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 3k1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELRHLRYFV AVVEEQSFTK AADKLCIAQP PLSRQIQNLE EELGIQLLER DATA SEQUENCE GSRPVKTTPE GHFFYQYAIK LLSNVDQMVS MTKRIASVEK TIRIGFVGSL DATA SEQUENCE LFGLLPRIIH LYRQAHPNLR IELYEMGTKA QTEALKEGRI DAGFGRLKIS DATA SEQUENCE DPAIKHTLLR NERLMVAVHA SHPLNQMKDK GVHLNDLIDE KILLYPSSPK DATA SEQUENCE PNFSTHVMNI FSDHGLEPTK INEVREVQLA LGLVAAGEGI SLVPASTQSI DATA SEQUENCE QLFNLSYVPL LDPDAITPIY IAVRNMEEST YIYSLYETIR QIYAYEGFTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.401 32.600 -0.331 0.000 1.302 2 E N 0.560 120.861 120.200 0.168 0.000 2.355 2 E HA 0.532 4.884 4.350 0.003 0.000 0.261 2 E C 0.281 176.970 176.600 0.148 0.000 0.943 2 E CA -0.668 55.836 56.400 0.173 0.000 0.806 2 E CB 2.140 31.934 29.700 0.157 0.000 1.286 2 E HN 0.857 nan 8.360 nan 0.000 0.424 3 L N 0.561 121.813 121.223 0.048 0.000 2.275 3 L HA -0.071 4.271 4.340 0.003 0.000 0.215 3 L C 2.534 179.388 176.870 -0.027 0.000 1.119 3 L CA 0.899 55.750 54.840 0.018 0.000 0.790 3 L CB -0.265 41.793 42.059 -0.002 0.000 0.919 3 L HN 0.411 nan 8.230 nan 0.000 0.443 4 R N -0.197 120.225 120.500 -0.129 0.000 2.091 4 R HA -0.213 4.129 4.340 0.003 0.000 0.238 4 R C 2.246 178.255 176.300 -0.485 0.000 1.136 4 R CA 1.872 57.715 56.100 -0.429 0.000 0.959 4 R CB -0.228 29.715 30.300 -0.595 0.000 0.856 4 R HN 0.397 nan 8.270 nan 0.000 0.437 5 H N 0.117 119.079 119.070 -0.179 0.000 2.352 5 H HA -0.107 4.450 4.556 0.003 0.000 0.299 5 H C 2.006 177.432 175.328 0.163 0.000 1.097 5 H CA 1.983 58.031 56.048 -0.000 0.000 1.311 5 H CB -0.111 29.672 29.762 0.035 0.000 1.377 5 H HN 0.177 nan 8.280 nan 0.000 0.504 6 L N -0.162 121.212 121.223 0.251 0.000 2.056 6 L HA -0.112 4.230 4.340 0.003 0.000 0.207 6 L C 2.415 179.436 176.870 0.252 0.000 1.078 6 L CA 1.203 56.194 54.840 0.250 0.000 0.749 6 L CB -0.326 41.791 42.059 0.096 0.000 0.901 6 L HN 0.165 nan 8.230 nan 0.000 0.433 7 R N -1.144 119.457 120.500 0.168 0.000 2.092 7 R HA -0.147 4.195 4.340 0.003 0.000 0.231 7 R C 2.333 178.831 176.300 0.330 0.000 1.119 7 R CA 1.252 57.467 56.100 0.191 0.000 0.970 7 R CB -0.261 30.121 30.300 0.137 0.000 0.864 7 R HN 0.213 nan 8.270 nan 0.000 0.440 8 Y N -0.653 119.719 120.300 0.120 0.000 2.242 8 Y HA -0.169 4.383 4.550 0.003 0.000 0.291 8 Y C 1.971 177.962 175.900 0.151 0.000 1.137 8 Y CA 0.322 58.486 58.100 0.108 0.000 1.181 8 Y CB -0.727 37.789 38.460 0.093 0.000 0.989 8 Y HN 0.008 nan 8.280 nan 0.000 0.527 9 F N -0.170 119.940 119.950 0.267 0.000 2.084 9 F HA -0.161 4.368 4.527 0.003 0.000 0.296 9 F C 2.250 178.157 175.800 0.179 0.000 1.111 9 F CA 1.178 59.304 58.000 0.210 0.000 1.224 9 F CB -0.785 38.403 39.000 0.313 0.000 0.991 9 F HN -0.211 nan 8.300 nan 0.000 0.471 10 V N 0.769 120.783 119.914 0.167 0.000 2.287 10 V HA -0.345 3.777 4.120 0.003 0.000 0.248 10 V C 2.777 178.880 176.094 0.015 0.000 1.053 10 V CA 1.953 64.335 62.300 0.137 0.000 1.027 10 V CB -1.597 30.338 31.823 0.187 0.000 0.646 10 V HN 0.510 nan 8.190 nan 0.000 0.447 11 A N -0.457 122.373 122.820 0.015 0.000 1.908 11 A HA -0.179 4.143 4.320 0.003 0.000 0.218 11 A C 2.379 179.880 177.584 -0.138 0.000 1.181 11 A CA 2.156 54.171 52.037 -0.037 0.000 0.627 11 A CB -0.690 18.301 19.000 -0.015 0.000 0.818 11 A HN 0.355 nan 8.150 nan 0.000 0.445 12 V N -0.406 119.378 119.914 -0.216 0.000 2.407 12 V HA -0.211 3.911 4.120 0.003 0.000 0.248 12 V C 2.551 178.412 176.094 -0.388 0.000 1.055 12 V CA 1.935 64.025 62.300 -0.350 0.000 1.049 12 V CB -0.599 30.928 31.823 -0.494 0.000 0.662 12 V HN 0.391 nan 8.190 nan 0.000 0.455 13 V N -0.271 119.356 119.914 -0.478 0.000 2.379 13 V HA -0.211 3.911 4.120 0.003 0.000 0.245 13 V C 2.343 178.198 176.094 -0.399 0.000 1.044 13 V CA 1.858 63.827 62.300 -0.552 0.000 1.036 13 V CB -0.580 30.683 31.823 -0.932 0.000 0.664 13 V HN 0.599 nan 8.190 nan 0.000 0.453 14 E N -0.015 120.025 120.200 -0.266 0.000 2.046 14 E HA -0.218 4.133 4.350 0.003 0.000 0.190 14 E C 2.216 178.743 176.600 -0.121 0.000 0.982 14 E CA 1.261 57.576 56.400 -0.142 0.000 0.800 14 E CB -0.084 29.596 29.700 -0.033 0.000 0.756 14 E HN 0.517 nan 8.360 nan 0.000 0.449 15 E N 0.356 120.482 120.200 -0.124 0.000 2.274 15 E HA -0.099 4.253 4.350 0.003 0.000 0.194 15 E C 0.354 176.887 176.600 -0.112 0.000 0.996 15 E CA 0.311 56.650 56.400 -0.102 0.000 0.840 15 E CB 0.115 29.759 29.700 -0.094 0.000 0.772 15 E HN 0.136 nan 8.360 nan 0.000 0.491 16 Q N -0.815 118.890 119.800 -0.158 0.000 2.489 16 Q HA -0.211 4.131 4.340 0.003 0.000 0.259 16 Q C -0.982 174.948 176.000 -0.116 0.000 0.934 16 Q CA 0.828 56.544 55.803 -0.146 0.000 1.131 16 Q CB -1.252 27.422 28.738 -0.105 0.000 1.472 16 Q HN 0.148 nan 8.270 nan 0.000 0.560 17 S N -2.358 113.261 115.700 -0.136 0.000 2.537 17 S HA 0.548 5.020 4.470 0.003 0.000 0.271 17 S C -0.125 174.413 174.600 -0.104 0.000 1.148 17 S CA -0.695 57.463 58.200 -0.069 0.000 0.868 17 S CB 0.761 63.955 63.200 -0.011 0.000 1.115 17 S HN 0.214 nan 8.310 nan 0.000 0.461 18 F N 1.859 121.792 119.950 -0.030 0.000 2.186 18 F HA -0.035 4.494 4.527 0.003 0.000 0.299 18 F C 2.851 178.626 175.800 -0.042 0.000 1.090 18 F CA 2.073 60.055 58.000 -0.029 0.000 1.307 18 F CB -0.292 38.700 39.000 -0.013 0.000 1.019 18 F HN 0.786 nan 8.300 nan 0.000 0.489 19 T N -2.430 112.211 114.554 0.146 0.000 2.937 19 T HA -0.116 4.236 4.350 0.003 0.000 0.260 19 T C 1.975 176.684 174.700 0.015 0.000 1.051 19 T CA 0.934 63.073 62.100 0.065 0.000 1.141 19 T CB -0.351 68.546 68.868 0.048 0.000 0.879 19 T HN 0.146 nan 8.240 nan 0.000 0.459 20 K N 1.362 121.763 120.400 0.001 0.000 2.097 20 K HA 0.134 4.455 4.320 0.003 0.000 0.205 20 K C 2.540 179.114 176.600 -0.042 0.000 1.050 20 K CA 1.002 57.275 56.287 -0.022 0.000 0.938 20 K CB -0.474 32.009 32.500 -0.028 0.000 0.718 20 K HN 0.409 nan 8.250 nan 0.000 0.442 21 A N 0.826 123.608 122.820 -0.064 0.000 1.969 21 A HA -0.026 4.296 4.320 0.003 0.000 0.218 21 A C 2.234 179.764 177.584 -0.090 0.000 1.169 21 A CA 1.522 53.507 52.037 -0.088 0.000 0.635 21 A CB -0.558 18.361 19.000 -0.135 0.000 0.810 21 A HN 0.425 nan 8.150 nan 0.000 0.445 22 A N 0.140 122.914 122.820 -0.075 0.000 1.972 22 A HA -0.157 4.165 4.320 0.003 0.000 0.219 22 A C 1.680 179.227 177.584 -0.061 0.000 1.169 22 A CA 1.802 53.788 52.037 -0.085 0.000 0.635 22 A CB -0.455 18.516 19.000 -0.048 0.000 0.810 22 A HN 0.456 nan 8.150 nan 0.000 0.446 23 D N -0.462 119.913 120.400 -0.041 0.000 2.117 23 D HA -0.110 4.532 4.640 0.003 0.000 0.198 23 D C 1.865 178.149 176.300 -0.028 0.000 0.982 23 D CA 1.356 55.339 54.000 -0.028 0.000 0.828 23 D CB -0.206 40.582 40.800 -0.020 0.000 0.967 23 D HN 0.509 nan 8.370 nan 0.000 0.464 24 K N 0.100 120.481 120.400 -0.032 0.000 2.296 24 K HA 0.072 4.394 4.320 0.003 0.000 0.200 24 K C 1.815 178.402 176.600 -0.021 0.000 1.048 24 K CA 0.232 56.505 56.287 -0.024 0.000 0.966 24 K CB 0.143 32.629 32.500 -0.023 0.000 0.754 24 K HN 0.096 nan 8.250 nan 0.000 0.466 25 L N -0.191 121.006 121.223 -0.043 0.000 2.558 25 L HA 0.009 4.350 4.340 0.003 0.000 0.225 25 L C 0.388 177.240 176.870 -0.029 0.000 1.128 25 L CA -0.234 54.581 54.840 -0.043 0.000 0.868 25 L CB 0.073 42.051 42.059 -0.135 0.000 1.006 25 L HN 0.234 nan 8.230 nan 0.000 0.454 26 C N 1.097 120.380 119.300 -0.029 0.000 4.454 26 C HA -0.162 4.299 4.460 0.003 0.000 0.298 26 C C 0.703 175.683 174.990 -0.017 0.000 1.384 26 C CA 0.317 59.326 59.018 -0.015 0.000 2.002 26 C CB -3.109 24.631 27.740 0.001 0.000 1.249 26 C HN 0.571 nan 8.230 nan 0.000 0.783 27 I N -2.848 117.696 120.570 -0.043 0.000 3.239 27 I HA 0.921 5.093 4.170 0.003 0.000 0.314 27 I C 0.266 176.359 176.117 -0.040 0.000 1.126 27 I CA -0.753 60.524 61.300 -0.039 0.000 0.973 27 I CB 1.584 39.548 38.000 -0.060 0.000 1.252 27 I HN 0.137 nan 8.210 nan 0.000 0.463 28 A N 1.968 124.774 122.820 -0.023 0.000 2.332 28 A HA 0.303 4.624 4.320 0.003 0.000 0.258 28 A C 0.964 178.538 177.584 -0.017 0.000 1.087 28 A CA -0.266 51.763 52.037 -0.015 0.000 0.802 28 A CB 0.532 19.529 19.000 -0.004 0.000 1.042 28 A HN 0.886 nan 8.150 nan 0.000 0.489 29 Q N 0.326 120.125 119.800 -0.003 0.000 2.187 29 Q HA -0.054 4.288 4.340 0.003 0.000 0.199 29 Q C -1.361 174.646 176.000 0.013 0.000 0.957 29 Q CA 1.513 57.327 55.803 0.018 0.000 0.857 29 Q CB -1.903 26.855 28.738 0.035 0.000 0.929 29 Q HN 0.523 nan 8.270 nan 0.000 0.453 30 P HA -0.061 nan 4.420 nan 0.000 0.215 30 P C -1.356 175.951 177.300 0.012 0.000 1.157 30 P CA 1.760 64.854 63.100 -0.011 0.000 0.868 30 P CB -1.199 30.495 31.700 -0.010 0.000 0.788 31 P HA -0.085 nan 4.420 nan 0.000 0.221 31 P C 1.797 179.152 177.300 0.091 0.000 1.150 31 P CA 0.963 64.096 63.100 0.055 0.000 0.800 31 P CB -0.288 31.445 31.700 0.056 0.000 0.787 32 L N 0.009 121.267 121.223 0.058 0.000 2.083 32 L HA -0.131 4.211 4.340 0.003 0.000 0.209 32 L C 2.299 179.298 176.870 0.216 0.000 1.083 32 L CA 1.704 56.580 54.840 0.061 0.000 0.752 32 L CB -0.658 41.372 42.059 -0.048 0.000 0.899 32 L HN -0.110 nan 8.230 nan 0.000 0.433 33 S N -0.593 115.213 115.700 0.177 0.000 2.402 33 S HA -0.165 4.307 4.470 0.003 0.000 0.229 33 S C 1.967 176.643 174.600 0.127 0.000 1.021 33 S CA 1.141 59.422 58.200 0.136 0.000 0.974 33 S CB -0.254 62.834 63.200 -0.186 0.000 0.800 33 S HN 0.347 nan 8.310 nan 0.000 0.484 34 R N 1.674 122.235 120.500 0.100 0.000 2.075 34 R HA 0.032 4.374 4.340 0.003 0.000 0.232 34 R C 2.332 178.719 176.300 0.144 0.000 1.126 34 R CA 1.273 57.429 56.100 0.094 0.000 0.963 34 R CB -0.457 29.885 30.300 0.070 0.000 0.858 34 R HN 0.264 nan 8.270 nan 0.000 0.435 35 Q N 0.075 119.988 119.800 0.189 0.000 2.050 35 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 35 Q C 2.264 178.438 176.000 0.290 0.000 0.980 35 Q CA 1.692 57.621 55.803 0.210 0.000 0.840 35 Q CB -0.214 28.658 28.738 0.223 0.000 0.898 35 Q HN 0.426 nan 8.270 nan 0.000 0.424 36 I N 0.606 121.364 120.570 0.313 0.000 2.315 36 I HA -0.260 3.912 4.170 0.003 0.000 0.248 36 I C 2.673 178.921 176.117 0.218 0.000 1.117 36 I CA 0.931 62.423 61.300 0.319 0.000 1.404 36 I CB -0.209 38.046 38.000 0.425 0.000 1.071 36 I HN 0.252 nan 8.210 nan 0.000 0.419 37 Q N 0.806 120.715 119.800 0.182 0.000 2.119 37 Q HA -0.195 4.147 4.340 0.003 0.000 0.201 37 Q C 1.940 177.987 176.000 0.078 0.000 0.972 37 Q CA 1.349 57.216 55.803 0.107 0.000 0.847 37 Q CB 0.104 28.886 28.738 0.073 0.000 0.903 37 Q HN 0.491 nan 8.270 nan 0.000 0.433 38 N N 0.477 119.243 118.700 0.110 0.000 2.244 38 N HA -0.142 4.600 4.740 0.003 0.000 0.183 38 N C 1.745 177.277 175.510 0.036 0.000 1.016 38 N CA 0.676 53.779 53.050 0.089 0.000 0.866 38 N CB -0.168 38.409 38.487 0.150 0.000 0.980 38 N HN 0.224 nan 8.380 nan 0.000 0.430 39 L N 1.868 123.137 121.223 0.077 0.000 2.027 39 L HA -0.074 4.268 4.340 0.003 0.000 0.206 39 L C 1.899 178.683 176.870 -0.143 0.000 1.074 39 L CA 1.724 56.529 54.840 -0.059 0.000 0.745 39 L CB -0.500 41.584 42.059 0.042 0.000 0.898 39 L HN 0.070 nan 8.230 nan 0.000 0.433 40 E N -0.512 119.633 120.200 -0.091 0.000 2.106 40 E HA -0.226 4.126 4.350 0.003 0.000 0.192 40 E C 2.046 178.588 176.600 -0.097 0.000 0.984 40 E CA 1.496 57.825 56.400 -0.119 0.000 0.806 40 E CB -0.065 29.606 29.700 -0.048 0.000 0.750 40 E HN 0.639 nan 8.360 nan 0.000 0.458 41 E N 0.577 120.742 120.200 -0.058 0.000 2.107 41 E HA -0.163 4.189 4.350 0.003 0.000 0.191 41 E C 2.005 178.564 176.600 -0.068 0.000 0.982 41 E CA 0.512 56.883 56.400 -0.049 0.000 0.809 41 E CB 0.062 29.748 29.700 -0.024 0.000 0.756 41 E HN 0.221 nan 8.360 nan 0.000 0.459 42 E N 0.720 120.867 120.200 -0.088 0.000 2.110 42 E HA -0.173 4.179 4.350 0.003 0.000 0.193 42 E C 1.977 178.505 176.600 -0.120 0.000 0.988 42 E CA 0.663 56.999 56.400 -0.106 0.000 0.804 42 E CB 0.124 29.736 29.700 -0.146 0.000 0.745 42 E HN 0.225 nan 8.360 nan 0.000 0.458 43 L N -0.738 120.392 121.223 -0.154 0.000 2.209 43 L HA 0.080 4.421 4.340 0.003 0.000 0.207 43 L C 1.511 178.308 176.870 -0.122 0.000 1.094 43 L CA 0.621 55.360 54.840 -0.167 0.000 0.790 43 L CB 0.010 41.904 42.059 -0.274 0.000 0.932 43 L HN 0.380 nan 8.230 nan 0.000 0.447 44 G N 1.124 109.862 108.800 -0.104 0.000 2.198 44 G HA2 -0.278 3.684 3.960 0.003 0.000 0.257 44 G HA3 -0.278 3.684 3.960 0.003 0.000 0.257 44 G C -0.083 174.771 174.900 -0.077 0.000 1.042 44 G CA 0.267 45.322 45.100 -0.075 0.000 0.791 44 G HN 0.329 nan 8.290 nan 0.000 0.502 45 I N -1.134 119.375 120.570 -0.103 0.000 2.619 45 I HA 0.350 4.522 4.170 0.003 0.000 0.292 45 I C 0.093 176.155 176.117 -0.091 0.000 1.100 45 I CA -0.918 60.323 61.300 -0.097 0.000 1.043 45 I CB 2.189 40.111 38.000 -0.131 0.000 1.239 45 I HN 0.076 nan 8.210 nan 0.000 0.420 46 Q N 4.230 124.003 119.800 -0.045 0.000 2.307 46 Q HA 0.384 4.726 4.340 0.003 0.000 0.259 46 Q C -0.001 176.002 176.000 0.004 0.000 0.998 46 Q CA -0.087 55.710 55.803 -0.011 0.000 0.923 46 Q CB 1.082 29.829 28.738 0.016 0.000 1.196 46 Q HN 0.697 nan 8.270 nan 0.000 0.416 47 L N 3.498 124.728 121.223 0.012 0.000 2.388 47 L HA 0.203 4.545 4.340 0.003 0.000 0.209 47 L C 0.148 177.158 176.870 0.233 0.000 1.061 47 L CA 0.219 55.102 54.840 0.071 0.000 0.834 47 L CB 0.275 42.252 42.059 -0.137 0.000 1.029 47 L HN 0.499 nan 8.230 nan 0.000 0.473 48 L N 0.420 121.780 121.223 0.228 0.000 2.309 48 L HA 0.286 4.627 4.340 0.003 0.000 0.282 48 L C -0.129 176.831 176.870 0.150 0.000 1.036 48 L CA -0.578 54.393 54.840 0.218 0.000 0.806 48 L CB 1.615 43.827 42.059 0.255 0.000 1.220 48 L HN -0.079 nan 8.230 nan 0.000 0.429 49 E N 3.645 123.917 120.200 0.119 0.000 2.220 49 E HA 0.085 4.437 4.350 0.003 0.000 0.272 49 E C -0.630 176.026 176.600 0.093 0.000 1.099 49 E CA -0.188 56.265 56.400 0.088 0.000 0.907 49 E CB 0.386 30.125 29.700 0.064 0.000 1.022 49 E HN 0.345 nan 8.360 nan 0.000 0.428 50 R N 2.561 123.110 120.500 0.082 0.000 2.346 50 R HA 0.658 4.999 4.340 0.003 0.000 0.311 50 R C -0.013 176.316 176.300 0.047 0.000 0.983 50 R CA -0.889 55.255 56.100 0.074 0.000 0.880 50 R CB 1.336 31.675 30.300 0.066 0.000 1.100 50 R HN 0.444 nan 8.270 nan 0.000 0.453 51 G N 1.342 110.167 108.800 0.041 0.000 3.302 51 G HA2 0.149 4.110 3.960 0.003 0.000 0.338 51 G HA3 0.149 4.110 3.960 0.003 0.000 0.338 51 G C -0.634 174.298 174.900 0.052 0.000 1.405 51 G CA -0.540 44.590 45.100 0.051 0.000 1.090 51 G HN 0.567 nan 8.290 nan 0.000 0.482 52 S N 1.223 116.963 115.700 0.067 0.000 2.565 52 S HA 0.256 4.727 4.470 0.003 0.000 0.276 52 S C 1.638 176.276 174.600 0.063 0.000 1.326 52 S CA -0.635 57.597 58.200 0.054 0.000 1.045 52 S CB 0.831 64.058 63.200 0.046 0.000 0.918 52 S HN 0.527 nan 8.310 nan 0.000 0.505 53 R N 2.700 123.226 120.500 0.043 0.000 2.057 53 R HA 0.078 4.420 4.340 0.003 0.000 0.229 53 R C -1.483 174.839 176.300 0.038 0.000 1.136 53 R CA 0.750 56.876 56.100 0.043 0.000 0.952 53 R CB -2.064 28.251 30.300 0.026 0.000 0.848 53 R HN 0.571 nan 8.270 nan 0.000 0.430 54 P HA 0.111 nan 4.420 nan 0.000 0.274 54 P C -0.236 177.061 177.300 -0.006 0.000 1.504 54 P CA -0.282 62.818 63.100 -0.001 0.000 1.011 54 P CB 0.693 32.386 31.700 -0.012 0.000 1.366 55 V N 1.387 121.298 119.914 -0.005 0.000 2.644 55 V HA 0.093 4.214 4.120 0.003 0.000 0.305 55 V C 0.388 176.457 176.094 -0.041 0.000 1.053 55 V CA 0.038 62.336 62.300 -0.004 0.000 1.186 55 V CB -0.056 31.750 31.823 -0.028 0.000 0.895 55 V HN 0.449 nan 8.190 nan 0.000 0.490 56 K N 3.520 123.916 120.400 -0.006 0.000 2.267 56 K HA 0.613 4.935 4.320 0.003 0.000 0.246 56 K C 0.133 176.749 176.600 0.026 0.000 0.954 56 K CA -0.286 55.994 56.287 -0.011 0.000 0.824 56 K CB 1.933 34.433 32.500 0.000 0.000 1.167 56 K HN 1.019 nan 8.250 nan 0.000 0.431 57 T N -0.435 114.142 114.554 0.037 0.000 2.913 57 T HA 0.209 4.561 4.350 0.003 0.000 0.287 57 T C 0.613 175.392 174.700 0.132 0.000 1.008 57 T CA -0.727 61.451 62.100 0.130 0.000 1.067 57 T CB 1.028 70.016 68.868 0.200 0.000 0.996 57 T HN 0.680 nan 8.240 nan 0.000 0.513 58 T N -0.046 114.606 114.554 0.163 0.000 2.754 58 T HA 0.300 4.652 4.350 0.003 0.000 0.286 58 T C -1.711 173.091 174.700 0.171 0.000 0.997 58 T CA -1.517 60.662 62.100 0.132 0.000 0.982 58 T CB -0.209 68.725 68.868 0.111 0.000 1.027 58 T HN 0.311 nan 8.240 nan 0.000 0.529 59 P HA -0.144 nan 4.420 nan 0.000 0.215 59 P C 1.687 179.133 177.300 0.242 0.000 1.157 59 P CA 1.169 64.369 63.100 0.165 0.000 0.874 59 P CB -0.029 31.729 31.700 0.096 0.000 0.790 60 E N -0.717 119.593 120.200 0.183 0.000 2.208 60 E HA -0.065 4.287 4.350 0.003 0.000 0.193 60 E C 2.235 179.040 176.600 0.342 0.000 0.988 60 E CA 1.531 58.058 56.400 0.211 0.000 0.828 60 E CB -1.487 28.261 29.700 0.079 0.000 0.763 60 E HN 0.238 nan 8.360 nan 0.000 0.478 61 G N 1.083 110.076 108.800 0.322 0.000 2.404 61 G HA2 -0.323 3.639 3.960 0.003 0.000 0.215 61 G HA3 -0.323 3.639 3.960 0.003 0.000 0.215 61 G C 1.528 176.789 174.900 0.601 0.000 1.174 61 G CA 1.043 46.414 45.100 0.451 0.000 0.780 61 G HN 0.411 nan 8.290 nan 0.000 0.537 62 H N -0.297 118.998 119.070 0.375 0.000 2.321 62 H HA -0.071 4.487 4.556 0.003 0.000 0.300 62 H C 2.056 177.630 175.328 0.410 0.000 1.087 62 H CA 1.754 58.007 56.048 0.342 0.000 1.319 62 H CB -0.423 29.474 29.762 0.225 0.000 1.379 62 H HN 0.281 nan 8.280 nan 0.000 0.501 63 F N -0.279 119.817 119.950 0.244 0.000 2.069 63 F HA -0.214 4.315 4.527 0.003 0.000 0.298 63 F C 2.142 178.093 175.800 0.252 0.000 1.113 63 F CA 1.700 59.807 58.000 0.180 0.000 1.214 63 F CB -0.765 38.362 39.000 0.213 0.000 0.978 63 F HN 0.248 nan 8.300 nan 0.000 0.474 64 F N -0.356 119.798 119.950 0.339 0.000 2.216 64 F HA -0.204 4.325 4.527 0.003 0.000 0.300 64 F C 2.241 178.173 175.800 0.219 0.000 1.085 64 F CA 1.715 59.832 58.000 0.195 0.000 1.326 64 F CB -0.930 38.123 39.000 0.089 0.000 1.027 64 F HN 0.211 nan 8.300 nan 0.000 0.497 65 Y N 1.109 121.608 120.300 0.332 0.000 2.133 65 Y HA -0.240 4.312 4.550 0.003 0.000 0.287 65 Y C 2.473 178.340 175.900 -0.055 0.000 1.134 65 Y CA 2.208 60.459 58.100 0.253 0.000 1.133 65 Y CB -0.910 37.682 38.460 0.220 0.000 0.987 65 Y HN 0.144 nan 8.280 nan 0.000 0.502 66 Q N -1.224 118.405 119.800 -0.284 0.000 2.135 66 Q HA -0.268 4.074 4.340 0.003 0.000 0.204 66 Q C 2.105 177.850 176.000 -0.425 0.000 0.981 66 Q CA 2.036 57.575 55.803 -0.440 0.000 0.856 66 Q CB -0.462 28.052 28.738 -0.373 0.000 0.902 66 Q HN 0.691 nan 8.270 nan 0.000 0.425 67 Y N 0.085 120.063 120.300 -0.537 0.000 2.200 67 Y HA -0.238 4.314 4.550 0.003 0.000 0.290 67 Y C 2.324 177.947 175.900 -0.461 0.000 1.137 67 Y CA 0.806 58.596 58.100 -0.517 0.000 1.163 67 Y CB 0.064 38.160 38.460 -0.606 0.000 0.988 67 Y HN 0.155 nan 8.280 nan 0.000 0.518 68 A N 0.614 123.237 122.820 -0.328 0.000 1.873 68 A HA -0.181 4.140 4.320 0.003 0.000 0.215 68 A C 2.092 179.532 177.584 -0.241 0.000 1.186 68 A CA 1.702 53.542 52.037 -0.328 0.000 0.616 68 A CB -1.298 17.505 19.000 -0.329 0.000 0.823 68 A HN 0.641 nan 8.150 nan 0.000 0.442 69 I N -2.335 118.025 120.570 -0.349 0.000 2.335 69 I HA -0.189 3.983 4.170 0.003 0.000 0.251 69 I C 2.155 178.147 176.117 -0.208 0.000 1.129 69 I CA 2.301 63.422 61.300 -0.299 0.000 1.402 69 I CB -0.301 37.439 38.000 -0.434 0.000 1.069 69 I HN 0.141 nan 8.210 nan 0.000 0.424 70 K N 1.053 121.323 120.400 -0.216 0.000 2.062 70 K HA -0.010 4.311 4.320 0.003 0.000 0.205 70 K C 2.110 178.649 176.600 -0.101 0.000 1.051 70 K CA 1.021 57.209 56.287 -0.165 0.000 0.941 70 K CB -0.192 32.179 32.500 -0.216 0.000 0.719 70 K HN 0.206 nan 8.250 nan 0.000 0.440 71 L N 0.823 122.002 121.223 -0.073 0.000 2.056 71 L HA -0.061 4.281 4.340 0.003 0.000 0.207 71 L C 1.916 178.756 176.870 -0.050 0.000 1.078 71 L CA 1.609 56.427 54.840 -0.038 0.000 0.749 71 L CB -0.713 41.325 42.059 -0.035 0.000 0.901 71 L HN 0.287 nan 8.230 nan 0.000 0.433 72 L N -1.439 119.744 121.223 -0.067 0.000 2.217 72 L HA -0.154 4.187 4.340 0.003 0.000 0.211 72 L C 2.646 179.489 176.870 -0.046 0.000 1.107 72 L CA 0.948 55.759 54.840 -0.049 0.000 0.783 72 L CB -0.443 41.588 42.059 -0.046 0.000 0.919 72 L HN 0.208 nan 8.230 nan 0.000 0.442 73 S N 0.022 115.685 115.700 -0.062 0.000 2.402 73 S HA -0.124 4.348 4.470 0.003 0.000 0.229 73 S C 1.821 176.396 174.600 -0.042 0.000 1.021 73 S CA 1.133 59.300 58.200 -0.055 0.000 0.974 73 S CB -0.146 63.012 63.200 -0.071 0.000 0.800 73 S HN 0.430 nan 8.310 nan 0.000 0.484 74 N N 1.199 119.875 118.700 -0.041 0.000 2.188 74 N HA -0.039 4.703 4.740 0.003 0.000 0.184 74 N C 1.714 177.210 175.510 -0.023 0.000 1.018 74 N CA 1.197 54.229 53.050 -0.029 0.000 0.858 74 N CB -0.748 37.725 38.487 -0.024 0.000 0.989 74 N HN 0.256 nan 8.380 nan 0.000 0.426 75 V N 1.876 121.776 119.914 -0.023 0.000 2.261 75 V HA -0.214 3.907 4.120 0.003 0.000 0.246 75 V C 1.719 177.802 176.094 -0.017 0.000 1.047 75 V CA 1.664 63.954 62.300 -0.018 0.000 1.015 75 V CB -0.500 31.313 31.823 -0.016 0.000 0.642 75 V HN 0.230 nan 8.190 nan 0.000 0.446 76 D N -0.490 119.898 120.400 -0.020 0.000 2.133 76 D HA -0.265 4.377 4.640 0.003 0.000 0.195 76 D C 2.147 178.436 176.300 -0.019 0.000 0.997 76 D CA 1.915 55.904 54.000 -0.018 0.000 0.840 76 D CB -0.219 40.569 40.800 -0.021 0.000 0.947 76 D HN 0.597 nan 8.370 nan 0.000 0.452 77 Q N 0.009 119.795 119.800 -0.022 0.000 2.050 77 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 77 Q C 2.291 178.278 176.000 -0.021 0.000 0.980 77 Q CA 1.139 56.928 55.803 -0.023 0.000 0.840 77 Q CB -0.143 28.580 28.738 -0.025 0.000 0.898 77 Q HN 0.235 nan 8.270 nan 0.000 0.424 78 M N -0.150 119.439 119.600 -0.019 0.000 2.088 78 M HA -0.223 4.259 4.480 0.003 0.000 0.256 78 M C 1.927 178.219 176.300 -0.014 0.000 1.071 78 M CA 1.893 57.183 55.300 -0.016 0.000 1.097 78 M CB -0.125 32.466 32.600 -0.014 0.000 1.315 78 M HN 0.215 nan 8.290 nan 0.000 0.406 79 V N -0.386 119.520 119.914 -0.013 0.000 2.295 79 V HA -0.259 3.863 4.120 0.003 0.000 0.246 79 V C 2.509 178.597 176.094 -0.011 0.000 1.049 79 V CA 2.189 64.483 62.300 -0.010 0.000 1.024 79 V CB -0.965 30.852 31.823 -0.009 0.000 0.648 79 V HN 0.678 nan 8.190 nan 0.000 0.447 80 S N -0.942 114.749 115.700 -0.014 0.000 2.383 80 S HA -0.164 4.308 4.470 0.003 0.000 0.227 80 S C 1.982 176.572 174.600 -0.018 0.000 1.026 80 S CA 1.679 59.870 58.200 -0.015 0.000 0.981 80 S CB -0.239 62.951 63.200 -0.018 0.000 0.818 80 S HN 0.498 nan 8.310 nan 0.000 0.472 81 M N 0.416 120.003 119.600 -0.021 0.000 2.200 81 M HA -0.050 4.432 4.480 0.003 0.000 0.265 81 M C 2.256 178.548 176.300 -0.015 0.000 1.066 81 M CA 1.428 56.714 55.300 -0.024 0.000 1.127 81 M CB -1.014 31.569 32.600 -0.029 0.000 1.379 81 M HN 0.306 nan 8.290 nan 0.000 0.420 82 T N 0.901 115.448 114.554 -0.011 0.000 2.759 82 T HA -0.146 4.205 4.350 0.003 0.000 0.269 82 T C 1.681 176.379 174.700 -0.003 0.000 1.042 82 T CA 1.252 63.349 62.100 -0.006 0.000 1.140 82 T CB -0.214 68.651 68.868 -0.006 0.000 0.864 82 T HN 0.398 nan 8.240 nan 0.000 0.455 83 K N 0.823 121.220 120.400 -0.005 0.000 2.432 83 K HA 0.044 4.366 4.320 0.003 0.000 0.196 83 K C 1.796 178.395 176.600 -0.001 0.000 1.038 83 K CA 0.479 56.764 56.287 -0.003 0.000 0.986 83 K CB 0.107 32.605 32.500 -0.004 0.000 0.782 83 K HN 0.428 nan 8.250 nan 0.000 0.485 84 R N 0.441 120.940 120.500 -0.003 0.000 2.652 84 R HA 0.269 4.611 4.340 0.003 0.000 0.372 84 R C -0.265 176.043 176.300 0.014 0.000 1.104 84 R CA -0.307 55.793 56.100 0.000 0.000 1.072 84 R CB -0.224 30.068 30.300 -0.013 0.000 1.367 84 R HN -0.065 nan 8.270 nan 0.000 0.577 85 I N 1.889 122.470 120.570 0.018 0.000 2.634 85 I HA 0.156 4.328 4.170 0.003 0.000 0.284 85 I C 0.675 176.820 176.117 0.046 0.000 1.124 85 I CA -0.443 60.877 61.300 0.033 0.000 1.417 85 I CB 1.112 39.125 38.000 0.022 0.000 1.396 85 I HN 0.209 nan 8.210 nan 0.000 0.571 86 A N 4.308 127.173 122.820 0.075 0.000 2.409 86 A HA 0.264 4.586 4.320 0.003 0.000 0.262 86 A C 1.245 178.864 177.584 0.059 0.000 1.113 86 A CA -0.058 52.028 52.037 0.082 0.000 0.790 86 A CB 0.388 19.481 19.000 0.154 0.000 1.046 86 A HN 0.915 nan 8.150 nan 0.000 0.496 87 S N 2.151 117.878 115.700 0.045 0.000 2.383 87 S HA -0.061 4.411 4.470 0.003 0.000 0.227 87 S C 0.644 175.262 174.600 0.030 0.000 1.026 87 S CA 1.226 59.444 58.200 0.031 0.000 0.981 87 S CB -0.594 62.620 63.200 0.023 0.000 0.818 87 S HN 0.535 nan 8.310 nan 0.000 0.472 88 V N 3.179 123.117 119.914 0.040 0.000 2.406 88 V HA 0.267 4.389 4.120 0.003 0.000 0.272 88 V C 0.017 176.126 176.094 0.025 0.000 1.043 88 V CA -0.633 61.685 62.300 0.031 0.000 0.915 88 V CB 0.794 32.639 31.823 0.036 0.000 0.988 88 V HN 0.421 nan 8.190 nan 0.000 0.466 89 E N 4.695 124.897 120.200 0.002 0.000 2.265 89 E HA 0.177 4.529 4.350 0.003 0.000 0.272 89 E C -0.112 176.456 176.600 -0.054 0.000 1.067 89 E CA -0.062 56.327 56.400 -0.019 0.000 0.900 89 E CB 0.689 30.379 29.700 -0.017 0.000 1.017 89 E HN 0.373 nan 8.360 nan 0.000 0.431 90 K N 1.996 122.330 120.400 -0.111 0.000 2.208 90 K HA 0.411 4.732 4.320 0.003 0.000 0.247 90 K C -0.758 175.717 176.600 -0.209 0.000 0.953 90 K CA -0.559 55.600 56.287 -0.213 0.000 0.837 90 K CB 2.064 34.283 32.500 -0.467 0.000 1.131 90 K HN 0.347 nan 8.250 nan 0.000 0.431 91 T N 3.161 117.607 114.554 -0.181 0.000 2.824 91 T HA 0.522 4.874 4.350 0.003 0.000 0.282 91 T C -0.375 174.249 174.700 -0.126 0.000 0.993 91 T CA -0.637 61.392 62.100 -0.118 0.000 0.967 91 T CB 0.897 69.738 68.868 -0.045 0.000 0.960 91 T HN 0.281 nan 8.240 nan 0.000 0.441 92 I N 3.138 123.664 120.570 -0.073 0.000 2.509 92 I HA 0.476 4.647 4.170 0.003 0.000 0.293 92 I C 0.021 176.193 176.117 0.092 0.000 1.020 92 I CA -0.785 60.514 61.300 -0.003 0.000 1.088 92 I CB 2.143 40.166 38.000 0.038 0.000 1.267 92 I HN 0.486 nan 8.210 nan 0.000 0.430 93 R N 6.274 126.848 120.500 0.124 0.000 2.534 93 R HA 0.756 5.098 4.340 0.003 0.000 0.301 93 R C -1.065 175.370 176.300 0.226 0.000 0.961 93 R CA -0.718 55.516 56.100 0.222 0.000 0.871 93 R CB 2.614 33.068 30.300 0.258 0.000 1.170 93 R HN 0.471 nan 8.270 nan 0.000 0.446 94 I N 1.240 121.989 120.570 0.298 0.000 2.466 94 I HA 0.370 4.542 4.170 0.003 0.000 0.289 94 I C 0.336 176.700 176.117 0.413 0.000 1.026 94 I CA -0.658 60.829 61.300 0.313 0.000 1.078 94 I CB 2.361 40.553 38.000 0.321 0.000 1.249 94 I HN 0.667 nan 8.210 nan 0.000 0.429 95 G N 5.445 114.449 108.800 0.340 0.000 2.389 95 G HA2 0.748 4.710 3.960 0.003 0.000 0.317 95 G HA3 0.748 4.710 3.960 0.003 0.000 0.317 95 G C -1.154 173.989 174.900 0.404 0.000 1.137 95 G CA -0.293 44.975 45.100 0.281 0.000 0.870 95 G HN 0.560 nan 8.290 nan 0.000 0.496 96 F N 0.125 120.193 119.950 0.196 0.000 2.678 96 F HA 0.638 5.166 4.527 0.001 0.000 0.308 96 F C -0.538 175.338 175.800 0.128 0.000 1.118 96 F CA -1.711 56.405 58.000 0.194 0.000 0.959 96 F CB 1.120 40.205 39.000 0.143 0.000 1.305 96 F HN 0.611 nan 8.300 nan 0.000 0.443 97 V N 0.785 120.836 119.914 0.228 0.000 2.686 97 V HA 0.687 4.809 4.120 0.003 0.000 0.295 97 V C 1.159 177.412 176.094 0.266 0.000 1.057 97 V CA 0.309 62.685 62.300 0.127 0.000 1.012 97 V CB 0.845 32.752 31.823 0.140 0.000 1.006 97 V HN 1.298 nan 8.190 nan 0.000 0.477 98 G N 2.733 111.630 108.800 0.162 0.000 2.475 98 G HA2 -0.266 3.696 3.960 0.003 0.000 0.220 98 G HA3 -0.266 3.696 3.960 0.003 0.000 0.220 98 G C 1.552 176.527 174.900 0.125 0.000 1.125 98 G CA 1.359 46.576 45.100 0.194 0.000 0.755 98 G HN 1.290 nan 8.290 nan 0.000 0.565 99 S N 0.596 116.390 115.700 0.157 0.000 2.419 99 S HA 0.006 4.478 4.470 0.003 0.000 0.233 99 S C 2.194 176.879 174.600 0.141 0.000 1.016 99 S CA 0.946 59.258 58.200 0.187 0.000 0.974 99 S CB -0.348 62.883 63.200 0.052 0.000 0.786 99 S HN 0.317 nan 8.310 nan 0.000 0.492 100 L N 0.562 121.844 121.223 0.098 0.000 2.456 100 L HA 0.097 4.439 4.340 0.003 0.000 0.224 100 L C 2.066 178.881 176.870 -0.092 0.000 1.148 100 L CA 0.507 55.367 54.840 0.034 0.000 0.825 100 L CB -0.638 41.459 42.059 0.064 0.000 0.937 100 L HN 0.324 nan 8.230 nan 0.000 0.450 101 L N -1.503 119.600 121.223 -0.200 0.000 2.362 101 L HA -0.136 4.206 4.340 0.003 0.000 0.219 101 L C 1.871 178.529 176.870 -0.354 0.000 1.134 101 L CA 0.876 55.495 54.840 -0.368 0.000 0.807 101 L CB -0.353 41.421 42.059 -0.474 0.000 0.927 101 L HN 0.174 nan 8.230 nan 0.000 0.447 102 F N -0.405 119.514 119.950 -0.051 0.000 2.743 102 F HA 0.165 4.694 4.527 0.004 0.000 0.297 102 F C 1.747 177.510 175.800 -0.062 0.000 1.131 102 F CA 0.258 58.224 58.000 -0.057 0.000 1.426 102 F CB -0.475 38.489 39.000 -0.058 0.000 1.116 102 F HN -0.044 nan 8.300 nan 0.000 0.583 103 G N -0.518 108.329 108.800 0.079 0.000 3.247 103 G HA2 0.314 4.276 3.960 0.003 0.000 0.163 103 G HA3 0.314 4.276 3.960 0.003 0.000 0.163 103 G C 0.782 175.685 174.900 0.004 0.000 1.206 103 G CA -0.449 44.676 45.100 0.041 0.000 0.918 103 G HN 0.032 nan 8.290 nan 0.000 0.625 104 L N 0.289 121.526 121.223 0.023 0.000 2.376 104 L HA 0.084 4.426 4.340 0.003 0.000 0.219 104 L C 2.633 179.480 176.870 -0.039 0.000 1.133 104 L CA 0.044 54.905 54.840 0.035 0.000 0.816 104 L CB -0.252 41.895 42.059 0.147 0.000 0.933 104 L HN 0.309 nan 8.230 nan 0.000 0.449 105 L N 1.216 122.364 121.223 -0.126 0.000 2.012 105 L HA -0.111 4.231 4.340 0.003 0.000 0.210 105 L C -0.408 176.315 176.870 -0.244 0.000 1.073 105 L CA 2.224 56.897 54.840 -0.279 0.000 0.748 105 L CB -1.403 40.414 42.059 -0.404 0.000 0.891 105 L HN 0.073 nan 8.230 nan 0.000 0.431 106 P HA -0.196 nan 4.420 nan 0.000 0.215 106 P C 1.266 178.528 177.300 -0.064 0.000 1.153 106 P CA 1.894 64.897 63.100 -0.162 0.000 0.853 106 P CB -0.249 31.357 31.700 -0.157 0.000 0.788 107 R N -0.413 120.062 120.500 -0.042 0.000 2.189 107 R HA 0.031 4.373 4.340 0.003 0.000 0.218 107 R C 1.932 178.269 176.300 0.061 0.000 1.074 107 R CA 1.027 57.136 56.100 0.015 0.000 0.991 107 R CB -1.137 29.165 30.300 0.003 0.000 0.883 107 R HN 0.174 nan 8.270 nan 0.000 0.457 108 I N 1.023 121.599 120.570 0.010 0.000 2.233 108 I HA -0.201 3.971 4.170 0.003 0.000 0.243 108 I C 2.245 178.388 176.117 0.043 0.000 1.093 108 I CA 1.180 62.484 61.300 0.007 0.000 1.380 108 I CB -0.138 37.810 38.000 -0.085 0.000 1.067 108 I HN 0.105 nan 8.210 nan 0.000 0.413 109 I N 0.074 120.645 120.570 0.001 0.000 2.179 109 I HA -0.353 3.819 4.170 0.003 0.000 0.242 109 I C 2.642 178.837 176.117 0.131 0.000 1.088 109 I CA 1.658 63.001 61.300 0.071 0.000 1.357 109 I CB -0.530 37.458 38.000 -0.021 0.000 1.051 109 I HN 0.248 nan 8.210 nan 0.000 0.409 110 H N 0.514 119.594 119.070 0.017 0.000 2.319 110 H HA -0.224 4.334 4.556 0.004 0.000 0.299 110 H C 1.978 177.330 175.328 0.040 0.000 1.092 110 H CA 1.816 57.873 56.048 0.015 0.000 1.302 110 H CB -0.005 29.748 29.762 -0.014 0.000 1.373 110 H HN 0.156 nan 8.280 nan 0.000 0.497 111 L N -0.354 120.970 121.223 0.170 0.000 2.046 111 L HA -0.174 4.168 4.340 0.003 0.000 0.208 111 L C 2.002 178.929 176.870 0.094 0.000 1.077 111 L CA 1.699 56.612 54.840 0.121 0.000 0.747 111 L CB -1.099 41.044 42.059 0.140 0.000 0.896 111 L HN 0.369 nan 8.230 nan 0.000 0.432 112 Y N 0.527 120.825 120.300 -0.003 0.000 2.181 112 Y HA -0.247 4.303 4.550 -0.001 0.000 0.288 112 Y C 2.666 178.576 175.900 0.017 0.000 1.146 112 Y CA 1.783 59.896 58.100 0.022 0.000 1.164 112 Y CB -0.269 38.232 38.460 0.067 0.000 0.982 112 Y HN 0.175 nan 8.280 nan 0.000 0.515 113 R N -0.472 119.992 120.500 -0.061 0.000 2.096 113 R HA -0.263 4.078 4.340 0.003 0.000 0.240 113 R C 2.134 178.322 176.300 -0.187 0.000 1.139 113 R CA 2.055 58.053 56.100 -0.169 0.000 0.952 113 R CB -0.420 29.749 30.300 -0.218 0.000 0.854 113 R HN 0.325 nan 8.270 nan 0.000 0.436 114 Q N -0.395 119.297 119.800 -0.180 0.000 2.297 114 Q HA 0.035 4.377 4.340 0.003 0.000 0.204 114 Q C 1.822 177.723 176.000 -0.165 0.000 0.962 114 Q CA 1.349 57.063 55.803 -0.148 0.000 0.879 114 Q CB 0.074 28.748 28.738 -0.107 0.000 0.947 114 Q HN 0.378 nan 8.270 nan 0.000 0.462 115 A N -0.597 122.078 122.820 -0.242 0.000 2.014 115 A HA -0.069 4.253 4.320 0.003 0.000 0.218 115 A C 0.034 177.233 177.584 -0.642 0.000 1.163 115 A CA 0.881 52.666 52.037 -0.419 0.000 0.652 115 A CB -0.200 18.513 19.000 -0.479 0.000 0.808 115 A HN 0.408 nan 8.150 nan 0.000 0.449 116 H N -1.628 117.341 119.070 -0.169 0.000 2.569 116 H HA 0.287 4.848 4.556 0.008 0.000 0.247 116 H C -2.226 173.036 175.328 -0.110 0.000 1.346 116 H CA -1.694 54.282 56.048 -0.121 0.000 1.502 116 H CB 1.024 30.713 29.762 -0.121 0.000 1.512 116 H HN 0.152 nan 8.280 nan 0.000 0.502 117 P HA -0.181 nan 4.420 nan 0.000 0.216 117 P C 1.165 178.456 177.300 -0.016 0.000 1.150 117 P CA 1.212 64.294 63.100 -0.031 0.000 0.837 117 P CB 0.397 32.081 31.700 -0.027 0.000 0.786 118 N N -1.426 117.281 118.700 0.011 0.000 2.270 118 N HA 0.039 4.781 4.740 0.003 0.000 0.198 118 N C -0.100 175.405 175.510 -0.009 0.000 1.117 118 N CA -0.245 52.807 53.050 0.002 0.000 0.845 118 N CB -0.535 37.959 38.487 0.012 0.000 0.980 118 N HN -0.047 nan 8.380 nan 0.000 0.486 119 L N 1.532 122.749 121.223 -0.010 0.000 2.410 119 L HA 0.216 4.558 4.340 0.003 0.000 0.273 119 L C 0.444 177.271 176.870 -0.070 0.000 1.144 119 L CA -0.083 54.716 54.840 -0.069 0.000 0.863 119 L CB 0.438 42.438 42.059 -0.097 0.000 1.140 119 L HN 0.046 nan 8.230 nan 0.000 0.463 120 R N 5.606 126.061 120.500 -0.076 0.000 2.267 120 R HA 0.457 4.798 4.340 0.003 0.000 0.319 120 R C -1.123 175.156 176.300 -0.035 0.000 1.067 120 R CA -0.269 55.802 56.100 -0.049 0.000 0.936 120 R CB 0.243 30.519 30.300 -0.039 0.000 1.006 120 R HN 0.745 nan 8.270 nan 0.000 0.452 121 I N 4.108 124.672 120.570 -0.009 0.000 2.362 121 I HA 0.233 4.405 4.170 0.003 0.000 0.289 121 I C -0.343 175.781 176.117 0.011 0.000 0.994 121 I CA -0.441 60.881 61.300 0.036 0.000 1.158 121 I CB 1.932 39.980 38.000 0.080 0.000 1.315 121 I HN 0.568 nan 8.210 nan 0.000 0.451 122 E N 7.086 127.299 120.200 0.021 0.000 2.187 122 E HA 0.609 4.961 4.350 0.003 0.000 0.268 122 E C -1.267 175.253 176.600 -0.134 0.000 0.896 122 E CA -0.717 55.628 56.400 -0.092 0.000 0.766 122 E CB 2.505 32.191 29.700 -0.024 0.000 1.142 122 E HN 0.417 nan 8.360 nan 0.000 0.408 123 L N 3.447 124.501 121.223 -0.281 0.000 2.341 123 L HA 0.495 4.837 4.340 0.003 0.000 0.278 123 L C -1.238 175.511 176.870 -0.202 0.000 1.005 123 L CA -0.890 53.930 54.840 -0.035 0.000 0.818 123 L CB 0.773 42.889 42.059 0.096 0.000 1.259 123 L HN 0.526 nan 8.230 nan 0.000 0.418 124 Y N 1.002 121.444 120.300 0.235 0.000 2.346 124 Y HA 0.249 4.801 4.550 0.003 0.000 0.332 124 Y C 0.082 175.747 175.900 -0.392 0.000 0.985 124 Y CA -0.738 57.360 58.100 -0.004 0.000 1.112 124 Y CB 1.856 40.310 38.460 -0.010 0.000 1.170 124 Y HN 0.498 nan 8.280 nan 0.000 0.447 125 E N 6.081 126.002 120.200 -0.465 0.000 2.265 125 E HA 0.388 4.740 4.350 0.003 0.000 0.272 125 E C -0.926 175.476 176.600 -0.331 0.000 1.067 125 E CA -0.056 55.856 56.400 -0.813 0.000 0.900 125 E CB 0.349 29.760 29.700 -0.482 0.000 1.017 125 E HN 0.730 nan 8.360 nan 0.000 0.431 126 M N 1.899 121.320 119.600 -0.298 0.000 2.471 126 M HA 0.498 4.980 4.480 0.003 0.000 0.284 126 M C -0.096 176.163 176.300 -0.068 0.000 1.203 126 M CA -1.088 54.140 55.300 -0.120 0.000 0.915 126 M CB 1.313 33.871 32.600 -0.070 0.000 1.734 126 M HN 0.328 nan 8.290 nan 0.000 0.485 127 G N 0.612 109.396 108.800 -0.027 0.000 2.651 127 G HA2 0.390 4.352 3.960 0.003 0.000 0.260 127 G HA3 0.390 4.352 3.960 0.003 0.000 0.260 127 G C 0.325 175.229 174.900 0.006 0.000 1.216 127 G CA -0.160 44.944 45.100 0.007 0.000 0.913 127 G HN 0.850 nan 8.290 nan 0.000 0.535 128 T N -0.504 114.060 114.554 0.016 0.000 2.746 128 T HA -0.127 4.225 4.350 0.003 0.000 0.267 128 T C 2.294 176.978 174.700 -0.026 0.000 1.039 128 T CA 1.540 63.639 62.100 -0.002 0.000 1.142 128 T CB -0.189 68.674 68.868 -0.010 0.000 0.866 128 T HN 0.542 nan 8.240 nan 0.000 0.444 129 K N 1.030 121.417 120.400 -0.023 0.000 2.002 129 K HA -0.082 4.239 4.320 0.003 0.000 0.209 129 K C 2.544 179.126 176.600 -0.029 0.000 1.048 129 K CA 1.423 57.693 56.287 -0.029 0.000 0.930 129 K CB -0.399 32.089 32.500 -0.020 0.000 0.714 129 K HN 0.265 nan 8.250 nan 0.000 0.438 130 A N 1.240 124.045 122.820 -0.025 0.000 1.908 130 A HA -0.240 4.081 4.320 0.003 0.000 0.218 130 A C 2.064 179.625 177.584 -0.038 0.000 1.181 130 A CA 1.727 53.743 52.037 -0.033 0.000 0.627 130 A CB -0.594 18.386 19.000 -0.035 0.000 0.818 130 A HN 0.533 nan 8.150 nan 0.000 0.445 131 Q N -1.062 118.721 119.800 -0.028 0.000 2.096 131 Q HA -0.142 4.200 4.340 0.003 0.000 0.204 131 Q C 2.227 178.209 176.000 -0.030 0.000 0.982 131 Q CA 2.001 57.791 55.803 -0.021 0.000 0.850 131 Q CB -0.391 28.346 28.738 -0.001 0.000 0.901 131 Q HN 0.711 nan 8.270 nan 0.000 0.422 132 T N 1.029 115.561 114.554 -0.036 0.000 2.708 132 T HA -0.140 4.212 4.350 0.003 0.000 0.266 132 T C 1.536 176.215 174.700 -0.035 0.000 1.037 132 T CA 1.212 63.288 62.100 -0.040 0.000 1.146 132 T CB -0.114 68.724 68.868 -0.050 0.000 0.865 132 T HN 0.240 nan 8.240 nan 0.000 0.435 133 E N 1.399 121.577 120.200 -0.037 0.000 2.047 133 E HA -0.003 4.349 4.350 0.003 0.000 0.191 133 E C 2.634 179.209 176.600 -0.042 0.000 0.987 133 E CA 1.149 57.527 56.400 -0.036 0.000 0.799 133 E CB -0.718 28.960 29.700 -0.036 0.000 0.752 133 E HN 0.499 nan 8.360 nan 0.000 0.449 134 A N 1.559 124.349 122.820 -0.051 0.000 1.883 134 A HA -0.177 4.145 4.320 0.003 0.000 0.217 134 A C 2.445 179.999 177.584 -0.049 0.000 1.186 134 A CA 1.347 53.345 52.037 -0.065 0.000 0.624 134 A CB -0.867 18.081 19.000 -0.087 0.000 0.822 134 A HN 0.178 nan 8.150 nan 0.000 0.444 135 L N -0.750 120.451 121.223 -0.036 0.000 2.012 135 L HA -0.240 4.102 4.340 0.003 0.000 0.210 135 L C 2.651 179.507 176.870 -0.022 0.000 1.073 135 L CA 1.965 56.789 54.840 -0.025 0.000 0.748 135 L CB -0.425 41.622 42.059 -0.020 0.000 0.891 135 L HN 0.365 nan 8.230 nan 0.000 0.431 136 K N -0.113 120.273 120.400 -0.023 0.000 2.147 136 K HA -0.184 4.138 4.320 0.003 0.000 0.205 136 K C 1.696 178.283 176.600 -0.021 0.000 1.049 136 K CA 1.373 57.649 56.287 -0.019 0.000 0.936 136 K CB -0.070 32.419 32.500 -0.020 0.000 0.722 136 K HN 0.419 nan 8.250 nan 0.000 0.446 137 E N -0.586 119.597 120.200 -0.029 0.000 2.489 137 E HA 0.030 4.382 4.350 0.003 0.000 0.193 137 E C 0.653 177.233 176.600 -0.032 0.000 1.057 137 E CA 0.216 56.598 56.400 -0.031 0.000 0.866 137 E CB 0.480 30.157 29.700 -0.039 0.000 0.916 137 E HN 0.449 nan 8.360 nan 0.000 0.500 138 G N 2.060 110.842 108.800 -0.030 0.000 2.160 138 G HA2 -0.364 3.598 3.960 0.003 0.000 0.251 138 G HA3 -0.364 3.598 3.960 0.003 0.000 0.251 138 G C 0.856 175.733 174.900 -0.037 0.000 1.008 138 G CA 0.550 45.634 45.100 -0.027 0.000 0.724 138 G HN 0.266 nan 8.290 nan 0.000 0.514 139 R N -0.481 119.983 120.500 -0.059 0.000 2.200 139 R HA 0.327 4.668 4.340 0.003 0.000 0.208 139 R C 1.670 177.909 176.300 -0.102 0.000 1.033 139 R CA 1.303 57.344 56.100 -0.098 0.000 1.000 139 R CB 0.075 30.289 30.300 -0.143 0.000 0.906 139 R HN 0.772 nan 8.270 nan 0.000 0.462 140 I N -3.631 116.907 120.570 -0.054 0.000 3.108 140 I HA 0.385 4.557 4.170 0.003 0.000 0.312 140 I C -0.481 175.643 176.117 0.011 0.000 1.095 140 I CA -0.882 60.423 61.300 0.009 0.000 1.000 140 I CB 2.250 40.272 38.000 0.038 0.000 1.229 140 I HN -0.262 nan 8.210 nan 0.000 0.454 141 D N 1.542 121.960 120.400 0.030 0.000 2.489 141 D HA 0.400 5.042 4.640 0.003 0.000 0.231 141 D C 0.136 176.423 176.300 -0.021 0.000 1.114 141 D CA 0.368 54.372 54.000 0.006 0.000 0.842 141 D CB 1.651 42.459 40.800 0.013 0.000 1.133 141 D HN 0.681 nan 8.370 nan 0.000 0.506 142 A N 0.346 123.156 122.820 -0.017 0.000 2.547 142 A HA 0.653 4.975 4.320 0.003 0.000 0.297 142 A C -0.487 177.050 177.584 -0.080 0.000 1.056 142 A CA -0.448 51.528 52.037 -0.102 0.000 0.688 142 A CB 1.911 20.804 19.000 -0.179 0.000 1.282 142 A HN 0.003 nan 8.150 nan 0.000 0.400 143 G N 0.329 109.032 108.800 -0.162 0.000 2.530 143 G HA2 0.642 4.604 3.960 0.003 0.000 0.316 143 G HA3 0.642 4.604 3.960 0.003 0.000 0.316 143 G C -1.284 173.513 174.900 -0.173 0.000 1.298 143 G CA -0.436 44.631 45.100 -0.056 0.000 0.948 143 G HN 0.416 nan 8.290 nan 0.000 0.486 144 F N 1.450 121.493 119.950 0.155 0.000 2.411 144 F HA 0.729 5.260 4.527 0.006 0.000 0.352 144 F C 0.843 176.744 175.800 0.169 0.000 1.123 144 F CA -0.088 58.010 58.000 0.165 0.000 1.044 144 F CB 2.540 41.637 39.000 0.163 0.000 1.135 144 F HN 0.731 nan 8.300 nan 0.000 0.461 145 G N 2.198 111.193 108.800 0.324 0.000 2.749 145 G HA2 0.488 4.450 3.960 0.003 0.000 0.300 145 G HA3 0.488 4.450 3.960 0.003 0.000 0.300 145 G C -0.384 174.692 174.900 0.293 0.000 1.352 145 G CA -0.858 44.396 45.100 0.257 0.000 0.789 145 G HN 0.496 nan 8.290 nan 0.000 0.509 146 R N -1.091 119.553 120.500 0.240 0.000 2.508 146 R HA 0.367 4.709 4.340 0.003 0.000 0.300 146 R C -0.258 176.195 176.300 0.255 0.000 0.970 146 R CA -0.012 56.216 56.100 0.214 0.000 1.102 146 R CB 0.392 30.750 30.300 0.096 0.000 1.246 146 R HN 0.235 nan 8.270 nan 0.000 0.539 147 L N 0.983 122.327 121.223 0.201 0.000 2.370 147 L HA 0.431 4.772 4.340 0.003 0.000 0.266 147 L C -0.297 176.368 176.870 -0.341 0.000 1.002 147 L CA -0.998 53.859 54.840 0.029 0.000 0.818 147 L CB 2.431 44.496 42.059 0.011 0.000 1.325 147 L HN -0.148 nan 8.230 nan 0.000 0.418 148 K N 1.947 122.080 120.400 -0.445 0.000 2.219 148 K HA 0.519 4.840 4.320 0.003 0.000 0.258 148 K C -0.887 175.336 176.600 -0.628 0.000 1.008 148 K CA -0.115 55.725 56.287 -0.744 0.000 0.928 148 K CB 0.839 33.134 32.500 -0.341 0.000 0.983 148 K HN 0.344 nan 8.250 nan 0.000 0.484 149 I N 0.288 120.284 120.570 -0.957 0.000 2.509 149 I HA 0.122 4.294 4.170 0.003 0.000 0.293 149 I C -0.416 175.533 176.117 -0.280 0.000 1.020 149 I CA -0.565 60.424 61.300 -0.518 0.000 1.088 149 I CB 2.147 39.866 38.000 -0.469 0.000 1.267 149 I HN 0.406 nan 8.210 nan 0.000 0.430 150 S N 5.063 120.680 115.700 -0.139 0.000 2.520 150 S HA 0.460 4.932 4.470 0.003 0.000 0.324 150 S C -1.191 173.384 174.600 -0.040 0.000 1.069 150 S CA -0.286 57.881 58.200 -0.055 0.000 1.121 150 S CB 0.071 63.247 63.200 -0.040 0.000 0.971 150 S HN 0.681 nan 8.310 nan 0.000 0.463 151 D N 4.611 125.001 120.400 -0.017 0.000 2.414 151 D HA 0.168 4.810 4.640 0.003 0.000 0.187 151 D C -2.306 173.997 176.300 0.006 0.000 1.255 151 D CA -0.759 53.234 54.000 -0.012 0.000 0.825 151 D CB 1.850 42.635 40.800 -0.025 0.000 1.912 151 D HN 0.291 nan 8.370 nan 0.000 0.530 152 P HA 0.014 nan 4.420 nan 0.000 0.225 152 P C 0.896 178.202 177.300 0.010 0.000 1.148 152 P CA 0.387 63.492 63.100 0.009 0.000 0.779 152 P CB 0.283 31.985 31.700 0.004 0.000 0.780 153 A N -0.677 122.146 122.820 0.006 0.000 2.218 153 A HA 0.159 4.481 4.320 0.003 0.000 0.209 153 A C 1.008 178.598 177.584 0.011 0.000 1.168 153 A CA 0.403 52.443 52.037 0.005 0.000 0.804 153 A CB -0.265 18.734 19.000 -0.002 0.000 0.834 153 A HN 0.056 nan 8.150 nan 0.000 0.482 154 I N -0.232 120.349 120.570 0.018 0.000 2.509 154 I HA 0.329 4.501 4.170 0.003 0.000 0.293 154 I C -0.205 175.949 176.117 0.062 0.000 1.020 154 I CA -0.537 60.781 61.300 0.030 0.000 1.088 154 I CB 1.666 39.674 38.000 0.013 0.000 1.267 154 I HN 0.081 nan 8.210 nan 0.000 0.430 155 K N 6.673 127.112 120.400 0.065 0.000 2.316 155 K HA 0.310 4.632 4.320 0.003 0.000 0.267 155 K C -0.638 176.024 176.600 0.103 0.000 1.025 155 K CA -0.422 55.906 56.287 0.067 0.000 0.896 155 K CB 0.624 33.153 32.500 0.047 0.000 1.124 155 K HN 0.699 nan 8.250 nan 0.000 0.451 156 H N 1.347 120.406 119.070 -0.018 0.000 2.472 156 H HA 0.416 4.973 4.556 0.001 0.000 0.338 156 H C -1.261 174.088 175.328 0.035 0.000 1.133 156 H CA -0.557 55.485 56.048 -0.010 0.000 1.216 156 H CB 1.906 31.618 29.762 -0.083 0.000 1.497 156 H HN 0.525 nan 8.280 nan 0.000 0.500 157 T N 3.291 117.876 114.554 0.052 0.000 2.886 157 T HA 0.325 4.677 4.350 0.003 0.000 0.292 157 T C -0.651 174.150 174.700 0.169 0.000 1.012 157 T CA -1.000 61.106 62.100 0.011 0.000 0.982 157 T CB 1.397 70.211 68.868 -0.091 0.000 1.018 157 T HN 0.476 nan 8.240 nan 0.000 0.451 158 L N 5.492 126.806 121.223 0.152 0.000 2.513 158 L HA 0.343 4.685 4.340 0.003 0.000 0.272 158 L C 0.434 177.286 176.870 -0.031 0.000 1.187 158 L CA 0.244 55.095 54.840 0.018 0.000 0.895 158 L CB -0.221 41.842 42.059 0.006 0.000 1.147 158 L HN 0.893 nan 8.230 nan 0.000 0.483 159 L N 4.738 125.933 121.223 -0.048 0.000 2.262 159 L HA 0.274 4.616 4.340 0.003 0.000 0.197 159 L C 0.655 177.599 176.870 0.124 0.000 1.073 159 L CA 0.223 55.097 54.840 0.057 0.000 0.800 159 L CB -0.103 42.030 42.059 0.123 0.000 0.987 159 L HN 0.758 nan 8.230 nan 0.000 0.470 160 R N -0.868 119.623 120.500 -0.015 0.000 2.663 160 R HA 0.278 4.620 4.340 0.003 0.000 0.267 160 R C -1.430 174.751 176.300 -0.199 0.000 1.038 160 R CA -0.643 55.374 56.100 -0.138 0.000 0.886 160 R CB 0.752 30.873 30.300 -0.299 0.000 1.249 160 R HN -0.092 nan 8.270 nan 0.000 0.463 161 N N 1.335 119.915 118.700 -0.200 0.000 2.719 161 N HA 0.047 4.789 4.740 0.003 0.000 0.243 161 N C -1.088 174.323 175.510 -0.166 0.000 1.104 161 N CA -0.460 52.496 53.050 -0.156 0.000 0.981 161 N CB 1.175 39.600 38.487 -0.103 0.000 1.290 161 N HN 0.498 nan 8.380 nan 0.000 0.513 162 E N 2.056 122.167 120.200 -0.149 0.000 2.392 162 E HA 0.043 4.394 4.350 0.003 0.000 0.264 162 E C -0.081 176.483 176.600 -0.059 0.000 1.024 162 E CA -0.569 55.757 56.400 -0.123 0.000 0.903 162 E CB 0.655 30.301 29.700 -0.090 0.000 0.963 162 E HN 0.266 nan 8.360 nan 0.000 0.432 163 R N 3.348 123.814 120.500 -0.057 0.000 2.539 163 R HA 0.235 4.577 4.340 0.003 0.000 0.275 163 R C -0.043 176.263 176.300 0.010 0.000 1.077 163 R CA -0.246 55.838 56.100 -0.027 0.000 1.097 163 R CB 0.161 30.437 30.300 -0.040 0.000 1.018 163 R HN 0.556 nan 8.270 nan 0.000 0.483 164 L N 2.993 124.234 121.223 0.030 0.000 2.399 164 L HA 0.432 4.774 4.340 0.003 0.000 0.266 164 L C 0.597 177.485 176.870 0.031 0.000 1.114 164 L CA -0.090 54.788 54.840 0.064 0.000 0.804 164 L CB 0.606 42.693 42.059 0.047 0.000 1.146 164 L HN 0.345 nan 8.230 nan 0.000 0.451 165 M N 1.308 120.952 119.600 0.074 0.000 2.631 165 M HA 0.454 4.936 4.480 0.003 0.000 0.288 165 M C -1.254 175.119 176.300 0.122 0.000 1.260 165 M CA -0.868 54.480 55.300 0.081 0.000 0.842 165 M CB 2.688 35.347 32.600 0.100 0.000 1.743 165 M HN 0.109 nan 8.290 nan 0.000 0.461 166 V N 1.410 121.379 119.914 0.091 0.000 2.370 166 V HA 0.638 4.760 4.120 0.003 0.000 0.279 166 V C 0.040 176.155 176.094 0.035 0.000 1.029 166 V CA -0.866 61.471 62.300 0.061 0.000 0.870 166 V CB 1.007 32.830 31.823 -0.000 0.000 0.984 166 V HN 0.889 nan 8.190 nan 0.000 0.451 167 A N 5.376 128.200 122.820 0.007 0.000 2.320 167 A HA 0.789 5.111 4.320 0.003 0.000 0.287 167 A C -0.153 177.332 177.584 -0.164 0.000 1.181 167 A CA -0.314 51.608 52.037 -0.191 0.000 0.831 167 A CB 0.755 19.648 19.000 -0.179 0.000 1.102 167 A HN 1.499 nan 8.150 nan 0.000 0.513 168 V N 0.622 120.407 119.914 -0.215 0.000 3.078 168 V HA 0.511 4.633 4.120 0.003 0.000 0.311 168 V C -0.025 176.016 176.094 -0.089 0.000 1.138 168 V CA -1.014 61.203 62.300 -0.137 0.000 1.007 168 V CB 1.482 33.186 31.823 -0.199 0.000 1.045 168 V HN 0.948 nan 8.190 nan 0.000 0.432 169 H N 1.813 120.853 119.070 -0.050 0.000 2.815 169 H HA 0.372 4.930 4.556 0.003 0.000 0.350 169 H C 1.332 176.640 175.328 -0.033 0.000 1.080 169 H CA 0.660 56.684 56.048 -0.040 0.000 1.433 169 H CB 2.130 31.898 29.762 0.010 0.000 1.432 169 H HN 1.077 nan 8.280 nan 0.000 0.592 170 A N 3.455 126.008 122.820 -0.445 0.000 2.032 170 A HA -0.217 4.105 4.320 0.003 0.000 0.221 170 A C 2.332 179.912 177.584 -0.007 0.000 1.165 170 A CA 1.998 53.893 52.037 -0.237 0.000 0.645 170 A CB -0.613 18.166 19.000 -0.369 0.000 0.807 170 A HN 0.752 nan 8.150 nan 0.000 0.453 171 S N -1.438 114.395 115.700 0.223 0.000 2.562 171 S HA -0.008 4.464 4.470 0.003 0.000 0.221 171 S C 0.811 175.499 174.600 0.147 0.000 0.975 171 S CA -0.180 58.138 58.200 0.197 0.000 0.918 171 S CB -0.542 62.792 63.200 0.223 0.000 0.772 171 S HN 0.619 nan 8.310 nan 0.000 0.531 172 H N 3.233 122.359 119.070 0.093 0.000 2.848 172 H HA 0.182 4.740 4.556 0.003 0.000 0.341 172 H C -1.803 173.539 175.328 0.024 0.000 1.060 172 H CA -1.131 54.944 56.048 0.046 0.000 1.444 172 H CB 1.208 30.996 29.762 0.043 0.000 1.446 172 H HN 0.042 nan 8.280 nan 0.000 0.583 173 P HA -0.166 nan 4.420 nan 0.000 0.216 173 P C 1.781 179.206 177.300 0.208 0.000 1.150 173 P CA 1.166 64.333 63.100 0.111 0.000 0.843 173 P CB 0.167 31.878 31.700 0.019 0.000 0.787 174 L N -1.240 120.222 121.223 0.399 0.000 2.265 174 L HA -0.167 4.175 4.340 0.003 0.000 0.215 174 L C 2.095 179.005 176.870 0.067 0.000 1.117 174 L CA 1.062 55.991 54.840 0.148 0.000 0.782 174 L CB -0.959 41.093 42.059 -0.013 0.000 0.914 174 L HN 0.005 nan 8.230 nan 0.000 0.441 175 N N -0.305 118.446 118.700 0.085 0.000 2.520 175 N HA -0.168 4.574 4.740 0.003 0.000 0.185 175 N C 1.792 177.317 175.510 0.024 0.000 1.068 175 N CA 0.676 53.744 53.050 0.030 0.000 0.911 175 N CB 0.093 38.593 38.487 0.020 0.000 0.961 175 N HN 0.251 nan 8.380 nan 0.000 0.446 176 Q N -0.656 119.167 119.800 0.040 0.000 2.291 176 Q HA -0.011 4.331 4.340 0.003 0.000 0.205 176 Q C 0.648 176.661 176.000 0.023 0.000 0.970 176 Q CA 0.768 56.588 55.803 0.028 0.000 0.876 176 Q CB -0.040 28.718 28.738 0.033 0.000 0.935 176 Q HN 0.475 nan 8.270 nan 0.000 0.455 177 M N -0.282 119.333 119.600 0.025 0.000 2.475 177 M HA 0.102 4.584 4.480 0.003 0.000 0.261 177 M C 1.434 177.740 176.300 0.009 0.000 1.177 177 M CA 0.081 55.393 55.300 0.019 0.000 0.979 177 M CB -0.051 32.565 32.600 0.026 0.000 1.482 177 M HN 0.064 nan 8.290 nan 0.000 0.484 178 K N 1.199 121.603 120.400 0.006 0.000 2.113 178 K HA -0.190 4.132 4.320 0.003 0.000 0.208 178 K C 0.544 177.146 176.600 0.004 0.000 1.047 178 K CA 1.496 57.785 56.287 0.004 0.000 0.928 178 K CB 0.302 32.801 32.500 -0.000 0.000 0.716 178 K HN 0.295 nan 8.250 nan 0.000 0.446 179 D N -0.500 119.902 120.400 0.003 0.000 2.360 179 D HA -0.032 4.610 4.640 0.003 0.000 0.210 179 D C 1.560 177.859 176.300 -0.001 0.000 1.047 179 D CA 0.352 54.352 54.000 0.001 0.000 0.854 179 D CB 0.525 41.326 40.800 0.001 0.000 0.936 179 D HN 0.075 nan 8.370 nan 0.000 0.514 180 K N 0.452 120.852 120.400 0.000 0.000 2.306 180 K HA 0.205 4.527 4.320 0.003 0.000 0.200 180 K C 0.749 177.340 176.600 -0.014 0.000 1.083 180 K CA 0.767 57.054 56.287 -0.000 0.000 0.959 180 K CB 1.200 33.707 32.500 0.011 0.000 0.994 180 K HN 0.164 nan 8.250 nan 0.000 0.492 181 G N 0.972 109.762 108.800 -0.017 0.000 2.662 181 G HA2 -0.137 3.825 3.960 0.003 0.000 0.686 181 G HA3 -0.137 3.825 3.960 0.003 0.000 0.686 181 G C -0.611 174.263 174.900 -0.044 0.000 1.271 181 G CA -0.362 44.713 45.100 -0.043 0.000 0.816 181 G HN 0.406 nan 8.290 nan 0.000 0.608 182 V N -2.565 117.306 119.914 -0.073 0.000 3.156 182 V HA 0.914 5.036 4.120 0.003 0.000 0.311 182 V C 0.028 176.035 176.094 -0.145 0.000 1.208 182 V CA -1.255 61.026 62.300 -0.033 0.000 1.063 182 V CB 1.946 33.784 31.823 0.025 0.000 1.098 182 V HN 1.148 nan 8.190 nan 0.000 0.452 183 H N 0.268 119.331 119.070 -0.013 0.000 2.533 183 H HA 0.536 5.094 4.556 0.003 0.000 0.343 183 H C 0.784 176.093 175.328 -0.032 0.000 1.160 183 H CA -0.251 55.777 56.048 -0.033 0.000 1.218 183 H CB 2.436 32.190 29.762 -0.014 0.000 1.566 183 H HN 0.615 nan 8.280 nan 0.000 0.522 184 L N 1.335 122.564 121.223 0.010 0.000 2.051 184 L HA -0.309 4.033 4.340 0.003 0.000 0.214 184 L C 2.186 179.172 176.870 0.193 0.000 1.076 184 L CA 1.569 56.410 54.840 0.002 0.000 0.758 184 L CB -0.453 41.446 42.059 -0.267 0.000 0.890 184 L HN 0.612 nan 8.230 nan 0.000 0.433 185 N N 0.069 118.857 118.700 0.147 0.000 2.192 185 N HA -0.229 4.513 4.740 0.003 0.000 0.188 185 N C 1.357 176.932 175.510 0.109 0.000 1.013 185 N CA 1.430 54.554 53.050 0.125 0.000 0.863 185 N CB -0.097 38.433 38.487 0.072 0.000 0.990 185 N HN 0.284 nan 8.380 nan 0.000 0.430 186 D N -0.511 119.961 120.400 0.119 0.000 2.350 186 D HA -0.058 4.584 4.640 0.003 0.000 0.216 186 D C 1.162 177.521 176.300 0.098 0.000 0.968 186 D CA 0.603 54.662 54.000 0.099 0.000 0.894 186 D CB 0.137 40.999 40.800 0.104 0.000 0.909 186 D HN 0.459 nan 8.370 nan 0.000 0.520 187 L N -0.185 121.114 121.223 0.127 0.000 2.693 187 L HA 0.168 4.510 4.340 0.003 0.000 0.235 187 L C 1.987 178.882 176.870 0.041 0.000 1.127 187 L CA -0.226 54.685 54.840 0.120 0.000 0.914 187 L CB 0.268 42.463 42.059 0.226 0.000 1.193 187 L HN -0.126 nan 8.230 nan 0.000 0.502 188 I N 0.914 121.497 120.570 0.022 0.000 2.264 188 I HA -0.275 3.897 4.170 0.003 0.000 0.248 188 I C 1.346 177.416 176.117 -0.078 0.000 1.111 188 I CA 1.845 63.101 61.300 -0.074 0.000 1.382 188 I CB 0.003 37.987 38.000 -0.028 0.000 1.060 188 I HN 0.194 nan 8.210 nan 0.000 0.418 189 D N 0.674 121.060 120.400 -0.023 0.000 2.342 189 D HA 0.077 4.719 4.640 0.003 0.000 0.221 189 D C 0.283 176.585 176.300 0.002 0.000 1.101 189 D CA 0.154 54.144 54.000 -0.016 0.000 0.837 189 D CB 0.012 40.811 40.800 -0.001 0.000 0.938 189 D HN 0.398 nan 8.370 nan 0.000 0.508 190 E N 0.794 121.000 120.200 0.009 0.000 2.283 190 E HA 0.199 4.551 4.350 0.003 0.000 0.271 190 E C 0.277 176.885 176.600 0.013 0.000 1.031 190 E CA -0.391 56.035 56.400 0.043 0.000 0.868 190 E CB 1.531 31.276 29.700 0.075 0.000 1.094 190 E HN -0.003 nan 8.360 nan 0.000 0.401 191 K N 2.038 122.458 120.400 0.033 0.000 2.363 191 K HA 0.232 4.554 4.320 0.003 0.000 0.289 191 K C -0.025 176.594 176.600 0.030 0.000 1.063 191 K CA 0.237 56.537 56.287 0.022 0.000 0.967 191 K CB 0.047 32.566 32.500 0.030 0.000 0.987 191 K HN 0.283 nan 8.250 nan 0.000 0.473 192 I N 4.870 125.449 120.570 0.014 0.000 2.378 192 I HA 0.200 4.372 4.170 0.003 0.000 0.291 192 I C -0.199 175.953 176.117 0.059 0.000 0.992 192 I CA -0.846 60.476 61.300 0.037 0.000 1.154 192 I CB 1.156 39.160 38.000 0.006 0.000 1.315 192 I HN 0.319 nan 8.210 nan 0.000 0.448 193 L N 7.285 128.569 121.223 0.101 0.000 2.255 193 L HA 0.472 4.814 4.340 0.003 0.000 0.289 193 L C -0.283 176.710 176.870 0.206 0.000 1.046 193 L CA -0.361 54.561 54.840 0.137 0.000 0.816 193 L CB 0.431 42.574 42.059 0.140 0.000 1.197 193 L HN 0.410 nan 8.230 nan 0.000 0.427 194 L N 4.268 125.589 121.223 0.163 0.000 2.399 194 L HA 0.603 4.945 4.340 0.003 0.000 0.265 194 L C -0.559 176.463 176.870 0.254 0.000 1.089 194 L CA -0.787 54.133 54.840 0.132 0.000 0.802 194 L CB 1.259 43.340 42.059 0.037 0.000 1.180 194 L HN 0.502 nan 8.230 nan 0.000 0.454 195 Y N 0.415 120.821 120.300 0.177 0.000 2.677 195 Y HA 0.662 5.214 4.550 0.003 0.000 0.334 195 Y C -3.202 172.857 175.900 0.265 0.000 1.196 195 Y CA -2.322 55.892 58.100 0.189 0.000 1.059 195 Y CB 0.702 39.272 38.460 0.183 0.000 1.315 195 Y HN 0.253 nan 8.280 nan 0.000 0.455 196 P HA 0.228 nan 4.420 nan 0.000 0.284 196 P C 0.113 177.532 177.300 0.198 0.000 1.292 196 P CA -0.295 63.012 63.100 0.345 0.000 0.800 196 P CB 1.629 33.511 31.700 0.304 0.000 1.188 197 S N -2.435 113.360 115.700 0.158 0.000 2.605 197 S HA 0.068 4.540 4.470 0.003 0.000 0.217 197 S C 0.938 175.589 174.600 0.085 0.000 0.958 197 S CA -0.177 58.087 58.200 0.107 0.000 0.919 197 S CB -1.169 62.086 63.200 0.092 0.000 0.780 197 S HN 0.587 nan 8.310 nan 0.000 0.507 198 S N 1.776 117.532 115.700 0.094 0.000 2.606 198 S HA 0.387 4.859 4.470 0.003 0.000 0.257 198 S C -2.733 171.902 174.600 0.058 0.000 1.327 198 S CA -0.964 57.279 58.200 0.072 0.000 0.984 198 S CB -0.798 62.449 63.200 0.078 0.000 0.941 198 S HN 0.167 nan 8.310 nan 0.000 0.576 199 P HA 0.166 nan 4.420 nan 0.000 0.264 199 P C -0.619 176.702 177.300 0.035 0.000 1.183 199 P CA 0.108 63.227 63.100 0.032 0.000 0.763 199 P CB 0.213 31.926 31.700 0.021 0.000 0.807 200 K N 4.357 124.774 120.400 0.029 0.000 2.154 200 K HA 0.347 4.669 4.320 0.003 0.000 0.264 200 K C -1.963 174.649 176.600 0.020 0.000 1.008 200 K CA -1.496 54.807 56.287 0.028 0.000 0.937 200 K CB -0.090 32.423 32.500 0.022 0.000 1.002 200 K HN 0.413 nan 8.250 nan 0.000 0.469 201 P HA 0.177 nan 4.420 nan 0.000 0.282 201 P C -1.362 175.969 177.300 0.052 0.000 1.249 201 P CA -0.472 62.647 63.100 0.031 0.000 0.806 201 P CB 0.948 32.663 31.700 0.025 0.000 0.984 202 N N 0.263 119.005 118.700 0.069 0.000 3.506 202 N HA 0.144 4.885 4.740 0.003 0.000 0.331 202 N C 0.369 175.966 175.510 0.145 0.000 1.631 202 N CA -0.829 52.289 53.050 0.112 0.000 0.786 202 N CB -0.547 38.010 38.487 0.118 0.000 2.023 202 N HN 0.132 nan 8.380 nan 0.000 0.621 203 F N 1.065 121.025 119.950 0.017 0.000 2.192 203 F HA -0.155 4.374 4.527 0.002 0.000 0.301 203 F C 2.278 178.050 175.800 -0.047 0.000 1.079 203 F CA 2.427 60.415 58.000 -0.021 0.000 1.303 203 F CB -0.432 38.502 39.000 -0.110 0.000 1.024 203 F HN 0.589 nan 8.300 nan 0.000 0.494 204 S N -1.601 114.011 115.700 -0.147 0.000 2.406 204 S HA -0.156 4.316 4.470 0.003 0.000 0.228 204 S C 1.945 176.457 174.600 -0.148 0.000 1.020 204 S CA 1.352 59.424 58.200 -0.214 0.000 0.965 204 S CB -1.140 62.013 63.200 -0.078 0.000 0.798 204 S HN 0.415 nan 8.310 nan 0.000 0.488 205 T N 1.283 115.799 114.554 -0.063 0.000 2.684 205 T HA -0.165 4.187 4.350 0.003 0.000 0.267 205 T C 1.662 176.332 174.700 -0.050 0.000 1.036 205 T CA 1.984 64.067 62.100 -0.028 0.000 1.148 205 T CB -0.774 68.105 68.868 0.018 0.000 0.863 205 T HN 0.764 nan 8.240 nan 0.000 0.436 206 H N 0.829 119.804 119.070 -0.158 0.000 2.321 206 H HA -0.019 4.540 4.556 0.003 0.000 0.300 206 H C 2.099 177.284 175.328 -0.238 0.000 1.087 206 H CA 1.477 57.426 56.048 -0.165 0.000 1.319 206 H CB -0.622 29.060 29.762 -0.133 0.000 1.379 206 H HN 0.105 nan 8.280 nan 0.000 0.501 207 V N 0.394 120.039 119.914 -0.448 0.000 2.287 207 V HA -0.315 3.806 4.120 0.003 0.000 0.248 207 V C 2.463 178.481 176.094 -0.126 0.000 1.053 207 V CA 1.986 64.049 62.300 -0.395 0.000 1.027 207 V CB -0.483 31.101 31.823 -0.400 0.000 0.646 207 V HN 0.495 nan 8.190 nan 0.000 0.447 208 M N -0.246 119.326 119.600 -0.046 0.000 2.175 208 M HA -0.106 4.376 4.480 0.003 0.000 0.264 208 M C 2.067 178.386 176.300 0.031 0.000 1.063 208 M CA 1.413 56.757 55.300 0.073 0.000 1.119 208 M CB -1.695 30.911 32.600 0.011 0.000 1.377 208 M HN 0.388 nan 8.290 nan 0.000 0.415 209 N N 1.026 119.680 118.700 -0.077 0.000 2.061 209 N HA -0.132 4.610 4.740 0.003 0.000 0.193 209 N C 1.715 177.162 175.510 -0.105 0.000 1.030 209 N CA 1.260 54.255 53.050 -0.092 0.000 0.856 209 N CB -0.392 38.017 38.487 -0.129 0.000 1.023 209 N HN 0.242 nan 8.380 nan 0.000 0.424 210 I N 0.268 120.688 120.570 -0.250 0.000 2.163 210 I HA -0.236 3.936 4.170 0.003 0.000 0.243 210 I C 1.885 177.973 176.117 -0.048 0.000 1.085 210 I CA 1.062 62.231 61.300 -0.218 0.000 1.347 210 I CB -1.110 36.638 38.000 -0.420 0.000 1.044 210 I HN -0.008 nan 8.210 nan 0.000 0.408 211 F N 1.016 120.937 119.950 -0.048 0.000 2.095 211 F HA -0.227 4.302 4.527 0.003 0.000 0.298 211 F C 3.047 178.875 175.800 0.046 0.000 1.104 211 F CA 1.921 59.916 58.000 -0.008 0.000 1.232 211 F CB -0.995 37.977 39.000 -0.045 0.000 0.987 211 F HN 0.012 nan 8.300 nan 0.000 0.475 212 S N -0.391 115.425 115.700 0.194 0.000 2.402 212 S HA -0.170 4.302 4.470 0.003 0.000 0.229 212 S C 1.722 176.364 174.600 0.069 0.000 1.021 212 S CA 1.475 59.738 58.200 0.106 0.000 0.974 212 S CB -0.432 62.800 63.200 0.053 0.000 0.800 212 S HN 0.290 nan 8.310 nan 0.000 0.484 213 D N 0.290 120.722 120.400 0.053 0.000 2.263 213 D HA -0.062 4.579 4.640 0.003 0.000 0.208 213 D C 0.710 176.919 176.300 -0.152 0.000 0.971 213 D CA 1.043 55.013 54.000 -0.050 0.000 0.867 213 D CB -0.317 40.427 40.800 -0.094 0.000 0.929 213 D HN 0.590 nan 8.370 nan 0.000 0.492 214 H N -1.224 117.852 119.070 0.011 0.000 2.505 214 H HA 0.390 4.948 4.556 0.003 0.000 0.286 214 H C 1.256 176.611 175.328 0.045 0.000 1.072 214 H CA 0.261 56.325 56.048 0.026 0.000 1.141 214 H CB 0.504 30.281 29.762 0.025 0.000 1.550 214 H HN 0.069 nan 8.280 nan 0.000 0.547 215 G N 0.835 109.703 108.800 0.113 0.000 2.198 215 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 215 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 215 G C -0.216 174.741 174.900 0.095 0.000 1.025 215 G CA 0.175 45.323 45.100 0.080 0.000 0.769 215 G HN 0.331 nan 8.290 nan 0.000 0.507 216 L N -0.725 120.584 121.223 0.143 0.000 2.362 216 L HA 0.768 5.110 4.340 0.003 0.000 0.271 216 L C 0.087 176.999 176.870 0.070 0.000 1.002 216 L CA -0.805 54.112 54.840 0.128 0.000 0.818 216 L CB 2.311 44.517 42.059 0.246 0.000 1.298 216 L HN 0.209 nan 8.230 nan 0.000 0.420 217 E N 3.528 123.707 120.200 -0.034 0.000 2.502 217 E HA 0.357 4.709 4.350 0.003 0.000 0.261 217 E C -2.534 173.956 176.600 -0.182 0.000 0.974 217 E CA -1.652 54.690 56.400 -0.097 0.000 0.795 217 E CB 1.664 31.337 29.700 -0.045 0.000 1.385 217 E HN 0.275 nan 8.360 nan 0.000 0.400 218 P HA 0.027 nan 4.420 nan 0.000 0.268 218 P C 0.425 177.608 177.300 -0.194 0.000 1.204 218 P CA 0.048 62.943 63.100 -0.341 0.000 0.768 218 P CB 1.055 32.411 31.700 -0.573 0.000 0.842 219 T N -1.421 113.054 114.554 -0.132 0.000 2.990 219 T HA 0.138 4.489 4.350 0.003 0.000 0.250 219 T C 0.614 175.274 174.700 -0.065 0.000 1.041 219 T CA 0.042 62.092 62.100 -0.083 0.000 1.010 219 T CB -0.064 68.769 68.868 -0.059 0.000 1.003 219 T HN 0.180 nan 8.240 nan 0.000 0.499 220 K N 2.664 123.022 120.400 -0.070 0.000 2.518 220 K HA 0.437 4.759 4.320 0.003 0.000 0.244 220 K C -0.341 176.234 176.600 -0.042 0.000 1.232 220 K CA -0.330 55.931 56.287 -0.044 0.000 1.189 220 K CB -0.219 32.262 32.500 -0.032 0.000 1.737 220 K HN 0.639 nan 8.250 nan 0.000 0.333 221 I N -1.784 118.763 120.570 -0.039 0.000 2.530 221 I HA 0.421 4.593 4.170 0.003 0.000 0.297 221 I C -0.830 175.287 176.117 0.001 0.000 1.011 221 I CA -0.815 60.470 61.300 -0.026 0.000 1.107 221 I CB 1.839 39.812 38.000 -0.046 0.000 1.285 221 I HN 0.157 nan 8.210 nan 0.000 0.436 222 N N 4.091 122.805 118.700 0.023 0.000 2.410 222 N HA 0.221 4.963 4.740 0.003 0.000 0.287 222 N C -1.458 174.089 175.510 0.061 0.000 1.044 222 N CA -0.458 52.614 53.050 0.037 0.000 0.881 222 N CB 2.212 40.723 38.487 0.040 0.000 1.405 222 N HN 0.833 nan 8.380 nan 0.000 0.490 223 E N 3.161 123.398 120.200 0.061 0.000 2.200 223 E HA 0.285 4.637 4.350 0.003 0.000 0.283 223 E C -0.382 176.278 176.600 0.099 0.000 1.015 223 E CA -0.733 55.718 56.400 0.086 0.000 0.819 223 E CB 1.107 30.849 29.700 0.069 0.000 1.081 223 E HN 0.403 nan 8.360 nan 0.000 0.397 224 V N 1.733 121.732 119.914 0.141 0.000 3.019 224 V HA 0.454 4.576 4.120 0.003 0.000 0.317 224 V C 1.196 177.383 176.094 0.154 0.000 1.094 224 V CA -0.791 61.586 62.300 0.127 0.000 1.000 224 V CB 1.852 33.743 31.823 0.113 0.000 1.060 224 V HN 0.822 nan 8.190 nan 0.000 0.443 225 R N -0.198 120.370 120.500 0.114 0.000 2.073 225 R HA 0.054 4.396 4.340 0.003 0.000 0.234 225 R C 0.398 176.783 176.300 0.142 0.000 1.134 225 R CA 1.623 57.790 56.100 0.111 0.000 0.952 225 R CB 0.223 30.569 30.300 0.077 0.000 0.850 225 R HN 0.908 nan 8.270 nan 0.000 0.433 226 E N -1.951 118.318 120.200 0.113 0.000 2.458 226 E HA 0.012 4.363 4.350 0.003 0.000 0.278 226 E C 0.199 176.725 176.600 -0.124 0.000 1.004 226 E CA -0.312 56.139 56.400 0.084 0.000 0.823 226 E CB 1.271 31.010 29.700 0.066 0.000 1.396 226 E HN -0.115 nan 8.360 nan 0.000 0.463 227 V N 1.713 121.436 119.914 -0.318 0.000 2.324 227 V HA -0.294 3.827 4.120 0.003 0.000 0.250 227 V C 2.229 178.099 176.094 -0.373 0.000 1.060 227 V CA 2.887 64.730 62.300 -0.762 0.000 1.042 227 V CB -0.263 31.271 31.823 -0.482 0.000 0.650 227 V HN 0.606 nan 8.190 nan 0.000 0.450 228 Q N -1.042 118.670 119.800 -0.147 0.000 2.167 228 Q HA -0.159 4.182 4.340 0.003 0.000 0.202 228 Q C 2.213 178.180 176.000 -0.055 0.000 0.970 228 Q CA 1.567 57.328 55.803 -0.070 0.000 0.855 228 Q CB -0.674 28.066 28.738 0.004 0.000 0.911 228 Q HN 0.493 nan 8.270 nan 0.000 0.438 229 L N 1.314 122.510 121.223 -0.046 0.000 1.989 229 L HA -0.126 4.216 4.340 0.003 0.000 0.211 229 L C 2.727 179.584 176.870 -0.021 0.000 1.071 229 L CA 2.008 56.840 54.840 -0.013 0.000 0.749 229 L CB -1.772 40.297 42.059 0.016 0.000 0.890 229 L HN 0.335 nan 8.230 nan 0.000 0.431 230 A N -0.128 122.654 122.820 -0.064 0.000 1.873 230 A HA -0.231 4.091 4.320 0.003 0.000 0.218 230 A C 2.337 179.905 177.584 -0.027 0.000 1.193 230 A CA 1.937 53.960 52.037 -0.023 0.000 0.629 230 A CB -0.789 18.176 19.000 -0.059 0.000 0.826 230 A HN 0.435 nan 8.150 nan 0.000 0.447 231 L N -1.093 120.082 121.223 -0.079 0.000 2.072 231 L HA -0.048 4.293 4.340 0.003 0.000 0.205 231 L C 2.875 179.725 176.870 -0.032 0.000 1.079 231 L CA 0.952 55.753 54.840 -0.065 0.000 0.752 231 L CB -0.950 41.060 42.059 -0.082 0.000 0.906 231 L HN 0.496 nan 8.230 nan 0.000 0.436 232 G N 0.448 109.238 108.800 -0.017 0.000 2.418 232 G HA2 -0.206 3.756 3.960 0.003 0.000 0.217 232 G HA3 -0.206 3.756 3.960 0.003 0.000 0.217 232 G C 1.641 176.557 174.900 0.027 0.000 1.158 232 G CA 0.577 45.683 45.100 0.011 0.000 0.771 232 G HN 0.211 nan 8.290 nan 0.000 0.545 233 L N 0.170 121.407 121.223 0.024 0.000 2.093 233 L HA -0.057 4.284 4.340 0.003 0.000 0.208 233 L C 2.983 179.880 176.870 0.044 0.000 1.085 233 L CA 0.281 55.142 54.840 0.035 0.000 0.755 233 L CB -0.471 41.610 42.059 0.036 0.000 0.904 233 L HN 0.081 nan 8.230 nan 0.000 0.435 234 V N 0.307 120.243 119.914 0.037 0.000 2.295 234 V HA -0.309 3.813 4.120 0.003 0.000 0.246 234 V C 2.762 178.914 176.094 0.097 0.000 1.049 234 V CA 1.903 64.231 62.300 0.047 0.000 1.024 234 V CB -0.872 30.953 31.823 0.002 0.000 0.648 234 V HN 0.495 nan 8.190 nan 0.000 0.447 235 A N -0.333 122.532 122.820 0.075 0.000 2.019 235 A HA -0.024 4.298 4.320 0.003 0.000 0.219 235 A C 2.177 179.899 177.584 0.229 0.000 1.164 235 A CA 1.838 53.958 52.037 0.137 0.000 0.644 235 A CB -0.481 18.557 19.000 0.063 0.000 0.805 235 A HN 0.610 nan 8.150 nan 0.000 0.449 236 A N -2.128 120.768 122.820 0.127 0.000 2.275 236 A HA 0.447 4.769 4.320 0.003 0.000 0.212 236 A C 1.562 179.161 177.584 0.026 0.000 1.201 236 A CA 1.081 53.169 52.037 0.085 0.000 0.843 236 A CB -0.565 18.468 19.000 0.055 0.000 0.873 236 A HN 1.827 nan 8.150 nan 0.000 0.492 237 G N -0.789 108.020 108.800 0.014 0.000 2.131 237 G HA2 -0.155 3.807 3.960 0.003 0.000 0.201 237 G HA3 -0.155 3.807 3.960 0.003 0.000 0.201 237 G C 0.407 175.296 174.900 -0.018 0.000 1.000 237 G CA 0.349 45.406 45.100 -0.071 0.000 0.680 237 G HN 0.340 nan 8.290 nan 0.000 0.514 238 E N -0.280 119.931 120.200 0.019 0.000 2.400 238 E HA 0.371 4.723 4.350 0.003 0.000 0.195 238 E C 1.540 178.163 176.600 0.038 0.000 1.012 238 E CA 1.325 57.740 56.400 0.025 0.000 0.875 238 E CB 0.824 30.543 29.700 0.031 0.000 0.859 238 E HN 1.279 nan 8.360 nan 0.000 0.498 239 G N 1.061 109.894 108.800 0.056 0.000 2.491 239 G HA2 0.148 4.110 3.960 0.003 0.000 0.183 239 G HA3 0.148 4.110 3.960 0.003 0.000 0.183 239 G C -1.209 173.736 174.900 0.074 0.000 1.221 239 G CA -0.268 44.876 45.100 0.073 0.000 0.996 239 G HN 0.122 nan 8.290 nan 0.000 0.474 240 I N -2.289 118.315 120.570 0.056 0.000 3.108 240 I HA 0.931 5.103 4.170 0.003 0.000 0.312 240 I C -0.558 175.599 176.117 0.067 0.000 1.095 240 I CA -0.977 60.338 61.300 0.024 0.000 1.000 240 I CB 2.206 40.182 38.000 -0.040 0.000 1.229 240 I HN 0.842 nan 8.210 nan 0.000 0.454 241 S N 2.278 118.026 115.700 0.081 0.000 2.556 241 S HA 0.734 5.206 4.470 0.003 0.000 0.271 241 S C -1.316 173.402 174.600 0.197 0.000 1.135 241 S CA -0.541 57.762 58.200 0.171 0.000 0.858 241 S CB 1.653 64.986 63.200 0.221 0.000 1.114 241 S HN 0.545 nan 8.310 nan 0.000 0.468 242 L N 3.489 124.864 121.223 0.253 0.000 2.295 242 L HA 0.752 5.094 4.340 0.003 0.000 0.285 242 L C -0.257 176.878 176.870 0.441 0.000 1.035 242 L CA -0.376 54.615 54.840 0.252 0.000 0.806 242 L CB 1.655 43.801 42.059 0.145 0.000 1.214 242 L HN 0.531 nan 8.230 nan 0.000 0.426 243 V N 1.146 121.297 119.914 0.396 0.000 3.078 243 V HA 0.775 4.897 4.120 0.003 0.000 0.311 243 V C -2.789 173.451 176.094 0.244 0.000 1.138 243 V CA -2.584 59.948 62.300 0.387 0.000 1.007 243 V CB 1.979 33.972 31.823 0.284 0.000 1.045 243 V HN 0.469 nan 8.190 nan 0.000 0.432 244 P HA 0.336 nan 4.420 nan 0.000 0.272 244 P C 0.792 178.069 177.300 -0.039 0.000 1.223 244 P CA 0.481 63.592 63.100 0.017 0.000 0.784 244 P CB 1.084 32.731 31.700 -0.088 0.000 0.923 245 A N 2.623 125.415 122.820 -0.046 0.000 1.917 245 A HA -0.240 4.081 4.320 0.003 0.000 0.219 245 A C 2.120 179.606 177.584 -0.163 0.000 1.182 245 A CA 2.640 54.615 52.037 -0.104 0.000 0.633 245 A CB -1.962 16.993 19.000 -0.074 0.000 0.819 245 A HN 0.636 nan 8.150 nan 0.000 0.448 246 S N -1.224 114.414 115.700 -0.104 0.000 2.465 246 S HA -0.128 4.344 4.470 0.003 0.000 0.241 246 S C 1.509 176.018 174.600 -0.152 0.000 1.000 246 S CA 1.704 59.856 58.200 -0.079 0.000 0.964 246 S CB -1.165 62.043 63.200 0.013 0.000 0.763 246 S HN 0.489 nan 8.310 nan 0.000 0.512 247 T N 2.239 116.637 114.554 -0.259 0.000 3.098 247 T HA -0.004 4.348 4.350 0.003 0.000 0.266 247 T C 1.499 175.880 174.700 -0.532 0.000 1.145 247 T CA 0.849 62.658 62.100 -0.485 0.000 1.092 247 T CB -0.351 68.295 68.868 -0.369 0.000 0.908 247 T HN 0.592 nan 8.240 nan 0.000 0.526 248 Q N 0.393 119.839 119.800 -0.590 0.000 2.437 248 Q HA 0.011 4.353 4.340 0.003 0.000 0.210 248 Q C 2.330 178.147 176.000 -0.305 0.000 0.972 248 Q CA 0.442 55.822 55.803 -0.705 0.000 0.903 248 Q CB -0.068 28.282 28.738 -0.647 0.000 0.967 248 Q HN 0.387 nan 8.270 nan 0.000 0.486 249 S N 0.653 116.226 115.700 -0.211 0.000 2.420 249 S HA -0.106 4.366 4.470 0.003 0.000 0.237 249 S C 0.799 175.364 174.600 -0.057 0.000 1.023 249 S CA 0.771 58.929 58.200 -0.070 0.000 0.991 249 S CB -0.051 63.197 63.200 0.079 0.000 0.792 249 S HN 0.310 nan 8.310 nan 0.000 0.488 250 I N 2.273 122.757 120.570 -0.143 0.000 2.304 250 I HA 0.231 4.403 4.170 0.003 0.000 0.291 250 I C -0.308 175.848 176.117 0.065 0.000 1.018 250 I CA -0.387 60.882 61.300 -0.050 0.000 1.260 250 I CB 0.845 38.770 38.000 -0.124 0.000 1.390 250 I HN 0.032 nan 8.210 nan 0.000 0.475 251 Q N 7.522 127.363 119.800 0.069 0.000 2.333 251 Q HA 0.669 5.011 4.340 0.003 0.000 0.267 251 Q C -0.990 175.051 176.000 0.068 0.000 1.012 251 Q CA -0.598 55.266 55.803 0.101 0.000 0.824 251 Q CB 3.266 32.049 28.738 0.075 0.000 1.290 251 Q HN 0.600 nan 8.270 nan 0.000 0.449 252 L N 1.622 122.873 121.223 0.046 0.000 2.388 252 L HA 0.496 4.838 4.340 0.003 0.000 0.264 252 L C -0.198 176.701 176.870 0.048 0.000 0.998 252 L CA -1.167 53.703 54.840 0.051 0.000 0.817 252 L CB 1.632 43.705 42.059 0.024 0.000 1.338 252 L HN 0.501 nan 8.230 nan 0.000 0.414 253 F N 3.173 123.102 119.950 -0.036 0.000 2.608 253 F HA -0.010 4.519 4.527 0.003 0.000 0.380 253 F C 1.224 176.965 175.800 -0.099 0.000 1.083 253 F CA 0.606 58.577 58.000 -0.049 0.000 1.266 253 F CB 0.094 39.079 39.000 -0.025 0.000 1.076 253 F HN 0.654 nan 8.300 nan 0.000 0.574 254 N N 2.527 120.709 118.700 -0.863 0.000 2.753 254 N HA -0.269 4.473 4.740 0.003 0.000 0.251 254 N C -0.777 174.381 175.510 -0.587 0.000 1.097 254 N CA 1.134 53.702 53.050 -0.803 0.000 0.786 254 N CB -1.445 36.531 38.487 -0.851 0.000 1.137 254 N HN 0.525 nan 8.380 nan 0.000 0.566 255 L N 0.063 121.066 121.223 -0.365 0.000 2.289 255 L HA 0.653 4.995 4.340 0.003 0.000 0.285 255 L C 0.171 176.836 176.870 -0.342 0.000 1.049 255 L CA -0.180 54.463 54.840 -0.329 0.000 0.804 255 L CB 1.770 43.670 42.059 -0.264 0.000 1.195 255 L HN 0.055 nan 8.230 nan 0.000 0.428 256 S N 3.440 118.912 115.700 -0.379 0.000 2.548 256 S HA 0.662 5.134 4.470 0.003 0.000 0.286 256 S C -1.487 172.891 174.600 -0.370 0.000 1.098 256 S CA -0.417 57.615 58.200 -0.281 0.000 0.930 256 S CB 0.722 63.820 63.200 -0.170 0.000 1.070 256 S HN 0.433 nan 8.310 nan 0.000 0.480 257 Y N 1.887 122.150 120.300 -0.062 0.000 2.341 257 Y HA 0.592 5.144 4.550 0.003 0.000 0.337 257 Y C -0.059 175.813 175.900 -0.046 0.000 1.014 257 Y CA -0.763 57.307 58.100 -0.050 0.000 1.111 257 Y CB 1.660 40.091 38.460 -0.048 0.000 1.194 257 Y HN 0.347 nan 8.280 nan 0.000 0.462 258 V N 5.771 125.739 119.914 0.090 0.000 2.495 258 V HA 0.435 4.557 4.120 0.003 0.000 0.298 258 V C -2.209 173.901 176.094 0.028 0.000 1.031 258 V CA -2.296 60.023 62.300 0.033 0.000 0.871 258 V CB 1.695 33.512 31.823 -0.010 0.000 0.988 258 V HN 0.575 nan 8.190 nan 0.000 0.432 259 P HA 0.339 nan 4.420 nan 0.000 0.274 259 P C -1.019 176.249 177.300 -0.054 0.000 1.237 259 P CA -0.349 62.740 63.100 -0.019 0.000 0.793 259 P CB 1.256 32.940 31.700 -0.026 0.000 0.977 260 L N 1.901 123.078 121.223 -0.077 0.000 2.307 260 L HA 0.315 4.657 4.340 0.003 0.000 0.284 260 L C 1.671 178.433 176.870 -0.179 0.000 1.023 260 L CA -0.606 54.154 54.840 -0.134 0.000 0.810 260 L CB 1.312 43.292 42.059 -0.132 0.000 1.231 260 L HN 0.277 nan 8.230 nan 0.000 0.423 261 L N 0.931 121.966 121.223 -0.312 0.000 2.446 261 L HA 0.057 4.399 4.340 0.003 0.000 0.219 261 L C -0.032 176.680 176.870 -0.264 0.000 1.116 261 L CA 0.173 54.801 54.840 -0.353 0.000 0.844 261 L CB -0.111 41.593 42.059 -0.592 0.000 0.970 261 L HN 0.677 nan 8.230 nan 0.000 0.457 262 D N 1.032 121.291 120.400 -0.236 0.000 2.417 262 D HA 0.015 4.657 4.640 0.003 0.000 0.250 262 D C -1.561 174.723 176.300 -0.027 0.000 1.166 262 D CA -0.984 52.974 54.000 -0.071 0.000 0.881 262 D CB 0.643 41.367 40.800 -0.126 0.000 1.164 262 D HN -0.082 nan 8.370 nan 0.000 0.467 263 P HA -0.151 nan 4.420 nan 0.000 0.216 263 P C 0.238 177.559 177.300 0.035 0.000 1.150 263 P CA 1.033 64.146 63.100 0.023 0.000 0.843 263 P CB 0.244 31.966 31.700 0.037 0.000 0.787 264 D N -1.321 119.136 120.400 0.095 0.000 2.358 264 D HA 0.163 4.804 4.640 0.003 0.000 0.224 264 D C 0.442 176.802 176.300 0.101 0.000 1.123 264 D CA 0.038 54.105 54.000 0.112 0.000 0.833 264 D CB -0.270 40.606 40.800 0.126 0.000 0.946 264 D HN 0.045 nan 8.370 nan 0.000 0.505 265 A N 1.537 124.352 122.820 -0.008 0.000 3.063 265 A HA 0.394 4.715 4.320 0.003 0.000 0.263 265 A C 0.565 178.134 177.584 -0.024 0.000 1.736 265 A CA -0.249 51.728 52.037 -0.099 0.000 1.408 265 A CB -1.302 17.583 19.000 -0.192 0.000 1.108 265 A HN 0.346 nan 8.150 nan 0.000 0.621 266 I N -2.819 117.779 120.570 0.047 0.000 3.002 266 I HA 0.787 4.958 4.170 0.003 0.000 0.310 266 I C -0.162 176.095 176.117 0.234 0.000 1.087 266 I CA -0.815 60.536 61.300 0.086 0.000 1.017 266 I CB 2.562 40.589 38.000 0.045 0.000 1.226 266 I HN 0.002 nan 8.210 nan 0.000 0.443 267 T N 3.265 117.910 114.554 0.152 0.000 3.141 267 T HA 0.518 4.870 4.350 0.003 0.000 0.377 267 T C -2.663 171.995 174.700 -0.070 0.000 1.258 267 T CA -1.577 60.567 62.100 0.074 0.000 1.263 267 T CB 0.439 69.413 68.868 0.178 0.000 1.066 267 T HN 0.451 nan 8.240 nan 0.000 0.546 268 P HA 0.279 nan 4.420 nan 0.000 0.268 268 P C -0.591 176.504 177.300 -0.341 0.000 1.208 268 P CA -0.116 62.822 63.100 -0.270 0.000 0.777 268 P CB 0.535 32.023 31.700 -0.353 0.000 0.875 269 I N 2.318 122.655 120.570 -0.387 0.000 2.406 269 I HA 0.359 4.531 4.170 0.003 0.000 0.290 269 I C -0.500 175.434 176.117 -0.304 0.000 0.999 269 I CA -0.696 60.486 61.300 -0.198 0.000 1.124 269 I CB 1.127 39.125 38.000 -0.003 0.000 1.289 269 I HN 0.294 nan 8.210 nan 0.000 0.441 270 Y N 5.588 125.975 120.300 0.145 0.000 2.524 270 Y HA 0.588 5.139 4.550 0.003 0.000 0.344 270 Y C -0.216 175.740 175.900 0.094 0.000 1.012 270 Y CA -0.885 57.291 58.100 0.127 0.000 1.068 270 Y CB 2.145 40.696 38.460 0.152 0.000 1.249 270 Y HN 0.394 nan 8.280 nan 0.000 0.468 271 I N 2.193 122.861 120.570 0.164 0.000 2.354 271 I HA 0.776 4.948 4.170 0.003 0.000 0.292 271 I C -0.890 175.226 176.117 -0.001 0.000 0.989 271 I CA -0.572 60.662 61.300 -0.111 0.000 1.188 271 I CB 0.704 38.576 38.000 -0.213 0.000 1.342 271 I HN 0.765 nan 8.210 nan 0.000 0.457 272 A N 7.753 130.533 122.820 -0.068 0.000 2.318 272 A HA 0.752 5.073 4.320 0.003 0.000 0.324 272 A C -0.764 176.801 177.584 -0.031 0.000 1.170 272 A CA -0.417 51.622 52.037 0.004 0.000 0.810 272 A CB 1.277 20.276 19.000 -0.001 0.000 1.198 272 A HN 0.730 nan 8.150 nan 0.000 0.484 273 V N 0.200 120.126 119.914 0.019 0.000 3.158 273 V HA 0.675 4.797 4.120 0.003 0.000 0.311 273 V C -0.117 175.990 176.094 0.023 0.000 1.181 273 V CA -1.471 60.836 62.300 0.012 0.000 1.054 273 V CB 1.315 33.161 31.823 0.039 0.000 1.085 273 V HN 0.917 nan 8.190 nan 0.000 0.446 274 R N 1.413 121.922 120.500 0.015 0.000 2.623 274 R HA 0.119 4.461 4.340 0.003 0.000 0.271 274 R C 1.321 177.638 176.300 0.029 0.000 1.043 274 R CA 0.473 56.583 56.100 0.016 0.000 1.083 274 R CB 0.051 30.357 30.300 0.009 0.000 0.974 274 R HN 0.933 nan 8.270 nan 0.000 0.436 275 N N 2.555 121.271 118.700 0.026 0.000 2.069 275 N HA -0.212 4.530 4.740 0.003 0.000 0.196 275 N C 0.655 176.183 175.510 0.030 0.000 1.024 275 N CA 1.961 55.028 53.050 0.028 0.000 0.869 275 N CB 0.153 38.652 38.487 0.020 0.000 1.035 275 N HN 0.482 nan 8.380 nan 0.000 0.434 276 M N 0.540 120.154 119.600 0.024 0.000 2.551 276 M HA 0.179 4.661 4.480 0.003 0.000 0.252 276 M C -0.130 176.187 176.300 0.027 0.000 1.219 276 M CA -0.136 55.177 55.300 0.023 0.000 0.978 276 M CB -0.498 32.111 32.600 0.015 0.000 1.533 276 M HN 0.109 nan 8.290 nan 0.000 0.474 277 E N 2.902 123.123 120.200 0.036 0.000 2.366 277 E HA -0.001 4.351 4.350 0.003 0.000 0.266 277 E C 0.250 176.877 176.600 0.045 0.000 1.015 277 E CA 0.620 57.041 56.400 0.035 0.000 0.906 277 E CB 0.485 30.204 29.700 0.032 0.000 0.979 277 E HN 0.502 nan 8.360 nan 0.000 0.443 278 E N 1.934 122.154 120.200 0.034 0.000 2.862 278 E HA 0.125 4.477 4.350 0.003 0.000 0.204 278 E C -0.362 176.254 176.600 0.027 0.000 0.966 278 E CA -0.353 56.067 56.400 0.034 0.000 1.257 278 E CB 0.446 30.158 29.700 0.020 0.000 1.053 278 E HN 0.260 nan 8.360 nan 0.000 0.487 279 S N 0.985 116.706 115.700 0.036 0.000 2.537 279 S HA 0.004 4.476 4.470 0.003 0.000 0.286 279 S C 1.218 175.854 174.600 0.060 0.000 1.299 279 S CA 0.180 58.418 58.200 0.063 0.000 1.067 279 S CB 0.824 64.088 63.200 0.107 0.000 0.864 279 S HN 0.260 nan 8.310 nan 0.000 0.494 280 T N 5.422 119.986 114.554 0.017 0.000 2.778 280 T HA -0.162 4.190 4.350 0.003 0.000 0.269 280 T C 1.008 175.705 174.700 -0.005 0.000 1.050 280 T CA 1.963 64.054 62.100 -0.015 0.000 1.137 280 T CB -0.532 68.252 68.868 -0.140 0.000 0.860 280 T HN 0.793 nan 8.240 nan 0.000 0.468 281 Y N 0.522 120.834 120.300 0.019 0.000 2.274 281 Y HA -0.027 4.520 4.550 -0.005 0.000 0.290 281 Y C 2.240 178.191 175.900 0.085 0.000 1.145 281 Y CA 0.376 58.480 58.100 0.006 0.000 1.203 281 Y CB -0.253 38.171 38.460 -0.061 0.000 0.984 281 Y HN 0.209 nan 8.280 nan 0.000 0.533 282 I N -1.720 118.908 120.570 0.096 0.000 2.480 282 I HA -0.237 3.935 4.170 0.003 0.000 0.251 282 I C 2.150 178.012 176.117 -0.424 0.000 1.124 282 I CA 0.951 62.141 61.300 -0.184 0.000 1.444 282 I CB -1.489 36.371 38.000 -0.233 0.000 1.098 282 I HN 0.225 nan 8.210 nan 0.000 0.428 283 Y N 1.688 121.815 120.300 -0.289 0.000 2.165 283 Y HA -0.287 4.264 4.550 0.001 0.000 0.286 283 Y C 2.960 178.865 175.900 0.008 0.000 1.155 283 Y CA 2.080 60.102 58.100 -0.130 0.000 1.164 283 Y CB -0.335 38.133 38.460 0.014 0.000 0.978 283 Y HN 0.096 nan 8.280 nan 0.000 0.513 284 S N -0.192 115.538 115.700 0.050 0.000 2.382 284 S HA -0.195 4.277 4.470 0.003 0.000 0.228 284 S C 2.039 176.700 174.600 0.102 0.000 1.027 284 S CA 1.405 59.675 58.200 0.116 0.000 0.991 284 S CB -0.782 62.701 63.200 0.472 0.000 0.823 284 S HN 0.515 nan 8.310 nan 0.000 0.469 285 L N 0.739 121.953 121.223 -0.014 0.000 2.046 285 L HA -0.000 4.341 4.340 0.003 0.000 0.208 285 L C 1.975 178.783 176.870 -0.104 0.000 1.077 285 L CA 1.860 56.517 54.840 -0.306 0.000 0.747 285 L CB -1.040 40.685 42.059 -0.557 0.000 0.896 285 L HN 0.333 nan 8.230 nan 0.000 0.432 286 Y N 0.375 120.579 120.300 -0.160 0.000 2.128 286 Y HA -0.206 4.348 4.550 0.005 0.000 0.284 286 Y C 2.688 178.441 175.900 -0.244 0.000 1.154 286 Y CA 1.366 59.353 58.100 -0.188 0.000 1.149 286 Y CB -0.800 37.543 38.460 -0.194 0.000 0.976 286 Y HN 0.286 nan 8.280 nan 0.000 0.505 287 E N -0.759 119.348 120.200 -0.155 0.000 2.106 287 E HA -0.110 4.242 4.350 0.003 0.000 0.192 287 E C 2.190 178.717 176.600 -0.122 0.000 0.984 287 E CA 1.418 57.694 56.400 -0.208 0.000 0.806 287 E CB -0.631 28.870 29.700 -0.332 0.000 0.750 287 E HN 0.423 nan 8.360 nan 0.000 0.458 288 T N 1.870 116.386 114.554 -0.062 0.000 2.746 288 T HA -0.099 4.253 4.350 0.003 0.000 0.267 288 T C 2.142 176.801 174.700 -0.067 0.000 1.039 288 T CA 0.971 63.058 62.100 -0.021 0.000 1.142 288 T CB -0.230 68.682 68.868 0.074 0.000 0.866 288 T HN 0.109 nan 8.240 nan 0.000 0.444 289 I N 0.581 121.091 120.570 -0.100 0.000 2.127 289 I HA -0.224 3.948 4.170 0.003 0.000 0.241 289 I C 2.836 178.767 176.117 -0.310 0.000 1.075 289 I CA 1.450 62.620 61.300 -0.216 0.000 1.334 289 I CB -0.351 37.494 38.000 -0.258 0.000 1.040 289 I HN 0.090 nan 8.210 nan 0.000 0.405 290 R N 0.399 120.748 120.500 -0.252 0.000 2.105 290 R HA -0.238 4.104 4.340 0.003 0.000 0.239 290 R C 2.372 178.583 176.300 -0.148 0.000 1.135 290 R CA 1.625 57.615 56.100 -0.183 0.000 0.967 290 R CB -0.185 30.029 30.300 -0.143 0.000 0.861 290 R HN 0.391 nan 8.270 nan 0.000 0.442 291 Q N -0.223 119.458 119.800 -0.200 0.000 2.050 291 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 291 Q C 1.887 177.566 176.000 -0.535 0.000 0.980 291 Q CA 1.364 56.942 55.803 -0.375 0.000 0.840 291 Q CB 0.086 28.661 28.738 -0.272 0.000 0.898 291 Q HN 0.291 nan 8.270 nan 0.000 0.424 292 I N -0.128 120.329 120.570 -0.189 0.000 2.179 292 I HA -0.266 3.906 4.170 0.003 0.000 0.242 292 I C 2.057 178.242 176.117 0.113 0.000 1.088 292 I CA 1.445 62.754 61.300 0.015 0.000 1.357 292 I CB -1.229 36.857 38.000 0.144 0.000 1.051 292 I HN 0.293 nan 8.210 nan 0.000 0.409 293 Y N 1.332 121.599 120.300 -0.056 0.000 2.165 293 Y HA -0.190 4.364 4.550 0.005 0.000 0.286 293 Y C 2.719 178.574 175.900 -0.075 0.000 1.155 293 Y CA 1.000 59.121 58.100 0.036 0.000 1.164 293 Y CB -1.238 37.302 38.460 0.133 0.000 0.978 293 Y HN 0.149 nan 8.280 nan 0.000 0.513 294 A N -0.729 122.099 122.820 0.014 0.000 1.877 294 A HA -0.224 4.098 4.320 0.003 0.000 0.216 294 A C 2.097 179.658 177.584 -0.039 0.000 1.186 294 A CA 1.616 53.615 52.037 -0.063 0.000 0.620 294 A CB -1.445 17.464 19.000 -0.151 0.000 0.822 294 A HN 0.599 nan 8.150 nan 0.000 0.443 295 Y N -0.271 120.009 120.300 -0.033 0.000 2.274 295 Y HA -0.145 4.407 4.550 0.004 0.000 0.290 295 Y C 2.354 178.156 175.900 -0.163 0.000 1.145 295 Y CA 0.768 58.823 58.100 -0.076 0.000 1.203 295 Y CB 0.067 38.493 38.460 -0.055 0.000 0.984 295 Y HN 0.280 nan 8.280 nan 0.000 0.533 296 E N -0.327 119.790 120.200 -0.139 0.000 2.478 296 E HA 0.046 4.398 4.350 0.003 0.000 0.194 296 E C 1.435 177.685 176.600 -0.584 0.000 1.045 296 E CA 0.746 56.855 56.400 -0.485 0.000 0.868 296 E CB 0.120 29.259 29.700 -0.934 0.000 0.885 296 E HN 0.518 nan 8.360 nan 0.000 0.505 297 G N 1.746 110.366 108.800 -0.301 0.000 2.256 297 G HA2 -0.248 3.713 3.960 0.003 0.000 0.272 297 G HA3 -0.248 3.713 3.960 0.003 0.000 0.272 297 G C -0.185 174.689 174.900 -0.042 0.000 1.076 297 G CA -0.001 45.010 45.100 -0.148 0.000 0.882 297 G HN 0.058 nan 8.290 nan 0.000 0.497 298 F N -0.619 119.304 119.950 -0.045 0.000 2.457 298 F HA 0.701 5.229 4.527 0.002 0.000 0.330 298 F C 1.696 177.497 175.800 0.002 0.000 1.069 298 F CA -0.405 57.544 58.000 -0.084 0.000 1.009 298 F CB 1.088 39.920 39.000 -0.281 0.000 1.276 298 F HN 0.022 nan 8.300 nan 0.000 0.492 299 T N -1.467 113.215 114.554 0.214 0.000 3.031 299 T HA 0.123 4.475 4.350 0.003 0.000 0.236 299 T C 0.240 175.055 174.700 0.191 0.000 1.005 299 T CA 0.449 62.635 62.100 0.142 0.000 1.230 299 T CB -0.137 68.771 68.868 0.066 0.000 0.913 299 T HN 0.519 nan 8.240 nan 0.000 0.419 300 E N 0.000 120.306 120.200 0.176 0.000 2.725 300 E HA 0.000 4.352 4.350 0.003 0.000 0.291 300 E CA 0.000 56.415 56.400 0.025 0.000 0.976 300 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 300 E HN 0.000 nan 8.360 nan 0.000 0.440