0.644 nan 8.150 nan 0.000 0.431 172 D N 3.054 122.971 120.400 -0.804 0.000 2.374 172 D HA 0.311 4.950 4.640 -0.001 0.000 0.240 172 D C 0.349 176.357 176.300 -0.486 0.000 1.229 172 D CA 0.107 53.553 54.000 -0.923 0.000 0.895 172 D CB 0.278 40.902 40.800 -0.294 0.000 1.046 172 D HN 0.443 nan 8.370 nan 0.000 0.498 173 M N 2.244 121.546 119.600 -0.496 0.000 2.549 173 M HA 0.058 4.537 4.480 -0.001 0.000 0.273 173 M C 1.622 177.794 176.300 -0.213 0.000 1.213 173 M CA -0.357 54.767 55.300 -0.293 0.000 0.976 173 M CB 0.411 32.816 32.600 -0.324 0.000 1.457 173 M HN 0.156 nan 8.290 nan 0.000 0.485 174 S N 1.251 116.811 115.700 -0.233 0.000 2.372 174 S HA -0.153 4.316 4.470 -0.001 0.000 0.227 174 S C 1.853 176.352 174.600 -0.169 0.000 1.044 174 S CA 2.242 60.319 58.200 -0.205 0.000 1.050 174 S CB -0.171 62.876 63.200 -0.255 0.000 0.901 174 S HN 0.692 nan 8.310 nan 0.000 0.447 175 S N 0.603 116.250 115.700 -0.088 0.000 2.557 175 S HA 0.136 4.605 4.470 -0.001 0.000 0.223 175 S C 0.409 175.074 174.600 0.108 0.000 0.969 175 S CA 0.293 58.496 58.200 0.005 0.000 0.927 175 S CB 0.121 63.412 63.200 0.152 0.000 0.806 175 S HN 0.622 nan 8.310 nan 0.000 0.489 176 D N -0.100 120.331 120.400 0.051 0.000 2.530 176 D HA 0.186 4.826 4.640 -0.001 0.000 0.253 176 D C -0.003 176.317 176.300 0.033 0.000 1.338 176 D CA -0.620 53.436 54.000 0.093 0.000 0.806 176 D CB -0.798 40.090 40.800 0.147 0.000 1.160 176 D HN 0.358 nan 8.370 nan 0.000 0.514 177 I N 1.573 122.120 120.570 -0.038 0.000 2.710 177 I HA 0.131 4.300 4.170 -0.001 0.000 0.286 177 I C 0.783 176.884 176.117 -0.026 0.000 1.181 177 I CA -0.132 61.128 61.300 -0.066 0.000 1.430 177 I CB 0.346 38.279 38.000 -0.113 0.000 1.367 177 I HN 0.137 nan 8.210 nan 0.000 0.577 178 L N 5.493 126.703 121.223 -0.022 0.000 3.717 178 L HA -0.242 4.098 4.340 -0.001 0.000 0.414 178 L C 1.194 178.083 176.870 0.031 0.000 1.228 178 L CA 1.644 56.483 54.840 -0.002 0.000 0.918 178 L CB -2.131 39.922 42.059 -0.011 0.000 1.865 178 L HN 0.922 nan 8.230 nan 0.000 0.922 179 S N -1.343 114.389 115.700 0.052 0.000 2.540 179 S HA 0.415 4.885 4.470 -0.001 0.000 0.218 179 S C 0.634 175.275 174.600 0.069 0.000 0.977 179 S CA 0.171 58.419 58.200 0.080 0.000 0.918 179 S CB 0.209 63.479 63.200 0.116 0.000 0.806 179 S HN 0.794 nan 8.310 nan 0.000 0.496 180 R N -1.337 119.196 120.500 0.056 0.000 2.765 180 R HA 0.498 4.837 4.340 -0.001 0.000 0.277 180 R C -3.722 172.606 176.300 0.047 0.000 1.028 180 R CA -1.721 54.412 56.100 0.055 0.000 0.860 180 R CB -0.687 29.660 30.300 0.079 0.000 1.270 180 R HN -0.087 nan 8.270 nan 0.000 0.484 181 P HA 0.215 nan 4.420 nan 0.000 0.269 181 P C -0.875 176.470 177.300 0.074 0.000 1.215 181 P CA -0.236 62.888 63.100 0.040 0.000 0.780 181 P CB 0.503 32.224 31.700 0.035 0.000 0.898 182 L N 1.343 122.599 121.223 0.055 0.000 2.455 182 L HA 0.401 4.741 4.340 -0.001 0.000 0.264 182 L C 0.240 177.149 176.870 0.065 0.000 0.968 182 L CA -0.879 54.011 54.840 0.085 0.000 0.827 182 L CB 2.475 44.530 42.059 -0.007 0.000 1.317 182 L HN 0.241 nan 8.230 nan 0.000 0.407 183 K N 2.139 122.615 120.400 0.126 0.000 2.184 183 K HA 0.229 4.548 4.320 -0.001 0.000 0.259 183 K C 0.560 177.221 176.600 0.101 0.000 1.119 183 K CA -0.270 56.070 56.287 0.088 0.000 0.991 183 K CB 0.890 33.451 32.500 0.103 0.000 1.522 183 K HN 0.489 nan 8.250 nan 0.000 0.405 184 V N 2.816 122.719 119.914 -0.018 0.000 2.469 184 V HA -0.283 3.837 4.120 -0.001 0.000 0.251 184 V C 1.919 177.978 176.094 -0.059 0.000 1.064 184 V CA 2.059 64.299 62.300 -0.100 0.000 1.066 184 V CB -0.814 30.792 31.823 -0.363 0.000 0.667 184 V HN 0.850 nan 8.190 nan 0.000 0.461 185 N N 0.455 119.116 118.700 -0.065 0.000 2.609 185 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 185 N C 1.511 177.045 175.510 0.041 0.000 1.157 185 N CA 1.006 54.089 53.050 0.054 0.000 0.918 185 N CB -0.543 37.983 38.487 0.064 0.000 0.978 185 N HN 0.583 nan 8.380 nan 0.000 0.448 186 Q N -1.103 118.662 119.800 -0.059 0.000 2.369 186 Q HA 0.076 4.415 4.340 -0.001 0.000 0.206 186 Q C -0.489 175.188 176.000 -0.539 0.000 0.963 186 Q CA 0.614 56.214 55.803 -0.338 0.000 0.894 186 Q CB -0.006 28.400 28.738 -0.553 0.000 0.965 186 Q HN 0.400 nan 8.270 nan 0.000 0.475 187 F N -1.840 118.088 119.950 -0.037 0.000 2.522 187 F HA 0.389 4.916 4.527 -0.001 0.000 0.324 187 F C 1.209 177.054 175.800 0.075 0.000 1.077 187 F CA -0.851 57.122 58.000 -0.045 0.000 0.944 187 F CB 1.379 40.299 39.000 -0.133 0.000 1.175 187 F HN -0.192 nan 8.300 nan 0.000 0.468 188 G N 1.617 110.515 108.800 0.164 0.000 2.453 188 G HA2 0.087 4.046 3.960 -0.001 0.000 0.215 188 G HA3 0.087 4.046 3.960 -0.001 0.000 0.215 188 G C 0.151 175.096 174.900 0.076 0.000 1.147 188 G CA 0.373 45.520 45.100 0.078 0.000 0.802 188 G HN 0.447 nan 8.290 nan 0.000 0.535 189 M N 0.167 119.824 119.600 0.094 0.000 2.414 189 M HA 0.513 4.992 4.480 -0.001 0.000 0.287 189 M C -2.287 174.003 176.300 -0.016 0.000 1.181 189 M CA -0.555 54.755 55.300 0.017 0.000 0.933 189 M CB 2.326 34.870 32.600 -0.092 0.000 1.732 189 M HN -0.089 nan 8.290 nan 0.000 0.486 190 I N 4.986 125.506 120.570 -0.082 0.000 2.545 190 I HA 0.518 4.688 4.170 -0.001 0.000 0.292 190 I C -1.429 174.659 176.117 -0.049 0.000 1.040 190 I CA -0.717 60.445 61.300 -0.230 0.000 1.068 190 I CB 2.252 40.004 38.000 -0.412 0.000 1.251 190 I HN 0.696 nan 8.210 nan 0.000 0.424 191 Y N 4.070 124.274 120.300 -0.160 0.000 2.581 191 Y HA 0.950 5.500 4.550 -0.001 0.000 0.345 191 Y C -0.920 174.915 175.900 -0.108 0.000 1.036 191 Y CA -1.336 56.704 58.100 -0.099 0.000 1.042 191 Y CB 1.862 40.297 38.460 -0.043 0.000 1.289 191 Y HN 0.572 nan 8.280 nan 0.000 0.471 192 A N 1.360 124.200 122.820 0.033 0.000 2.512 192 A HA 0.616 4.935 4.320 -0.001 0.000 0.294 192 A C -0.285 177.274 177.584 -0.041 0.000 1.054 192 A CA -0.343 51.646 52.037 -0.079 0.000 0.756 192 A CB 0.493 19.419 19.000 -0.123 0.000 1.293 192 A HN 1.585 nan 8.150 nan 0.000 0.395 193 G N 0.759 109.509 108.800 -0.084 0.000 2.414 193 G HA2 0.517 4.476 3.960 -0.001 0.000 0.236 193 G HA3 0.517 4.476 3.960 -0.001 0.000 0.236 193 G C 1.081 175.909 174.900 -0.119 0.000 1.293 193 G CA 0.352 45.389 45.100 -0.106 0.000 0.869 193 G HN 1.860 nan 8.290 nan 0.000 0.556 194 A N 1.892 124.649 122.820 -0.105 0.000 2.067 194 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 194 A C 2.173 179.668 177.584 -0.148 0.000 1.158 194 A CA 1.479 53.445 52.037 -0.118 0.000 0.661 194 A CB -0.135 18.795 19.000 -0.117 0.000 0.801 194 A HN 0.732 nan 8.150 nan 0.000 0.452 195 Q N -0.392 119.318 119.800 -0.150 0.000 2.452 195 Q HA 0.034 4.373 4.340 -0.001 0.000 0.214 195 Q C 0.564 176.428 176.000 -0.227 0.000 0.966 195 Q CA 0.956 56.669 55.803 -0.150 0.000 0.964 195 Q CB -0.073 28.603 28.738 -0.104 0.000 0.992 195 Q HN 0.622 nan 8.270 nan 0.000 0.517 196 K N -0.095 120.097 120.400 -0.346 0.000 2.354 196 K HA 0.193 4.512 4.320 -0.001 0.000 0.210 196 K C 1.103 177.374 176.600 -0.549 0.000 1.184 196 K CA 0.463 56.311 56.287 -0.732 0.000 0.880 196 K CB 0.529 32.466 32.500 -0.939 0.000 1.328 196 K HN 0.014 nan 8.250 nan 0.000 0.466 197 N N -0.302 118.215 118.700 -0.304 0.000 2.171 197 N HA 0.245 4.984 4.740 -0.001 0.000 0.212 197 N C 0.592 176.066 175.510 -0.060 0.000 1.184 197 N CA 0.306 53.287 53.050 -0.116 0.000 0.888 197 N CB 1.134 39.591 38.487 -0.050 0.000 1.038 197 N HN 0.035 nan 8.380 nan 0.000 0.517 198 L N -1.674 119.487 121.223 -0.104 0.000 2.749 198 L HA 0.488 4.828 4.340 -0.001 0.000 0.242 198 L C 0.896 177.700 176.870 -0.111 0.000 1.103 198 L CA -0.040 54.751 54.840 -0.082 0.000 0.906 198 L CB 0.797 42.806 42.059 -0.084 0.000 1.228 198 L HN 0.029 nan 8.230 nan 0.000 0.517 199 G N -0.095 108.627 108.800 -0.130 0.000 2.317 199 G HA2 0.204 4.164 3.960 -0.001 0.000 0.293 199 G HA3 0.204 4.164 3.960 -0.001 0.000 0.293 199 G C -3.191 171.632 174.900 -0.129 0.000 1.287 199 G CA -0.570 44.441 45.100 -0.149 0.000 0.850 199 G HN -0.323 nan 8.290 nan 0.000 0.515 200 P HA 0.387 nan 4.420 nan 0.000 0.279 200 P C 0.491 177.748 177.300 -0.072 0.000 1.276 200 P CA -0.012 63.043 63.100 -0.076 0.000 0.801 200 P CB 1.352 33.029 31.700 -0.038 0.000 1.127 201 S N -1.617 114.055 115.700 -0.047 0.000 2.584 201 S HA 0.435 4.904 4.470 -0.001 0.000 0.270 201 S C 1.178 175.759 174.600 -0.032 0.000 1.346 201 S CA 0.550 58.723 58.200 -0.045 0.000 1.018 201 S CB -0.378 62.804 63.200 -0.029 0.000 0.899 201 S HN 0.976 nan 8.310 nan 0.000 0.542 202 G N -0.627 108.151 108.800 -0.037 0.000 2.211 202 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.201 202 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.201 202 G C -0.130 174.750 174.900 -0.033 0.000 0.997 202 G CA -0.053 45.031 45.100 -0.027 0.000 0.652 202 G HN 1.525 nan 8.290 nan 0.000 0.500 203 V N 0.938 120.823 119.914 -0.049 0.000 2.876 203 V HA 0.862 4.982 4.120 -0.001 0.000 0.312 203 V C -0.604 175.470 176.094 -0.034 0.000 1.085 203 V CA 0.274 62.550 62.300 -0.039 0.000 0.945 203 V CB 2.368 34.144 31.823 -0.078 0.000 1.017 203 V HN 0.369 nan 8.190 nan 0.000 0.428 204 T N 4.872 119.430 114.554 0.006 0.000 2.812 204 T HA 0.511 4.861 4.350 -0.001 0.000 0.282 204 T C -0.670 174.090 174.700 0.101 0.000 0.990 204 T CA -0.295 61.818 62.100 0.021 0.000 0.960 204 T CB 1.471 70.336 68.868 -0.005 0.000 0.948 204 T HN 0.507 nan 8.240 nan 0.000 0.438 205 V N 4.232 124.210 119.914 0.108 0.000 2.461 205 V HA 0.403 4.522 4.120 -0.001 0.000 0.275 205 V C -0.092 176.064 176.094 0.103 0.000 1.047 205 V CA -0.465 61.934 62.300 0.166 0.000 0.955 205 V CB 1.269 33.175 31.823 0.138 0.000 0.988 205 V HN 0.694 nan 8.190 nan 0.000 0.471 206 V N 6.882 126.843 119.914 0.079 0.000 2.443 206 V HA 0.486 4.605 4.120 -0.001 0.000 0.293 206 V C -0.272 175.818 176.094 -0.006 0.000 1.021 206 V CA -0.403 61.929 62.300 0.054 0.000 0.848 206 V CB 1.680 33.547 31.823 0.073 0.000 0.998 206 V HN 0.678 nan 8.190 nan 0.000 0.424 207 I N 5.248 125.810 120.570 -0.015 0.000 2.312 207 I HA 0.532 4.701 4.170 -0.001 0.000 0.290 207 I C -0.423 175.726 176.117 0.053 0.000 1.008 207 I CA -0.554 60.745 61.300 -0.001 0.000 1.226 207 I CB 1.739 39.712 38.000 -0.046 0.000 1.371 207 I HN 0.383 nan 8.210 nan 0.000 0.468 208 V N 7.186 127.139 119.914 0.065 0.000 2.656 208 V HA 0.336 4.455 4.120 -0.001 0.000 0.307 208 V C -0.221 175.809 176.094 -0.107 0.000 1.051 208 V CA -0.828 61.453 62.300 -0.032 0.000 0.893 208 V CB 2.117 33.837 31.823 -0.172 0.000 0.999 208 V HN 0.723 nan 8.190 nan 0.000 0.426 209 K N 5.363 125.556 120.400 -0.345 0.000 2.378 209 K HA 0.208 4.527 4.320 -0.001 0.000 0.288 209 K C 1.089 177.470 176.600 -0.365 0.000 1.057 209 K CA 0.014 55.849 56.287 -0.753 0.000 0.971 209 K CB 0.565 32.632 32.500 -0.723 0.000 0.975 209 K HN 0.702 nan 8.250 nan 0.000 0.475 210 K N 2.137 122.363 120.400 -0.289 0.000 2.063 210 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 210 K C 1.082 177.608 176.600 -0.124 0.000 1.048 210 K CA 1.984 58.181 56.287 -0.152 0.000 0.928 210 K CB -0.014 32.424 32.500 -0.102 0.000 0.713 210 K HN 0.719 nan 8.250 nan 0.000 0.442 211 D N 0.822 121.138 120.400 -0.139 0.000 2.363 211 D HA -0.119 4.520 4.640 -0.001 0.000 0.220 211 D C 1.673 177.920 176.300 -0.087 0.000 0.994 211 D CA 0.349 54.293 54.000 -0.094 0.000 0.890 211 D CB -0.103 40.647 40.800 -0.083 0.000 0.906 211 D HN 0.082 nan 8.370 nan 0.000 0.530 212 L N -0.740 120.415 121.223 -0.114 0.000 2.179 212 L HA 0.226 4.565 4.340 -0.001 0.000 0.208 212 L C 1.451 178.283 176.870 -0.064 0.000 1.096 212 L CA 1.325 56.111 54.840 -0.091 0.000 0.779 212 L CB 0.039 42.027 42.059 -0.119 0.000 0.922 212 L HN 0.103 nan 8.230 nan 0.000 0.443 213 L N -0.441 120.739 121.223 -0.071 0.000 3.259 213 L HA 0.191 4.531 4.340 -0.001 0.000 0.292 213 L C 0.710 177.592 176.870 0.020 0.000 1.219 213 L CA 0.032 54.855 54.840 -0.028 0.000 1.035 213 L CB 0.036 42.024 42.059 -0.118 0.000 1.424 213 L HN 0.313 nan 8.230 nan 0.000 0.603 214 N N -0.379 118.318 118.700 -0.005 0.000 2.434 214 N HA 0.032 4.771 4.740 -0.001 0.000 0.196 214 N C 0.384 175.896 175.510 0.004 0.000 1.183 214 N CA 0.497 53.549 53.050 0.002 0.000 0.849 214 N CB -0.313 38.164 38.487 -0.016 0.000 0.992 214 N HN 0.194 nan 8.380 nan 0.000 0.460 215 T N -1.491 113.068 114.554 0.009 0.000 2.856 215 T HA 0.657 5.007 4.350 -0.001 0.000 0.283 215 T C 0.133 174.838 174.700 0.007 0.000 1.008 215 T CA -0.622 61.480 62.100 0.004 0.000 0.997 215 T CB 0.776 69.645 68.868 0.002 0.000 0.992 215 T HN 0.456 nan 8.240 nan 0.000 0.454 216 K N 1.369 121.767 120.400 -0.004 0.000 2.436 216 K HA 0.585 4.904 4.320 -0.001 0.000 0.275 216 K C -0.031 176.568 176.600 -0.002 0.000 0.999 216 K CA -0.244 56.036 56.287 -0.012 0.000 0.980 216 K CB -0.012 32.476 32.500 -0.020 0.000 0.919 216 K HN 0.797 nan 8.250 nan 0.000 0.484 217 V N 1.826 121.738 119.914 -0.003 0.000 2.347 217 V HA 0.523 4.642 4.120 -0.001 0.000 0.280 217 V C 0.766 176.856 176.094 -0.007 0.000 1.021 217 V CA -0.762 61.540 62.300 0.004 0.000 0.847 217 V CB 0.491 32.324 31.823 0.016 0.000 0.990 217 V HN 1.057 nan 8.190 nan 0.000 0.444 218 E N 2.985 123.183 120.200 -0.002 0.000 2.480 218 E HA 0.391 4.740 4.350 -0.001 0.000 0.258 218 E C 1.059 177.656 176.600 -0.005 0.000 0.984 218 E CA 0.920 57.317 56.400 -0.005 0.000 0.930 218 E CB -0.161 29.539 29.700 -0.000 0.000 0.936 218 E HN 1.923 nan 8.360 nan 0.000 0.466 219 Q N -0.723 119.071 119.800 -0.010 0.000 2.360 219 Q HA -0.122 4.217 4.340 -0.001 0.000 0.192 219 Q C 0.603 176.595 176.000 -0.013 0.000 0.615 219 Q CA 1.135 56.933 55.803 -0.009 0.000 1.355 219 Q CB -2.718 26.019 28.738 -0.001 0.000 1.324 219 Q HN 1.540 nan 8.270 nan 0.000 0.885 220 V N 1.995 121.896 119.914 -0.021 0.000 2.465 220 V HA 0.528 4.648 4.120 -0.001 0.000 0.279 220 V C -1.859 174.206 176.094 -0.049 0.000 1.045 220 V CA -1.163 61.118 62.300 -0.032 0.000 0.938 220 V CB 1.526 33.327 31.823 -0.037 0.000 0.986 220 V HN 0.474 nan 8.190 nan 0.000 0.467 221 P HA 0.044 nan 4.420 nan 0.000 0.266 221 P C 1.132 178.376 177.300 -0.094 0.000 1.193 221 P CA 0.297 63.364 63.100 -0.053 0.000 0.770 221 P CB 0.392 32.069 31.700 -0.039 0.000 0.836 222 T N 1.348 115.834 114.554 -0.113 0.000 2.665 222 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 222 T C 1.704 176.221 174.700 -0.305 0.000 1.035 222 T CA 1.403 63.368 62.100 -0.225 0.000 1.151 222 T CB -0.429 68.309 68.868 -0.217 0.000 0.862 222 T HN 0.374 nan 8.240 nan 0.000 0.438 223 M N 0.447 119.942 119.600 -0.175 0.000 2.460 223 M HA 0.137 4.616 4.480 -0.001 0.000 0.263 223 M C 1.688 177.998 176.300 0.018 0.000 1.071 223 M CA 1.050 56.313 55.300 -0.062 0.000 1.096 223 M CB -0.895 31.738 32.600 0.055 0.000 1.408 223 M HN 0.271 nan 8.290 nan 0.000 0.463 224 L N -0.890 120.284 121.223 -0.081 0.000 2.607 224 L HA 0.088 4.427 4.340 -0.001 0.000 0.228 224 L C 0.497 177.242 176.870 -0.208 0.000 1.123 224 L CA -0.093 54.670 54.840 -0.128 0.000 0.890 224 L CB 0.053 42.049 42.059 -0.104 0.000 1.103 224 L HN 0.201 nan 8.230 nan 0.000 0.468 225 Q N -0.731 118.958 119.800 -0.185 0.000 2.279 225 Q HA 0.099 4.438 4.340 -0.001 0.000 0.256 225 Q C 0.156 176.073 176.000 -0.138 0.000 0.937 225 Q CA -0.249 55.452 55.803 -0.170 0.000 0.933 225 Q CB 0.964 29.616 28.738 -0.144 0.000 1.189 225 Q HN 0.198 nan 8.270 nan 0.000 0.417 226 Y N 1.323 121.644 120.300 0.034 0.000 2.207 226 Y HA -0.307 4.242 4.550 -0.001 0.000 0.287 226 Y C 2.281 178.194 175.900 0.020 0.000 1.156 226 Y CA 1.257 59.396 58.100 0.065 0.000 1.182 226 Y CB -0.127 38.344 38.460 0.018 0.000 0.979 226 Y HN 0.811 nan 8.280 nan 0.000 0.521 227 A N -0.256 122.622 122.820 0.096 0.000 1.940 227 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 227 A C 2.256 179.800 177.584 -0.067 0.000 1.176 227 A CA 2.278 54.326 52.037 0.017 0.000 0.631 227 A CB -1.236 17.759 19.000 -0.007 0.000 0.814 227 A HN 0.432 nan 8.150 nan 0.000 0.446 228 T N -0.651 113.777 114.554 -0.209 0.000 2.684 228 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 228 T C 1.791 176.273 174.700 -0.364 0.000 1.036 228 T CA 1.673 63.517 62.100 -0.427 0.000 1.148 228 T CB -0.466 67.912 68.868 -0.816 0.000 0.863 228 T HN 0.668 nan 8.240 nan 0.000 0.436 229 H N 0.160 119.213 119.070 -0.029 0.000 2.436 229 H HA 0.196 4.751 4.556 -0.001 0.000 0.294 229 H C 2.395 177.759 175.328 0.060 0.000 1.048 229 H CA 0.720 56.795 56.048 0.044 0.000 1.353 229 H CB -0.280 29.514 29.762 0.054 0.000 1.414 229 H HN 0.338 nan 8.280 nan 0.000 0.536 230 I N 1.141 121.794 120.570 0.139 0.000 2.142 230 I HA -0.261 3.908 4.170 -0.001 0.000 0.240 230 I C 2.420 178.573 176.117 0.059 0.000 1.078 230 I CA 1.369 62.719 61.300 0.084 0.000 1.343 230 I CB -0.128 37.908 38.000 0.059 0.000 1.046 230 I HN 0.108 nan 8.210 nan 0.000 0.405 231 K N 0.249 120.670 120.400 0.036 0.000 2.097 231 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 231 K C 1.835 178.470 176.600 0.059 0.000 1.049 231 K CA 1.475 57.781 56.287 0.033 0.000 0.933 231 K CB -0.078 32.427 32.500 0.009 0.000 0.717 231 K HN 0.205 nan 8.250 nan 0.000 0.442 232 S N 0.858 116.608 115.700 0.082 0.000 2.605 232 S HA -0.032 4.437 4.470 -0.001 0.000 0.217 232 S C -0.171 174.512 174.600 0.138 0.000 0.958 232 S CA 0.021 58.294 58.200 0.122 0.000 0.919 232 S CB 0.011 63.324 63.200 0.188 0.000 0.780 232 S HN 0.320 nan 8.310 nan 0.000 0.507 233 D N 1.651 122.132 120.400 0.135 0.000 2.708 233 D HA -0.194 4.445 4.640 -0.001 0.000 0.236 233 D C 0.021 176.464 176.300 0.238 0.000 1.146 233 D CA 0.818 54.918 54.000 0.167 0.000 0.662 233 D CB -2.007 38.902 40.800 0.181 0.000 1.059 233 D HN 0.269 nan 8.370 nan 0.000 0.428 234 S N -2.138 113.711 115.700 0.248 0.000 3.561 234 S HA -0.252 4.217 4.470 -0.001 0.000 0.318 234 S C 0.877 175.651 174.600 0.291 0.000 1.181 234 S CA 0.902 59.287 58.200 0.308 0.000 0.916 234 S CB -1.467 61.907 63.200 0.289 0.000 0.966 234 S HN 0.601 nan 8.310 nan 0.000 0.550 235 L N -0.582 120.783 121.223 0.238 0.000 3.289 235 L HA 0.320 4.659 4.340 -0.001 0.000 0.291 235 L C 1.364 178.347 176.870 0.188 0.000 1.279 235 L CA -0.281 54.675 54.840 0.194 0.000 1.025 235 L CB -0.069 42.071 42.059 0.135 0.000 1.413 235 L HN 0.372 nan 8.230 nan 0.000 0.593 236 Y N 2.119 122.489 120.300 0.116 0.000 2.145 236 Y HA -0.168 4.382 4.550 -0.001 0.000 0.286 236 Y C 1.458 177.392 175.900 0.056 0.000 1.145 236 Y CA 1.524 59.655 58.100 0.051 0.000 1.148 236 Y CB 0.281 38.715 38.460 -0.043 0.000 0.981 236 Y HN 0.505 nan 8.280 nan 0.000 0.507 237 N N -1.396 117.312 118.700 0.013 0.000 3.002 237 N HA 0.146 4.886 4.740 -0.001 0.000 0.331 237 N C -1.024 174.402 175.510 -0.141 0.000 1.384 237 N CA -0.256 52.731 53.050 -0.105 0.000 0.780 237 N CB 0.444 38.920 38.487 -0.018 0.000 1.492 237 N HN -0.072 nan 8.380 nan 0.000 0.608 238 T N 2.377 116.778 114.554 -0.254 0.000 2.799 238 T HA 0.266 4.615 4.350 -0.001 0.000 0.296 238 T C -2.072 172.446 174.700 -0.304 0.000 0.947 238 T CA -0.431 61.353 62.100 -0.527 0.000 1.141 238 T CB 0.430 69.047 68.868 -0.418 0.000 0.891 238 T HN 0.465 nan 8.240 nan 0.000 0.533 239 P HA 0.291 nan 4.420 nan 0.000 0.276 239 P C -2.711 174.526 177.300 -0.104 0.000 1.261 239 P CA -2.081 60.970 63.100 -0.081 0.000 0.800 239 P CB -0.103 31.631 31.700 0.056 0.000 1.066 240 P HA 0.040 nan 4.420 nan 0.000 0.252 240 P C 1.026 178.329 177.300 0.004 0.000 1.727 240 P CA 0.047 63.135 63.100 -0.020 0.000 1.134 240 P CB -0.572 31.126 31.700 -0.003 0.000 1.876 241 T N -0.823 113.695 114.554 -0.061 0.000 2.777 241 T HA -0.194 4.155 4.350 -0.001 0.000 0.266 241 T C 1.449 176.230 174.700 0.136 0.000 1.040 241 T CA 0.749 62.810 62.100 -0.065 0.000 1.141 241 T CB -1.023 67.595 68.868 -0.417 0.000 0.868 241 T HN 0.093 nan 8.240 nan 0.000 0.444 242 F N 2.249 122.180 119.950 -0.031 0.000 2.186 242 F HA 0.058 4.584 4.527 -0.001 0.000 0.299 242 F C 2.570 178.412 175.800 0.070 0.000 1.090 242 F CA 0.945 58.954 58.000 0.015 0.000 1.307 242 F CB -0.479 38.497 39.000 -0.040 0.000 1.019 242 F HN 0.117 nan 8.300 nan 0.000 0.489 243 S N 0.699 116.416 115.700 0.027 0.000 2.368 243 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 243 S C 2.135 176.626 174.600 -0.180 0.000 1.030 243 S CA 1.633 59.776 58.200 -0.095 0.000 0.999 243 S CB -0.475 62.698 63.200 -0.044 0.000 0.844 243 S HN 0.383 nan 8.310 nan 0.000 0.459 244 I N 0.192 120.687 120.570 -0.125 0.000 2.315 244 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 244 I C 2.264 178.268 176.117 -0.187 0.000 1.117 244 I CA 1.217 62.377 61.300 -0.234 0.000 1.404 244 I CB -0.358 37.570 38.000 -0.120 0.000 1.071 244 I HN 0.309 nan 8.210 nan 0.000 0.419 245 Y N 1.201 121.377 120.300 -0.208 0.000 2.181 245 Y HA -0.281 4.269 4.550 -0.001 0.000 0.288 245 Y C 2.538 178.227 175.900 -0.352 0.000 1.146 245 Y CA 1.684 59.622 58.100 -0.271 0.000 1.164 245 Y CB -0.093 38.175 38.460 -0.320 0.000 0.982 245 Y HN -0.003 nan 8.280 nan 0.000 0.515 246 M N -0.353 118.894 119.600 -0.588 0.000 2.175 246 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 246 M C 2.265 178.315 176.300 -0.416 0.000 1.063 246 M CA 1.245 56.185 55.300 -0.599 0.000 1.119 246 M CB -1.391 30.913 32.600 -0.494 0.000 1.377 246 M HN 0.528 nan 8.290 nan 0.000 0.415 247 L N 0.643 121.662 121.223 -0.339 0.000 2.013 247 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 247 L C 2.653 179.376 176.870 -0.246 0.000 1.073 247 L CA 1.963 56.638 54.840 -0.274 0.000 0.753 247 L CB -0.762 41.102 42.059 -0.325 0.000 0.890 247 L HN 0.192 nan 8.230 nan 0.000 0.432 248 R N 0.139 120.468 120.500 -0.284 0.000 2.094 248 R HA -0.208 4.131 4.340 -0.001 0.000 0.239 248 R C 2.047 178.222 176.300 -0.207 0.000 1.137 248 R CA 2.128 58.099 56.100 -0.215 0.000 0.943 248 R CB -1.035 29.143 30.300 -0.204 0.000 0.850 248 R HN 0.514 nan 8.270 nan 0.000 0.433 249 N N 0.172 118.667 118.700 -0.342 0.000 2.104 249 N HA -0.131 4.609 4.740 -0.001 0.000 0.190 249 N C 1.849 177.291 175.510 -0.112 0.000 1.024 249 N CA 1.399 54.293 53.050 -0.261 0.000 0.853 249 N CB -0.451 37.793 38.487 -0.405 0.000 1.008 249 N HN 0.046 nan 8.380 nan 0.000 0.424 250 V N 1.279 121.120 119.914 -0.120 0.000 2.343 250 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 250 V C 2.271 178.438 176.094 0.122 0.000 1.051 250 V CA 1.174 63.476 62.300 0.003 0.000 1.036 250 V CB -0.533 31.253 31.823 -0.062 0.000 0.654 250 V HN 0.244 nan 8.190 nan 0.000 0.451 251 L N -0.409 120.828 121.223 0.023 0.000 2.083 251 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 251 L C 2.382 179.272 176.870 0.034 0.000 1.083 251 L CA 1.473 56.330 54.840 0.028 0.000 0.752 251 L CB -0.746 41.304 42.059 -0.015 0.000 0.899 251 L HN 0.321 nan 8.230 nan 0.000 0.433 252 D N -0.657 119.761 120.400 0.029 0.000 2.123 252 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 252 D C 1.768 178.115 176.300 0.079 0.000 0.992 252 D CA 1.171 55.191 54.000 0.033 0.000 0.833 252 D CB -0.124 40.689 40.800 0.023 0.000 0.954 252 D HN 0.445 nan 8.370 nan 0.000 0.455 253 W N 1.577 122.842 121.300 -0.057 0.000 2.381 253 W HA -0.091 4.568 4.660 -0.001 0.000 0.301 253 W C 2.096 178.595 176.519 -0.033 0.000 1.205 253 W CA 1.028 58.348 57.345 -0.043 0.000 1.285 253 W CB -0.454 28.977 29.460 -0.048 0.000 1.133 253 W HN -0.137 nan 8.180 nan 0.000 0.521 254 I N 1.072 121.578 120.570 -0.106 0.000 2.163 254 I HA -0.376 3.793 4.170 -0.001 0.000 0.243 254 I C 2.586 178.524 176.117 -0.298 0.000 1.085 254 I CA 2.103 63.199 61.300 -0.340 0.000 1.347 254 I CB -0.837 37.116 38.000 -0.078 0.000 1.044 254 I HN 0.006 nan 8.210 nan 0.000 0.408 255 K N 0.988 121.295 120.400 -0.155 0.000 2.026 255 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 255 K C 1.707 178.216 176.600 -0.152 0.000 1.048 255 K CA 2.032 58.245 56.287 -0.123 0.000 0.929 255 K CB -0.072 32.389 32.500 -0.065 0.000 0.713 255 K HN 0.197 nan 8.250 nan 0.000 0.439 256 D N 0.652 120.953 120.400 -0.164 0.000 2.182 256 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 256 D C 1.546 177.722 176.300 -0.205 0.000 0.986 256 D CA 0.783 54.695 54.000 -0.146 0.000 0.847 256 D CB 0.056 40.797 40.800 -0.100 0.000 0.942 256 D HN 0.203 nan 8.370 nan 0.000 0.467 257 L N -0.800 120.208 121.223 -0.357 0.000 2.599 257 L HA 0.165 4.505 4.340 -0.001 0.000 0.230 257 L C 1.343 178.072 176.870 -0.235 0.000 1.141 257 L CA 0.872 55.503 54.840 -0.349 0.000 0.877 257 L CB -0.274 41.423 42.059 -0.602 0.000 1.009 257 L HN 0.197 nan 8.230 nan 0.000 0.447 258 G N -1.068 107.618 108.800 -0.191 0.000 2.159 258 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.170 258 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.170 258 G C 0.701 175.531 174.900 -0.116 0.000 1.007 258 G CA -0.022 45.002 45.100 -0.127 0.000 0.672 258 G HN 0.728 nan 8.290 nan 0.000 0.507 259 G N -0.562 108.153 108.800 -0.142 0.000 2.642 259 G HA2 0.252 4.211 3.960 -0.001 0.000 0.231 259 G HA3 0.252 4.211 3.960 -0.001 0.000 0.231 259 G C 1.301 176.147 174.900 -0.089 0.000 1.338 259 G CA 1.450 46.487 45.100 -0.105 0.000 0.883 259 G HN 1.853 nan 8.290 nan 0.000 0.570 260 A N -1.067 121.720 122.820 -0.055 0.000 1.933 260 A HA 0.072 4.392 4.320 -0.001 0.000 0.218 260 A C 2.124 179.695 177.584 -0.022 0.000 1.175 260 A CA 2.353 54.371 52.037 -0.032 0.000 0.628 260 A CB -0.504 18.486 19.000 -0.017 0.000 0.814 260 A HN 0.793 nan 8.150 nan 0.000 0.444 261 E N -0.262 119.923 120.200 -0.025 0.000 2.077 261 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 261 E C 2.320 178.906 176.600 -0.023 0.000 0.989 261 E CA 0.955 57.346 56.400 -0.016 0.000 0.800 261 E CB -0.267 29.424 29.700 -0.015 0.000 0.746 261 E HN 0.621 nan 8.360 nan 0.000 0.452 262 A N 1.211 124.004 122.820 -0.047 0.000 1.930 262 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 262 A C 2.155 179.707 177.584 -0.054 0.000 1.175 262 A CA 0.774 52.777 52.037 -0.057 0.000 0.627 262 A CB -0.426 18.520 19.000 -0.090 0.000 0.815 262 A HN 0.218 nan 8.150 nan 0.000 0.443 263 I N -0.610 119.921 120.570 -0.065 0.000 2.439 263 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 263 I C 2.679 178.803 176.117 0.012 0.000 1.139 263 I CA 1.025 62.300 61.300 -0.041 0.000 1.438 263 I CB -0.060 37.909 38.000 -0.052 0.000 1.085 263 I HN 0.329 nan 8.210 nan 0.000 0.427 264 A N 0.494 123.323 122.820 0.015 0.000 1.902 264 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 264 A C 2.347 179.952 177.584 0.035 0.000 1.181 264 A CA 2.086 54.144 52.037 0.036 0.000 0.623 264 A CB -0.601 18.419 19.000 0.034 0.000 0.818 264 A HN 0.439 nan 8.150 nan 0.000 0.443 265 K N -0.741 119.670 120.400 0.019 0.000 2.032 265 K HA -0.270 4.049 4.320 -0.001 0.000 0.209 265 K C 2.299 178.917 176.600 0.030 0.000 1.048 265 K CA 1.913 58.212 56.287 0.020 0.000 0.927 265 K CB -0.188 32.317 32.500 0.007 0.000 0.712 265 K HN 0.465 nan 8.250 nan 0.000 0.441 266 Q N 0.788 120.605 119.800 0.028 0.000 2.084 266 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 266 Q C 1.672 177.710 176.000 0.064 0.000 0.978 266 Q CA 1.997 57.826 55.803 0.043 0.000 0.844 266 Q CB -0.077 28.685 28.738 0.039 0.000 0.898 266 Q HN 0.357 nan 8.270 nan 0.000 0.426 267 N N 0.192 118.935 118.700 0.072 0.000 2.142 267 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 267 N C 1.487 177.052 175.510 0.092 0.000 1.023 267 N CA 1.460 54.565 53.050 0.091 0.000 0.852 267 N CB -0.149 38.399 38.487 0.102 0.000 0.998 267 N HN 0.433 nan 8.380 nan 0.000 0.424 268 E N 0.763 121.010 120.200 0.079 0.000 2.077 268 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 268 E C 1.759 178.407 176.600 0.079 0.000 0.989 268 E CA 0.830 57.279 56.400 0.081 0.000 0.800 268 E CB -0.029 29.707 29.700 0.060 0.000 0.746 268 E HN 0.475 nan 8.360 nan 0.000 0.452 269 E N 1.272 121.511 120.200 0.064 0.000 2.051 269 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 269 E C 2.093 178.730 176.600 0.063 0.000 0.991 269 E CA 1.488 57.922 56.400 0.057 0.000 0.799 269 E CB 0.054 29.782 29.700 0.046 0.000 0.748 269 E HN 0.169 nan 8.360 nan 0.000 0.449 270 K N -0.065 120.376 120.400 0.069 0.000 2.103 270 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 270 K C 2.107 178.743 176.600 0.060 0.000 1.052 270 K CA 1.046 57.374 56.287 0.067 0.000 0.945 270 K CB -0.152 32.393 32.500 0.075 0.000 0.722 270 K HN 0.081 nan 8.250 nan 0.000 0.443 271 A N 2.313 125.183 122.820 0.082 0.000 1.902 271 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 271 A C 2.191 179.849 177.584 0.123 0.000 1.181 271 A CA 1.811 53.901 52.037 0.088 0.000 0.623 271 A CB -0.524 18.602 19.000 0.210 0.000 0.818 271 A HN 0.445 nan 8.150 nan 0.000 0.443 272 K N -0.291 120.195 120.400 0.144 0.000 2.147 272 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 272 K C 1.738 178.381 176.600 0.073 0.000 1.049 272 K CA 1.379 57.749 56.287 0.139 0.000 0.936 272 K CB -0.342 32.214 32.500 0.093 0.000 0.722 272 K HN 0.525 nan 8.250 nan 0.000 0.446 273 I N 0.854 121.445 120.570 0.034 0.000 2.163 273 I HA -0.333 3.837 4.170 -0.001 0.000 0.243 273 I C 2.117 178.200 176.117 -0.055 0.000 1.085 273 I CA 1.425 62.724 61.300 -0.002 0.000 1.347 273 I CB -0.209 37.795 38.000 0.006 0.000 1.044 273 I HN 0.197 nan 8.210 nan 0.000 0.408 274 I N -0.899 119.603 120.570 -0.114 0.000 2.277 274 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 274 I C 2.378 178.334 176.117 -0.268 0.000 1.094 274 I CA 1.395 62.541 61.300 -0.257 0.000 1.393 274 I CB -0.510 37.284 38.000 -0.343 0.000 1.078 274 I HN 0.116 nan 8.210 nan 0.000 0.417 275 Y N 1.215 121.466 120.300 -0.083 0.000 2.224 275 Y HA -0.280 4.269 4.550 -0.001 0.000 0.289 275 Y C 2.368 178.227 175.900 -0.068 0.000 1.146 275 Y CA 1.067 59.124 58.100 -0.071 0.000 1.182 275 Y CB -0.320 38.124 38.460 -0.026 0.000 0.983 275 Y HN 0.189 nan 8.280 nan 0.000 0.524 276 D N -0.761 119.692 120.400 0.088 0.000 2.144 276 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 276 D C 2.095 178.393 176.300 -0.003 0.000 0.984 276 D CA 1.749 55.773 54.000 0.039 0.000 0.834 276 D CB -0.514 40.303 40.800 0.027 0.000 0.955 276 D HN 0.276 nan 8.370 nan 0.000 0.465 277 T N 0.922 115.440 114.554 -0.060 0.000 2.746 277 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 277 T C 2.227 176.881 174.700 -0.077 0.000 1.039 277 T CA 0.594 62.636 62.100 -0.097 0.000 1.142 277 T CB -0.181 68.568 68.868 -0.198 0.000 0.866 277 T HN 0.164 nan 8.240 nan 0.000 0.444 278 I N 1.404 121.897 120.570 -0.129 0.000 2.179 278 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 278 I C 2.280 178.431 176.117 0.056 0.000 1.088 278 I CA 1.311 62.583 61.300 -0.047 0.000 1.357 278 I CB -0.370 37.579 38.000 -0.085 0.000 1.051 278 I HN 0.131 nan 8.210 nan 0.000 0.409 279 D N 0.630 121.059 120.400 0.049 0.000 2.219 279 D HA -0.151 4.488 4.640 -0.001 0.000 0.205 279 D C 1.844 178.169 176.300 0.041 0.000 0.970 279 D CA 1.079 55.108 54.000 0.049 0.000 0.851 279 D CB -0.197 40.629 40.800 0.042 0.000 0.943 279 D HN 0.446 nan 8.370 nan 0.000 0.488 280 E N 0.020 120.242 120.200 0.036 0.000 2.502 280 E HA -0.016 4.334 4.350 -0.001 0.000 0.194 280 E C 1.431 178.056 176.600 0.042 0.000 1.062 280 E CA 0.104 56.522 56.400 0.030 0.000 0.867 280 E CB 0.176 29.886 29.700 0.017 0.000 0.888 280 E HN 0.134 nan 8.360 nan 0.000 0.510 281 S N 0.543 116.290 115.700 0.079 0.000 2.631 281 S HA -0.026 4.444 4.470 -0.001 0.000 0.217 281 S C 0.780 175.430 174.600 0.083 0.000 0.958 281 S CA -0.090 58.174 58.200 0.107 0.000 0.920 281 S CB -0.121 63.234 63.200 0.259 0.000 0.776 281 S HN 0.223 nan 8.310 nan 0.000 0.517 282 N N 1.200 119.935 118.700 0.059 0.000 2.716 282 N HA -0.185 4.554 4.740 -0.001 0.000 0.250 282 N C 0.842 176.387 175.510 0.057 0.000 1.033 282 N CA 1.216 54.293 53.050 0.046 0.000 0.727 282 N CB -1.622 36.883 38.487 0.030 0.000 0.950 282 N HN 1.146 nan 8.380 nan 0.000 0.541 283 G N -1.451 107.388 108.800 0.064 0.000 2.179 283 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.260 283 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.260 283 G C 0.704 175.616 174.900 0.021 0.000 0.977 283 G CA 0.477 45.602 45.100 0.043 0.000 0.641 283 G HN 0.535 nan 8.290 nan 0.000 0.533 284 F N 0.706 120.573 119.950 -0.138 0.000 2.171 284 F HA 0.282 4.808 4.527 -0.001 0.000 0.300 284 F C 1.136 176.658 175.800 -0.464 0.000 1.090 284 F CA 1.157 58.972 58.000 -0.309 0.000 1.293 284 F CB 0.067 38.830 39.000 -0.396 0.000 1.013 284 F HN 0.247 nan 8.300 nan 0.000 0.486 285 Y N -0.402 119.967 120.300 0.116 0.000 2.377 285 Y HA 0.537 5.086 4.550 -0.001 0.000 0.339 285 Y C -0.573 175.338 175.900 0.018 0.000 1.011 285 Y CA -1.301 56.803 58.100 0.008 0.000 1.093 285 Y CB 1.560 39.940 38.460 -0.133 0.000 1.201 285 Y HN -0.463 nan 8.280 nan 0.000 0.455 286 V N 2.835 122.870 119.914 0.202 0.000 2.443 286 V HA 0.523 4.642 4.120 -0.001 0.000 0.293 286 V C 0.352 176.580 176.094 0.223 0.000 1.021 286 V CA -1.006 61.387 62.300 0.155 0.000 0.848 286 V CB 1.440 33.319 31.823 0.093 0.000 0.998 286 V HN 0.988 nan 8.190 nan 0.000 0.424 287 G N 1.072 109.995 108.800 0.205 0.000 2.483 287 G HA2 0.220 4.179 3.960 -0.001 0.000 0.248 287 G HA3 0.220 4.179 3.960 -0.001 0.000 0.248 287 G C 0.547 175.583 174.900 0.227 0.000 1.248 287 G CA 0.114 45.373 45.100 0.266 0.000 0.838 287 G HN 0.959 nan 8.290 nan 0.000 0.566 288 H N 1.766 120.951 119.070 0.192 0.000 2.363 288 H HA 0.229 4.784 4.556 -0.001 0.000 0.301 288 H C 1.866 177.286 175.328 0.154 0.000 1.074 288 H CA 1.304 57.452 56.048 0.166 0.000 1.354 288 H CB -0.032 29.841 29.762 0.185 0.000 1.397 288 H HN 0.613 nan 8.280 nan 0.000 0.516 289 A N 1.024 123.924 122.820 0.132 0.000 2.388 289 A HA 0.125 4.444 4.320 -0.001 0.000 0.257 289 A C 0.002 177.574 177.584 -0.020 0.000 1.095 289 A CA -0.423 51.648 52.037 0.057 0.000 0.791 289 A CB 0.112 19.203 19.000 0.151 0.000 1.029 289 A HN 0.647 nan 8.150 nan 0.000 0.489 290 E N 1.067 121.235 120.200 -0.054 0.000 2.442 290 E HA -0.012 4.337 4.350 -0.001 0.000 0.262 290 E C 0.545 177.103 176.600 -0.071 0.000 1.004 290 E CA -0.013 56.351 56.400 -0.060 0.000 0.928 290 E CB 0.657 30.320 29.700 -0.062 0.000 0.937 290 E HN 0.639 nan 8.360 nan 0.000 0.446 291 K N 1.675 122.024 120.400 -0.085 0.000 2.103 291 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 291 K C 1.877 178.398 176.600 -0.132 0.000 1.048 291 K CA 1.310 57.519 56.287 -0.130 0.000 0.930 291 K CB -0.175 32.260 32.500 -0.109 0.000 0.716 291 K HN 0.663 nan 8.250 nan 0.000 0.444 292 G N -0.272 108.468 108.800 -0.100 0.000 2.598 292 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.215 292 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.215 292 G C 1.079 175.923 174.900 -0.094 0.000 1.131 292 G CA 0.439 45.480 45.100 -0.099 0.000 0.785 292 G HN 0.146 nan 8.290 nan 0.000 0.539 293 S N -0.527 115.126 115.700 -0.077 0.000 2.629 293 S HA 0.255 4.724 4.470 -0.001 0.000 0.236 293 S C 0.826 175.422 174.600 -0.007 0.000 1.010 293 S CA -0.666 57.508 58.200 -0.044 0.000 0.981 293 S CB 0.565 63.748 63.200 -0.027 0.000 0.919 293 S HN 0.306 nan 8.310 nan 0.000 0.514 294 R N 2.478 122.939 120.500 -0.065 0.000 2.502 294 R HA 0.119 4.459 4.340 -0.001 0.000 0.292 294 R C 0.407 176.748 176.300 0.068 0.000 0.998 294 R CA 0.146 56.209 56.100 -0.062 0.000 1.056 294 R CB 0.319 30.340 30.300 -0.465 0.000 0.939 294 R HN 0.143 nan 8.270 nan 0.000 0.411 295 S N 2.745 118.572 115.700 0.213 0.000 2.564 295 S HA 0.087 4.556 4.470 -0.001 0.000 0.278 295 S C 1.321 176.100 174.600 0.298 0.000 1.333 295 S CA -0.626 57.715 58.200 0.236 0.000 1.048 295 S CB 0.567 63.914 63.200 0.245 0.000 0.900 295 S HN 0.571 nan 8.310 nan 0.000 0.505 296 L N 4.093 125.452 121.223 0.227 0.000 2.554 296 L HA 0.066 4.405 4.340 -0.001 0.000 0.226 296 L C 1.799 178.770 176.870 0.168 0.000 1.137 296 L CA 0.285 55.254 54.840 0.214 0.000 0.863 296 L CB -0.236 41.922 42.059 0.165 0.000 0.985 296 L HN 0.664 nan 8.230 nan 0.000 0.451 297 M N -1.077 118.622 119.600 0.164 0.000 2.730 297 M HA 0.157 4.636 4.480 -0.001 0.000 0.258 297 M C -0.189 176.093 176.300 -0.031 0.000 1.279 297 M CA 0.694 56.061 55.300 0.112 0.000 1.183 297 M CB -0.103 32.650 32.600 0.256 0.000 1.291 297 M HN 0.113 nan 8.290 nan 0.000 0.518 298 N N 0.115 118.858 118.700 0.072 0.000 2.519 298 N HA 0.380 5.120 4.740 -0.001 0.000 0.286 298 N C -1.251 174.327 175.510 0.113 0.000 1.079 298 N CA -0.202 52.877 53.050 0.049 0.000 0.878 298 N CB 2.747 41.295 38.487 0.103 0.000 1.375 298 N HN -0.220 nan 8.380 nan 0.000 0.514 299 V N 1.716 121.665 119.914 0.058 0.000 2.333 299 V HA 0.452 4.571 4.120 -0.001 0.000 0.274 299 V C 0.168 176.368 176.094 0.177 0.000 1.028 299 V CA -0.572 61.765 62.300 0.061 0.000 0.851 299 V CB 0.667 32.360 31.823 -0.216 0.000 1.000 299 V HN 0.768 nan 8.190 nan 0.000 0.456 300 T N 3.174 117.872 114.554 0.242 0.000 2.794 300 T HA 0.863 5.212 4.350 -0.001 0.000 0.280 300 T C -0.737 174.155 174.700 0.320 0.000 0.987 300 T CA -0.515 61.693 62.100 0.181 0.000 0.993 300 T CB 1.261 70.210 68.868 0.135 0.000 0.939 300 T HN 0.605 nan 8.240 nan 0.000 0.449 301 F N -0.464 119.511 119.950 0.041 0.000 2.713 301 F HA 0.699 5.226 4.527 -0.001 0.000 0.311 301 F C -1.381 174.431 175.800 0.022 0.000 1.141 301 F CA -1.284 56.745 58.000 0.048 0.000 0.939 301 F CB 1.326 40.329 39.000 0.005 0.000 1.325 301 F HN 0.498 nan 8.300 nan 0.000 0.453 302 N N 0.914 119.733 118.700 0.198 0.000 2.321 302 N HA 0.631 5.371 4.740 -0.001 0.000 0.290 302 N C -1.427 174.149 175.510 0.111 0.000 1.212 302 N CA -0.491 52.596 53.050 0.062 0.000 0.767 302 N CB 2.742 41.248 38.487 0.032 0.000 1.494 302 N HN 0.440 nan 8.380 nan 0.000 0.479 303 L N 1.119 122.325 121.223 -0.029 0.000 2.567 303 L HA 0.400 4.739 4.340 -0.001 0.000 0.238 303 L C 2.130 178.871 176.870 -0.215 0.000 1.168 303 L CA -0.109 54.592 54.840 -0.232 0.000 0.817 303 L CB 0.299 42.164 42.059 -0.322 0.000 1.409 303 L HN 0.410 nan 8.230 nan 0.000 0.502 304 R N -0.264 120.040 120.500 -0.327 0.000 2.235 304 R HA -0.023 4.317 4.340 -0.001 0.000 0.213 304 R C -0.485 175.746 176.300 -0.116 0.000 1.059 304 R CA 0.763 56.745 56.100 -0.198 0.000 0.997 304 R CB -0.337 29.833 30.300 -0.217 0.000 0.884 304 R HN 0.822 nan 8.270 nan 0.000 0.462 305 N N -2.293 116.344 118.700 -0.104 0.000 2.934 305 N HA -0.016 4.723 4.740 -0.001 0.000 0.253 305 N C -0.093 175.395 175.510 -0.037 0.000 1.466 305 N CA -0.710 52.308 53.050 -0.054 0.000 0.858 305 N CB 0.716 39.178 38.487 -0.041 0.000 1.459 305 N HN -0.326 nan 8.380 nan 0.000 0.532 306 E N -0.117 120.071 120.200 -0.019 0.000 2.152 306 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 306 E C 0.714 177.318 176.600 0.008 0.000 0.983 306 E CA 1.478 57.872 56.400 -0.009 0.000 0.818 306 E CB -0.017 29.678 29.700 -0.007 0.000 0.758 306 E HN 0.653 nan 8.360 nan 0.000 0.467 307 E N 0.188 120.397 120.200 0.015 0.000 2.077 307 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 307 E C 2.080 178.725 176.600 0.075 0.000 0.989 307 E CA 1.211 57.635 56.400 0.039 0.000 0.800 307 E CB -0.286 29.435 29.700 0.036 0.000 0.746 307 E HN 0.285 nan 8.360 nan 0.000 0.452 308 L N 0.803 122.067 121.223 0.068 0.000 2.046 308 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 308 L C 2.015 178.957 176.870 0.121 0.000 1.077 308 L CA 0.818 55.741 54.840 0.138 0.000 0.747 308 L CB -0.430 41.644 42.059 0.026 0.000 0.896 308 L HN 0.168 nan 8.230 nan 0.000 0.432 309 N N 0.106 118.829 118.700 0.040 0.000 2.061 309 N HA -0.228 4.512 4.740 -0.001 0.000 0.193 309 N C 1.885 177.433 175.510 0.064 0.000 1.030 309 N CA 1.442 54.516 53.050 0.041 0.000 0.856 309 N CB -0.256 38.227 38.487 -0.007 0.000 1.023 309 N HN 0.425 nan 8.380 nan 0.000 0.424 310 Q N 0.432 120.260 119.800 0.047 0.000 2.084 310 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 310 Q C 2.116 178.144 176.000 0.047 0.000 0.978 310 Q CA 1.270 57.093 55.803 0.034 0.000 0.844 310 Q CB -0.146 28.611 28.738 0.032 0.000 0.898 310 Q HN 0.497 nan 8.270 nan 0.000 0.426 311 Q N -0.299 119.569 119.800 0.115 0.000 2.084 311 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 311 Q C 1.843 177.871 176.000 0.047 0.000 0.978 311 Q CA 1.316 57.230 55.803 0.185 0.000 0.844 311 Q CB -0.190 28.776 28.738 0.380 0.000 0.898 311 Q HN 0.317 nan 8.270 nan 0.000 0.426 312 F N 1.133 120.870 119.950 -0.356 0.000 2.102 312 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 312 F C 1.706 177.281 175.800 -0.374 0.000 1.105 312 F CA 1.329 58.827 58.000 -0.837 0.000 1.239 312 F CB -0.163 38.394 39.000 -0.738 0.000 0.991 312 F HN -0.039 nan 8.300 nan 0.000 0.474 313 L N -0.127 120.922 121.223 -0.289 0.000 2.131 313 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 313 L C 2.755 179.485 176.870 -0.235 0.000 1.092 313 L CA 1.053 55.711 54.840 -0.304 0.000 0.759 313 L CB -1.106 40.887 42.059 -0.110 0.000 0.903 313 L HN 0.278 nan 8.230 nan 0.000 0.435 314 A N 0.059 122.797 122.820 -0.137 0.000 1.930 314 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 314 A C 2.302 179.845 177.584 -0.068 0.000 1.175 314 A CA 1.829 53.828 52.037 -0.064 0.000 0.627 314 A CB -0.324 18.674 19.000 -0.002 0.000 0.815 314 A HN 0.219 nan 8.150 nan 0.000 0.443 315 K N 0.332 120.665 120.400 -0.110 0.000 2.057 315 K HA 0.051 4.370 4.320 -0.001 0.000 0.206 315 K C 1.992 178.522 176.600 -0.117 0.000 1.050 315 K CA 1.602 57.855 56.287 -0.058 0.000 0.935 315 K CB -0.605 31.908 32.500 0.022 0.000 0.715 315 K HN 0.297 nan 8.250 nan 0.000 0.439 316 A N 1.021 123.627 122.820 -0.355 0.000 1.883 316 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 316 A C 2.165 179.800 177.584 0.086 0.000 1.186 316 A CA 2.063 53.928 52.037 -0.288 0.000 0.624 316 A CB -0.630 17.971 19.000 -0.666 0.000 0.822 316 A HN 0.426 nan 8.150 nan 0.000 0.444 317 K N -0.458 119.946 120.400 0.006 0.000 2.057 317 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 317 K C 2.138 178.789 176.600 0.085 0.000 1.049 317 K CA 1.531 57.858 56.287 0.067 0.000 0.931 317 K CB -0.164 32.347 32.500 0.019 0.000 0.714 317 K HN 0.552 nan 8.250 nan 0.000 0.440 318 E N 0.429 120.669 120.200 0.066 0.000 2.118 318 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 318 E C 1.386 178.051 176.600 0.108 0.000 0.992 318 E CA 1.187 57.630 56.400 0.072 0.000 0.804 318 E CB 0.161 29.899 29.700 0.063 0.000 0.741 318 E HN 0.365 nan 8.360 nan 0.000 0.458 319 Q N -0.935 118.976 119.800 0.184 0.000 2.403 319 Q HA 0.068 4.407 4.340 -0.001 0.000 0.203 319 Q C 1.023 177.166 176.000 0.238 0.000 0.932 319 Q CA 0.779 56.740 55.803 0.262 0.000 0.945 319 Q CB 0.920 29.898 28.738 0.400 0.000 1.045 319 Q HN 0.508 nan 8.270 nan 0.000 0.511 320 G N 0.539 109.432 108.800 0.155 0.000 2.159 320 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.227 320 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.227 320 G C -0.224 174.676 174.900 -0.000 0.000 0.986 320 G CA -0.473 44.620 45.100 -0.012 0.000 0.651 320 G HN 0.250 nan 8.290 nan 0.000 0.523 321 F N 0.625 120.721 119.950 0.242 0.000 2.427 321 F HA 0.571 5.097 4.527 -0.001 0.000 0.352 321 F C 0.766 176.664 175.800 0.164 0.000 1.100 321 F CA -0.525 57.650 58.000 0.291 0.000 1.191 321 F CB 1.674 40.772 39.000 0.163 0.000 1.128 321 F HN -0.031 nan 8.300 nan 0.000 0.533 322 V N 2.273 122.389 119.914 0.337 0.000 2.495 322 V HA 0.646 4.765 4.120 -0.001 0.000 0.298 322 V C 0.501 176.742 176.094 0.245 0.000 1.031 322 V CA -0.278 62.146 62.300 0.207 0.000 0.871 322 V CB 1.030 32.925 31.823 0.119 0.000 0.988 322 V HN 0.984 nan 8.190 nan 0.000 0.432 323 G N 3.626 112.523 108.800 0.162 0.000 2.157 323 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.239 323 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.239 323 G C 0.533 175.502 174.900 0.114 0.000 0.982 323 G CA 0.311 45.498 45.100 0.145 0.000 0.650 323 G HN 0.624 nan 8.290 nan 0.000 0.527 324 L N 0.107 121.375 121.223 0.075 0.000 2.478 324 L HA 0.140 4.479 4.340 -0.001 0.000 0.223 324 L C 1.079 177.910 176.870 -0.065 0.000 1.140 324 L CA -0.028 54.800 54.840 -0.021 0.000 0.842 324 L CB -0.344 41.660 42.059 -0.091 0.000 0.953 324 L HN 0.152 nan 8.230 nan 0.000 0.452 325 N N 1.154 119.830 118.700 -0.041 0.000 2.454 325 N HA 0.102 4.841 4.740 -0.001 0.000 0.260 325 N C 0.554 176.025 175.510 -0.065 0.000 1.218 325 N CA 0.302 53.314 53.050 -0.063 0.000 0.904 325 N CB 0.645 39.105 38.487 -0.044 0.000 1.065 325 N HN 0.069 nan 8.380 nan 0.000 0.462 326 G N 0.654 109.394 108.800 -0.100 0.000 2.690 326 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.239 326 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.239 326 G C 0.003 174.882 174.900 -0.036 0.000 1.233 326 G CA -0.259 44.792 45.100 -0.083 0.000 0.847 326 G HN 0.669 nan 8.290 nan 0.000 0.588 327 H N 0.796 119.810 119.070 -0.093 0.000 2.972 327 H HA -0.046 4.510 4.556 -0.001 0.000 0.343 327 H C 2.055 177.330 175.328 -0.089 0.000 1.054 327 H CA 0.570 56.574 56.048 -0.073 0.000 1.412 327 H CB 0.669 30.371 29.762 -0.100 0.000 1.385 327 H HN 0.688 nan 8.280 nan 0.000 0.600 328 R N 1.849 122.038 120.500 -0.519 0.000 2.170 328 R HA -0.146 4.193 4.340 -0.001 0.000 0.242 328 R C 1.704 177.934 176.300 -0.118 0.000 1.145 328 R CA 1.764 57.692 56.100 -0.287 0.000 0.984 328 R CB -0.416 29.692 30.300 -0.320 0.000 0.869 328 R HN 0.530 nan 8.270 nan 0.000 0.455 329 S N 0.553 116.277 115.700 0.039 0.000 2.453 329 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 329 S C 1.901 176.514 174.600 0.022 0.000 1.005 329 S CA 0.658 58.913 58.200 0.093 0.000 0.949 329 S CB 0.216 63.515 63.200 0.165 0.000 0.774 329 S HN 0.412 nan 8.310 nan 0.000 0.510 330 V N -3.357 116.544 119.914 -0.022 0.000 3.497 330 V HA 0.653 4.772 4.120 -0.001 0.000 0.272 330 V C 1.190 177.235 176.094 -0.081 0.000 1.474 330 V CA 0.042 62.288 62.300 -0.089 0.000 1.025 330 V CB -0.737 30.929 31.823 -0.261 0.000 0.820 330 V HN 0.830 nan 8.190 nan 0.000 0.437 331 G N 0.515 109.270 108.800 -0.075 0.000 2.645 331 G HA2 0.265 4.225 3.960 -0.001 0.000 0.239 331 G HA3 0.265 4.225 3.960 -0.001 0.000 0.239 331 G C 0.959 175.796 174.900 -0.104 0.000 1.331 331 G CA 0.202 45.256 45.100 -0.076 0.000 0.890 331 G HN 2.326 nan 8.290 nan 0.000 0.572 332 G N -1.915 106.824 108.800 -0.103 0.000 2.574 332 G HA2 0.073 4.032 3.960 -0.001 0.000 0.282 332 G HA3 0.073 4.032 3.960 -0.001 0.000 0.282 332 G C 0.528 175.291 174.900 -0.229 0.000 1.257 332 G CA 1.156 46.164 45.100 -0.153 0.000 0.956 332 G HN 2.323 nan 8.290 nan 0.000 0.560 333 C N -0.622 118.426 119.300 -0.421 0.000 2.707 333 C HA 0.923 5.382 4.460 -0.001 0.000 0.313 333 C C 0.375 175.058 174.990 -0.510 0.000 1.209 333 C CA -0.510 58.159 59.018 -0.582 0.000 1.635 333 C CB 1.786 28.807 27.740 -1.198 0.000 2.206 333 C HN 0.989 nan 8.230 nan 0.000 0.485 334 R N 1.207 121.526 120.500 -0.303 0.000 2.531 334 R HA 0.592 4.931 4.340 -0.001 0.000 0.293 334 R C -1.137 175.127 176.300 -0.060 0.000 1.124 334 R CA -0.073 55.950 56.100 -0.128 0.000 0.945 334 R CB 1.007 31.280 30.300 -0.044 0.000 1.195 334 R HN 0.945 nan 8.270 nan 0.000 0.433 335 A N 3.209 126.022 122.820 -0.010 0.000 2.294 335 A HA 0.406 4.725 4.320 -0.001 0.000 0.316 335 A C -0.544 177.087 177.584 0.079 0.000 1.359 335 A CA -0.396 51.628 52.037 -0.022 0.000 0.956 335 A CB 0.910 19.821 19.000 -0.148 0.000 1.155 335 A HN 0.640 nan 8.150 nan 0.000 0.544 336 S N 2.098 117.868 115.700 0.117 0.000 2.465 336 S HA 0.442 4.911 4.470 -0.001 0.000 0.279 336 S C 0.438 174.958 174.600 -0.134 0.000 1.201 336 S CA -0.309 57.785 58.200 -0.177 0.000 1.053 336 S CB 0.159 63.176 63.200 -0.303 0.000 0.953 336 S HN 0.757 nan 8.310 nan 0.000 0.488 337 I N 0.137 120.555 120.570 -0.253 0.000 2.998 337 I HA 0.412 4.581 4.170 -0.001 0.000 0.338 337 I C -0.607 175.485 176.117 -0.043 0.000 1.413 337 I CA -0.862 60.400 61.300 -0.065 0.000 0.880 337 I CB -0.275 37.766 38.000 0.069 0.000 2.051 337 I HN 0.430 nan 8.210 nan 0.000 0.561 338 Y N 0.695 121.047 120.300 0.086 0.000 2.379 338 Y HA 0.042 4.591 4.550 -0.001 0.000 0.354 338 Y C 1.776 177.724 175.900 0.081 0.000 1.269 338 Y CA -0.191 57.954 58.100 0.075 0.000 1.532 338 Y CB 0.107 38.597 38.460 0.049 0.000 1.371 338 Y HN 0.267 nan 8.280 nan 0.000 0.666 339 N N 0.652 119.526 118.700 0.290 0.000 2.060 339 N HA -0.231 4.508 4.740 -0.001 0.000 0.195 339 N C 1.536 177.223 175.510 0.296 0.000 1.028 339 N CA 1.734 54.947 53.050 0.272 0.000 0.861 339 N CB -0.607 38.066 38.487 0.310 0.000 1.029 339 N HN 0.708 nan 8.380 nan 0.000 0.428 340 A N 0.253 123.174 122.820 0.168 0.000 2.208 340 A HA 0.154 4.473 4.320 -0.001 0.000 0.209 340 A C 0.574 178.147 177.584 -0.018 0.000 1.161 340 A CA -0.134 51.892 52.037 -0.019 0.000 0.782 340 A CB 0.078 18.914 19.000 -0.273 0.000 0.816 340 A HN 0.027 nan 8.150 nan 0.000 0.477 341 V N 2.394 122.318 119.914 0.017 0.000 2.485 341 V HA 0.113 4.233 4.120 -0.001 0.000 0.287 341 V C -2.230 173.850 176.094 -0.023 0.000 1.022 341 V CA -0.989 61.270 62.300 -0.069 0.000 1.067 341 V CB 0.557 32.298 31.823 -0.137 0.000 0.967 341 V HN 0.260 nan 8.190 nan 0.000 0.479 342 P HA 0.246 nan 4.420 nan 0.000 0.274 342 P C 1.015 178.336 177.300 0.035 0.000 1.231 342 P CA -0.323 62.792 63.100 0.025 0.000 0.790 342 P CB 0.857 32.568 31.700 0.020 0.000 0.951 343 I N 1.850 122.457 120.570 0.061 0.000 2.361 343 I HA -0.246 3.924 4.170 -0.001 0.000 0.251 343 I C 1.329 177.485 176.117 0.065 0.000 1.133 343 I CA 1.767 63.105 61.300 0.064 0.000 1.413 343 I CB -0.104 37.933 38.000 0.062 0.000 1.073 343 I HN 0.369 nan 8.210 nan 0.000 0.424 344 D N 1.172 121.613 120.400 0.069 0.000 2.264 344 D HA -0.167 4.472 4.640 -0.001 0.000 0.208 344 D C 1.932 178.284 176.300 0.087 0.000 0.966 344 D CA 1.216 55.264 54.000 0.080 0.000 0.864 344 D CB -0.423 40.434 40.800 0.095 0.000 0.933 344 D HN 0.392 nan 8.370 nan 0.000 0.499 345 A N 0.246 123.124 122.820 0.096 0.000 1.930 345 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 345 A C 2.446 180.159 177.584 0.216 0.000 1.175 345 A CA 1.219 53.314 52.037 0.097 0.000 0.627 345 A CB -0.934 18.040 19.000 -0.043 0.000 0.815 345 A HN 0.445 nan 8.150 nan 0.000 0.443 346 C N -0.365 119.058 119.300 0.205 0.000 2.446 346 C HA -0.046 4.414 4.460 -0.001 0.000 0.277 346 C C 2.514 177.560 174.990 0.094 0.000 1.275 346 C CA 0.569 59.719 59.018 0.221 0.000 1.727 346 C CB -1.068 26.759 27.740 0.144 0.000 2.010 346 C HN 0.570 nan 8.230 nan 0.000 0.486 347 I N 1.865 122.469 120.570 0.057 0.000 2.208 347 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 347 I C 2.793 178.911 176.117 0.001 0.000 1.097 347 I CA 2.084 63.398 61.300 0.024 0.000 1.363 347 I CB -1.659 36.360 38.000 0.031 0.000 1.051 347 I HN 0.282 nan 8.210 nan 0.000 0.413 348 A N 0.713 123.505 122.820 -0.046 0.000 1.902 348 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 348 A C 2.325 179.932 177.584 0.038 0.000 1.181 348 A CA 1.509 53.470 52.037 -0.126 0.000 0.623 348 A CB -0.899 17.658 19.000 -0.738 0.000 0.818 348 A HN 0.383 nan 8.150 nan 0.000 0.443 349 L N 0.120 121.392 121.223 0.082 0.000 2.017 349 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 349 L C 2.477 179.247 176.870 -0.168 0.000 1.073 349 L CA 2.539 57.301 54.840 -0.129 0.000 0.745 349 L CB -0.665 41.288 42.059 -0.175 0.000 0.894 349 L HN 0.515 nan 8.230 nan 0.000 0.432 350 R N -0.363 120.074 120.500 -0.105 0.000 2.083 350 R HA -0.219 4.121 4.340 -0.001 0.000 0.237 350 R C 2.138 178.401 176.300 -0.060 0.000 1.137 350 R CA 2.143 58.178 56.100 -0.108 0.000 0.951 350 R CB -0.360 29.899 30.300 -0.068 0.000 0.851 350 R HN 0.550 nan 8.270 nan 0.000 0.434 351 E N 0.367 120.555 120.200 -0.021 0.000 2.077 351 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 351 E C 2.052 178.674 176.600 0.037 0.000 0.989 351 E CA 1.297 57.706 56.400 0.016 0.000 0.800 351 E CB -0.174 29.547 29.700 0.035 0.000 0.746 351 E HN 0.284 nan 8.360 nan 0.000 0.452 352 L N 0.588 121.819 121.223 0.014 0.000 2.012 352 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 352 L C 2.238 179.193 176.870 0.142 0.000 1.073 352 L CA 1.730 56.585 54.840 0.025 0.000 0.748 352 L CB -0.181 41.732 42.059 -0.243 0.000 0.891 352 L HN 0.139 nan 8.230 nan 0.000 0.431 353 M N -1.013 118.630 119.600 0.072 0.000 2.117 353 M HA -0.222 4.257 4.480 -0.001 0.000 0.262 353 M C 2.231 178.664 176.300 0.222 0.000 1.065 353 M CA 1.946 57.319 55.300 0.122 0.000 1.114 353 M CB -0.413 31.965 32.600 -0.369 0.000 1.361 353 M HN 0.286 nan 8.290 nan 0.000 0.408 354 I N -0.302 120.322 120.570 0.090 0.000 2.202 354 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 354 I C 2.702 178.845 176.117 0.044 0.000 1.091 354 I CA 1.446 62.778 61.300 0.053 0.000 1.368 354 I CB -0.506 37.502 38.000 0.014 0.000 1.058 354 I HN 0.425 nan 8.210 nan 0.000 0.410 355 Q N 0.645 120.495 119.800 0.082 0.000 2.084 355 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 355 Q C 2.299 178.349 176.000 0.084 0.000 0.978 355 Q CA 1.837 57.682 55.803 0.069 0.000 0.844 355 Q CB -0.155 28.638 28.738 0.092 0.000 0.898 355 Q HN 0.453 nan 8.270 nan 0.000 0.426 356 F N 1.395 121.392 119.950 0.078 0.000 2.134 356 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 356 F C 2.337 178.099 175.800 -0.064 0.000 1.097 356 F CA 1.849 59.927 58.000 0.129 0.000 1.264 356 F CB -0.090 39.142 39.000 0.387 0.000 1.001 356 F HN -0.015 nan 8.300 nan 0.000 0.479 357 K N 0.459 120.737 120.400 -0.204 0.000 2.026 357 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 357 K C 1.929 178.174 176.600 -0.591 0.000 1.048 357 K CA 2.104 57.808 56.287 -0.972 0.000 0.929 357 K CB -0.327 31.640 32.500 -0.888 0.000 0.713 357 K HN 0.363 nan 8.250 nan 0.000 0.439 358 E N -0.066 119.953 120.200 -0.303 0.000 2.204 358 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 358 E C 1.291 177.779 176.600 -0.187 0.000 0.989 358 E CA 0.765 57.043 56.400 -0.204 0.000 0.824 358 E CB 0.050 29.681 29.700 -0.114 0.000 0.756 358 E HN 0.352 nan 8.360 nan 0.000 0.477 359 N N 0.094 118.665 118.700 -0.216 0.000 2.299 359 N HA 0.090 4.830 4.740 -0.001 0.000 0.187 359 N C 0.135 175.500 175.510 -0.242 0.000 1.099 359 N CA 0.196 53.133 53.050 -0.188 0.000 0.867 359 N CB 0.355 38.749 38.487 -0.154 0.000 0.974 359 N HN 0.043 nan 8.380 nan 0.000 0.477 360 A N 0.000 122.630 122.820 -0.316 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.898 52.037 -0.232 0.000 0.836 360 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486