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 7odc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSFTKDEFDC HILDEGFTAK DILDQKINXX XXXXDKDAFY VADLGDILKK DATA SEQUENCE HLRWLKALPR VTPFYAVKCN DSRAIVSTLA AIGTGFDCAS KTEIQLVQGL DATA SEQUENCE GVPAERVIYA NPCKQVSQIK YAASNGVQMM TFDSEIELMK VARAHPKAKL DATA SEQUENCE VLRIATXXXX XXXXXXXKFG ATLKTSRLLL ERAKELNIDV IGVSFHVGSG DATA SEQUENCE CTDPDTFVQA VSDARCVFDM ATEVGFSMHL LDIGGGFPGS EDTKLKFEEI DATA SEQUENCE TSVINPALDK YFPSDSGVRI IAEPGRYYVA SAFTLAVNII AKKTVWXXXX DATA SEQUENCE XXXXXXXXXE QTFMYYVNDG VYGSFNCILY DHAHVKALLQ KRPKPDEKYY DATA SEQUENCE SSSIWGPTCD GLDRIVERCN LPEMHVGDWM LFENMGAYTV AAASTFNGFQ DATA SEQUENCE RPNIYYVMSR PMWQLMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.358 174.600 -0.403 0.000 1.055 2 S CA 0.000 58.043 58.200 -0.261 0.000 1.107 2 S CB 0.000 63.082 63.200 -0.197 0.000 0.593 3 S N 2.796 118.341 115.700 -0.259 0.000 2.596 3 S HA 0.936 5.275 4.470 -0.217 0.000 0.270 3 S C -1.789 172.695 174.600 -0.195 0.000 1.155 3 S CA -0.673 57.373 58.200 -0.258 0.000 0.827 3 S CB 1.114 64.214 63.200 -0.167 0.000 1.130 3 S HN 1.372 nan 8.310 nan 0.000 0.467 4 F N 0.066 119.805 119.950 -0.352 0.000 2.626 4 F HA 0.834 5.230 4.527 -0.217 0.000 0.311 4 F C -0.533 175.112 175.800 -0.258 0.000 1.088 4 F CA -0.638 57.165 58.000 -0.328 0.000 0.949 4 F CB 1.549 40.244 39.000 -0.508 0.000 1.322 4 F HN 0.509 nan 8.300 nan 0.000 0.461 5 T N 1.687 116.212 114.554 -0.047 0.000 2.863 5 T HA 0.729 4.949 4.350 -0.217 0.000 0.285 5 T C -1.461 173.137 174.700 -0.170 0.000 1.009 5 T CA -0.526 61.435 62.100 -0.232 0.000 0.989 5 T CB 1.115 69.895 68.868 -0.146 0.000 1.004 5 T HN 1.145 nan 8.240 nan 0.000 0.455 6 K N 2.370 122.490 120.400 -0.467 0.000 2.622 6 K HA 0.415 4.604 4.320 -0.217 0.000 0.273 6 K C -1.277 175.070 176.600 -0.422 0.000 0.957 6 K CA -0.814 55.277 56.287 -0.326 0.000 0.861 6 K CB 0.666 33.089 32.500 -0.128 0.000 1.405 6 K HN 0.411 nan 8.250 nan 0.000 0.406 7 D N 2.383 122.711 120.400 -0.121 0.000 2.704 7 D HA -0.170 4.339 4.640 -0.217 0.000 0.232 7 D C -0.793 175.547 176.300 0.065 0.000 1.183 7 D CA 1.995 56.005 54.000 0.017 0.000 0.647 7 D CB -0.664 40.226 40.800 0.151 0.000 1.013 7 D HN 0.829 nan 8.370 nan 0.000 0.415 8 E N -2.201 117.992 120.200 -0.012 0.000 2.586 8 E HA -0.244 3.976 4.350 -0.217 0.000 0.259 8 E C -0.047 176.620 176.600 0.110 0.000 1.107 8 E CA 1.357 57.774 56.400 0.030 0.000 0.754 8 E CB -1.678 28.052 29.700 0.049 0.000 1.335 8 E HN 0.672 nan 8.360 nan 0.000 0.411 9 F N -2.310 117.604 119.950 -0.058 0.000 2.613 9 F HA 0.738 5.136 4.527 -0.216 0.000 0.310 9 F C -0.888 174.841 175.800 -0.118 0.000 1.085 9 F CA -1.478 56.474 58.000 -0.079 0.000 0.945 9 F CB 1.724 40.616 39.000 -0.181 0.000 1.298 9 F HN -0.296 nan 8.300 nan 0.000 0.455 10 D N 1.711 122.175 120.400 0.107 0.000 2.192 10 D HA 0.411 4.920 4.640 -0.217 0.000 0.246 10 D C -1.324 174.964 176.300 -0.020 0.000 1.042 10 D CA -0.047 53.899 54.000 -0.089 0.000 0.847 10 D CB 2.027 42.819 40.800 -0.012 0.000 1.186 10 D HN 0.870 nan 8.370 nan 0.000 0.461 11 C N 2.833 121.869 119.300 -0.440 0.000 2.397 11 C HA 0.341 4.670 4.460 -0.217 0.000 0.325 11 C C -0.368 174.403 174.990 -0.366 0.000 1.201 11 C CA -0.608 58.166 59.018 -0.406 0.000 1.377 11 C CB -0.042 27.220 27.740 -0.798 0.000 2.038 11 C HN 0.735 nan 8.230 nan 0.000 0.457 12 H N 4.336 123.302 119.070 -0.174 0.000 2.722 12 H HA 0.555 4.981 4.556 -0.217 0.000 0.328 12 H C -0.243 175.037 175.328 -0.080 0.000 1.067 12 H CA 0.242 56.216 56.048 -0.123 0.000 1.447 12 H CB 0.527 30.242 29.762 -0.078 0.000 1.469 12 H HN 0.686 nan 8.280 nan 0.000 0.544 13 I N 6.404 126.754 120.570 -0.367 0.000 2.342 13 I HA 0.095 4.134 4.170 -0.217 0.000 0.291 13 I C -0.268 175.798 176.117 -0.085 0.000 1.010 13 I CA -0.435 60.771 61.300 -0.156 0.000 1.308 13 I CB 1.068 38.953 38.000 -0.193 0.000 1.400 13 I HN 0.423 nan 8.210 nan 0.000 0.488 14 L N 6.530 127.822 121.223 0.115 0.000 2.315 14 L HA 0.167 4.377 4.340 -0.217 0.000 0.283 14 L C 0.697 177.659 176.870 0.153 0.000 1.089 14 L CA 0.077 55.040 54.840 0.205 0.000 0.833 14 L CB 0.470 42.657 42.059 0.213 0.000 1.170 14 L HN 0.673 nan 8.230 nan 0.000 0.442 15 D N 2.291 122.790 120.400 0.166 0.000 2.584 15 D HA -0.023 4.486 4.640 -0.217 0.000 0.254 15 D C 1.685 177.999 176.300 0.023 0.000 1.085 15 D CA 1.169 55.220 54.000 0.086 0.000 0.971 15 D CB 0.162 40.999 40.800 0.062 0.000 1.103 15 D HN 0.637 nan 8.370 nan 0.000 0.453 16 E N 0.522 120.676 120.200 -0.077 0.000 2.702 16 E HA 0.001 4.220 4.350 -0.217 0.000 0.362 16 E C 1.533 178.065 176.600 -0.114 0.000 0.828 16 E CA 1.387 57.671 56.400 -0.192 0.000 2.126 16 E CB -1.173 28.229 29.700 -0.498 0.000 0.917 16 E HN 0.302 nan 8.360 nan 0.000 0.571 17 G N -0.946 107.744 108.800 -0.185 0.000 4.144 17 G HA2 0.455 4.285 3.960 -0.217 0.000 0.297 17 G HA3 0.455 4.285 3.960 -0.217 0.000 0.297 17 G C -0.505 174.406 174.900 0.018 0.000 1.090 17 G CA -0.479 44.585 45.100 -0.059 0.000 0.870 17 G HN 0.196 nan 8.290 nan 0.000 0.532 18 F N 0.978 120.950 119.950 0.038 0.000 2.443 18 F HA 0.523 4.920 4.527 -0.217 0.000 0.353 18 F C 0.970 176.794 175.800 0.041 0.000 1.101 18 F CA -0.345 57.676 58.000 0.036 0.000 1.226 18 F CB 1.707 40.734 39.000 0.045 0.000 1.140 18 F HN -0.115 nan 8.300 nan 0.000 0.557 19 T N 1.472 116.178 114.554 0.253 0.000 2.938 19 T HA 0.590 4.809 4.350 -0.217 0.000 0.285 19 T C 1.007 175.752 174.700 0.075 0.000 1.028 19 T CA 0.013 62.194 62.100 0.135 0.000 1.005 19 T CB 1.574 70.507 68.868 0.107 0.000 1.157 19 T HN 0.620 nan 8.240 nan 0.000 0.550 20 A N 1.369 124.220 122.820 0.051 0.000 1.940 20 A HA -0.090 4.100 4.320 -0.217 0.000 0.219 20 A C 2.025 179.600 177.584 -0.015 0.000 1.176 20 A CA 1.857 53.902 52.037 0.013 0.000 0.631 20 A CB -0.560 18.449 19.000 0.016 0.000 0.814 20 A HN 0.883 nan 8.150 nan 0.000 0.446 21 K N -0.160 120.239 120.400 -0.002 0.000 2.057 21 K HA -0.150 4.040 4.320 -0.217 0.000 0.207 21 K C 1.485 178.055 176.600 -0.050 0.000 1.049 21 K CA 1.437 57.712 56.287 -0.019 0.000 0.931 21 K CB -0.310 32.190 32.500 0.000 0.000 0.714 21 K HN 0.424 nan 8.250 nan 0.000 0.440 22 D N 0.985 121.358 120.400 -0.045 0.000 2.144 22 D HA -0.135 4.375 4.640 -0.217 0.000 0.199 22 D C 1.899 178.049 176.300 -0.250 0.000 0.984 22 D CA 0.945 54.870 54.000 -0.124 0.000 0.834 22 D CB -0.049 40.696 40.800 -0.091 0.000 0.955 22 D HN 0.083 nan 8.370 nan 0.000 0.465 23 I N 0.895 121.328 120.570 -0.229 0.000 2.226 23 I HA -0.190 3.850 4.170 -0.217 0.000 0.245 23 I C 2.465 178.447 176.117 -0.225 0.000 1.100 23 I CA 0.512 61.638 61.300 -0.290 0.000 1.374 23 I CB -1.004 36.843 38.000 -0.255 0.000 1.057 23 I HN 0.040 nan 8.210 nan 0.000 0.413 24 L N 1.325 122.472 121.223 -0.127 0.000 1.989 24 L HA -0.242 3.968 4.340 -0.217 0.000 0.211 24 L C 2.096 178.893 176.870 -0.121 0.000 1.071 24 L CA 2.039 56.845 54.840 -0.058 0.000 0.749 24 L CB -0.923 41.097 42.059 -0.064 0.000 0.890 24 L HN 0.190 nan 8.230 nan 0.000 0.431 25 D N -0.897 119.414 120.400 -0.149 0.000 2.149 25 D HA -0.215 4.295 4.640 -0.217 0.000 0.198 25 D C 2.212 178.397 176.300 -0.192 0.000 0.990 25 D CA 1.295 55.200 54.000 -0.158 0.000 0.839 25 D CB -0.132 40.594 40.800 -0.122 0.000 0.948 25 D HN 0.549 nan 8.370 nan 0.000 0.460 26 Q N 0.306 119.964 119.800 -0.238 0.000 2.084 26 Q HA -0.121 4.089 4.340 -0.217 0.000 0.202 26 Q C 2.095 177.929 176.000 -0.277 0.000 0.978 26 Q CA 1.054 56.698 55.803 -0.265 0.000 0.844 26 Q CB -0.001 28.529 28.738 -0.347 0.000 0.898 26 Q HN 0.261 nan 8.270 nan 0.000 0.426 27 K N 0.312 120.512 120.400 -0.332 0.000 2.097 27 K HA -0.075 4.114 4.320 -0.217 0.000 0.205 27 K C 1.925 178.294 176.600 -0.385 0.000 1.050 27 K CA 0.893 56.914 56.287 -0.443 0.000 0.938 27 K CB 0.034 32.120 32.500 -0.690 0.000 0.718 27 K HN 0.178 nan 8.250 nan 0.000 0.442 28 I N 1.087 121.455 120.570 -0.336 0.000 2.439 28 I HA -0.181 3.858 4.170 -0.217 0.000 0.251 28 I C 0.759 176.790 176.117 -0.143 0.000 1.139 28 I CA 0.358 61.446 61.300 -0.353 0.000 1.438 28 I CB -0.142 37.541 38.000 -0.529 0.000 1.085 28 I HN 0.149 nan 8.210 nan 0.000 0.427 37 K N 1.538 122.042 120.400 0.173 0.000 3.162 37 K HA -0.122 4.068 4.320 -0.217 0.000 0.268 37 K C -1.102 175.614 176.600 0.194 0.000 1.062 37 K CA 0.645 57.075 56.287 0.239 0.000 0.769 37 K CB -1.077 31.434 32.500 0.018 0.000 1.274 37 K HN 0.226 nan 8.250 nan 0.000 0.478 38 D N 0.630 121.206 120.400 0.294 0.000 2.372 38 D HA 0.244 4.753 4.640 -0.217 0.000 0.243 38 D C 0.773 177.358 176.300 0.475 0.000 1.121 38 D CA 0.226 54.395 54.000 0.282 0.000 0.898 38 D CB 0.790 41.733 40.800 0.238 0.000 1.202 38 D HN 0.375 nan 8.370 nan 0.000 0.428 39 A N 1.442 124.464 122.820 0.337 0.000 2.507 39 A HA 0.395 4.584 4.320 -0.217 0.000 0.235 39 A C -0.262 177.553 177.584 0.385 0.000 1.070 39 A CA 0.267 52.509 52.037 0.341 0.000 0.768 39 A CB -0.289 18.794 19.000 0.138 0.000 1.011 39 A HN 0.511 nan 8.150 nan 0.000 0.502 40 F N -1.409 118.619 119.950 0.130 0.000 2.686 40 F HA 0.730 5.128 4.527 -0.216 0.000 0.311 40 F C -1.442 174.330 175.800 -0.046 0.000 1.128 40 F CA -1.555 56.493 58.000 0.080 0.000 0.946 40 F CB 0.871 40.013 39.000 0.236 0.000 1.336 40 F HN 0.451 nan 8.300 nan 0.000 0.457 41 Y N 0.630 121.006 120.300 0.127 0.000 2.487 41 Y HA 0.720 5.137 4.550 -0.221 0.000 0.337 41 Y C -0.546 175.402 175.900 0.079 0.000 1.076 41 Y CA -1.228 56.876 58.100 0.006 0.000 1.115 41 Y CB 2.262 40.732 38.460 0.016 0.000 1.235 41 Y HN 0.553 nan 8.280 nan 0.000 0.468 42 V N 2.548 122.549 119.914 0.145 0.000 2.409 42 V HA 0.714 4.704 4.120 -0.217 0.000 0.291 42 V C -0.605 175.367 176.094 -0.204 0.000 1.020 42 V CA -0.815 61.496 62.300 0.020 0.000 0.848 42 V CB 1.193 33.041 31.823 0.042 0.000 0.990 42 V HN 0.824 nan 8.190 nan 0.000 0.430 43 A N 3.273 125.822 122.820 -0.452 0.000 2.291 43 A HA 0.620 4.810 4.320 -0.217 0.000 0.311 43 A C -0.548 176.873 177.584 -0.271 0.000 1.224 43 A CA -0.471 51.128 52.037 -0.730 0.000 0.821 43 A CB 0.759 18.848 19.000 -1.518 0.000 1.172 43 A HN 0.731 nan 8.150 nan 0.000 0.494 44 D N 3.374 123.676 120.400 -0.163 0.000 2.441 44 D HA 0.278 4.788 4.640 -0.217 0.000 0.221 44 D C 0.957 177.271 176.300 0.023 0.000 1.156 44 D CA -0.225 53.765 54.000 -0.018 0.000 0.896 44 D CB 0.435 41.241 40.800 0.010 0.000 1.028 44 D HN 0.471 nan 8.370 nan 0.000 0.509 45 L N 2.710 123.972 121.223 0.066 0.000 2.191 45 L HA -0.017 4.193 4.340 -0.217 0.000 0.212 45 L C 2.371 179.301 176.870 0.100 0.000 1.103 45 L CA 1.034 55.919 54.840 0.074 0.000 0.769 45 L CB -0.206 41.909 42.059 0.094 0.000 0.908 45 L HN 0.462 nan 8.230 nan 0.000 0.438 46 G N -0.280 108.591 108.800 0.118 0.000 2.448 46 G HA2 -0.315 3.515 3.960 -0.217 0.000 0.219 46 G HA3 -0.315 3.515 3.960 -0.217 0.000 0.219 46 G C 1.186 176.142 174.900 0.093 0.000 1.127 46 G CA 0.979 46.151 45.100 0.120 0.000 0.766 46 G HN 0.352 nan 8.290 nan 0.000 0.552 47 D N 0.261 120.704 120.400 0.072 0.000 2.183 47 D HA -0.020 4.490 4.640 -0.217 0.000 0.203 47 D C 2.468 178.799 176.300 0.052 0.000 0.969 47 D CA 0.407 54.439 54.000 0.052 0.000 0.842 47 D CB -0.129 40.695 40.800 0.040 0.000 0.957 47 D HN 0.372 nan 8.370 nan 0.000 0.484 48 I N 0.125 120.737 120.570 0.070 0.000 2.315 48 I HA -0.183 3.857 4.170 -0.217 0.000 0.248 48 I C 2.433 178.644 176.117 0.157 0.000 1.117 48 I CA 0.531 61.892 61.300 0.102 0.000 1.404 48 I CB -0.143 37.886 38.000 0.049 0.000 1.071 48 I HN 0.142 nan 8.210 nan 0.000 0.419 49 L N 0.841 122.141 121.223 0.129 0.000 2.109 49 L HA -0.211 3.999 4.340 -0.217 0.000 0.207 49 L C 2.653 179.629 176.870 0.176 0.000 1.086 49 L CA 1.379 56.316 54.840 0.162 0.000 0.760 49 L CB -0.267 41.868 42.059 0.127 0.000 0.910 49 L HN 0.216 nan 8.230 nan 0.000 0.437 50 K N -0.162 120.312 120.400 0.122 0.000 2.032 50 K HA -0.223 3.966 4.320 -0.217 0.000 0.209 50 K C 2.130 178.786 176.600 0.093 0.000 1.048 50 K CA 1.286 57.632 56.287 0.097 0.000 0.927 50 K CB 0.122 32.660 32.500 0.064 0.000 0.712 50 K HN 0.084 nan 8.250 nan 0.000 0.441 51 K N 0.014 120.439 120.400 0.042 0.000 2.057 51 K HA -0.195 3.994 4.320 -0.217 0.000 0.207 51 K C 2.144 178.836 176.600 0.154 0.000 1.049 51 K CA 1.604 57.844 56.287 -0.078 0.000 0.931 51 K CB -0.621 31.638 32.500 -0.401 0.000 0.714 51 K HN 0.386 nan 8.250 nan 0.000 0.440 52 H N 1.058 120.255 119.070 0.211 0.000 2.353 52 H HA 0.028 4.454 4.556 -0.218 0.000 0.300 52 H C 2.013 177.496 175.328 0.259 0.000 1.090 52 H CA 1.474 57.718 56.048 0.326 0.000 1.327 52 H CB -0.199 29.742 29.762 0.297 0.000 1.383 52 H HN 0.017 nan 8.280 nan 0.000 0.508 53 L N -0.252 121.071 121.223 0.167 0.000 2.046 53 L HA -0.162 4.048 4.340 -0.217 0.000 0.208 53 L C 2.769 179.696 176.870 0.095 0.000 1.077 53 L CA 1.607 56.499 54.840 0.088 0.000 0.747 53 L CB -0.402 41.718 42.059 0.103 0.000 0.896 53 L HN 0.263 nan 8.230 nan 0.000 0.432 54 R N -0.313 120.278 120.500 0.151 0.000 2.096 54 R HA -0.236 3.974 4.340 -0.217 0.000 0.235 54 R C 2.349 178.800 176.300 0.252 0.000 1.127 54 R CA 1.575 57.792 56.100 0.196 0.000 0.968 54 R CB -0.374 30.062 30.300 0.227 0.000 0.861 54 R HN 0.503 nan 8.270 nan 0.000 0.440 55 W N 1.325 122.651 121.300 0.043 0.000 2.379 55 W HA -0.169 4.359 4.660 -0.219 0.000 0.307 55 W C 1.461 177.932 176.519 -0.081 0.000 1.200 55 W CA 1.137 58.459 57.345 -0.037 0.000 1.297 55 W CB -0.409 28.942 29.460 -0.181 0.000 1.140 55 W HN 0.151 nan 8.180 nan 0.000 0.507 56 L N 0.845 122.147 121.223 0.132 0.000 2.079 56 L HA -0.251 3.959 4.340 -0.217 0.000 0.210 56 L C 2.779 179.633 176.870 -0.026 0.000 1.081 56 L CA 1.458 56.320 54.840 0.036 0.000 0.752 56 L CB -0.928 41.107 42.059 -0.041 0.000 0.896 56 L HN -0.141 nan 8.230 nan 0.000 0.433 57 K N 0.599 120.989 120.400 -0.017 0.000 2.062 57 K HA -0.103 4.087 4.320 -0.217 0.000 0.205 57 K C 2.040 178.575 176.600 -0.108 0.000 1.051 57 K CA 1.501 57.765 56.287 -0.038 0.000 0.941 57 K CB 0.012 32.511 32.500 -0.002 0.000 0.719 57 K HN 0.253 nan 8.250 nan 0.000 0.440 58 A N 0.595 123.316 122.820 -0.165 0.000 1.970 58 A HA 0.066 4.256 4.320 -0.217 0.000 0.216 58 A C 1.235 178.554 177.584 -0.442 0.000 1.170 58 A CA 0.688 52.533 52.037 -0.320 0.000 0.645 58 A CB 0.113 18.840 19.000 -0.454 0.000 0.816 58 A HN 0.277 nan 8.150 nan 0.000 0.447 59 L N 0.174 121.091 121.223 -0.510 0.000 2.551 59 L HA 0.238 4.448 4.340 -0.217 0.000 0.248 59 L C -1.929 174.783 176.870 -0.264 0.000 1.509 59 L CA -1.217 53.322 54.840 -0.503 0.000 0.842 59 L CB 1.802 43.298 42.059 -0.937 0.000 1.087 59 L HN 0.119 nan 8.230 nan 0.000 0.512 60 P HA -0.145 nan 4.420 nan 0.000 0.221 60 P C 0.968 178.270 177.300 0.003 0.000 1.145 60 P CA 1.159 64.231 63.100 -0.047 0.000 0.795 60 P CB 0.177 31.851 31.700 -0.043 0.000 0.775 61 R N -0.595 119.899 120.500 -0.010 0.000 2.317 61 R HA 0.216 4.425 4.340 -0.217 0.000 0.208 61 R C 0.006 176.347 176.300 0.069 0.000 0.914 61 R CA 0.017 56.135 56.100 0.031 0.000 1.060 61 R CB 0.400 30.711 30.300 0.018 0.000 1.015 61 R HN 0.063 nan 8.270 nan 0.000 0.498 62 V N 1.360 121.334 119.914 0.100 0.000 2.378 62 V HA 0.181 4.171 4.120 -0.217 0.000 0.288 62 V C 0.049 176.382 176.094 0.398 0.000 1.016 62 V CA -0.719 61.704 62.300 0.206 0.000 0.840 62 V CB 1.765 33.681 31.823 0.155 0.000 0.994 62 V HN 0.029 nan 8.190 nan 0.000 0.431 63 T N 8.489 123.236 114.554 0.322 0.000 2.761 63 T HA 0.292 4.511 4.350 -0.217 0.000 0.296 63 T C -2.392 172.501 174.700 0.321 0.000 0.934 63 T CA -0.747 61.538 62.100 0.308 0.000 1.091 63 T CB 1.080 70.123 68.868 0.293 0.000 0.896 63 T HN 0.483 nan 8.240 nan 0.000 0.515 64 P HA 0.351 nan 4.420 nan 0.000 0.287 64 P C -1.064 176.174 177.300 -0.103 0.000 1.281 64 P CA -0.600 62.403 63.100 -0.160 0.000 0.781 64 P CB 0.438 31.692 31.700 -0.743 0.000 0.903 65 F N 3.257 123.105 119.950 -0.170 0.000 2.293 65 F HA 0.228 4.624 4.527 -0.218 0.000 0.370 65 F C 0.722 176.435 175.800 -0.145 0.000 1.090 65 F CA -0.987 56.903 58.000 -0.184 0.000 1.133 65 F CB 0.121 39.072 39.000 -0.081 0.000 1.360 65 F HN 0.284 nan 8.300 nan 0.000 0.489 66 Y N 3.066 123.169 120.300 -0.327 0.000 2.717 66 Y HA 0.289 4.709 4.550 -0.217 0.000 0.330 66 Y C 0.274 176.192 175.900 0.030 0.000 1.217 66 Y CA -0.873 57.113 58.100 -0.191 0.000 1.506 66 Y CB 0.495 38.731 38.460 -0.373 0.000 1.268 66 Y HN 0.626 nan 8.280 nan 0.000 0.561 67 A N 7.024 129.509 122.820 -0.559 0.000 2.539 67 A HA 0.338 4.527 4.320 -0.217 0.000 0.306 67 A C 0.899 177.972 177.584 -0.852 0.000 1.392 67 A CA -0.273 51.489 52.037 -0.458 0.000 1.060 67 A CB -0.533 18.339 19.000 -0.213 0.000 1.134 67 A HN 0.892 nan 8.150 nan 0.000 0.542 68 V N 3.625 123.247 119.914 -0.486 0.000 2.380 68 V HA -0.349 3.641 4.120 -0.217 0.000 0.251 68 V C 2.636 178.609 176.094 -0.202 0.000 1.063 68 V CA 2.567 64.723 62.300 -0.240 0.000 1.055 68 V CB -0.771 31.051 31.823 -0.001 0.000 0.657 68 V HN 1.046 nan 8.190 nan 0.000 0.455 69 K N -0.233 120.064 120.400 -0.173 0.000 2.211 69 K HA -0.231 3.958 4.320 -0.217 0.000 0.204 69 K C 2.231 178.723 176.600 -0.180 0.000 1.047 69 K CA 1.741 57.966 56.287 -0.103 0.000 0.935 69 K CB -1.156 31.341 32.500 -0.005 0.000 0.728 69 K HN 0.476 nan 8.250 nan 0.000 0.452 70 C N 1.290 120.369 119.300 -0.368 0.000 2.413 70 C HA -0.033 4.296 4.460 -0.217 0.000 0.276 70 C C 0.520 175.199 174.990 -0.519 0.000 1.248 70 C CA 0.896 59.439 59.018 -0.791 0.000 1.742 70 C CB -1.031 26.320 27.740 -0.648 0.000 2.017 70 C HN 0.677 nan 8.230 nan 0.000 0.481 71 N N -0.282 118.280 118.700 -0.230 0.000 2.752 71 N HA 0.114 4.723 4.740 -0.217 0.000 0.268 71 N C -1.052 174.460 175.510 0.002 0.000 1.190 71 N CA 0.034 52.988 53.050 -0.160 0.000 0.897 71 N CB 0.848 39.203 38.487 -0.219 0.000 1.515 71 N HN 0.549 nan 8.380 nan 0.000 0.567 72 D N 0.650 121.022 120.400 -0.048 0.000 2.358 72 D HA 0.078 4.587 4.640 -0.217 0.000 0.224 72 D C -0.391 175.892 176.300 -0.028 0.000 1.123 72 D CA -0.116 53.876 54.000 -0.013 0.000 0.833 72 D CB -0.085 40.690 40.800 -0.043 0.000 0.946 72 D HN 0.117 nan 8.370 nan 0.000 0.505 73 S N 1.062 116.746 115.700 -0.028 0.000 2.563 73 S HA -0.033 4.306 4.470 -0.217 0.000 0.294 73 S C 1.283 175.843 174.600 -0.065 0.000 1.279 73 S CA -0.382 57.816 58.200 -0.004 0.000 1.069 73 S CB 1.730 64.994 63.200 0.107 0.000 0.828 73 S HN 0.302 nan 8.310 nan 0.000 0.497 74 R N 2.896 123.351 120.500 -0.076 0.000 2.103 74 R HA -0.209 4.001 4.340 -0.217 0.000 0.242 74 R C 2.272 178.432 176.300 -0.234 0.000 1.142 74 R CA 1.715 57.751 56.100 -0.107 0.000 0.960 74 R CB -0.573 29.704 30.300 -0.038 0.000 0.858 74 R HN 0.780 nan 8.270 nan 0.000 0.439 75 A N 0.926 123.430 122.820 -0.528 0.000 1.933 75 A HA -0.141 4.049 4.320 -0.217 0.000 0.218 75 A C 2.002 179.160 177.584 -0.710 0.000 1.175 75 A CA 1.196 52.517 52.037 -1.195 0.000 0.628 75 A CB -0.365 17.081 19.000 -2.590 0.000 0.814 75 A HN 0.270 nan 8.150 nan 0.000 0.444 76 I N -0.121 120.207 120.570 -0.403 0.000 2.202 76 I HA -0.154 3.886 4.170 -0.217 0.000 0.242 76 I C 2.525 178.499 176.117 -0.238 0.000 1.091 76 I CA 1.080 62.232 61.300 -0.246 0.000 1.368 76 I CB -1.419 36.520 38.000 -0.101 0.000 1.058 76 I HN 0.145 nan 8.210 nan 0.000 0.410 77 V N 0.254 120.063 119.914 -0.174 0.000 2.427 77 V HA -0.235 3.755 4.120 -0.217 0.000 0.248 77 V C 2.749 178.777 176.094 -0.111 0.000 1.051 77 V CA 1.900 64.125 62.300 -0.125 0.000 1.048 77 V CB -0.842 30.880 31.823 -0.169 0.000 0.666 77 V HN 0.456 nan 8.190 nan 0.000 0.456 78 S N -0.187 115.447 115.700 -0.109 0.000 2.356 78 S HA -0.236 4.103 4.470 -0.217 0.000 0.223 78 S C 2.100 176.706 174.600 0.011 0.000 1.032 78 S CA 2.432 60.624 58.200 -0.014 0.000 1.005 78 S CB -0.438 62.829 63.200 0.112 0.000 0.867 78 S HN 0.665 nan 8.310 nan 0.000 0.449 79 T N 2.770 117.301 114.554 -0.039 0.000 2.708 79 T HA 0.008 4.227 4.350 -0.217 0.000 0.266 79 T C 1.766 176.408 174.700 -0.098 0.000 1.037 79 T CA 1.616 63.697 62.100 -0.032 0.000 1.146 79 T CB -0.478 68.349 68.868 -0.069 0.000 0.865 79 T HN 0.328 nan 8.240 nan 0.000 0.435 80 L N 0.669 121.792 121.223 -0.167 0.000 2.083 80 L HA -0.086 4.124 4.340 -0.217 0.000 0.209 80 L C 3.015 179.799 176.870 -0.144 0.000 1.083 80 L CA 1.139 55.808 54.840 -0.285 0.000 0.752 80 L CB -0.654 41.151 42.059 -0.423 0.000 0.899 80 L HN 0.245 nan 8.230 nan 0.000 0.433 81 A N 0.096 122.989 122.820 0.122 0.000 1.877 81 A HA -0.204 3.986 4.320 -0.217 0.000 0.216 81 A C 2.547 180.130 177.584 -0.002 0.000 1.186 81 A CA 1.802 53.937 52.037 0.163 0.000 0.620 81 A CB -0.824 18.254 19.000 0.131 0.000 0.822 81 A HN 0.394 nan 8.150 nan 0.000 0.443 82 A N 0.529 123.339 122.820 -0.017 0.000 1.940 82 A HA -0.121 4.068 4.320 -0.217 0.000 0.219 82 A C 2.023 179.562 177.584 -0.074 0.000 1.176 82 A CA 1.602 53.621 52.037 -0.030 0.000 0.631 82 A CB -0.798 18.203 19.000 0.001 0.000 0.814 82 A HN 1.054 nan 8.150 nan 0.000 0.446 83 I N -4.766 115.718 120.570 -0.144 0.000 3.684 83 I HA 0.419 4.459 4.170 -0.217 0.000 0.304 83 I C 1.142 177.109 176.117 -0.251 0.000 1.278 83 I CA 0.818 61.997 61.300 -0.201 0.000 1.272 83 I CB -0.222 37.611 38.000 -0.277 0.000 1.029 83 I HN 0.401 nan 8.210 nan 0.000 0.458 84 G N 2.091 110.757 108.800 -0.224 0.000 2.148 84 G HA2 -0.250 3.579 3.960 -0.217 0.000 0.203 84 G HA3 -0.250 3.579 3.960 -0.217 0.000 0.203 84 G C 0.349 175.080 174.900 -0.281 0.000 0.993 84 G CA 0.210 45.202 45.100 -0.181 0.000 0.661 84 G HN 0.731 nan 8.290 nan 0.000 0.518 85 T N -0.866 113.407 114.554 -0.468 0.000 2.813 85 T HA 0.630 4.850 4.350 -0.217 0.000 0.297 85 T C 1.181 175.388 174.700 -0.820 0.000 1.036 85 T CA 0.594 62.313 62.100 -0.636 0.000 1.044 85 T CB 1.841 70.197 68.868 -0.854 0.000 0.993 85 T HN 1.421 nan 8.240 nan 0.000 0.535 86 G N -0.167 107.997 108.800 -1.060 0.000 2.537 86 G HA2 0.606 4.436 3.960 -0.217 0.000 0.297 86 G HA3 0.606 4.436 3.960 -0.217 0.000 0.297 86 G C -1.330 172.798 174.900 -1.288 0.000 1.310 86 G CA -1.037 43.251 45.100 -1.352 0.000 1.027 86 G HN 0.628 nan 8.290 nan 0.000 0.505 87 F N -0.817 119.028 119.950 -0.175 0.000 2.556 87 F HA 0.323 4.718 4.527 -0.219 0.000 0.314 87 F C -0.584 175.355 175.800 0.232 0.000 1.106 87 F CA -0.983 57.056 58.000 0.065 0.000 0.911 87 F CB 2.563 41.579 39.000 0.027 0.000 1.190 87 F HN 0.327 nan 8.300 nan 0.000 0.448 88 D N 2.817 123.390 120.400 0.288 0.000 2.412 88 D HA 0.374 4.884 4.640 -0.217 0.000 0.224 88 D C -1.126 175.243 176.300 0.116 0.000 1.093 88 D CA -0.017 54.091 54.000 0.179 0.000 0.850 88 D CB 0.662 41.508 40.800 0.078 0.000 1.046 88 D HN 0.439 nan 8.370 nan 0.000 0.507 89 C N 3.062 122.434 119.300 0.119 0.000 2.411 89 C HA 0.834 5.164 4.460 -0.217 0.000 0.330 89 C C 1.248 176.287 174.990 0.081 0.000 1.224 89 C CA -0.507 58.540 59.018 0.050 0.000 1.770 89 C CB 0.913 28.646 27.740 -0.011 0.000 2.297 89 C HN 0.787 nan 8.230 nan 0.000 0.507 90 A N 1.509 124.359 122.820 0.051 0.000 2.469 90 A HA 0.531 4.721 4.320 -0.217 0.000 0.245 90 A C 0.558 178.248 177.584 0.178 0.000 1.221 90 A CA 0.324 52.453 52.037 0.154 0.000 0.946 90 A CB 0.004 19.045 19.000 0.068 0.000 1.049 90 A HN 1.042 nan 8.150 nan 0.000 0.529 91 S N -1.625 114.067 115.700 -0.013 0.000 2.625 91 S HA 0.427 4.766 4.470 -0.217 0.000 0.271 91 S C 0.458 174.935 174.600 -0.205 0.000 1.161 91 S CA -0.008 58.165 58.200 -0.046 0.000 0.820 91 S CB 1.424 64.610 63.200 -0.023 0.000 1.137 91 S HN 0.165 nan 8.310 nan 0.000 0.470 92 K N 0.364 120.649 120.400 -0.192 0.000 2.063 92 K HA -0.125 4.064 4.320 -0.217 0.000 0.208 92 K C 1.649 178.067 176.600 -0.303 0.000 1.048 92 K CA 2.232 58.327 56.287 -0.322 0.000 0.928 92 K CB -0.909 31.342 32.500 -0.414 0.000 0.713 92 K HN 0.693 nan 8.250 nan 0.000 0.442 93 T N 1.149 115.577 114.554 -0.210 0.000 2.746 93 T HA -0.116 4.103 4.350 -0.217 0.000 0.267 93 T C 1.458 176.079 174.700 -0.131 0.000 1.039 93 T CA 1.571 63.574 62.100 -0.163 0.000 1.142 93 T CB -0.135 68.664 68.868 -0.115 0.000 0.866 93 T HN 0.404 nan 8.240 nan 0.000 0.444 94 E N 0.407 120.536 120.200 -0.119 0.000 2.072 94 E HA -0.045 4.174 4.350 -0.217 0.000 0.191 94 E C 2.181 178.716 176.600 -0.109 0.000 0.985 94 E CA 0.846 57.185 56.400 -0.101 0.000 0.801 94 E CB -0.223 29.431 29.700 -0.077 0.000 0.750 94 E HN 0.485 nan 8.360 nan 0.000 0.452 95 I N 1.182 121.679 120.570 -0.123 0.000 2.226 95 I HA -0.300 3.740 4.170 -0.217 0.000 0.245 95 I C 2.451 178.551 176.117 -0.028 0.000 1.100 95 I CA 1.201 62.458 61.300 -0.071 0.000 1.374 95 I CB -0.247 37.726 38.000 -0.045 0.000 1.057 95 I HN 0.108 nan 8.210 nan 0.000 0.413 96 Q N 0.190 119.966 119.800 -0.041 0.000 2.124 96 Q HA -0.235 3.975 4.340 -0.217 0.000 0.202 96 Q C 2.284 178.249 176.000 -0.058 0.000 0.977 96 Q CA 1.376 57.167 55.803 -0.021 0.000 0.850 96 Q CB -0.249 28.443 28.738 -0.078 0.000 0.901 96 Q HN 0.397 nan 8.270 nan 0.000 0.429 97 L N 0.188 121.355 121.223 -0.093 0.000 1.989 97 L HA -0.172 4.038 4.340 -0.217 0.000 0.211 97 L C 2.122 178.893 176.870 -0.164 0.000 1.071 97 L CA 1.603 56.375 54.840 -0.115 0.000 0.749 97 L CB -0.565 41.422 42.059 -0.119 0.000 0.890 97 L HN -0.023 nan 8.230 nan 0.000 0.431 98 V N -0.356 119.430 119.914 -0.215 0.000 2.358 98 V HA -0.284 3.706 4.120 -0.217 0.000 0.246 98 V C 2.559 178.535 176.094 -0.197 0.000 1.047 98 V CA 2.035 64.133 62.300 -0.336 0.000 1.035 98 V CB -0.676 30.915 31.823 -0.386 0.000 0.658 98 V HN 0.570 nan 8.190 nan 0.000 0.452 99 Q N -0.009 119.731 119.800 -0.101 0.000 2.230 99 Q HA -0.074 4.136 4.340 -0.217 0.000 0.202 99 Q C 2.320 178.290 176.000 -0.050 0.000 0.963 99 Q CA 1.327 57.099 55.803 -0.052 0.000 0.866 99 Q CB -0.416 28.316 28.738 -0.011 0.000 0.931 99 Q HN 0.713 nan 8.270 nan 0.000 0.452 100 G N 0.757 109.524 108.800 -0.055 0.000 2.471 100 G HA2 -0.156 3.673 3.960 -0.217 0.000 0.219 100 G HA3 -0.156 3.673 3.960 -0.217 0.000 0.219 100 G C 1.192 176.060 174.900 -0.053 0.000 1.125 100 G CA 0.295 45.368 45.100 -0.045 0.000 0.775 100 G HN 0.199 nan 8.290 nan 0.000 0.548 101 L N 0.109 121.281 121.223 -0.084 0.000 2.611 101 L HA 0.307 4.516 4.340 -0.217 0.000 0.229 101 L C 1.854 178.689 176.870 -0.059 0.000 1.137 101 L CA 0.400 55.194 54.840 -0.078 0.000 0.901 101 L CB 0.279 42.262 42.059 -0.126 0.000 1.098 101 L HN 0.315 nan 8.230 nan 0.000 0.456 102 G N -0.101 108.669 108.800 -0.049 0.000 2.141 102 G HA2 -0.237 3.592 3.960 -0.217 0.000 0.242 102 G HA3 -0.237 3.592 3.960 -0.217 0.000 0.242 102 G C 0.179 175.066 174.900 -0.023 0.000 0.982 102 G CA -0.015 45.068 45.100 -0.029 0.000 0.662 102 G HN 0.091 nan 8.290 nan 0.000 0.527 103 V N 2.569 122.461 119.914 -0.038 0.000 2.530 103 V HA 0.424 4.413 4.120 -0.217 0.000 0.282 103 V C -1.085 175.017 176.094 0.014 0.000 1.048 103 V CA -1.230 61.070 62.300 0.000 0.000 0.997 103 V CB 1.202 33.023 31.823 -0.002 0.000 0.987 103 V HN 0.217 nan 8.190 nan 0.000 0.477 104 P HA 0.176 nan 4.420 nan 0.000 0.272 104 P C 0.580 177.913 177.300 0.056 0.000 1.223 104 P CA -0.227 62.892 63.100 0.033 0.000 0.784 104 P CB 0.878 32.597 31.700 0.032 0.000 0.923 105 A N 2.120 124.971 122.820 0.051 0.000 1.978 105 A HA -0.214 3.976 4.320 -0.217 0.000 0.220 105 A C 2.189 179.839 177.584 0.110 0.000 1.170 105 A CA 2.289 54.369 52.037 0.072 0.000 0.636 105 A CB -1.729 17.302 19.000 0.052 0.000 0.810 105 A HN 0.604 nan 8.150 nan 0.000 0.448 106 E N 0.029 120.292 120.200 0.104 0.000 2.333 106 E HA -0.139 4.081 4.350 -0.217 0.000 0.198 106 E C 1.864 178.568 176.600 0.175 0.000 1.007 106 E CA 1.266 57.743 56.400 0.129 0.000 0.845 106 E CB -0.627 29.133 29.700 0.099 0.000 0.766 106 E HN 0.755 nan 8.360 nan 0.000 0.507 107 R N -0.625 119.957 120.500 0.136 0.000 2.426 107 R HA 0.292 4.502 4.340 -0.217 0.000 0.263 107 R C -0.544 175.873 176.300 0.194 0.000 0.961 107 R CA -0.116 56.027 56.100 0.072 0.000 1.086 107 R CB 0.722 31.012 30.300 -0.017 0.000 1.186 107 R HN 0.239 nan 8.270 nan 0.000 0.537 108 V N 1.282 121.386 119.914 0.317 0.000 2.604 108 V HA 0.376 4.366 4.120 -0.217 0.000 0.305 108 V C -0.408 175.904 176.094 0.362 0.000 1.043 108 V CA -0.960 61.551 62.300 0.352 0.000 0.888 108 V CB 2.485 34.436 31.823 0.213 0.000 0.995 108 V HN 0.133 nan 8.190 nan 0.000 0.429 109 I N 4.294 125.068 120.570 0.341 0.000 2.378 109 I HA 0.430 4.470 4.170 -0.217 0.000 0.291 109 I C -1.175 175.061 176.117 0.199 0.000 0.992 109 I CA -0.756 60.634 61.300 0.150 0.000 1.154 109 I CB 1.239 39.179 38.000 -0.100 0.000 1.315 109 I HN 0.725 nan 8.210 nan 0.000 0.448 110 Y N 8.089 128.414 120.300 0.043 0.000 2.714 110 Y HA 0.474 4.893 4.550 -0.219 0.000 0.333 110 Y C 0.252 176.143 175.900 -0.015 0.000 1.220 110 Y CA -1.611 56.510 58.100 0.035 0.000 1.513 110 Y CB 0.369 38.867 38.460 0.064 0.000 1.435 110 Y HN 0.602 nan 8.280 nan 0.000 0.489 111 A N 4.531 127.440 122.820 0.148 0.000 3.197 111 A HA 0.183 4.372 4.320 -0.217 0.000 0.263 111 A C 0.095 177.613 177.584 -0.110 0.000 1.524 111 A CA -0.347 51.673 52.037 -0.029 0.000 1.176 111 A CB -0.853 18.107 19.000 -0.067 0.000 1.096 111 A HN 0.573 nan 8.150 nan 0.000 0.655 112 N N 0.720 119.353 118.700 -0.112 0.000 2.479 112 N HA 0.382 4.991 4.740 -0.217 0.000 0.261 112 N C -2.580 172.787 175.510 -0.240 0.000 0.979 112 N CA -2.205 50.731 53.050 -0.189 0.000 0.930 112 N CB 2.102 40.581 38.487 -0.013 0.000 1.172 112 N HN -0.055 nan 8.380 nan 0.000 0.499 113 P HA 0.152 nan 4.420 nan 0.000 0.229 113 P C -0.297 177.011 177.300 0.013 0.000 1.160 113 P CA 0.561 63.585 63.100 -0.127 0.000 0.777 113 P CB 0.327 31.944 31.700 -0.137 0.000 0.814 114 C N 0.940 120.276 119.300 0.061 0.000 2.816 114 C HA 0.351 4.681 4.460 -0.217 0.000 0.255 114 C C 0.195 175.223 174.990 0.064 0.000 1.141 114 C CA -0.820 58.264 59.018 0.111 0.000 1.554 114 C CB -0.768 27.109 27.740 0.229 0.000 1.778 114 C HN 0.099 nan 8.230 nan 0.000 0.429 115 K N 1.168 121.568 120.400 0.001 0.000 2.159 115 K HA 0.413 4.602 4.320 -0.217 0.000 0.266 115 K C -0.039 176.592 176.600 0.051 0.000 0.975 115 K CA -0.320 55.972 56.287 0.009 0.000 0.865 115 K CB 1.375 33.793 32.500 -0.136 0.000 1.087 115 K HN 0.587 nan 8.250 nan 0.000 0.446 116 Q N 1.815 121.666 119.800 0.086 0.000 2.315 116 Q HA -0.051 4.159 4.340 -0.217 0.000 0.289 116 Q C 0.759 176.809 176.000 0.085 0.000 1.044 116 Q CA -0.090 55.760 55.803 0.078 0.000 0.920 116 Q CB 0.794 29.578 28.738 0.077 0.000 1.214 116 Q HN 0.539 nan 8.270 nan 0.000 0.392 117 V N 2.956 122.909 119.914 0.065 0.000 2.332 117 V HA -0.324 3.665 4.120 -0.217 0.000 0.248 117 V C 2.212 178.357 176.094 0.084 0.000 1.055 117 V CA 2.279 64.619 62.300 0.067 0.000 1.038 117 V CB -0.835 31.017 31.823 0.049 0.000 0.651 117 V HN 0.996 nan 8.190 nan 0.000 0.450 118 S N -0.266 115.481 115.700 0.078 0.000 2.399 118 S HA -0.293 4.047 4.470 -0.217 0.000 0.231 118 S C 1.858 176.537 174.600 0.131 0.000 1.022 118 S CA 1.584 59.836 58.200 0.086 0.000 0.983 118 S CB -0.476 62.762 63.200 0.063 0.000 0.803 118 S HN 0.719 nan 8.310 nan 0.000 0.480 119 Q N 0.596 120.485 119.800 0.149 0.000 2.172 119 Q HA 0.128 4.337 4.340 -0.217 0.000 0.200 119 Q C 2.256 178.460 176.000 0.339 0.000 0.964 119 Q CA 1.203 57.138 55.803 0.220 0.000 0.855 119 Q CB -0.383 28.478 28.738 0.205 0.000 0.918 119 Q HN 0.623 nan 8.270 nan 0.000 0.444 120 I N 1.005 121.743 120.570 0.280 0.000 2.226 120 I HA -0.291 3.748 4.170 -0.217 0.000 0.245 120 I C 2.125 178.348 176.117 0.176 0.000 1.100 120 I CA 1.275 62.738 61.300 0.272 0.000 1.374 120 I CB -0.228 37.862 38.000 0.151 0.000 1.057 120 I HN 0.128 nan 8.210 nan 0.000 0.413 121 K N -0.042 120.427 120.400 0.116 0.000 2.097 121 K HA -0.236 3.954 4.320 -0.217 0.000 0.206 121 K C 2.195 178.807 176.600 0.021 0.000 1.049 121 K CA 1.602 57.911 56.287 0.037 0.000 0.933 121 K CB -0.376 32.152 32.500 0.046 0.000 0.717 121 K HN 0.261 nan 8.250 nan 0.000 0.442 122 Y N 1.559 121.861 120.300 0.003 0.000 2.145 122 Y HA -0.277 4.143 4.550 -0.216 0.000 0.286 122 Y C 2.296 178.174 175.900 -0.037 0.000 1.145 122 Y CA 1.563 59.651 58.100 -0.019 0.000 1.148 122 Y CB -0.337 38.112 38.460 -0.017 0.000 0.981 122 Y HN 0.049 nan 8.280 nan 0.000 0.507 123 A N 0.389 123.255 122.820 0.077 0.000 1.877 123 A HA -0.133 4.056 4.320 -0.217 0.000 0.216 123 A C 2.428 179.910 177.584 -0.170 0.000 1.186 123 A CA 1.958 54.011 52.037 0.026 0.000 0.620 123 A CB -1.565 17.627 19.000 0.319 0.000 0.822 123 A HN 0.605 nan 8.150 nan 0.000 0.443 124 A N -0.483 122.091 122.820 -0.410 0.000 1.908 124 A HA -0.119 4.071 4.320 -0.217 0.000 0.218 124 A C 2.416 179.790 177.584 -0.350 0.000 1.181 124 A CA 2.196 53.790 52.037 -0.738 0.000 0.627 124 A CB -0.937 17.569 19.000 -0.825 0.000 0.818 124 A HN 0.463 nan 8.150 nan 0.000 0.445 125 S N 0.109 115.634 115.700 -0.293 0.000 2.423 125 S HA -0.072 4.267 4.470 -0.217 0.000 0.231 125 S C 1.348 175.785 174.600 -0.272 0.000 1.014 125 S CA 1.011 59.058 58.200 -0.254 0.000 0.965 125 S CB -0.280 62.764 63.200 -0.260 0.000 0.785 125 S HN 0.662 nan 8.310 nan 0.000 0.495 126 N N 0.164 118.660 118.700 -0.340 0.000 2.214 126 N HA 0.172 4.781 4.740 -0.217 0.000 0.214 126 N C 0.923 176.353 175.510 -0.133 0.000 1.132 126 N CA 0.567 53.452 53.050 -0.276 0.000 0.856 126 N CB 0.985 39.212 38.487 -0.433 0.000 1.020 126 N HN 0.461 nan 8.380 nan 0.000 0.509 127 G N 0.771 109.513 108.800 -0.097 0.000 2.148 127 G HA2 -0.262 3.568 3.960 -0.217 0.000 0.254 127 G HA3 -0.262 3.568 3.960 -0.217 0.000 0.254 127 G C 0.069 175.002 174.900 0.054 0.000 0.981 127 G CA -0.034 45.059 45.100 -0.012 0.000 0.670 127 G HN 0.188 nan 8.290 nan 0.000 0.528 128 V N 1.618 121.575 119.914 0.072 0.000 2.372 128 V HA 0.238 4.228 4.120 -0.217 0.000 0.261 128 V C 1.236 177.501 176.094 0.285 0.000 1.055 128 V CA 0.126 62.517 62.300 0.153 0.000 0.930 128 V CB 1.394 33.298 31.823 0.135 0.000 1.031 128 V HN 0.369 nan 8.190 nan 0.000 0.479 129 Q N 2.966 122.892 119.800 0.210 0.000 2.339 129 Q HA 0.225 4.435 4.340 -0.217 0.000 0.205 129 Q C 0.766 176.784 176.000 0.030 0.000 0.925 129 Q CA 0.448 56.342 55.803 0.153 0.000 0.898 129 Q CB 0.428 29.226 28.738 0.101 0.000 1.013 129 Q HN 0.707 nan 8.270 nan 0.000 0.504 130 M N 1.447 121.093 119.600 0.077 0.000 2.084 130 M HA 0.348 4.698 4.480 -0.217 0.000 0.351 130 M C -1.153 175.177 176.300 0.048 0.000 1.240 130 M CA 0.185 55.501 55.300 0.026 0.000 1.083 130 M CB 0.401 33.015 32.600 0.022 0.000 1.593 130 M HN -0.035 nan 8.290 nan 0.000 0.463 131 M N 2.932 122.519 119.600 -0.021 0.000 2.550 131 M HA 0.486 4.835 4.480 -0.217 0.000 0.292 131 M C -0.153 176.120 176.300 -0.044 0.000 1.221 131 M CA -0.954 54.321 55.300 -0.041 0.000 0.873 131 M CB 2.583 35.104 32.600 -0.131 0.000 1.727 131 M HN 0.638 nan 8.290 nan 0.000 0.459 132 T N -0.800 113.719 114.554 -0.058 0.000 2.912 132 T HA 0.875 5.094 4.350 -0.217 0.000 0.280 132 T C -0.689 174.071 174.700 0.100 0.000 0.989 132 T CA -0.516 61.583 62.100 -0.003 0.000 0.995 132 T CB 1.301 70.106 68.868 -0.105 0.000 1.077 132 T HN 0.624 nan 8.240 nan 0.000 0.531 133 F N -0.876 118.997 119.950 -0.127 0.000 2.713 133 F HA 0.674 5.071 4.527 -0.217 0.000 0.311 133 F C -1.350 174.422 175.800 -0.047 0.000 1.141 133 F CA -1.315 56.631 58.000 -0.090 0.000 0.939 133 F CB 1.063 40.011 39.000 -0.087 0.000 1.325 133 F HN 0.627 nan 8.300 nan 0.000 0.453 134 D N -0.468 119.841 120.400 -0.151 0.000 2.640 134 D HA 0.294 4.804 4.640 -0.217 0.000 0.282 134 D C -0.833 175.446 176.300 -0.036 0.000 1.558 134 D CA 0.474 54.322 54.000 -0.253 0.000 0.820 134 D CB -0.122 40.614 40.800 -0.107 0.000 1.243 134 D HN 0.841 nan 8.370 nan 0.000 0.456 135 S N -1.553 114.231 115.700 0.139 0.000 2.550 135 S HA 0.374 4.714 4.470 -0.217 0.000 0.270 135 S C 0.573 175.289 174.600 0.193 0.000 1.145 135 S CA -0.738 57.546 58.200 0.140 0.000 0.852 135 S CB 2.411 65.671 63.200 0.100 0.000 1.119 135 S HN -0.056 nan 8.310 nan 0.000 0.465 136 E N 0.476 120.752 120.200 0.127 0.000 2.110 136 E HA -0.119 4.100 4.350 -0.217 0.000 0.193 136 E C 1.159 177.800 176.600 0.069 0.000 0.988 136 E CA 1.139 57.599 56.400 0.100 0.000 0.804 136 E CB -0.085 29.657 29.700 0.070 0.000 0.745 136 E HN 0.695 nan 8.360 nan 0.000 0.458 137 I N 1.304 121.911 120.570 0.062 0.000 2.315 137 I HA -0.195 3.844 4.170 -0.217 0.000 0.248 137 I C 2.310 178.452 176.117 0.042 0.000 1.117 137 I CA 1.207 62.534 61.300 0.044 0.000 1.404 137 I CB -1.018 37.007 38.000 0.041 0.000 1.071 137 I HN 0.183 nan 8.210 nan 0.000 0.419 138 E N 1.165 121.406 120.200 0.069 0.000 2.110 138 E HA -0.168 4.052 4.350 -0.217 0.000 0.193 138 E C 2.319 178.910 176.600 -0.015 0.000 0.988 138 E CA 1.035 57.467 56.400 0.055 0.000 0.804 138 E CB -0.207 29.568 29.700 0.126 0.000 0.745 138 E HN 0.417 nan 8.360 nan 0.000 0.458 139 L N 0.034 121.238 121.223 -0.031 0.000 2.083 139 L HA -0.150 4.059 4.340 -0.217 0.000 0.209 139 L C 2.643 179.471 176.870 -0.071 0.000 1.083 139 L CA 1.402 56.162 54.840 -0.132 0.000 0.752 139 L CB -0.452 41.536 42.059 -0.117 0.000 0.899 139 L HN 0.341 nan 8.230 nan 0.000 0.433 140 M N 0.204 119.790 119.600 -0.023 0.000 2.117 140 M HA -0.266 4.084 4.480 -0.217 0.000 0.262 140 M C 2.179 178.474 176.300 -0.008 0.000 1.065 140 M CA 1.887 57.181 55.300 -0.009 0.000 1.114 140 M CB -0.039 32.565 32.600 0.007 0.000 1.361 140 M HN 0.064 nan 8.290 nan 0.000 0.408 141 K N -0.347 120.050 120.400 -0.005 0.000 2.057 141 K HA -0.100 4.090 4.320 -0.217 0.000 0.207 141 K C 1.805 178.407 176.600 0.002 0.000 1.049 141 K CA 1.564 57.854 56.287 0.005 0.000 0.931 141 K CB -0.302 32.205 32.500 0.012 0.000 0.714 141 K HN 0.243 nan 8.250 nan 0.000 0.440 142 V N 1.321 121.218 119.914 -0.029 0.000 2.358 142 V HA -0.230 3.760 4.120 -0.217 0.000 0.246 142 V C 2.308 178.391 176.094 -0.017 0.000 1.047 142 V CA 1.904 64.183 62.300 -0.034 0.000 1.035 142 V CB -0.660 31.086 31.823 -0.129 0.000 0.658 142 V HN 0.364 nan 8.190 nan 0.000 0.452 143 A N -0.085 122.715 122.820 -0.033 0.000 1.917 143 A HA -0.251 3.938 4.320 -0.217 0.000 0.219 143 A C 2.406 179.994 177.584 0.008 0.000 1.182 143 A CA 1.888 53.916 52.037 -0.016 0.000 0.633 143 A CB -0.431 18.558 19.000 -0.018 0.000 0.819 143 A HN 0.452 nan 8.150 nan 0.000 0.448 144 R N -1.356 119.152 120.500 0.013 0.000 2.080 144 R HA 0.112 4.321 4.340 -0.217 0.000 0.222 144 R C 2.173 178.492 176.300 0.032 0.000 1.107 144 R CA 1.273 57.385 56.100 0.020 0.000 0.980 144 R CB -0.428 29.883 30.300 0.018 0.000 0.879 144 R HN 0.510 nan 8.270 nan 0.000 0.439 145 A N -0.388 122.460 122.820 0.047 0.000 2.252 145 A HA 0.016 4.206 4.320 -0.217 0.000 0.213 145 A C 0.228 177.875 177.584 0.105 0.000 1.188 145 A CA 0.378 52.450 52.037 0.060 0.000 0.863 145 A CB 0.257 19.295 19.000 0.063 0.000 0.893 145 A HN 0.244 nan 8.150 nan 0.000 0.495 146 H N -0.723 118.344 119.070 -0.004 0.000 2.922 146 H HA 0.200 4.625 4.556 -0.218 0.000 0.219 146 H C -2.565 172.752 175.328 -0.019 0.000 1.356 146 H CA -1.497 54.548 56.048 -0.004 0.000 1.424 146 H CB 0.664 30.429 29.762 0.005 0.000 2.045 146 H HN 0.108 nan 8.280 nan 0.000 0.595 147 P HA -0.126 nan 4.420 nan 0.000 0.219 147 P C 0.838 178.148 177.300 0.018 0.000 1.146 147 P CA 0.916 64.043 63.100 0.045 0.000 0.808 147 P CB 0.542 32.266 31.700 0.040 0.000 0.779 148 K N -0.679 119.760 120.400 0.066 0.000 2.387 148 K HA 0.291 4.481 4.320 -0.217 0.000 0.198 148 K C 1.105 177.668 176.600 -0.063 0.000 1.022 148 K CA -0.241 56.062 56.287 0.027 0.000 1.128 148 K CB 0.130 32.674 32.500 0.073 0.000 0.853 148 K HN 0.059 nan 8.250 nan 0.000 0.523 149 A N 1.989 124.644 122.820 -0.275 0.000 2.492 149 A HA 0.075 4.265 4.320 -0.217 0.000 0.236 149 A C 0.103 177.538 177.584 -0.247 0.000 1.078 149 A CA 0.288 52.017 52.037 -0.514 0.000 0.773 149 A CB 0.273 18.736 19.000 -0.895 0.000 1.023 149 A HN -0.020 nan 8.150 nan 0.000 0.504 150 K N 1.851 122.138 120.400 -0.188 0.000 2.334 150 K HA 0.427 4.616 4.320 -0.217 0.000 0.265 150 K C -0.900 175.619 176.600 -0.135 0.000 1.039 150 K CA 0.111 56.328 56.287 -0.116 0.000 0.920 150 K CB 0.922 33.399 32.500 -0.038 0.000 1.160 150 K HN 0.584 nan 8.250 nan 0.000 0.451 151 L N 2.249 123.372 121.223 -0.167 0.000 2.357 151 L HA 0.466 4.675 4.340 -0.217 0.000 0.273 151 L C -0.012 176.843 176.870 -0.025 0.000 1.080 151 L CA -1.208 53.561 54.840 -0.118 0.000 0.803 151 L CB 1.456 43.340 42.059 -0.292 0.000 1.174 151 L HN 0.090 nan 8.230 nan 0.000 0.443 152 V N 3.760 123.713 119.914 0.066 0.000 2.409 152 V HA 0.230 4.219 4.120 -0.217 0.000 0.291 152 V C -0.163 175.939 176.094 0.013 0.000 1.020 152 V CA -0.626 61.676 62.300 0.004 0.000 0.848 152 V CB 1.877 33.653 31.823 -0.080 0.000 0.990 152 V HN 0.419 nan 8.190 nan 0.000 0.430 153 L N 5.947 127.100 121.223 -0.117 0.000 2.369 153 L HA 0.433 4.642 4.340 -0.217 0.000 0.279 153 L C 0.373 177.069 176.870 -0.289 0.000 1.108 153 L CA 0.152 54.706 54.840 -0.478 0.000 0.852 153 L CB 0.487 42.303 42.059 -0.404 0.000 1.169 153 L HN 0.719 nan 8.230 nan 0.000 0.452 154 R N 6.204 126.505 120.500 -0.331 0.000 2.234 154 R HA 0.533 4.743 4.340 -0.217 0.000 0.324 154 R C -0.550 175.685 176.300 -0.108 0.000 1.054 154 R CA -0.349 55.657 56.100 -0.157 0.000 0.912 154 R CB 0.232 30.447 30.300 -0.142 0.000 1.030 154 R HN 0.788 nan 8.270 nan 0.000 0.455 155 I N 1.390 121.955 120.570 -0.009 0.000 2.607 155 I HA 0.674 4.713 4.170 -0.217 0.000 0.305 155 I C -0.075 176.071 176.117 0.047 0.000 0.995 155 I CA -1.209 60.098 61.300 0.011 0.000 1.148 155 I CB 2.010 40.031 38.000 0.035 0.000 1.323 155 I HN 0.652 nan 8.210 nan 0.000 0.461 156 A N 3.408 126.238 122.820 0.017 0.000 2.386 156 A HA 0.578 4.768 4.320 -0.217 0.000 0.248 156 A C 0.489 178.056 177.584 -0.027 0.000 1.082 156 A CA 0.118 52.162 52.037 0.012 0.000 0.789 156 A CB 0.171 19.168 19.000 -0.004 0.000 1.025 156 A HN 0.928 nan 8.150 nan 0.000 0.490 170 F N 0.644 120.593 119.950 -0.003 0.000 2.588 170 F HA 0.667 5.063 4.527 -0.218 0.000 0.314 170 F C 0.074 175.865 175.800 -0.015 0.000 1.069 170 F CA -0.304 57.689 58.000 -0.011 0.000 0.931 170 F CB 2.509 41.505 39.000 -0.007 0.000 1.260 170 F HN 0.197 nan 8.300 nan 0.000 0.465 171 G N 1.058 109.968 108.800 0.182 0.000 3.363 171 G HA2 0.505 4.334 3.960 -0.217 0.000 0.685 171 G HA3 0.505 4.334 3.960 -0.217 0.000 0.685 171 G C -1.277 173.631 174.900 0.014 0.000 1.199 171 G CA -0.751 44.392 45.100 0.071 0.000 0.946 171 G HN 1.049 nan 8.290 nan 0.000 0.558 172 A N 2.462 125.261 122.820 -0.034 0.000 2.354 172 A HA 0.915 5.104 4.320 -0.217 0.000 0.269 172 A C 1.188 178.755 177.584 -0.027 0.000 1.109 172 A CA 0.723 52.733 52.037 -0.045 0.000 0.800 172 A CB 0.428 19.372 19.000 -0.094 0.000 1.045 172 A HN 2.359 nan 8.150 nan 0.000 0.489 173 T N 0.284 114.826 114.554 -0.019 0.000 2.828 173 T HA 0.327 4.546 4.350 -0.217 0.000 0.290 173 T C 0.944 175.637 174.700 -0.013 0.000 1.019 173 T CA -0.402 61.688 62.100 -0.016 0.000 1.031 173 T CB 0.369 69.229 68.868 -0.013 0.000 1.001 173 T HN 0.282 nan 8.240 nan 0.000 0.531 174 L N 0.775 121.991 121.223 -0.012 0.000 2.201 174 L HA 0.114 4.324 4.340 -0.217 0.000 0.212 174 L C 2.716 179.588 176.870 0.003 0.000 1.105 174 L CA 1.578 56.416 54.840 -0.003 0.000 0.775 174 L CB -0.730 41.324 42.059 -0.009 0.000 0.913 174 L HN 0.795 nan 8.230 nan 0.000 0.440 175 K N -0.675 119.724 120.400 -0.001 0.000 2.365 175 K HA -0.085 4.105 4.320 -0.217 0.000 0.199 175 K C 1.395 178.000 176.600 0.009 0.000 1.045 175 K CA 1.601 57.890 56.287 0.004 0.000 0.962 175 K CB 0.156 32.655 32.500 -0.001 0.000 0.759 175 K HN 0.502 nan 8.250 nan 0.000 0.469 176 T N -3.967 110.591 114.554 0.007 0.000 3.040 176 T HA 0.183 4.402 4.350 -0.217 0.000 0.266 176 T C 1.546 176.257 174.700 0.018 0.000 1.005 176 T CA -0.120 61.988 62.100 0.013 0.000 0.906 176 T CB 0.507 69.380 68.868 0.008 0.000 1.082 176 T HN -0.078 nan 8.240 nan 0.000 0.531 177 S N 1.515 117.223 115.700 0.013 0.000 2.383 177 S HA 0.030 4.369 4.470 -0.217 0.000 0.227 177 S C 2.054 176.685 174.600 0.051 0.000 1.026 177 S CA 0.733 58.942 58.200 0.015 0.000 0.981 177 S CB -0.313 62.892 63.200 0.009 0.000 0.818 177 S HN 0.502 nan 8.310 nan 0.000 0.472 178 R N 0.930 121.462 120.500 0.053 0.000 2.081 178 R HA -0.010 4.199 4.340 -0.217 0.000 0.235 178 R C 2.155 178.503 176.300 0.079 0.000 1.131 178 R CA 1.069 57.211 56.100 0.070 0.000 0.960 178 R CB -0.391 29.942 30.300 0.054 0.000 0.856 178 R HN 0.359 nan 8.270 nan 0.000 0.436 179 L N 0.646 121.907 121.223 0.064 0.000 2.046 179 L HA -0.218 3.991 4.340 -0.217 0.000 0.208 179 L C 2.444 179.370 176.870 0.092 0.000 1.077 179 L CA 1.219 56.099 54.840 0.066 0.000 0.747 179 L CB -0.306 41.783 42.059 0.050 0.000 0.896 179 L HN 0.300 nan 8.230 nan 0.000 0.432 180 L N -0.783 120.504 121.223 0.107 0.000 2.056 180 L HA -0.238 3.971 4.340 -0.217 0.000 0.207 180 L C 2.480 179.478 176.870 0.213 0.000 1.078 180 L CA 1.111 56.051 54.840 0.167 0.000 0.749 180 L CB -0.379 41.789 42.059 0.182 0.000 0.901 180 L HN 0.268 nan 8.230 nan 0.000 0.433 181 L N -0.763 120.582 121.223 0.204 0.000 2.046 181 L HA -0.191 4.018 4.340 -0.217 0.000 0.208 181 L C 2.716 179.770 176.870 0.306 0.000 1.077 181 L CA 1.053 56.070 54.840 0.294 0.000 0.747 181 L CB -0.530 41.694 42.059 0.276 0.000 0.896 181 L HN 0.274 nan 8.230 nan 0.000 0.432 182 E N 0.197 120.503 120.200 0.176 0.000 2.072 182 E HA -0.194 4.026 4.350 -0.217 0.000 0.191 182 E C 2.341 179.000 176.600 0.099 0.000 0.985 182 E CA 1.020 57.486 56.400 0.109 0.000 0.801 182 E CB -0.073 29.667 29.700 0.066 0.000 0.750 182 E HN 0.389 nan 8.360 nan 0.000 0.452 183 R N 0.688 121.251 120.500 0.105 0.000 2.081 183 R HA -0.076 4.134 4.340 -0.217 0.000 0.235 183 R C 2.324 178.671 176.300 0.079 0.000 1.131 183 R CA 1.400 57.548 56.100 0.079 0.000 0.960 183 R CB -0.419 29.928 30.300 0.078 0.000 0.856 183 R HN 0.141 nan 8.270 nan 0.000 0.436 184 A N 0.762 123.653 122.820 0.119 0.000 1.902 184 A HA -0.218 3.972 4.320 -0.217 0.000 0.217 184 A C 1.989 179.683 177.584 0.183 0.000 1.181 184 A CA 1.654 53.753 52.037 0.103 0.000 0.623 184 A CB -0.331 18.714 19.000 0.075 0.000 0.818 184 A HN 0.080 nan 8.150 nan 0.000 0.443 185 K N 0.070 120.605 120.400 0.226 0.000 2.057 185 K HA -0.138 4.052 4.320 -0.217 0.000 0.207 185 K C 1.893 178.505 176.600 0.021 0.000 1.049 185 K CA 1.807 58.132 56.287 0.062 0.000 0.931 185 K CB -0.311 32.123 32.500 -0.109 0.000 0.714 185 K HN 0.453 nan 8.250 nan 0.000 0.440 186 E N 0.084 120.300 120.200 0.027 0.000 2.118 186 E HA -0.105 4.114 4.350 -0.217 0.000 0.195 186 E C 1.400 178.007 176.600 0.012 0.000 0.992 186 E CA 1.258 57.665 56.400 0.013 0.000 0.804 186 E CB -0.111 29.599 29.700 0.017 0.000 0.741 186 E HN 0.348 nan 8.360 nan 0.000 0.458 187 L N 0.094 121.327 121.223 0.017 0.000 2.591 187 L HA 0.101 4.310 4.340 -0.217 0.000 0.228 187 L C 0.565 177.438 176.870 0.006 0.000 1.133 187 L CA 0.160 55.003 54.840 0.005 0.000 0.880 187 L CB -0.276 41.777 42.059 -0.011 0.000 1.033 187 L HN 0.200 nan 8.230 nan 0.000 0.450 188 N N 0.870 119.582 118.700 0.020 0.000 2.754 188 N HA -0.222 4.388 4.740 -0.217 0.000 0.248 188 N C -0.491 175.037 175.510 0.030 0.000 1.093 188 N CA 0.476 53.541 53.050 0.025 0.000 0.699 188 N CB -1.286 37.207 38.487 0.011 0.000 1.016 188 N HN 0.304 nan 8.380 nan 0.000 0.552 189 I N 0.077 120.669 120.570 0.038 0.000 2.353 189 I HA 0.172 4.212 4.170 -0.217 0.000 0.293 189 I C 0.457 176.606 176.117 0.053 0.000 0.992 189 I CA -0.811 60.481 61.300 -0.014 0.000 1.268 189 I CB 1.092 39.019 38.000 -0.122 0.000 1.387 189 I HN 0.097 nan 8.210 nan 0.000 0.478 190 D N 5.944 126.347 120.400 0.006 0.000 2.312 190 D HA 0.250 4.760 4.640 -0.217 0.000 0.252 190 D C -0.816 175.366 176.300 -0.196 0.000 1.150 190 D CA -0.034 53.988 54.000 0.037 0.000 0.870 190 D CB 1.290 42.116 40.800 0.043 0.000 1.153 190 D HN 0.058 nan 8.370 nan 0.000 0.457 191 V N 6.389 125.998 119.914 -0.509 0.000 2.328 191 V HA 0.197 4.187 4.120 -0.217 0.000 0.278 191 V C 1.268 177.088 176.094 -0.455 0.000 1.021 191 V CA -0.509 61.412 62.300 -0.631 0.000 0.838 191 V CB 1.050 32.255 31.823 -1.029 0.000 0.999 191 V HN 0.572 nan 8.190 nan 0.000 0.447 192 I N 1.668 122.076 120.570 -0.269 0.000 3.968 192 I HA 0.758 4.797 4.170 -0.217 0.000 0.328 192 I C 0.785 176.685 176.117 -0.363 0.000 1.290 192 I CA 0.374 61.531 61.300 -0.240 0.000 1.163 192 I CB 0.427 38.321 38.000 -0.176 0.000 1.024 192 I HN 0.627 nan 8.210 nan 0.000 0.413 193 G N 0.312 108.928 108.800 -0.308 0.000 2.341 193 G HA2 0.514 4.344 3.960 -0.217 0.000 0.299 193 G HA3 0.514 4.344 3.960 -0.217 0.000 0.299 193 G C -1.818 173.017 174.900 -0.110 0.000 1.274 193 G CA -0.359 44.580 45.100 -0.268 0.000 0.853 193 G HN -0.095 nan 8.290 nan 0.000 0.493 194 V N 0.597 120.551 119.914 0.066 0.000 2.789 194 V HA 0.816 4.806 4.120 -0.217 0.000 0.311 194 V C 0.003 176.107 176.094 0.016 0.000 1.073 194 V CA -0.149 62.203 62.300 0.087 0.000 0.921 194 V CB 1.740 33.730 31.823 0.279 0.000 1.009 194 V HN 1.484 nan 8.190 nan 0.000 0.426 195 S N 3.414 119.096 115.700 -0.029 0.000 2.599 195 S HA 0.967 5.307 4.470 -0.217 0.000 0.287 195 S C -1.053 173.556 174.600 0.014 0.000 1.105 195 S CA -0.638 57.496 58.200 -0.110 0.000 0.899 195 S CB 2.357 65.469 63.200 -0.145 0.000 1.100 195 S HN 1.098 nan 8.310 nan 0.000 0.482 196 F N -1.174 118.784 119.950 0.012 0.000 2.662 196 F HA 0.816 5.212 4.527 -0.219 0.000 0.312 196 F C -1.143 174.717 175.800 0.099 0.000 1.113 196 F CA -1.068 56.948 58.000 0.025 0.000 0.951 196 F CB 1.139 40.136 39.000 -0.004 0.000 1.344 196 F HN 0.872 nan 8.300 nan 0.000 0.462 197 H N 1.056 120.281 119.070 0.258 0.000 3.172 197 H HA 0.569 4.993 4.556 -0.220 0.000 0.322 197 H C -0.589 174.790 175.328 0.086 0.000 1.003 197 H CA -0.698 55.434 56.048 0.141 0.000 1.466 197 H CB 1.675 31.471 29.762 0.057 0.000 1.673 197 H HN 0.550 nan 8.280 nan 0.000 0.512 198 V N 3.738 123.474 119.914 -0.296 0.000 2.379 198 V HA 0.171 4.160 4.120 -0.217 0.000 0.245 198 V C 1.424 177.168 176.094 -0.584 0.000 1.044 198 V CA 1.427 63.417 62.300 -0.516 0.000 1.036 198 V CB -1.037 30.182 31.823 -1.006 0.000 0.664 198 V HN 1.164 nan 8.190 nan 0.000 0.453 199 G N 0.124 108.420 108.800 -0.840 0.000 2.699 199 G HA2 -0.165 3.664 3.960 -0.217 0.000 0.686 199 G HA3 -0.165 3.664 3.960 -0.217 0.000 0.686 199 G C 0.486 175.272 174.900 -0.190 0.000 1.301 199 G CA 0.118 44.908 45.100 -0.518 0.000 0.816 199 G HN 0.764 nan 8.290 nan 0.000 0.595 200 S N -0.542 115.142 115.700 -0.027 0.000 2.527 200 S HA 0.227 4.566 4.470 -0.217 0.000 0.222 200 S C 2.414 177.045 174.600 0.050 0.000 0.985 200 S CA 1.367 59.603 58.200 0.061 0.000 0.921 200 S CB 0.279 63.555 63.200 0.127 0.000 0.772 200 S HN 2.075 nan 8.310 nan 0.000 0.529 201 G N 0.836 109.642 108.800 0.010 0.000 2.432 201 G HA2 -0.116 3.713 3.960 -0.217 0.000 0.219 201 G HA3 -0.116 3.713 3.960 -0.217 0.000 0.219 201 G C 0.653 175.553 174.900 0.001 0.000 1.135 201 G CA 0.402 45.508 45.100 0.010 0.000 0.767 201 G HN 0.577 nan 8.290 nan 0.000 0.550 202 C N 1.994 121.274 119.300 -0.032 0.000 2.523 202 C HA 0.311 4.641 4.460 -0.217 0.000 0.406 202 C C 1.864 176.875 174.990 0.035 0.000 1.449 202 C CA 0.934 59.932 59.018 -0.034 0.000 1.588 202 C CB -0.081 27.588 27.740 -0.119 0.000 2.514 202 C HN 0.523 nan 8.230 nan 0.000 0.606 203 T N -0.844 113.728 114.554 0.030 0.000 3.176 203 T HA 0.185 4.404 4.350 -0.217 0.000 0.263 203 T C -0.474 174.260 174.700 0.056 0.000 1.021 203 T CA -0.300 61.832 62.100 0.052 0.000 0.905 203 T CB -0.326 68.563 68.868 0.035 0.000 1.057 203 T HN 0.838 nan 8.240 nan 0.000 0.558 204 D N 0.029 120.465 120.400 0.060 0.000 2.696 204 D HA 0.332 4.842 4.640 -0.217 0.000 0.251 204 D C -2.669 173.709 176.300 0.130 0.000 1.188 204 D CA -2.422 51.617 54.000 0.065 0.000 0.876 204 D CB 2.054 42.867 40.800 0.023 0.000 1.334 204 D HN -0.122 nan 8.370 nan 0.000 0.540 205 P HA -0.061 nan 4.420 nan 0.000 0.225 205 P C 0.649 178.075 177.300 0.209 0.000 1.148 205 P CA 0.717 63.951 63.100 0.223 0.000 0.779 205 P CB 0.390 32.145 31.700 0.090 0.000 0.780 206 D N -1.604 118.858 120.400 0.104 0.000 2.269 206 D HA -0.088 4.421 4.640 -0.217 0.000 0.208 206 D C 1.592 177.902 176.300 0.018 0.000 0.963 206 D CA 1.052 55.086 54.000 0.058 0.000 0.864 206 D CB -0.312 40.501 40.800 0.022 0.000 0.936 206 D HN 0.052 nan 8.370 nan 0.000 0.505 207 T N -0.569 113.972 114.554 -0.021 0.000 2.788 207 T HA -0.136 4.084 4.350 -0.217 0.000 0.268 207 T C 1.474 176.046 174.700 -0.215 0.000 1.044 207 T CA 0.789 62.792 62.100 -0.162 0.000 1.139 207 T CB -0.367 68.344 68.868 -0.262 0.000 0.867 207 T HN 0.172 nan 8.240 nan 0.000 0.454 208 F N 1.057 120.955 119.950 -0.088 0.000 2.134 208 F HA -0.072 4.325 4.527 -0.218 0.000 0.299 208 F C 2.534 178.283 175.800 -0.085 0.000 1.097 208 F CA 0.482 58.446 58.000 -0.061 0.000 1.264 208 F CB -1.010 38.020 39.000 0.050 0.000 1.001 208 F HN -0.043 nan 8.300 nan 0.000 0.479 209 V N -0.247 119.748 119.914 0.136 0.000 2.343 209 V HA -0.321 3.668 4.120 -0.217 0.000 0.247 209 V C 2.369 178.444 176.094 -0.031 0.000 1.051 209 V CA 2.108 64.456 62.300 0.081 0.000 1.036 209 V CB -0.730 31.147 31.823 0.091 0.000 0.654 209 V HN 0.281 nan 8.190 nan 0.000 0.451 210 Q N 0.553 120.295 119.800 -0.098 0.000 2.119 210 Q HA -0.101 4.109 4.340 -0.217 0.000 0.201 210 Q C 2.098 177.931 176.000 -0.279 0.000 0.972 210 Q CA 2.026 57.732 55.803 -0.163 0.000 0.847 210 Q CB -0.574 28.077 28.738 -0.144 0.000 0.903 210 Q HN 0.593 nan 8.270 nan 0.000 0.433 211 A N -0.628 121.928 122.820 -0.440 0.000 1.933 211 A HA -0.115 4.074 4.320 -0.217 0.000 0.218 211 A C 2.236 179.452 177.584 -0.612 0.000 1.175 211 A CA 1.589 53.131 52.037 -0.825 0.000 0.628 211 A CB -0.747 17.210 19.000 -1.739 0.000 0.814 211 A HN 0.271 nan 8.150 nan 0.000 0.444 212 V N -0.530 119.215 119.914 -0.282 0.000 2.358 212 V HA -0.197 3.792 4.120 -0.217 0.000 0.246 212 V C 2.786 178.815 176.094 -0.108 0.000 1.047 212 V CA 2.245 64.580 62.300 0.058 0.000 1.035 212 V CB -0.736 31.218 31.823 0.219 0.000 0.658 212 V HN 0.655 nan 8.190 nan 0.000 0.452 213 S N -0.242 115.220 115.700 -0.397 0.000 2.382 213 S HA -0.226 4.114 4.470 -0.217 0.000 0.228 213 S C 1.732 176.119 174.600 -0.354 0.000 1.027 213 S CA 1.801 59.575 58.200 -0.710 0.000 0.991 213 S CB -0.417 62.418 63.200 -0.608 0.000 0.823 213 S HN 0.645 nan 8.310 nan 0.000 0.469 214 D N 1.388 121.655 120.400 -0.222 0.000 2.144 214 D HA 0.037 4.546 4.640 -0.217 0.000 0.200 214 D C 2.200 178.490 176.300 -0.016 0.000 0.978 214 D CA 1.227 55.154 54.000 -0.121 0.000 0.833 214 D CB -0.644 40.077 40.800 -0.131 0.000 0.961 214 D HN 0.482 nan 8.370 nan 0.000 0.470 215 A N 0.922 123.775 122.820 0.054 0.000 1.933 215 A HA -0.198 3.991 4.320 -0.217 0.000 0.218 215 A C 2.164 179.928 177.584 0.300 0.000 1.175 215 A CA 1.787 53.968 52.037 0.239 0.000 0.628 215 A CB -0.388 18.809 19.000 0.328 0.000 0.814 215 A HN 0.081 nan 8.150 nan 0.000 0.444 216 R N 0.035 120.611 120.500 0.125 0.000 2.092 216 R HA -0.083 4.126 4.340 -0.217 0.000 0.231 216 R C 1.857 178.172 176.300 0.025 0.000 1.119 216 R CA 2.171 58.206 56.100 -0.108 0.000 0.970 216 R CB -1.696 28.363 30.300 -0.402 0.000 0.864 216 R HN 0.498 nan 8.270 nan 0.000 0.440 217 C N -0.680 118.624 119.300 0.007 0.000 2.413 217 C HA -0.024 4.306 4.460 -0.217 0.000 0.276 217 C C 2.625 177.679 174.990 0.106 0.000 1.248 217 C CA 0.909 59.949 59.018 0.036 0.000 1.742 217 C CB -0.751 26.990 27.740 0.001 0.000 2.017 217 C HN 0.346 nan 8.230 nan 0.000 0.481 218 V N -0.193 119.814 119.914 0.153 0.000 2.453 218 V HA -0.162 3.828 4.120 -0.217 0.000 0.247 218 V C 2.132 178.383 176.094 0.262 0.000 1.048 218 V CA 1.789 64.196 62.300 0.179 0.000 1.049 218 V CB -0.788 31.130 31.823 0.159 0.000 0.672 218 V HN 0.369 nan 8.190 nan 0.000 0.457 219 F N 1.177 121.195 119.950 0.113 0.000 2.126 219 F HA -0.183 4.213 4.527 -0.218 0.000 0.299 219 F C 2.254 178.109 175.800 0.093 0.000 1.096 219 F CA 1.798 59.875 58.000 0.128 0.000 1.255 219 F CB -0.598 38.506 39.000 0.173 0.000 0.997 219 F HN 0.249 nan 8.300 nan 0.000 0.479 220 D N -0.579 119.970 120.400 0.248 0.000 2.117 220 D HA -0.165 4.345 4.640 -0.217 0.000 0.198 220 D C 2.446 178.815 176.300 0.115 0.000 0.982 220 D CA 1.132 55.220 54.000 0.146 0.000 0.828 220 D CB -0.466 40.391 40.800 0.096 0.000 0.967 220 D HN 0.244 nan 8.370 nan 0.000 0.464 221 M N 0.596 120.263 119.600 0.112 0.000 2.108 221 M HA -0.170 4.180 4.480 -0.217 0.000 0.261 221 M C 2.249 178.618 176.300 0.115 0.000 1.066 221 M CA 1.556 56.914 55.300 0.096 0.000 1.107 221 M CB -0.182 32.472 32.600 0.091 0.000 1.356 221 M HN -0.005 nan 8.290 nan 0.000 0.406 222 A N -0.472 122.430 122.820 0.138 0.000 1.930 222 A HA -0.134 4.055 4.320 -0.217 0.000 0.217 222 A C 2.142 179.831 177.584 0.174 0.000 1.175 222 A CA 2.080 54.234 52.037 0.195 0.000 0.627 222 A CB -1.036 18.036 19.000 0.121 0.000 0.815 222 A HN 0.455 nan 8.150 nan 0.000 0.443 223 T N 0.278 114.903 114.554 0.119 0.000 2.746 223 T HA -0.146 4.074 4.350 -0.217 0.000 0.267 223 T C 1.710 176.441 174.700 0.052 0.000 1.039 223 T CA 1.699 63.851 62.100 0.087 0.000 1.142 223 T CB -0.293 68.628 68.868 0.088 0.000 0.866 223 T HN 0.691 nan 8.240 nan 0.000 0.444 224 E N 0.519 120.752 120.200 0.055 0.000 2.110 224 E HA -0.079 4.141 4.350 -0.217 0.000 0.193 224 E C 2.174 178.778 176.600 0.006 0.000 0.988 224 E CA 0.877 57.295 56.400 0.030 0.000 0.804 224 E CB -0.170 29.552 29.700 0.037 0.000 0.745 224 E HN 0.281 nan 8.360 nan 0.000 0.458 225 V N -0.249 119.673 119.914 0.015 0.000 2.871 225 V HA 0.013 4.003 4.120 -0.217 0.000 0.256 225 V C 1.478 177.456 176.094 -0.193 0.000 1.082 225 V CA 1.246 63.519 62.300 -0.044 0.000 1.105 225 V CB 0.117 31.971 31.823 0.051 0.000 0.713 225 V HN 0.553 nan 8.190 nan 0.000 0.473 226 G N -0.698 107.999 108.800 -0.172 0.000 2.148 226 G HA2 -0.183 3.646 3.960 -0.217 0.000 0.157 226 G HA3 -0.183 3.646 3.960 -0.217 0.000 0.157 226 G C -0.278 174.431 174.900 -0.319 0.000 1.012 226 G CA -0.588 44.364 45.100 -0.247 0.000 0.677 226 G HN 0.282 nan 8.290 nan 0.000 0.506 227 F N 1.494 121.439 119.950 -0.008 0.000 2.443 227 F HA 0.667 5.064 4.527 -0.217 0.000 0.335 227 F C 0.773 176.557 175.800 -0.027 0.000 1.104 227 F CA -0.960 57.028 58.000 -0.021 0.000 1.013 227 F CB 2.304 41.280 39.000 -0.041 0.000 1.136 227 F HN -0.035 nan 8.300 nan 0.000 0.470 228 S N 4.373 120.183 115.700 0.182 0.000 2.665 228 S HA 0.361 4.700 4.470 -0.217 0.000 0.230 228 S C 0.071 174.717 174.600 0.078 0.000 1.326 228 S CA -0.602 57.665 58.200 0.112 0.000 1.055 228 S CB -0.184 63.078 63.200 0.105 0.000 1.178 228 S HN 0.496 nan 8.310 nan 0.000 0.489 229 M N 2.656 122.204 119.600 -0.086 0.000 2.249 229 M HA 0.065 4.415 4.480 -0.217 0.000 0.340 229 M C 1.225 177.474 176.300 -0.084 0.000 1.166 229 M CA 0.681 55.768 55.300 -0.354 0.000 1.115 229 M CB 0.223 32.150 32.600 -1.121 0.000 1.606 229 M HN 0.850 nan 8.290 nan 0.000 0.448 230 H N 0.538 119.587 119.070 -0.035 0.000 3.398 230 H HA 0.394 4.820 4.556 -0.217 0.000 0.260 230 H C -0.975 174.505 175.328 0.252 0.000 1.189 230 H CA -0.514 55.649 56.048 0.192 0.000 1.145 230 H CB 0.504 30.339 29.762 0.122 0.000 1.599 230 H HN 0.422 nan 8.280 nan 0.000 0.615 231 L N 2.180 123.282 121.223 -0.202 0.000 2.325 231 L HA 0.524 4.733 4.340 -0.217 0.000 0.281 231 L C -1.458 175.462 176.870 0.083 0.000 1.004 231 L CA -1.098 53.656 54.840 -0.143 0.000 0.823 231 L CB 1.643 43.450 42.059 -0.420 0.000 1.236 231 L HN 0.379 nan 8.230 nan 0.000 0.415 232 L N 5.575 126.791 121.223 -0.012 0.000 2.325 232 L HA 0.537 4.747 4.340 -0.217 0.000 0.281 232 L C -0.999 175.747 176.870 -0.207 0.000 1.004 232 L CA -0.011 54.724 54.840 -0.175 0.000 0.823 232 L CB 1.443 43.134 42.059 -0.613 0.000 1.236 232 L HN 0.590 nan 8.230 nan 0.000 0.415 233 D N 4.734 124.992 120.400 -0.236 0.000 2.440 233 D HA 0.225 4.735 4.640 -0.217 0.000 0.239 233 D C 0.772 176.782 176.300 -0.484 0.000 1.084 233 D CA -0.372 53.466 54.000 -0.269 0.000 0.843 233 D CB 1.018 41.675 40.800 -0.239 0.000 1.097 233 D HN 0.638 nan 8.370 nan 0.000 0.531 234 I N 1.172 121.491 120.570 -0.418 0.000 3.735 234 I HA 0.406 4.445 4.170 -0.217 0.000 0.310 234 I C 1.016 176.958 176.117 -0.291 0.000 1.270 234 I CA -0.040 60.852 61.300 -0.680 0.000 1.207 234 I CB -0.406 37.535 38.000 -0.098 0.000 1.013 234 I HN 0.448 nan 8.210 nan 0.000 0.452 235 G N 0.988 109.735 108.800 -0.088 0.000 2.598 235 G HA2 -0.076 3.753 3.960 -0.217 0.000 0.244 235 G HA3 -0.076 3.753 3.960 -0.217 0.000 0.244 235 G C -0.017 175.149 174.900 0.443 0.000 1.302 235 G CA -0.382 44.822 45.100 0.174 0.000 0.903 235 G HN 0.829 nan 8.290 nan 0.000 0.575 236 G N -3.223 105.914 108.800 0.561 0.000 3.209 236 G HA2 0.776 4.605 3.960 -0.217 0.000 0.236 236 G HA3 0.776 4.605 3.960 -0.217 0.000 0.236 236 G C 1.236 176.208 174.900 0.120 0.000 1.329 236 G CA 1.032 46.433 45.100 0.501 0.000 1.015 236 G HN 2.592 nan 8.290 nan 0.000 0.571 237 G N -2.024 106.893 108.800 0.196 0.000 2.195 237 G HA2 -0.180 3.650 3.960 -0.217 0.000 0.224 237 G HA3 -0.180 3.650 3.960 -0.217 0.000 0.224 237 G C 0.244 175.215 174.900 0.117 0.000 0.990 237 G CA 0.014 45.162 45.100 0.081 0.000 0.639 237 G HN 0.637 nan 8.290 nan 0.000 0.514 238 F N 3.333 123.526 119.950 0.404 0.000 2.578 238 F HA 0.383 4.781 4.527 -0.216 0.000 0.376 238 F C -0.778 175.249 175.800 0.378 0.000 1.085 238 F CA -1.377 56.852 58.000 0.382 0.000 1.260 238 F CB 0.178 39.418 39.000 0.399 0.000 1.095 238 F HN -0.056 nan 8.300 nan 0.000 0.573 239 P HA 0.103 nan 4.420 nan 0.000 0.271 239 P C 0.281 177.774 177.300 0.322 0.000 1.216 239 P CA -0.102 63.215 63.100 0.360 0.000 0.776 239 P CB 1.167 33.044 31.700 0.297 0.000 0.881 240 G N 0.352 109.270 108.800 0.198 0.000 3.192 240 G HA2 0.154 3.984 3.960 -0.217 0.000 0.239 240 G HA3 0.154 3.984 3.960 -0.217 0.000 0.239 240 G C 0.282 175.202 174.900 0.033 0.000 1.084 240 G CA 0.120 45.241 45.100 0.034 0.000 0.784 240 G HN 0.677 nan 8.290 nan 0.000 0.540 241 S N -0.322 115.438 115.700 0.100 0.000 2.599 241 S HA 0.430 4.770 4.470 -0.217 0.000 0.287 241 S C 0.838 175.502 174.600 0.107 0.000 1.105 241 S CA -0.209 58.048 58.200 0.095 0.000 0.899 241 S CB 1.842 65.111 63.200 0.115 0.000 1.100 241 S HN 0.063 nan 8.310 nan 0.000 0.482 242 E N 1.339 121.595 120.200 0.093 0.000 2.358 242 E HA 0.028 4.247 4.350 -0.217 0.000 0.195 242 E C 0.996 177.650 176.600 0.091 0.000 1.010 242 E CA 0.885 57.340 56.400 0.091 0.000 0.856 242 E CB -0.384 29.360 29.700 0.074 0.000 0.795 242 E HN 0.690 nan 8.360 nan 0.000 0.504 243 D N 1.577 122.036 120.400 0.097 0.000 2.104 243 D HA -0.140 4.370 4.640 -0.217 0.000 0.194 243 D C 0.517 176.875 176.300 0.095 0.000 0.994 243 D CA 1.719 55.776 54.000 0.094 0.000 0.830 243 D CB -0.450 40.416 40.800 0.110 0.000 0.959 243 D HN 0.237 nan 8.370 nan 0.000 0.452 244 T N -1.250 113.373 114.554 0.115 0.000 2.923 244 T HA -0.089 4.131 4.350 -0.217 0.000 0.304 244 T C 1.007 175.767 174.700 0.100 0.000 1.044 244 T CA 0.331 62.502 62.100 0.118 0.000 1.141 244 T CB 0.985 69.942 68.868 0.148 0.000 1.023 244 T HN 0.097 nan 8.240 nan 0.000 0.533 245 K N 2.695 123.145 120.400 0.084 0.000 1.985 245 K HA 0.016 4.206 4.320 -0.217 0.000 0.210 245 K C 1.014 177.662 176.600 0.080 0.000 1.047 245 K CA 0.730 57.058 56.287 0.068 0.000 0.932 245 K CB -0.636 31.896 32.500 0.052 0.000 0.716 245 K HN 0.618 nan 8.250 nan 0.000 0.439 246 L N 2.726 124.004 121.223 0.092 0.000 2.565 246 L HA 0.100 4.309 4.340 -0.217 0.000 0.275 246 L C -0.298 176.652 176.870 0.133 0.000 1.137 246 L CA 0.647 55.549 54.840 0.102 0.000 0.915 246 L CB -0.284 41.843 42.059 0.114 0.000 1.232 246 L HN 0.151 nan 8.230 nan 0.000 0.473 247 K N 3.499 123.970 120.400 0.118 0.000 2.202 247 K HA 0.023 4.212 4.320 -0.217 0.000 0.264 247 K C 0.946 177.660 176.600 0.190 0.000 1.010 247 K CA -0.415 55.966 56.287 0.158 0.000 0.940 247 K CB 0.669 33.239 32.500 0.116 0.000 0.983 247 K HN 0.533 nan 8.250 nan 0.000 0.475 248 F N 2.829 122.841 119.950 0.103 0.000 2.065 248 F HA -0.209 4.187 4.527 -0.218 0.000 0.298 248 F C 1.375 177.161 175.800 -0.023 0.000 1.112 248 F CA 2.033 60.083 58.000 0.084 0.000 1.212 248 F CB -0.080 39.013 39.000 0.156 0.000 0.975 248 F HN 0.751 nan 8.300 nan 0.000 0.476 249 E N -0.038 120.071 120.200 -0.151 0.000 2.338 249 E HA -0.182 4.038 4.350 -0.217 0.000 0.197 249 E C 2.016 178.494 176.600 -0.203 0.000 1.007 249 E CA 1.032 57.259 56.400 -0.289 0.000 0.849 249 E CB -0.311 29.316 29.700 -0.123 0.000 0.774 249 E HN 0.678 nan 8.360 nan 0.000 0.506 250 E N 0.393 120.530 120.200 -0.105 0.000 2.106 250 E HA -0.152 4.067 4.350 -0.217 0.000 0.192 250 E C 1.710 178.244 176.600 -0.110 0.000 0.984 250 E CA 0.878 57.234 56.400 -0.073 0.000 0.806 250 E CB 0.016 29.709 29.700 -0.012 0.000 0.750 250 E HN 0.273 nan 8.360 nan 0.000 0.458 251 I N 0.829 121.303 120.570 -0.160 0.000 2.277 251 I HA -0.206 3.833 4.170 -0.217 0.000 0.243 251 I C 2.730 178.660 176.117 -0.312 0.000 1.094 251 I CA 1.523 62.685 61.300 -0.230 0.000 1.393 251 I CB -0.520 37.298 38.000 -0.303 0.000 1.078 251 I HN 0.287 nan 8.210 nan 0.000 0.417 252 T N -1.390 112.879 114.554 -0.475 0.000 2.833 252 T HA -0.162 4.058 4.350 -0.217 0.000 0.269 252 T C 1.987 176.491 174.700 -0.327 0.000 1.054 252 T CA 1.420 63.205 62.100 -0.525 0.000 1.135 252 T CB -0.718 67.642 68.868 -0.847 0.000 0.869 252 T HN 0.437 nan 8.240 nan 0.000 0.466 253 S N 1.795 117.338 115.700 -0.261 0.000 2.423 253 S HA -0.068 4.271 4.470 -0.217 0.000 0.231 253 S C 2.137 176.669 174.600 -0.113 0.000 1.014 253 S CA 0.946 59.046 58.200 -0.167 0.000 0.965 253 S CB -0.872 62.248 63.200 -0.133 0.000 0.785 253 S HN 0.751 nan 8.310 nan 0.000 0.495 254 V N -1.268 118.587 119.914 -0.099 0.000 3.125 254 V HA 0.320 4.310 4.120 -0.217 0.000 0.249 254 V C 2.144 178.224 176.094 -0.023 0.000 1.113 254 V CA 0.334 62.608 62.300 -0.044 0.000 1.106 254 V CB -0.886 30.930 31.823 -0.012 0.000 0.768 254 V HN 0.430 nan 8.190 nan 0.000 0.468 255 I N 1.479 122.014 120.570 -0.058 0.000 2.226 255 I HA -0.169 3.871 4.170 -0.217 0.000 0.245 255 I C 2.625 178.736 176.117 -0.011 0.000 1.100 255 I CA 1.806 63.099 61.300 -0.011 0.000 1.374 255 I CB -0.574 37.389 38.000 -0.061 0.000 1.057 255 I HN 0.339 nan 8.210 nan 0.000 0.413 256 N N 0.826 119.483 118.700 -0.072 0.000 2.061 256 N HA -0.153 4.457 4.740 -0.217 0.000 0.193 256 N C -0.760 174.739 175.510 -0.019 0.000 1.030 256 N CA 1.640 54.653 53.050 -0.062 0.000 0.856 256 N CB -1.796 36.628 38.487 -0.106 0.000 1.023 256 N HN 0.271 nan 8.380 nan 0.000 0.424 257 P HA -0.004 nan 4.420 nan 0.000 0.217 257 P C 1.067 178.372 177.300 0.009 0.000 1.150 257 P CA 1.391 64.482 63.100 -0.016 0.000 0.832 257 P CB -0.075 31.611 31.700 -0.024 0.000 0.787 258 A N -0.253 122.611 122.820 0.072 0.000 1.877 258 A HA -0.154 4.036 4.320 -0.217 0.000 0.216 258 A C 2.245 179.982 177.584 0.254 0.000 1.186 258 A CA 1.428 53.581 52.037 0.194 0.000 0.620 258 A CB -1.659 17.494 19.000 0.255 0.000 0.822 258 A HN 0.105 nan 8.150 nan 0.000 0.443 259 L N -0.497 120.841 121.223 0.191 0.000 2.046 259 L HA -0.198 4.012 4.340 -0.217 0.000 0.208 259 L C 2.064 179.037 176.870 0.171 0.000 1.077 259 L CA 1.493 56.466 54.840 0.221 0.000 0.747 259 L CB -0.744 41.383 42.059 0.114 0.000 0.896 259 L HN 0.294 nan 8.230 nan 0.000 0.432 260 D N -0.036 120.404 120.400 0.068 0.000 2.144 260 D HA -0.183 4.327 4.640 -0.217 0.000 0.199 260 D C 2.092 178.370 176.300 -0.036 0.000 0.984 260 D CA 1.103 55.115 54.000 0.019 0.000 0.834 260 D CB 0.009 40.801 40.800 -0.012 0.000 0.955 260 D HN 0.258 nan 8.370 nan 0.000 0.465 261 K N -0.412 119.921 120.400 -0.113 0.000 2.001 261 K HA -0.135 4.055 4.320 -0.217 0.000 0.208 261 K C 1.809 178.188 176.600 -0.368 0.000 1.048 261 K CA 1.035 57.133 56.287 -0.316 0.000 0.932 261 K CB -0.071 32.083 32.500 -0.577 0.000 0.715 261 K HN 0.107 nan 8.250 nan 0.000 0.437 262 Y N -1.194 119.071 120.300 -0.059 0.000 2.490 262 Y HA 0.118 4.538 4.550 -0.217 0.000 0.285 262 Y C 0.237 175.796 175.900 -0.567 0.000 1.117 262 Y CA 0.312 58.247 58.100 -0.275 0.000 1.262 262 Y CB 0.489 38.815 38.460 -0.223 0.000 1.043 262 Y HN -0.069 nan 8.280 nan 0.000 0.553 263 F N 1.252 121.234 119.950 0.053 0.000 2.646 263 F HA 0.378 4.775 4.527 -0.217 0.000 0.336 263 F C -2.551 173.254 175.800 0.009 0.000 1.437 263 F CA -2.908 55.089 58.000 -0.004 0.000 1.142 263 F CB 0.444 39.413 39.000 -0.050 0.000 1.530 263 F HN -0.210 nan 8.300 nan 0.000 0.591 264 P HA 0.026 nan 4.420 nan 0.000 0.267 264 P C 0.872 178.229 177.300 0.095 0.000 1.200 264 P CA 0.281 63.421 63.100 0.068 0.000 0.772 264 P CB 1.263 32.975 31.700 0.021 0.000 0.855 265 S N 0.967 116.713 115.700 0.076 0.000 2.419 265 S HA -0.196 4.143 4.470 -0.217 0.000 0.233 265 S C 1.485 176.130 174.600 0.075 0.000 1.016 265 S CA 1.192 59.439 58.200 0.079 0.000 0.974 265 S CB -1.020 62.215 63.200 0.058 0.000 0.786 265 S HN 0.658 nan 8.310 nan 0.000 0.492 266 D N 2.463 122.898 120.400 0.059 0.000 2.263 266 D HA -0.158 4.352 4.640 -0.217 0.000 0.208 266 D C 1.826 178.167 176.300 0.068 0.000 0.971 266 D CA 1.431 55.462 54.000 0.053 0.000 0.867 266 D CB -0.372 40.450 40.800 0.037 0.000 0.929 266 D HN 0.653 nan 8.370 nan 0.000 0.492 267 S N -0.806 114.948 115.700 0.090 0.000 2.481 267 S HA 0.200 4.539 4.470 -0.217 0.000 0.231 267 S C 1.939 176.623 174.600 0.139 0.000 0.996 267 S CA 0.834 59.103 58.200 0.116 0.000 0.942 267 S CB -0.222 63.065 63.200 0.145 0.000 0.768 267 S HN 0.578 nan 8.310 nan 0.000 0.520 268 G N 0.338 109.215 108.800 0.129 0.000 2.157 268 G HA2 -0.246 3.584 3.960 -0.217 0.000 0.248 268 G HA3 -0.246 3.584 3.960 -0.217 0.000 0.248 268 G C 0.145 175.154 174.900 0.181 0.000 0.979 268 G CA 0.063 45.238 45.100 0.126 0.000 0.650 268 G HN 0.956 nan 8.290 nan 0.000 0.529 269 V N 0.833 120.884 119.914 0.228 0.000 2.843 269 V HA 0.528 4.518 4.120 -0.217 0.000 0.305 269 V C 0.998 177.223 176.094 0.219 0.000 1.065 269 V CA 0.292 62.765 62.300 0.288 0.000 1.116 269 V CB 1.185 33.209 31.823 0.334 0.000 0.968 269 V HN 0.492 nan 8.190 nan 0.000 0.487 270 R N 6.297 126.940 120.500 0.238 0.000 2.343 270 R HA 0.552 4.762 4.340 -0.217 0.000 0.320 270 R C -1.061 175.292 176.300 0.088 0.000 0.956 270 R CA -0.622 55.584 56.100 0.178 0.000 0.836 270 R CB 0.963 31.408 30.300 0.242 0.000 1.151 270 R HN 0.771 nan 8.270 nan 0.000 0.450 271 I N 7.171 127.778 120.570 0.061 0.000 2.377 271 I HA 0.387 4.426 4.170 -0.217 0.000 0.293 271 I C 0.277 176.431 176.117 0.062 0.000 0.987 271 I CA -0.906 60.394 61.300 0.001 0.000 1.185 271 I CB 1.540 39.525 38.000 -0.025 0.000 1.341 271 I HN 0.592 nan 8.210 nan 0.000 0.455 272 I N 2.780 123.362 120.570 0.020 0.000 3.145 272 I HA 1.020 5.059 4.170 -0.217 0.000 0.313 272 I C -0.832 175.336 176.117 0.085 0.000 1.122 272 I CA -0.661 60.689 61.300 0.082 0.000 0.987 272 I CB 2.325 40.265 38.000 -0.100 0.000 1.236 272 I HN 0.599 nan 8.210 nan 0.000 0.453 273 A N 2.272 125.215 122.820 0.205 0.000 2.564 273 A HA 0.730 4.919 4.320 -0.217 0.000 0.288 273 A C -0.985 176.730 177.584 0.219 0.000 1.164 273 A CA -0.622 51.571 52.037 0.260 0.000 0.712 273 A CB 1.774 21.091 19.000 0.529 0.000 1.303 273 A HN 0.808 nan 8.150 nan 0.000 0.418 274 E N 1.163 121.515 120.200 0.253 0.000 3.896 274 E HA 0.236 4.456 4.350 -0.217 0.000 0.217 274 E C -2.657 174.109 176.600 0.277 0.000 1.150 274 E CA -1.586 54.931 56.400 0.194 0.000 1.338 274 E CB 0.804 30.560 29.700 0.095 0.000 1.242 274 E HN 0.439 nan 8.360 nan 0.000 0.435 275 P HA 0.026 nan 4.420 nan 0.000 0.271 275 P C 0.265 177.780 177.300 0.358 0.000 1.216 275 P CA 0.282 63.648 63.100 0.444 0.000 0.771 275 P CB 1.975 33.870 31.700 0.326 0.000 0.864 276 G N 4.061 113.070 108.800 0.348 0.000 2.613 276 G HA2 -0.036 3.794 3.960 -0.217 0.000 0.218 276 G HA3 -0.036 3.794 3.960 -0.217 0.000 0.218 276 G C 1.310 176.410 174.900 0.334 0.000 1.508 276 G CA -0.112 45.103 45.100 0.192 0.000 0.788 276 G HN 0.512 nan 8.290 nan 0.000 0.603 277 R N -0.624 120.064 120.500 0.313 0.000 2.127 277 R HA -0.127 4.082 4.340 -0.217 0.000 0.238 277 R C 2.182 178.633 176.300 0.252 0.000 1.134 277 R CA 1.742 57.999 56.100 0.263 0.000 0.975 277 R CB -1.106 29.399 30.300 0.342 0.000 0.865 277 R HN 0.389 nan 8.270 nan 0.000 0.447 278 Y N 1.211 121.646 120.300 0.224 0.000 2.102 278 Y HA -0.351 4.068 4.550 -0.219 0.000 0.280 278 Y C 1.696 177.584 175.900 -0.020 0.000 1.178 278 Y CA 1.908 60.052 58.100 0.073 0.000 1.146 278 Y CB -0.547 37.936 38.460 0.038 0.000 0.968 278 Y HN 0.033 nan 8.280 nan 0.000 0.504 279 Y N -1.048 119.248 120.300 -0.006 0.000 2.314 279 Y HA -0.084 4.335 4.550 -0.219 0.000 0.293 279 Y C 2.380 178.212 175.900 -0.113 0.000 1.129 279 Y CA 1.892 59.917 58.100 -0.125 0.000 1.201 279 Y CB -0.068 38.395 38.460 0.005 0.000 0.999 279 Y HN 0.174 nan 8.280 nan 0.000 0.541 280 V N -4.739 115.254 119.914 0.132 0.000 3.502 280 V HA 0.477 4.467 4.120 -0.217 0.000 0.288 280 V C 1.775 177.926 176.094 0.093 0.000 1.461 280 V CA 0.444 62.813 62.300 0.114 0.000 1.029 280 V CB -0.339 31.538 31.823 0.091 0.000 0.843 280 V HN 0.094 nan 8.190 nan 0.000 0.438 281 A N 2.506 125.363 122.820 0.061 0.000 1.865 281 A HA -0.155 4.035 4.320 -0.217 0.000 0.217 281 A C 2.419 180.071 177.584 0.113 0.000 1.191 281 A CA 2.677 54.759 52.037 0.075 0.000 0.623 281 A CB -0.981 18.076 19.000 0.094 0.000 0.826 281 A HN 1.058 nan 8.150 nan 0.000 0.444 282 S N -0.517 115.233 115.700 0.083 0.000 2.561 282 S HA 0.340 4.679 4.470 -0.217 0.000 0.225 282 S C 1.771 176.443 174.600 0.120 0.000 0.977 282 S CA 0.836 59.093 58.200 0.094 0.000 0.926 282 S CB -0.223 63.004 63.200 0.046 0.000 0.769 282 S HN 0.809 nan 8.310 nan 0.000 0.533 283 A N 0.694 123.611 122.820 0.162 0.000 2.014 283 A HA 0.316 4.506 4.320 -0.217 0.000 0.218 283 A C 0.348 177.999 177.584 0.112 0.000 1.163 283 A CA 0.443 52.566 52.037 0.144 0.000 0.652 283 A CB -0.450 18.655 19.000 0.175 0.000 0.808 283 A HN 0.501 nan 8.150 nan 0.000 0.449 284 F N 0.080 120.047 119.950 0.029 0.000 2.427 284 F HA 0.466 4.865 4.527 -0.213 0.000 0.346 284 F C 0.215 176.104 175.800 0.148 0.000 1.120 284 F CA -0.335 57.704 58.000 0.066 0.000 1.033 284 F CB 1.808 40.792 39.000 -0.027 0.000 1.126 284 F HN -0.252 nan 8.300 nan 0.000 0.462 285 T N 5.126 119.842 114.554 0.271 0.000 2.792 285 T HA 0.473 4.693 4.350 -0.217 0.000 0.280 285 T C -1.077 173.689 174.700 0.110 0.000 0.990 285 T CA -0.471 61.736 62.100 0.179 0.000 0.960 285 T CB 1.222 70.127 68.868 0.062 0.000 0.939 285 T HN 0.349 nan 8.240 nan 0.000 0.439 286 L N 3.766 124.994 121.223 0.008 0.000 2.289 286 L HA 0.795 5.005 4.340 -0.217 0.000 0.285 286 L C -0.273 176.485 176.870 -0.187 0.000 1.049 286 L CA -0.461 54.164 54.840 -0.359 0.000 0.804 286 L CB 0.624 42.395 42.059 -0.481 0.000 1.195 286 L HN 0.720 nan 8.230 nan 0.000 0.428 287 A N 5.793 128.361 122.820 -0.419 0.000 2.271 287 A HA 0.688 4.878 4.320 -0.217 0.000 0.317 287 A C -0.755 176.863 177.584 0.057 0.000 1.245 287 A CA -0.305 51.568 52.037 -0.273 0.000 0.857 287 A CB 0.807 19.285 19.000 -0.870 0.000 1.175 287 A HN 0.976 nan 8.150 nan 0.000 0.512 288 V N 1.187 121.280 119.914 0.298 0.000 2.715 288 V HA 0.592 4.581 4.120 -0.217 0.000 0.310 288 V C -0.162 176.017 176.094 0.142 0.000 1.054 288 V CA -1.116 61.338 62.300 0.258 0.000 0.928 288 V CB 1.850 33.814 31.823 0.236 0.000 1.007 288 V HN 0.843 nan 8.190 nan 0.000 0.437 289 N N 2.281 120.874 118.700 -0.178 0.000 2.456 289 N HA 0.478 5.087 4.740 -0.217 0.000 0.296 289 N C -0.772 174.597 175.510 -0.234 0.000 1.102 289 N CA -0.718 51.999 53.050 -0.556 0.000 0.924 289 N CB 1.732 39.680 38.487 -0.899 0.000 1.186 289 N HN 0.792 nan 8.380 nan 0.000 0.492 290 I N 4.821 125.259 120.570 -0.221 0.000 2.421 290 I HA 0.030 4.069 4.170 -0.217 0.000 0.291 290 I C 1.769 177.854 176.117 -0.052 0.000 1.089 290 I CA -0.049 61.211 61.300 -0.066 0.000 1.354 290 I CB 0.488 38.450 38.000 -0.063 0.000 1.413 290 I HN 0.575 nan 8.210 nan 0.000 0.513 291 I N 3.445 124.022 120.570 0.013 0.000 3.228 291 I HA 0.457 4.496 4.170 -0.217 0.000 0.279 291 I C 0.850 176.982 176.117 0.025 0.000 1.221 291 I CA 0.188 61.489 61.300 0.002 0.000 1.458 291 I CB 0.210 38.209 38.000 -0.001 0.000 1.105 291 I HN 0.502 nan 8.210 nan 0.000 0.445 292 A N 0.992 123.869 122.820 0.095 0.000 2.610 292 A HA 0.788 4.978 4.320 -0.217 0.000 0.291 292 A C -1.169 176.552 177.584 0.229 0.000 1.086 292 A CA -0.664 51.402 52.037 0.047 0.000 0.677 292 A CB 1.697 20.575 19.000 -0.204 0.000 1.278 292 A HN 0.205 nan 8.150 nan 0.000 0.414 293 K N 0.759 121.240 120.400 0.136 0.000 2.557 293 K HA 0.528 4.718 4.320 -0.217 0.000 0.257 293 K C -1.738 174.914 176.600 0.087 0.000 0.933 293 K CA -0.469 55.921 56.287 0.172 0.000 0.820 293 K CB 1.619 34.213 32.500 0.157 0.000 1.330 293 K HN 0.714 nan 8.250 nan 0.000 0.432 294 K N 1.479 121.922 120.400 0.073 0.000 2.435 294 K HA 0.450 4.640 4.320 -0.217 0.000 0.251 294 K C -1.259 175.304 176.600 -0.061 0.000 0.954 294 K CA -1.014 55.282 56.287 0.014 0.000 0.820 294 K CB 2.391 34.897 32.500 0.010 0.000 1.292 294 K HN 0.488 nan 8.250 nan 0.000 0.436 295 T N 1.211 115.683 114.554 -0.137 0.000 2.792 295 T HA 0.334 4.553 4.350 -0.217 0.000 0.280 295 T C -0.750 173.705 174.700 -0.408 0.000 0.990 295 T CA -0.655 61.170 62.100 -0.458 0.000 0.960 295 T CB 1.219 69.820 68.868 -0.445 0.000 0.939 295 T HN 0.172 nan 8.240 nan 0.000 0.439 296 V N 3.967 123.577 119.914 -0.506 0.000 2.334 296 V HA 0.451 4.441 4.120 -0.217 0.000 0.281 296 V C -0.709 175.197 176.094 -0.313 0.000 1.016 296 V CA -1.072 61.069 62.300 -0.264 0.000 0.832 296 V CB 0.556 32.282 31.823 -0.160 0.000 0.999 296 V HN 0.826 nan 8.190 nan 0.000 0.439 312 Q N 1.214 120.342 119.800 -1.121 0.000 1.942 312 Q HA -0.004 4.206 4.340 -0.217 0.000 0.203 312 Q C 1.105 176.836 176.000 -0.448 0.000 0.987 312 Q CA 2.309 57.827 55.803 -0.474 0.000 0.844 312 Q CB -0.349 28.248 28.738 -0.234 0.000 0.911 312 Q HN 0.449 nan 8.270 nan 0.000 0.423 313 T N -2.488 111.683 114.554 -0.639 0.000 2.907 313 T HA 0.655 4.875 4.350 -0.217 0.000 0.292 313 T C -0.726 173.507 174.700 -0.778 0.000 1.043 313 T CA -0.786 61.048 62.100 -0.443 0.000 1.003 313 T CB 1.276 70.032 68.868 -0.186 0.000 1.084 313 T HN -0.038 nan 8.240 nan 0.000 0.483 314 F N 0.661 120.454 119.950 -0.262 0.000 2.563 314 F HA 0.695 5.090 4.527 -0.219 0.000 0.316 314 F C 0.041 175.580 175.800 -0.436 0.000 1.076 314 F CA -1.206 56.529 58.000 -0.442 0.000 0.921 314 F CB 2.561 41.179 39.000 -0.636 0.000 1.209 314 F HN 0.433 nan 8.300 nan 0.000 0.462 315 M N 3.418 122.859 119.600 -0.265 0.000 2.253 315 M HA 0.439 4.788 4.480 -0.217 0.000 0.314 315 M C -1.748 174.384 176.300 -0.281 0.000 1.019 315 M CA -0.595 54.611 55.300 -0.155 0.000 0.932 315 M CB 1.701 34.264 32.600 -0.063 0.000 1.606 315 M HN 0.409 nan 8.290 nan 0.000 0.430 316 Y N 1.808 122.173 120.300 0.109 0.000 2.352 316 Y HA 0.537 4.955 4.550 -0.220 0.000 0.339 316 Y C -1.021 174.885 175.900 0.010 0.000 0.992 316 Y CA -0.793 57.367 58.100 0.099 0.000 1.100 316 Y CB 1.138 39.628 38.460 0.050 0.000 1.192 316 Y HN 0.434 nan 8.280 nan 0.000 0.458 317 Y N 2.219 122.662 120.300 0.237 0.000 2.352 317 Y HA 0.595 5.015 4.550 -0.216 0.000 0.339 317 Y C 0.070 176.028 175.900 0.096 0.000 0.992 317 Y CA -1.305 56.890 58.100 0.158 0.000 1.100 317 Y CB 1.438 39.931 38.460 0.054 0.000 1.192 317 Y HN 0.431 nan 8.280 nan 0.000 0.458 318 V N -0.188 119.833 119.914 0.179 0.000 3.113 318 V HA 0.578 4.567 4.120 -0.217 0.000 0.316 318 V C -0.102 176.016 176.094 0.040 0.000 1.125 318 V CA -1.147 61.207 62.300 0.091 0.000 1.026 318 V CB 2.208 34.086 31.823 0.092 0.000 1.080 318 V HN 0.787 nan 8.190 nan 0.000 0.444 319 N N -0.010 118.701 118.700 0.019 0.000 2.378 319 N HA 0.307 4.916 4.740 -0.217 0.000 0.243 319 N C -0.626 174.902 175.510 0.030 0.000 1.137 319 N CA -0.073 52.969 53.050 -0.012 0.000 0.862 319 N CB -0.097 38.398 38.487 0.012 0.000 1.116 319 N HN 0.832 nan 8.380 nan 0.000 0.499 320 D N -1.727 118.715 120.400 0.070 0.000 2.736 320 D HA 0.707 5.216 4.640 -0.217 0.000 0.223 320 D C -0.649 175.787 176.300 0.226 0.000 1.231 320 D CA -0.365 53.717 54.000 0.137 0.000 0.818 320 D CB 2.068 42.937 40.800 0.114 0.000 1.587 320 D HN 0.210 nan 8.370 nan 0.000 0.463 321 G N -0.498 108.471 108.800 0.282 0.000 2.731 321 G HA2 0.357 4.186 3.960 -0.217 0.000 0.309 321 G HA3 0.357 4.186 3.960 -0.217 0.000 0.309 321 G C 0.708 175.786 174.900 0.296 0.000 1.273 321 G CA 0.004 45.264 45.100 0.267 0.000 0.798 321 G HN 0.693 nan 8.290 nan 0.000 0.509 322 V N -2.017 117.996 119.914 0.164 0.000 2.913 322 V HA 0.028 4.018 4.120 -0.217 0.000 0.260 322 V C 1.820 177.899 176.094 -0.024 0.000 1.098 322 V CA 1.655 63.980 62.300 0.043 0.000 1.121 322 V CB -1.098 30.652 31.823 -0.122 0.000 0.714 322 V HN 0.555 nan 8.190 nan 0.000 0.487 323 Y N 1.732 122.115 120.300 0.138 0.000 2.517 323 Y HA 0.466 4.909 4.550 -0.178 0.000 0.281 323 Y C 2.214 178.214 175.900 0.167 0.000 1.125 323 Y CA 0.686 58.875 58.100 0.148 0.000 1.283 323 Y CB -0.162 38.439 38.460 0.235 0.000 1.042 323 Y HN 0.418 nan 8.280 nan 0.000 0.547 324 G N -1.180 107.796 108.800 0.294 0.000 3.329 324 G HA2 0.027 3.856 3.960 -0.217 0.000 0.180 324 G HA3 0.027 3.856 3.960 -0.217 0.000 0.180 324 G C 1.333 176.291 174.900 0.097 0.000 1.640 324 G CA 0.267 45.487 45.100 0.201 0.000 1.018 324 G HN 0.093 nan 8.290 nan 0.000 0.581 325 S N 0.192 115.886 115.700 -0.010 0.000 2.419 325 S HA -0.035 4.304 4.470 -0.217 0.000 0.233 325 S C 1.527 175.951 174.600 -0.292 0.000 1.016 325 S CA 1.037 59.128 58.200 -0.182 0.000 0.974 325 S CB -0.303 62.690 63.200 -0.346 0.000 0.786 325 S HN 0.330 nan 8.310 nan 0.000 0.492 326 F N 2.608 122.540 119.950 -0.030 0.000 2.693 326 F HA 0.172 4.562 4.527 -0.228 0.000 0.303 326 F C 1.563 177.330 175.800 -0.055 0.000 1.143 326 F CA -0.522 57.431 58.000 -0.077 0.000 1.389 326 F CB -1.116 37.790 39.000 -0.158 0.000 1.060 326 F HN 0.265 nan 8.300 nan 0.000 0.535 327 N N 0.163 118.927 118.700 0.107 0.000 2.289 327 N HA -0.233 4.376 4.740 -0.217 0.000 0.184 327 N C 1.869 177.454 175.510 0.124 0.000 1.016 327 N CA 1.402 54.522 53.050 0.118 0.000 0.872 327 N CB -0.990 37.632 38.487 0.226 0.000 0.973 327 N HN 0.396 nan 8.380 nan 0.000 0.433 328 C N -0.395 118.962 119.300 0.095 0.000 2.403 328 C HA 0.007 4.337 4.460 -0.217 0.000 0.279 328 C C 2.389 177.381 174.990 0.004 0.000 1.269 328 C CA 0.054 59.116 59.018 0.073 0.000 1.774 328 C CB -1.644 26.139 27.740 0.072 0.000 1.993 328 C HN 0.526 nan 8.230 nan 0.000 0.496 329 I N 0.795 121.364 120.570 -0.002 0.000 2.361 329 I HA -0.169 3.871 4.170 -0.217 0.000 0.251 329 I C 2.673 178.685 176.117 -0.175 0.000 1.133 329 I CA 1.629 62.882 61.300 -0.079 0.000 1.413 329 I CB -0.255 37.711 38.000 -0.056 0.000 1.073 329 I HN 0.363 nan 8.210 nan 0.000 0.424 330 L N -1.579 119.513 121.223 -0.219 0.000 2.221 330 L HA -0.071 4.138 4.340 -0.217 0.000 0.202 330 L C 2.223 178.787 176.870 -0.508 0.000 1.074 330 L CA 0.858 55.469 54.840 -0.382 0.000 0.795 330 L CB -0.464 41.312 42.059 -0.472 0.000 0.960 330 L HN 0.085 nan 8.230 nan 0.000 0.458 331 Y N -0.921 119.217 120.300 -0.271 0.000 2.347 331 Y HA -0.082 4.424 4.550 -0.073 0.000 0.294 331 Y C 1.865 177.573 175.900 -0.320 0.000 1.117 331 Y CA 0.881 58.822 58.100 -0.265 0.000 1.184 331 Y CB 0.055 38.428 38.460 -0.146 0.000 1.047 331 Y HN 0.089 nan 8.280 nan 0.000 0.546 332 D N -1.772 118.564 120.400 -0.107 0.000 2.395 332 D HA 0.022 4.532 4.640 -0.217 0.000 0.213 332 D C -0.206 176.063 176.300 -0.052 0.000 1.110 332 D CA 0.237 54.175 54.000 -0.102 0.000 0.835 332 D CB -0.183 40.593 40.800 -0.041 0.000 0.965 332 D HN 0.170 nan 8.370 nan 0.000 0.505 333 H N -1.128 117.896 119.070 -0.076 0.000 2.741 333 H HA -0.192 4.238 4.556 -0.211 0.000 0.305 333 H C 0.112 175.275 175.328 -0.275 0.000 1.169 333 H CA 0.806 56.765 56.048 -0.149 0.000 1.144 333 H CB -2.029 27.682 29.762 -0.084 0.000 1.397 333 H HN 0.293 nan 8.280 nan 0.000 0.409 334 A N 0.225 122.959 122.820 -0.143 0.000 2.351 334 A HA 0.426 4.616 4.320 -0.217 0.000 0.257 334 A C 0.004 177.392 177.584 -0.326 0.000 1.087 334 A CA -0.303 51.657 52.037 -0.128 0.000 0.798 334 A CB 0.388 19.404 19.000 0.026 0.000 1.033 334 A HN 0.475 nan 8.150 nan 0.000 0.488 335 H N -0.106 119.037 119.070 0.121 0.000 2.638 335 H HA 0.448 4.879 4.556 -0.207 0.000 0.303 335 H C 0.052 175.467 175.328 0.144 0.000 1.034 335 H CA -0.412 55.701 56.048 0.110 0.000 1.225 335 H CB 1.318 31.131 29.762 0.087 0.000 1.394 335 H HN 0.615 nan 8.280 nan 0.000 0.477 336 V N 0.879 120.942 119.914 0.248 0.000 2.834 336 V HA 0.605 4.595 4.120 -0.217 0.000 0.313 336 V C -0.408 175.866 176.094 0.299 0.000 1.060 336 V CA -0.931 61.561 62.300 0.320 0.000 0.989 336 V CB 1.909 33.980 31.823 0.414 0.000 1.041 336 V HN 0.673 nan 8.190 nan 0.000 0.459 337 K N 2.543 123.137 120.400 0.323 0.000 2.578 337 K HA 0.722 4.912 4.320 -0.217 0.000 0.250 337 K C -0.714 175.851 176.600 -0.058 0.000 0.955 337 K CA -0.421 55.955 56.287 0.147 0.000 0.825 337 K CB 2.163 34.715 32.500 0.087 0.000 1.151 337 K HN 1.069 nan 8.250 nan 0.000 0.432 338 A N 3.770 126.486 122.820 -0.173 0.000 2.409 338 A HA 0.399 4.588 4.320 -0.217 0.000 0.267 338 A C -0.619 176.748 177.584 -0.363 0.000 1.127 338 A CA -0.244 51.433 52.037 -0.600 0.000 0.795 338 A CB -0.049 18.764 19.000 -0.311 0.000 1.061 338 A HN 0.478 nan 8.150 nan 0.000 0.502 339 L N 2.817 123.789 121.223 -0.418 0.000 2.334 339 L HA 0.492 4.701 4.340 -0.217 0.000 0.276 339 L C -0.149 176.608 176.870 -0.189 0.000 1.014 339 L CA -0.370 54.340 54.840 -0.216 0.000 0.815 339 L CB 1.393 43.356 42.059 -0.159 0.000 1.268 339 L HN 0.592 nan 8.230 nan 0.000 0.428 340 L N 2.246 123.399 121.223 -0.115 0.000 2.395 340 L HA 0.253 4.463 4.340 -0.217 0.000 0.269 340 L C 1.437 178.274 176.870 -0.054 0.000 1.133 340 L CA 0.504 55.288 54.840 -0.093 0.000 0.812 340 L CB 0.402 42.410 42.059 -0.086 0.000 1.125 340 L HN 0.673 nan 8.230 nan 0.000 0.452 341 Q N 1.464 121.255 119.800 -0.016 0.000 2.163 341 Q HA -0.052 4.157 4.340 -0.217 0.000 0.198 341 Q C 0.146 176.148 176.000 0.004 0.000 0.954 341 Q CA 0.590 56.393 55.803 0.001 0.000 0.851 341 Q CB 0.343 29.112 28.738 0.052 0.000 0.928 341 Q HN 0.688 nan 8.270 nan 0.000 0.459 342 K N 1.109 121.519 120.400 0.016 0.000 2.258 342 K HA 0.080 4.270 4.320 -0.217 0.000 0.264 342 K C -0.013 176.588 176.600 0.002 0.000 1.007 342 K CA -0.565 55.731 56.287 0.015 0.000 0.941 342 K CB 0.455 32.968 32.500 0.021 0.000 0.966 342 K HN -0.008 nan 8.250 nan 0.000 0.480 343 R N 1.865 122.369 120.500 0.007 0.000 2.590 343 R HA 0.145 4.354 4.340 -0.217 0.000 0.274 343 R C -1.964 174.343 176.300 0.011 0.000 1.061 343 R CA -1.307 54.798 56.100 0.009 0.000 1.081 343 R CB -0.065 30.242 30.300 0.012 0.000 0.984 343 R HN 0.561 nan 8.270 nan 0.000 0.448 344 P HA 0.061 nan 4.420 nan 0.000 0.268 344 P C -1.283 176.034 177.300 0.028 0.000 1.208 344 P CA 0.069 63.186 63.100 0.029 0.000 0.777 344 P CB 0.528 32.255 31.700 0.045 0.000 0.875 345 K N 2.146 122.566 120.400 0.032 0.000 2.259 345 K HA 0.525 4.714 4.320 -0.217 0.000 0.249 345 K C -2.389 174.238 176.600 0.045 0.000 0.942 345 K CA -2.065 54.241 56.287 0.032 0.000 0.816 345 K CB 0.373 32.888 32.500 0.025 0.000 1.155 345 K HN 0.280 nan 8.250 nan 0.000 0.428 346 P HA -0.019 nan 4.420 nan 0.000 0.267 346 P C -0.736 176.593 177.300 0.048 0.000 1.205 346 P CA 0.251 63.375 63.100 0.041 0.000 0.765 346 P CB 0.349 32.067 31.700 0.031 0.000 0.828 347 D N 0.254 120.687 120.400 0.056 0.000 2.708 347 D HA -0.160 4.349 4.640 -0.217 0.000 0.236 347 D C 0.084 176.428 176.300 0.074 0.000 1.146 347 D CA 0.954 54.990 54.000 0.059 0.000 0.662 347 D CB -0.341 40.484 40.800 0.042 0.000 1.059 347 D HN 0.694 nan 8.370 nan 0.000 0.428 348 E N -0.141 120.118 120.200 0.099 0.000 2.349 348 E HA 0.353 4.573 4.350 -0.217 0.000 0.265 348 E C -0.108 176.550 176.600 0.096 0.000 1.064 348 E CA -0.512 55.926 56.400 0.064 0.000 0.886 348 E CB 1.160 30.865 29.700 0.010 0.000 1.036 348 E HN 0.022 nan 8.360 nan 0.000 0.413 349 K N 1.587 121.992 120.400 0.009 0.000 2.218 349 K HA 0.203 4.392 4.320 -0.217 0.000 0.276 349 K C -1.192 175.256 176.600 -0.253 0.000 1.022 349 K CA -0.257 55.977 56.287 -0.089 0.000 0.946 349 K CB 0.539 32.926 32.500 -0.188 0.000 1.000 349 K HN 0.377 nan 8.250 nan 0.000 0.468 350 Y N 1.371 121.433 120.300 -0.397 0.000 2.446 350 Y HA 0.360 4.779 4.550 -0.219 0.000 0.338 350 Y C -0.715 174.906 175.900 -0.465 0.000 1.055 350 Y CA -0.484 57.444 58.100 -0.285 0.000 1.101 350 Y CB 1.229 39.617 38.460 -0.120 0.000 1.221 350 Y HN 0.417 nan 8.280 nan 0.000 0.460 351 Y N -0.547 119.869 120.300 0.194 0.000 2.545 351 Y HA 0.365 4.784 4.550 -0.218 0.000 0.348 351 Y C -0.008 175.993 175.900 0.169 0.000 1.002 351 Y CA -1.311 56.898 58.100 0.183 0.000 1.039 351 Y CB 2.033 40.667 38.460 0.291 0.000 1.271 351 Y HN 0.441 nan 8.280 nan 0.000 0.467 352 S N 1.638 117.500 115.700 0.270 0.000 2.516 352 S HA 0.505 4.844 4.470 -0.217 0.000 0.282 352 S C -0.529 174.179 174.600 0.179 0.000 1.286 352 S CA -0.010 58.292 58.200 0.170 0.000 1.066 352 S CB -0.246 63.012 63.200 0.096 0.000 0.884 352 S HN 0.619 nan 8.310 nan 0.000 0.491 353 S N 2.776 118.577 115.700 0.168 0.000 2.627 353 S HA 0.754 5.094 4.470 -0.217 0.000 0.283 353 S C -1.111 173.553 174.600 0.107 0.000 1.127 353 S CA -0.937 57.369 58.200 0.178 0.000 0.863 353 S CB 2.020 65.419 63.200 0.331 0.000 1.121 353 S HN 0.888 nan 8.310 nan 0.000 0.479 354 S N 0.416 116.174 115.700 0.097 0.000 2.548 354 S HA 0.815 5.154 4.470 -0.217 0.000 0.286 354 S C -1.132 173.457 174.600 -0.017 0.000 1.098 354 S CA -0.803 57.381 58.200 -0.028 0.000 0.930 354 S CB 0.758 63.947 63.200 -0.018 0.000 1.070 354 S HN 0.601 nan 8.310 nan 0.000 0.480 355 I N 1.716 122.135 120.570 -0.252 0.000 2.447 355 I HA 0.496 4.535 4.170 -0.217 0.000 0.287 355 I C -1.486 174.382 176.117 -0.416 0.000 1.023 355 I CA -0.436 60.782 61.300 -0.137 0.000 1.083 355 I CB 1.378 39.355 38.000 -0.038 0.000 1.245 355 I HN 0.664 nan 8.210 nan 0.000 0.434 356 W N 3.718 124.858 121.300 -0.267 0.000 2.706 356 W HA 0.720 5.252 4.660 -0.214 0.000 0.346 356 W C 0.625 177.048 176.519 -0.160 0.000 1.071 356 W CA -0.526 56.657 57.345 -0.270 0.000 1.206 356 W CB 1.366 30.524 29.460 -0.503 0.000 1.413 356 W HN 0.466 nan 8.180 nan 0.000 0.542 357 G N 1.408 110.294 108.800 0.144 0.000 2.621 357 G HA2 0.369 4.199 3.960 -0.217 0.000 0.271 357 G HA3 0.369 4.199 3.960 -0.217 0.000 0.271 357 G C -1.806 173.160 174.900 0.111 0.000 1.236 357 G CA -0.969 44.190 45.100 0.099 0.000 0.958 357 G HN 0.327 nan 8.290 nan 0.000 0.512 358 P HA 0.059 nan 4.420 nan 0.000 0.245 358 P C 1.074 178.166 177.300 -0.346 0.000 1.203 358 P CA 0.470 63.367 63.100 -0.338 0.000 0.792 358 P CB -0.006 31.166 31.700 -0.881 0.000 0.997 359 T N -1.755 112.755 114.554 -0.074 0.000 2.860 359 T HA 0.095 4.314 4.350 -0.217 0.000 0.299 359 T C 0.531 175.366 174.700 0.224 0.000 1.045 359 T CA -0.355 61.868 62.100 0.205 0.000 1.071 359 T CB 0.045 69.130 68.868 0.362 0.000 0.985 359 T HN -0.011 nan 8.240 nan 0.000 0.537 360 C N 2.935 122.370 119.300 0.225 0.000 2.882 360 C HA 0.374 4.704 4.460 -0.217 0.000 0.492 360 C C 0.402 175.506 174.990 0.191 0.000 1.279 360 C CA -0.354 58.760 59.018 0.161 0.000 1.551 360 C CB -2.556 25.244 27.740 0.100 0.000 2.037 360 C HN 0.888 nan 8.230 nan 0.000 0.625 361 D N -0.483 120.069 120.400 0.252 0.000 2.696 361 D HA 0.291 4.800 4.640 -0.217 0.000 0.251 361 D C 1.050 177.504 176.300 0.256 0.000 1.188 361 D CA -0.269 53.902 54.000 0.284 0.000 0.876 361 D CB 1.568 42.626 40.800 0.429 0.000 1.334 361 D HN 0.283 nan 8.370 nan 0.000 0.540 362 G N 2.462 111.382 108.800 0.200 0.000 2.498 362 G HA2 -0.165 3.664 3.960 -0.217 0.000 0.219 362 G HA3 -0.165 3.664 3.960 -0.217 0.000 0.219 362 G C 1.124 176.192 174.900 0.280 0.000 1.119 362 G CA 0.383 45.606 45.100 0.205 0.000 0.766 362 G HN 0.456 nan 8.290 nan 0.000 0.552 363 L N 0.236 121.591 121.223 0.220 0.000 2.607 363 L HA 0.281 4.491 4.340 -0.217 0.000 0.228 363 L C 0.590 177.530 176.870 0.118 0.000 1.123 363 L CA 0.046 54.975 54.840 0.147 0.000 0.890 363 L CB 0.605 42.698 42.059 0.056 0.000 1.103 363 L HN -0.025 nan 8.230 nan 0.000 0.468 364 D N 1.405 121.942 120.400 0.227 0.000 2.545 364 D HA 0.029 4.539 4.640 -0.217 0.000 0.227 364 D C 0.010 176.414 176.300 0.174 0.000 1.150 364 D CA 0.124 54.242 54.000 0.197 0.000 1.046 364 D CB -0.024 40.971 40.800 0.324 0.000 1.098 364 D HN 0.025 nan 8.370 nan 0.000 0.502 365 R N 3.253 123.710 120.500 -0.072 0.000 2.513 365 R HA 0.392 4.602 4.340 -0.217 0.000 0.301 365 R C 0.621 176.679 176.300 -0.403 0.000 0.968 365 R CA -0.617 55.223 56.100 -0.433 0.000 0.872 365 R CB 0.987 30.794 30.300 -0.821 0.000 1.177 365 R HN 0.230 nan 8.270 nan 0.000 0.444 366 I N 2.657 122.940 120.570 -0.479 0.000 2.729 366 I HA 0.094 4.133 4.170 -0.217 0.000 0.256 366 I C -0.055 175.834 176.117 -0.380 0.000 1.115 366 I CA 0.373 61.375 61.300 -0.497 0.000 1.446 366 I CB 0.699 38.241 38.000 -0.763 0.000 1.176 366 I HN 0.206 nan 8.210 nan 0.000 0.446 367 V N 1.242 120.935 119.914 -0.368 0.000 2.482 367 V HA 0.133 4.122 4.120 -0.217 0.000 0.295 367 V C 0.787 176.697 176.094 -0.306 0.000 1.026 367 V CA -0.537 61.624 62.300 -0.231 0.000 0.856 367 V CB 1.712 33.474 31.823 -0.101 0.000 1.001 367 V HN 0.204 nan 8.190 nan 0.000 0.424 368 E N 4.111 124.163 120.200 -0.248 0.000 2.072 368 E HA -0.072 4.148 4.350 -0.217 0.000 0.191 368 E C 0.974 177.487 176.600 -0.144 0.000 0.985 368 E CA 0.932 57.186 56.400 -0.242 0.000 0.801 368 E CB 0.377 29.984 29.700 -0.155 0.000 0.750 368 E HN 0.617 nan 8.360 nan 0.000 0.452 369 R N -0.330 120.123 120.500 -0.078 0.000 2.522 369 R HA 0.334 4.544 4.340 -0.217 0.000 0.273 369 R C -1.714 174.589 176.300 0.006 0.000 1.133 369 R CA -0.449 55.638 56.100 -0.021 0.000 0.969 369 R CB 1.148 31.442 30.300 -0.009 0.000 1.235 369 R HN 0.270 nan 8.270 nan 0.000 0.433 370 C N 0.963 120.287 119.300 0.040 0.000 3.288 370 C HA 0.661 4.990 4.460 -0.217 0.000 0.318 370 C C -1.459 173.597 174.990 0.109 0.000 1.356 370 C CA -1.185 57.870 59.018 0.061 0.000 1.359 370 C CB 1.508 29.280 27.740 0.053 0.000 1.688 370 C HN 0.862 nan 8.230 nan 0.000 0.467 371 N N 0.708 119.485 118.700 0.128 0.000 2.424 371 N HA 0.865 5.474 4.740 -0.217 0.000 0.271 371 N C -1.113 174.582 175.510 0.308 0.000 0.985 371 N CA -0.144 53.033 53.050 0.211 0.000 0.921 371 N CB 1.005 39.591 38.487 0.166 0.000 1.149 371 N HN 0.730 nan 8.380 nan 0.000 0.492 372 L N 2.710 124.082 121.223 0.249 0.000 2.424 372 L HA 0.643 4.852 4.340 -0.217 0.000 0.258 372 L C -2.327 174.399 176.870 -0.239 0.000 0.995 372 L CA -2.143 52.711 54.840 0.023 0.000 0.821 372 L CB 2.708 44.774 42.059 0.011 0.000 1.383 372 L HN 0.331 nan 8.230 nan 0.000 0.410 373 P HA 0.014 nan 4.420 nan 0.000 0.271 373 P C -0.941 176.242 177.300 -0.194 0.000 1.244 373 P CA -0.324 62.497 63.100 -0.466 0.000 0.793 373 P CB 0.441 31.841 31.700 -0.500 0.000 0.984 374 E N 1.006 121.129 120.200 -0.128 0.000 2.366 374 E HA 0.116 4.335 4.350 -0.217 0.000 0.266 374 E C -0.494 175.774 176.600 -0.553 0.000 1.015 374 E CA 0.096 56.207 56.400 -0.482 0.000 0.906 374 E CB 0.048 29.410 29.700 -0.563 0.000 0.979 374 E HN 0.280 nan 8.360 nan 0.000 0.443 375 M N 2.950 122.167 119.600 -0.639 0.000 2.762 375 M HA 0.412 4.761 4.480 -0.217 0.000 0.306 375 M C -0.357 175.489 176.300 -0.756 0.000 1.223 375 M CA -0.871 54.026 55.300 -0.672 0.000 0.896 375 M CB 1.780 33.917 32.600 -0.772 0.000 1.684 375 M HN 0.505 nan 8.290 nan 0.000 0.491 376 H N -0.441 118.556 119.070 -0.122 0.000 2.797 376 H HA 0.403 4.829 4.556 -0.217 0.000 0.372 376 H C -1.069 174.234 175.328 -0.041 0.000 1.168 376 H CA -0.772 55.248 56.048 -0.046 0.000 1.163 376 H CB 1.695 31.428 29.762 -0.048 0.000 1.778 376 H HN 0.331 nan 8.280 nan 0.000 0.551 377 V N 1.173 121.158 119.914 0.118 0.000 2.617 377 V HA 0.164 4.153 4.120 -0.217 0.000 0.304 377 V C 1.407 177.495 176.094 -0.009 0.000 1.040 377 V CA 1.835 64.158 62.300 0.039 0.000 1.149 377 V CB 0.540 32.388 31.823 0.041 0.000 0.914 377 V HN 1.193 nan 8.190 nan 0.000 0.487 378 G N 3.641 112.379 108.800 -0.104 0.000 2.213 378 G HA2 -0.180 3.649 3.960 -0.217 0.000 0.236 378 G HA3 -0.180 3.649 3.960 -0.217 0.000 0.236 378 G C -0.057 174.696 174.900 -0.244 0.000 0.991 378 G CA 0.009 45.007 45.100 -0.171 0.000 0.629 378 G HN 0.668 nan 8.290 nan 0.000 0.517 379 D N 0.104 120.409 120.400 -0.160 0.000 2.372 379 D HA 0.481 4.991 4.640 -0.217 0.000 0.243 379 D C 0.232 176.402 176.300 -0.217 0.000 1.121 379 D CA 0.161 54.101 54.000 -0.099 0.000 0.898 379 D CB 0.432 41.194 40.800 -0.064 0.000 1.202 379 D HN 0.334 nan 8.370 nan 0.000 0.428 380 W N 0.957 122.242 121.300 -0.025 0.000 2.512 380 W HA 0.494 5.023 4.660 -0.219 0.000 0.335 380 W C 0.183 176.657 176.519 -0.074 0.000 1.088 380 W CA -0.699 56.630 57.345 -0.027 0.000 1.236 380 W CB 0.772 30.227 29.460 -0.009 0.000 1.307 380 W HN -0.046 nan 8.180 nan 0.000 0.567 381 M N 3.241 122.946 119.600 0.175 0.000 2.465 381 M HA 0.516 4.865 4.480 -0.217 0.000 0.316 381 M C -0.884 175.429 176.300 0.021 0.000 1.121 381 M CA -0.751 54.556 55.300 0.012 0.000 0.934 381 M CB 1.615 34.192 32.600 -0.038 0.000 1.692 381 M HN 0.135 nan 8.290 nan 0.000 0.444 382 L N 2.469 123.590 121.223 -0.170 0.000 2.329 382 L HA 0.619 4.828 4.340 -0.217 0.000 0.279 382 L C -1.424 175.227 176.870 -0.366 0.000 1.014 382 L CA -0.470 54.286 54.840 -0.141 0.000 0.814 382 L CB 1.332 43.327 42.059 -0.108 0.000 1.257 382 L HN 0.576 nan 8.230 nan 0.000 0.424 383 F N 0.964 120.942 119.950 0.046 0.000 2.430 383 F HA 0.371 4.771 4.527 -0.211 0.000 0.362 383 F C 0.472 176.319 175.800 0.077 0.000 1.103 383 F CA -0.634 57.426 58.000 0.100 0.000 1.045 383 F CB 1.265 40.388 39.000 0.206 0.000 1.276 383 F HN 0.451 nan 8.300 nan 0.000 0.444 384 E N 1.206 121.513 120.200 0.179 0.000 2.342 384 E HA 0.247 4.467 4.350 -0.217 0.000 0.257 384 E C -0.198 176.513 176.600 0.185 0.000 1.150 384 E CA -0.694 55.797 56.400 0.151 0.000 0.926 384 E CB 0.339 30.094 29.700 0.092 0.000 1.074 384 E HN 0.585 nan 8.360 nan 0.000 0.449 385 N N 0.366 119.166 118.700 0.166 0.000 2.738 385 N HA -0.177 4.433 4.740 -0.217 0.000 0.249 385 N C -0.469 175.143 175.510 0.170 0.000 1.047 385 N CA 0.104 53.249 53.050 0.159 0.000 0.707 385 N CB -0.393 38.180 38.487 0.143 0.000 0.937 385 N HN 0.337 nan 8.380 nan 0.000 0.545 386 M N -0.590 119.132 119.600 0.203 0.000 2.771 386 M HA 0.229 4.578 4.480 -0.217 0.000 0.341 386 M C 1.618 177.953 176.300 0.059 0.000 1.226 386 M CA 0.248 55.650 55.300 0.170 0.000 0.955 386 M CB 0.209 32.958 32.600 0.248 0.000 1.318 386 M HN 0.387 nan 8.290 nan 0.000 0.514 387 G N 0.165 108.955 108.800 -0.016 0.000 2.744 387 G HA2 0.342 4.171 3.960 -0.217 0.000 0.211 387 G HA3 0.342 4.171 3.960 -0.217 0.000 0.211 387 G C 0.457 175.119 174.900 -0.397 0.000 1.146 387 G CA 0.134 44.999 45.100 -0.391 0.000 0.787 387 G HN 0.491 nan 8.290 nan 0.000 0.534 388 A N -0.333 122.381 122.820 -0.176 0.000 2.288 388 A HA 0.625 4.814 4.320 -0.217 0.000 0.320 388 A C -0.207 177.311 177.584 -0.110 0.000 1.217 388 A CA -0.773 51.135 52.037 -0.215 0.000 0.840 388 A CB 0.238 19.230 19.000 -0.014 0.000 1.179 388 A HN 0.685 nan 8.150 nan 0.000 0.504 389 Y N 1.072 121.322 120.300 -0.083 0.000 3.589 389 Y HA -0.316 4.107 4.550 -0.212 0.000 0.218 389 Y C 1.508 177.358 175.900 -0.084 0.000 1.234 389 Y CA 1.247 59.304 58.100 -0.071 0.000 1.576 389 Y CB -2.530 35.915 38.460 -0.025 0.000 1.487 389 Y HN 0.960 nan 8.280 nan 0.000 0.616 390 T N -5.336 109.170 114.554 -0.081 0.000 3.463 390 T HA 0.140 4.360 4.350 -0.217 0.000 0.203 390 T C 1.632 176.266 174.700 -0.110 0.000 0.955 390 T CA 0.672 62.714 62.100 -0.095 0.000 1.230 390 T CB -0.815 67.968 68.868 -0.140 0.000 1.392 390 T HN 0.395 nan 8.240 nan 0.000 0.361 391 V N 1.637 121.431 119.914 -0.200 0.000 2.469 391 V HA 0.116 4.105 4.120 -0.217 0.000 0.251 391 V C 2.864 178.885 176.094 -0.121 0.000 1.064 391 V CA 1.706 63.909 62.300 -0.162 0.000 1.066 391 V CB -1.899 29.757 31.823 -0.280 0.000 0.667 391 V HN 0.703 nan 8.190 nan 0.000 0.461 392 A N 0.474 123.203 122.820 -0.153 0.000 2.019 392 A HA 0.288 4.478 4.320 -0.217 0.000 0.219 392 A C 2.200 179.738 177.584 -0.077 0.000 1.164 392 A CA 1.932 53.900 52.037 -0.115 0.000 0.644 392 A CB -0.619 18.294 19.000 -0.145 0.000 0.805 392 A HN 1.169 nan 8.150 nan 0.000 0.449 393 A N -1.455 121.324 122.820 -0.068 0.000 2.538 393 A HA 0.690 4.880 4.320 -0.217 0.000 0.269 393 A C 0.959 178.533 177.584 -0.017 0.000 1.231 393 A CA 0.537 52.523 52.037 -0.085 0.000 0.948 393 A CB -0.522 18.377 19.000 -0.169 0.000 1.110 393 A HN 0.859 nan 8.150 nan 0.000 0.529 394 A N 0.755 123.585 122.820 0.017 0.000 2.407 394 A HA 0.582 4.772 4.320 -0.217 0.000 0.248 394 A C 0.763 178.410 177.584 0.104 0.000 1.082 394 A CA 0.523 52.607 52.037 0.079 0.000 0.785 394 A CB 0.090 19.134 19.000 0.075 0.000 1.020 394 A HN 1.158 nan 8.150 nan 0.000 0.489 395 S N -0.339 115.465 115.700 0.173 0.000 2.715 395 S HA 0.648 4.987 4.470 -0.217 0.000 0.307 395 S C 0.263 174.995 174.600 0.219 0.000 1.119 395 S CA 0.180 58.493 58.200 0.190 0.000 0.937 395 S CB 1.341 64.683 63.200 0.236 0.000 1.150 395 S HN 1.315 nan 8.310 nan 0.000 0.521 396 T N -0.818 113.848 114.554 0.188 0.000 3.258 396 T HA 0.303 4.522 4.350 -0.217 0.000 0.263 396 T C -0.095 174.694 174.700 0.150 0.000 0.983 396 T CA -0.508 61.688 62.100 0.160 0.000 0.907 396 T CB -1.105 67.816 68.868 0.087 0.000 1.096 396 T HN 0.511 nan 8.240 nan 0.000 0.556 397 F N 2.935 122.921 119.950 0.060 0.000 2.629 397 F HA 0.134 4.544 4.527 -0.195 0.000 0.377 397 F C 1.138 176.907 175.800 -0.051 0.000 1.101 397 F CA 0.421 58.386 58.000 -0.058 0.000 1.301 397 F CB -0.299 38.556 39.000 -0.242 0.000 1.062 397 F HN 0.615 nan 8.300 nan 0.000 0.583 398 N N 2.794 120.956 118.700 -0.897 0.000 2.878 398 N HA -0.211 4.399 4.740 -0.217 0.000 0.247 398 N C 0.826 175.964 175.510 -0.620 0.000 1.021 398 N CA 0.576 53.178 53.050 -0.746 0.000 0.873 398 N CB -1.328 36.878 38.487 -0.467 0.000 1.128 398 N HN 1.406 nan 8.380 nan 0.000 0.571 399 G N -1.182 107.357 108.800 -0.435 0.000 2.159 399 G HA2 -0.313 3.517 3.960 -0.217 0.000 0.256 399 G HA3 -0.313 3.517 3.960 -0.217 0.000 0.256 399 G C -0.068 174.607 174.900 -0.375 0.000 0.977 399 G CA 0.305 45.174 45.100 -0.385 0.000 0.652 399 G HN 0.327 nan 8.290 nan 0.000 0.531 400 F N 2.194 122.133 119.950 -0.018 0.000 2.444 400 F HA 0.462 4.858 4.527 -0.219 0.000 0.360 400 F C 1.090 176.926 175.800 0.060 0.000 1.106 400 F CA -0.530 57.491 58.000 0.034 0.000 1.170 400 F CB 0.850 39.889 39.000 0.066 0.000 1.113 400 F HN 0.030 nan 8.300 nan 0.000 0.521 401 Q N 3.145 123.074 119.800 0.215 0.000 2.443 401 Q HA 0.261 4.471 4.340 -0.217 0.000 0.232 401 Q C 0.248 176.348 176.000 0.166 0.000 1.026 401 Q CA -0.352 55.541 55.803 0.150 0.000 0.924 401 Q CB 0.681 29.485 28.738 0.109 0.000 1.256 401 Q HN 0.572 nan 8.270 nan 0.000 0.519 402 R N 1.446 122.025 120.500 0.132 0.000 2.438 402 R HA 0.275 4.484 4.340 -0.217 0.000 0.287 402 R C -1.984 174.401 176.300 0.142 0.000 1.077 402 R CA -1.536 54.646 56.100 0.136 0.000 1.034 402 R CB -0.432 29.931 30.300 0.107 0.000 0.993 402 R HN 0.324 nan 8.270 nan 0.000 0.459 403 P HA -0.011 nan 4.420 nan 0.000 0.266 403 P C -0.762 176.636 177.300 0.163 0.000 1.195 403 P CA -0.000 63.208 63.100 0.181 0.000 0.768 403 P CB 0.446 32.234 31.700 0.146 0.000 0.838 404 N N 1.879 120.632 118.700 0.089 0.000 2.479 404 N HA 0.152 4.761 4.740 -0.217 0.000 0.257 404 N C -0.058 175.332 175.510 -0.200 0.000 1.232 404 N CA 0.221 53.200 53.050 -0.118 0.000 0.920 404 N CB 0.157 38.467 38.487 -0.295 0.000 1.105 404 N HN 0.309 nan 8.380 nan 0.000 0.444 405 I N 2.315 122.671 120.570 -0.357 0.000 2.362 405 I HA 0.215 4.254 4.170 -0.217 0.000 0.289 405 I C -0.824 174.837 176.117 -0.760 0.000 0.994 405 I CA -0.686 60.355 61.300 -0.432 0.000 1.158 405 I CB 0.668 38.421 38.000 -0.411 0.000 1.315 405 I HN 0.278 nan 8.210 nan 0.000 0.451 406 Y N 5.712 125.821 120.300 -0.319 0.000 2.331 406 Y HA 0.429 4.848 4.550 -0.217 0.000 0.338 406 Y C -0.506 175.136 175.900 -0.431 0.000 0.976 406 Y CA -0.687 57.242 58.100 -0.284 0.000 1.137 406 Y CB 0.770 39.143 38.460 -0.145 0.000 1.172 406 Y HN 0.334 nan 8.280 nan 0.000 0.478 407 Y N 2.521 122.836 120.300 0.024 0.000 2.308 407 Y HA 0.538 4.957 4.550 -0.218 0.000 0.329 407 Y C 0.255 176.145 175.900 -0.016 0.000 1.111 407 Y CA -1.013 57.048 58.100 -0.066 0.000 1.179 407 Y CB 1.181 39.575 38.460 -0.109 0.000 1.201 407 Y HN 0.395 nan 8.280 nan 0.000 0.483 408 V N 1.658 121.650 119.914 0.128 0.000 3.040 408 V HA 0.791 4.781 4.120 -0.217 0.000 0.312 408 V C -0.852 175.327 176.094 0.141 0.000 1.115 408 V CA -1.124 61.251 62.300 0.125 0.000 0.998 408 V CB 2.360 34.238 31.823 0.091 0.000 1.042 408 V HN 0.862 nan 8.190 nan 0.000 0.433 409 M N 3.305 123.004 119.600 0.164 0.000 2.365 409 M HA 0.525 4.875 4.480 -0.217 0.000 0.288 409 M C -0.228 176.185 176.300 0.189 0.000 1.152 409 M CA -0.227 55.191 55.300 0.196 0.000 0.948 409 M CB 2.377 35.155 32.600 0.296 0.000 1.729 409 M HN 1.259 nan 8.290 nan 0.000 0.487 410 S N 2.593 118.399 115.700 0.176 0.000 2.584 410 S HA 0.230 4.570 4.470 -0.217 0.000 0.270 410 S C 0.750 175.472 174.600 0.204 0.000 1.346 410 S CA -0.199 58.100 58.200 0.165 0.000 1.018 410 S CB 1.408 64.690 63.200 0.136 0.000 0.899 410 S HN 0.935 nan 8.310 nan 0.000 0.542 411 R N 2.014 122.621 120.500 0.179 0.000 2.080 411 R HA 0.010 4.220 4.340 -0.217 0.000 0.236 411 R C -1.025 175.392 176.300 0.194 0.000 1.137 411 R CA 1.935 58.165 56.100 0.216 0.000 0.943 411 R CB -1.853 28.540 30.300 0.155 0.000 0.846 411 R HN 0.603 nan 8.270 nan 0.000 0.431 412 P HA -0.176 nan 4.420 nan 0.000 0.216 412 P C 1.161 178.520 177.300 0.099 0.000 1.153 412 P CA 1.503 64.657 63.100 0.091 0.000 0.858 412 P CB -0.090 31.653 31.700 0.072 0.000 0.789 413 M N -2.843 116.840 119.600 0.137 0.000 2.175 413 M HA -0.100 4.249 4.480 -0.217 0.000 0.264 413 M C 2.030 178.440 176.300 0.183 0.000 1.063 413 M CA 1.247 56.633 55.300 0.144 0.000 1.119 413 M CB -1.769 30.925 32.600 0.156 0.000 1.377 413 M HN 0.063 nan 8.290 nan 0.000 0.415 414 W N 2.525 123.838 121.300 0.022 0.000 2.335 414 W HA -0.208 4.322 4.660 -0.218 0.000 0.311 414 W C 2.318 178.783 176.519 -0.090 0.000 1.213 414 W CA 1.600 58.916 57.345 -0.048 0.000 1.274 414 W CB -0.513 28.910 29.460 -0.061 0.000 1.148 414 W HN 0.260 nan 8.180 nan 0.000 0.498 415 Q N 0.032 119.749 119.800 -0.138 0.000 2.061 415 Q HA -0.217 3.993 4.340 -0.217 0.000 0.204 415 Q C 2.272 178.152 176.000 -0.201 0.000 0.984 415 Q CA 1.582 57.218 55.803 -0.279 0.000 0.846 415 Q CB -1.558 27.100 28.738 -0.134 0.000 0.902 415 Q HN 0.341 nan 8.270 nan 0.000 0.421 416 L N 0.608 121.783 121.223 -0.080 0.000 2.012 416 L HA -0.179 4.030 4.340 -0.217 0.000 0.210 416 L C 2.308 179.142 176.870 -0.060 0.000 1.073 416 L CA 1.795 56.609 54.840 -0.044 0.000 0.748 416 L CB -0.811 41.257 42.059 0.016 0.000 0.891 416 L HN 0.346 nan 8.230 nan 0.000 0.431 417 M N -0.052 119.516 119.600 -0.053 0.000 2.082 417 M HA -0.233 4.117 4.480 -0.217 0.000 0.258 417 M C 1.248 177.475 176.300 -0.121 0.000 1.069 417 M CA 1.433 56.703 55.300 -0.050 0.000 1.102 417 M CB -0.067 32.542 32.600 0.016 0.000 1.336 417 M HN 0.108 nan 8.290 nan 0.000 0.404 418 K N 0.000 120.253 120.400 -0.245 0.000 2.780 418 K HA 0.000 4.190 4.320 -0.217 0.000 0.191 418 K CA 0.000 56.128 56.287 -0.265 0.000 0.838 418 K CB 0.000 32.230 32.500 -0.450 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543