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 1yqp_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLXXXX XXXXXXXXNK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASGEQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHENTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.626 176.600 0.044 0.000 0.988 3 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 3 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 4 E N 1.663 121.929 120.200 0.110 0.000 2.259 4 E HA 0.453 4.759 4.350 -0.073 0.000 0.281 4 E C -0.663 176.076 176.600 0.232 0.000 1.027 4 E CA -0.269 56.224 56.400 0.155 0.000 0.838 4 E CB 0.700 30.454 29.700 0.090 0.000 1.066 4 E HN 0.318 nan 8.360 nan 0.000 0.401 5 M N 3.317 123.045 119.600 0.213 0.000 2.146 5 M HA 0.331 4.767 4.480 -0.073 0.000 0.357 5 M C -2.204 174.165 176.300 0.114 0.000 1.261 5 M CA -1.616 53.773 55.300 0.149 0.000 1.106 5 M CB 1.201 33.836 32.600 0.058 0.000 1.612 5 M HN 0.367 nan 8.290 nan 0.000 0.470 6 P HA 0.062 nan 4.420 nan 0.000 0.269 6 P C -1.785 175.599 177.300 0.140 0.000 1.217 6 P CA -0.137 63.028 63.100 0.109 0.000 0.783 6 P CB 0.440 32.207 31.700 0.111 0.000 0.898 7 Q N 1.527 121.382 119.800 0.092 0.000 2.320 7 Q HA 0.416 4.712 4.340 -0.073 0.000 0.272 7 Q C -2.802 173.205 176.000 0.011 0.000 1.023 7 Q CA -1.751 54.114 55.803 0.104 0.000 0.855 7 Q CB 1.994 30.781 28.738 0.082 0.000 1.367 7 Q HN 0.216 nan 8.270 nan 0.000 0.406 8 P HA 0.113 nan 4.420 nan 0.000 0.289 8 P C -1.095 176.172 177.300 -0.055 0.000 1.299 8 P CA -0.472 62.587 63.100 -0.069 0.000 0.766 8 P CB 0.565 32.212 31.700 -0.089 0.000 1.226 9 K N 0.184 120.547 120.400 -0.062 0.000 2.489 9 K HA 0.124 4.400 4.320 -0.073 0.000 0.278 9 K C 0.037 176.560 176.600 -0.128 0.000 1.000 9 K CA 0.094 56.294 56.287 -0.147 0.000 1.012 9 K CB -0.084 32.280 32.500 -0.227 0.000 0.903 9 K HN 0.571 nan 8.250 nan 0.000 0.485 10 T N 0.584 115.016 114.554 -0.203 0.000 2.943 10 T HA 0.473 4.779 4.350 -0.073 0.000 0.284 10 T C -0.248 174.297 174.700 -0.257 0.000 1.015 10 T CA -0.770 61.278 62.100 -0.086 0.000 1.042 10 T CB 0.631 69.465 68.868 -0.057 0.000 1.055 10 T HN 0.378 nan 8.240 nan 0.000 0.500 11 F N 1.243 121.158 119.950 -0.057 0.000 2.523 11 F HA 0.565 5.047 4.527 -0.075 0.000 0.322 11 F C 1.489 177.270 175.800 -0.032 0.000 1.361 11 F CA -0.285 57.692 58.000 -0.038 0.000 1.151 11 F CB 0.303 39.282 39.000 -0.034 0.000 1.391 11 F HN 1.215 nan 8.300 nan 0.000 0.566 12 G N 1.030 109.868 108.800 0.062 0.000 2.629 12 G HA2 -0.449 3.467 3.960 -0.073 0.000 0.313 12 G HA3 -0.449 3.467 3.960 -0.073 0.000 0.313 12 G C 1.199 176.126 174.900 0.044 0.000 1.217 12 G CA 1.046 46.170 45.100 0.040 0.000 0.994 12 G HN 0.573 nan 8.290 nan 0.000 0.549 13 E N -0.934 119.292 120.200 0.042 0.000 2.347 13 E HA 0.365 4.671 4.350 -0.073 0.000 0.196 13 E C 2.554 179.174 176.600 0.034 0.000 1.008 13 E CA 1.700 58.119 56.400 0.031 0.000 0.852 13 E CB -0.106 29.609 29.700 0.024 0.000 0.783 13 E HN 0.588 nan 8.360 nan 0.000 0.505 14 L N 0.199 121.454 121.223 0.054 0.000 2.478 14 L HA 0.095 4.392 4.340 -0.073 0.000 0.223 14 L C 1.226 178.117 176.870 0.035 0.000 1.140 14 L CA 0.719 55.583 54.840 0.039 0.000 0.842 14 L CB -0.511 41.568 42.059 0.033 0.000 0.953 14 L HN 0.248 nan 8.230 nan 0.000 0.452 15 K N -0.325 120.106 120.400 0.052 0.000 1.867 15 K HA -0.357 3.919 4.320 -0.073 0.000 0.140 15 K C 1.000 177.613 176.600 0.023 0.000 1.408 15 K CA 2.018 58.311 56.287 0.010 0.000 0.461 15 K CB -1.367 31.109 32.500 -0.040 0.000 0.594 15 K HN 0.252 nan 8.250 nan 0.000 0.888 16 N N 1.181 119.768 118.700 -0.188 0.000 2.412 16 N HA 0.021 4.717 4.740 -0.073 0.000 0.184 16 N C 1.471 176.827 175.510 -0.257 0.000 1.101 16 N CA 0.293 53.136 53.050 -0.344 0.000 0.881 16 N CB 0.025 37.843 38.487 -1.116 0.000 0.969 16 N HN 0.269 nan 8.380 nan 0.000 0.459 17 L N 1.975 123.121 121.223 -0.129 0.000 2.021 17 L HA -0.127 4.169 4.340 -0.073 0.000 0.215 17 L C -0.975 175.870 176.870 -0.042 0.000 1.074 17 L CA 2.124 56.974 54.840 0.016 0.000 0.760 17 L CB -1.032 41.039 42.059 0.019 0.000 0.889 17 L HN 0.083 nan 8.230 nan 0.000 0.433 18 P HA -0.160 nan 4.420 nan 0.000 0.219 18 P C 2.014 179.136 177.300 -0.297 0.000 1.146 18 P CA 1.191 64.033 63.100 -0.430 0.000 0.808 18 P CB -0.091 30.971 31.700 -1.065 0.000 0.779 19 L N -2.000 119.136 121.223 -0.145 0.000 2.261 19 L HA -0.152 4.144 4.340 -0.073 0.000 0.216 19 L C 1.479 178.403 176.870 0.091 0.000 1.114 19 L CA 0.931 55.806 54.840 0.058 0.000 0.777 19 L CB -0.604 41.590 42.059 0.224 0.000 0.910 19 L HN 0.040 nan 8.230 nan 0.000 0.440 20 L N -1.115 120.181 121.223 0.122 0.000 2.640 20 L HA 0.086 4.382 4.340 -0.073 0.000 0.230 20 L C 1.163 178.047 176.870 0.024 0.000 1.123 20 L CA 0.620 55.507 54.840 0.079 0.000 0.900 20 L CB -0.898 41.237 42.059 0.127 0.000 1.146 20 L HN 0.178 nan 8.230 nan 0.000 0.484 21 N N 0.148 118.840 118.700 -0.013 0.000 3.127 21 N HA -0.004 4.692 4.740 -0.073 0.000 0.317 21 N C -0.226 175.266 175.510 -0.029 0.000 1.242 21 N CA 0.072 53.101 53.050 -0.035 0.000 1.203 21 N CB 0.077 38.516 38.487 -0.082 0.000 1.462 21 N HN 0.134 nan 8.380 nan 0.000 0.546 22 T N -0.871 113.674 114.554 -0.015 0.000 2.868 22 T HA 0.142 4.448 4.350 -0.073 0.000 0.306 22 T C 0.041 174.734 174.700 -0.012 0.000 1.224 22 T CA -0.660 61.431 62.100 -0.015 0.000 1.012 22 T CB 1.390 70.250 68.868 -0.012 0.000 1.221 22 T HN 0.039 nan 8.240 nan 0.000 0.499 23 D N 1.438 121.829 120.400 -0.015 0.000 2.264 23 D HA 0.109 4.705 4.640 -0.073 0.000 0.208 23 D C 0.357 176.649 176.300 -0.014 0.000 0.966 23 D CA 1.129 55.120 54.000 -0.015 0.000 0.864 23 D CB 0.219 41.007 40.800 -0.020 0.000 0.933 23 D HN 0.425 nan 8.370 nan 0.000 0.499 24 K N 0.392 120.783 120.400 -0.015 0.000 2.877 24 K HA 0.172 4.448 4.320 -0.073 0.000 0.176 24 K C -2.041 174.553 176.600 -0.010 0.000 1.075 24 K CA -1.133 55.145 56.287 -0.016 0.000 0.939 24 K CB 2.174 34.658 32.500 -0.027 0.000 1.237 24 K HN -0.056 nan 8.250 nan 0.000 0.607 25 P HA -0.119 nan 4.420 nan 0.000 0.217 25 P C 1.377 178.653 177.300 -0.041 0.000 1.151 25 P CA 0.720 63.805 63.100 -0.026 0.000 0.828 25 P CB 0.287 31.973 31.700 -0.023 0.000 0.788 26 V N 0.541 120.449 119.914 -0.010 0.000 2.343 26 V HA -0.244 3.832 4.120 -0.073 0.000 0.247 26 V C 2.780 178.893 176.094 0.030 0.000 1.051 26 V CA 1.874 64.178 62.300 0.006 0.000 1.036 26 V CB -1.427 30.431 31.823 0.058 0.000 0.654 26 V HN 0.120 nan 8.190 nan 0.000 0.451 27 Q N -0.123 119.707 119.800 0.049 0.000 2.124 27 Q HA -0.173 4.123 4.340 -0.073 0.000 0.202 27 Q C 2.422 178.440 176.000 0.030 0.000 0.977 27 Q CA 1.779 57.626 55.803 0.073 0.000 0.850 27 Q CB -0.449 28.321 28.738 0.052 0.000 0.901 27 Q HN 0.680 nan 8.270 nan 0.000 0.429 28 A N 0.893 123.711 122.820 -0.003 0.000 1.877 28 A HA -0.179 4.097 4.320 -0.073 0.000 0.216 28 A C 2.075 179.626 177.584 -0.055 0.000 1.186 28 A CA 1.197 53.220 52.037 -0.023 0.000 0.620 28 A CB -0.740 18.248 19.000 -0.020 0.000 0.822 28 A HN 0.303 nan 8.150 nan 0.000 0.443 29 L N -1.247 119.924 121.223 -0.086 0.000 2.079 29 L HA -0.236 4.060 4.340 -0.073 0.000 0.210 29 L C 2.859 179.709 176.870 -0.032 0.000 1.081 29 L CA 1.629 56.396 54.840 -0.122 0.000 0.752 29 L CB -0.461 41.436 42.059 -0.270 0.000 0.896 29 L HN 0.428 nan 8.230 nan 0.000 0.433 30 M N -0.985 118.613 119.600 -0.003 0.000 2.159 30 M HA -0.216 4.220 4.480 -0.073 0.000 0.263 30 M C 2.551 178.854 176.300 0.005 0.000 1.063 30 M CA 1.597 56.911 55.300 0.024 0.000 1.110 30 M CB -0.274 32.355 32.600 0.049 0.000 1.374 30 M HN -0.017 nan 8.290 nan 0.000 0.411 31 K N 0.399 120.790 120.400 -0.013 0.000 2.097 31 K HA -0.030 4.246 4.320 -0.073 0.000 0.205 31 K C 1.706 178.253 176.600 -0.089 0.000 1.050 31 K CA 1.174 57.442 56.287 -0.032 0.000 0.938 31 K CB -0.883 31.603 32.500 -0.024 0.000 0.718 31 K HN 0.446 nan 8.250 nan 0.000 0.442 32 I N 0.782 121.252 120.570 -0.166 0.000 2.226 32 I HA -0.228 3.898 4.170 -0.073 0.000 0.245 32 I C 2.698 178.602 176.117 -0.355 0.000 1.100 32 I CA 1.377 62.460 61.300 -0.363 0.000 1.374 32 I CB -0.519 37.096 38.000 -0.642 0.000 1.057 32 I HN 0.244 nan 8.210 nan 0.000 0.413 33 A N 0.439 123.186 122.820 -0.122 0.000 1.908 33 A HA -0.263 4.013 4.320 -0.073 0.000 0.218 33 A C 1.967 179.575 177.584 0.040 0.000 1.181 33 A CA 2.112 54.219 52.037 0.118 0.000 0.627 33 A CB -0.637 18.502 19.000 0.232 0.000 0.818 33 A HN 0.349 nan 8.150 nan 0.000 0.445 34 D N -0.830 119.572 120.400 0.004 0.000 2.133 34 D HA -0.113 4.483 4.640 -0.073 0.000 0.195 34 D C 2.061 178.356 176.300 -0.008 0.000 0.997 34 D CA 1.617 55.619 54.000 0.003 0.000 0.840 34 D CB -0.298 40.501 40.800 -0.002 0.000 0.947 34 D HN 0.496 nan 8.370 nan 0.000 0.452 35 E N -0.372 119.802 120.200 -0.043 0.000 2.086 35 E HA 0.044 4.350 4.350 -0.073 0.000 0.190 35 E C 2.302 178.879 176.600 -0.039 0.000 0.975 35 E CA 0.276 56.647 56.400 -0.048 0.000 0.813 35 E CB -0.150 29.502 29.700 -0.079 0.000 0.768 35 E HN 0.347 nan 8.360 nan 0.000 0.457 36 L N -1.220 119.969 121.223 -0.058 0.000 2.513 36 L HA 0.407 4.703 4.340 -0.073 0.000 0.222 36 L C 1.599 178.513 176.870 0.073 0.000 1.096 36 L CA 0.408 55.240 54.840 -0.013 0.000 0.857 36 L CB 0.120 42.130 42.059 -0.080 0.000 1.026 36 L HN 0.526 nan 8.230 nan 0.000 0.469 37 G N 1.452 110.307 108.800 0.091 0.000 2.451 37 G HA2 -0.253 3.664 3.960 -0.073 0.000 0.208 37 G HA3 -0.253 3.664 3.960 -0.073 0.000 0.208 37 G C 0.459 175.443 174.900 0.140 0.000 1.248 37 G CA 0.074 45.236 45.100 0.104 0.000 0.989 37 G HN 0.377 nan 8.290 nan 0.000 0.559 38 E N -0.465 119.793 120.200 0.097 0.000 2.347 38 E HA 0.220 4.526 4.350 -0.073 0.000 0.196 38 E C 1.151 177.752 176.600 0.002 0.000 1.008 38 E CA 1.218 57.653 56.400 0.059 0.000 0.852 38 E CB 0.690 30.421 29.700 0.051 0.000 0.783 38 E HN 0.880 nan 8.360 nan 0.000 0.505 39 I N 0.418 120.991 120.570 0.006 0.000 2.680 39 I HA 0.378 4.504 4.170 -0.073 0.000 0.291 39 I C -1.811 174.322 176.117 0.026 0.000 1.244 39 I CA -1.272 59.948 61.300 -0.134 0.000 1.042 39 I CB 1.473 39.246 38.000 -0.379 0.000 1.277 39 I HN 0.072 nan 8.210 nan 0.000 0.423 40 F N 4.872 124.802 119.950 -0.032 0.000 2.613 40 F HA 0.622 5.105 4.527 -0.073 0.000 0.310 40 F C -1.169 174.684 175.800 0.089 0.000 1.085 40 F CA -1.064 56.950 58.000 0.023 0.000 0.945 40 F CB 1.116 40.152 39.000 0.060 0.000 1.298 40 F HN 0.298 nan 8.300 nan 0.000 0.455 41 K N 2.074 122.642 120.400 0.280 0.000 2.218 41 K HA 0.540 4.816 4.320 -0.073 0.000 0.276 41 K C -2.031 174.826 176.600 0.429 0.000 1.022 41 K CA -0.393 56.033 56.287 0.231 0.000 0.946 41 K CB 0.838 33.420 32.500 0.137 0.000 1.000 41 K HN 0.746 nan 8.250 nan 0.000 0.468 42 F N 3.078 123.161 119.950 0.221 0.000 2.617 42 F HA 0.294 4.777 4.527 -0.074 0.000 0.325 42 F C -1.055 174.846 175.800 0.169 0.000 1.179 42 F CA -0.450 57.714 58.000 0.273 0.000 0.965 42 F CB 1.545 40.813 39.000 0.448 0.000 1.232 42 F HN 0.551 nan 8.300 nan 0.000 0.461 43 E N 4.127 124.232 120.200 -0.158 0.000 2.227 43 E HA 0.808 5.114 4.350 -0.073 0.000 0.268 43 E C -1.145 175.393 176.600 -0.104 0.000 0.907 43 E CA -1.140 55.230 56.400 -0.051 0.000 0.786 43 E CB 2.194 31.864 29.700 -0.049 0.000 1.191 43 E HN 0.649 nan 8.360 nan 0.000 0.411 44 A N 2.845 125.687 122.820 0.037 0.000 2.485 44 A HA 0.576 4.852 4.320 -0.073 0.000 0.292 44 A C -2.190 175.416 177.584 0.036 0.000 1.147 44 A CA -1.442 50.625 52.037 0.049 0.000 0.750 44 A CB 0.730 19.808 19.000 0.129 0.000 1.331 44 A HN 0.385 nan 8.150 nan 0.000 0.419 45 P HA -0.185 nan 4.420 nan 0.000 0.214 45 P C 1.560 178.877 177.300 0.029 0.000 1.172 45 P CA 2.575 65.691 63.100 0.027 0.000 0.925 45 P CB 0.066 31.782 31.700 0.028 0.000 0.793 46 G N -1.803 107.018 108.800 0.034 0.000 2.625 46 G HA2 0.093 4.009 3.960 -0.073 0.000 0.214 46 G HA3 0.093 4.009 3.960 -0.073 0.000 0.214 46 G C 0.658 175.574 174.900 0.027 0.000 1.132 46 G CA 0.752 45.868 45.100 0.027 0.000 0.782 46 G HN 0.599 nan 8.290 nan 0.000 0.538 47 R N -1.385 119.138 120.500 0.038 0.000 2.680 47 R HA 0.712 5.008 4.340 -0.073 0.000 0.269 47 R C -1.776 174.562 176.300 0.063 0.000 1.026 47 R CA -0.322 55.807 56.100 0.048 0.000 0.889 47 R CB 1.296 31.630 30.300 0.057 0.000 1.241 47 R HN 0.439 nan 8.270 nan 0.000 0.463 48 V N 1.517 121.467 119.914 0.060 0.000 2.638 48 V HA 0.839 4.915 4.120 -0.073 0.000 0.306 48 V C -0.251 175.879 176.094 0.061 0.000 1.052 48 V CA -0.575 61.769 62.300 0.073 0.000 0.885 48 V CB 2.120 33.972 31.823 0.049 0.000 0.999 48 V HN 1.119 nan 8.190 nan 0.000 0.424 49 T N 3.159 117.767 114.554 0.090 0.000 2.887 49 T HA 0.726 5.032 4.350 -0.073 0.000 0.292 49 T C -0.676 173.989 174.700 -0.057 0.000 1.087 49 T CA -1.002 61.073 62.100 -0.042 0.000 1.009 49 T CB 2.020 70.761 68.868 -0.211 0.000 1.203 49 T HN 0.567 nan 8.240 nan 0.000 0.518 50 R N 0.157 120.526 120.500 -0.219 0.000 2.439 50 R HA 0.481 4.777 4.340 -0.073 0.000 0.310 50 R C -1.480 174.519 176.300 -0.502 0.000 0.955 50 R CA -0.625 55.319 56.100 -0.260 0.000 0.853 50 R CB 1.036 31.206 30.300 -0.218 0.000 1.171 50 R HN 0.556 nan 8.270 nan 0.000 0.449 51 Y N 3.192 123.093 120.300 -0.664 0.000 2.336 51 Y HA 0.281 4.789 4.550 -0.070 0.000 0.335 51 Y C 0.232 175.753 175.900 -0.632 0.000 1.046 51 Y CA -0.304 57.336 58.100 -0.767 0.000 1.198 51 Y CB 0.851 38.582 38.460 -1.216 0.000 1.182 51 Y HN 0.264 nan 8.280 nan 0.000 0.502 52 L N 2.425 123.448 121.223 -0.334 0.000 2.325 52 L HA 0.420 4.716 4.340 -0.073 0.000 0.278 52 L C 0.477 177.249 176.870 -0.164 0.000 1.023 52 L CA -0.262 54.427 54.840 -0.251 0.000 0.811 52 L CB 1.734 43.622 42.059 -0.286 0.000 1.249 52 L HN 0.655 nan 8.230 nan 0.000 0.431 53 S N -0.647 115.001 115.700 -0.087 0.000 2.679 53 S HA 0.060 4.487 4.470 -0.073 0.000 0.258 53 S C 0.264 174.868 174.600 0.006 0.000 1.068 53 S CA -0.329 57.853 58.200 -0.029 0.000 1.115 53 S CB 0.778 63.997 63.200 0.031 0.000 1.078 53 S HN 0.758 nan 8.310 nan 0.000 0.603 54 S N 1.202 116.903 115.700 0.003 0.000 2.525 54 S HA 0.412 4.838 4.470 -0.073 0.000 0.290 54 S C 0.708 175.331 174.600 0.037 0.000 1.152 54 S CA -0.534 57.688 58.200 0.036 0.000 1.072 54 S CB 1.555 64.778 63.200 0.038 0.000 1.027 54 S HN 0.116 nan 8.310 nan 0.000 0.500 55 Q N 1.884 121.728 119.800 0.073 0.000 2.181 55 Q HA -0.200 4.096 4.340 -0.073 0.000 0.205 55 Q C 2.086 178.118 176.000 0.053 0.000 0.980 55 Q CA 1.518 57.370 55.803 0.081 0.000 0.862 55 Q CB -0.262 28.527 28.738 0.086 0.000 0.905 55 Q HN 0.910 nan 8.270 nan 0.000 0.429 56 R N -0.032 120.492 120.500 0.041 0.000 2.091 56 R HA -0.126 4.170 4.340 -0.073 0.000 0.238 56 R C 2.303 178.619 176.300 0.027 0.000 1.136 56 R CA 1.373 57.496 56.100 0.037 0.000 0.959 56 R CB -0.224 30.100 30.300 0.039 0.000 0.856 56 R HN 0.324 nan 8.270 nan 0.000 0.437 57 L N 0.065 121.293 121.223 0.007 0.000 2.162 57 L HA 0.003 4.299 4.340 -0.073 0.000 0.205 57 L C 2.430 179.243 176.870 -0.095 0.000 1.086 57 L CA 0.489 55.312 54.840 -0.028 0.000 0.778 57 L CB -0.155 41.879 42.059 -0.042 0.000 0.928 57 L HN 0.182 nan 8.230 nan 0.000 0.446 58 I N 0.303 120.820 120.570 -0.089 0.000 2.394 58 I HA -0.297 3.829 4.170 -0.073 0.000 0.251 58 I C 2.931 178.973 176.117 -0.125 0.000 1.136 58 I CA 1.320 62.541 61.300 -0.133 0.000 1.425 58 I CB -0.307 37.643 38.000 -0.084 0.000 1.079 58 I HN 0.242 nan 8.210 nan 0.000 0.425 59 K N 0.462 120.843 120.400 -0.032 0.000 2.063 59 K HA -0.195 4.081 4.320 -0.073 0.000 0.208 59 K C 1.579 178.128 176.600 -0.085 0.000 1.048 59 K CA 1.681 57.957 56.287 -0.017 0.000 0.928 59 K CB -1.132 31.457 32.500 0.149 0.000 0.713 59 K HN 0.540 nan 8.250 nan 0.000 0.442 60 E N 0.464 120.638 120.200 -0.043 0.000 2.106 60 E HA 0.008 4.314 4.350 -0.073 0.000 0.192 60 E C 2.334 178.895 176.600 -0.066 0.000 0.984 60 E CA 1.041 57.446 56.400 0.007 0.000 0.806 60 E CB -0.335 29.394 29.700 0.048 0.000 0.750 60 E HN 0.659 nan 8.360 nan 0.000 0.458 61 A N 0.596 123.224 122.820 -0.320 0.000 2.015 61 A HA -0.149 4.127 4.320 -0.073 0.000 0.219 61 A C 2.162 179.566 177.584 -0.300 0.000 1.163 61 A CA 0.815 52.447 52.037 -0.675 0.000 0.646 61 A CB -0.468 18.139 19.000 -0.655 0.000 0.806 61 A HN 0.332 nan 8.150 nan 0.000 0.448 62 C N 0.581 119.734 119.300 -0.245 0.000 2.576 62 C HA 0.085 4.501 4.460 -0.073 0.000 0.267 62 C C 0.803 175.723 174.990 -0.118 0.000 1.364 62 C CA -0.489 58.378 59.018 -0.252 0.000 1.723 62 C CB -1.544 25.779 27.740 -0.696 0.000 1.778 62 C HN 0.542 nan 8.230 nan 0.000 0.572 63 D N 1.478 121.888 120.400 0.016 0.000 2.344 63 D HA 0.026 4.622 4.640 -0.073 0.000 0.253 63 D C 0.988 177.349 176.300 0.102 0.000 1.255 63 D CA 0.277 54.332 54.000 0.091 0.000 0.894 63 D CB 0.376 41.254 40.800 0.129 0.000 1.067 63 D HN 0.466 nan 8.370 nan 0.000 0.492 64 E N 1.280 121.511 120.200 0.052 0.000 2.347 64 E HA -0.129 4.177 4.350 -0.073 0.000 0.196 64 E C 1.769 178.349 176.600 -0.033 0.000 1.008 64 E CA 0.575 56.983 56.400 0.012 0.000 0.852 64 E CB 0.180 29.886 29.700 0.010 0.000 0.783 64 E HN 0.533 nan 8.360 nan 0.000 0.505 65 S N 0.559 116.243 115.700 -0.027 0.000 2.453 65 S HA -0.064 4.362 4.470 -0.073 0.000 0.231 65 S C 1.824 176.336 174.600 -0.146 0.000 1.005 65 S CA 0.497 58.658 58.200 -0.066 0.000 0.949 65 S CB 0.066 63.242 63.200 -0.039 0.000 0.774 65 S HN 0.169 nan 8.310 nan 0.000 0.510 66 R N -0.911 119.477 120.500 -0.186 0.000 2.250 66 R HA 0.430 4.727 4.340 -0.073 0.000 0.194 66 R C -0.723 175.052 176.300 -0.874 0.000 0.927 66 R CA 0.295 56.098 56.100 -0.496 0.000 1.052 66 R CB 0.357 30.349 30.300 -0.513 0.000 1.055 66 R HN 0.386 nan 8.270 nan 0.000 0.537 67 F N -0.276 119.565 119.950 -0.182 0.000 2.601 67 F HA 0.343 4.827 4.527 -0.072 0.000 0.309 67 F C -0.543 175.048 175.800 -0.348 0.000 1.089 67 F CA -1.374 56.455 58.000 -0.285 0.000 0.940 67 F CB 2.013 40.893 39.000 -0.199 0.000 1.273 67 F HN -0.243 nan 8.300 nan 0.000 0.450 68 D N 0.848 120.991 120.400 -0.429 0.000 2.477 68 D HA 0.272 4.868 4.640 -0.073 0.000 0.234 68 D C -1.169 174.995 176.300 -0.226 0.000 1.048 68 D CA -0.844 52.931 54.000 -0.375 0.000 0.959 68 D CB 1.918 42.452 40.800 -0.443 0.000 1.408 68 D HN 0.503 nan 8.370 nan 0.000 0.496 69 K N 1.576 121.942 120.400 -0.057 0.000 2.451 69 K HA 0.106 4.382 4.320 -0.073 0.000 0.280 69 K C -0.455 176.284 176.600 0.231 0.000 1.020 69 K CA -0.204 56.097 56.287 0.024 0.000 1.008 69 K CB 0.303 32.743 32.500 -0.100 0.000 0.917 69 K HN 0.344 nan 8.250 nan 0.000 0.478 70 N N 3.727 122.546 118.700 0.198 0.000 2.487 70 N HA 0.208 4.905 4.740 -0.073 0.000 0.292 70 N C -1.150 174.219 175.510 -0.234 0.000 1.108 70 N CA -0.600 52.563 53.050 0.188 0.000 0.956 70 N CB 0.763 39.394 38.487 0.240 0.000 1.176 70 N HN 0.516 nan 8.380 nan 0.000 0.484 71 L N 2.636 123.485 121.223 -0.623 0.000 2.312 71 L HA 0.261 4.557 4.340 -0.073 0.000 0.287 71 L C 0.728 177.384 176.870 -0.356 0.000 1.091 71 L CA -0.649 53.794 54.840 -0.662 0.000 0.846 71 L CB -0.047 41.375 42.059 -1.062 0.000 1.219 71 L HN 0.622 nan 8.230 nan 0.000 0.439 72 S N 1.223 116.757 115.700 -0.277 0.000 2.587 72 S HA -0.032 4.394 4.470 -0.073 0.000 0.260 72 S C 0.894 175.343 174.600 -0.251 0.000 1.353 72 S CA -0.418 57.660 58.200 -0.203 0.000 0.995 72 S CB 1.159 64.261 63.200 -0.163 0.000 0.912 72 S HN 0.620 nan 8.310 nan 0.000 0.568 73 Q N 1.272 120.934 119.800 -0.230 0.000 2.096 73 Q HA -0.087 4.209 4.340 -0.073 0.000 0.204 73 Q C 2.294 178.037 176.000 -0.429 0.000 0.982 73 Q CA 2.382 57.953 55.803 -0.387 0.000 0.850 73 Q CB -1.260 27.294 28.738 -0.306 0.000 0.901 73 Q HN 0.918 nan 8.270 nan 0.000 0.422 74 A N 0.197 122.917 122.820 -0.166 0.000 1.892 74 A HA -0.207 4.069 4.320 -0.073 0.000 0.218 74 A C 2.145 179.675 177.584 -0.089 0.000 1.188 74 A CA 1.779 53.807 52.037 -0.016 0.000 0.631 74 A CB -0.978 18.041 19.000 0.032 0.000 0.822 74 A HN 0.471 nan 8.150 nan 0.000 0.447 75 L N -1.105 119.984 121.223 -0.223 0.000 2.131 75 L HA -0.195 4.101 4.340 -0.073 0.000 0.210 75 L C 2.574 179.257 176.870 -0.313 0.000 1.092 75 L CA 1.673 56.316 54.840 -0.327 0.000 0.759 75 L CB -0.456 41.305 42.059 -0.497 0.000 0.903 75 L HN 0.399 nan 8.230 nan 0.000 0.435 76 K N -0.482 119.713 120.400 -0.343 0.000 2.097 76 K HA -0.135 4.141 4.320 -0.073 0.000 0.205 76 K C 2.030 178.525 176.600 -0.176 0.000 1.050 76 K CA 1.251 57.349 56.287 -0.315 0.000 0.938 76 K CB -0.151 32.122 32.500 -0.379 0.000 0.718 76 K HN 0.066 nan 8.250 nan 0.000 0.442 77 F N 0.678 120.583 119.950 -0.075 0.000 2.146 77 F HA -0.155 4.328 4.527 -0.074 0.000 0.298 77 F C 2.267 178.053 175.800 -0.024 0.000 1.096 77 F CA 0.621 58.613 58.000 -0.014 0.000 1.275 77 F CB -0.993 38.010 39.000 0.005 0.000 1.008 77 F HN -0.249 nan 8.300 nan 0.000 0.480 78 V N 0.110 120.053 119.914 0.050 0.000 2.490 78 V HA -0.268 3.808 4.120 -0.073 0.000 0.250 78 V C 2.491 178.196 176.094 -0.647 0.000 1.061 78 V CA 1.739 63.832 62.300 -0.346 0.000 1.064 78 V CB -0.753 30.994 31.823 -0.127 0.000 0.670 78 V HN 0.234 nan 8.190 nan 0.000 0.461 79 R N 0.314 120.611 120.500 -0.338 0.000 2.200 79 R HA -0.194 4.102 4.340 -0.073 0.000 0.234 79 R C 1.794 177.931 176.300 -0.271 0.000 1.127 79 R CA 1.604 57.509 56.100 -0.326 0.000 0.989 79 R CB -0.315 29.831 30.300 -0.256 0.000 0.869 79 R HN 0.494 nan 8.270 nan 0.000 0.459 80 D N -0.364 119.970 120.400 -0.109 0.000 2.265 80 D HA -0.182 4.415 4.640 -0.073 0.000 0.208 80 D C 1.203 177.533 176.300 0.049 0.000 0.977 80 D CA 1.391 55.430 54.000 0.064 0.000 0.871 80 D CB 0.001 41.032 40.800 0.387 0.000 0.925 80 D HN 0.532 nan 8.370 nan 0.000 0.485 81 F N -2.283 117.673 119.950 0.011 0.000 2.778 81 F HA 0.553 5.036 4.527 -0.074 0.000 0.314 81 F C 1.812 177.665 175.800 0.088 0.000 1.073 81 F CA -0.276 57.731 58.000 0.013 0.000 1.218 81 F CB -0.170 38.782 39.000 -0.079 0.000 1.037 81 F HN -0.120 nan 8.300 nan 0.000 0.594 82 A N 1.056 123.645 122.820 -0.385 0.000 2.178 82 A HA 0.547 4.823 4.320 -0.073 0.000 0.211 82 A C 1.897 179.187 177.584 -0.490 0.000 1.157 82 A CA 0.693 52.602 52.037 -0.213 0.000 0.780 82 A CB -1.291 17.594 19.000 -0.191 0.000 0.828 82 A HN 0.772 nan 8.150 nan 0.000 0.476 83 G N 1.189 109.497 108.800 -0.819 0.000 2.594 83 G HA2 -0.373 3.543 3.960 -0.073 0.000 0.297 83 G HA3 -0.373 3.543 3.960 -0.073 0.000 0.297 83 G C 0.116 174.630 174.900 -0.644 0.000 1.273 83 G CA 0.534 44.876 45.100 -1.263 0.000 0.974 83 G HN 0.939 nan 8.290 nan 0.000 0.552 84 D N 1.418 121.514 120.400 -0.505 0.000 2.889 84 D HA 0.465 5.061 4.640 -0.073 0.000 0.243 84 D C 1.092 177.370 176.300 -0.037 0.000 1.270 84 D CA 0.713 54.618 54.000 -0.158 0.000 0.838 84 D CB -0.421 40.355 40.800 -0.039 0.000 1.040 84 D HN 0.816 nan 8.370 nan 0.000 0.480 85 G N -0.125 108.638 108.800 -0.063 0.000 2.683 85 G HA2 0.198 4.114 3.960 -0.073 0.000 0.260 85 G HA3 0.198 4.114 3.960 -0.073 0.000 0.260 85 G C 1.051 176.011 174.900 0.100 0.000 1.238 85 G CA -0.715 44.402 45.100 0.029 0.000 0.934 85 G HN 0.273 nan 8.290 nan 0.000 0.534 86 L N -0.848 120.462 121.223 0.144 0.000 2.079 86 L HA -0.086 4.211 4.340 -0.073 0.000 0.210 86 L C 2.455 179.544 176.870 0.363 0.000 1.081 86 L CA 1.051 56.068 54.840 0.294 0.000 0.752 86 L CB -0.293 41.920 42.059 0.257 0.000 0.896 86 L HN 0.546 nan 8.230 nan 0.000 0.433 87 F N 0.646 120.636 119.950 0.067 0.000 2.367 87 F HA -0.102 4.380 4.527 -0.074 0.000 0.298 87 F C 2.165 177.920 175.800 -0.075 0.000 1.094 87 F CA 1.468 59.475 58.000 0.013 0.000 1.409 87 F CB -0.107 38.894 39.000 0.002 0.000 1.064 87 F HN 0.029 nan 8.300 nan 0.000 0.528 88 T N -2.493 112.007 114.554 -0.091 0.000 3.182 88 T HA 0.344 4.650 4.350 -0.073 0.000 0.277 88 T C 0.361 174.869 174.700 -0.319 0.000 1.013 88 T CA -0.245 61.663 62.100 -0.320 0.000 0.900 88 T CB -0.370 68.330 68.868 -0.280 0.000 1.098 88 T HN -0.020 nan 8.240 nan 0.000 0.543 89 S N 1.121 116.706 115.700 -0.191 0.000 2.565 89 S HA 0.551 4.977 4.470 -0.073 0.000 0.290 89 S C -0.594 173.847 174.600 -0.264 0.000 1.150 89 S CA -0.991 57.123 58.200 -0.144 0.000 1.058 89 S CB 0.618 63.899 63.200 0.135 0.000 1.032 89 S HN 0.521 nan 8.310 nan 0.000 0.510 90 W N 1.275 122.473 121.300 -0.170 0.000 2.137 90 W HA 0.130 4.747 4.660 -0.072 0.000 0.344 90 W C 1.755 178.114 176.519 -0.267 0.000 1.286 90 W CA -0.210 56.992 57.345 -0.237 0.000 1.240 90 W CB -0.087 29.122 29.460 -0.417 0.000 1.141 90 W HN 0.617 nan 8.180 nan 0.000 0.579 91 T N 0.740 115.276 114.554 -0.031 0.000 2.833 91 T HA -0.247 4.059 4.350 -0.073 0.000 0.269 91 T C 1.382 176.147 174.700 0.108 0.000 1.054 91 T CA 1.762 63.662 62.100 -0.332 0.000 1.135 91 T CB -0.340 68.345 68.868 -0.305 0.000 0.869 91 T HN 0.493 nan 8.240 nan 0.000 0.466 92 H N 0.318 119.456 119.070 0.113 0.000 2.526 92 H HA 0.359 4.871 4.556 -0.073 0.000 0.274 92 H C 0.315 175.736 175.328 0.154 0.000 0.999 92 H CA -0.180 55.941 56.048 0.122 0.000 1.157 92 H CB -0.313 29.480 29.762 0.051 0.000 1.407 92 H HN 0.351 nan 8.280 nan 0.000 0.568 93 E N 2.344 122.546 120.200 0.004 0.000 2.366 93 E HA -0.019 4.287 4.350 -0.073 0.000 0.266 93 E C 1.123 177.828 176.600 0.174 0.000 1.015 93 E CA -0.207 56.240 56.400 0.079 0.000 0.906 93 E CB 1.438 31.211 29.700 0.122 0.000 0.979 93 E HN 0.330 nan 8.360 nan 0.000 0.443 94 K N 3.859 124.334 120.400 0.126 0.000 2.077 94 K HA -0.303 3.973 4.320 -0.073 0.000 0.213 94 K C 1.045 177.719 176.600 0.124 0.000 1.051 94 K CA 2.068 58.428 56.287 0.121 0.000 0.929 94 K CB -0.028 32.522 32.500 0.084 0.000 0.715 94 K HN 0.499 nan 8.250 nan 0.000 0.451 95 N N -0.833 117.938 118.700 0.118 0.000 2.459 95 N HA -0.146 4.550 4.740 -0.073 0.000 0.181 95 N C 1.323 176.890 175.510 0.096 0.000 1.046 95 N CA 0.643 53.749 53.050 0.093 0.000 0.904 95 N CB -0.088 38.451 38.487 0.086 0.000 0.964 95 N HN 0.362 nan 8.380 nan 0.000 0.444 96 W N 2.348 123.683 121.300 0.058 0.000 2.380 96 W HA -0.051 4.565 4.660 -0.074 0.000 0.317 96 W C 2.181 178.762 176.519 0.103 0.000 1.196 96 W CA 1.150 58.535 57.345 0.067 0.000 1.307 96 W CB -0.106 29.380 29.460 0.043 0.000 1.157 96 W HN -0.252 nan 8.180 nan 0.000 0.483 97 K N 1.066 121.512 120.400 0.077 0.000 2.057 97 K HA -0.212 4.064 4.320 -0.073 0.000 0.207 97 K C 1.999 178.510 176.600 -0.148 0.000 1.049 97 K CA 1.856 58.078 56.287 -0.108 0.000 0.931 97 K CB -0.682 31.926 32.500 0.180 0.000 0.714 97 K HN 0.253 nan 8.250 nan 0.000 0.440 98 K N 0.075 120.442 120.400 -0.055 0.000 2.002 98 K HA -0.099 4.177 4.320 -0.073 0.000 0.209 98 K C 1.972 178.527 176.600 -0.075 0.000 1.048 98 K CA 1.455 57.721 56.287 -0.034 0.000 0.930 98 K CB -0.174 32.331 32.500 0.008 0.000 0.714 98 K HN 0.077 nan 8.250 nan 0.000 0.438 99 A N 0.254 123.010 122.820 -0.107 0.000 1.930 99 A HA -0.210 4.066 4.320 -0.073 0.000 0.217 99 A C 1.980 179.483 177.584 -0.136 0.000 1.175 99 A CA 1.941 53.928 52.037 -0.083 0.000 0.627 99 A CB -0.941 18.027 19.000 -0.054 0.000 0.815 99 A HN 0.679 nan 8.150 nan 0.000 0.443 100 H N 0.384 119.169 119.070 -0.476 0.000 2.321 100 H HA -0.109 4.403 4.556 -0.073 0.000 0.300 100 H C 1.934 177.115 175.328 -0.246 0.000 1.087 100 H CA 2.120 57.861 56.048 -0.511 0.000 1.319 100 H CB -0.110 28.932 29.762 -1.199 0.000 1.379 100 H HN 0.398 nan 8.280 nan 0.000 0.501 101 N N 0.255 118.837 118.700 -0.196 0.000 2.120 101 N HA -0.117 4.579 4.740 -0.073 0.000 0.188 101 N C 2.079 177.519 175.510 -0.117 0.000 1.024 101 N CA 1.523 54.488 53.050 -0.142 0.000 0.852 101 N CB -0.192 38.276 38.487 -0.033 0.000 1.003 101 N HN 0.461 nan 8.380 nan 0.000 0.424 102 I N 0.473 121.000 120.570 -0.072 0.000 2.202 102 I HA -0.173 3.953 4.170 -0.073 0.000 0.242 102 I C 1.873 177.981 176.117 -0.015 0.000 1.091 102 I CA 0.850 62.134 61.300 -0.027 0.000 1.368 102 I CB -0.065 37.940 38.000 0.008 0.000 1.058 102 I HN 0.036 nan 8.210 nan 0.000 0.410 103 L N -0.277 120.952 121.223 0.010 0.000 2.341 103 L HA -0.084 4.212 4.340 -0.073 0.000 0.214 103 L C 2.394 179.343 176.870 0.132 0.000 1.115 103 L CA 0.341 55.261 54.840 0.133 0.000 0.820 103 L CB -0.231 42.019 42.059 0.320 0.000 0.944 103 L HN 0.283 nan 8.230 nan 0.000 0.452 104 L N 1.002 122.195 121.223 -0.050 0.000 1.990 104 L HA -0.186 4.110 4.340 -0.073 0.000 0.213 104 L C -0.085 176.793 176.870 0.013 0.000 1.072 104 L CA 2.137 56.934 54.840 -0.072 0.000 0.755 104 L CB -1.459 40.423 42.059 -0.295 0.000 0.889 104 L HN 0.250 nan 8.230 nan 0.000 0.432 105 P HA -0.085 nan 4.420 nan 0.000 0.220 105 P C 1.491 178.728 177.300 -0.106 0.000 1.148 105 P CA 1.147 64.210 63.100 -0.063 0.000 0.803 105 P CB 0.018 31.667 31.700 -0.085 0.000 0.782 106 S N -1.345 114.255 115.700 -0.167 0.000 2.507 106 S HA 0.020 4.446 4.470 -0.073 0.000 0.235 106 S C 0.964 175.408 174.600 -0.261 0.000 0.988 106 S CA 0.720 58.715 58.200 -0.341 0.000 0.944 106 S CB -0.733 62.183 63.200 -0.473 0.000 0.762 106 S HN 0.128 nan 8.310 nan 0.000 0.526 107 F N 1.535 121.488 119.950 0.005 0.000 2.661 107 F HA 0.263 4.746 4.527 -0.073 0.000 0.306 107 F C 1.263 177.097 175.800 0.057 0.000 1.094 107 F CA -0.648 57.389 58.000 0.061 0.000 1.254 107 F CB 0.019 39.006 39.000 -0.021 0.000 1.040 107 F HN 0.012 nan 8.300 nan 0.000 0.562 108 S N -0.499 115.290 115.700 0.148 0.000 2.580 108 S HA -0.021 4.405 4.470 -0.073 0.000 0.266 108 S C 1.399 176.055 174.600 0.093 0.000 1.354 108 S CA -0.414 57.841 58.200 0.091 0.000 1.008 108 S CB 0.947 64.162 63.200 0.023 0.000 0.898 108 S HN 0.275 nan 8.310 nan 0.000 0.555 109 Q N 0.755 120.606 119.800 0.084 0.000 2.077 109 Q HA -0.198 4.098 4.340 -0.073 0.000 0.206 109 Q C 2.142 178.170 176.000 0.047 0.000 0.989 109 Q CA 2.153 58.015 55.803 0.098 0.000 0.853 109 Q CB -0.563 28.239 28.738 0.107 0.000 0.907 109 Q HN 0.779 nan 8.270 nan 0.000 0.418 110 Q N -0.585 119.208 119.800 -0.011 0.000 2.197 110 Q HA -0.148 4.148 4.340 -0.073 0.000 0.207 110 Q C 1.936 177.814 176.000 -0.203 0.000 0.984 110 Q CA 1.622 57.357 55.803 -0.114 0.000 0.869 110 Q CB -0.602 28.078 28.738 -0.096 0.000 0.906 110 Q HN 0.537 nan 8.270 nan 0.000 0.426 111 A N 0.336 123.064 122.820 -0.152 0.000 2.067 111 A HA -0.103 4.173 4.320 -0.073 0.000 0.219 111 A C 1.965 179.346 177.584 -0.339 0.000 1.158 111 A CA 0.904 52.786 52.037 -0.259 0.000 0.661 111 A CB -0.262 18.640 19.000 -0.164 0.000 0.801 111 A HN 0.197 nan 8.150 nan 0.000 0.452 112 M N 0.064 119.581 119.600 -0.138 0.000 2.279 112 M HA -0.117 4.319 4.480 -0.073 0.000 0.264 112 M C 1.654 177.790 176.300 -0.273 0.000 1.062 112 M CA 1.267 56.507 55.300 -0.100 0.000 1.099 112 M CB -1.167 31.365 32.600 -0.114 0.000 1.394 112 M HN 0.423 nan 8.290 nan 0.000 0.426 113 K N -0.083 119.996 120.400 -0.535 0.000 2.103 113 K HA -0.110 4.166 4.320 -0.073 0.000 0.207 113 K C 2.105 178.519 176.600 -0.311 0.000 1.048 113 K CA 1.418 57.324 56.287 -0.635 0.000 0.930 113 K CB -0.558 31.493 32.500 -0.748 0.000 0.716 113 K HN 0.490 nan 8.250 nan 0.000 0.444 114 G N -0.169 108.405 108.800 -0.377 0.000 2.448 114 G HA2 -0.184 3.732 3.960 -0.073 0.000 0.218 114 G HA3 -0.184 3.732 3.960 -0.073 0.000 0.218 114 G C 0.911 175.659 174.900 -0.253 0.000 1.135 114 G CA 0.460 45.351 45.100 -0.349 0.000 0.784 114 G HN 0.221 nan 8.290 nan 0.000 0.543 115 Y N -0.843 119.461 120.300 0.007 0.000 2.510 115 Y HA 0.162 4.668 4.550 -0.073 0.000 0.273 115 Y C 2.291 178.212 175.900 0.036 0.000 1.119 115 Y CA -0.251 57.868 58.100 0.030 0.000 1.286 115 Y CB -0.751 37.730 38.460 0.035 0.000 1.061 115 Y HN 0.375 nan 8.280 nan 0.000 0.542 116 H N 0.593 119.723 119.070 0.100 0.000 2.321 116 H HA -0.232 4.280 4.556 -0.073 0.000 0.295 116 H C 2.280 177.684 175.328 0.126 0.000 1.102 116 H CA 2.103 58.250 56.048 0.166 0.000 1.266 116 H CB -0.119 29.771 29.762 0.214 0.000 1.363 116 H HN 0.239 nan 8.280 nan 0.000 0.492 117 A N 0.433 123.332 122.820 0.132 0.000 1.883 117 A HA -0.202 4.074 4.320 -0.073 0.000 0.217 117 A C 2.344 179.925 177.584 -0.005 0.000 1.186 117 A CA 2.032 54.102 52.037 0.055 0.000 0.624 117 A CB -0.483 18.560 19.000 0.072 0.000 0.822 117 A HN 0.453 nan 8.150 nan 0.000 0.444 118 M N -0.940 118.680 119.600 0.033 0.000 2.229 118 M HA -0.014 4.422 4.480 -0.073 0.000 0.264 118 M C 2.224 178.525 176.300 0.002 0.000 1.063 118 M CA 1.216 56.533 55.300 0.028 0.000 1.114 118 M CB -1.204 31.437 32.600 0.069 0.000 1.387 118 M HN 0.471 nan 8.290 nan 0.000 0.420 119 M N -0.899 118.682 119.600 -0.031 0.000 2.117 119 M HA -0.158 4.278 4.480 -0.073 0.000 0.262 119 M C 2.200 178.432 176.300 -0.113 0.000 1.065 119 M CA 1.197 56.453 55.300 -0.073 0.000 1.114 119 M CB -0.623 31.912 32.600 -0.109 0.000 1.361 119 M HN 0.025 nan 8.290 nan 0.000 0.408 120 V N 0.818 120.608 119.914 -0.207 0.000 2.343 120 V HA -0.292 3.784 4.120 -0.073 0.000 0.247 120 V C 2.231 178.275 176.094 -0.084 0.000 1.051 120 V CA 2.106 64.299 62.300 -0.178 0.000 1.036 120 V CB -0.771 30.924 31.823 -0.213 0.000 0.654 120 V HN 0.530 nan 8.190 nan 0.000 0.451 121 D N 0.385 120.754 120.400 -0.052 0.000 2.106 121 D HA -0.203 4.393 4.640 -0.073 0.000 0.191 121 D C 2.025 178.321 176.300 -0.008 0.000 0.997 121 D CA 1.796 55.783 54.000 -0.021 0.000 0.834 121 D CB -0.028 40.768 40.800 -0.005 0.000 0.956 121 D HN 0.326 nan 8.370 nan 0.000 0.448 122 I N 1.302 121.884 120.570 0.019 0.000 2.315 122 I HA -0.134 3.992 4.170 -0.073 0.000 0.248 122 I C 2.724 178.846 176.117 0.007 0.000 1.117 122 I CA 0.784 62.130 61.300 0.076 0.000 1.404 122 I CB -1.710 36.377 38.000 0.145 0.000 1.071 122 I HN -0.015 nan 8.210 nan 0.000 0.419 123 A N 0.951 123.745 122.820 -0.043 0.000 1.902 123 A HA -0.131 4.145 4.320 -0.073 0.000 0.217 123 A C 2.564 180.049 177.584 -0.166 0.000 1.181 123 A CA 1.743 53.722 52.037 -0.097 0.000 0.623 123 A CB -0.985 17.965 19.000 -0.083 0.000 0.818 123 A HN 0.232 nan 8.150 nan 0.000 0.443 124 V N 0.162 119.994 119.914 -0.136 0.000 2.407 124 V HA -0.332 3.744 4.120 -0.073 0.000 0.248 124 V C 2.647 178.602 176.094 -0.232 0.000 1.055 124 V CA 2.257 64.460 62.300 -0.162 0.000 1.049 124 V CB -0.919 30.839 31.823 -0.109 0.000 0.662 124 V HN 0.639 nan 8.190 nan 0.000 0.455 125 Q N -0.809 118.849 119.800 -0.237 0.000 2.084 125 Q HA -0.195 4.101 4.340 -0.073 0.000 0.202 125 Q C 2.350 177.879 176.000 -0.786 0.000 0.978 125 Q CA 1.497 57.070 55.803 -0.384 0.000 0.844 125 Q CB -0.314 28.298 28.738 -0.210 0.000 0.898 125 Q HN 0.491 nan 8.270 nan 0.000 0.426 126 L N 0.717 121.432 121.223 -0.848 0.000 1.994 126 L HA -0.143 4.153 4.340 -0.073 0.000 0.208 126 L C 2.193 178.556 176.870 -0.846 0.000 1.071 126 L CA 1.616 55.830 54.840 -1.043 0.000 0.745 126 L CB -0.809 40.840 42.059 -0.683 0.000 0.892 126 L HN 0.087 nan 8.230 nan 0.000 0.431 127 V N 0.578 120.187 119.914 -0.508 0.000 2.343 127 V HA -0.275 3.801 4.120 -0.073 0.000 0.247 127 V C 2.784 178.823 176.094 -0.093 0.000 1.051 127 V CA 1.604 63.777 62.300 -0.211 0.000 1.036 127 V CB -0.614 31.117 31.823 -0.153 0.000 0.654 127 V HN 0.529 nan 8.190 nan 0.000 0.451 128 Q N 0.045 119.719 119.800 -0.209 0.000 2.124 128 Q HA -0.266 4.030 4.340 -0.073 0.000 0.202 128 Q C 2.332 178.264 176.000 -0.113 0.000 0.977 128 Q CA 1.643 57.363 55.803 -0.139 0.000 0.850 128 Q CB -0.291 28.348 28.738 -0.165 0.000 0.901 128 Q HN 0.642 nan 8.270 nan 0.000 0.429 129 K N 0.205 120.462 120.400 -0.239 0.000 2.009 129 K HA -0.188 4.088 4.320 -0.073 0.000 0.210 129 K C 1.754 178.418 176.600 0.106 0.000 1.049 129 K CA 1.505 57.709 56.287 -0.139 0.000 0.929 129 K CB -0.061 32.280 32.500 -0.265 0.000 0.714 129 K HN 0.170 nan 8.250 nan 0.000 0.440 130 W N 1.834 123.043 121.300 -0.152 0.000 2.402 130 W HA -0.052 4.565 4.660 -0.072 0.000 0.286 130 W C 1.979 178.498 176.519 -0.001 0.000 1.221 130 W CA 0.387 57.612 57.345 -0.200 0.000 1.257 130 W CB -0.591 28.530 29.460 -0.564 0.000 1.120 130 W HN 0.212 nan 8.180 nan 0.000 0.551 131 E N 0.085 120.523 120.200 0.396 0.000 2.204 131 E HA -0.152 4.154 4.350 -0.073 0.000 0.195 131 E C 1.803 178.482 176.600 0.132 0.000 0.990 131 E CA 1.045 57.624 56.400 0.298 0.000 0.821 131 E CB -0.292 29.492 29.700 0.141 0.000 0.750 131 E HN 0.380 nan 8.360 nan 0.000 0.477 132 R N 0.060 120.609 120.500 0.081 0.000 2.317 132 R HA 0.200 4.496 4.340 -0.073 0.000 0.208 132 R C 0.674 176.980 176.300 0.010 0.000 0.914 132 R CA -0.173 55.942 56.100 0.025 0.000 1.060 132 R CB 0.214 30.511 30.300 -0.005 0.000 1.015 132 R HN 0.029 nan 8.270 nan 0.000 0.498 133 L N 1.883 123.113 121.223 0.013 0.000 2.456 133 L HA 0.047 4.343 4.340 -0.073 0.000 0.272 133 L C 0.464 177.311 176.870 -0.039 0.000 1.189 133 L CA -0.099 54.719 54.840 -0.037 0.000 0.846 133 L CB 0.257 42.261 42.059 -0.092 0.000 1.111 133 L HN 0.164 nan 8.230 nan 0.000 0.475 134 N N 1.123 119.793 118.700 -0.051 0.000 2.408 134 N HA 0.136 4.832 4.740 -0.073 0.000 0.260 134 N C 0.855 176.331 175.510 -0.056 0.000 1.242 134 N CA 0.205 53.229 53.050 -0.043 0.000 0.959 134 N CB 1.009 39.473 38.487 -0.038 0.000 1.201 134 N HN 0.718 nan 8.380 nan 0.000 0.511 135 A N 0.606 123.400 122.820 -0.044 0.000 1.927 135 A HA -0.227 4.050 4.320 -0.073 0.000 0.220 135 A C 1.597 179.145 177.584 -0.060 0.000 1.185 135 A CA 2.544 54.552 52.037 -0.049 0.000 0.639 135 A CB -1.483 17.497 19.000 -0.033 0.000 0.820 135 A HN 0.844 nan 8.150 nan 0.000 0.451 136 D N -0.083 120.287 120.400 -0.050 0.000 2.346 136 D HA 0.375 4.971 4.640 -0.073 0.000 0.248 136 D C 0.318 176.584 176.300 -0.057 0.000 1.173 136 D CA 0.671 54.646 54.000 -0.043 0.000 0.878 136 D CB -0.354 40.431 40.800 -0.026 0.000 0.919 136 D HN 0.767 nan 8.370 nan 0.000 0.513 137 E N -0.434 119.705 120.200 -0.101 0.000 2.312 137 E HA 0.501 4.807 4.350 -0.073 0.000 0.267 137 E C -0.207 176.271 176.600 -0.203 0.000 0.894 137 E CA -0.872 55.432 56.400 -0.160 0.000 0.773 137 E CB 1.949 31.541 29.700 -0.180 0.000 1.241 137 E HN 0.643 nan 8.360 nan 0.000 0.432 138 H N 0.225 119.156 119.070 -0.233 0.000 2.824 138 H HA 0.614 5.128 4.556 -0.069 0.000 0.345 138 H C -0.794 174.344 175.328 -0.316 0.000 1.252 138 H CA -1.054 54.794 56.048 -0.333 0.000 1.246 138 H CB 0.969 30.546 29.762 -0.308 0.000 1.908 138 H HN 0.333 nan 8.280 nan 0.000 0.601 139 I N 0.876 121.293 120.570 -0.255 0.000 2.441 139 I HA 0.129 4.255 4.170 -0.073 0.000 0.295 139 I C -0.205 175.819 176.117 -0.155 0.000 0.994 139 I CA -0.529 60.543 61.300 -0.380 0.000 1.144 139 I CB 1.974 39.467 38.000 -0.846 0.000 1.314 139 I HN 0.493 nan 8.210 nan 0.000 0.445 140 E N 4.958 125.104 120.200 -0.089 0.000 2.001 140 E HA 0.150 4.456 4.350 -0.073 0.000 0.279 140 E C 0.569 177.129 176.600 -0.068 0.000 1.045 140 E CA -0.268 56.098 56.400 -0.055 0.000 0.833 140 E CB 1.447 31.149 29.700 0.004 0.000 1.077 140 E HN 0.441 nan 8.360 nan 0.000 0.397 141 V N 5.499 125.294 119.914 -0.200 0.000 2.244 141 V HA -0.156 3.920 4.120 -0.073 0.000 0.244 141 V C -0.936 175.174 176.094 0.027 0.000 1.042 141 V CA 1.564 63.784 62.300 -0.133 0.000 1.006 141 V CB -1.033 30.546 31.823 -0.406 0.000 0.641 141 V HN 0.589 nan 8.190 nan 0.000 0.446 142 P HA -0.128 nan 4.420 nan 0.000 0.218 142 P C 1.342 178.670 177.300 0.046 0.000 1.149 142 P CA 1.320 64.430 63.100 0.018 0.000 0.817 142 P CB 0.068 31.746 31.700 -0.035 0.000 0.785 143 E N -0.102 120.121 120.200 0.039 0.000 2.051 143 E HA -0.161 4.145 4.350 -0.073 0.000 0.192 143 E C 1.843 178.497 176.600 0.090 0.000 0.991 143 E CA 1.312 57.743 56.400 0.051 0.000 0.799 143 E CB -0.784 28.939 29.700 0.038 0.000 0.748 143 E HN 0.208 nan 8.360 nan 0.000 0.449 144 D N -0.718 119.782 120.400 0.167 0.000 2.183 144 D HA -0.063 4.534 4.640 -0.073 0.000 0.203 144 D C 1.698 178.145 176.300 0.245 0.000 0.969 144 D CA 0.701 54.872 54.000 0.286 0.000 0.842 144 D CB 0.015 41.108 40.800 0.487 0.000 0.957 144 D HN 0.113 nan 8.370 nan 0.000 0.484 145 M N 0.206 119.926 119.600 0.199 0.000 2.229 145 M HA -0.071 4.365 4.480 -0.073 0.000 0.264 145 M C 2.033 178.416 176.300 0.138 0.000 1.063 145 M CA 1.008 56.408 55.300 0.167 0.000 1.114 145 M CB -1.181 31.509 32.600 0.150 0.000 1.387 145 M HN -0.080 nan 8.290 nan 0.000 0.420 146 T N 0.291 114.912 114.554 0.111 0.000 2.777 146 T HA -0.065 4.241 4.350 -0.073 0.000 0.266 146 T C 2.007 176.734 174.700 0.045 0.000 1.040 146 T CA 1.018 63.188 62.100 0.116 0.000 1.141 146 T CB -0.081 68.854 68.868 0.112 0.000 0.868 146 T HN 0.363 nan 8.240 nan 0.000 0.444 147 R N 0.444 120.903 120.500 -0.067 0.000 2.096 147 R HA -0.079 4.217 4.340 -0.073 0.000 0.240 147 R C 2.450 178.584 176.300 -0.277 0.000 1.139 147 R CA 1.378 57.279 56.100 -0.331 0.000 0.952 147 R CB -0.695 29.149 30.300 -0.760 0.000 0.854 147 R HN 0.296 nan 8.270 nan 0.000 0.436 148 L N 0.806 122.021 121.223 -0.013 0.000 1.994 148 L HA -0.195 4.101 4.340 -0.073 0.000 0.208 148 L C 2.484 179.449 176.870 0.158 0.000 1.071 148 L CA 2.424 57.380 54.840 0.192 0.000 0.745 148 L CB -0.665 41.543 42.059 0.247 0.000 0.892 148 L HN 0.309 nan 8.230 nan 0.000 0.431 149 T N -2.609 112.044 114.554 0.165 0.000 2.857 149 T HA -0.127 4.179 4.350 -0.073 0.000 0.266 149 T C 2.003 176.843 174.700 0.234 0.000 1.048 149 T CA 1.370 63.603 62.100 0.222 0.000 1.139 149 T CB -0.816 68.198 68.868 0.243 0.000 0.874 149 T HN 0.372 nan 8.240 nan 0.000 0.455 150 L N 1.005 122.327 121.223 0.165 0.000 2.012 150 L HA -0.098 4.198 4.340 -0.073 0.000 0.210 150 L C 2.633 179.646 176.870 0.238 0.000 1.073 150 L CA 1.823 56.720 54.840 0.094 0.000 0.748 150 L CB -0.585 41.389 42.059 -0.141 0.000 0.891 150 L HN 0.205 nan 8.230 nan 0.000 0.431 151 D N -1.055 119.462 120.400 0.194 0.000 2.144 151 D HA -0.136 4.460 4.640 -0.073 0.000 0.200 151 D C 2.182 178.596 176.300 0.191 0.000 0.978 151 D CA 1.370 55.514 54.000 0.240 0.000 0.833 151 D CB -0.147 40.735 40.800 0.137 0.000 0.961 151 D HN 0.202 nan 8.370 nan 0.000 0.470 152 T N 0.563 115.238 114.554 0.202 0.000 2.708 152 T HA -0.088 4.218 4.350 -0.073 0.000 0.266 152 T C 2.135 177.004 174.700 0.283 0.000 1.037 152 T CA 0.705 62.936 62.100 0.218 0.000 1.146 152 T CB -0.235 68.771 68.868 0.230 0.000 0.865 152 T HN 0.160 nan 8.240 nan 0.000 0.435 153 I N 1.139 121.896 120.570 0.313 0.000 2.315 153 I HA -0.072 4.054 4.170 -0.073 0.000 0.248 153 I C 2.890 179.150 176.117 0.238 0.000 1.117 153 I CA 1.111 62.562 61.300 0.252 0.000 1.404 153 I CB -0.743 37.397 38.000 0.234 0.000 1.071 153 I HN 0.307 nan 8.210 nan 0.000 0.419 154 G N 0.994 109.945 108.800 0.251 0.000 2.446 154 G HA2 -0.215 3.701 3.960 -0.073 0.000 0.217 154 G HA3 -0.215 3.701 3.960 -0.073 0.000 0.217 154 G C 1.729 176.401 174.900 -0.379 0.000 1.168 154 G CA 0.482 45.509 45.100 -0.121 0.000 0.771 154 G HN 0.256 nan 8.290 nan 0.000 0.551 155 L N -0.123 121.000 121.223 -0.166 0.000 2.044 155 L HA -0.060 4.236 4.340 -0.073 0.000 0.205 155 L C 2.912 179.760 176.870 -0.037 0.000 1.075 155 L CA 1.037 55.788 54.840 -0.148 0.000 0.747 155 L CB -0.232 41.792 42.059 -0.057 0.000 0.903 155 L HN 0.287 nan 8.230 nan 0.000 0.435 156 C N -0.641 118.700 119.300 0.068 0.000 2.446 156 C HA -0.002 4.414 4.460 -0.073 0.000 0.279 156 C C 2.682 177.686 174.990 0.022 0.000 1.366 156 C CA 0.557 59.632 59.018 0.095 0.000 1.763 156 C CB -1.340 26.503 27.740 0.173 0.000 1.929 156 C HN 0.701 nan 8.230 nan 0.000 0.509 157 G N 0.473 109.320 108.800 0.078 0.000 2.395 157 G HA2 0.039 3.955 3.960 -0.073 0.000 0.214 157 G HA3 0.039 3.955 3.960 -0.073 0.000 0.214 157 G C 0.820 175.954 174.900 0.391 0.000 1.177 157 G CA 1.159 46.399 45.100 0.234 0.000 0.794 157 G HN 0.606 nan 8.290 nan 0.000 0.532 158 F N -2.040 117.911 119.950 0.003 0.000 2.875 158 F HA 0.428 4.910 4.527 -0.074 0.000 0.334 158 F C 0.014 175.800 175.800 -0.023 0.000 1.228 158 F CA -1.435 56.553 58.000 -0.019 0.000 1.094 158 F CB -1.335 37.636 39.000 -0.049 0.000 1.239 158 F HN 0.170 nan 8.300 nan 0.000 0.509 159 N N 1.079 119.664 118.700 -0.192 0.000 2.740 159 N HA -0.304 4.392 4.740 -0.073 0.000 0.248 159 N C -1.133 174.192 175.510 -0.309 0.000 1.062 159 N CA 0.387 53.321 53.050 -0.194 0.000 0.704 159 N CB -0.771 37.667 38.487 -0.081 0.000 0.968 159 N HN 0.670 nan 8.380 nan 0.000 0.547 160 Y N 0.533 120.363 120.300 -0.783 0.000 2.393 160 Y HA 0.488 4.994 4.550 -0.074 0.000 0.341 160 Y C -0.193 175.207 175.900 -0.833 0.000 0.988 160 Y CA -0.787 56.786 58.100 -0.879 0.000 1.078 160 Y CB 1.024 38.616 38.460 -1.447 0.000 1.203 160 Y HN -0.024 nan 8.280 nan 0.000 0.453 161 R N 5.716 125.531 120.500 -1.141 0.000 2.246 161 R HA 0.220 4.516 4.340 -0.073 0.000 0.332 161 R C -0.295 175.577 176.300 -0.713 0.000 0.974 161 R CA -0.351 55.322 56.100 -0.711 0.000 0.837 161 R CB 0.452 30.481 30.300 -0.451 0.000 1.145 161 R HN 0.739 nan 8.270 nan 0.000 0.467 162 F N 1.154 120.951 119.950 -0.254 0.000 2.558 162 F HA -0.011 4.472 4.527 -0.072 0.000 0.298 162 F C 0.791 176.585 175.800 -0.010 0.000 1.119 162 F CA 0.029 57.953 58.000 -0.127 0.000 1.451 162 F CB -0.032 38.914 39.000 -0.090 0.000 1.091 162 F HN 0.518 nan 8.300 nan 0.000 0.563 163 N N 0.149 118.931 118.700 0.137 0.000 2.725 163 N HA -0.205 4.491 4.740 -0.073 0.000 0.251 163 N C 1.086 176.747 175.510 0.252 0.000 1.031 163 N CA 0.851 54.030 53.050 0.215 0.000 0.720 163 N CB -1.398 37.129 38.487 0.067 0.000 0.930 163 N HN 0.154 nan 8.380 nan 0.000 0.543 164 S N -0.967 114.782 115.700 0.081 0.000 2.419 164 S HA -0.022 4.404 4.470 -0.073 0.000 0.233 164 S C 1.238 175.738 174.600 -0.167 0.000 1.016 164 S CA 0.648 58.788 58.200 -0.100 0.000 0.974 164 S CB -0.078 62.936 63.200 -0.310 0.000 0.786 164 S HN 0.432 nan 8.310 nan 0.000 0.492 165 F N -0.345 119.660 119.950 0.092 0.000 2.811 165 F HA 0.221 4.703 4.527 -0.074 0.000 0.301 165 F C 0.805 176.473 175.800 -0.221 0.000 1.151 165 F CA -0.143 57.814 58.000 -0.071 0.000 1.412 165 F CB -0.425 38.482 39.000 -0.155 0.000 1.113 165 F HN 0.219 nan 8.300 nan 0.000 0.579 166 Y N -0.333 120.057 120.300 0.149 0.000 2.485 166 Y HA 0.308 4.814 4.550 -0.073 0.000 0.260 166 Y C 0.480 176.421 175.900 0.068 0.000 1.173 166 Y CA -0.250 57.909 58.100 0.098 0.000 1.252 166 Y CB 0.095 38.598 38.460 0.072 0.000 1.123 166 Y HN -0.219 nan 8.280 nan 0.000 0.524 167 R N -0.612 119.978 120.500 0.151 0.000 2.725 167 R HA 0.246 4.542 4.340 -0.073 0.000 0.277 167 R C -0.241 176.097 176.300 0.062 0.000 0.987 167 R CA -0.608 55.555 56.100 0.105 0.000 0.901 167 R CB 1.646 32.007 30.300 0.101 0.000 1.207 167 R HN 0.049 nan 8.270 nan 0.000 0.463 168 D N 0.854 121.283 120.400 0.048 0.000 2.201 168 D HA -0.048 4.548 4.640 -0.073 0.000 0.209 168 D C -0.171 176.143 176.300 0.025 0.000 0.961 168 D CA 1.226 55.245 54.000 0.031 0.000 0.861 168 D CB 0.516 41.331 40.800 0.025 0.000 0.997 168 D HN 0.277 nan 8.370 nan 0.000 0.486 169 Q N 1.325 121.143 119.800 0.029 0.000 2.278 169 Q HA 0.307 4.603 4.340 -0.073 0.000 0.257 169 Q C -2.379 173.643 176.000 0.037 0.000 0.928 169 Q CA -1.641 54.176 55.803 0.024 0.000 0.932 169 Q CB 1.584 30.333 28.738 0.019 0.000 1.221 169 Q HN -0.023 nan 8.270 nan 0.000 0.434 170 P HA -0.068 nan 4.420 nan 0.000 0.270 170 P C -0.529 176.839 177.300 0.114 0.000 1.223 170 P CA -0.281 62.851 63.100 0.053 0.000 0.785 170 P CB 0.432 32.138 31.700 0.010 0.000 0.923 171 H N 3.807 122.923 119.070 0.077 0.000 3.152 171 H HA -0.073 4.439 4.556 -0.074 0.000 0.319 171 H C -1.351 174.057 175.328 0.133 0.000 0.994 171 H CA -0.499 55.644 56.048 0.159 0.000 1.370 171 H CB 0.274 30.228 29.762 0.320 0.000 1.322 171 H HN 0.241 nan 8.280 nan 0.000 0.590 172 P HA -0.171 nan 4.420 nan 0.000 0.219 172 P C 1.543 178.978 177.300 0.226 0.000 1.146 172 P CA 0.969 64.126 63.100 0.095 0.000 0.808 172 P CB -0.232 31.465 31.700 -0.005 0.000 0.779 173 F N 0.631 120.825 119.950 0.407 0.000 2.102 173 F HA -0.148 4.335 4.527 -0.073 0.000 0.298 173 F C 2.096 177.903 175.800 0.011 0.000 1.105 173 F CA 1.408 59.542 58.000 0.225 0.000 1.239 173 F CB -0.775 38.410 39.000 0.308 0.000 0.991 173 F HN -0.269 nan 8.300 nan 0.000 0.474 174 I N -0.306 120.379 120.570 0.192 0.000 2.163 174 I HA -0.332 3.794 4.170 -0.073 0.000 0.243 174 I C 2.259 178.297 176.117 -0.131 0.000 1.085 174 I CA 1.809 63.048 61.300 -0.102 0.000 1.347 174 I CB -0.977 36.907 38.000 -0.193 0.000 1.044 174 I HN 0.155 nan 8.210 nan 0.000 0.408 175 T N -0.001 114.521 114.554 -0.053 0.000 2.720 175 T HA -0.161 4.145 4.350 -0.073 0.000 0.268 175 T C 2.142 176.766 174.700 -0.125 0.000 1.037 175 T CA 1.826 63.886 62.100 -0.068 0.000 1.144 175 T CB -0.154 68.697 68.868 -0.028 0.000 0.864 175 T HN 0.280 nan 8.240 nan 0.000 0.444 176 S N 0.867 116.461 115.700 -0.175 0.000 2.368 176 S HA 0.006 4.432 4.470 -0.073 0.000 0.224 176 S C 2.019 176.401 174.600 -0.364 0.000 1.029 176 S CA 1.052 59.101 58.200 -0.251 0.000 0.988 176 S CB -0.348 62.684 63.200 -0.279 0.000 0.838 176 S HN 0.449 nan 8.310 nan 0.000 0.462 177 M N 1.202 120.511 119.600 -0.485 0.000 2.086 177 M HA -0.111 4.325 4.480 -0.073 0.000 0.261 177 M C 1.914 178.043 176.300 -0.285 0.000 1.067 177 M CA 1.546 56.558 55.300 -0.479 0.000 1.116 177 M CB -0.299 32.009 32.600 -0.485 0.000 1.348 177 M HN 0.154 nan 8.290 nan 0.000 0.407 178 V N 0.410 120.216 119.914 -0.181 0.000 2.295 178 V HA -0.283 3.793 4.120 -0.073 0.000 0.246 178 V C 2.441 178.494 176.094 -0.069 0.000 1.049 178 V CA 2.250 64.508 62.300 -0.071 0.000 1.024 178 V CB -0.911 30.890 31.823 -0.037 0.000 0.648 178 V HN 0.541 nan 8.190 nan 0.000 0.447 179 R N 0.089 120.532 120.500 -0.094 0.000 2.091 179 R HA -0.182 4.114 4.340 -0.073 0.000 0.238 179 R C 2.292 178.561 176.300 -0.052 0.000 1.136 179 R CA 1.720 57.782 56.100 -0.064 0.000 0.959 179 R CB -0.496 29.766 30.300 -0.064 0.000 0.856 179 R HN 0.507 nan 8.270 nan 0.000 0.437 180 A N 0.615 123.336 122.820 -0.165 0.000 1.902 180 A HA -0.141 4.135 4.320 -0.073 0.000 0.217 180 A C 2.156 179.683 177.584 -0.096 0.000 1.181 180 A CA 1.177 53.091 52.037 -0.206 0.000 0.623 180 A CB -0.507 18.007 19.000 -0.809 0.000 0.818 180 A HN 0.365 nan 8.150 nan 0.000 0.443 181 L N -0.889 120.263 121.223 -0.118 0.000 2.056 181 L HA -0.178 4.118 4.340 -0.073 0.000 0.207 181 L C 2.388 179.337 176.870 0.132 0.000 1.078 181 L CA 1.750 56.678 54.840 0.147 0.000 0.749 181 L CB -0.419 41.734 42.059 0.157 0.000 0.901 181 L HN 0.467 nan 8.230 nan 0.000 0.433 182 D N -0.220 120.212 120.400 0.054 0.000 2.104 182 D HA -0.273 4.323 4.640 -0.073 0.000 0.194 182 D C 2.025 178.321 176.300 -0.007 0.000 0.994 182 D CA 1.284 55.299 54.000 0.026 0.000 0.830 182 D CB 0.182 40.984 40.800 0.003 0.000 0.959 182 D HN 0.147 nan 8.370 nan 0.000 0.452 183 E N 0.107 120.294 120.200 -0.022 0.000 2.051 183 E HA -0.098 4.208 4.350 -0.073 0.000 0.192 183 E C 1.857 178.307 176.600 -0.249 0.000 0.991 183 E CA 1.669 57.977 56.400 -0.153 0.000 0.799 183 E CB -0.692 28.899 29.700 -0.181 0.000 0.748 183 E HN 0.279 nan 8.360 nan 0.000 0.449 184 A N 0.308 123.082 122.820 -0.078 0.000 1.930 184 A HA -0.136 4.140 4.320 -0.073 0.000 0.217 184 A C 2.176 179.760 177.584 0.000 0.000 1.175 184 A CA 1.805 53.818 52.037 -0.039 0.000 0.627 184 A CB -0.446 18.790 19.000 0.393 0.000 0.815 184 A HN 0.283 nan 8.150 nan 0.000 0.443 185 M N 0.177 119.818 119.600 0.069 0.000 2.175 185 M HA -0.076 4.360 4.480 -0.073 0.000 0.264 185 M C 1.528 177.828 176.300 -0.000 0.000 1.063 185 M CA 1.049 56.393 55.300 0.073 0.000 1.119 185 M CB -1.563 31.090 32.600 0.088 0.000 1.377 185 M HN 0.381 nan 8.290 nan 0.000 0.415 186 N N 0.898 119.561 118.700 -0.062 0.000 2.223 186 N HA -0.134 4.562 4.740 -0.073 0.000 0.185 186 N C 1.525 176.950 175.510 -0.141 0.000 1.016 186 N CA 1.063 54.060 53.050 -0.089 0.000 0.863 186 N CB -0.263 38.163 38.487 -0.102 0.000 0.983 186 N HN 0.424 nan 8.380 nan 0.000 0.429 187 K N 0.037 120.271 120.400 -0.277 0.000 2.209 187 K HA -0.054 4.222 4.320 -0.073 0.000 0.204 187 K C 0.678 177.178 176.600 -0.167 0.000 1.048 187 K CA 0.076 56.109 56.287 -0.425 0.000 0.940 187 K CB 0.017 31.874 32.500 -1.072 0.000 0.729 187 K HN 0.017 nan 8.250 nan 0.000 0.451 202 K N 1.891 122.303 120.400 0.020 0.000 2.103 202 K HA -0.050 4.226 4.320 -0.073 0.000 0.207 202 K C 2.043 178.713 176.600 0.117 0.000 1.048 202 K CA 1.110 57.443 56.287 0.077 0.000 0.930 202 K CB 0.070 32.595 32.500 0.040 0.000 0.716 202 K HN 0.148 nan 8.250 nan 0.000 0.444 203 R N 1.314 121.854 120.500 0.066 0.000 2.075 203 R HA -0.186 4.110 4.340 -0.073 0.000 0.232 203 R C 2.328 178.662 176.300 0.056 0.000 1.126 203 R CA 1.679 57.810 56.100 0.052 0.000 0.963 203 R CB -0.034 30.283 30.300 0.028 0.000 0.858 203 R HN 0.084 nan 8.270 nan 0.000 0.435 204 Q N -0.038 119.798 119.800 0.061 0.000 2.119 204 Q HA -0.147 4.149 4.340 -0.073 0.000 0.201 204 Q C 1.726 177.778 176.000 0.088 0.000 0.972 204 Q CA 1.537 57.370 55.803 0.050 0.000 0.847 204 Q CB -0.511 28.249 28.738 0.036 0.000 0.903 204 Q HN 0.329 nan 8.270 nan 0.000 0.433 205 F N 0.763 120.686 119.950 -0.046 0.000 2.091 205 F HA -0.244 4.240 4.527 -0.073 0.000 0.299 205 F C 2.007 177.789 175.800 -0.030 0.000 1.103 205 F CA 1.821 59.793 58.000 -0.047 0.000 1.228 205 F CB -0.307 38.678 39.000 -0.025 0.000 0.984 205 F HN 0.172 nan 8.300 nan 0.000 0.477 206 Q N 0.106 119.927 119.800 0.036 0.000 2.167 206 Q HA -0.218 4.078 4.340 -0.073 0.000 0.202 206 Q C 2.264 178.216 176.000 -0.081 0.000 0.970 206 Q CA 1.676 57.447 55.803 -0.054 0.000 0.855 206 Q CB -0.659 28.093 28.738 0.022 0.000 0.911 206 Q HN 0.655 nan 8.270 nan 0.000 0.438 207 E N 0.464 120.634 120.200 -0.050 0.000 2.107 207 E HA -0.166 4.141 4.350 -0.073 0.000 0.191 207 E C 0.933 177.476 176.600 -0.095 0.000 0.982 207 E CA 0.912 57.281 56.400 -0.053 0.000 0.809 207 E CB 0.259 29.942 29.700 -0.028 0.000 0.756 207 E HN 0.209 nan 8.360 nan 0.000 0.459 208 D N 0.727 121.046 120.400 -0.135 0.000 2.123 208 D HA -0.106 4.490 4.640 -0.073 0.000 0.200 208 D C 2.138 178.274 176.300 -0.272 0.000 0.976 208 D CA 0.802 54.680 54.000 -0.203 0.000 0.831 208 D CB -0.209 40.458 40.800 -0.221 0.000 0.974 208 D HN 0.292 nan 8.370 nan 0.000 0.469 209 I N 1.163 121.537 120.570 -0.327 0.000 2.145 209 I HA -0.320 3.806 4.170 -0.073 0.000 0.244 209 I C 2.491 178.526 176.117 -0.137 0.000 1.075 209 I CA 1.302 62.449 61.300 -0.254 0.000 1.332 209 I CB -0.239 37.599 38.000 -0.271 0.000 1.033 209 I HN -0.010 nan 8.210 nan 0.000 0.410 210 K N 0.911 121.245 120.400 -0.109 0.000 2.057 210 K HA -0.142 4.134 4.320 -0.073 0.000 0.206 210 K C 2.114 178.688 176.600 -0.044 0.000 1.050 210 K CA 1.275 57.526 56.287 -0.060 0.000 0.935 210 K CB 0.044 32.517 32.500 -0.044 0.000 0.715 210 K HN 0.111 nan 8.250 nan 0.000 0.439 211 V N 1.652 121.528 119.914 -0.062 0.000 2.343 211 V HA -0.292 3.784 4.120 -0.073 0.000 0.247 211 V C 2.398 178.502 176.094 0.017 0.000 1.051 211 V CA 1.865 64.151 62.300 -0.023 0.000 1.036 211 V CB -0.334 31.457 31.823 -0.054 0.000 0.654 211 V HN 0.401 nan 8.190 nan 0.000 0.451 212 M N -0.145 119.396 119.600 -0.098 0.000 2.064 212 M HA -0.151 4.285 4.480 -0.073 0.000 0.260 212 M C 2.236 178.609 176.300 0.122 0.000 1.073 212 M CA 1.876 57.154 55.300 -0.037 0.000 1.124 212 M CB -0.711 31.744 32.600 -0.240 0.000 1.326 212 M HN 0.362 nan 8.290 nan 0.000 0.410 213 N N 0.842 119.551 118.700 0.015 0.000 2.104 213 N HA -0.170 4.526 4.740 -0.073 0.000 0.190 213 N C 1.220 176.721 175.510 -0.014 0.000 1.024 213 N CA 1.477 54.513 53.050 -0.023 0.000 0.853 213 N CB -0.741 37.713 38.487 -0.055 0.000 1.008 213 N HN 0.327 nan 8.380 nan 0.000 0.424 214 D N 0.519 120.926 120.400 0.010 0.000 2.117 214 D HA -0.100 4.496 4.640 -0.073 0.000 0.197 214 D C 2.076 178.389 176.300 0.021 0.000 0.987 214 D CA 0.396 54.403 54.000 0.011 0.000 0.829 214 D CB -0.372 40.440 40.800 0.021 0.000 0.961 214 D HN 0.136 nan 8.370 nan 0.000 0.460 215 L N 0.629 121.895 121.223 0.071 0.000 2.005 215 L HA -0.126 4.170 4.340 -0.073 0.000 0.207 215 L C 2.229 179.054 176.870 -0.075 0.000 1.072 215 L CA 1.407 56.265 54.840 0.030 0.000 0.744 215 L CB -0.583 41.540 42.059 0.107 0.000 0.895 215 L HN -0.127 nan 8.230 nan 0.000 0.433 216 V N 0.083 119.946 119.914 -0.085 0.000 2.343 216 V HA -0.269 3.807 4.120 -0.073 0.000 0.247 216 V C 2.319 178.315 176.094 -0.163 0.000 1.051 216 V CA 1.899 64.062 62.300 -0.228 0.000 1.036 216 V CB -0.886 30.786 31.823 -0.252 0.000 0.654 216 V HN 0.449 nan 8.190 nan 0.000 0.451 217 D N 0.023 120.356 120.400 -0.111 0.000 2.123 217 D HA -0.170 4.426 4.640 -0.073 0.000 0.196 217 D C 2.269 178.533 176.300 -0.060 0.000 0.992 217 D CA 1.722 55.667 54.000 -0.091 0.000 0.833 217 D CB -0.286 40.468 40.800 -0.077 0.000 0.954 217 D HN 0.347 nan 8.370 nan 0.000 0.455 218 K N 0.549 120.924 120.400 -0.042 0.000 2.009 218 K HA -0.109 4.167 4.320 -0.073 0.000 0.210 218 K C 2.383 178.975 176.600 -0.013 0.000 1.049 218 K CA 0.801 57.077 56.287 -0.019 0.000 0.929 218 K CB -0.932 31.567 32.500 -0.002 0.000 0.714 218 K HN 0.260 nan 8.250 nan 0.000 0.440 219 I N 0.343 120.900 120.570 -0.022 0.000 2.208 219 I HA -0.203 3.923 4.170 -0.073 0.000 0.245 219 I C 2.405 178.529 176.117 0.013 0.000 1.097 219 I CA 1.700 63.013 61.300 0.021 0.000 1.363 219 I CB -0.278 37.771 38.000 0.082 0.000 1.051 219 I HN 0.236 nan 8.210 nan 0.000 0.413 220 I N 0.505 121.057 120.570 -0.031 0.000 2.179 220 I HA -0.313 3.813 4.170 -0.073 0.000 0.242 220 I C 2.799 178.906 176.117 -0.017 0.000 1.088 220 I CA 1.420 62.702 61.300 -0.030 0.000 1.357 220 I CB -0.571 37.390 38.000 -0.065 0.000 1.051 220 I HN 0.193 nan 8.210 nan 0.000 0.409 221 A N 0.731 123.538 122.820 -0.021 0.000 1.883 221 A HA -0.267 4.009 4.320 -0.073 0.000 0.217 221 A C 1.971 179.554 177.584 -0.003 0.000 1.186 221 A CA 2.254 54.284 52.037 -0.013 0.000 0.624 221 A CB -0.729 18.263 19.000 -0.014 0.000 0.822 221 A HN 0.377 nan 8.150 nan 0.000 0.444 222 D N -0.797 119.606 120.400 0.004 0.000 2.116 222 D HA -0.180 4.416 4.640 -0.073 0.000 0.193 222 D C 2.083 178.389 176.300 0.010 0.000 0.998 222 D CA 1.741 55.748 54.000 0.011 0.000 0.836 222 D CB -0.314 40.500 40.800 0.023 0.000 0.951 222 D HN 0.407 nan 8.370 nan 0.000 0.449 223 R N 1.258 121.766 120.500 0.013 0.000 2.092 223 R HA -0.024 4.272 4.340 -0.073 0.000 0.231 223 R C 1.965 178.267 176.300 0.003 0.000 1.119 223 R CA 1.228 57.335 56.100 0.011 0.000 0.970 223 R CB -0.030 30.281 30.300 0.019 0.000 0.864 223 R HN 0.059 nan 8.270 nan 0.000 0.440 224 K N -0.418 119.982 120.400 0.001 0.000 2.097 224 K HA -0.060 4.216 4.320 -0.073 0.000 0.206 224 K C 2.028 178.627 176.600 -0.002 0.000 1.049 224 K CA 1.339 57.625 56.287 -0.001 0.000 0.933 224 K CB -0.177 32.321 32.500 -0.004 0.000 0.717 224 K HN 0.253 nan 8.250 nan 0.000 0.442 225 A N 1.529 124.349 122.820 -0.001 0.000 1.858 225 A HA -0.187 4.089 4.320 -0.073 0.000 0.216 225 A C 2.238 179.821 177.584 -0.002 0.000 1.190 225 A CA 2.245 54.281 52.037 -0.001 0.000 0.617 225 A CB -0.729 18.271 19.000 -0.000 0.000 0.827 225 A HN 0.406 nan 8.150 nan 0.000 0.443 226 S N -1.516 114.183 115.700 -0.001 0.000 2.428 226 S HA 0.253 4.679 4.470 -0.073 0.000 0.230 226 S C 1.700 176.297 174.600 -0.005 0.000 1.014 226 S CA 1.400 59.598 58.200 -0.003 0.000 0.957 226 S CB -0.775 62.423 63.200 -0.003 0.000 0.784 226 S HN 2.033 nan 8.310 nan 0.000 0.499 227 G N 2.086 110.884 108.800 -0.004 0.000 2.166 227 G HA2 -0.335 3.581 3.960 -0.073 0.000 0.260 227 G HA3 -0.335 3.581 3.960 -0.073 0.000 0.260 227 G C -0.136 174.758 174.900 -0.009 0.000 0.986 227 G CA 0.439 45.535 45.100 -0.006 0.000 0.683 227 G HN 0.998 nan 8.290 nan 0.000 0.527 228 E N 0.350 120.544 120.200 -0.010 0.000 2.392 228 E HA 0.376 4.682 4.350 -0.073 0.000 0.264 228 E C -0.373 176.214 176.600 -0.020 0.000 1.024 228 E CA -0.184 56.207 56.400 -0.015 0.000 0.903 228 E CB 0.686 30.376 29.700 -0.016 0.000 0.963 228 E HN 0.232 nan 8.360 nan 0.000 0.432 229 Q N 2.370 122.154 119.800 -0.027 0.000 2.340 229 Q HA 0.270 4.566 4.340 -0.073 0.000 0.259 229 Q C -0.585 175.386 176.000 -0.049 0.000 0.964 229 Q CA -0.404 55.375 55.803 -0.040 0.000 0.900 229 Q CB 1.758 30.474 28.738 -0.036 0.000 1.228 229 Q HN 0.720 nan 8.270 nan 0.000 0.449 230 S N 0.579 116.239 115.700 -0.065 0.000 2.806 230 S HA 0.446 4.872 4.470 -0.073 0.000 0.315 230 S C -0.006 174.533 174.600 -0.102 0.000 1.127 230 S CA -0.814 57.347 58.200 -0.064 0.000 0.918 230 S CB 1.059 64.234 63.200 -0.042 0.000 1.240 230 S HN 0.363 nan 8.310 nan 0.000 0.552 231 D N 1.769 122.131 120.400 -0.064 0.000 2.352 231 D HA 0.178 4.774 4.640 -0.073 0.000 0.236 231 D C -0.321 175.990 176.300 0.019 0.000 1.148 231 D CA 0.165 54.127 54.000 -0.063 0.000 0.844 231 D CB -0.421 40.369 40.800 -0.017 0.000 0.933 231 D HN 0.615 nan 8.370 nan 0.000 0.507 232 D N -1.201 119.175 120.400 -0.040 0.000 2.385 232 D HA 0.113 4.709 4.640 -0.073 0.000 0.254 232 D C 1.444 177.738 176.300 -0.011 0.000 1.053 232 D CA -0.775 53.269 54.000 0.072 0.000 0.992 232 D CB 1.103 41.938 40.800 0.059 0.000 1.145 232 D HN -0.128 nan 8.370 nan 0.000 0.523 233 L N -0.308 120.989 121.223 0.124 0.000 2.083 233 L HA -0.143 4.153 4.340 -0.073 0.000 0.209 233 L C 2.282 179.246 176.870 0.157 0.000 1.083 233 L CA 0.732 55.676 54.840 0.174 0.000 0.752 233 L CB -0.480 41.608 42.059 0.048 0.000 0.899 233 L HN 0.385 nan 8.230 nan 0.000 0.433 234 L N -0.653 120.649 121.223 0.131 0.000 2.079 234 L HA -0.203 4.093 4.340 -0.073 0.000 0.210 234 L C 2.406 179.298 176.870 0.037 0.000 1.081 234 L CA 2.068 56.967 54.840 0.099 0.000 0.752 234 L CB -0.811 41.318 42.059 0.115 0.000 0.896 234 L HN 0.152 nan 8.230 nan 0.000 0.433 235 T N -1.295 113.234 114.554 -0.042 0.000 2.708 235 T HA -0.215 4.091 4.350 -0.073 0.000 0.266 235 T C 1.663 176.333 174.700 -0.050 0.000 1.037 235 T CA 1.932 63.977 62.100 -0.092 0.000 1.146 235 T CB -0.508 68.247 68.868 -0.189 0.000 0.865 235 T HN 0.588 nan 8.240 nan 0.000 0.435 236 H N 0.360 119.453 119.070 0.038 0.000 2.387 236 H HA 0.046 4.558 4.556 -0.073 0.000 0.299 236 H C 2.350 177.699 175.328 0.035 0.000 1.099 236 H CA 1.295 57.358 56.048 0.025 0.000 1.315 236 H CB -0.140 29.632 29.762 0.017 0.000 1.380 236 H HN 0.254 nan 8.280 nan 0.000 0.513 237 M N -0.047 119.652 119.600 0.166 0.000 2.200 237 M HA -0.090 4.346 4.480 -0.073 0.000 0.265 237 M C 1.935 178.277 176.300 0.070 0.000 1.066 237 M CA 1.064 56.435 55.300 0.118 0.000 1.127 237 M CB 0.049 32.721 32.600 0.121 0.000 1.379 237 M HN 0.243 nan 8.290 nan 0.000 0.420 238 L N 0.090 121.345 121.223 0.053 0.000 2.141 238 L HA -0.195 4.101 4.340 -0.073 0.000 0.209 238 L C 1.650 178.538 176.870 0.031 0.000 1.094 238 L CA 0.789 55.647 54.840 0.031 0.000 0.763 238 L CB -0.646 41.423 42.059 0.016 0.000 0.908 238 L HN 0.349 nan 8.230 nan 0.000 0.437 239 N N -0.111 118.615 118.700 0.042 0.000 2.373 239 N HA 0.041 4.737 4.740 -0.073 0.000 0.181 239 N C 0.797 176.333 175.510 0.043 0.000 1.082 239 N CA 0.378 53.452 53.050 0.039 0.000 0.885 239 N CB 0.129 38.643 38.487 0.045 0.000 0.977 239 N HN 0.183 nan 8.380 nan 0.000 0.462 240 G N 0.374 109.206 108.800 0.052 0.000 2.476 240 G HA2 0.387 4.303 3.960 -0.073 0.000 0.269 240 G HA3 0.387 4.303 3.960 -0.073 0.000 0.269 240 G C -0.189 174.728 174.900 0.028 0.000 1.195 240 G CA -0.168 44.957 45.100 0.043 0.000 0.843 240 G HN -0.136 nan 8.290 nan 0.000 0.545 241 K N 1.074 121.486 120.400 0.020 0.000 2.507 241 K HA 0.204 4.480 4.320 -0.073 0.000 0.251 241 K C -1.227 175.380 176.600 0.011 0.000 0.943 241 K CA -0.905 55.391 56.287 0.016 0.000 0.794 241 K CB 2.371 34.879 32.500 0.014 0.000 1.188 241 K HN 0.642 nan 8.250 nan 0.000 0.428 242 D N 4.416 124.823 120.400 0.011 0.000 2.434 242 D HA 0.025 4.621 4.640 -0.073 0.000 0.252 242 D C -1.160 175.148 176.300 0.012 0.000 1.185 242 D CA -1.463 52.542 54.000 0.009 0.000 0.886 242 D CB 1.043 41.851 40.800 0.012 0.000 1.148 242 D HN 0.136 nan 8.370 nan 0.000 0.483 243 P HA -0.179 nan 4.420 nan 0.000 0.218 243 P C 1.068 178.381 177.300 0.021 0.000 1.148 243 P CA 0.997 64.105 63.100 0.014 0.000 0.822 243 P CB 0.375 32.082 31.700 0.012 0.000 0.784 244 E N 0.326 120.542 120.200 0.027 0.000 2.005 244 E HA -0.124 4.182 4.350 -0.073 0.000 0.191 244 E C 1.931 178.549 176.600 0.031 0.000 0.987 244 E CA 2.200 58.620 56.400 0.034 0.000 0.814 244 E CB -0.442 29.286 29.700 0.046 0.000 0.772 244 E HN 0.207 nan 8.360 nan 0.000 0.453 245 T N -2.887 111.685 114.554 0.031 0.000 3.055 245 T HA 0.130 4.436 4.350 -0.073 0.000 0.265 245 T C 1.560 176.274 174.700 0.024 0.000 1.111 245 T CA 0.947 63.065 62.100 0.029 0.000 1.118 245 T CB -0.080 68.807 68.868 0.032 0.000 0.909 245 T HN 0.492 nan 8.240 nan 0.000 0.501 246 G N 1.255 110.067 108.800 0.021 0.000 2.168 246 G HA2 -0.262 3.654 3.960 -0.073 0.000 0.263 246 G HA3 -0.262 3.654 3.960 -0.073 0.000 0.263 246 G C -0.211 174.699 174.900 0.017 0.000 0.977 246 G CA 0.390 45.501 45.100 0.018 0.000 0.659 246 G HN 0.694 nan 8.290 nan 0.000 0.533 247 E N 1.411 121.623 120.200 0.019 0.000 2.277 247 E HA 0.476 4.782 4.350 -0.073 0.000 0.274 247 E C -2.138 174.473 176.600 0.019 0.000 1.022 247 E CA -1.889 54.522 56.400 0.019 0.000 0.853 247 E CB 1.797 31.511 29.700 0.022 0.000 1.086 247 E HN 0.255 nan 8.360 nan 0.000 0.397 248 P HA 0.132 nan 4.420 nan 0.000 0.278 248 P C -0.498 176.815 177.300 0.022 0.000 1.266 248 P CA -0.443 62.669 63.100 0.020 0.000 0.807 248 P CB 0.829 32.541 31.700 0.019 0.000 1.094 249 L N 1.065 122.302 121.223 0.025 0.000 2.426 249 L HA 0.142 4.438 4.340 -0.073 0.000 0.271 249 L C 1.057 177.938 176.870 0.017 0.000 1.169 249 L CA -0.202 54.653 54.840 0.025 0.000 0.836 249 L CB -0.254 41.823 42.059 0.030 0.000 1.112 249 L HN 0.464 nan 8.230 nan 0.000 0.465 250 D N -0.282 120.127 120.400 0.016 0.000 2.383 250 D HA 0.072 4.668 4.640 -0.073 0.000 0.248 250 D C 0.256 176.549 176.300 -0.012 0.000 1.170 250 D CA -0.595 53.408 54.000 0.005 0.000 0.977 250 D CB 0.740 41.546 40.800 0.009 0.000 1.120 250 D HN 0.355 nan 8.370 nan 0.000 0.481 251 D N -0.601 119.783 120.400 -0.026 0.000 2.178 251 D HA -0.169 4.427 4.640 -0.073 0.000 0.201 251 D C 1.519 177.762 176.300 -0.094 0.000 0.980 251 D CA 0.992 54.960 54.000 -0.052 0.000 0.842 251 D CB -0.146 40.623 40.800 -0.051 0.000 0.948 251 D HN 0.730 nan 8.370 nan 0.000 0.472 252 E N 0.581 120.725 120.200 -0.094 0.000 2.051 252 E HA -0.197 4.109 4.350 -0.073 0.000 0.192 252 E C 1.946 178.433 176.600 -0.188 0.000 0.991 252 E CA 0.812 57.107 56.400 -0.175 0.000 0.799 252 E CB -0.006 29.634 29.700 -0.101 0.000 0.748 252 E HN 0.137 nan 8.360 nan 0.000 0.449 253 N N 0.546 119.235 118.700 -0.019 0.000 2.166 253 N HA -0.162 4.534 4.740 -0.073 0.000 0.186 253 N C 2.105 177.617 175.510 0.003 0.000 1.019 253 N CA 1.113 54.206 53.050 0.073 0.000 0.856 253 N CB -0.106 38.430 38.487 0.082 0.000 0.993 253 N HN 0.241 nan 8.380 nan 0.000 0.426 254 I N 1.251 121.796 120.570 -0.043 0.000 2.208 254 I HA -0.285 3.841 4.170 -0.073 0.000 0.245 254 I C 2.821 178.858 176.117 -0.134 0.000 1.097 254 I CA 0.930 62.193 61.300 -0.062 0.000 1.363 254 I CB -0.357 37.615 38.000 -0.047 0.000 1.051 254 I HN 0.217 nan 8.210 nan 0.000 0.413 255 R N 0.685 121.071 120.500 -0.191 0.000 2.083 255 R HA -0.228 4.068 4.340 -0.073 0.000 0.237 255 R C 2.422 178.598 176.300 -0.207 0.000 1.137 255 R CA 1.973 57.917 56.100 -0.259 0.000 0.951 255 R CB -0.552 29.543 30.300 -0.341 0.000 0.851 255 R HN 0.246 nan 8.270 nan 0.000 0.434 256 Y N 1.478 121.715 120.300 -0.105 0.000 2.207 256 Y HA -0.192 4.314 4.550 -0.073 0.000 0.287 256 Y C 2.737 178.519 175.900 -0.197 0.000 1.156 256 Y CA 1.207 59.245 58.100 -0.104 0.000 1.182 256 Y CB -0.452 37.967 38.460 -0.067 0.000 0.979 256 Y HN 0.151 nan 8.280 nan 0.000 0.521 257 Q N -0.054 119.673 119.800 -0.122 0.000 2.084 257 Q HA -0.147 4.149 4.340 -0.073 0.000 0.202 257 Q C 2.522 177.997 176.000 -0.875 0.000 0.978 257 Q CA 1.445 56.953 55.803 -0.491 0.000 0.844 257 Q CB -0.712 27.778 28.738 -0.413 0.000 0.898 257 Q HN 0.537 nan 8.270 nan 0.000 0.426 258 I N 0.481 120.754 120.570 -0.496 0.000 2.179 258 I HA -0.280 3.846 4.170 -0.073 0.000 0.242 258 I C 2.315 178.316 176.117 -0.193 0.000 1.088 258 I CA 0.982 62.069 61.300 -0.355 0.000 1.357 258 I CB -0.322 37.418 38.000 -0.434 0.000 1.051 258 I HN 0.109 nan 8.210 nan 0.000 0.409 259 I N 0.268 120.779 120.570 -0.097 0.000 2.194 259 I HA -0.330 3.797 4.170 -0.073 0.000 0.246 259 I C 2.526 178.704 176.117 0.101 0.000 1.093 259 I CA 1.683 63.046 61.300 0.106 0.000 1.355 259 I CB -0.576 37.541 38.000 0.195 0.000 1.046 259 I HN 0.259 nan 8.210 nan 0.000 0.413 260 T N 0.739 115.269 114.554 -0.040 0.000 2.777 260 T HA -0.124 4.182 4.350 -0.073 0.000 0.266 260 T C 1.613 176.331 174.700 0.030 0.000 1.040 260 T CA 1.327 63.411 62.100 -0.027 0.000 1.141 260 T CB -0.264 68.539 68.868 -0.110 0.000 0.868 260 T HN 0.098 nan 8.240 nan 0.000 0.444 261 F N 1.333 121.316 119.950 0.054 0.000 2.126 261 F HA 0.038 4.520 4.527 -0.074 0.000 0.299 261 F C 2.135 177.974 175.800 0.064 0.000 1.096 261 F CA 0.206 58.219 58.000 0.020 0.000 1.255 261 F CB -1.348 37.677 39.000 0.042 0.000 0.997 261 F HN 0.121 nan 8.300 nan 0.000 0.479 262 L N -0.629 120.785 121.223 0.319 0.000 1.994 262 L HA -0.244 4.052 4.340 -0.073 0.000 0.208 262 L C 2.544 179.617 176.870 0.340 0.000 1.071 262 L CA 0.912 55.936 54.840 0.307 0.000 0.745 262 L CB -0.694 41.559 42.059 0.323 0.000 0.892 262 L HN 0.040 nan 8.230 nan 0.000 0.431 263 I N 0.158 120.893 120.570 0.274 0.000 2.179 263 I HA -0.266 3.860 4.170 -0.073 0.000 0.242 263 I C 2.692 178.861 176.117 0.087 0.000 1.088 263 I CA 1.829 63.288 61.300 0.265 0.000 1.357 263 I CB -1.359 36.824 38.000 0.304 0.000 1.051 263 I HN 0.225 nan 8.210 nan 0.000 0.409 264 A N -0.073 122.685 122.820 -0.104 0.000 2.067 264 A HA 0.128 4.404 4.320 -0.073 0.000 0.217 264 A C 2.342 179.825 177.584 -0.169 0.000 1.156 264 A CA 1.412 53.194 52.037 -0.425 0.000 0.683 264 A CB -0.753 17.788 19.000 -0.766 0.000 0.808 264 A HN 0.446 nan 8.150 nan 0.000 0.455 265 G N -1.230 107.575 108.800 0.009 0.000 2.727 265 G HA2 0.027 3.943 3.960 -0.073 0.000 0.203 265 G HA3 0.027 3.943 3.960 -0.073 0.000 0.203 265 G C 1.494 176.472 174.900 0.129 0.000 1.117 265 G CA 0.792 45.936 45.100 0.074 0.000 0.817 265 G HN 0.722 nan 8.290 nan 0.000 0.553 266 H N 1.025 120.155 119.070 0.101 0.000 2.357 266 H HA 0.069 4.581 4.556 -0.072 0.000 0.301 266 H C 1.789 177.181 175.328 0.107 0.000 1.082 266 H CA 1.584 57.703 56.048 0.118 0.000 1.342 266 H CB -0.339 29.486 29.762 0.106 0.000 1.389 266 H HN 0.416 nan 8.280 nan 0.000 0.511 267 E N 0.690 120.511 120.200 -0.632 0.000 2.046 267 E HA -0.099 4.207 4.350 -0.073 0.000 0.190 267 E C 2.150 178.692 176.600 -0.097 0.000 0.982 267 E CA 0.592 56.735 56.400 -0.429 0.000 0.800 267 E CB 0.031 29.486 29.700 -0.408 0.000 0.756 267 E HN 0.477 nan 8.360 nan 0.000 0.449 268 N N 0.603 119.281 118.700 -0.038 0.000 2.104 268 N HA -0.106 4.590 4.740 -0.073 0.000 0.190 268 N C 1.873 177.453 175.510 0.117 0.000 1.024 268 N CA 1.494 54.578 53.050 0.056 0.000 0.853 268 N CB -0.553 37.969 38.487 0.059 0.000 1.008 268 N HN 0.102 nan 8.380 nan 0.000 0.424 269 T N -0.209 114.426 114.554 0.136 0.000 2.812 269 T HA -0.069 4.237 4.350 -0.073 0.000 0.264 269 T C 2.049 176.853 174.700 0.173 0.000 1.042 269 T CA 1.198 63.413 62.100 0.192 0.000 1.140 269 T CB -0.294 68.715 68.868 0.235 0.000 0.870 269 T HN 0.244 nan 8.240 nan 0.000 0.445 270 S N 0.840 116.622 115.700 0.137 0.000 2.368 270 S HA -0.061 4.365 4.470 -0.073 0.000 0.225 270 S C 2.381 177.048 174.600 0.112 0.000 1.030 270 S CA 1.755 60.028 58.200 0.122 0.000 0.999 270 S CB -0.874 62.382 63.200 0.094 0.000 0.844 270 S HN 0.567 nan 8.310 nan 0.000 0.459 271 G N 1.725 110.593 108.800 0.113 0.000 2.421 271 G HA2 -0.152 3.764 3.960 -0.073 0.000 0.216 271 G HA3 -0.152 3.764 3.960 -0.073 0.000 0.216 271 G C 1.390 176.477 174.900 0.312 0.000 1.171 271 G CA 1.099 46.292 45.100 0.155 0.000 0.775 271 G HN 0.527 nan 8.290 nan 0.000 0.543 272 L N 0.541 121.944 121.223 0.300 0.000 2.012 272 L HA 0.014 4.310 4.340 -0.073 0.000 0.210 272 L C 2.672 179.722 176.870 0.300 0.000 1.073 272 L CA 1.559 56.594 54.840 0.326 0.000 0.748 272 L CB -0.640 41.567 42.059 0.246 0.000 0.891 272 L HN 0.220 nan 8.230 nan 0.000 0.431 273 L N -1.085 120.275 121.223 0.227 0.000 2.083 273 L HA -0.188 4.108 4.340 -0.073 0.000 0.209 273 L C 2.451 179.444 176.870 0.205 0.000 1.083 273 L CA 1.339 56.300 54.840 0.202 0.000 0.752 273 L CB -0.543 41.618 42.059 0.170 0.000 0.899 273 L HN 0.277 nan 8.230 nan 0.000 0.433 274 S N -0.519 115.277 115.700 0.159 0.000 2.345 274 S HA -0.112 4.314 4.470 -0.073 0.000 0.220 274 S C 1.777 176.412 174.600 0.060 0.000 1.031 274 S CA 1.156 59.422 58.200 0.110 0.000 0.996 274 S CB -0.377 62.796 63.200 -0.045 0.000 0.882 274 S HN 0.201 nan 8.310 nan 0.000 0.445 275 F N 2.164 122.171 119.950 0.095 0.000 2.134 275 F HA -0.078 4.399 4.527 -0.084 0.000 0.299 275 F C 2.592 178.519 175.800 0.213 0.000 1.097 275 F CA 0.637 58.678 58.000 0.069 0.000 1.264 275 F CB -1.019 38.112 39.000 0.218 0.000 1.001 275 F HN 0.170 nan 8.300 nan 0.000 0.479 276 A N -0.114 122.976 122.820 0.450 0.000 1.883 276 A HA -0.208 4.068 4.320 -0.073 0.000 0.217 276 A C 2.152 179.861 177.584 0.209 0.000 1.186 276 A CA 1.841 54.090 52.037 0.354 0.000 0.624 276 A CB -1.198 17.975 19.000 0.289 0.000 0.822 276 A HN 0.350 nan 8.150 nan 0.000 0.444 277 L N -1.587 119.748 121.223 0.187 0.000 2.046 277 L HA -0.135 4.162 4.340 -0.073 0.000 0.208 277 L C 2.305 179.252 176.870 0.128 0.000 1.077 277 L CA 2.421 57.337 54.840 0.127 0.000 0.747 277 L CB -0.925 41.213 42.059 0.130 0.000 0.896 277 L HN 0.543 nan 8.230 nan 0.000 0.432 278 Y N -0.413 119.801 120.300 -0.145 0.000 2.053 278 Y HA -0.350 4.154 4.550 -0.078 0.000 0.277 278 Y C 2.156 177.803 175.900 -0.422 0.000 1.159 278 Y CA 2.262 59.963 58.100 -0.665 0.000 1.125 278 Y CB -0.716 37.064 38.460 -1.133 0.000 0.969 278 Y HN 0.204 nan 8.280 nan 0.000 0.492 279 F N -0.041 119.696 119.950 -0.355 0.000 2.216 279 F HA -0.208 4.278 4.527 -0.068 0.000 0.300 279 F C 2.258 177.698 175.800 -0.599 0.000 1.085 279 F CA 1.353 58.895 58.000 -0.763 0.000 1.326 279 F CB -0.809 37.286 39.000 -1.509 0.000 1.027 279 F HN 0.103 nan 8.300 nan 0.000 0.497 280 L N -0.278 120.858 121.223 -0.144 0.000 2.056 280 L HA -0.158 4.138 4.340 -0.073 0.000 0.207 280 L C 2.542 179.405 176.870 -0.012 0.000 1.078 280 L CA 1.267 56.114 54.840 0.011 0.000 0.749 280 L CB -0.846 41.256 42.059 0.071 0.000 0.901 280 L HN 0.144 nan 8.230 nan 0.000 0.433 281 V N -3.308 116.570 119.914 -0.060 0.000 2.626 281 V HA -0.123 3.953 4.120 -0.073 0.000 0.252 281 V C 2.144 178.185 176.094 -0.087 0.000 1.067 281 V CA 1.212 63.503 62.300 -0.015 0.000 1.081 281 V CB -0.606 31.261 31.823 0.072 0.000 0.686 281 V HN 0.299 nan 8.190 nan 0.000 0.468 282 K N 1.193 121.452 120.400 -0.236 0.000 2.459 282 K HA 0.183 4.459 4.320 -0.073 0.000 0.193 282 K C 0.301 176.856 176.600 -0.075 0.000 1.030 282 K CA 0.295 56.447 56.287 -0.225 0.000 1.026 282 K CB -0.248 31.977 32.500 -0.457 0.000 0.809 282 K HN 0.602 nan 8.250 nan 0.000 0.504 283 N N 0.970 119.659 118.700 -0.018 0.000 2.752 283 N HA 0.130 4.827 4.740 -0.073 0.000 0.260 283 N C -2.432 173.128 175.510 0.083 0.000 1.562 283 N CA -1.024 52.071 53.050 0.075 0.000 0.788 283 N CB 1.757 40.370 38.487 0.210 0.000 1.192 283 N HN -0.173 nan 8.380 nan 0.000 0.503 284 P HA -0.140 nan 4.420 nan 0.000 0.219 284 P C 1.167 178.509 177.300 0.070 0.000 1.146 284 P CA 1.282 64.389 63.100 0.013 0.000 0.808 284 P CB 0.276 31.936 31.700 -0.067 0.000 0.779 285 H N -1.052 118.086 119.070 0.114 0.000 2.389 285 H HA -0.020 4.493 4.556 -0.072 0.000 0.299 285 H C 1.974 177.385 175.328 0.139 0.000 1.081 285 H CA 0.994 57.105 56.048 0.105 0.000 1.345 285 H CB -0.956 28.861 29.762 0.092 0.000 1.393 285 H HN -0.015 nan 8.280 nan 0.000 0.520 286 V N 1.131 121.243 119.914 0.331 0.000 2.379 286 V HA -0.179 3.897 4.120 -0.073 0.000 0.245 286 V C 2.778 179.090 176.094 0.364 0.000 1.044 286 V CA 1.151 63.684 62.300 0.390 0.000 1.036 286 V CB -0.711 31.395 31.823 0.472 0.000 0.664 286 V HN 0.222 nan 8.190 nan 0.000 0.453 287 L N -0.168 121.222 121.223 0.278 0.000 2.013 287 L HA -0.298 3.998 4.340 -0.073 0.000 0.212 287 L C 2.686 179.687 176.870 0.218 0.000 1.073 287 L CA 2.236 57.221 54.840 0.241 0.000 0.753 287 L CB -0.302 41.873 42.059 0.192 0.000 0.890 287 L HN 0.417 nan 8.230 nan 0.000 0.432 288 Q N -0.115 119.796 119.800 0.185 0.000 2.084 288 Q HA -0.313 3.983 4.340 -0.073 0.000 0.202 288 Q C 2.279 178.336 176.000 0.095 0.000 0.978 288 Q CA 2.127 58.014 55.803 0.139 0.000 0.844 288 Q CB -0.077 28.743 28.738 0.136 0.000 0.898 288 Q HN 0.439 nan 8.270 nan 0.000 0.426 289 K N -0.452 119.986 120.400 0.063 0.000 2.057 289 K HA -0.135 4.141 4.320 -0.073 0.000 0.207 289 K C 1.911 178.479 176.600 -0.054 0.000 1.049 289 K CA 1.155 57.369 56.287 -0.122 0.000 0.931 289 K CB -0.185 32.082 32.500 -0.388 0.000 0.714 289 K HN 0.281 nan 8.250 nan 0.000 0.440 290 A N 0.817 123.758 122.820 0.202 0.000 1.898 290 A HA -0.057 4.219 4.320 -0.073 0.000 0.216 290 A C 2.280 179.985 177.584 0.202 0.000 1.181 290 A CA 1.708 53.950 52.037 0.343 0.000 0.620 290 A CB -0.708 18.543 19.000 0.419 0.000 0.819 290 A HN 0.450 nan 8.150 nan 0.000 0.442 291 A N -0.194 122.729 122.820 0.171 0.000 1.930 291 A HA -0.127 4.149 4.320 -0.073 0.000 0.217 291 A C 1.886 179.519 177.584 0.080 0.000 1.175 291 A CA 1.541 53.661 52.037 0.138 0.000 0.627 291 A CB -0.450 18.639 19.000 0.148 0.000 0.815 291 A HN 0.633 nan 8.150 nan 0.000 0.443 292 E N -0.575 119.659 120.200 0.056 0.000 2.072 292 E HA -0.207 4.099 4.350 -0.073 0.000 0.191 292 E C 2.032 178.642 176.600 0.018 0.000 0.985 292 E CA 1.185 57.598 56.400 0.021 0.000 0.801 292 E CB -0.117 29.581 29.700 -0.004 0.000 0.750 292 E HN 0.823 nan 8.360 nan 0.000 0.452 293 E N 0.797 121.016 120.200 0.031 0.000 2.051 293 E HA -0.211 4.095 4.350 -0.073 0.000 0.192 293 E C 2.079 178.709 176.600 0.050 0.000 0.991 293 E CA 1.026 57.452 56.400 0.044 0.000 0.799 293 E CB -0.076 29.679 29.700 0.091 0.000 0.748 293 E HN 0.209 nan 8.360 nan 0.000 0.449 294 A N 1.325 124.186 122.820 0.068 0.000 1.883 294 A HA -0.178 4.098 4.320 -0.073 0.000 0.217 294 A C 2.439 180.031 177.584 0.013 0.000 1.186 294 A CA 2.131 54.200 52.037 0.054 0.000 0.624 294 A CB -0.973 18.075 19.000 0.081 0.000 0.822 294 A HN 0.444 nan 8.150 nan 0.000 0.444 295 A N -0.410 122.413 122.820 0.004 0.000 1.902 295 A HA -0.184 4.092 4.320 -0.073 0.000 0.217 295 A C 2.265 179.839 177.584 -0.017 0.000 1.181 295 A CA 1.886 53.909 52.037 -0.023 0.000 0.623 295 A CB -0.479 18.509 19.000 -0.021 0.000 0.818 295 A HN 0.604 nan 8.150 nan 0.000 0.443 296 R N -0.656 119.842 120.500 -0.003 0.000 2.073 296 R HA -0.040 4.256 4.340 -0.073 0.000 0.229 296 R C 1.756 178.056 176.300 0.000 0.000 1.120 296 R CA 1.724 57.822 56.100 -0.002 0.000 0.967 296 R CB -0.240 30.060 30.300 0.001 0.000 0.862 296 R HN 0.291 nan 8.270 nan 0.000 0.436 297 V N 1.059 120.977 119.914 0.007 0.000 2.446 297 V HA -0.025 4.051 4.120 -0.073 0.000 0.244 297 V C 1.340 177.438 176.094 0.007 0.000 1.039 297 V CA 0.891 63.197 62.300 0.009 0.000 1.045 297 V CB -0.048 31.786 31.823 0.017 0.000 0.681 297 V HN 0.232 nan 8.190 nan 0.000 0.459 298 L N 2.150 123.376 121.223 0.004 0.000 2.423 298 L HA 0.135 4.431 4.340 -0.073 0.000 0.249 298 L C 1.237 178.104 176.870 -0.005 0.000 1.276 298 L CA -0.167 54.677 54.840 0.007 0.000 1.199 298 L CB 0.530 42.595 42.059 0.009 0.000 1.407 298 L HN 0.288 nan 8.230 nan 0.000 0.410 299 V N -3.740 116.175 119.914 0.001 0.000 3.461 299 V HA 0.097 4.173 4.120 -0.073 0.000 0.267 299 V C 0.588 176.685 176.094 0.005 0.000 1.186 299 V CA 0.438 62.736 62.300 -0.004 0.000 1.154 299 V CB -0.435 31.388 31.823 -0.001 0.000 0.802 299 V HN 0.405 nan 8.190 nan 0.000 0.474 300 D N 0.951 121.362 120.400 0.019 0.000 2.228 300 D HA 0.387 4.983 4.640 -0.073 0.000 0.247 300 D C -1.945 174.382 176.300 0.045 0.000 0.995 300 D CA -1.842 52.175 54.000 0.029 0.000 0.903 300 D CB 1.847 42.668 40.800 0.035 0.000 1.205 300 D HN 0.014 nan 8.370 nan 0.000 0.459 301 P HA -0.069 nan 4.420 nan 0.000 0.219 301 P C 0.071 177.412 177.300 0.069 0.000 1.146 301 P CA 0.814 63.953 63.100 0.064 0.000 0.808 301 P CB 0.423 32.147 31.700 0.038 0.000 0.779 302 V N 0.714 120.665 119.914 0.062 0.000 2.407 302 V HA 0.321 4.397 4.120 -0.073 0.000 0.291 302 V C -2.424 173.732 176.094 0.102 0.000 1.018 302 V CA -2.100 60.242 62.300 0.070 0.000 0.842 302 V CB 1.681 33.540 31.823 0.060 0.000 0.996 302 V HN -0.124 nan 8.190 nan 0.000 0.426 303 P HA 0.259 nan 4.420 nan 0.000 0.271 303 P C -0.239 177.223 177.300 0.271 0.000 1.216 303 P CA 0.009 63.201 63.100 0.154 0.000 0.776 303 P CB 0.664 32.449 31.700 0.141 0.000 0.881 304 S N 1.883 117.665 115.700 0.137 0.000 2.687 304 S HA 0.209 4.635 4.470 -0.073 0.000 0.283 304 S C 0.865 175.328 174.600 -0.228 0.000 1.170 304 S CA -0.410 57.801 58.200 0.020 0.000 1.008 304 S CB 0.345 63.551 63.200 0.009 0.000 1.026 304 S HN 0.499 nan 8.310 nan 0.000 0.541 305 Y N 1.791 121.671 120.300 -0.701 0.000 2.165 305 Y HA -0.106 4.400 4.550 -0.073 0.000 0.286 305 Y C 2.111 177.938 175.900 -0.120 0.000 1.155 305 Y CA 1.963 59.745 58.100 -0.529 0.000 1.164 305 Y CB -0.315 37.891 38.460 -0.424 0.000 0.978 305 Y HN 0.737 nan 8.280 nan 0.000 0.513 306 K N -0.132 120.248 120.400 -0.034 0.000 2.148 306 K HA -0.201 4.075 4.320 -0.073 0.000 0.204 306 K C 2.128 178.669 176.600 -0.098 0.000 1.050 306 K CA 1.694 57.948 56.287 -0.054 0.000 0.942 306 K CB -0.179 32.348 32.500 0.045 0.000 0.724 306 K HN 0.511 nan 8.250 nan 0.000 0.446 307 Q N 0.381 120.142 119.800 -0.065 0.000 2.050 307 Q HA -0.139 4.157 4.340 -0.073 0.000 0.202 307 Q C 2.152 178.115 176.000 -0.061 0.000 0.980 307 Q CA 1.433 57.212 55.803 -0.039 0.000 0.840 307 Q CB -0.128 28.608 28.738 -0.002 0.000 0.898 307 Q HN 0.071 nan 8.270 nan 0.000 0.424 308 V N 1.538 121.396 119.914 -0.093 0.000 2.324 308 V HA -0.296 3.780 4.120 -0.073 0.000 0.250 308 V C 2.035 178.049 176.094 -0.133 0.000 1.060 308 V CA 1.657 63.882 62.300 -0.125 0.000 1.042 308 V CB -0.526 31.163 31.823 -0.223 0.000 0.650 308 V HN 0.285 nan 8.190 nan 0.000 0.450 309 K N -0.251 120.029 120.400 -0.200 0.000 2.280 309 K HA -0.129 4.147 4.320 -0.073 0.000 0.202 309 K C 1.947 178.512 176.600 -0.058 0.000 1.047 309 K CA 0.941 57.140 56.287 -0.147 0.000 0.942 309 K CB -0.288 32.087 32.500 -0.207 0.000 0.739 309 K HN 0.456 nan 8.250 nan 0.000 0.457 310 Q N -0.013 119.761 119.800 -0.043 0.000 2.360 310 Q HA 0.143 4.439 4.340 -0.073 0.000 0.202 310 Q C 0.623 176.633 176.000 0.016 0.000 0.915 310 Q CA 0.153 55.952 55.803 -0.006 0.000 0.943 310 Q CB 0.288 29.023 28.738 -0.004 0.000 1.064 310 Q HN 0.271 nan 8.270 nan 0.000 0.511 311 L N 1.407 122.637 121.223 0.012 0.000 2.533 311 L HA 0.061 4.357 4.340 -0.073 0.000 0.239 311 L C 1.171 178.079 176.870 0.063 0.000 1.376 311 L CA -0.303 54.563 54.840 0.043 0.000 1.240 311 L CB 0.083 42.160 42.059 0.031 0.000 1.487 311 L HN -0.235 nan 8.230 nan 0.000 0.419 312 K N 0.218 120.666 120.400 0.079 0.000 2.026 312 K HA -0.203 4.073 4.320 -0.073 0.000 0.208 312 K C 1.723 178.395 176.600 0.120 0.000 1.048 312 K CA 1.514 57.853 56.287 0.087 0.000 0.929 312 K CB -0.397 32.159 32.500 0.093 0.000 0.713 312 K HN 0.356 nan 8.250 nan 0.000 0.439 313 Y N 0.829 121.151 120.300 0.036 0.000 2.263 313 Y HA -0.146 4.360 4.550 -0.073 0.000 0.292 313 Y C 1.936 177.870 175.900 0.056 0.000 1.130 313 Y CA 0.801 58.929 58.100 0.045 0.000 1.179 313 Y CB -0.072 38.419 38.460 0.051 0.000 0.998 313 Y HN -0.214 nan 8.280 nan 0.000 0.532 314 V N -0.190 119.802 119.914 0.130 0.000 2.332 314 V HA -0.309 3.767 4.120 -0.073 0.000 0.248 314 V C 2.613 178.703 176.094 -0.007 0.000 1.055 314 V CA 1.965 64.305 62.300 0.067 0.000 1.038 314 V CB -1.557 30.327 31.823 0.101 0.000 0.651 314 V HN 0.610 nan 8.190 nan 0.000 0.450 315 G N -0.613 108.185 108.800 -0.005 0.000 2.469 315 G HA2 -0.318 3.598 3.960 -0.073 0.000 0.219 315 G HA3 -0.318 3.598 3.960 -0.073 0.000 0.219 315 G C 1.618 176.450 174.900 -0.113 0.000 1.150 315 G CA 1.371 46.456 45.100 -0.024 0.000 0.763 315 G HN 0.457 nan 8.290 nan 0.000 0.561 316 M N -0.189 119.308 119.600 -0.171 0.000 2.132 316 M HA -0.035 4.401 4.480 -0.073 0.000 0.263 316 M C 2.695 178.779 176.300 -0.360 0.000 1.065 316 M CA 0.811 55.943 55.300 -0.280 0.000 1.122 316 M CB -0.334 32.103 32.600 -0.272 0.000 1.365 316 M HN 0.098 nan 8.290 nan 0.000 0.411 317 V N 0.898 120.608 119.914 -0.341 0.000 2.287 317 V HA -0.286 3.790 4.120 -0.073 0.000 0.248 317 V C 2.301 178.411 176.094 0.025 0.000 1.053 317 V CA 1.827 64.050 62.300 -0.128 0.000 1.027 317 V CB -0.663 31.174 31.823 0.023 0.000 0.646 317 V HN 0.459 nan 8.190 nan 0.000 0.447 318 L N -0.223 121.005 121.223 0.008 0.000 2.046 318 L HA -0.222 4.074 4.340 -0.073 0.000 0.208 318 L C 2.258 179.121 176.870 -0.012 0.000 1.077 318 L CA 2.168 57.050 54.840 0.070 0.000 0.747 318 L CB -0.781 41.329 42.059 0.085 0.000 0.896 318 L HN 0.431 nan 8.230 nan 0.000 0.432 319 N N -0.603 117.955 118.700 -0.237 0.000 2.166 319 N HA -0.233 4.463 4.740 -0.073 0.000 0.186 319 N C 1.787 176.959 175.510 -0.564 0.000 1.019 319 N CA 0.917 53.667 53.050 -0.500 0.000 0.856 319 N CB 0.039 37.727 38.487 -1.332 0.000 0.993 319 N HN 0.232 nan 8.380 nan 0.000 0.426 320 E N 1.095 121.001 120.200 -0.490 0.000 2.152 320 E HA 0.013 4.319 4.350 -0.073 0.000 0.192 320 E C 1.770 178.331 176.600 -0.066 0.000 0.983 320 E CA 0.928 57.155 56.400 -0.289 0.000 0.818 320 E CB -0.144 29.219 29.700 -0.563 0.000 0.758 320 E HN 0.332 nan 8.360 nan 0.000 0.467 321 A N 0.608 123.545 122.820 0.195 0.000 1.902 321 A HA -0.131 4.145 4.320 -0.073 0.000 0.217 321 A C 2.234 179.923 177.584 0.176 0.000 1.181 321 A CA 1.398 53.637 52.037 0.336 0.000 0.623 321 A CB -0.762 18.532 19.000 0.490 0.000 0.818 321 A HN 0.352 nan 8.150 nan 0.000 0.443 322 L N -1.163 120.134 121.223 0.123 0.000 2.191 322 L HA -0.154 4.142 4.340 -0.073 0.000 0.212 322 L C 2.737 179.683 176.870 0.126 0.000 1.103 322 L CA 1.361 56.250 54.840 0.081 0.000 0.769 322 L CB -0.431 41.653 42.059 0.042 0.000 0.908 322 L HN 0.473 nan 8.230 nan 0.000 0.438 323 R N 0.635 121.202 120.500 0.113 0.000 2.061 323 R HA -0.142 4.154 4.340 -0.073 0.000 0.230 323 R C 2.334 178.576 176.300 -0.097 0.000 1.140 323 R CA 1.421 57.492 56.100 -0.048 0.000 0.940 323 R CB -0.177 29.934 30.300 -0.315 0.000 0.839 323 R HN 0.259 nan 8.270 nan 0.000 0.429 324 L N -1.299 119.774 121.223 -0.250 0.000 2.056 324 L HA -0.088 4.208 4.340 -0.073 0.000 0.207 324 L C 0.497 176.851 176.870 -0.860 0.000 1.078 324 L CA 1.045 55.569 54.840 -0.526 0.000 0.749 324 L CB -0.043 41.749 42.059 -0.444 0.000 0.901 324 L HN 0.284 nan 8.230 nan 0.000 0.433 325 W N 0.047 121.258 121.300 -0.148 0.000 2.036 325 W HA 0.276 4.896 4.660 -0.066 0.000 0.294 325 W C -2.269 174.071 176.519 -0.299 0.000 0.948 325 W CA -1.724 55.385 57.345 -0.394 0.000 1.774 325 W CB 0.489 29.274 29.460 -1.125 0.000 1.950 325 W HN -0.203 nan 8.180 nan 0.000 0.384 326 P HA 0.003 nan 4.420 nan 0.000 0.267 326 P C 0.990 178.303 177.300 0.023 0.000 1.209 326 P CA 0.663 63.753 63.100 -0.017 0.000 0.763 326 P CB 1.356 33.019 31.700 -0.062 0.000 0.816 327 T N -0.111 114.463 114.554 0.033 0.000 3.113 327 T HA 0.174 4.480 4.350 -0.073 0.000 0.256 327 T C 0.977 175.727 174.700 0.084 0.000 1.131 327 T CA 0.180 62.347 62.100 0.111 0.000 1.074 327 T CB -0.018 68.952 68.868 0.169 0.000 0.944 327 T HN 0.451 nan 8.240 nan 0.000 0.516 328 A N 2.968 125.814 122.820 0.043 0.000 2.786 328 A HA 0.599 4.875 4.320 -0.073 0.000 0.346 328 A C -1.568 176.064 177.584 0.080 0.000 1.265 328 A CA -1.499 50.584 52.037 0.078 0.000 0.858 328 A CB 0.889 19.940 19.000 0.085 0.000 1.118 328 A HN 0.193 nan 8.150 nan 0.000 0.482 329 P HA 0.169 nan 4.420 nan 0.000 0.241 329 P C 0.307 177.628 177.300 0.034 0.000 1.191 329 P CA 1.018 64.148 63.100 0.049 0.000 0.771 329 P CB 0.407 32.154 31.700 0.077 0.000 0.929 330 A N 0.035 122.900 122.820 0.074 0.000 2.486 330 A HA 0.674 4.950 4.320 -0.073 0.000 0.300 330 A C -1.105 176.544 177.584 0.108 0.000 1.048 330 A CA -0.629 51.417 52.037 0.014 0.000 0.696 330 A CB 0.983 19.986 19.000 0.006 0.000 1.278 330 A HN 0.069 nan 8.150 nan 0.000 0.405 331 F N 0.102 120.001 119.950 -0.085 0.000 2.603 331 F HA 0.885 5.368 4.527 -0.074 0.000 0.317 331 F C -0.098 175.612 175.800 -0.149 0.000 1.066 331 F CA -1.013 56.926 58.000 -0.101 0.000 0.941 331 F CB 1.659 40.615 39.000 -0.073 0.000 1.291 331 F HN 0.493 nan 8.300 nan 0.000 0.472 332 S N 1.919 117.647 115.700 0.048 0.000 2.501 332 S HA 0.869 5.295 4.470 -0.073 0.000 0.301 332 S C -1.175 173.435 174.600 0.017 0.000 1.096 332 S CA -0.511 57.641 58.200 -0.080 0.000 1.063 332 S CB 0.870 64.009 63.200 -0.102 0.000 1.042 332 S HN 0.703 nan 8.310 nan 0.000 0.494 333 L N 3.653 124.859 121.223 -0.029 0.000 2.350 333 L HA 0.673 4.969 4.340 -0.073 0.000 0.260 333 L C -1.279 175.675 176.870 0.141 0.000 1.015 333 L CA -1.147 53.714 54.840 0.035 0.000 0.821 333 L CB 2.025 44.045 42.059 -0.064 0.000 1.370 333 L HN 0.830 nan 8.230 nan 0.000 0.416 334 Y N -0.027 120.365 120.300 0.154 0.000 2.536 334 Y HA 0.867 5.373 4.550 -0.074 0.000 0.347 334 Y C -0.331 175.711 175.900 0.237 0.000 1.000 334 Y CA -1.447 56.752 58.100 0.166 0.000 1.051 334 Y CB 1.414 39.947 38.460 0.121 0.000 1.259 334 Y HN 0.566 nan 8.280 nan 0.000 0.468 335 A N 3.479 126.465 122.820 0.276 0.000 2.409 335 A HA 0.290 4.566 4.320 -0.073 0.000 0.267 335 A C 0.561 178.115 177.584 -0.051 0.000 1.127 335 A CA -0.596 51.414 52.037 -0.045 0.000 0.795 335 A CB 0.280 19.280 19.000 0.000 0.000 1.061 335 A HN 0.991 nan 8.150 nan 0.000 0.502 336 K N 0.848 121.075 120.400 -0.289 0.000 2.155 336 K HA -0.005 4.271 4.320 -0.073 0.000 0.203 336 K C 0.231 176.772 176.600 -0.098 0.000 1.052 336 K CA 1.092 57.300 56.287 -0.130 0.000 0.948 336 K CB 0.111 32.480 32.500 -0.218 0.000 0.728 336 K HN 0.772 nan 8.250 nan 0.000 0.448 337 E N 0.236 120.334 120.200 -0.170 0.000 2.456 337 E HA 0.166 4.472 4.350 -0.073 0.000 0.276 337 E C -1.344 175.182 176.600 -0.124 0.000 0.981 337 E CA -0.743 55.585 56.400 -0.120 0.000 0.814 337 E CB 0.934 30.565 29.700 -0.116 0.000 1.382 337 E HN -0.079 nan 8.360 nan 0.000 0.459 338 D N 0.945 121.299 120.400 -0.076 0.000 2.472 338 D HA 0.277 4.873 4.640 -0.073 0.000 0.237 338 D C -0.112 176.146 176.300 -0.070 0.000 1.141 338 D CA 1.030 54.998 54.000 -0.053 0.000 0.875 338 D CB 0.704 41.485 40.800 -0.032 0.000 1.192 338 D HN 0.237 nan 8.370 nan 0.000 0.450 339 T N 0.000 114.528 114.554 -0.043 0.000 2.786 339 T HA 0.405 4.711 4.350 -0.073 0.000 0.316 339 T C -1.713 173.009 174.700 0.037 0.000 1.503 339 T CA -0.667 61.412 62.100 -0.035 0.000 1.019 339 T CB 0.906 69.697 68.868 -0.129 0.000 1.415 339 T HN -0.013 nan 8.240 nan 0.000 0.496 340 V N 3.359 123.305 119.914 0.052 0.000 2.417 340 V HA 0.634 4.710 4.120 -0.073 0.000 0.291 340 V C -0.353 175.816 176.094 0.124 0.000 1.024 340 V CA -0.822 61.526 62.300 0.079 0.000 0.861 340 V CB 1.397 33.242 31.823 0.036 0.000 0.985 340 V HN 0.788 nan 8.190 nan 0.000 0.436 341 L N 4.619 125.948 121.223 0.177 0.000 2.265 341 L HA 0.730 5.026 4.340 -0.073 0.000 0.288 341 L C 1.067 178.045 176.870 0.179 0.000 1.058 341 L CA 1.208 56.168 54.840 0.200 0.000 0.809 341 L CB 0.872 43.057 42.059 0.210 0.000 1.179 341 L HN 0.963 nan 8.230 nan 0.000 0.429 342 G N 3.402 112.275 108.800 0.122 0.000 2.258 342 G HA2 -0.161 3.755 3.960 -0.073 0.000 0.274 342 G HA3 -0.161 3.755 3.960 -0.073 0.000 0.274 342 G C 1.006 175.918 174.900 0.019 0.000 1.021 342 G CA 0.583 45.734 45.100 0.086 0.000 0.798 342 G HN 1.911 nan 8.290 nan 0.000 0.507 343 G N -1.346 107.457 108.800 0.006 0.000 2.180 343 G HA2 -0.309 3.607 3.960 -0.073 0.000 0.263 343 G HA3 -0.309 3.607 3.960 -0.073 0.000 0.263 343 G C 0.625 175.458 174.900 -0.112 0.000 0.989 343 G CA 1.574 46.652 45.100 -0.037 0.000 0.692 343 G HN 0.927 nan 8.290 nan 0.000 0.526 344 E N -2.172 117.906 120.200 -0.203 0.000 2.489 344 E HA 0.267 4.573 4.350 -0.073 0.000 0.208 344 E C -0.345 175.903 176.600 -0.587 0.000 0.814 344 E CA -0.167 55.935 56.400 -0.498 0.000 1.348 344 E CB 0.704 29.871 29.700 -0.889 0.000 1.334 344 E HN 0.498 nan 8.360 nan 0.000 0.672 345 Y N 1.244 121.560 120.300 0.026 0.000 2.555 345 Y HA 0.376 4.882 4.550 -0.072 0.000 0.326 345 Y C -2.501 173.421 175.900 0.036 0.000 0.984 345 Y CA -2.885 55.232 58.100 0.028 0.000 1.298 345 Y CB 1.188 39.662 38.460 0.024 0.000 1.094 345 Y HN -0.094 nan 8.280 nan 0.000 0.500 346 P HA 0.181 nan 4.420 nan 0.000 0.271 346 P C -0.658 176.708 177.300 0.109 0.000 1.216 346 P CA 0.153 63.310 63.100 0.095 0.000 0.771 346 P CB 0.939 32.673 31.700 0.057 0.000 0.864 347 L N 2.381 123.661 121.223 0.096 0.000 2.354 347 L HA 0.472 4.768 4.340 -0.073 0.000 0.269 347 L C 0.462 177.365 176.870 0.055 0.000 1.005 347 L CA -0.827 54.070 54.840 0.094 0.000 0.819 347 L CB 2.125 44.274 42.059 0.151 0.000 1.311 347 L HN 0.277 nan 8.230 nan 0.000 0.423 348 E N 1.114 121.342 120.200 0.048 0.000 2.222 348 E HA 0.245 4.551 4.350 -0.073 0.000 0.272 348 E C -0.809 175.806 176.600 0.025 0.000 0.982 348 E CA -0.959 55.456 56.400 0.025 0.000 0.842 348 E CB 1.870 31.582 29.700 0.020 0.000 1.144 348 E HN 0.294 nan 8.360 nan 0.000 0.397 349 K N 0.739 121.140 120.400 0.001 0.000 2.548 349 K HA -0.150 4.126 4.320 -0.073 0.000 0.277 349 K C 0.802 177.423 176.600 0.035 0.000 1.001 349 K CA 1.389 57.679 56.287 0.006 0.000 1.102 349 K CB -0.202 32.287 32.500 -0.019 0.000 0.848 349 K HN 0.771 nan 8.250 nan 0.000 0.487 350 G N 2.972 111.835 108.800 0.106 0.000 2.205 350 G HA2 -0.248 3.668 3.960 -0.073 0.000 0.261 350 G HA3 -0.248 3.668 3.960 -0.073 0.000 0.261 350 G C -0.311 174.663 174.900 0.122 0.000 0.980 350 G CA 0.307 45.466 45.100 0.098 0.000 0.632 350 G HN 0.755 nan 8.290 nan 0.000 0.533 351 D N 1.080 121.551 120.400 0.119 0.000 2.455 351 D HA 0.407 5.003 4.640 -0.073 0.000 0.241 351 D C 0.569 176.951 176.300 0.136 0.000 1.138 351 D CA 0.314 54.376 54.000 0.103 0.000 0.877 351 D CB 0.874 41.730 40.800 0.093 0.000 1.187 351 D HN 0.548 nan 8.370 nan 0.000 0.451 352 E N 2.195 122.439 120.200 0.073 0.000 2.231 352 E HA 0.425 4.731 4.350 -0.073 0.000 0.277 352 E C -0.960 175.592 176.600 -0.080 0.000 0.999 352 E CA -0.604 55.818 56.400 0.037 0.000 0.827 352 E CB 0.777 30.483 29.700 0.010 0.000 1.101 352 E HN 0.339 nan 8.360 nan 0.000 0.393 353 L N 3.567 124.701 121.223 -0.148 0.000 2.354 353 L HA 0.491 4.787 4.340 -0.073 0.000 0.269 353 L C -0.373 176.251 176.870 -0.410 0.000 1.005 353 L CA -1.108 53.547 54.840 -0.309 0.000 0.819 353 L CB 1.862 43.697 42.059 -0.373 0.000 1.311 353 L HN 0.506 nan 8.230 nan 0.000 0.423 354 M N 2.659 121.900 119.600 -0.599 0.000 2.294 354 M HA 0.380 4.816 4.480 -0.073 0.000 0.335 354 M C -0.689 175.246 176.300 -0.609 0.000 1.079 354 M CA -0.687 54.207 55.300 -0.677 0.000 0.982 354 M CB 1.971 33.899 32.600 -1.120 0.000 1.651 354 M HN 0.162 nan 8.290 nan 0.000 0.437 355 V N 4.990 124.485 119.914 -0.697 0.000 2.385 355 V HA 0.212 4.288 4.120 -0.073 0.000 0.269 355 V C -0.130 175.682 176.094 -0.471 0.000 1.043 355 V CA -0.653 61.226 62.300 -0.702 0.000 0.906 355 V CB 1.270 32.354 31.823 -1.231 0.000 0.995 355 V HN 0.633 nan 8.190 nan 0.000 0.467 356 L N 7.055 128.123 121.223 -0.258 0.000 2.352 356 L HA 0.426 4.722 4.340 -0.073 0.000 0.272 356 L C 0.994 177.763 176.870 -0.170 0.000 1.109 356 L CA 0.604 55.369 54.840 -0.124 0.000 0.952 356 L CB 0.068 42.123 42.059 -0.008 0.000 1.314 356 L HN 0.591 nan 8.230 nan 0.000 0.427 357 I N 4.310 124.754 120.570 -0.210 0.000 2.208 357 I HA -0.175 3.951 4.170 -0.073 0.000 0.245 357 I C -0.560 175.288 176.117 -0.449 0.000 1.097 357 I CA 1.095 62.190 61.300 -0.342 0.000 1.363 357 I CB -1.175 36.648 38.000 -0.295 0.000 1.051 357 I HN 0.501 nan 8.210 nan 0.000 0.413 358 P HA -0.157 nan 4.420 nan 0.000 0.218 358 P C 1.570 178.743 177.300 -0.213 0.000 1.149 358 P CA 1.186 64.120 63.100 -0.277 0.000 0.817 358 P CB -0.016 31.559 31.700 -0.208 0.000 0.785 359 Q N -0.945 118.774 119.800 -0.136 0.000 2.096 359 Q HA -0.055 4.241 4.340 -0.073 0.000 0.197 359 Q C 2.117 178.107 176.000 -0.015 0.000 0.964 359 Q CA 0.831 56.597 55.803 -0.062 0.000 0.838 359 Q CB -1.288 27.440 28.738 -0.017 0.000 0.906 359 Q HN 0.216 nan 8.270 nan 0.000 0.444 360 L N 0.702 121.904 121.223 -0.036 0.000 2.013 360 L HA -0.214 4.082 4.340 -0.073 0.000 0.212 360 L C 1.787 178.819 176.870 0.270 0.000 1.073 360 L CA 1.984 56.870 54.840 0.078 0.000 0.753 360 L CB -0.643 41.427 42.059 0.018 0.000 0.890 360 L HN 0.327 nan 8.230 nan 0.000 0.432 361 H N -1.430 117.669 119.070 0.048 0.000 2.563 361 H HA 0.081 4.592 4.556 -0.075 0.000 0.272 361 H C 1.145 176.277 175.328 -0.326 0.000 1.005 361 H CA 0.075 56.065 56.048 -0.097 0.000 1.171 361 H CB 0.205 29.849 29.762 -0.196 0.000 1.351 361 H HN 0.344 nan 8.280 nan 0.000 0.602 362 R N 0.468 120.970 120.500 0.003 0.000 2.509 362 R HA 0.009 4.305 4.340 -0.073 0.000 0.300 362 R C -0.242 176.134 176.300 0.128 0.000 0.985 362 R CA -0.206 55.884 56.100 -0.017 0.000 1.092 362 R CB 0.598 30.857 30.300 -0.067 0.000 1.237 362 R HN 0.109 nan 8.270 nan 0.000 0.546 363 D N 1.846 122.407 120.400 0.268 0.000 2.349 363 D HA -0.029 4.567 4.640 -0.073 0.000 0.266 363 D C 0.495 176.951 176.300 0.260 0.000 1.293 363 D CA 0.492 54.638 54.000 0.243 0.000 0.926 363 D CB 0.819 41.763 40.800 0.239 0.000 1.090 363 D HN 0.041 nan 8.370 nan 0.000 0.502 364 K N 1.397 121.887 120.400 0.151 0.000 2.283 364 K HA -0.102 4.174 4.320 -0.073 0.000 0.202 364 K C 1.871 178.515 176.600 0.074 0.000 1.048 364 K CA 1.210 57.570 56.287 0.122 0.000 0.948 364 K CB 0.027 32.572 32.500 0.075 0.000 0.742 364 K HN 0.516 nan 8.250 nan 0.000 0.458 365 T N -0.709 113.875 114.554 0.050 0.000 3.007 365 T HA -0.030 4.276 4.350 -0.073 0.000 0.270 365 T C 1.722 176.387 174.700 -0.059 0.000 1.107 365 T CA 0.626 62.727 62.100 0.002 0.000 1.118 365 T CB -0.004 68.867 68.868 0.004 0.000 0.889 365 T HN -0.032 nan 8.240 nan 0.000 0.506 366 I N -1.321 119.194 120.570 -0.091 0.000 2.729 366 I HA 0.242 4.368 4.170 -0.073 0.000 0.256 366 I C 1.609 177.455 176.117 -0.452 0.000 1.115 366 I CA 0.454 61.546 61.300 -0.346 0.000 1.446 366 I CB -0.802 36.869 38.000 -0.548 0.000 1.176 366 I HN 0.330 nan 8.210 nan 0.000 0.446 367 W N 1.596 122.860 121.300 -0.059 0.000 3.114 367 W HA 0.444 5.063 4.660 -0.068 0.000 0.279 367 W C 1.242 177.710 176.519 -0.084 0.000 1.277 367 W CA 0.862 58.150 57.345 -0.096 0.000 1.630 367 W CB 0.160 29.563 29.460 -0.094 0.000 1.087 367 W HN 0.233 nan 8.180 nan 0.000 0.637 368 G N 0.817 109.681 108.800 0.108 0.000 2.655 368 G HA2 -0.244 3.672 3.960 -0.073 0.000 0.680 368 G HA3 -0.244 3.672 3.960 -0.073 0.000 0.680 368 G C -0.013 174.931 174.900 0.072 0.000 1.302 368 G CA -0.218 44.917 45.100 0.059 0.000 0.872 368 G HN -0.004 nan 8.290 nan 0.000 0.540 369 D N 0.294 120.721 120.400 0.044 0.000 2.277 369 D HA 0.011 4.607 4.640 -0.073 0.000 0.208 369 D C 1.717 178.039 176.300 0.037 0.000 0.962 369 D CA 1.341 55.365 54.000 0.040 0.000 0.865 369 D CB -0.088 40.729 40.800 0.029 0.000 0.939 369 D HN 0.622 nan 8.370 nan 0.000 0.510 370 D N 1.121 121.541 120.400 0.034 0.000 2.652 370 D HA -0.074 4.522 4.640 -0.073 0.000 0.247 370 D C 1.723 178.026 176.300 0.005 0.000 1.232 370 D CA -0.043 53.971 54.000 0.023 0.000 0.863 370 D CB -0.470 40.341 40.800 0.019 0.000 1.023 370 D HN 0.120 nan 8.370 nan 0.000 0.474 371 V N -2.319 117.597 119.914 0.003 0.000 2.720 371 V HA -0.152 3.924 4.120 -0.073 0.000 0.256 371 V C 1.726 177.763 176.094 -0.094 0.000 1.082 371 V CA 1.084 63.353 62.300 -0.051 0.000 1.101 371 V CB -0.422 31.378 31.823 -0.038 0.000 0.693 371 V HN 0.037 nan 8.190 nan 0.000 0.479 372 E N 0.299 120.477 120.200 -0.036 0.000 2.435 372 E HA 0.072 4.378 4.350 -0.073 0.000 0.195 372 E C 0.671 177.288 176.600 0.028 0.000 1.029 372 E CA 0.134 56.529 56.400 -0.009 0.000 0.865 372 E CB -0.016 29.708 29.700 0.040 0.000 0.833 372 E HN 0.706 nan 8.360 nan 0.000 0.510 373 E N 0.388 120.596 120.200 0.013 0.000 2.354 373 E HA 0.077 4.383 4.350 -0.073 0.000 0.269 373 E C -0.504 176.101 176.600 0.007 0.000 1.036 373 E CA -0.411 56.018 56.400 0.048 0.000 0.876 373 E CB 0.579 30.302 29.700 0.037 0.000 1.009 373 E HN -0.052 nan 8.360 nan 0.000 0.416 374 F N 3.107 123.001 119.950 -0.094 0.000 2.368 374 F HA 0.203 4.688 4.527 -0.070 0.000 0.362 374 F C 0.417 176.173 175.800 -0.073 0.000 1.137 374 F CA -0.259 57.627 58.000 -0.190 0.000 1.161 374 F CB 0.303 39.179 39.000 -0.207 0.000 1.265 374 F HN 0.192 nan 8.300 nan 0.000 0.530 375 R N 7.900 128.083 120.500 -0.528 0.000 2.607 375 R HA 0.318 4.614 4.340 -0.073 0.000 0.278 375 R C -2.377 173.704 176.300 -0.366 0.000 1.637 375 R CA -1.562 54.351 56.100 -0.312 0.000 1.325 375 R CB 0.983 31.204 30.300 -0.131 0.000 1.211 375 R HN 0.293 nan 8.270 nan 0.000 0.565 376 P HA -0.149 nan 4.420 nan 0.000 0.219 376 P C 0.221 177.465 177.300 -0.094 0.000 1.146 376 P CA 1.088 63.971 63.100 -0.361 0.000 0.808 376 P CB 0.389 31.736 31.700 -0.587 0.000 0.779 377 E N -0.617 119.573 120.200 -0.017 0.000 2.331 377 E HA -0.165 4.141 4.350 -0.073 0.000 0.199 377 E C 1.855 178.439 176.600 -0.027 0.000 1.008 377 E CA 0.709 57.137 56.400 0.046 0.000 0.843 377 E CB -0.618 29.126 29.700 0.073 0.000 0.761 377 E HN 0.268 nan 8.360 nan 0.000 0.507 378 R N -0.550 119.888 120.500 -0.103 0.000 2.170 378 R HA -0.145 4.151 4.340 -0.073 0.000 0.242 378 R C 0.784 176.837 176.300 -0.410 0.000 1.145 378 R CA 1.094 57.045 56.100 -0.249 0.000 0.984 378 R CB -0.264 29.810 30.300 -0.377 0.000 0.869 378 R HN 0.221 nan 8.270 nan 0.000 0.455 379 F N 0.004 119.885 119.950 -0.116 0.000 2.639 379 F HA 0.154 4.636 4.527 -0.075 0.000 0.300 379 F C 2.239 177.998 175.800 -0.069 0.000 1.109 379 F CA 0.300 58.227 58.000 -0.121 0.000 1.335 379 F CB -0.152 38.734 39.000 -0.191 0.000 1.014 379 F HN 0.102 nan 8.300 nan 0.000 0.537 380 E N 0.588 120.823 120.200 0.057 0.000 2.085 380 E HA -0.222 4.084 4.350 -0.073 0.000 0.194 380 E C 0.936 177.563 176.600 0.045 0.000 0.994 380 E CA 1.539 57.977 56.400 0.063 0.000 0.801 380 E CB -0.414 29.313 29.700 0.046 0.000 0.743 380 E HN 0.276 nan 8.360 nan 0.000 0.453 381 N N -0.144 118.561 118.700 0.009 0.000 2.776 381 N HA 0.267 4.963 4.740 -0.073 0.000 0.245 381 N C -2.421 173.086 175.510 -0.005 0.000 1.121 381 N CA -2.419 50.632 53.050 0.001 0.000 0.852 381 N CB 1.691 40.166 38.487 -0.020 0.000 1.142 381 N HN -0.139 nan 8.380 nan 0.000 0.514 382 P HA -0.090 nan 4.420 nan 0.000 0.218 382 P C 0.766 178.081 177.300 0.025 0.000 1.146 382 P CA 1.058 64.198 63.100 0.067 0.000 0.813 382 P CB 0.357 32.118 31.700 0.103 0.000 0.778 383 S N -0.505 115.198 115.700 0.005 0.000 2.447 383 S HA -0.052 4.374 4.470 -0.073 0.000 0.233 383 S C 1.870 176.440 174.600 -0.051 0.000 1.006 383 S CA 1.053 59.245 58.200 -0.013 0.000 0.957 383 S CB -0.684 62.511 63.200 -0.008 0.000 0.773 383 S HN 0.197 nan 8.310 nan 0.000 0.507 384 A N 0.911 123.683 122.820 -0.080 0.000 2.238 384 A HA 0.250 4.526 4.320 -0.073 0.000 0.208 384 A C 0.552 178.020 177.584 -0.194 0.000 1.177 384 A CA 0.093 52.056 52.037 -0.124 0.000 0.804 384 A CB -0.203 18.720 19.000 -0.128 0.000 0.823 384 A HN 0.328 nan 8.150 nan 0.000 0.482 385 I N 1.437 121.898 120.570 -0.182 0.000 2.325 385 I HA 0.262 4.388 4.170 -0.073 0.000 0.291 385 I C -2.437 173.580 176.117 -0.166 0.000 1.019 385 I CA -2.599 58.547 61.300 -0.256 0.000 1.302 385 I CB 0.133 38.024 38.000 -0.181 0.000 1.401 385 I HN -0.025 nan 8.210 nan 0.000 0.485 386 P HA 0.027 nan 4.420 nan 0.000 0.268 386 P C -0.055 177.203 177.300 -0.071 0.000 1.208 386 P CA -0.272 62.752 63.100 -0.126 0.000 0.777 386 P CB 0.526 32.141 31.700 -0.142 0.000 0.875 387 Q N 1.753 121.503 119.800 -0.083 0.000 2.315 387 Q HA -0.097 4.199 4.340 -0.073 0.000 0.289 387 Q C 0.095 176.034 176.000 -0.100 0.000 1.044 387 Q CA 0.310 56.004 55.803 -0.182 0.000 0.920 387 Q CB -0.030 28.544 28.738 -0.272 0.000 1.214 387 Q HN 0.540 nan 8.270 nan 0.000 0.392 388 H N 0.345 119.491 119.070 0.126 0.000 3.211 388 H HA -0.245 4.267 4.556 -0.074 0.000 0.240 388 H C 0.520 175.960 175.328 0.187 0.000 1.148 388 H CA 0.919 57.057 56.048 0.151 0.000 1.160 388 H CB -1.756 28.071 29.762 0.109 0.000 1.232 388 H HN 0.658 nan 8.280 nan 0.000 0.321 389 A N -0.071 122.905 122.820 0.261 0.000 2.021 389 A HA 0.192 4.468 4.320 -0.073 0.000 0.216 389 A C 0.676 178.638 177.584 0.630 0.000 1.163 389 A CA 0.751 52.970 52.037 0.303 0.000 0.676 389 A CB 0.258 19.267 19.000 0.015 0.000 0.818 389 A HN 0.180 nan 8.150 nan 0.000 0.453 390 F N 0.437 120.631 119.950 0.408 0.000 2.577 390 F HA 0.503 4.985 4.527 -0.075 0.000 0.344 390 F C -0.301 175.769 175.800 0.451 0.000 1.145 390 F CA -0.989 57.282 58.000 0.453 0.000 0.996 390 F CB 1.311 40.569 39.000 0.430 0.000 1.248 390 F HN -0.106 nan 8.300 nan 0.000 0.447 391 K N 7.390 127.967 120.400 0.295 0.000 3.278 391 K HA 0.208 4.484 4.320 -0.073 0.000 0.200 391 K C -2.286 174.293 176.600 -0.035 0.000 1.107 391 K CA -1.149 55.216 56.287 0.130 0.000 0.923 391 K CB 0.942 33.617 32.500 0.292 0.000 0.787 391 K HN 0.336 nan 8.250 nan 0.000 0.481 392 P HA -0.075 nan 4.420 nan 0.000 0.229 392 P C 0.316 177.283 177.300 -0.555 0.000 1.160 392 P CA 0.770 63.611 63.100 -0.432 0.000 0.777 392 P CB 0.036 31.313 31.700 -0.706 0.000 0.814 393 F N -0.144 119.749 119.950 -0.094 0.000 2.684 393 F HA 0.436 4.921 4.527 -0.070 0.000 0.298 393 F C 1.715 177.425 175.800 -0.150 0.000 1.120 393 F CA 0.242 58.197 58.000 -0.074 0.000 1.332 393 F CB 0.010 38.990 39.000 -0.034 0.000 0.986 393 F HN 0.030 nan 8.300 nan 0.000 0.524 394 G N 1.431 110.133 108.800 -0.163 0.000 2.553 394 G HA2 -0.290 3.627 3.960 -0.073 0.000 0.242 394 G HA3 -0.290 3.627 3.960 -0.073 0.000 0.242 394 G C -0.805 173.897 174.900 -0.330 0.000 1.277 394 G CA -0.351 44.367 45.100 -0.636 0.000 0.910 394 G HN 0.438 nan 8.290 nan 0.000 0.576 395 N N 0.362 118.840 118.700 -0.370 0.000 2.260 395 N HA 0.524 5.220 4.740 -0.073 0.000 0.293 395 N C 0.781 176.280 175.510 -0.019 0.000 1.058 395 N CA 0.911 53.910 53.050 -0.086 0.000 0.824 395 N CB 1.542 40.015 38.487 -0.023 0.000 1.551 395 N HN 2.378 nan 8.380 nan 0.000 0.475 396 G N 2.852 111.696 108.800 0.074 0.000 2.582 396 G HA2 -0.397 3.519 3.960 -0.073 0.000 0.288 396 G HA3 -0.397 3.519 3.960 -0.073 0.000 0.288 396 G C 0.650 175.603 174.900 0.087 0.000 1.247 396 G CA 0.818 45.969 45.100 0.085 0.000 0.972 396 G HN 0.793 nan 8.290 nan 0.000 0.557 397 Q N -0.126 119.718 119.800 0.075 0.000 2.436 397 Q HA 0.088 4.384 4.340 -0.073 0.000 0.209 397 Q C 1.727 177.811 176.000 0.140 0.000 0.965 397 Q CA 1.237 57.120 55.803 0.134 0.000 0.910 397 Q CB 0.106 28.906 28.738 0.103 0.000 0.980 397 Q HN 0.441 nan 8.270 nan 0.000 0.491 398 R N 0.738 121.238 120.500 -0.001 0.000 2.515 398 R HA 0.416 4.712 4.340 -0.073 0.000 0.294 398 R C 0.046 176.340 176.300 -0.010 0.000 1.021 398 R CA 0.305 56.391 56.100 -0.024 0.000 1.081 398 R CB 0.180 30.370 30.300 -0.183 0.000 1.263 398 R HN 0.294 nan 8.270 nan 0.000 0.557 399 A N 0.476 123.312 122.820 0.028 0.000 2.327 399 A HA 0.082 4.358 4.320 -0.073 0.000 0.255 399 A C 0.307 177.936 177.584 0.075 0.000 1.099 399 A CA -0.387 51.660 52.037 0.017 0.000 0.801 399 A CB 0.350 19.382 19.000 0.053 0.000 1.062 399 A HN 0.469 nan 8.150 nan 0.000 0.496 400 C N 1.816 121.172 119.300 0.093 0.000 2.592 400 C HA 0.111 4.527 4.460 -0.073 0.000 0.408 400 C C 1.741 176.713 174.990 -0.030 0.000 1.436 400 C CA 0.183 59.253 59.018 0.087 0.000 1.595 400 C CB -2.039 25.852 27.740 0.252 0.000 2.487 400 C HN 0.753 nan 8.230 nan 0.000 0.610 401 I N 4.653 125.156 120.570 -0.111 0.000 2.546 401 I HA 0.048 4.174 4.170 -0.073 0.000 0.255 401 I C 2.091 177.892 176.117 -0.526 0.000 1.163 401 I CA 1.606 62.721 61.300 -0.308 0.000 1.457 401 I CB -0.099 37.642 38.000 -0.430 0.000 1.092 401 I HN 0.937 nan 8.210 nan 0.000 0.434 402 G N -0.062 108.475 108.800 -0.438 0.000 3.026 402 G HA2 -0.162 3.754 3.960 -0.073 0.000 0.208 402 G HA3 -0.162 3.754 3.960 -0.073 0.000 0.208 402 G C 1.294 176.177 174.900 -0.029 0.000 1.169 402 G CA 0.077 45.033 45.100 -0.240 0.000 0.788 402 G HN 0.480 nan 8.290 nan 0.000 0.533 403 Q N -0.138 119.536 119.800 -0.211 0.000 2.061 403 Q HA -0.224 4.072 4.340 -0.073 0.000 0.204 403 Q C 2.396 178.231 176.000 -0.276 0.000 0.984 403 Q CA 1.768 57.201 55.803 -0.617 0.000 0.846 403 Q CB -0.044 28.131 28.738 -0.938 0.000 0.902 403 Q HN 0.395 nan 8.270 nan 0.000 0.421 404 Q N -0.198 119.572 119.800 -0.051 0.000 2.084 404 Q HA -0.117 4.179 4.340 -0.073 0.000 0.202 404 Q C 1.634 177.765 176.000 0.219 0.000 0.978 404 Q CA 1.554 57.410 55.803 0.088 0.000 0.844 404 Q CB -0.474 28.348 28.738 0.140 0.000 0.898 404 Q HN 0.436 nan 8.270 nan 0.000 0.426 405 F N 0.739 120.777 119.950 0.146 0.000 2.069 405 F HA -0.225 4.257 4.527 -0.074 0.000 0.298 405 F C 2.062 177.967 175.800 0.174 0.000 1.113 405 F CA 1.482 59.591 58.000 0.182 0.000 1.214 405 F CB -0.568 38.540 39.000 0.179 0.000 0.978 405 F HN 0.080 nan 8.300 nan 0.000 0.474 406 A N 0.478 123.567 122.820 0.449 0.000 1.883 406 A HA -0.190 4.086 4.320 -0.073 0.000 0.217 406 A C 2.278 180.011 177.584 0.249 0.000 1.186 406 A CA 2.076 54.329 52.037 0.359 0.000 0.624 406 A CB -1.261 17.968 19.000 0.382 0.000 0.822 406 A HN 0.503 nan 8.150 nan 0.000 0.444 407 L N -2.060 119.281 121.223 0.198 0.000 2.156 407 L HA -0.127 4.169 4.340 -0.073 0.000 0.208 407 L C 2.594 179.545 176.870 0.135 0.000 1.095 407 L CA 1.513 56.454 54.840 0.169 0.000 0.770 407 L CB -0.585 41.554 42.059 0.133 0.000 0.914 407 L HN 0.610 nan 8.230 nan 0.000 0.439 408 H N 0.265 119.362 119.070 0.046 0.000 2.326 408 H HA -0.216 4.296 4.556 -0.073 0.000 0.301 408 H C 2.172 177.494 175.328 -0.010 0.000 1.081 408 H CA 1.981 58.039 56.048 0.017 0.000 1.334 408 H CB 0.235 30.012 29.762 0.025 0.000 1.385 408 H HN 0.287 nan 8.280 nan 0.000 0.504 409 E N 0.409 120.607 120.200 -0.003 0.000 2.049 409 E HA -0.198 4.108 4.350 -0.073 0.000 0.198 409 E C 2.220 178.817 176.600 -0.005 0.000 1.007 409 E CA 1.803 58.171 56.400 -0.054 0.000 0.809 409 E CB -0.622 29.065 29.700 -0.023 0.000 0.749 409 E HN 0.517 nan 8.360 nan 0.000 0.450 410 A N -0.468 122.388 122.820 0.061 0.000 1.969 410 A HA -0.102 4.174 4.320 -0.073 0.000 0.218 410 A C 2.437 180.052 177.584 0.051 0.000 1.169 410 A CA 1.867 53.957 52.037 0.088 0.000 0.635 410 A CB -0.858 18.229 19.000 0.145 0.000 0.810 410 A HN 0.394 nan 8.150 nan 0.000 0.445 411 T N 0.119 114.677 114.554 0.006 0.000 2.770 411 T HA -0.088 4.218 4.350 -0.073 0.000 0.263 411 T C 1.859 176.531 174.700 -0.047 0.000 1.039 411 T CA 1.335 63.427 62.100 -0.014 0.000 1.142 411 T CB -0.399 68.445 68.868 -0.040 0.000 0.868 411 T HN 0.339 nan 8.240 nan 0.000 0.435 412 L N 1.533 122.672 121.223 -0.139 0.000 1.990 412 L HA -0.107 4.189 4.340 -0.073 0.000 0.213 412 L C 2.396 179.250 176.870 -0.026 0.000 1.072 412 L CA 1.820 56.589 54.840 -0.118 0.000 0.755 412 L CB -0.894 41.042 42.059 -0.205 0.000 0.889 412 L HN 0.080 nan 8.230 nan 0.000 0.432 413 V N -0.817 119.090 119.914 -0.013 0.000 2.379 413 V HA -0.216 3.860 4.120 -0.073 0.000 0.245 413 V C 2.456 178.593 176.094 0.072 0.000 1.044 413 V CA 1.529 63.839 62.300 0.016 0.000 1.036 413 V CB -0.535 31.298 31.823 0.016 0.000 0.664 413 V HN 0.502 nan 8.190 nan 0.000 0.453 414 L N 1.274 122.549 121.223 0.087 0.000 2.046 414 L HA -0.014 4.283 4.340 -0.073 0.000 0.208 414 L C 2.365 179.326 176.870 0.151 0.000 1.077 414 L CA 2.382 57.300 54.840 0.129 0.000 0.747 414 L CB -1.407 40.727 42.059 0.124 0.000 0.896 414 L HN 0.283 nan 8.230 nan 0.000 0.432 415 G N -0.680 108.186 108.800 0.110 0.000 2.459 415 G HA2 -0.330 3.586 3.960 -0.073 0.000 0.217 415 G HA3 -0.330 3.586 3.960 -0.073 0.000 0.217 415 G C 1.551 176.534 174.900 0.139 0.000 1.183 415 G CA 1.243 46.409 45.100 0.109 0.000 0.776 415 G HN 0.420 nan 8.290 nan 0.000 0.552 416 M N -0.296 119.392 119.600 0.146 0.000 2.117 416 M HA 0.025 4.461 4.480 -0.073 0.000 0.262 416 M C 2.772 179.282 176.300 0.349 0.000 1.065 416 M CA 1.401 56.837 55.300 0.228 0.000 1.114 416 M CB -0.377 32.328 32.600 0.174 0.000 1.361 416 M HN 0.192 nan 8.290 nan 0.000 0.408 417 M N 0.116 119.936 119.600 0.367 0.000 2.106 417 M HA -0.230 4.206 4.480 -0.073 0.000 0.259 417 M C 2.056 178.770 176.300 0.690 0.000 1.068 417 M CA 1.696 57.388 55.300 0.653 0.000 1.100 417 M CB -0.507 32.436 32.600 0.572 0.000 1.351 417 M HN 0.269 nan 8.290 nan 0.000 0.404 418 L N -0.463 121.024 121.223 0.440 0.000 2.217 418 L HA -0.162 4.134 4.340 -0.073 0.000 0.211 418 L C 2.518 179.509 176.870 0.202 0.000 1.107 418 L CA 0.954 56.014 54.840 0.367 0.000 0.783 418 L CB -0.548 41.667 42.059 0.260 0.000 0.919 418 L HN 0.316 nan 8.230 nan 0.000 0.442 419 K N -0.765 119.692 120.400 0.096 0.000 2.103 419 K HA -0.146 4.130 4.320 -0.073 0.000 0.204 419 K C 1.967 178.397 176.600 -0.283 0.000 1.052 419 K CA 1.110 57.319 56.287 -0.129 0.000 0.945 419 K CB 0.082 32.423 32.500 -0.264 0.000 0.722 419 K HN 0.387 nan 8.250 nan 0.000 0.443 420 H N -1.573 117.433 119.070 -0.107 0.000 2.582 420 H HA 0.130 4.641 4.556 -0.074 0.000 0.269 420 H C -0.241 174.570 175.328 -0.861 0.000 0.962 420 H CA 0.441 56.181 56.048 -0.514 0.000 1.230 420 H CB 0.460 29.790 29.762 -0.719 0.000 1.445 420 H HN 0.006 nan 8.280 nan 0.000 0.528 421 F N 0.518 120.501 119.950 0.055 0.000 2.588 421 F HA 0.293 4.777 4.527 -0.071 0.000 0.314 421 F C 0.050 175.669 175.800 -0.301 0.000 1.069 421 F CA -1.184 56.684 58.000 -0.221 0.000 0.931 421 F CB 1.601 40.260 39.000 -0.568 0.000 1.260 421 F HN -0.234 nan 8.300 nan 0.000 0.465 422 D N 1.130 121.450 120.400 -0.134 0.000 2.193 422 D HA 0.411 5.007 4.640 -0.073 0.000 0.249 422 D C -1.043 175.053 176.300 -0.341 0.000 1.034 422 D CA 0.075 54.012 54.000 -0.105 0.000 0.902 422 D CB 1.632 42.419 40.800 -0.023 0.000 1.182 422 D HN 0.166 nan 8.370 nan 0.000 0.436 423 F N 0.502 120.508 119.950 0.094 0.000 2.508 423 F HA 0.283 4.767 4.527 -0.073 0.000 0.325 423 F C 0.676 176.489 175.800 0.022 0.000 1.090 423 F CA -0.822 57.198 58.000 0.034 0.000 0.945 423 F CB 1.962 40.989 39.000 0.044 0.000 1.156 423 F HN 0.107 nan 8.300 nan 0.000 0.463 424 E N 1.546 121.850 120.200 0.173 0.000 2.224 424 E HA 0.145 4.451 4.350 -0.073 0.000 0.265 424 E C -1.598 175.107 176.600 0.174 0.000 0.878 424 E CA -0.731 55.746 56.400 0.129 0.000 0.759 424 E CB 1.412 31.148 29.700 0.060 0.000 1.164 424 E HN 0.577 nan 8.360 nan 0.000 0.414 425 D N 3.808 124.307 120.400 0.164 0.000 2.558 425 D HA -0.037 4.559 4.640 -0.073 0.000 0.221 425 D C 0.993 177.376 176.300 0.138 0.000 1.143 425 D CA -0.071 54.034 54.000 0.174 0.000 1.010 425 D CB 0.054 40.939 40.800 0.141 0.000 1.068 425 D HN 0.575 nan 8.370 nan 0.000 0.511 426 H N 0.967 120.041 119.070 0.008 0.000 2.524 426 H HA -0.062 4.455 4.556 -0.066 0.000 0.282 426 H C 1.033 176.357 175.328 -0.007 0.000 1.016 426 H CA 1.393 57.435 56.048 -0.010 0.000 1.270 426 H CB -0.665 29.075 29.762 -0.038 0.000 1.394 426 H HN 0.327 nan 8.280 nan 0.000 0.568 427 T N -2.537 111.747 114.554 -0.451 0.000 3.069 427 T HA 0.029 4.336 4.350 -0.073 0.000 0.252 427 T C 0.605 175.254 174.700 -0.085 0.000 1.053 427 T CA 0.090 62.006 62.100 -0.306 0.000 0.964 427 T CB -0.536 68.112 68.868 -0.366 0.000 1.005 427 T HN 0.326 nan 8.240 nan 0.000 0.532 428 N N 1.383 120.072 118.700 -0.018 0.000 2.667 428 N HA -0.237 4.459 4.740 -0.073 0.000 0.263 428 N C -0.547 174.999 175.510 0.060 0.000 1.038 428 N CA 0.160 53.226 53.050 0.027 0.000 0.749 428 N CB -2.286 36.200 38.487 -0.001 0.000 0.892 428 N HN 0.781 nan 8.380 nan 0.000 0.546 429 Y N 0.794 121.097 120.300 0.006 0.000 2.717 429 Y HA 0.118 4.656 4.550 -0.020 0.000 0.330 429 Y C 0.735 176.664 175.900 0.048 0.000 1.217 429 Y CA 0.126 58.251 58.100 0.041 0.000 1.506 429 Y CB 0.463 39.035 38.460 0.186 0.000 1.268 429 Y HN 0.364 nan 8.280 nan 0.000 0.561 430 E N 6.798 126.596 120.200 -0.670 0.000 2.115 430 E HA 0.250 4.557 4.350 -0.073 0.000 0.282 430 E C -1.262 174.656 176.600 -1.136 0.000 0.987 430 E CA -1.082 54.931 56.400 -0.646 0.000 0.797 430 E CB 0.647 30.149 29.700 -0.330 0.000 1.086 430 E HN 0.742 nan 8.360 nan 0.000 0.397 431 L N 4.954 125.677 121.223 -0.833 0.000 2.559 431 L HA 0.081 4.377 4.340 -0.073 0.000 0.274 431 L C -0.766 175.807 176.870 -0.496 0.000 1.205 431 L CA 1.026 55.397 54.840 -0.782 0.000 0.907 431 L CB 0.543 42.224 42.059 -0.631 0.000 1.153 431 L HN 0.516 nan 8.230 nan 0.000 0.490 432 D N 5.443 125.628 120.400 -0.358 0.000 2.542 432 D HA 0.304 4.900 4.640 -0.073 0.000 0.252 432 D C -0.838 175.340 176.300 -0.203 0.000 1.222 432 D CA -0.229 53.640 54.000 -0.219 0.000 0.895 432 D CB 0.766 41.491 40.800 -0.124 0.000 1.207 432 D HN 0.454 nan 8.370 nan 0.000 0.558 433 I N 3.526 123.947 120.570 -0.249 0.000 2.297 433 I HA 0.192 4.318 4.170 -0.073 0.000 0.291 433 I C 0.659 176.689 176.117 -0.145 0.000 1.033 433 I CA -0.670 60.483 61.300 -0.244 0.000 1.253 433 I CB 0.921 38.670 38.000 -0.419 0.000 1.396 433 I HN 0.119 nan 8.210 nan 0.000 0.476 434 K N 7.041 127.378 120.400 -0.104 0.000 2.276 434 K HA 0.270 4.547 4.320 -0.073 0.000 0.283 434 K C -0.527 176.054 176.600 -0.031 0.000 1.044 434 K CA -0.255 55.996 56.287 -0.059 0.000 0.944 434 K CB 0.766 33.237 32.500 -0.048 0.000 1.012 434 K HN 0.507 nan 8.250 nan 0.000 0.472 435 E N 2.967 123.157 120.200 -0.017 0.000 2.171 435 E HA 0.196 4.502 4.350 -0.073 0.000 0.271 435 E C -0.382 176.230 176.600 0.020 0.000 0.916 435 E CA -0.640 55.765 56.400 0.009 0.000 0.774 435 E CB 1.988 31.694 29.700 0.010 0.000 1.128 435 E HN 0.875 nan 8.360 nan 0.000 0.403 436 T N -0.773 113.803 114.554 0.037 0.000 2.213 436 T HA 0.117 4.423 4.350 -0.073 0.000 0.184 436 T C 0.833 175.575 174.700 0.071 0.000 0.716 436 T CA -0.628 61.501 62.100 0.048 0.000 1.296 436 T CB -0.199 68.696 68.868 0.045 0.000 2.422 436 T HN 0.265 nan 8.240 nan 0.000 0.446 437 L N 1.389 122.666 121.223 0.091 0.000 2.376 437 L HA 0.365 4.661 4.340 -0.073 0.000 0.219 437 L C 0.708 177.640 176.870 0.103 0.000 1.133 437 L CA 1.337 56.248 54.840 0.118 0.000 0.816 437 L CB -0.461 41.696 42.059 0.162 0.000 0.933 437 L HN 0.834 nan 8.230 nan 0.000 0.449 438 T N -1.307 113.293 114.554 0.077 0.000 2.888 438 T HA 0.542 4.848 4.350 -0.073 0.000 0.288 438 T C -0.819 173.933 174.700 0.087 0.000 1.063 438 T CA -0.762 61.384 62.100 0.076 0.000 1.010 438 T CB 0.858 69.750 68.868 0.040 0.000 1.214 438 T HN -0.011 nan 8.240 nan 0.000 0.533 439 L N 2.534 123.840 121.223 0.138 0.000 2.331 439 L HA 0.732 5.028 4.340 -0.073 0.000 0.275 439 L C -0.327 176.680 176.870 0.229 0.000 1.022 439 L CA -0.930 54.021 54.840 0.185 0.000 0.812 439 L CB 1.612 43.823 42.059 0.252 0.000 1.257 439 L HN 0.698 nan 8.230 nan 0.000 0.435 440 K N 2.037 122.474 120.400 0.062 0.000 2.546 440 K HA 0.474 4.750 4.320 -0.073 0.000 0.264 440 K C -2.984 173.363 176.600 -0.422 0.000 0.937 440 K CA -1.624 54.530 56.287 -0.221 0.000 0.833 440 K CB 2.670 35.093 32.500 -0.127 0.000 1.378 440 K HN 0.144 nan 8.250 nan 0.000 0.432 441 P HA 0.064 nan 4.420 nan 0.000 0.268 441 P C -0.823 176.348 177.300 -0.216 0.000 1.541 441 P CA 0.063 62.819 63.100 -0.573 0.000 1.093 441 P CB 0.557 31.713 31.700 -0.906 0.000 1.551 442 E N 2.296 122.434 120.200 -0.103 0.000 2.414 442 E HA 0.201 4.507 4.350 -0.073 0.000 0.263 442 E C 1.195 177.821 176.600 0.044 0.000 1.000 442 E CA 0.574 56.953 56.400 -0.036 0.000 0.914 442 E CB -0.102 29.581 29.700 -0.027 0.000 0.948 442 E HN 0.686 nan 8.360 nan 0.000 0.444 443 G N 4.069 112.860 108.800 -0.015 0.000 2.168 443 G HA2 -0.317 3.599 3.960 -0.073 0.000 0.263 443 G HA3 -0.317 3.599 3.960 -0.073 0.000 0.263 443 G C -0.038 174.742 174.900 -0.201 0.000 0.977 443 G CA 0.201 45.291 45.100 -0.016 0.000 0.659 443 G HN 0.543 nan 8.290 nan 0.000 0.533 444 F N 2.181 121.733 119.950 -0.663 0.000 2.541 444 F HA 0.492 4.975 4.527 -0.072 0.000 0.378 444 F C 0.597 176.081 175.800 -0.527 0.000 1.068 444 F CA -0.740 56.580 58.000 -1.133 0.000 1.199 444 F CB 0.662 39.084 39.000 -0.964 0.000 1.091 444 F HN 0.606 nan 8.300 nan 0.000 0.555 445 V N 5.943 125.456 119.914 -0.668 0.000 2.962 445 V HA 0.919 4.995 4.120 -0.073 0.000 0.313 445 V C -0.851 174.997 176.094 -0.410 0.000 1.099 445 V CA -0.522 61.485 62.300 -0.488 0.000 0.971 445 V CB 1.083 32.778 31.823 -0.214 0.000 1.028 445 V HN 0.919 nan 8.190 nan 0.000 0.430 446 V N 0.055 119.800 119.914 -0.281 0.000 3.181 446 V HA 0.744 4.820 4.120 -0.073 0.000 0.308 446 V C -0.828 175.127 176.094 -0.232 0.000 1.214 446 V CA -1.055 61.173 62.300 -0.119 0.000 1.053 446 V CB 2.131 33.818 31.823 -0.226 0.000 1.069 446 V HN 1.026 nan 8.190 nan 0.000 0.441 447 K N 0.918 121.167 120.400 -0.251 0.000 2.207 447 K HA 0.868 5.144 4.320 -0.073 0.000 0.255 447 K C -0.720 175.714 176.600 -0.276 0.000 0.941 447 K CA -0.362 55.711 56.287 -0.356 0.000 0.825 447 K CB 2.166 34.434 32.500 -0.387 0.000 1.119 447 K HN 1.168 nan 8.250 nan 0.000 0.430 448 A N 1.709 124.286 122.820 -0.405 0.000 2.304 448 A HA 0.595 4.872 4.320 -0.073 0.000 0.314 448 A C -0.644 176.791 177.584 -0.249 0.000 1.187 448 A CA -0.796 50.923 52.037 -0.530 0.000 0.810 448 A CB 0.890 19.337 19.000 -0.920 0.000 1.183 448 A HN 0.662 nan 8.150 nan 0.000 0.487 449 K N 1.449 121.764 120.400 -0.143 0.000 2.234 449 K HA 0.658 4.934 4.320 -0.073 0.000 0.277 449 K C 0.310 176.967 176.600 0.094 0.000 1.038 449 K CA 0.057 56.336 56.287 -0.013 0.000 0.888 449 K CB 1.066 33.542 32.500 -0.040 0.000 1.091 449 K HN 1.327 nan 8.250 nan 0.000 0.467 450 S N 1.438 117.228 115.700 0.151 0.000 2.549 450 S HA 0.058 4.485 4.470 -0.073 0.000 0.286 450 S C 0.717 175.277 174.600 -0.067 0.000 1.314 450 S CA 0.018 58.235 58.200 0.029 0.000 1.062 450 S CB 0.340 63.560 63.200 0.034 0.000 0.865 450 S HN 0.622 nan 8.310 nan 0.000 0.498 451 K N 2.313 122.622 120.400 -0.152 0.000 2.487 451 K HA 0.113 4.389 4.320 -0.073 0.000 0.192 451 K C -0.071 176.477 176.600 -0.087 0.000 1.027 451 K CA -0.056 56.165 56.287 -0.109 0.000 1.054 451 K CB 0.037 32.457 32.500 -0.133 0.000 0.824 451 K HN 0.551 nan 8.250 nan 0.000 0.510 452 K N 0.686 121.035 120.400 -0.084 0.000 3.150 452 K HA -0.195 4.081 4.320 -0.073 0.000 0.267 452 K C -0.671 175.909 176.600 -0.033 0.000 1.028 452 K CA 0.834 57.093 56.287 -0.047 0.000 0.753 452 K CB -2.120 30.360 32.500 -0.033 0.000 1.288 452 K HN 0.280 nan 8.250 nan 0.000 0.473 453 I N 1.315 121.876 120.570 -0.016 0.000 2.359 453 I HA 0.197 4.323 4.170 -0.073 0.000 0.294 453 I C -1.778 174.398 176.117 0.100 0.000 0.987 453 I CA -2.514 58.786 61.300 -0.001 0.000 1.225 453 I CB 1.200 39.122 38.000 -0.130 0.000 1.366 453 I HN -0.115 nan 8.210 nan 0.000 0.466 454 P HA 0.053 nan 4.420 nan 0.000 0.261 454 P C -0.770 176.595 177.300 0.108 0.000 1.173 454 P CA 0.322 63.453 63.100 0.052 0.000 0.760 454 P CB 0.581 32.297 31.700 0.026 0.000 0.783 455 L N 0.000 121.235 121.223 0.019 0.000 2.949 455 L HA 0.000 4.296 4.340 -0.073 0.000 0.249 455 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 455 L CB 0.000 41.895 42.059 -0.273 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502