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 3ldv_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDPKVIVALD YDNLADALAF VDKIDPSTCR LKVGKEMFTL FGPDFVRELH DATA SEQUENCE KRGFSVFLDL KFHDIPNTCS KAVKAAAELG VWMVNVHASG GERMMAASRE DATA SEQUENCE ILEPYGKERP LLIGVTVLTS MESADLQGIG ILSAPQDHVL RLATLTKNAG DATA SEQUENCE LDGVVCSAQE ASLLKQHLGR EFKLVTPGIR PAXXXXXXQR RIMTPAQAIA DATA SEQUENCE SGSDYLVIGR PITQAAHPEV VLEEINSSLV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.508 175.510 -0.003 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 2 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 3 D N 0.297 120.704 120.400 0.011 0.000 2.405 3 D HA 0.512 5.152 4.640 0.000 0.000 0.264 3 D C -2.801 173.529 176.300 0.050 0.000 1.240 3 D CA -1.221 52.807 54.000 0.048 0.000 0.893 3 D CB 0.782 41.633 40.800 0.085 0.000 1.198 3 D HN 0.226 nan 8.370 nan 0.000 0.514 4 P HA 0.095 nan 4.420 nan 0.000 0.264 4 P C 0.505 177.879 177.300 0.124 0.000 1.193 4 P CA -0.259 62.858 63.100 0.028 0.000 0.763 4 P CB 0.915 32.602 31.700 -0.023 0.000 0.810 5 K N 1.196 121.662 120.400 0.111 0.000 2.361 5 K HA 0.107 4.428 4.320 0.000 0.000 0.196 5 K C 0.344 177.078 176.600 0.223 0.000 1.039 5 K CA 0.426 56.808 56.287 0.158 0.000 1.001 5 K CB 0.154 32.656 32.500 0.003 0.000 0.795 5 K HN 0.246 nan 8.250 nan 0.000 0.495 6 V N 3.172 123.174 119.914 0.146 0.000 2.432 6 V HA 0.250 4.370 4.120 0.000 0.000 0.275 6 V C 0.265 176.443 176.094 0.141 0.000 1.043 6 V CA -0.453 61.931 62.300 0.140 0.000 0.925 6 V CB 0.961 32.849 31.823 0.108 0.000 0.985 6 V HN 0.033 nan 8.190 nan 0.000 0.466 7 I N 5.509 126.179 120.570 0.168 0.000 2.354 7 I HA 0.337 4.507 4.170 0.000 0.000 0.286 7 I C -0.279 175.933 176.117 0.160 0.000 1.007 7 I CA -0.653 60.751 61.300 0.172 0.000 1.167 7 I CB 1.711 39.866 38.000 0.259 0.000 1.320 7 I HN 0.281 nan 8.210 nan 0.000 0.458 8 V N 5.841 125.843 119.914 0.146 0.000 2.461 8 V HA 0.356 4.476 4.120 0.000 0.000 0.275 8 V C 0.818 176.970 176.094 0.096 0.000 1.047 8 V CA -0.591 61.789 62.300 0.134 0.000 0.955 8 V CB 1.210 33.157 31.823 0.207 0.000 0.988 8 V HN 0.829 nan 8.190 nan 0.000 0.471 9 A N 6.846 129.690 122.820 0.041 0.000 2.404 9 A HA 0.593 4.913 4.320 0.000 0.000 0.273 9 A C -0.234 177.328 177.584 -0.038 0.000 1.144 9 A CA -0.239 51.796 52.037 -0.003 0.000 0.806 9 A CB -0.162 18.815 19.000 -0.037 0.000 1.080 9 A HN 0.835 nan 8.150 nan 0.000 0.509 10 L N 3.504 124.747 121.223 0.033 0.000 2.283 10 L HA 0.341 4.681 4.340 0.000 0.000 0.281 10 L C -0.717 176.187 176.870 0.056 0.000 1.033 10 L CA -0.362 54.552 54.840 0.123 0.000 0.848 10 L CB 1.022 43.270 42.059 0.316 0.000 1.226 10 L HN 0.585 nan 8.230 nan 0.000 0.429 11 D N 2.854 123.157 120.400 -0.161 0.000 2.943 11 D HA 0.215 4.856 4.640 0.000 0.000 0.347 11 D C -0.680 175.474 176.300 -0.243 0.000 1.305 11 D CA -0.075 53.828 54.000 -0.161 0.000 0.870 11 D CB 0.380 41.066 40.800 -0.191 0.000 1.081 11 D HN 0.191 nan 8.370 nan 0.000 0.492 12 Y N 0.896 121.179 120.300 -0.028 0.000 2.334 12 Y HA 0.154 4.704 4.550 0.000 0.000 0.328 12 Y C 1.531 177.461 175.900 0.050 0.000 1.130 12 Y CA -0.896 57.191 58.100 -0.022 0.000 1.163 12 Y CB 1.269 39.694 38.460 -0.057 0.000 1.207 12 Y HN -0.085 nan 8.280 nan 0.000 0.471 13 D N -0.302 120.215 120.400 0.194 0.000 2.328 13 D HA -0.021 4.619 4.640 0.000 0.000 0.221 13 D C -0.804 175.672 176.300 0.294 0.000 1.072 13 D CA -0.069 54.037 54.000 0.176 0.000 0.850 13 D CB -0.536 40.303 40.800 0.064 0.000 0.922 13 D HN 0.698 nan 8.370 nan 0.000 0.516 14 N N -0.289 118.555 118.700 0.239 0.000 2.310 14 N HA 0.208 4.948 4.740 0.000 0.000 0.292 14 N C 0.139 175.484 175.510 -0.275 0.000 1.049 14 N CA -0.834 52.262 53.050 0.076 0.000 0.849 14 N CB 2.148 40.656 38.487 0.034 0.000 1.532 14 N HN -0.164 nan 8.380 nan 0.000 0.479 15 L N 2.866 123.678 121.223 -0.685 0.000 2.017 15 L HA -0.049 4.292 4.340 0.000 0.000 0.208 15 L C 2.473 179.064 176.870 -0.464 0.000 1.073 15 L CA 2.089 56.374 54.840 -0.924 0.000 0.745 15 L CB -0.775 40.640 42.059 -1.075 0.000 0.894 15 L HN 0.885 nan 8.230 nan 0.000 0.432 16 A N -0.761 121.879 122.820 -0.299 0.000 1.908 16 A HA -0.251 4.069 4.320 0.000 0.000 0.218 16 A C 1.987 179.452 177.584 -0.198 0.000 1.181 16 A CA 2.031 53.953 52.037 -0.192 0.000 0.627 16 A CB -0.900 18.025 19.000 -0.125 0.000 0.818 16 A HN 0.541 nan 8.150 nan 0.000 0.445 17 D N 0.066 120.336 120.400 -0.217 0.000 2.117 17 D HA -0.062 4.578 4.640 0.000 0.000 0.197 17 D C 2.234 178.198 176.300 -0.560 0.000 0.987 17 D CA 1.576 55.422 54.000 -0.257 0.000 0.829 17 D CB -0.524 40.199 40.800 -0.128 0.000 0.961 17 D HN 0.440 nan 8.370 nan 0.000 0.460 18 A N 0.698 123.072 122.820 -0.744 0.000 1.877 18 A HA -0.115 4.206 4.320 0.000 0.000 0.216 18 A C 2.387 179.803 177.584 -0.280 0.000 1.186 18 A CA 0.943 52.467 52.037 -0.856 0.000 0.620 18 A CB -0.788 17.922 19.000 -0.483 0.000 0.822 18 A HN 0.211 nan 8.150 nan 0.000 0.443 19 L N -0.882 120.239 121.223 -0.171 0.000 2.141 19 L HA -0.145 4.195 4.340 0.000 0.000 0.209 19 L C 3.022 179.850 176.870 -0.071 0.000 1.094 19 L CA 0.844 55.649 54.840 -0.059 0.000 0.763 19 L CB -0.527 41.508 42.059 -0.040 0.000 0.908 19 L HN 0.441 nan 8.230 nan 0.000 0.437 20 A N -0.037 122.726 122.820 -0.094 0.000 1.972 20 A HA -0.250 4.070 4.320 0.000 0.000 0.219 20 A C 2.143 179.709 177.584 -0.031 0.000 1.169 20 A CA 1.378 53.380 52.037 -0.058 0.000 0.635 20 A CB -0.665 18.304 19.000 -0.052 0.000 0.810 20 A HN 0.431 nan 8.150 nan 0.000 0.446 21 F N 0.580 120.430 119.950 -0.166 0.000 2.128 21 F HA -0.087 4.440 4.527 0.000 0.000 0.295 21 F C 2.082 177.846 175.800 -0.059 0.000 1.100 21 F CA 1.786 59.729 58.000 -0.096 0.000 1.260 21 F CB -0.323 38.621 39.000 -0.094 0.000 1.009 21 F HN -0.003 nan 8.300 nan 0.000 0.476 22 V N 0.743 120.515 119.914 -0.237 0.000 2.490 22 V HA -0.271 3.849 4.120 0.000 0.000 0.250 22 V C 1.835 177.810 176.094 -0.198 0.000 1.061 22 V CA 2.058 64.159 62.300 -0.331 0.000 1.064 22 V CB -0.825 30.866 31.823 -0.220 0.000 0.670 22 V HN 0.288 nan 8.190 nan 0.000 0.461 23 D N 0.177 120.500 120.400 -0.129 0.000 2.263 23 D HA -0.134 4.507 4.640 0.000 0.000 0.208 23 D C 2.124 178.371 176.300 -0.088 0.000 0.971 23 D CA 1.016 54.978 54.000 -0.064 0.000 0.867 23 D CB -0.117 40.654 40.800 -0.048 0.000 0.929 23 D HN 0.460 nan 8.370 nan 0.000 0.492 24 K N -0.034 120.251 120.400 -0.191 0.000 2.361 24 K HA 0.128 4.448 4.320 0.000 0.000 0.196 24 K C 1.117 177.628 176.600 -0.148 0.000 1.039 24 K CA 0.240 56.428 56.287 -0.165 0.000 1.001 24 K CB 0.521 32.899 32.500 -0.203 0.000 0.795 24 K HN 0.289 nan 8.250 nan 0.000 0.495 25 I N -2.350 118.117 120.570 -0.171 0.000 2.750 25 I HA 0.383 4.553 4.170 0.000 0.000 0.308 25 I C -0.829 175.347 176.117 0.098 0.000 1.016 25 I CA -1.140 60.131 61.300 -0.049 0.000 1.098 25 I CB 1.612 39.551 38.000 -0.102 0.000 1.279 25 I HN -0.260 nan 8.210 nan 0.000 0.454 26 D N 5.087 125.520 120.400 0.055 0.000 2.232 26 D HA 0.330 4.971 4.640 0.000 0.000 0.242 26 D C -1.830 174.396 176.300 -0.124 0.000 1.093 26 D CA -2.408 51.566 54.000 -0.044 0.000 0.845 26 D CB 2.180 42.950 40.800 -0.049 0.000 1.124 26 D HN 0.357 nan 8.370 nan 0.000 0.467 27 P HA -0.102 nan 4.420 nan 0.000 0.228 27 P C 0.919 178.023 177.300 -0.328 0.000 1.151 27 P CA 0.616 63.206 63.100 -0.850 0.000 0.770 27 P CB 0.140 31.079 31.700 -1.267 0.000 0.786 28 S N -1.274 114.302 115.700 -0.206 0.000 2.558 28 S HA -0.018 4.452 4.470 0.000 0.000 0.217 28 S C 1.636 176.196 174.600 -0.067 0.000 0.975 28 S CA 0.996 59.121 58.200 -0.125 0.000 0.912 28 S CB -1.345 61.794 63.200 -0.102 0.000 0.776 28 S HN 0.289 nan 8.310 nan 0.000 0.526 29 T N -1.284 113.250 114.554 -0.033 0.000 3.023 29 T HA 0.391 4.742 4.350 0.000 0.000 0.253 29 T C 0.696 175.421 174.700 0.043 0.000 1.038 29 T CA 0.218 62.323 62.100 0.009 0.000 0.962 29 T CB -0.672 68.211 68.868 0.024 0.000 1.018 29 T HN 0.845 nan 8.240 nan 0.000 0.521 30 C N -0.053 119.285 119.300 0.064 0.000 3.249 30 C HA 0.817 5.277 4.460 0.000 0.000 0.350 30 C C -1.226 173.822 174.990 0.098 0.000 1.431 30 C CA -1.574 57.499 59.018 0.092 0.000 1.209 30 C CB 1.251 29.079 27.740 0.146 0.000 1.546 30 C HN 0.500 nan 8.230 nan 0.000 0.450 31 R N 0.182 120.718 120.500 0.060 0.000 2.939 31 R HA 0.933 5.273 4.340 0.000 0.000 0.254 31 R C -1.350 175.010 176.300 0.100 0.000 1.123 31 R CA -0.739 55.373 56.100 0.019 0.000 1.020 31 R CB 1.339 31.490 30.300 -0.249 0.000 1.206 31 R HN 0.692 nan 8.270 nan 0.000 0.491 32 L N 0.605 121.890 121.223 0.103 0.000 2.370 32 L HA 0.548 4.888 4.340 0.000 0.000 0.266 32 L C -0.664 176.291 176.870 0.141 0.000 1.002 32 L CA -0.878 54.011 54.840 0.081 0.000 0.818 32 L CB 2.185 44.211 42.059 -0.056 0.000 1.325 32 L HN 0.418 nan 8.230 nan 0.000 0.418 33 K N 1.721 122.188 120.400 0.112 0.000 2.274 33 K HA 0.646 4.966 4.320 0.000 0.000 0.262 33 K C -1.555 175.050 176.600 0.010 0.000 0.961 33 K CA -0.526 55.785 56.287 0.041 0.000 0.833 33 K CB 1.902 34.392 32.500 -0.016 0.000 1.102 33 K HN 0.368 nan 8.250 nan 0.000 0.436 34 V N 3.780 123.681 119.914 -0.022 0.000 2.357 34 V HA 0.465 4.585 4.120 0.000 0.000 0.284 34 V C 0.590 176.656 176.094 -0.046 0.000 1.018 34 V CA -0.615 61.733 62.300 0.080 0.000 0.841 34 V CB 1.201 33.144 31.823 0.199 0.000 0.991 34 V HN 0.986 nan 8.190 nan 0.000 0.437 35 G N 3.209 111.994 108.800 -0.025 0.000 2.671 35 G HA2 0.411 4.371 3.960 0.000 0.000 0.275 35 G HA3 0.411 4.371 3.960 0.000 0.000 0.275 35 G C 0.501 175.399 174.900 -0.004 0.000 1.368 35 G CA -0.551 44.491 45.100 -0.097 0.000 1.044 35 G HN 0.617 nan 8.290 nan 0.000 0.543 36 K N -0.642 119.735 120.400 -0.038 0.000 2.147 36 K HA -0.077 4.243 4.320 0.000 0.000 0.205 36 K C 2.175 178.797 176.600 0.038 0.000 1.049 36 K CA 1.523 57.819 56.287 0.015 0.000 0.936 36 K CB 0.060 32.554 32.500 -0.011 0.000 0.722 36 K HN 0.638 nan 8.250 nan 0.000 0.446 37 E N 0.949 121.150 120.200 0.003 0.000 2.015 37 E HA -0.161 4.189 4.350 0.000 0.000 0.191 37 E C 2.004 178.576 176.600 -0.046 0.000 0.991 37 E CA 1.116 57.499 56.400 -0.030 0.000 0.802 37 E CB 0.068 29.745 29.700 -0.038 0.000 0.759 37 E HN 0.201 nan 8.360 nan 0.000 0.447 38 M N -0.263 119.358 119.600 0.034 0.000 2.229 38 M HA -0.089 4.392 4.480 0.000 0.000 0.264 38 M C 2.125 178.475 176.300 0.084 0.000 1.063 38 M CA 0.974 56.318 55.300 0.073 0.000 1.114 38 M CB -0.220 32.492 32.600 0.187 0.000 1.387 38 M HN 0.183 nan 8.290 nan 0.000 0.420 39 F N 1.188 121.156 119.950 0.030 0.000 2.163 39 F HA -0.140 4.387 4.527 0.000 0.000 0.297 39 F C 2.353 178.138 175.800 -0.025 0.000 1.094 39 F CA 1.564 59.596 58.000 0.053 0.000 1.290 39 F CB -0.282 38.746 39.000 0.047 0.000 1.017 39 F HN 0.014 nan 8.300 nan 0.000 0.483 40 T N 1.052 115.636 114.554 0.050 0.000 2.788 40 T HA -0.145 4.205 4.350 0.000 0.000 0.268 40 T C 2.098 176.647 174.700 -0.252 0.000 1.044 40 T CA 1.575 63.643 62.100 -0.054 0.000 1.139 40 T CB -0.361 68.496 68.868 -0.018 0.000 0.867 40 T HN 0.209 nan 8.240 nan 0.000 0.454 41 L N -0.922 120.027 121.223 -0.456 0.000 2.131 41 L HA 0.135 4.475 4.340 0.000 0.000 0.206 41 L C 1.490 177.791 176.870 -0.949 0.000 1.087 41 L CA 1.134 55.449 54.840 -0.875 0.000 0.767 41 L CB -0.096 41.061 42.059 -1.504 0.000 0.917 41 L HN 0.249 nan 8.230 nan 0.000 0.441 42 F N -1.168 118.665 119.950 -0.196 0.000 2.767 42 F HA 0.436 4.963 4.527 0.000 0.000 0.323 42 F C 1.479 177.137 175.800 -0.236 0.000 1.091 42 F CA -0.044 57.836 58.000 -0.200 0.000 1.192 42 F CB -0.582 38.257 39.000 -0.267 0.000 1.056 42 F HN 0.045 nan 8.300 nan 0.000 0.571 43 G N 2.522 111.082 108.800 -0.400 0.000 2.633 43 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 43 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 43 G C -1.532 173.012 174.900 -0.592 0.000 1.310 43 G CA -0.030 44.546 45.100 -0.873 0.000 0.914 43 G HN 0.127 nan 8.290 nan 0.000 0.569 44 P HA 0.020 nan 4.420 nan 0.000 0.223 44 P C 0.987 178.324 177.300 0.062 0.000 1.151 44 P CA 1.703 64.841 63.100 0.064 0.000 0.787 44 P CB -0.040 31.762 31.700 0.170 0.000 0.788 45 D N -0.809 119.614 120.400 0.039 0.000 2.144 45 D HA -0.150 4.490 4.640 0.000 0.000 0.199 45 D C 1.624 177.982 176.300 0.097 0.000 0.984 45 D CA 0.817 54.855 54.000 0.063 0.000 0.834 45 D CB -0.920 39.916 40.800 0.060 0.000 0.955 45 D HN 0.114 nan 8.370 nan 0.000 0.465 46 F N 1.176 121.110 119.950 -0.026 0.000 2.146 46 F HA -0.162 4.365 4.527 0.000 0.000 0.298 46 F C 2.105 177.884 175.800 -0.036 0.000 1.096 46 F CA 0.857 58.841 58.000 -0.027 0.000 1.275 46 F CB -0.461 38.550 39.000 0.018 0.000 1.008 46 F HN -0.206 nan 8.300 nan 0.000 0.480 47 V N 1.060 120.879 119.914 -0.158 0.000 2.343 47 V HA -0.284 3.836 4.120 0.000 0.000 0.247 47 V C 2.563 178.391 176.094 -0.444 0.000 1.051 47 V CA 2.167 64.265 62.300 -0.338 0.000 1.036 47 V CB -0.692 31.085 31.823 -0.076 0.000 0.654 47 V HN 0.276 nan 8.190 nan 0.000 0.451 48 R N -0.239 120.153 120.500 -0.180 0.000 2.115 48 R HA -0.191 4.149 4.340 0.000 0.000 0.230 48 R C 2.339 178.602 176.300 -0.062 0.000 1.111 48 R CA 1.497 57.557 56.100 -0.067 0.000 0.976 48 R CB -0.203 30.123 30.300 0.043 0.000 0.870 48 R HN 0.522 nan 8.270 nan 0.000 0.445 49 E N 1.177 121.313 120.200 -0.106 0.000 2.106 49 E HA -0.116 4.234 4.350 0.000 0.000 0.192 49 E C 1.799 178.340 176.600 -0.099 0.000 0.984 49 E CA 1.090 57.447 56.400 -0.071 0.000 0.806 49 E CB -0.167 29.507 29.700 -0.043 0.000 0.750 49 E HN 0.244 nan 8.360 nan 0.000 0.458 50 L N -0.427 120.635 121.223 -0.267 0.000 2.083 50 L HA -0.177 4.163 4.340 0.000 0.000 0.209 50 L C 2.380 179.301 176.870 0.085 0.000 1.083 50 L CA 1.696 56.432 54.840 -0.174 0.000 0.752 50 L CB -0.619 41.197 42.059 -0.406 0.000 0.899 50 L HN 0.331 nan 8.230 nan 0.000 0.433 51 H N -0.495 118.591 119.070 0.026 0.000 2.389 51 H HA -0.172 4.384 4.556 0.000 0.000 0.299 51 H C 2.308 177.657 175.328 0.035 0.000 1.081 51 H CA 1.070 57.148 56.048 0.048 0.000 1.345 51 H CB 0.175 29.962 29.762 0.041 0.000 1.393 51 H HN 0.215 nan 8.280 nan 0.000 0.520 52 K N 1.467 121.951 120.400 0.141 0.000 2.097 52 K HA -0.124 4.196 4.320 0.000 0.000 0.206 52 K C 1.806 178.443 176.600 0.062 0.000 1.049 52 K CA 1.129 57.465 56.287 0.080 0.000 0.933 52 K CB 0.100 32.633 32.500 0.054 0.000 0.717 52 K HN 0.188 nan 8.250 nan 0.000 0.442 53 R N -1.004 119.554 120.500 0.097 0.000 2.323 53 R HA 0.024 4.364 4.340 0.000 0.000 0.198 53 R C 0.925 177.200 176.300 -0.041 0.000 0.988 53 R CA 0.603 56.761 56.100 0.097 0.000 1.041 53 R CB 0.264 30.720 30.300 0.260 0.000 0.926 53 R HN 0.549 nan 8.270 nan 0.000 0.476 54 G N -0.312 108.470 108.800 -0.029 0.000 2.176 54 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 54 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 54 G C -0.020 174.744 174.900 -0.228 0.000 0.986 54 G CA -0.534 44.468 45.100 -0.163 0.000 0.643 54 G HN 0.185 nan 8.290 nan 0.000 0.522 55 F N 2.332 122.288 119.950 0.009 0.000 2.384 55 F HA 0.584 5.112 4.527 0.000 0.000 0.338 55 F C 1.261 177.097 175.800 0.061 0.000 1.103 55 F CA -0.024 57.977 58.000 0.001 0.000 1.157 55 F CB 1.529 40.521 39.000 -0.013 0.000 1.167 55 F HN 0.218 nan 8.300 nan 0.000 0.529 56 S N 1.474 117.270 115.700 0.159 0.000 2.586 56 S HA 0.771 5.241 4.470 0.000 0.000 0.274 56 S C -0.799 173.912 174.600 0.185 0.000 1.281 56 S CA -0.760 57.489 58.200 0.082 0.000 1.035 56 S CB 1.456 64.471 63.200 -0.309 0.000 0.962 56 S HN 0.381 nan 8.310 nan 0.000 0.512 57 V N 3.286 123.410 119.914 0.349 0.000 2.656 57 V HA 0.475 4.595 4.120 0.000 0.000 0.307 57 V C -1.013 175.382 176.094 0.501 0.000 1.051 57 V CA -0.822 61.685 62.300 0.345 0.000 0.893 57 V CB 1.590 33.552 31.823 0.232 0.000 0.999 57 V HN 0.908 nan 8.190 nan 0.000 0.426 58 F N 6.358 126.465 119.950 0.261 0.000 2.350 58 F HA 0.592 5.119 4.527 0.000 0.000 0.365 58 F C -0.578 175.250 175.800 0.046 0.000 1.122 58 F CA -1.778 56.323 58.000 0.167 0.000 1.139 58 F CB 1.084 40.188 39.000 0.174 0.000 1.220 58 F HN 0.385 nan 8.300 nan 0.000 0.499 59 L N 6.791 128.100 121.223 0.144 0.000 2.295 59 L HA 0.275 4.615 4.340 0.000 0.000 0.288 59 L C -0.439 176.202 176.870 -0.382 0.000 1.079 59 L CA 0.147 54.900 54.840 -0.146 0.000 0.830 59 L CB 0.084 42.081 42.059 -0.103 0.000 1.200 59 L HN 0.589 nan 8.230 nan 0.000 0.438 60 D N 4.679 124.697 120.400 -0.636 0.000 2.638 60 D HA 0.171 4.811 4.640 0.000 0.000 0.245 60 D C 0.470 176.483 176.300 -0.478 0.000 1.176 60 D CA 0.065 53.627 54.000 -0.731 0.000 0.996 60 D CB 0.061 40.267 40.800 -0.989 0.000 1.012 60 D HN 0.623 nan 8.370 nan 0.000 0.515 61 L N 1.403 122.285 121.223 -0.568 0.000 2.693 61 L HA 0.222 4.562 4.340 0.000 0.000 0.235 61 L C 0.751 177.316 176.870 -0.510 0.000 1.127 61 L CA -0.351 54.135 54.840 -0.591 0.000 0.914 61 L CB -0.143 41.389 42.059 -0.879 0.000 1.193 61 L HN 0.169 nan 8.230 nan 0.000 0.502 62 K N 1.142 121.277 120.400 -0.441 0.000 3.490 62 K HA -0.208 4.112 4.320 0.000 0.000 0.273 62 K C -0.615 176.001 176.600 0.026 0.000 0.916 62 K CA 0.276 56.419 56.287 -0.239 0.000 0.718 62 K CB -1.676 30.708 32.500 -0.193 0.000 1.477 62 K HN 0.019 nan 8.250 nan 0.000 0.452 63 F N 1.164 121.146 119.950 0.054 0.000 2.607 63 F HA 0.040 4.567 4.527 0.000 0.000 0.374 63 F C 1.320 177.253 175.800 0.220 0.000 1.104 63 F CA 0.434 58.494 58.000 0.100 0.000 1.296 63 F CB 0.269 39.291 39.000 0.037 0.000 1.085 63 F HN 0.230 nan 8.300 nan 0.000 0.584 64 H N 2.267 121.513 119.070 0.293 0.000 3.093 64 H HA 0.228 4.784 4.556 0.000 0.000 0.311 64 H C -1.524 173.865 175.328 0.102 0.000 1.294 64 H CA -0.513 55.646 56.048 0.186 0.000 1.628 64 H CB 0.487 30.346 29.762 0.160 0.000 1.874 64 H HN 0.701 nan 8.280 nan 0.000 0.574 65 D N 2.903 123.435 120.400 0.220 0.000 2.759 65 D HA 0.152 4.792 4.640 0.000 0.000 0.321 65 D C 0.119 176.465 176.300 0.078 0.000 1.267 65 D CA -0.485 53.558 54.000 0.071 0.000 0.933 65 D CB 2.121 42.938 40.800 0.028 0.000 1.431 65 D HN 0.543 nan 8.370 nan 0.000 0.504 66 I N -1.332 119.256 120.570 0.031 0.000 2.892 66 I HA 0.197 4.368 4.170 0.000 0.000 0.287 66 I C -1.697 174.437 176.117 0.029 0.000 1.205 66 I CA -1.078 60.240 61.300 0.030 0.000 1.409 66 I CB 0.286 38.293 38.000 0.011 0.000 1.367 66 I HN 0.133 nan 8.210 nan 0.000 0.597 67 P HA -0.190 nan 4.420 nan 0.000 0.216 67 P C 1.279 178.584 177.300 0.008 0.000 1.153 67 P CA 1.649 64.764 63.100 0.025 0.000 0.858 67 P CB -0.143 31.572 31.700 0.026 0.000 0.789 68 N N -1.294 117.408 118.700 0.002 0.000 2.069 68 N HA -0.126 4.614 4.740 0.000 0.000 0.191 68 N C 1.372 176.866 175.510 -0.025 0.000 1.031 68 N CA 1.814 54.860 53.050 -0.007 0.000 0.852 68 N CB -0.197 38.287 38.487 -0.005 0.000 1.018 68 N HN 0.075 nan 8.380 nan 0.000 0.423 69 T N 0.116 114.651 114.554 -0.032 0.000 2.812 69 T HA -0.105 4.245 4.350 0.000 0.000 0.264 69 T C 2.111 176.742 174.700 -0.114 0.000 1.042 69 T CA 0.863 62.925 62.100 -0.063 0.000 1.140 69 T CB -0.603 68.236 68.868 -0.048 0.000 0.870 69 T HN 0.427 nan 8.240 nan 0.000 0.445 70 C N 2.285 121.540 119.300 -0.075 0.000 2.413 70 C HA -0.121 4.339 4.460 0.000 0.000 0.276 70 C C 3.236 178.152 174.990 -0.124 0.000 1.248 70 C CA 1.591 60.551 59.018 -0.096 0.000 1.742 70 C CB -1.368 26.390 27.740 0.030 0.000 2.017 70 C HN 0.719 nan 8.230 nan 0.000 0.481 71 S N 0.351 116.015 115.700 -0.060 0.000 2.368 71 S HA -0.176 4.294 4.470 0.000 0.000 0.225 71 S C 1.836 176.396 174.600 -0.067 0.000 1.030 71 S CA 1.542 59.718 58.200 -0.039 0.000 0.999 71 S CB -0.603 62.594 63.200 -0.005 0.000 0.844 71 S HN 0.761 nan 8.310 nan 0.000 0.459 72 K N 1.578 121.927 120.400 -0.085 0.000 2.097 72 K HA 0.104 4.424 4.320 0.000 0.000 0.206 72 K C 2.526 179.032 176.600 -0.157 0.000 1.049 72 K CA 1.103 57.340 56.287 -0.084 0.000 0.933 72 K CB -0.505 31.956 32.500 -0.066 0.000 0.717 72 K HN 0.509 nan 8.250 nan 0.000 0.442 73 A N 0.921 123.550 122.820 -0.318 0.000 1.898 73 A HA -0.108 4.212 4.320 0.000 0.000 0.216 73 A C 2.338 179.686 177.584 -0.394 0.000 1.181 73 A CA 1.265 52.947 52.037 -0.593 0.000 0.620 73 A CB -0.576 17.597 19.000 -1.379 0.000 0.819 73 A HN 0.062 nan 8.150 nan 0.000 0.442 74 V N 0.344 120.118 119.914 -0.234 0.000 2.343 74 V HA -0.264 3.857 4.120 0.000 0.000 0.247 74 V C 2.541 178.603 176.094 -0.053 0.000 1.051 74 V CA 2.360 64.664 62.300 0.006 0.000 1.036 74 V CB -0.627 31.222 31.823 0.043 0.000 0.654 74 V HN 0.701 nan 8.190 nan 0.000 0.451 75 K N 0.369 120.728 120.400 -0.068 0.000 2.057 75 K HA -0.178 4.142 4.320 0.000 0.000 0.207 75 K C 2.182 178.737 176.600 -0.076 0.000 1.049 75 K CA 1.544 57.791 56.287 -0.067 0.000 0.931 75 K CB -0.328 32.195 32.500 0.038 0.000 0.714 75 K HN 0.420 nan 8.250 nan 0.000 0.440 76 A N 1.045 123.842 122.820 -0.039 0.000 1.940 76 A HA -0.125 4.195 4.320 0.000 0.000 0.219 76 A C 2.308 179.905 177.584 0.023 0.000 1.176 76 A CA 1.882 53.923 52.037 0.007 0.000 0.631 76 A CB -0.759 18.248 19.000 0.011 0.000 0.814 76 A HN 0.501 nan 8.150 nan 0.000 0.446 77 A N -0.223 122.610 122.820 0.021 0.000 1.933 77 A HA 0.182 4.502 4.320 0.000 0.000 0.218 77 A C 2.474 180.030 177.584 -0.045 0.000 1.175 77 A CA 1.966 54.026 52.037 0.037 0.000 0.628 77 A CB -0.914 18.139 19.000 0.088 0.000 0.814 77 A HN 1.048 nan 8.150 nan 0.000 0.444 78 A N -0.544 122.153 122.820 -0.206 0.000 1.969 78 A HA -0.104 4.216 4.320 0.000 0.000 0.218 78 A C 1.906 179.318 177.584 -0.287 0.000 1.169 78 A CA 1.488 53.260 52.037 -0.442 0.000 0.635 78 A CB -0.355 17.965 19.000 -1.133 0.000 0.810 78 A HN 0.459 nan 8.150 nan 0.000 0.445 79 E N -0.568 119.553 120.200 -0.132 0.000 2.150 79 E HA -0.143 4.207 4.350 0.000 0.000 0.193 79 E C 1.730 178.384 176.600 0.090 0.000 0.985 79 E CA 0.817 57.254 56.400 0.062 0.000 0.814 79 E CB -0.269 29.490 29.700 0.098 0.000 0.752 79 E HN 0.501 nan 8.360 nan 0.000 0.466 80 L N 0.020 121.300 121.223 0.095 0.000 2.395 80 L HA 0.088 4.428 4.340 0.000 0.000 0.218 80 L C 1.184 178.180 176.870 0.210 0.000 1.130 80 L CA 1.548 56.490 54.840 0.170 0.000 0.826 80 L CB -0.225 41.952 42.059 0.197 0.000 0.941 80 L HN 0.254 nan 8.230 nan 0.000 0.451 81 G N -0.407 108.455 108.800 0.103 0.000 2.137 81 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 81 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 81 G C 0.337 175.250 174.900 0.022 0.000 1.002 81 G CA 0.362 45.474 45.100 0.020 0.000 0.702 81 G HN 0.740 nan 8.290 nan 0.000 0.515 82 V N -3.128 116.880 119.914 0.157 0.000 3.051 82 V HA 0.633 4.753 4.120 0.000 0.000 0.306 82 V C 1.450 177.648 176.094 0.173 0.000 1.083 82 V CA 0.428 62.873 62.300 0.242 0.000 1.104 82 V CB 1.158 33.118 31.823 0.229 0.000 1.027 82 V HN 0.625 nan 8.190 nan 0.000 0.483 83 W N 3.478 124.807 121.300 0.047 0.000 2.523 83 W HA 0.326 4.986 4.660 0.000 0.000 0.278 83 W C 0.605 177.092 176.519 -0.054 0.000 1.236 83 W CA 0.703 58.038 57.345 -0.017 0.000 1.306 83 W CB 0.286 29.736 29.460 -0.017 0.000 1.101 83 W HN 0.706 nan 8.180 nan 0.000 0.577 84 M N 0.997 120.488 119.600 -0.182 0.000 2.470 84 M HA 0.467 4.947 4.480 0.000 0.000 0.285 84 M C -2.197 174.094 176.300 -0.016 0.000 1.213 84 M CA -0.805 54.239 55.300 -0.427 0.000 0.901 84 M CB 1.956 33.978 32.600 -0.963 0.000 1.718 84 M HN -0.339 nan 8.290 nan 0.000 0.469 85 V N 4.141 124.014 119.914 -0.068 0.000 3.012 85 V HA 0.688 4.808 4.120 0.000 0.000 0.307 85 V C -1.820 174.274 176.094 0.001 0.000 1.166 85 V CA -0.485 61.832 62.300 0.029 0.000 0.974 85 V CB 2.544 34.364 31.823 -0.004 0.000 1.040 85 V HN 1.073 nan 8.190 nan 0.000 0.428 86 N N 4.159 122.858 118.700 -0.001 0.000 2.381 86 N HA 0.812 5.552 4.740 0.000 0.000 0.294 86 N C -0.805 174.644 175.510 -0.101 0.000 1.216 86 N CA -0.353 52.673 53.050 -0.041 0.000 0.803 86 N CB 2.011 40.518 38.487 0.033 0.000 1.372 86 N HN 1.046 nan 8.380 nan 0.000 0.500 87 V N -3.893 115.981 119.914 -0.066 0.000 3.114 87 V HA 0.513 4.633 4.120 0.000 0.000 0.308 87 V C -0.712 175.325 176.094 -0.096 0.000 1.168 87 V CA -0.944 61.355 62.300 -0.002 0.000 1.015 87 V CB 1.696 33.572 31.823 0.089 0.000 1.050 87 V HN 0.764 nan 8.190 nan 0.000 0.433 88 H N 2.279 121.313 119.070 -0.060 0.000 2.878 88 H HA 0.418 4.974 4.556 0.000 0.000 0.290 88 H C 1.319 176.533 175.328 -0.190 0.000 1.065 88 H CA 0.717 56.655 56.048 -0.183 0.000 1.477 88 H CB 1.970 31.468 29.762 -0.441 0.000 1.484 88 H HN 1.034 nan 8.280 nan 0.000 0.504 89 A N 3.431 126.233 122.820 -0.029 0.000 2.024 89 A HA -0.163 4.157 4.320 0.000 0.000 0.220 89 A C 2.347 179.904 177.584 -0.046 0.000 1.164 89 A CA 1.520 53.540 52.037 -0.027 0.000 0.643 89 A CB -0.200 18.784 19.000 -0.026 0.000 0.806 89 A HN 0.622 nan 8.150 nan 0.000 0.451 90 S N -0.491 115.163 115.700 -0.076 0.000 2.500 90 S HA -0.029 4.441 4.470 0.000 0.000 0.239 90 S C 1.821 176.365 174.600 -0.094 0.000 0.989 90 S CA 0.760 58.912 58.200 -0.079 0.000 0.951 90 S CB -0.348 62.809 63.200 -0.072 0.000 0.759 90 S HN 0.789 nan 8.310 nan 0.000 0.523 91 G N 0.733 109.412 108.800 -0.201 0.000 2.598 91 G HA2 0.401 4.361 3.960 0.000 0.000 0.215 91 G HA3 0.401 4.361 3.960 0.000 0.000 0.215 91 G C 0.670 175.617 174.900 0.078 0.000 1.131 91 G CA 0.335 45.460 45.100 0.042 0.000 0.785 91 G HN 0.854 nan 8.290 nan 0.000 0.539 92 G N -0.712 108.109 108.800 0.035 0.000 2.662 92 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 92 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 92 G C 0.279 175.199 174.900 0.033 0.000 1.271 92 G CA 0.278 45.401 45.100 0.040 0.000 0.816 92 G HN 0.200 nan 8.290 nan 0.000 0.608 93 E N -0.256 119.960 120.200 0.028 0.000 2.077 93 E HA -0.120 4.230 4.350 0.000 0.000 0.193 93 E C 2.621 179.238 176.600 0.028 0.000 0.989 93 E CA 1.383 57.797 56.400 0.024 0.000 0.800 93 E CB -0.047 29.664 29.700 0.018 0.000 0.746 93 E HN 0.537 nan 8.360 nan 0.000 0.452 94 R N -0.014 120.503 120.500 0.030 0.000 2.081 94 R HA -0.110 4.230 4.340 0.000 0.000 0.235 94 R C 2.546 178.867 176.300 0.034 0.000 1.131 94 R CA 1.489 57.607 56.100 0.029 0.000 0.960 94 R CB -0.355 29.962 30.300 0.027 0.000 0.856 94 R HN 0.338 nan 8.270 nan 0.000 0.436 95 M N 0.418 120.044 119.600 0.043 0.000 2.086 95 M HA -0.205 4.275 4.480 0.000 0.000 0.261 95 M C 2.121 178.450 176.300 0.048 0.000 1.067 95 M CA 1.762 57.093 55.300 0.052 0.000 1.116 95 M CB 0.017 32.663 32.600 0.077 0.000 1.348 95 M HN 0.170 nan 8.290 nan 0.000 0.407 96 M N -0.364 119.262 119.600 0.044 0.000 2.099 96 M HA -0.144 4.336 4.480 0.000 0.000 0.262 96 M C 2.336 178.657 176.300 0.035 0.000 1.067 96 M CA 1.755 57.079 55.300 0.041 0.000 1.124 96 M CB -0.640 31.982 32.600 0.036 0.000 1.353 96 M HN 0.463 nan 8.290 nan 0.000 0.410 97 A N 0.438 123.277 122.820 0.031 0.000 1.933 97 A HA -0.056 4.264 4.320 0.000 0.000 0.218 97 A C 2.356 179.957 177.584 0.027 0.000 1.175 97 A CA 1.895 53.949 52.037 0.028 0.000 0.628 97 A CB -0.883 18.131 19.000 0.023 0.000 0.814 97 A HN 0.508 nan 8.150 nan 0.000 0.444 98 A N -0.648 122.189 122.820 0.027 0.000 1.933 98 A HA -0.046 4.274 4.320 0.000 0.000 0.218 98 A C 2.416 180.016 177.584 0.027 0.000 1.175 98 A CA 1.993 54.045 52.037 0.025 0.000 0.628 98 A CB -0.721 18.293 19.000 0.023 0.000 0.814 98 A HN 0.447 nan 8.150 nan 0.000 0.444 99 S N -0.900 114.818 115.700 0.030 0.000 2.368 99 S HA -0.130 4.340 4.470 0.000 0.000 0.224 99 S C 2.081 176.699 174.600 0.029 0.000 1.029 99 S CA 1.225 59.443 58.200 0.030 0.000 0.988 99 S CB -0.304 62.921 63.200 0.042 0.000 0.838 99 S HN 0.712 nan 8.310 nan 0.000 0.462 100 R N 1.470 121.987 120.500 0.028 0.000 2.073 100 R HA -0.098 4.242 4.340 0.000 0.000 0.234 100 R C 1.965 178.287 176.300 0.037 0.000 1.134 100 R CA 1.645 57.761 56.100 0.027 0.000 0.952 100 R CB -0.259 30.056 30.300 0.026 0.000 0.850 100 R HN 0.418 nan 8.270 nan 0.000 0.433 101 E N 0.404 120.626 120.200 0.036 0.000 2.085 101 E HA -0.217 4.133 4.350 0.000 0.000 0.194 101 E C 2.004 178.638 176.600 0.055 0.000 0.994 101 E CA 1.438 57.861 56.400 0.039 0.000 0.801 101 E CB -0.175 29.543 29.700 0.030 0.000 0.743 101 E HN 0.426 nan 8.360 nan 0.000 0.453 102 I N 0.803 121.410 120.570 0.061 0.000 2.756 102 I HA -0.198 3.972 4.170 0.000 0.000 0.262 102 I C 1.644 177.864 176.117 0.171 0.000 1.225 102 I CA 0.652 62.008 61.300 0.092 0.000 1.472 102 I CB 0.232 38.274 38.000 0.071 0.000 1.094 102 I HN 0.119 nan 8.210 nan 0.000 0.454 103 L N -0.275 121.031 121.223 0.139 0.000 2.509 103 L HA -0.055 4.285 4.340 0.000 0.000 0.222 103 L C 2.122 179.129 176.870 0.228 0.000 1.123 103 L CA 0.354 55.314 54.840 0.200 0.000 0.856 103 L CB -0.390 41.706 42.059 0.061 0.000 0.985 103 L HN 0.226 nan 8.230 nan 0.000 0.456 104 E N 0.972 121.250 120.200 0.130 0.000 2.086 104 E HA -0.233 4.117 4.350 0.000 0.000 0.200 104 E C -0.668 175.969 176.600 0.061 0.000 1.012 104 E CA 1.650 58.097 56.400 0.079 0.000 0.812 104 E CB -0.479 29.249 29.700 0.046 0.000 0.743 104 E HN 0.383 nan 8.360 nan 0.000 0.453 105 P HA -0.109 nan 4.420 nan 0.000 0.230 105 P C 0.093 177.287 177.300 -0.178 0.000 1.158 105 P CA 0.959 63.997 63.100 -0.104 0.000 0.769 105 P CB -0.070 31.510 31.700 -0.201 0.000 0.807 106 Y N -0.349 119.955 120.300 0.006 0.000 2.578 106 Y HA 0.189 4.739 4.550 0.000 0.000 0.297 106 Y C 1.914 177.818 175.900 0.006 0.000 1.176 106 Y CA 0.751 58.855 58.100 0.008 0.000 1.315 106 Y CB -0.834 37.631 38.460 0.009 0.000 1.031 106 Y HN 0.004 nan 8.280 nan 0.000 0.524 107 G N 0.522 109.380 108.800 0.098 0.000 2.645 107 G HA2 -0.360 3.600 3.960 0.000 0.000 0.246 107 G HA3 -0.360 3.600 3.960 0.000 0.000 0.246 107 G C 0.798 175.738 174.900 0.066 0.000 1.322 107 G CA 0.150 45.286 45.100 0.061 0.000 0.898 107 G HN 0.348 nan 8.290 nan 0.000 0.573 108 K N 0.449 120.878 120.400 0.048 0.000 2.360 108 K HA -0.020 4.300 4.320 0.000 0.000 0.201 108 K C 1.837 178.467 176.600 0.051 0.000 1.046 108 K CA 1.390 57.703 56.287 0.043 0.000 0.945 108 K CB -0.016 32.506 32.500 0.037 0.000 0.750 108 K HN 0.423 nan 8.250 nan 0.000 0.464 109 E N 1.280 121.518 120.200 0.063 0.000 2.502 109 E HA -0.046 4.304 4.350 0.000 0.000 0.194 109 E C 0.290 176.927 176.600 0.063 0.000 1.062 109 E CA 0.148 56.589 56.400 0.068 0.000 0.867 109 E CB -0.038 29.703 29.700 0.069 0.000 0.888 109 E HN 0.389 nan 8.360 nan 0.000 0.510 110 R N 1.609 122.149 120.500 0.066 0.000 2.811 110 R HA 0.122 4.463 4.340 0.000 0.000 0.265 110 R C -2.363 173.905 176.300 -0.054 0.000 1.026 110 R CA -1.116 55.002 56.100 0.030 0.000 1.142 110 R CB -0.761 29.577 30.300 0.063 0.000 1.027 110 R HN -0.290 nan 8.270 nan 0.000 0.465 111 P HA 0.014 nan 4.420 nan 0.000 0.268 111 P C -0.459 176.705 177.300 -0.225 0.000 1.205 111 P CA -0.081 62.920 63.100 -0.166 0.000 0.771 111 P CB 0.463 32.083 31.700 -0.133 0.000 0.858 112 L N 2.725 123.710 121.223 -0.396 0.000 2.456 112 L HA 0.128 4.468 4.340 0.000 0.000 0.272 112 L C 0.467 177.140 176.870 -0.329 0.000 1.189 112 L CA -0.202 54.394 54.840 -0.406 0.000 0.846 112 L CB 0.011 41.672 42.059 -0.663 0.000 1.111 112 L HN 0.275 nan 8.230 nan 0.000 0.475 113 L N 5.294 126.379 121.223 -0.230 0.000 2.319 113 L HA 0.531 4.871 4.340 0.000 0.000 0.281 113 L C -0.588 176.176 176.870 -0.176 0.000 1.005 113 L CA 0.013 54.758 54.840 -0.158 0.000 0.828 113 L CB 0.920 42.931 42.059 -0.079 0.000 1.227 113 L HN 0.290 nan 8.230 nan 0.000 0.415 114 I N 3.935 124.391 120.570 -0.189 0.000 2.569 114 I HA 0.533 4.703 4.170 0.000 0.000 0.296 114 I C 0.648 176.688 176.117 -0.128 0.000 1.028 114 I CA -0.479 60.692 61.300 -0.215 0.000 1.082 114 I CB 1.655 39.465 38.000 -0.318 0.000 1.264 114 I HN 0.665 nan 8.210 nan 0.000 0.429 115 G N 4.514 113.252 108.800 -0.104 0.000 2.389 115 G HA2 0.533 4.494 3.960 0.000 0.000 0.317 115 G HA3 0.533 4.494 3.960 0.000 0.000 0.317 115 G C -0.722 174.126 174.900 -0.088 0.000 1.137 115 G CA -0.303 44.758 45.100 -0.066 0.000 0.870 115 G HN 0.318 nan 8.290 nan 0.000 0.496 116 V N 1.579 121.411 119.914 -0.136 0.000 2.439 116 V HA 0.372 4.492 4.120 0.000 0.000 0.282 116 V C 1.247 177.295 176.094 -0.076 0.000 1.039 116 V CA 0.163 62.365 62.300 -0.164 0.000 0.913 116 V CB 1.024 32.596 31.823 -0.418 0.000 0.983 116 V HN 1.084 nan 8.190 nan 0.000 0.460 117 T N 2.774 117.309 114.554 -0.031 0.000 3.412 117 T HA 0.238 4.588 4.350 0.000 0.000 0.193 117 T C 0.350 175.068 174.700 0.030 0.000 0.810 117 T CA 0.091 62.179 62.100 -0.020 0.000 1.910 117 T CB 0.168 69.018 68.868 -0.030 0.000 1.974 117 T HN 0.283 nan 8.240 nan 0.000 0.443 118 V N 3.126 123.065 119.914 0.042 0.000 2.384 118 V HA 0.435 4.556 4.120 0.000 0.000 0.287 118 V C 0.042 176.184 176.094 0.080 0.000 1.020 118 V CA -0.984 61.373 62.300 0.094 0.000 0.850 118 V CB 0.950 32.842 31.823 0.115 0.000 0.987 118 V HN 0.493 nan 8.190 nan 0.000 0.436 119 L N 3.270 124.554 121.223 0.102 0.000 2.514 119 L HA 0.020 4.360 4.340 0.000 0.000 0.280 119 L C 2.056 178.961 176.870 0.057 0.000 1.223 119 L CA 0.516 55.405 54.840 0.082 0.000 0.864 119 L CB 0.376 42.499 42.059 0.105 0.000 1.118 119 L HN 0.814 nan 8.230 nan 0.000 0.494 120 T N -0.011 114.568 114.554 0.041 0.000 2.897 120 T HA -0.155 4.195 4.350 0.000 0.000 0.271 120 T C 1.779 176.497 174.700 0.029 0.000 1.084 120 T CA 1.683 63.802 62.100 0.032 0.000 1.123 120 T CB -0.053 68.829 68.868 0.024 0.000 0.865 120 T HN 0.849 nan 8.240 nan 0.000 0.496 121 S N 0.499 116.218 115.700 0.031 0.000 2.474 121 S HA 0.124 4.594 4.470 0.000 0.000 0.235 121 S C 0.822 175.437 174.600 0.027 0.000 0.997 121 S CA 0.147 58.362 58.200 0.025 0.000 0.949 121 S CB -0.322 62.893 63.200 0.025 0.000 0.766 121 S HN 0.367 nan 8.310 nan 0.000 0.517 122 M N 2.846 122.467 119.600 0.036 0.000 2.063 122 M HA 0.515 4.995 4.480 0.000 0.000 0.348 122 M C -0.113 176.205 176.300 0.031 0.000 1.180 122 M CA -0.050 55.271 55.300 0.035 0.000 1.059 122 M CB 0.679 33.309 32.600 0.051 0.000 1.544 122 M HN 0.159 nan 8.290 nan 0.000 0.447 123 E N 1.102 121.314 120.200 0.020 0.000 2.285 123 E HA 0.378 4.728 4.350 0.000 0.000 0.254 123 E C 0.992 177.598 176.600 0.010 0.000 1.011 123 E CA -0.103 56.306 56.400 0.016 0.000 0.873 123 E CB 0.930 30.636 29.700 0.011 0.000 1.229 123 E HN 0.667 nan 8.360 nan 0.000 0.422 124 S N 0.325 116.028 115.700 0.006 0.000 2.378 124 S HA -0.287 4.183 4.470 0.000 0.000 0.229 124 S C 1.932 176.528 174.600 -0.008 0.000 1.052 124 S CA 1.836 60.034 58.200 -0.003 0.000 1.084 124 S CB -0.559 62.640 63.200 -0.003 0.000 0.950 124 S HN 0.560 nan 8.310 nan 0.000 0.440 125 A N 2.384 125.201 122.820 -0.004 0.000 1.933 125 A HA -0.128 4.192 4.320 0.000 0.000 0.218 125 A C 2.035 179.615 177.584 -0.006 0.000 1.175 125 A CA 1.652 53.686 52.037 -0.006 0.000 0.628 125 A CB -0.875 18.123 19.000 -0.003 0.000 0.814 125 A HN 0.660 nan 8.150 nan 0.000 0.444 126 D N 0.052 120.451 120.400 -0.002 0.000 2.117 126 D HA -0.105 4.536 4.640 0.000 0.000 0.198 126 D C 1.974 178.271 176.300 -0.006 0.000 0.982 126 D CA 1.111 55.111 54.000 -0.000 0.000 0.828 126 D CB -0.246 40.559 40.800 0.008 0.000 0.967 126 D HN 0.451 nan 8.370 nan 0.000 0.464 127 L N 0.918 122.134 121.223 -0.011 0.000 2.046 127 L HA -0.178 4.162 4.340 0.000 0.000 0.208 127 L C 2.704 179.548 176.870 -0.044 0.000 1.077 127 L CA 0.889 55.710 54.840 -0.032 0.000 0.747 127 L CB -0.418 41.612 42.059 -0.048 0.000 0.896 127 L HN -0.001 nan 8.230 nan 0.000 0.432 128 Q N 0.624 120.404 119.800 -0.034 0.000 2.096 128 Q HA -0.190 4.151 4.340 0.000 0.000 0.204 128 Q C 2.081 178.065 176.000 -0.026 0.000 0.982 128 Q CA 2.066 57.850 55.803 -0.033 0.000 0.850 128 Q CB -0.421 28.303 28.738 -0.023 0.000 0.901 128 Q HN 0.505 nan 8.270 nan 0.000 0.422 129 G N 1.642 110.430 108.800 -0.019 0.000 2.450 129 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 129 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 129 G C 1.439 176.330 174.900 -0.015 0.000 1.130 129 G CA 1.053 46.144 45.100 -0.014 0.000 0.760 129 G HN 0.587 nan 8.290 nan 0.000 0.557 130 I N -3.277 117.282 120.570 -0.018 0.000 3.904 130 I HA 0.559 4.729 4.170 0.000 0.000 0.333 130 I C 1.311 177.413 176.117 -0.024 0.000 1.361 130 I CA 0.298 61.589 61.300 -0.016 0.000 1.116 130 I CB 0.179 38.175 38.000 -0.007 0.000 1.028 130 I HN 0.154 nan 8.210 nan 0.000 0.398 131 G N 1.871 110.651 108.800 -0.033 0.000 2.141 131 G HA2 -0.163 3.797 3.960 0.000 0.000 0.231 131 G HA3 -0.163 3.797 3.960 0.000 0.000 0.231 131 G C -0.102 174.758 174.900 -0.066 0.000 0.984 131 G CA -0.143 44.934 45.100 -0.038 0.000 0.660 131 G HN 0.323 nan 8.290 nan 0.000 0.525 132 I N 0.964 121.473 120.570 -0.102 0.000 2.330 132 I HA 0.430 4.600 4.170 0.000 0.000 0.289 132 I C 1.010 177.048 176.117 -0.131 0.000 1.001 132 I CA -0.669 60.523 61.300 -0.180 0.000 1.193 132 I CB 1.307 39.105 38.000 -0.337 0.000 1.345 132 I HN -0.063 nan 8.210 nan 0.000 0.461 133 L N 3.908 125.068 121.223 -0.106 0.000 2.616 133 L HA 0.203 4.543 4.340 0.000 0.000 0.229 133 L C 1.205 178.041 176.870 -0.057 0.000 1.110 133 L CA 0.550 55.350 54.840 -0.065 0.000 0.884 133 L CB -0.314 41.719 42.059 -0.042 0.000 1.115 133 L HN 0.411 nan 8.230 nan 0.000 0.481 134 S N 0.614 116.267 115.700 -0.079 0.000 2.579 134 S HA 0.504 4.974 4.470 0.000 0.000 0.275 134 S C 0.668 175.257 174.600 -0.019 0.000 1.345 134 S CA -0.458 57.721 58.200 -0.036 0.000 1.031 134 S CB 0.792 63.986 63.200 -0.011 0.000 0.892 134 S HN 0.300 nan 8.310 nan 0.000 0.529 135 A N 3.959 126.783 122.820 0.006 0.000 2.531 135 A HA 0.267 4.587 4.320 0.000 0.000 0.236 135 A C -1.354 176.254 177.584 0.040 0.000 1.062 135 A CA -0.949 51.097 52.037 0.014 0.000 0.760 135 A CB -0.420 18.587 19.000 0.013 0.000 0.995 135 A HN 0.558 nan 8.150 nan 0.000 0.501 136 P HA -0.175 nan 4.420 nan 0.000 0.216 136 P C 1.083 178.428 177.300 0.076 0.000 1.150 136 P CA 1.422 64.566 63.100 0.073 0.000 0.837 136 P CB 0.137 31.867 31.700 0.050 0.000 0.786 137 Q N -0.606 119.219 119.800 0.042 0.000 2.124 137 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 137 Q C 1.833 177.842 176.000 0.016 0.000 0.977 137 Q CA 1.450 57.267 55.803 0.023 0.000 0.850 137 Q CB -0.842 27.902 28.738 0.009 0.000 0.901 137 Q HN 0.296 nan 8.270 nan 0.000 0.429 138 D N -0.927 119.491 120.400 0.030 0.000 2.123 138 D HA -0.135 4.505 4.640 0.000 0.000 0.200 138 D C 1.697 178.034 176.300 0.062 0.000 0.976 138 D CA 1.074 55.088 54.000 0.024 0.000 0.831 138 D CB -0.210 40.606 40.800 0.028 0.000 0.974 138 D HN 0.299 nan 8.370 nan 0.000 0.469 139 H N 0.692 119.755 119.070 -0.012 0.000 2.387 139 H HA -0.036 4.521 4.556 0.000 0.000 0.299 139 H C 2.018 177.346 175.328 -0.000 0.000 1.090 139 H CA 0.913 56.959 56.048 -0.003 0.000 1.332 139 H CB -0.260 29.505 29.762 0.005 0.000 1.386 139 H HN -0.125 nan 8.280 nan 0.000 0.516 140 V N 0.285 120.188 119.914 -0.019 0.000 2.287 140 V HA -0.243 3.877 4.120 0.000 0.000 0.248 140 V C 2.580 178.629 176.094 -0.075 0.000 1.053 140 V CA 1.769 64.034 62.300 -0.059 0.000 1.027 140 V CB -0.728 31.092 31.823 -0.005 0.000 0.646 140 V HN 0.368 nan 8.190 nan 0.000 0.447 141 L N 0.229 121.412 121.223 -0.068 0.000 2.046 141 L HA -0.155 4.185 4.340 0.000 0.000 0.208 141 L C 2.574 179.388 176.870 -0.092 0.000 1.077 141 L CA 2.162 56.944 54.840 -0.097 0.000 0.747 141 L CB -0.773 41.193 42.059 -0.155 0.000 0.896 141 L HN 0.234 nan 8.230 nan 0.000 0.432 142 R N -0.661 119.786 120.500 -0.088 0.000 2.083 142 R HA -0.163 4.177 4.340 0.000 0.000 0.237 142 R C 2.259 178.496 176.300 -0.105 0.000 1.137 142 R CA 2.059 58.113 56.100 -0.077 0.000 0.951 142 R CB -0.396 29.878 30.300 -0.045 0.000 0.851 142 R HN 0.457 nan 8.270 nan 0.000 0.434 143 L N 0.075 121.186 121.223 -0.187 0.000 2.156 143 L HA -0.035 4.306 4.340 0.000 0.000 0.208 143 L C 2.705 179.542 176.870 -0.056 0.000 1.095 143 L CA 0.977 55.724 54.840 -0.156 0.000 0.770 143 L CB -0.457 41.455 42.059 -0.246 0.000 0.914 143 L HN 0.328 nan 8.230 nan 0.000 0.439 144 A N -0.261 122.542 122.820 -0.029 0.000 1.898 144 A HA -0.173 4.147 4.320 0.000 0.000 0.216 144 A C 2.358 179.934 177.584 -0.013 0.000 1.181 144 A CA 2.197 54.268 52.037 0.057 0.000 0.620 144 A CB -0.809 18.244 19.000 0.090 0.000 0.819 144 A HN 0.349 nan 8.150 nan 0.000 0.442 145 T N 0.096 114.617 114.554 -0.054 0.000 2.746 145 T HA -0.124 4.226 4.350 0.000 0.000 0.267 145 T C 1.811 176.468 174.700 -0.071 0.000 1.039 145 T CA 1.469 63.520 62.100 -0.082 0.000 1.142 145 T CB -0.340 68.513 68.868 -0.025 0.000 0.866 145 T HN 0.289 nan 8.240 nan 0.000 0.444 146 L N 1.132 122.332 121.223 -0.038 0.000 2.083 146 L HA -0.089 4.251 4.340 0.000 0.000 0.209 146 L C 2.490 179.360 176.870 0.001 0.000 1.083 146 L CA 1.770 56.598 54.840 -0.020 0.000 0.752 146 L CB -1.104 40.944 42.059 -0.018 0.000 0.899 146 L HN 0.196 nan 8.230 nan 0.000 0.433 147 T N -0.766 113.806 114.554 0.030 0.000 2.708 147 T HA -0.237 4.113 4.350 0.000 0.000 0.266 147 T C 1.908 176.680 174.700 0.119 0.000 1.037 147 T CA 1.772 63.934 62.100 0.104 0.000 1.146 147 T CB -0.186 68.803 68.868 0.202 0.000 0.865 147 T HN 0.312 nan 8.240 nan 0.000 0.435 148 K N 0.823 121.211 120.400 -0.020 0.000 2.097 148 K HA -0.105 4.215 4.320 0.000 0.000 0.205 148 K C 2.120 178.677 176.600 -0.071 0.000 1.050 148 K CA 1.144 57.334 56.287 -0.162 0.000 0.938 148 K CB -0.071 32.017 32.500 -0.687 0.000 0.718 148 K HN 0.102 nan 8.250 nan 0.000 0.442 149 N N 0.869 119.528 118.700 -0.068 0.000 2.149 149 N HA -0.164 4.576 4.740 0.000 0.000 0.188 149 N C 1.425 176.931 175.510 -0.006 0.000 1.019 149 N CA 1.467 54.494 53.050 -0.037 0.000 0.857 149 N CB -0.359 38.110 38.487 -0.030 0.000 0.997 149 N HN 0.295 nan 8.380 nan 0.000 0.426 150 A N -0.405 122.423 122.820 0.012 0.000 2.209 150 A HA 0.335 4.655 4.320 0.000 0.000 0.212 150 A C 1.484 179.089 177.584 0.035 0.000 1.158 150 A CA 1.038 53.090 52.037 0.025 0.000 0.742 150 A CB -0.467 18.552 19.000 0.032 0.000 0.790 150 A HN 0.372 nan 8.150 nan 0.000 0.472 151 G N -2.032 106.794 108.800 0.044 0.000 2.132 151 G HA2 -0.164 3.796 3.960 0.000 0.000 0.234 151 G HA3 -0.164 3.796 3.960 0.000 0.000 0.234 151 G C -0.054 174.893 174.900 0.077 0.000 0.989 151 G CA 0.194 45.326 45.100 0.053 0.000 0.676 151 G HN 0.323 nan 8.290 nan 0.000 0.522 152 L N 0.654 121.945 121.223 0.113 0.000 2.475 152 L HA 0.426 4.766 4.340 0.000 0.000 0.253 152 L C 1.459 178.409 176.870 0.134 0.000 1.198 152 L CA 0.373 55.272 54.840 0.098 0.000 0.814 152 L CB 0.445 42.551 42.059 0.077 0.000 1.134 152 L HN 0.091 nan 8.230 nan 0.000 0.478 153 D N -0.132 120.243 120.400 -0.043 0.000 2.348 153 D HA 0.240 4.880 4.640 0.000 0.000 0.211 153 D C 0.678 176.689 176.300 -0.482 0.000 0.998 153 D CA 0.917 54.833 54.000 -0.140 0.000 0.873 153 D CB 0.893 41.587 40.800 -0.177 0.000 0.925 153 D HN 0.625 nan 8.370 nan 0.000 0.524 154 G N -0.233 108.078 108.800 -0.815 0.000 2.323 154 G HA2 0.374 4.335 3.960 0.000 0.000 0.291 154 G HA3 0.374 4.335 3.960 0.000 0.000 0.291 154 G C -1.580 172.848 174.900 -0.787 0.000 1.278 154 G CA -0.176 44.019 45.100 -1.509 0.000 0.860 154 G HN 0.174 nan 8.290 nan 0.000 0.504 155 V N -2.924 116.667 119.914 -0.539 0.000 3.159 155 V HA 0.880 5.000 4.120 0.000 0.000 0.308 155 V C -0.195 175.812 176.094 -0.144 0.000 1.190 155 V CA -1.137 61.044 62.300 -0.199 0.000 1.037 155 V CB 1.413 33.231 31.823 -0.008 0.000 1.060 155 V HN 1.082 nan 8.190 nan 0.000 0.437 156 V N 1.973 121.838 119.914 -0.081 0.000 2.530 156 V HA 0.611 4.732 4.120 0.000 0.000 0.282 156 V C 0.451 176.542 176.094 -0.006 0.000 1.048 156 V CA 0.514 62.796 62.300 -0.030 0.000 0.997 156 V CB 0.636 32.463 31.823 0.007 0.000 0.987 156 V HN 1.465 nan 8.190 nan 0.000 0.477 157 C N 2.933 122.240 119.300 0.010 0.000 3.239 157 C HA 0.846 5.306 4.460 0.000 0.000 0.317 157 C C 0.162 175.168 174.990 0.027 0.000 1.310 157 C CA -0.489 58.542 59.018 0.021 0.000 1.371 157 C CB 1.227 28.984 27.740 0.027 0.000 1.714 157 C HN 0.927 nan 8.230 nan 0.000 0.473 158 S N 1.645 117.360 115.700 0.026 0.000 2.645 158 S HA 0.585 5.056 4.470 0.000 0.000 0.266 158 S C 1.220 175.835 174.600 0.025 0.000 1.258 158 S CA 0.185 58.401 58.200 0.026 0.000 0.990 158 S CB 1.136 64.351 63.200 0.024 0.000 0.967 158 S HN 2.250 nan 8.310 nan 0.000 0.556 159 A N 0.727 123.561 122.820 0.024 0.000 1.940 159 A HA -0.112 4.208 4.320 0.000 0.000 0.219 159 A C 2.177 179.772 177.584 0.019 0.000 1.176 159 A CA 1.771 53.820 52.037 0.021 0.000 0.631 159 A CB -1.139 17.873 19.000 0.020 0.000 0.814 159 A HN 0.824 nan 8.150 nan 0.000 0.446 160 Q N -0.266 119.545 119.800 0.018 0.000 2.167 160 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 160 Q C 1.723 177.733 176.000 0.016 0.000 0.970 160 Q CA 1.735 57.547 55.803 0.016 0.000 0.855 160 Q CB -0.170 28.577 28.738 0.015 0.000 0.911 160 Q HN 0.819 nan 8.270 nan 0.000 0.438 161 E N -0.341 119.871 120.200 0.019 0.000 2.318 161 E HA 0.083 4.433 4.350 0.000 0.000 0.193 161 E C 1.775 178.391 176.600 0.027 0.000 0.998 161 E CA 0.437 56.849 56.400 0.020 0.000 0.859 161 E CB 0.012 29.725 29.700 0.022 0.000 0.812 161 E HN 0.338 nan 8.360 nan 0.000 0.492 162 A N 1.137 123.973 122.820 0.028 0.000 1.859 162 A HA -0.253 4.067 4.320 0.000 0.000 0.217 162 A C 2.336 179.942 177.584 0.037 0.000 1.198 162 A CA 2.010 54.067 52.037 0.033 0.000 0.629 162 A CB -0.726 18.289 19.000 0.024 0.000 0.830 162 A HN 0.149 nan 8.150 nan 0.000 0.446 163 S N -0.673 115.044 115.700 0.029 0.000 2.368 163 S HA -0.122 4.348 4.470 0.000 0.000 0.225 163 S C 1.910 176.534 174.600 0.040 0.000 1.030 163 S CA 1.346 59.564 58.200 0.031 0.000 0.999 163 S CB -0.486 62.727 63.200 0.023 0.000 0.844 163 S HN 0.517 nan 8.310 nan 0.000 0.459 164 L N 1.222 122.466 121.223 0.035 0.000 2.046 164 L HA -0.063 4.277 4.340 0.000 0.000 0.208 164 L C 2.009 178.915 176.870 0.061 0.000 1.077 164 L CA 1.275 56.137 54.840 0.037 0.000 0.747 164 L CB -0.234 41.831 42.059 0.011 0.000 0.896 164 L HN 0.304 nan 8.230 nan 0.000 0.432 165 L N -0.240 121.020 121.223 0.062 0.000 2.056 165 L HA -0.226 4.114 4.340 0.000 0.000 0.207 165 L C 2.641 179.590 176.870 0.131 0.000 1.078 165 L CA 1.184 56.083 54.840 0.098 0.000 0.749 165 L CB -0.518 41.606 42.059 0.109 0.000 0.901 165 L HN 0.236 nan 8.230 nan 0.000 0.433 166 K N 0.592 121.055 120.400 0.105 0.000 2.057 166 K HA -0.247 4.073 4.320 0.000 0.000 0.207 166 K C 2.140 178.787 176.600 0.079 0.000 1.049 166 K CA 1.610 57.955 56.287 0.097 0.000 0.931 166 K CB -0.242 32.296 32.500 0.065 0.000 0.714 166 K HN 0.267 nan 8.250 nan 0.000 0.440 167 Q N -1.036 118.809 119.800 0.074 0.000 2.084 167 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 167 Q C 1.866 177.906 176.000 0.067 0.000 0.978 167 Q CA 1.910 57.750 55.803 0.061 0.000 0.844 167 Q CB -0.242 28.534 28.738 0.063 0.000 0.898 167 Q HN 0.593 nan 8.270 nan 0.000 0.426 168 H N -0.388 118.677 119.070 -0.007 0.000 2.372 168 H HA 0.067 4.623 4.556 0.000 0.000 0.301 168 H C 1.543 176.837 175.328 -0.056 0.000 1.065 168 H CA 1.624 57.656 56.048 -0.028 0.000 1.364 168 H CB 0.212 29.957 29.762 -0.029 0.000 1.406 168 H HN 0.227 nan 8.280 nan 0.000 0.521 169 L N -0.877 120.366 121.223 0.032 0.000 2.554 169 L HA 0.302 4.643 4.340 0.000 0.000 0.225 169 L C 0.625 177.455 176.870 -0.067 0.000 1.104 169 L CA 0.164 54.940 54.840 -0.107 0.000 0.866 169 L CB 0.393 42.320 42.059 -0.220 0.000 1.047 169 L HN 0.492 nan 8.230 nan 0.000 0.468 170 G N 0.480 109.286 108.800 0.010 0.000 2.629 170 G HA2 -0.203 3.758 3.960 0.000 0.000 0.686 170 G HA3 -0.203 3.758 3.960 0.000 0.000 0.686 170 G C 0.136 175.085 174.900 0.081 0.000 1.232 170 G CA -0.097 45.020 45.100 0.029 0.000 0.803 170 G HN 0.120 nan 8.290 nan 0.000 0.638 171 R N 0.045 120.577 120.500 0.053 0.000 2.105 171 R HA -0.080 4.260 4.340 0.000 0.000 0.239 171 R C 1.864 178.203 176.300 0.066 0.000 1.135 171 R CA 2.102 58.233 56.100 0.051 0.000 0.967 171 R CB -0.115 30.201 30.300 0.027 0.000 0.861 171 R HN 0.533 nan 8.270 nan 0.000 0.442 172 E N -0.219 120.030 120.200 0.081 0.000 2.481 172 E HA -0.074 4.277 4.350 0.000 0.000 0.195 172 E C -0.410 176.271 176.600 0.134 0.000 1.047 172 E CA 0.097 56.548 56.400 0.084 0.000 0.867 172 E CB 0.001 29.742 29.700 0.068 0.000 0.858 172 E HN 0.176 nan 8.360 nan 0.000 0.513 173 F N 2.919 122.866 119.950 -0.005 0.000 2.444 173 F HA 0.106 4.633 4.527 0.000 0.000 0.360 173 F C 0.481 176.278 175.800 -0.004 0.000 1.106 173 F CA -0.699 57.297 58.000 -0.008 0.000 1.170 173 F CB 0.445 39.441 39.000 -0.005 0.000 1.113 173 F HN -0.417 nan 8.300 nan 0.000 0.521 174 K N 7.522 127.719 120.400 -0.338 0.000 2.298 174 K HA 0.345 4.666 4.320 0.000 0.000 0.280 174 K C -0.720 175.720 176.600 -0.268 0.000 1.032 174 K CA -0.215 55.940 56.287 -0.220 0.000 0.958 174 K CB 1.101 33.516 32.500 -0.140 0.000 0.978 174 K HN 0.667 nan 8.250 nan 0.000 0.472 175 L N 2.847 124.007 121.223 -0.105 0.000 2.319 175 L HA 0.359 4.699 4.340 0.000 0.000 0.281 175 L C -0.458 176.410 176.870 -0.004 0.000 1.005 175 L CA -1.135 53.666 54.840 -0.065 0.000 0.828 175 L CB 1.688 43.740 42.059 -0.012 0.000 1.227 175 L HN 0.109 nan 8.230 nan 0.000 0.415 176 V N 2.345 122.249 119.914 -0.017 0.000 2.347 176 V HA 0.397 4.517 4.120 0.000 0.000 0.280 176 V C 0.080 176.204 176.094 0.050 0.000 1.021 176 V CA -0.230 62.093 62.300 0.038 0.000 0.847 176 V CB 1.654 33.428 31.823 -0.082 0.000 0.990 176 V HN 0.734 nan 8.190 nan 0.000 0.444 177 T N 8.347 122.949 114.554 0.080 0.000 2.815 177 T HA 0.485 4.835 4.350 0.000 0.000 0.289 177 T C -2.597 172.151 174.700 0.079 0.000 1.000 177 T CA -1.024 61.115 62.100 0.066 0.000 0.958 177 T CB 2.181 71.078 68.868 0.047 0.000 0.944 177 T HN 0.471 nan 8.240 nan 0.000 0.442 178 P HA 0.493 nan 4.420 nan 0.000 0.287 178 P C 0.737 178.064 177.300 0.044 0.000 1.296 178 P CA -0.193 62.946 63.100 0.065 0.000 0.811 178 P CB 0.733 32.469 31.700 0.060 0.000 1.211 179 G N -1.035 107.786 108.800 0.035 0.000 2.148 179 G HA2 -0.178 3.782 3.960 0.000 0.000 0.254 179 G HA3 -0.178 3.782 3.960 0.000 0.000 0.254 179 G C 0.086 175.001 174.900 0.025 0.000 0.981 179 G CA -0.246 44.868 45.100 0.024 0.000 0.670 179 G HN 0.412 nan 8.290 nan 0.000 0.528 180 I N 0.056 120.645 120.570 0.032 0.000 2.532 180 I HA 0.555 4.725 4.170 0.000 0.000 0.292 180 I C 0.786 176.920 176.117 0.028 0.000 1.014 180 I CA -0.725 60.593 61.300 0.030 0.000 1.340 180 I CB 1.461 39.483 38.000 0.036 0.000 1.422 180 I HN 0.236 nan 8.210 nan 0.000 0.528 181 R N 6.764 127.278 120.500 0.024 0.000 2.532 181 R HA 0.466 4.806 4.340 0.000 0.000 0.297 181 R C -2.681 173.633 176.300 0.025 0.000 0.984 181 R CA -1.530 54.584 56.100 0.023 0.000 0.884 181 R CB 2.207 32.517 30.300 0.017 0.000 1.182 181 R HN 0.308 nan 8.270 nan 0.000 0.442 182 P HA 0.066 nan 4.420 nan 0.000 0.271 182 P C -0.416 176.898 177.300 0.024 0.000 1.216 182 P CA -0.027 63.090 63.100 0.028 0.000 0.771 182 P CB 1.098 32.819 31.700 0.035 0.000 0.864 191 R N 0.410 120.915 120.500 0.008 0.000 2.285 191 R HA -0.025 4.315 4.340 0.000 0.000 0.213 191 R C 1.526 177.831 176.300 0.008 0.000 1.068 191 R CA 0.844 56.949 56.100 0.008 0.000 1.004 191 R CB 0.114 30.419 30.300 0.007 0.000 0.873 191 R HN 0.340 nan 8.270 nan 0.000 0.467 192 R N 0.249 120.754 120.500 0.008 0.000 2.189 192 R HA 0.029 4.369 4.340 0.000 0.000 0.223 192 R C 0.491 176.796 176.300 0.009 0.000 1.092 192 R CA 0.755 56.860 56.100 0.008 0.000 0.989 192 R CB 0.050 30.355 30.300 0.007 0.000 0.876 192 R HN 0.128 nan 8.270 nan 0.000 0.457 193 I N 1.320 121.896 120.570 0.010 0.000 2.377 193 I HA 0.165 4.335 4.170 0.000 0.000 0.293 193 I C 0.307 176.432 176.117 0.013 0.000 0.987 193 I CA -0.601 60.706 61.300 0.012 0.000 1.185 193 I CB 1.737 39.744 38.000 0.012 0.000 1.341 193 I HN -0.092 nan 8.210 nan 0.000 0.455 194 M N 4.641 124.249 119.600 0.014 0.000 2.252 194 M HA 0.104 4.584 4.480 0.000 0.000 0.333 194 M C 0.654 176.965 176.300 0.017 0.000 1.111 194 M CA 0.197 55.506 55.300 0.015 0.000 1.140 194 M CB 0.614 33.223 32.600 0.015 0.000 1.538 194 M HN 0.671 nan 8.290 nan 0.000 0.448 195 T N -0.138 114.426 114.554 0.016 0.000 2.847 195 T HA 0.287 4.637 4.350 0.000 0.000 0.279 195 T C -2.163 172.549 174.700 0.019 0.000 0.984 195 T CA -1.691 60.420 62.100 0.018 0.000 0.988 195 T CB 0.741 69.618 68.868 0.016 0.000 1.040 195 T HN 0.364 nan 8.240 nan 0.000 0.528 196 P HA -0.068 nan 4.420 nan 0.000 0.215 196 P C 1.738 179.046 177.300 0.014 0.000 1.157 196 P CA 1.734 64.847 63.100 0.023 0.000 0.868 196 P CB -0.378 31.338 31.700 0.028 0.000 0.788 197 A N -0.461 122.366 122.820 0.012 0.000 1.908 197 A HA -0.284 4.036 4.320 0.000 0.000 0.218 197 A C 2.241 179.828 177.584 0.005 0.000 1.181 197 A CA 1.761 53.802 52.037 0.007 0.000 0.627 197 A CB -1.382 17.622 19.000 0.007 0.000 0.818 197 A HN 0.218 nan 8.150 nan 0.000 0.445 198 Q N -0.834 118.971 119.800 0.008 0.000 2.119 198 Q HA -0.069 4.272 4.340 0.000 0.000 0.201 198 Q C 2.412 178.416 176.000 0.008 0.000 0.972 198 Q CA 1.327 57.135 55.803 0.008 0.000 0.847 198 Q CB -0.339 28.405 28.738 0.010 0.000 0.903 198 Q HN 0.703 nan 8.270 nan 0.000 0.433 199 A N 0.837 123.663 122.820 0.010 0.000 1.872 199 A HA -0.134 4.186 4.320 0.000 0.000 0.214 199 A C 1.977 179.562 177.584 0.001 0.000 1.187 199 A CA 0.882 52.925 52.037 0.010 0.000 0.614 199 A CB -0.370 18.640 19.000 0.017 0.000 0.826 199 A HN 0.224 nan 8.150 nan 0.000 0.442 200 I N 0.277 120.844 120.570 -0.005 0.000 2.226 200 I HA -0.250 3.920 4.170 0.000 0.000 0.245 200 I C 2.897 179.004 176.117 -0.016 0.000 1.100 200 I CA 1.518 62.806 61.300 -0.020 0.000 1.374 200 I CB -1.566 36.418 38.000 -0.026 0.000 1.057 200 I HN 0.366 nan 8.210 nan 0.000 0.413 201 A N 0.148 122.964 122.820 -0.007 0.000 1.972 201 A HA -0.143 4.177 4.320 0.000 0.000 0.219 201 A C 2.459 180.042 177.584 -0.001 0.000 1.169 201 A CA 1.833 53.867 52.037 -0.004 0.000 0.635 201 A CB -0.615 18.385 19.000 -0.000 0.000 0.810 201 A HN 0.431 nan 8.150 nan 0.000 0.446 202 S N -1.926 113.775 115.700 0.002 0.000 2.522 202 S HA 0.319 4.789 4.470 0.000 0.000 0.227 202 S C 1.400 176.005 174.600 0.008 0.000 0.986 202 S CA 0.978 59.183 58.200 0.007 0.000 0.929 202 S CB 0.180 63.386 63.200 0.010 0.000 0.769 202 S HN 1.488 nan 8.310 nan 0.000 0.529 203 G N 0.634 109.435 108.800 0.001 0.000 2.260 203 G HA2 -0.171 3.790 3.960 0.000 0.000 0.179 203 G HA3 -0.171 3.790 3.960 0.000 0.000 0.179 203 G C 0.078 174.972 174.900 -0.011 0.000 1.002 203 G CA -0.231 44.869 45.100 0.000 0.000 0.677 203 G HN 0.387 nan 8.290 nan 0.000 0.486 204 S N 1.104 116.795 115.700 -0.014 0.000 2.549 204 S HA 0.335 4.805 4.470 0.000 0.000 0.286 204 S C 0.777 175.331 174.600 -0.077 0.000 1.314 204 S CA 0.176 58.363 58.200 -0.022 0.000 1.062 204 S CB 1.184 64.383 63.200 -0.002 0.000 0.865 204 S HN 0.310 nan 8.310 nan 0.000 0.498 205 D N 0.533 120.862 120.400 -0.119 0.000 2.324 205 D HA 0.102 4.742 4.640 0.000 0.000 0.212 205 D C -0.415 175.507 176.300 -0.631 0.000 0.984 205 D CA 1.111 54.914 54.000 -0.329 0.000 0.885 205 D CB 0.317 40.943 40.800 -0.289 0.000 0.996 205 D HN 0.496 nan 8.370 nan 0.000 0.505 206 Y N -0.220 120.094 120.300 0.024 0.000 2.553 206 Y HA 0.464 5.015 4.550 0.000 0.000 0.347 206 Y C -0.347 175.581 175.900 0.047 0.000 1.019 206 Y CA -0.847 57.286 58.100 0.054 0.000 1.032 206 Y CB 1.908 40.425 38.460 0.095 0.000 1.284 206 Y HN -0.337 nan 8.280 nan 0.000 0.466 207 L N 3.045 124.399 121.223 0.218 0.000 2.333 207 L HA 0.631 4.971 4.340 0.000 0.000 0.280 207 L C -1.038 175.932 176.870 0.167 0.000 1.004 207 L CA -1.118 53.810 54.840 0.147 0.000 0.820 207 L CB 1.674 43.793 42.059 0.099 0.000 1.247 207 L HN 0.309 nan 8.230 nan 0.000 0.416 208 V N 5.136 125.140 119.914 0.151 0.000 2.364 208 V HA 0.421 4.541 4.120 0.000 0.000 0.272 208 V C 0.139 176.292 176.094 0.097 0.000 1.036 208 V CA -0.083 62.307 62.300 0.151 0.000 0.880 208 V CB 1.281 33.208 31.823 0.172 0.000 0.991 208 V HN 0.502 nan 8.190 nan 0.000 0.460 209 I N 3.814 124.437 120.570 0.088 0.000 2.498 209 I HA 0.617 4.787 4.170 0.000 0.000 0.290 209 I C 0.915 177.050 176.117 0.030 0.000 1.032 209 I CA -0.261 61.073 61.300 0.057 0.000 1.073 209 I CB 2.110 40.150 38.000 0.066 0.000 1.251 209 I HN 0.664 nan 8.210 nan 0.000 0.426 210 G N 4.281 113.077 108.800 -0.006 0.000 2.754 210 G HA2 0.168 4.128 3.960 0.000 0.000 0.210 210 G HA3 0.168 4.128 3.960 0.000 0.000 0.210 210 G C 1.095 175.943 174.900 -0.087 0.000 2.092 210 G CA -0.171 44.892 45.100 -0.061 0.000 0.766 210 G HN 0.524 nan 8.290 nan 0.000 0.745 211 R N 1.036 121.480 120.500 -0.093 0.000 2.139 211 R HA -0.086 4.254 4.340 0.000 0.000 0.243 211 R C -0.346 175.928 176.300 -0.043 0.000 1.145 211 R CA 1.609 57.653 56.100 -0.092 0.000 0.976 211 R CB -0.979 29.271 30.300 -0.082 0.000 0.866 211 R HN 0.284 nan 8.270 nan 0.000 0.449 212 P HA -0.114 nan 4.420 nan 0.000 0.222 212 P C 0.928 178.252 177.300 0.039 0.000 1.147 212 P CA 1.282 64.391 63.100 0.014 0.000 0.790 212 P CB 0.106 31.820 31.700 0.022 0.000 0.780 213 I N -1.839 118.757 120.570 0.043 0.000 2.947 213 I HA -0.068 4.102 4.170 0.000 0.000 0.263 213 I C 2.179 178.362 176.117 0.110 0.000 1.130 213 I CA 1.324 62.691 61.300 0.112 0.000 1.448 213 I CB -1.006 37.090 38.000 0.161 0.000 1.222 213 I HN -0.048 nan 8.210 nan 0.000 0.453 214 T N -1.546 112.948 114.554 -0.101 0.000 2.962 214 T HA -0.111 4.239 4.350 0.000 0.000 0.270 214 T C 1.577 176.217 174.700 -0.100 0.000 1.088 214 T CA 0.917 62.807 62.100 -0.349 0.000 1.127 214 T CB -0.114 68.389 68.868 -0.608 0.000 0.883 214 T HN 0.182 nan 8.240 nan 0.000 0.493 215 Q N 0.713 120.487 119.800 -0.044 0.000 2.280 215 Q HA 0.506 4.846 4.340 0.000 0.000 0.201 215 Q C 0.692 176.707 176.000 0.025 0.000 0.890 215 Q CA 0.008 55.805 55.803 -0.010 0.000 0.947 215 Q CB 0.444 29.162 28.738 -0.033 0.000 1.081 215 Q HN 0.729 nan 8.270 nan 0.000 0.502 216 A N 0.352 123.208 122.820 0.061 0.000 2.371 216 A HA 0.518 4.839 4.320 0.000 0.000 0.257 216 A C 1.275 178.870 177.584 0.017 0.000 1.089 216 A CA 0.492 52.564 52.037 0.058 0.000 0.794 216 A CB 0.612 19.671 19.000 0.098 0.000 1.029 216 A HN 0.265 nan 8.150 nan 0.000 0.488 217 A N 1.212 123.999 122.820 -0.055 0.000 1.933 217 A HA -0.029 4.292 4.320 0.000 0.000 0.218 217 A C 0.857 178.123 177.584 -0.530 0.000 1.175 217 A CA 1.251 53.130 52.037 -0.265 0.000 0.628 217 A CB -0.356 18.482 19.000 -0.270 0.000 0.814 217 A HN 0.790 nan 8.150 nan 0.000 0.444 218 H N -1.469 117.639 119.070 0.063 0.000 2.607 218 H HA 0.204 4.760 4.556 0.000 0.000 0.248 218 H C -2.200 173.169 175.328 0.068 0.000 1.355 218 H CA -1.538 54.542 56.048 0.054 0.000 1.524 218 H CB 0.848 30.631 29.762 0.036 0.000 1.563 218 H HN 0.287 nan 8.280 nan 0.000 0.509 219 P HA -0.185 nan 4.420 nan 0.000 0.218 219 P C 1.558 178.933 177.300 0.124 0.000 1.149 219 P CA 1.127 64.332 63.100 0.175 0.000 0.817 219 P CB 0.500 32.361 31.700 0.268 0.000 0.785 220 E N 0.570 120.823 120.200 0.087 0.000 2.150 220 E HA -0.090 4.260 4.350 0.000 0.000 0.193 220 E C 1.830 178.469 176.600 0.065 0.000 0.985 220 E CA 1.127 57.563 56.400 0.059 0.000 0.814 220 E CB -1.431 28.290 29.700 0.034 0.000 0.752 220 E HN 0.101 nan 8.360 nan 0.000 0.466 221 V N 1.441 121.406 119.914 0.086 0.000 2.379 221 V HA -0.178 3.942 4.120 0.000 0.000 0.245 221 V C 2.748 178.883 176.094 0.068 0.000 1.044 221 V CA 1.317 63.655 62.300 0.062 0.000 1.036 221 V CB -0.251 31.606 31.823 0.056 0.000 0.664 221 V HN 0.101 nan 8.190 nan 0.000 0.453 222 V N -0.078 119.891 119.914 0.092 0.000 2.295 222 V HA -0.276 3.845 4.120 0.000 0.000 0.246 222 V C 2.342 178.480 176.094 0.074 0.000 1.049 222 V CA 2.020 64.370 62.300 0.083 0.000 1.024 222 V CB -0.562 31.320 31.823 0.099 0.000 0.648 222 V HN 0.429 nan 8.190 nan 0.000 0.447 223 L N -0.229 121.043 121.223 0.082 0.000 2.012 223 L HA -0.233 4.107 4.340 0.000 0.000 0.210 223 L C 2.652 179.553 176.870 0.052 0.000 1.073 223 L CA 2.117 57.001 54.840 0.074 0.000 0.748 223 L CB -0.556 41.552 42.059 0.082 0.000 0.891 223 L HN 0.437 nan 8.230 nan 0.000 0.431 224 E N 0.240 120.465 120.200 0.043 0.000 2.085 224 E HA -0.259 4.091 4.350 0.000 0.000 0.194 224 E C 1.981 178.597 176.600 0.025 0.000 0.994 224 E CA 1.456 57.873 56.400 0.028 0.000 0.801 224 E CB 0.092 29.804 29.700 0.019 0.000 0.743 224 E HN 0.512 nan 8.360 nan 0.000 0.453 225 E N 0.198 120.416 120.200 0.030 0.000 2.072 225 E HA -0.166 4.184 4.350 0.000 0.000 0.191 225 E C 2.230 178.846 176.600 0.027 0.000 0.985 225 E CA 1.101 57.517 56.400 0.027 0.000 0.801 225 E CB -0.054 29.664 29.700 0.030 0.000 0.750 225 E HN 0.368 nan 8.360 nan 0.000 0.452 226 I N 1.666 122.257 120.570 0.035 0.000 2.179 226 I HA -0.277 3.893 4.170 0.000 0.000 0.242 226 I C 2.037 178.171 176.117 0.028 0.000 1.088 226 I CA 0.814 62.135 61.300 0.035 0.000 1.357 226 I CB -0.314 37.713 38.000 0.046 0.000 1.051 226 I HN 0.085 nan 8.210 nan 0.000 0.409 227 N N 0.579 119.296 118.700 0.028 0.000 2.104 227 N HA -0.145 4.595 4.740 0.000 0.000 0.190 227 N C 2.003 177.520 175.510 0.012 0.000 1.024 227 N CA 1.524 54.586 53.050 0.020 0.000 0.853 227 N CB -0.368 38.131 38.487 0.020 0.000 1.008 227 N HN 0.220 nan 8.380 nan 0.000 0.424 228 S N 0.308 116.015 115.700 0.012 0.000 2.402 228 S HA -0.087 4.384 4.470 0.000 0.000 0.229 228 S C 2.049 176.654 174.600 0.007 0.000 1.021 228 S CA 1.171 59.375 58.200 0.008 0.000 0.974 228 S CB -0.249 62.956 63.200 0.007 0.000 0.800 228 S HN 0.589 nan 8.310 nan 0.000 0.484 229 S N 1.364 117.070 115.700 0.010 0.000 2.515 229 S HA 0.135 4.605 4.470 0.000 0.000 0.231 229 S C 1.401 176.004 174.600 0.006 0.000 0.987 229 S CA 0.433 58.638 58.200 0.009 0.000 0.936 229 S CB -0.469 62.739 63.200 0.013 0.000 0.766 229 S HN 0.461 nan 8.310 nan 0.000 0.528 230 L N 1.300 122.525 121.223 0.005 0.000 2.592 230 L HA 0.368 4.708 4.340 0.000 0.000 0.227 230 L C 1.051 177.918 176.870 -0.005 0.000 1.127 230 L CA 0.029 54.868 54.840 -0.001 0.000 0.884 230 L CB -0.249 41.808 42.059 -0.003 0.000 1.065 230 L HN 0.337 nan 8.230 nan 0.000 0.457 231 V N 0.000 119.913 119.914 -0.002 0.000 2.409 231 V HA 0.000 4.120 4.120 0.000 0.000 0.244 231 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 231 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556