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 1ad2_1_A DATA FIRST_RESID 5 DATA SEQUENCE KRYRALLEKV DPNKIYTIDE AAHLVKELAT AKFDETVEVH AKLGIDPRRS DATA SEQUENCE DQNVRGTVSL PHGLGKQVRV LAIAKGEKIK EAEEAGADYV GGEEIIQKIL DATA SEQUENCE DGWMDFDAVV ATPDVMGAVG SKLGRILGPR GLLPNPKAGT VGFNIGEIIR DATA SEQUENCE EIKAGRIEFR NDKTGAIHAP VGKACFPPEK LADNIRAFIR ALEAHKPEGA DATA SEQUENCE KGTFLRSVYV TTTMGPSVRI NPHS 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.181 176.600 -0.699 0.000 0.988 5 K CA 0.000 56.016 56.287 -0.452 0.000 0.838 5 K CB 0.000 32.407 32.500 -0.154 0.000 1.064 6 R N 3.958 123.647 120.500 -1.352 0.000 2.416 6 R HA 0.075 4.413 4.340 -0.003 0.000 0.247 6 R C -1.434 174.484 176.300 -0.636 0.000 1.178 6 R CA 0.145 55.801 56.100 -0.740 0.000 1.278 6 R CB 0.209 30.214 30.300 -0.492 0.000 1.386 6 R HN 0.629 nan 8.270 nan 0.000 0.765 7 Y N -2.656 117.627 120.300 -0.028 0.000 3.154 7 Y HA 0.282 4.831 4.550 -0.003 0.000 0.278 7 Y C 0.870 176.756 175.900 -0.024 0.000 1.049 7 Y CA -0.866 57.216 58.100 -0.030 0.000 1.287 7 Y CB -0.960 37.480 38.460 -0.033 0.000 1.298 7 Y HN -0.047 nan 8.280 nan 0.000 0.620 8 R N 1.529 122.121 120.500 0.154 0.000 2.153 8 R HA 0.163 4.501 4.340 -0.003 0.000 0.218 8 R C 1.694 178.030 176.300 0.060 0.000 1.072 8 R CA 1.301 57.464 56.100 0.105 0.000 0.990 8 R CB 0.042 30.380 30.300 0.063 0.000 0.889 8 R HN 0.449 nan 8.270 nan 0.000 0.452 9 A N 0.607 123.452 122.820 0.042 0.000 2.021 9 A HA -0.036 4.282 4.320 -0.003 0.000 0.216 9 A C 1.896 179.497 177.584 0.027 0.000 1.163 9 A CA 0.377 52.428 52.037 0.023 0.000 0.676 9 A CB -0.164 18.839 19.000 0.005 0.000 0.818 9 A HN 0.253 nan 8.150 nan 0.000 0.453 10 L N -0.975 120.275 121.223 0.044 0.000 2.109 10 L HA 0.055 4.394 4.340 -0.003 0.000 0.207 10 L C 2.021 178.909 176.870 0.031 0.000 1.086 10 L CA 1.294 56.157 54.840 0.039 0.000 0.760 10 L CB -0.517 41.584 42.059 0.070 0.000 0.910 10 L HN 0.305 nan 8.230 nan 0.000 0.437 11 L N -1.051 120.196 121.223 0.041 0.000 2.395 11 L HA -0.083 4.255 4.340 -0.003 0.000 0.218 11 L C 2.178 179.064 176.870 0.025 0.000 1.130 11 L CA 1.023 55.877 54.840 0.023 0.000 0.826 11 L CB -0.386 41.684 42.059 0.019 0.000 0.941 11 L HN 0.293 nan 8.230 nan 0.000 0.451 12 E N -0.820 119.397 120.200 0.028 0.000 2.299 12 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 12 E C 1.707 178.328 176.600 0.034 0.000 0.998 12 E CA 0.417 56.834 56.400 0.028 0.000 0.851 12 E CB 0.131 29.845 29.700 0.023 0.000 0.795 12 E HN 0.390 nan 8.360 nan 0.000 0.492 13 K N 0.302 120.721 120.400 0.032 0.000 2.418 13 K HA 0.066 4.384 4.320 -0.003 0.000 0.195 13 K C -0.070 176.568 176.600 0.063 0.000 1.035 13 K CA 0.247 56.557 56.287 0.039 0.000 1.003 13 K CB 0.775 33.287 32.500 0.020 0.000 0.793 13 K HN -0.107 nan 8.250 nan 0.000 0.494 14 V N 1.977 121.929 119.914 0.063 0.000 2.417 14 V HA 0.098 4.216 4.120 -0.003 0.000 0.291 14 V C -0.766 175.416 176.094 0.146 0.000 1.024 14 V CA -1.178 61.185 62.300 0.105 0.000 0.861 14 V CB 1.545 33.387 31.823 0.033 0.000 0.985 14 V HN 0.053 nan 8.190 nan 0.000 0.436 15 D N 7.389 127.936 120.400 0.245 0.000 2.313 15 D HA 0.300 4.938 4.640 -0.003 0.000 0.239 15 D C -1.124 175.277 176.300 0.168 0.000 1.142 15 D CA -2.067 52.019 54.000 0.144 0.000 0.847 15 D CB 2.078 42.919 40.800 0.067 0.000 1.082 15 D HN 0.272 nan 8.370 nan 0.000 0.480 16 P HA -0.048 nan 4.420 nan 0.000 0.226 16 P C 0.228 177.578 177.300 0.083 0.000 1.153 16 P CA 0.537 63.696 63.100 0.098 0.000 0.777 16 P CB 0.514 32.246 31.700 0.054 0.000 0.794 17 N N -0.098 118.631 118.700 0.048 0.000 2.235 17 N HA 0.046 4.785 4.740 -0.003 0.000 0.209 17 N C 0.477 175.977 175.510 -0.015 0.000 1.122 17 N CA 0.026 53.087 53.050 0.020 0.000 0.845 17 N CB 0.818 39.308 38.487 0.005 0.000 1.004 17 N HN 0.308 nan 8.380 nan 0.000 0.499 18 K N 1.574 121.954 120.400 -0.033 0.000 2.185 18 K HA 0.294 4.612 4.320 -0.003 0.000 0.269 18 K C -0.636 175.886 176.600 -0.129 0.000 0.987 18 K CA -0.505 55.676 56.287 -0.175 0.000 0.865 18 K CB 1.071 33.320 32.500 -0.419 0.000 1.090 18 K HN -0.194 nan 8.250 nan 0.000 0.450 19 I N 5.732 126.225 120.570 -0.128 0.000 2.291 19 I HA 0.140 4.308 4.170 -0.003 0.000 0.290 19 I C -0.393 175.691 176.117 -0.055 0.000 1.050 19 I CA -0.495 60.786 61.300 -0.032 0.000 1.245 19 I CB -0.401 37.578 38.000 -0.036 0.000 1.405 19 I HN 0.574 nan 8.210 nan 0.000 0.478 20 Y N 3.996 124.288 120.300 -0.013 0.000 2.301 20 Y HA 0.237 4.785 4.550 -0.003 0.000 0.328 20 Y C 1.655 177.555 175.900 0.000 0.000 1.242 20 Y CA -0.297 57.804 58.100 0.001 0.000 1.323 20 Y CB 0.669 39.137 38.460 0.013 0.000 1.266 20 Y HN 0.576 nan 8.280 nan 0.000 0.527 21 T N -1.475 113.185 114.554 0.176 0.000 2.849 21 T HA 0.262 4.611 4.350 -0.003 0.000 0.284 21 T C 1.193 175.968 174.700 0.125 0.000 1.004 21 T CA -0.561 61.606 62.100 0.112 0.000 1.021 21 T CB 0.600 69.521 68.868 0.089 0.000 1.013 21 T HN 0.615 nan 8.240 nan 0.000 0.527 22 I N 0.513 121.134 120.570 0.085 0.000 2.264 22 I HA -0.167 4.002 4.170 -0.003 0.000 0.248 22 I C 2.209 178.378 176.117 0.086 0.000 1.111 22 I CA 1.385 62.728 61.300 0.072 0.000 1.382 22 I CB -0.295 37.739 38.000 0.056 0.000 1.060 22 I HN 0.716 nan 8.210 nan 0.000 0.418 23 D N 0.570 121.038 120.400 0.114 0.000 2.117 23 D HA -0.158 4.480 4.640 -0.003 0.000 0.198 23 D C 2.054 178.519 176.300 0.275 0.000 0.982 23 D CA 1.172 55.272 54.000 0.167 0.000 0.828 23 D CB -0.112 40.792 40.800 0.174 0.000 0.967 23 D HN 0.453 nan 8.370 nan 0.000 0.464 24 E N 0.876 121.208 120.200 0.221 0.000 2.077 24 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 24 E C 2.144 178.845 176.600 0.169 0.000 0.989 24 E CA 0.887 57.431 56.400 0.240 0.000 0.800 24 E CB -0.013 29.863 29.700 0.293 0.000 0.746 24 E HN 0.148 nan 8.360 nan 0.000 0.452 25 A N 1.466 124.338 122.820 0.086 0.000 1.933 25 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 25 A C 2.387 179.950 177.584 -0.036 0.000 1.175 25 A CA 1.611 53.611 52.037 -0.062 0.000 0.628 25 A CB -0.591 18.379 19.000 -0.051 0.000 0.814 25 A HN 0.293 nan 8.150 nan 0.000 0.444 26 A N -0.737 122.079 122.820 -0.006 0.000 1.933 26 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 26 A C 1.948 179.453 177.584 -0.132 0.000 1.175 26 A CA 1.983 53.972 52.037 -0.080 0.000 0.628 26 A CB -0.809 18.120 19.000 -0.117 0.000 0.814 26 A HN 0.697 nan 8.150 nan 0.000 0.444 27 H N -1.597 117.472 119.070 -0.001 0.000 2.372 27 H HA 0.029 4.583 4.556 -0.003 0.000 0.301 27 H C 1.907 177.224 175.328 -0.019 0.000 1.065 27 H CA 1.365 57.413 56.048 0.000 0.000 1.364 27 H CB -0.124 29.647 29.762 0.015 0.000 1.406 27 H HN 0.389 nan 8.280 nan 0.000 0.521 28 L N 0.128 121.398 121.223 0.078 0.000 2.046 28 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 28 L C 2.216 179.056 176.870 -0.050 0.000 1.077 28 L CA 1.110 55.942 54.840 -0.013 0.000 0.747 28 L CB -0.646 41.340 42.059 -0.122 0.000 0.896 28 L HN 0.152 nan 8.230 nan 0.000 0.432 29 V N -0.228 119.644 119.914 -0.069 0.000 2.469 29 V HA -0.316 3.803 4.120 -0.003 0.000 0.251 29 V C 2.554 178.618 176.094 -0.051 0.000 1.064 29 V CA 1.892 64.150 62.300 -0.071 0.000 1.066 29 V CB -0.474 31.306 31.823 -0.072 0.000 0.667 29 V HN 0.536 nan 8.190 nan 0.000 0.461 30 K N -0.419 119.960 120.400 -0.036 0.000 2.211 30 K HA -0.151 4.167 4.320 -0.003 0.000 0.203 30 K C 1.728 178.315 176.600 -0.022 0.000 1.050 30 K CA 1.492 57.763 56.287 -0.026 0.000 0.945 30 K CB -0.100 32.392 32.500 -0.013 0.000 0.732 30 K HN 0.597 nan 8.250 nan 0.000 0.451 31 E N 0.471 120.662 120.200 -0.015 0.000 2.502 31 E HA 0.001 4.349 4.350 -0.003 0.000 0.194 31 E C 1.359 177.944 176.600 -0.025 0.000 1.062 31 E CA 0.224 56.615 56.400 -0.014 0.000 0.867 31 E CB 0.196 29.895 29.700 -0.001 0.000 0.888 31 E HN 0.238 nan 8.360 nan 0.000 0.510 32 L N -0.341 120.860 121.223 -0.036 0.000 2.556 32 L HA 0.242 4.580 4.340 -0.003 0.000 0.226 32 L C 1.688 178.530 176.870 -0.046 0.000 1.089 32 L CA -0.016 54.801 54.840 -0.039 0.000 0.864 32 L CB 0.268 42.297 42.059 -0.049 0.000 1.067 32 L HN -0.008 nan 8.230 nan 0.000 0.477 33 A N -0.073 122.716 122.820 -0.053 0.000 2.648 33 A HA 0.171 4.489 4.320 -0.003 0.000 0.269 33 A C 0.562 178.094 177.584 -0.087 0.000 1.392 33 A CA -0.041 51.954 52.037 -0.070 0.000 1.019 33 A CB -0.821 18.141 19.000 -0.064 0.000 1.009 33 A HN 0.143 nan 8.150 nan 0.000 0.565 34 T N 1.863 116.372 114.554 -0.076 0.000 3.781 34 T HA 0.524 4.873 4.350 -0.003 0.000 0.286 34 T C 0.321 174.951 174.700 -0.116 0.000 1.277 34 T CA 0.787 62.837 62.100 -0.083 0.000 1.136 34 T CB -0.285 68.548 68.868 -0.057 0.000 1.202 34 T HN 0.634 nan 8.240 nan 0.000 0.884 35 A N 2.354 125.068 122.820 -0.177 0.000 2.524 35 A HA 0.831 5.149 4.320 -0.003 0.000 0.289 35 A C -0.578 176.784 177.584 -0.370 0.000 1.248 35 A CA -1.061 50.822 52.037 -0.257 0.000 0.712 35 A CB 0.989 19.812 19.000 -0.295 0.000 1.312 35 A HN 0.335 nan 8.150 nan 0.000 0.441 36 K N 0.093 120.192 120.400 -0.503 0.000 2.276 36 K HA 0.523 4.841 4.320 -0.003 0.000 0.259 36 K C 0.230 176.220 176.600 -1.015 0.000 1.001 36 K CA 0.894 56.860 56.287 -0.534 0.000 0.927 36 K CB -0.527 31.775 32.500 -0.329 0.000 0.969 36 K HN 1.316 nan 8.250 nan 0.000 0.490 37 F N -2.343 117.589 119.950 -0.031 0.000 1.422 37 F HA -0.315 4.211 4.527 -0.002 0.000 0.095 37 F C -0.106 175.673 175.800 -0.035 0.000 0.130 37 F CA 0.114 58.093 58.000 -0.036 0.000 0.341 37 F CB -1.107 37.867 39.000 -0.043 0.000 1.150 37 F HN 0.509 nan 8.300 nan 0.000 0.649 38 D N 1.344 121.965 120.400 0.368 0.000 2.396 38 D HA 0.269 4.907 4.640 -0.003 0.000 0.225 38 D C -0.517 175.947 176.300 0.273 0.000 1.121 38 D CA -0.163 53.955 54.000 0.196 0.000 0.853 38 D CB 0.615 41.483 40.800 0.112 0.000 1.043 38 D HN 0.572 nan 8.370 nan 0.000 0.500 39 E N 1.526 121.813 120.200 0.144 0.000 2.360 39 E HA 0.128 4.476 4.350 -0.003 0.000 0.269 39 E C -0.342 176.276 176.600 0.031 0.000 1.022 39 E CA -0.111 56.364 56.400 0.126 0.000 0.887 39 E CB 0.624 30.327 29.700 0.005 0.000 0.990 39 E HN 0.252 nan 8.360 nan 0.000 0.426 40 T N 3.067 117.638 114.554 0.029 0.000 2.851 40 T HA 0.212 4.560 4.350 -0.003 0.000 0.298 40 T C -0.469 174.191 174.700 -0.067 0.000 0.977 40 T CA -0.568 61.502 62.100 -0.051 0.000 1.126 40 T CB 0.797 69.643 68.868 -0.038 0.000 0.916 40 T HN 0.165 nan 8.240 nan 0.000 0.529 41 V N 4.495 124.333 119.914 -0.126 0.000 2.427 41 V HA 0.399 4.517 4.120 -0.003 0.000 0.286 41 V C 0.215 176.248 176.094 -0.101 0.000 1.034 41 V CA -0.577 61.660 62.300 -0.106 0.000 0.893 41 V CB 1.399 33.138 31.823 -0.141 0.000 0.982 41 V HN 0.857 nan 8.190 nan 0.000 0.452 42 E N 2.858 123.031 120.200 -0.046 0.000 2.336 42 E HA 0.684 5.032 4.350 -0.003 0.000 0.267 42 E C -1.614 174.981 176.600 -0.009 0.000 0.906 42 E CA -0.848 55.504 56.400 -0.080 0.000 0.781 42 E CB 2.890 32.549 29.700 -0.068 0.000 1.261 42 E HN 0.372 nan 8.360 nan 0.000 0.436 43 V N 2.114 121.951 119.914 -0.128 0.000 2.513 43 V HA 0.324 4.442 4.120 -0.003 0.000 0.299 43 V C -0.476 175.622 176.094 0.007 0.000 1.035 43 V CA -0.634 61.688 62.300 0.035 0.000 0.889 43 V CB 1.369 33.240 31.823 0.081 0.000 0.988 43 V HN 0.599 nan 8.190 nan 0.000 0.440 44 H N 2.458 121.621 119.070 0.155 0.000 2.637 44 H HA 0.826 5.380 4.556 -0.003 0.000 0.363 44 H C -0.380 175.090 175.328 0.237 0.000 1.131 44 H CA -0.502 55.665 56.048 0.198 0.000 1.183 44 H CB 2.505 32.330 29.762 0.105 0.000 1.637 44 H HN 0.788 nan 8.280 nan 0.000 0.531 45 A N 2.368 125.363 122.820 0.292 0.000 2.515 45 A HA 0.475 4.793 4.320 -0.003 0.000 0.298 45 A C -1.017 176.629 177.584 0.104 0.000 1.059 45 A CA -0.864 51.262 52.037 0.148 0.000 0.698 45 A CB 1.772 20.767 19.000 -0.008 0.000 1.289 45 A HN 0.623 nan 8.150 nan 0.000 0.404 46 K N 1.524 121.964 120.400 0.067 0.000 2.263 46 K HA 0.600 4.918 4.320 -0.003 0.000 0.272 46 K C -0.988 175.564 176.600 -0.080 0.000 1.033 46 K CA 0.035 56.343 56.287 0.035 0.000 0.884 46 K CB 1.049 33.599 32.500 0.082 0.000 1.107 46 K HN 0.599 nan 8.250 nan 0.000 0.460 47 L N 1.157 122.313 121.223 -0.112 0.000 2.343 47 L HA 0.424 4.763 4.340 -0.003 0.000 0.275 47 L C 1.072 177.900 176.870 -0.071 0.000 1.056 47 L CA -0.862 53.836 54.840 -0.236 0.000 0.804 47 L CB 1.446 43.340 42.059 -0.275 0.000 1.203 47 L HN 0.718 nan 8.230 nan 0.000 0.440 48 G N 3.564 112.352 108.800 -0.019 0.000 3.209 48 G HA2 0.485 4.443 3.960 -0.003 0.000 0.274 48 G HA3 0.485 4.443 3.960 -0.003 0.000 0.274 48 G C -0.208 174.795 174.900 0.172 0.000 0.850 48 G CA -0.077 45.082 45.100 0.098 0.000 1.907 48 G HN 0.538 nan 8.290 nan 0.000 0.591 49 I N -2.681 117.967 120.570 0.131 0.000 3.174 49 I HA 0.624 4.792 4.170 -0.003 0.000 0.313 49 I C -1.621 174.549 176.117 0.089 0.000 1.155 49 I CA -1.458 59.925 61.300 0.138 0.000 0.977 49 I CB 2.739 40.849 38.000 0.183 0.000 1.248 49 I HN -0.056 nan 8.210 nan 0.000 0.453 50 D N 4.491 124.937 120.400 0.078 0.000 2.412 50 D HA 0.341 4.979 4.640 -0.003 0.000 0.224 50 D C -1.686 174.649 176.300 0.059 0.000 1.093 50 D CA -2.494 51.541 54.000 0.058 0.000 0.850 50 D CB 1.583 42.411 40.800 0.048 0.000 1.046 50 D HN 0.368 nan 8.370 nan 0.000 0.507 51 P HA -0.094 nan 4.420 nan 0.000 0.225 51 P C 0.844 178.171 177.300 0.044 0.000 1.148 51 P CA 0.534 63.667 63.100 0.054 0.000 0.779 51 P CB 0.426 32.156 31.700 0.050 0.000 0.780 52 R N -0.777 119.746 120.500 0.038 0.000 2.310 52 R HA 0.153 4.491 4.340 -0.003 0.000 0.202 52 R C 0.986 177.305 176.300 0.031 0.000 0.933 52 R CA -0.009 56.110 56.100 0.032 0.000 1.054 52 R CB 0.059 30.375 30.300 0.027 0.000 0.985 52 R HN 0.131 nan 8.270 nan 0.000 0.489 53 R N 0.143 120.664 120.500 0.036 0.000 2.229 53 R HA 0.192 4.530 4.340 -0.003 0.000 0.332 53 R C 0.533 176.854 176.300 0.036 0.000 0.989 53 R CA -0.185 55.935 56.100 0.033 0.000 0.842 53 R CB 1.517 31.838 30.300 0.035 0.000 1.119 53 R HN 0.023 nan 8.270 nan 0.000 0.456 54 S N 1.642 117.359 115.700 0.030 0.000 2.419 54 S HA -0.150 4.318 4.470 -0.003 0.000 0.233 54 S C 1.097 175.715 174.600 0.031 0.000 1.016 54 S CA 1.498 59.716 58.200 0.029 0.000 0.974 54 S CB -0.075 63.138 63.200 0.022 0.000 0.786 54 S HN 0.718 nan 8.310 nan 0.000 0.492 55 D N 0.652 121.068 120.400 0.028 0.000 2.349 55 D HA -0.040 4.598 4.640 -0.003 0.000 0.224 55 D C 0.997 177.316 176.300 0.031 0.000 1.029 55 D CA 0.346 54.361 54.000 0.025 0.000 0.879 55 D CB -0.270 40.540 40.800 0.016 0.000 0.906 55 D HN 0.371 nan 8.370 nan 0.000 0.528 56 Q N -0.516 119.311 119.800 0.045 0.000 2.139 56 Q HA 0.173 4.511 4.340 -0.003 0.000 0.219 56 Q C -0.148 175.908 176.000 0.093 0.000 0.805 56 Q CA -0.385 55.456 55.803 0.063 0.000 1.024 56 Q CB 0.706 29.484 28.738 0.067 0.000 1.163 56 Q HN 0.227 nan 8.270 nan 0.000 0.485 57 N N 0.702 119.451 118.700 0.081 0.000 2.530 57 N HA 0.196 4.934 4.740 -0.003 0.000 0.277 57 N C -0.830 174.754 175.510 0.124 0.000 1.168 57 N CA 0.197 53.304 53.050 0.096 0.000 0.979 57 N CB 1.661 40.188 38.487 0.067 0.000 1.141 57 N HN -0.133 nan 8.380 nan 0.000 0.459 58 V N 2.271 122.280 119.914 0.159 0.000 2.409 58 V HA 0.472 4.590 4.120 -0.003 0.000 0.291 58 V C -0.052 176.139 176.094 0.163 0.000 1.020 58 V CA -0.611 61.818 62.300 0.215 0.000 0.848 58 V CB 1.354 33.374 31.823 0.329 0.000 0.990 58 V HN 0.678 nan 8.190 nan 0.000 0.430 59 R N 3.034 123.573 120.500 0.064 0.000 2.584 59 R HA 0.804 5.142 4.340 -0.003 0.000 0.276 59 R C -0.426 175.618 176.300 -0.426 0.000 1.046 59 R CA 0.381 56.406 56.100 -0.125 0.000 0.906 59 R CB 2.091 32.349 30.300 -0.071 0.000 1.215 59 R HN 1.003 nan 8.270 nan 0.000 0.449 60 G N 0.486 108.693 108.800 -0.988 0.000 2.428 60 G HA2 0.415 4.373 3.960 -0.003 0.000 0.304 60 G HA3 0.415 4.373 3.960 -0.003 0.000 0.304 60 G C -1.467 172.609 174.900 -1.373 0.000 1.303 60 G CA -0.106 44.266 45.100 -1.213 0.000 0.825 60 G HN 0.802 nan 8.290 nan 0.000 0.484 61 T N -2.829 111.273 114.554 -0.754 0.000 2.906 61 T HA 0.769 5.118 4.350 -0.003 0.000 0.295 61 T C -1.219 173.536 174.700 0.092 0.000 1.061 61 T CA -0.698 61.221 62.100 -0.302 0.000 1.000 61 T CB 1.853 70.648 68.868 -0.121 0.000 1.103 61 T HN 1.820 nan 8.240 nan 0.000 0.486 62 V N 1.247 121.314 119.914 0.255 0.000 2.638 62 V HA 0.662 4.780 4.120 -0.003 0.000 0.306 62 V C -0.731 175.471 176.094 0.179 0.000 1.052 62 V CA -0.536 61.948 62.300 0.307 0.000 0.885 62 V CB 2.276 34.369 31.823 0.450 0.000 0.999 62 V HN 1.108 nan 8.190 nan 0.000 0.424 63 S N 8.122 123.903 115.700 0.135 0.000 2.473 63 S HA 0.498 4.966 4.470 -0.003 0.000 0.312 63 S C -0.159 174.489 174.600 0.080 0.000 1.087 63 S CA -0.396 57.856 58.200 0.087 0.000 1.077 63 S CB 0.021 63.258 63.200 0.061 0.000 1.065 63 S HN 0.653 nan 8.310 nan 0.000 0.510 64 L N 5.017 126.292 121.223 0.086 0.000 2.453 64 L HA 0.146 4.484 4.340 -0.003 0.000 0.272 64 L C -0.786 176.087 176.870 0.005 0.000 1.182 64 L CA -1.450 53.438 54.840 0.080 0.000 0.858 64 L CB 0.381 42.507 42.059 0.111 0.000 1.120 64 L HN 0.358 nan 8.230 nan 0.000 0.474 65 P HA -0.109 nan 4.420 nan 0.000 0.222 65 P C -0.022 176.957 177.300 -0.535 0.000 1.147 65 P CA 1.408 64.310 63.100 -0.331 0.000 0.790 65 P CB 0.239 31.673 31.700 -0.445 0.000 0.780 66 H N -2.433 116.684 119.070 0.078 0.000 2.768 66 H HA 0.426 4.980 4.556 -0.003 0.000 0.371 66 H C 1.209 176.607 175.328 0.117 0.000 1.151 66 H CA -0.064 56.013 56.048 0.049 0.000 1.165 66 H CB 2.013 31.772 29.762 -0.004 0.000 1.722 66 H HN 0.066 nan 8.280 nan 0.000 0.543 67 G N 1.257 110.160 108.800 0.172 0.000 2.241 67 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.244 67 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.244 67 G C 0.024 175.013 174.900 0.148 0.000 0.998 67 G CA 0.356 45.579 45.100 0.206 0.000 0.621 67 G HN 0.430 nan 8.290 nan 0.000 0.519 68 L N -0.473 120.814 121.223 0.106 0.000 2.391 68 L HA 0.773 5.111 4.340 -0.003 0.000 0.266 68 L C 1.527 178.426 176.870 0.049 0.000 1.035 68 L CA -0.218 54.667 54.840 0.075 0.000 0.877 68 L CB 1.180 43.280 42.059 0.069 0.000 1.504 68 L HN 1.288 nan 8.230 nan 0.000 0.503 69 G N -0.256 108.567 108.800 0.039 0.000 2.499 69 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.232 69 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.232 69 G C 0.482 175.397 174.900 0.025 0.000 1.251 69 G CA 0.005 45.121 45.100 0.027 0.000 0.917 69 G HN 0.481 nan 8.290 nan 0.000 0.580 70 K N 0.957 121.367 120.400 0.018 0.000 2.020 70 K HA -0.209 4.110 4.320 -0.003 0.000 0.212 70 K C 2.786 179.396 176.600 0.017 0.000 1.050 70 K CA 2.621 58.916 56.287 0.013 0.000 0.929 70 K CB -0.797 31.708 32.500 0.009 0.000 0.714 70 K HN 0.858 nan 8.250 nan 0.000 0.443 71 Q N 0.819 120.633 119.800 0.023 0.000 2.248 71 Q HA -0.088 4.250 4.340 -0.003 0.000 0.208 71 Q C 0.523 176.549 176.000 0.043 0.000 0.984 71 Q CA 0.760 56.581 55.803 0.029 0.000 0.875 71 Q CB -0.498 28.257 28.738 0.028 0.000 0.910 71 Q HN -0.066 nan 8.270 nan 0.000 0.433 72 V N 2.548 122.491 119.914 0.048 0.000 2.485 72 V HA 0.029 4.148 4.120 -0.003 0.000 0.287 72 V C 0.305 176.439 176.094 0.067 0.000 1.022 72 V CA 0.173 62.512 62.300 0.065 0.000 1.067 72 V CB 0.469 32.331 31.823 0.064 0.000 0.967 72 V HN 0.279 nan 8.190 nan 0.000 0.479 73 R N 3.826 124.390 120.500 0.106 0.000 2.205 73 R HA 0.431 4.769 4.340 -0.003 0.000 0.342 73 R C -0.768 175.649 176.300 0.196 0.000 1.058 73 R CA -0.316 55.865 56.100 0.136 0.000 0.904 73 R CB 1.004 31.465 30.300 0.269 0.000 1.089 73 R HN 0.581 nan 8.270 nan 0.000 0.471 74 V N 5.285 125.264 119.914 0.108 0.000 2.432 74 V HA 0.192 4.311 4.120 -0.003 0.000 0.275 74 V C -0.277 175.909 176.094 0.152 0.000 1.043 74 V CA -0.764 61.603 62.300 0.112 0.000 0.925 74 V CB 1.285 33.136 31.823 0.047 0.000 0.985 74 V HN 0.471 nan 8.190 nan 0.000 0.466 75 L N 5.601 126.885 121.223 0.103 0.000 2.272 75 L HA 0.848 5.186 4.340 -0.003 0.000 0.289 75 L C 0.158 177.012 176.870 -0.027 0.000 1.032 75 L CA -0.188 54.680 54.840 0.046 0.000 0.810 75 L CB 0.921 42.748 42.059 -0.388 0.000 1.205 75 L HN 0.708 nan 8.230 nan 0.000 0.422 76 A N 6.737 129.573 122.820 0.027 0.000 2.303 76 A HA 0.768 5.086 4.320 -0.003 0.000 0.320 76 A C -0.650 176.937 177.584 0.004 0.000 1.192 76 A CA -0.486 51.553 52.037 0.004 0.000 0.821 76 A CB 0.364 19.374 19.000 0.018 0.000 1.188 76 A HN 0.728 nan 8.150 nan 0.000 0.492 77 I N 2.181 122.741 120.570 -0.016 0.000 2.362 77 I HA 0.650 4.819 4.170 -0.003 0.000 0.289 77 I C 0.420 176.537 176.117 -0.001 0.000 0.994 77 I CA -0.088 61.207 61.300 -0.009 0.000 1.158 77 I CB 1.695 39.679 38.000 -0.025 0.000 1.315 77 I HN 0.785 nan 8.210 nan 0.000 0.451 78 A N 6.192 129.020 122.820 0.013 0.000 2.534 78 A HA 0.865 5.183 4.320 -0.003 0.000 0.300 78 A C -1.335 176.269 177.584 0.032 0.000 1.223 78 A CA -0.738 51.315 52.037 0.026 0.000 0.666 78 A CB 2.054 21.075 19.000 0.035 0.000 1.316 78 A HN 0.610 nan 8.150 nan 0.000 0.468 79 K N -1.130 119.298 120.400 0.047 0.000 2.508 79 K HA 0.584 4.902 4.320 -0.003 0.000 0.260 79 K C 0.355 176.980 176.600 0.040 0.000 0.949 79 K CA 0.066 56.378 56.287 0.041 0.000 0.834 79 K CB 2.213 34.742 32.500 0.048 0.000 1.365 79 K HN 2.113 nan 8.250 nan 0.000 0.437 80 G N 1.794 110.609 108.800 0.026 0.000 2.574 80 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.286 80 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.286 80 G C 0.547 175.457 174.900 0.015 0.000 1.212 80 G CA 0.856 45.967 45.100 0.017 0.000 0.979 80 G HN 0.797 nan 8.290 nan 0.000 0.557 81 E N 0.595 120.801 120.200 0.010 0.000 2.478 81 E HA 0.149 4.497 4.350 -0.003 0.000 0.198 81 E C 1.900 178.511 176.600 0.018 0.000 1.046 81 E CA 1.457 57.862 56.400 0.009 0.000 0.870 81 E CB 0.079 29.779 29.700 0.000 0.000 0.818 81 E HN 0.405 nan 8.360 nan 0.000 0.527 82 K N 0.558 120.977 120.400 0.031 0.000 2.288 82 K HA 0.059 4.377 4.320 -0.003 0.000 0.201 82 K C 1.791 178.412 176.600 0.035 0.000 1.048 82 K CA 0.610 56.924 56.287 0.045 0.000 0.956 82 K CB -0.109 32.439 32.500 0.080 0.000 0.746 82 K HN 0.358 nan 8.250 nan 0.000 0.461 83 I N 0.963 121.549 120.570 0.028 0.000 2.252 83 I HA -0.242 3.927 4.170 -0.003 0.000 0.245 83 I C 2.186 178.313 176.117 0.018 0.000 1.102 83 I CA 1.009 62.322 61.300 0.022 0.000 1.385 83 I CB -0.081 37.930 38.000 0.018 0.000 1.064 83 I HN 0.030 nan 8.210 nan 0.000 0.414 84 K N 0.680 121.089 120.400 0.015 0.000 2.057 84 K HA -0.235 4.084 4.320 -0.003 0.000 0.207 84 K C 1.907 178.513 176.600 0.011 0.000 1.049 84 K CA 1.411 57.705 56.287 0.010 0.000 0.931 84 K CB -0.408 32.096 32.500 0.007 0.000 0.714 84 K HN 0.408 nan 8.250 nan 0.000 0.440 85 E N 0.470 120.679 120.200 0.015 0.000 2.077 85 E HA -0.161 4.188 4.350 -0.003 0.000 0.193 85 E C 1.838 178.448 176.600 0.016 0.000 0.989 85 E CA 1.121 57.530 56.400 0.016 0.000 0.800 85 E CB 0.003 29.717 29.700 0.023 0.000 0.746 85 E HN 0.253 nan 8.360 nan 0.000 0.452 86 A N 0.958 123.789 122.820 0.018 0.000 1.930 86 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 86 A C 1.912 179.503 177.584 0.010 0.000 1.175 86 A CA 1.592 53.638 52.037 0.016 0.000 0.627 86 A CB -0.455 18.557 19.000 0.020 0.000 0.815 86 A HN 0.336 nan 8.150 nan 0.000 0.443 87 E N -0.746 119.460 120.200 0.010 0.000 2.051 87 E HA -0.220 4.128 4.350 -0.003 0.000 0.192 87 E C 2.062 178.662 176.600 0.001 0.000 0.991 87 E CA 1.254 57.657 56.400 0.005 0.000 0.799 87 E CB -0.132 29.572 29.700 0.006 0.000 0.748 87 E HN 0.642 nan 8.360 nan 0.000 0.449 88 E N 1.107 121.309 120.200 0.003 0.000 2.118 88 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 88 E C 1.737 178.337 176.600 0.000 0.000 0.992 88 E CA 1.382 57.783 56.400 0.002 0.000 0.804 88 E CB -0.207 29.495 29.700 0.003 0.000 0.741 88 E HN 0.233 nan 8.360 nan 0.000 0.458 89 A N -0.658 122.164 122.820 0.002 0.000 2.168 89 A HA 0.231 4.549 4.320 -0.003 0.000 0.215 89 A C 1.732 179.314 177.584 -0.003 0.000 1.152 89 A CA 1.152 53.189 52.037 0.001 0.000 0.716 89 A CB -0.711 18.292 19.000 0.005 0.000 0.794 89 A HN 0.560 nan 8.150 nan 0.000 0.465 90 G N -2.072 106.723 108.800 -0.008 0.000 2.142 90 G HA2 0.147 4.105 3.960 -0.003 0.000 0.225 90 G HA3 0.147 4.105 3.960 -0.003 0.000 0.225 90 G C 0.329 175.214 174.900 -0.026 0.000 1.015 90 G CA 0.223 45.313 45.100 -0.017 0.000 0.716 90 G HN 1.559 nan 8.290 nan 0.000 0.508 91 A N -0.318 122.491 122.820 -0.019 0.000 2.498 91 A HA 0.531 4.849 4.320 -0.003 0.000 0.239 91 A C 1.152 178.694 177.584 -0.071 0.000 1.068 91 A CA 1.078 53.101 52.037 -0.022 0.000 0.766 91 A CB 0.231 19.235 19.000 0.005 0.000 1.003 91 A HN 0.346 nan 8.150 nan 0.000 0.497 92 D N -0.510 119.806 120.400 -0.140 0.000 2.144 92 D HA 0.021 4.659 4.640 -0.003 0.000 0.200 92 D C -0.556 175.411 176.300 -0.555 0.000 0.978 92 D CA 1.957 55.722 54.000 -0.392 0.000 0.833 92 D CB -0.070 40.401 40.800 -0.548 0.000 0.961 92 D HN 0.595 nan 8.370 nan 0.000 0.470 93 Y N -0.899 119.469 120.300 0.114 0.000 2.457 93 Y HA 0.544 5.091 4.550 -0.005 0.000 0.343 93 Y C -0.555 175.389 175.900 0.073 0.000 0.994 93 Y CA -1.226 56.952 58.100 0.130 0.000 1.031 93 Y CB 1.786 40.431 38.460 0.310 0.000 1.246 93 Y HN -0.393 nan 8.280 nan 0.000 0.449 94 V N 1.815 121.836 119.914 0.178 0.000 2.789 94 V HA 1.007 5.126 4.120 -0.003 0.000 0.311 94 V C -0.134 175.999 176.094 0.065 0.000 1.073 94 V CA -0.667 61.689 62.300 0.094 0.000 0.921 94 V CB 1.979 33.833 31.823 0.051 0.000 1.009 94 V HN 0.981 nan 8.190 nan 0.000 0.426 95 G N 1.297 110.124 108.800 0.045 0.000 2.601 95 G HA2 0.670 4.628 3.960 -0.003 0.000 0.291 95 G HA3 0.670 4.628 3.960 -0.003 0.000 0.291 95 G C -0.401 174.509 174.900 0.017 0.000 1.456 95 G CA 0.089 45.201 45.100 0.021 0.000 0.804 95 G HN 1.023 nan 8.290 nan 0.000 0.499 96 G N -1.063 107.743 108.800 0.009 0.000 2.543 96 G HA2 0.458 4.416 3.960 -0.003 0.000 0.267 96 G HA3 0.458 4.416 3.960 -0.003 0.000 0.267 96 G C 0.623 175.529 174.900 0.010 0.000 1.406 96 G CA -0.066 45.041 45.100 0.011 0.000 1.048 96 G HN 0.604 nan 8.290 nan 0.000 0.548 97 E N -0.273 119.933 120.200 0.010 0.000 2.265 97 E HA -0.116 4.232 4.350 -0.003 0.000 0.196 97 E C 2.142 178.749 176.600 0.011 0.000 0.996 97 E CA 1.000 57.406 56.400 0.010 0.000 0.832 97 E CB 0.067 29.773 29.700 0.010 0.000 0.756 97 E HN 0.533 nan 8.360 nan 0.000 0.491 98 E N 0.661 120.865 120.200 0.006 0.000 2.267 98 E HA -0.144 4.205 4.350 -0.003 0.000 0.197 98 E C 1.744 178.345 176.600 0.002 0.000 0.998 98 E CA 0.556 56.956 56.400 0.001 0.000 0.830 98 E CB -0.056 29.639 29.700 -0.009 0.000 0.751 98 E HN 0.288 nan 8.360 nan 0.000 0.491 99 I N 0.346 120.921 120.570 0.010 0.000 3.111 99 I HA -0.123 4.045 4.170 -0.003 0.000 0.272 99 I C 1.455 177.623 176.117 0.086 0.000 1.268 99 I CA 0.423 61.738 61.300 0.025 0.000 1.467 99 I CB 0.174 38.192 38.000 0.030 0.000 1.087 99 I HN 0.135 nan 8.210 nan 0.000 0.467 100 I N 0.314 120.921 120.570 0.061 0.000 2.286 100 I HA -0.304 3.864 4.170 -0.003 0.000 0.248 100 I C 2.358 178.523 176.117 0.080 0.000 1.115 100 I CA 1.041 62.382 61.300 0.068 0.000 1.392 100 I CB -0.407 37.615 38.000 0.036 0.000 1.065 100 I HN 0.299 nan 8.210 nan 0.000 0.418 101 Q N 0.819 120.654 119.800 0.057 0.000 2.170 101 Q HA -0.174 4.164 4.340 -0.003 0.000 0.203 101 Q C 2.152 178.197 176.000 0.075 0.000 0.976 101 Q CA 1.174 57.008 55.803 0.051 0.000 0.858 101 Q CB -0.239 28.515 28.738 0.027 0.000 0.907 101 Q HN 0.513 nan 8.270 nan 0.000 0.433 102 K N 0.464 120.920 120.400 0.093 0.000 2.057 102 K HA -0.039 4.279 4.320 -0.003 0.000 0.206 102 K C 2.187 178.966 176.600 0.298 0.000 1.050 102 K CA 0.754 57.120 56.287 0.131 0.000 0.935 102 K CB -0.104 32.409 32.500 0.022 0.000 0.715 102 K HN 0.232 nan 8.250 nan 0.000 0.439 103 I N 0.864 121.640 120.570 0.344 0.000 2.315 103 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 103 I C 2.054 178.267 176.117 0.160 0.000 1.117 103 I CA 0.573 62.056 61.300 0.305 0.000 1.404 103 I CB -0.156 37.990 38.000 0.243 0.000 1.071 103 I HN 0.023 nan 8.210 nan 0.000 0.419 104 L N 0.439 121.733 121.223 0.119 0.000 2.131 104 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 104 L C 1.534 178.444 176.870 0.067 0.000 1.092 104 L CA 1.826 56.710 54.840 0.072 0.000 0.759 104 L CB -0.932 41.160 42.059 0.055 0.000 0.903 104 L HN 0.221 nan 8.230 nan 0.000 0.435 105 D N -0.942 119.509 120.400 0.085 0.000 2.336 105 D HA 0.215 4.853 4.640 -0.003 0.000 0.229 105 D C 1.643 177.992 176.300 0.081 0.000 1.061 105 D CA 0.921 54.964 54.000 0.070 0.000 0.875 105 D CB 0.297 41.135 40.800 0.062 0.000 0.904 105 D HN 0.369 nan 8.370 nan 0.000 0.525 106 G N 0.278 109.136 108.800 0.096 0.000 2.192 106 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.193 106 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.193 106 G C -0.166 174.803 174.900 0.115 0.000 0.999 106 G CA -0.386 44.760 45.100 0.077 0.000 0.659 106 G HN 0.225 nan 8.290 nan 0.000 0.503 107 W N 0.850 122.146 121.300 -0.007 0.000 2.303 107 W HA 0.730 5.391 4.660 0.002 0.000 0.318 107 W C 0.593 177.100 176.519 -0.019 0.000 1.362 107 W CA -0.285 57.051 57.345 -0.014 0.000 1.234 107 W CB 0.835 30.300 29.460 0.008 0.000 1.248 107 W HN 0.065 nan 8.180 nan 0.000 0.546 108 M N 4.888 124.045 119.600 -0.739 0.000 3.401 108 M HA 0.081 4.559 4.480 -0.003 0.000 0.488 108 M C -0.343 175.189 176.300 -1.280 0.000 1.561 108 M CA 0.039 54.676 55.300 -1.106 0.000 0.745 108 M CB 0.294 32.539 32.600 -0.590 0.000 1.531 108 M HN 0.169 nan 8.290 nan 0.000 0.548 109 D N 2.166 121.937 120.400 -1.048 0.000 3.008 109 D HA 0.209 4.847 4.640 -0.003 0.000 0.242 109 D C -0.629 175.509 176.300 -0.270 0.000 1.222 109 D CA 0.468 54.190 54.000 -0.463 0.000 0.883 109 D CB -0.615 40.171 40.800 -0.023 0.000 1.110 109 D HN 0.337 nan 8.370 nan 0.000 0.455 110 F N -2.032 117.747 119.950 -0.286 0.000 2.613 110 F HA 0.475 5.001 4.527 -0.002 0.000 0.314 110 F C 0.506 176.263 175.800 -0.072 0.000 1.075 110 F CA -1.211 56.746 58.000 -0.071 0.000 0.945 110 F CB 1.237 40.160 39.000 -0.129 0.000 1.310 110 F HN -0.374 nan 8.300 nan 0.000 0.467 111 D N 0.725 121.246 120.400 0.202 0.000 2.417 111 D HA 0.402 5.041 4.640 -0.003 0.000 0.207 111 D C 0.073 176.460 176.300 0.146 0.000 1.075 111 D CA 0.609 54.674 54.000 0.108 0.000 0.851 111 D CB 1.254 42.109 40.800 0.091 0.000 0.976 111 D HN 0.668 nan 8.370 nan 0.000 0.505 112 A N 0.339 123.289 122.820 0.217 0.000 2.604 112 A HA 0.567 4.885 4.320 -0.003 0.000 0.295 112 A C -1.397 176.239 177.584 0.087 0.000 1.067 112 A CA -0.549 51.565 52.037 0.129 0.000 0.683 112 A CB 1.714 20.760 19.000 0.077 0.000 1.281 112 A HN -0.104 nan 8.150 nan 0.000 0.407 113 V N 1.363 121.286 119.914 0.015 0.000 2.588 113 V HA 0.729 4.847 4.120 -0.003 0.000 0.304 113 V C -0.225 175.839 176.094 -0.049 0.000 1.042 113 V CA -0.497 61.758 62.300 -0.076 0.000 0.877 113 V CB 1.482 33.230 31.823 -0.126 0.000 0.996 113 V HN 1.481 nan 8.190 nan 0.000 0.425 114 V N 1.328 121.210 119.914 -0.052 0.000 2.823 114 V HA 1.104 5.222 4.120 -0.003 0.000 0.312 114 V C -0.260 175.806 176.094 -0.048 0.000 1.072 114 V CA -0.568 61.707 62.300 -0.041 0.000 0.937 114 V CB 1.627 33.435 31.823 -0.024 0.000 1.013 114 V HN 1.417 nan 8.190 nan 0.000 0.430 115 A N 2.215 125.002 122.820 -0.054 0.000 2.609 115 A HA 0.939 5.257 4.320 -0.003 0.000 0.291 115 A C -0.164 177.371 177.584 -0.082 0.000 1.096 115 A CA -0.147 51.856 52.037 -0.056 0.000 0.684 115 A CB 1.590 20.555 19.000 -0.059 0.000 1.282 115 A HN 1.762 nan 8.150 nan 0.000 0.412 116 T N -0.724 113.784 114.554 -0.075 0.000 2.913 116 T HA 0.523 4.871 4.350 -0.003 0.000 0.287 116 T C -2.081 172.493 174.700 -0.210 0.000 1.008 116 T CA -1.494 60.521 62.100 -0.141 0.000 1.067 116 T CB 1.071 69.942 68.868 0.005 0.000 0.996 116 T HN 0.224 nan 8.240 nan 0.000 0.513 117 P HA -0.151 nan 4.420 nan 0.000 0.217 117 P C 0.915 178.135 177.300 -0.134 0.000 1.151 117 P CA 1.345 64.234 63.100 -0.352 0.000 0.849 117 P CB -0.136 31.164 31.700 -0.666 0.000 0.787 118 D N -1.259 119.123 120.400 -0.031 0.000 2.371 118 D HA -0.094 4.544 4.640 -0.003 0.000 0.221 118 D C 1.337 177.652 176.300 0.025 0.000 0.986 118 D CA 0.651 54.684 54.000 0.055 0.000 0.899 118 D CB -0.955 39.934 40.800 0.148 0.000 0.902 118 D HN 0.214 nan 8.370 nan 0.000 0.530 119 V N -3.688 116.225 119.914 -0.002 0.000 3.643 119 V HA 0.205 4.324 4.120 -0.003 0.000 0.280 119 V C 1.804 177.889 176.094 -0.015 0.000 1.351 119 V CA -0.227 62.072 62.300 -0.002 0.000 1.073 119 V CB 0.105 31.927 31.823 -0.002 0.000 0.863 119 V HN -0.059 nan 8.190 nan 0.000 0.436 120 M N 2.130 121.712 119.600 -0.030 0.000 2.202 120 M HA 0.013 4.491 4.480 -0.003 0.000 0.262 120 M C 2.217 178.504 176.300 -0.021 0.000 1.063 120 M CA 1.947 57.226 55.300 -0.034 0.000 1.097 120 M CB -1.617 30.952 32.600 -0.052 0.000 1.382 120 M HN 0.546 nan 8.290 nan 0.000 0.413 121 G N -0.189 108.603 108.800 -0.013 0.000 2.446 121 G HA2 -0.109 3.850 3.960 -0.003 0.000 0.217 121 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.217 121 G C 1.635 176.532 174.900 -0.004 0.000 1.168 121 G CA 1.254 46.350 45.100 -0.006 0.000 0.771 121 G HN 0.549 nan 8.290 nan 0.000 0.551 122 A N -0.214 122.605 122.820 -0.002 0.000 1.929 122 A HA 0.204 4.522 4.320 -0.003 0.000 0.216 122 A C 2.592 180.175 177.584 -0.002 0.000 1.176 122 A CA 1.607 53.644 52.037 0.000 0.000 0.628 122 A CB -0.449 18.553 19.000 0.004 0.000 0.816 122 A HN 0.240 nan 8.150 nan 0.000 0.444 123 V N -0.150 119.759 119.914 -0.008 0.000 2.244 123 V HA -0.154 3.964 4.120 -0.003 0.000 0.244 123 V C 2.834 178.921 176.094 -0.013 0.000 1.042 123 V CA 2.071 64.363 62.300 -0.012 0.000 1.006 123 V CB -1.373 30.436 31.823 -0.023 0.000 0.641 123 V HN 0.578 nan 8.190 nan 0.000 0.446 124 G N -1.545 107.246 108.800 -0.015 0.000 2.448 124 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.219 124 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.219 124 G C 1.914 176.809 174.900 -0.009 0.000 1.127 124 G CA 1.254 46.346 45.100 -0.015 0.000 0.766 124 G HN 0.474 nan 8.290 nan 0.000 0.552 125 S N -0.128 115.568 115.700 -0.006 0.000 2.395 125 S HA 0.035 4.503 4.470 -0.003 0.000 0.225 125 S C 2.228 176.828 174.600 0.000 0.000 1.027 125 S CA 1.173 59.371 58.200 -0.002 0.000 0.965 125 S CB -0.099 63.101 63.200 -0.000 0.000 0.812 125 S HN 0.429 nan 8.310 nan 0.000 0.482 126 K N 0.124 120.525 120.400 0.002 0.000 2.323 126 K HA 0.281 4.599 4.320 -0.003 0.000 0.197 126 K C 1.065 177.668 176.600 0.006 0.000 1.043 126 K CA 0.439 56.729 56.287 0.006 0.000 0.997 126 K CB 0.207 32.714 32.500 0.010 0.000 0.807 126 K HN 0.337 nan 8.250 nan 0.000 0.497 127 L N -0.556 120.668 121.223 0.001 0.000 2.966 127 L HA 0.219 4.557 4.340 -0.003 0.000 0.262 127 L C 1.874 178.736 176.870 -0.013 0.000 1.165 127 L CA -0.147 54.693 54.840 -0.001 0.000 0.978 127 L CB 0.622 42.683 42.059 0.003 0.000 1.337 127 L HN 0.145 nan 8.230 nan 0.000 0.563 128 G N 0.283 109.075 108.800 -0.013 0.000 2.450 128 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.220 128 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.220 128 G C 1.694 176.581 174.900 -0.022 0.000 1.130 128 G CA 0.372 45.461 45.100 -0.018 0.000 0.760 128 G HN 0.171 nan 8.290 nan 0.000 0.557 129 R N -0.576 119.914 120.500 -0.016 0.000 2.066 129 R HA 0.008 4.346 4.340 -0.003 0.000 0.232 129 R C 2.531 178.811 176.300 -0.033 0.000 1.131 129 R CA 1.173 57.264 56.100 -0.016 0.000 0.955 129 R CB -0.296 30.000 30.300 -0.005 0.000 0.851 129 R HN 0.390 nan 8.270 nan 0.000 0.432 130 I N 0.459 121.006 120.570 -0.037 0.000 2.235 130 I HA -0.211 3.957 4.170 -0.003 0.000 0.241 130 I C 2.234 178.286 176.117 -0.110 0.000 1.085 130 I CA 1.154 62.417 61.300 -0.062 0.000 1.378 130 I CB -0.243 37.735 38.000 -0.036 0.000 1.076 130 I HN 0.065 nan 8.210 nan 0.000 0.415 131 L N -0.188 120.989 121.223 -0.077 0.000 2.131 131 L HA 0.019 4.358 4.340 -0.003 0.000 0.206 131 L C 2.609 179.410 176.870 -0.114 0.000 1.087 131 L CA 1.054 55.842 54.840 -0.087 0.000 0.767 131 L CB -1.368 40.673 42.059 -0.030 0.000 0.917 131 L HN 0.361 nan 8.230 nan 0.000 0.441 132 G N 1.751 110.499 108.800 -0.085 0.000 2.672 132 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.218 132 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.218 132 G C -0.299 174.537 174.900 -0.106 0.000 1.238 132 G CA 1.211 46.267 45.100 -0.072 0.000 0.791 132 G HN 0.312 nan 8.290 nan 0.000 0.606 133 P HA -0.121 nan 4.420 nan 0.000 0.215 133 P C 1.533 178.573 177.300 -0.433 0.000 1.153 133 P CA 1.179 64.177 63.100 -0.171 0.000 0.853 133 P CB -0.183 31.448 31.700 -0.115 0.000 0.788 134 R N -0.981 119.142 120.500 -0.629 0.000 2.328 134 R HA 0.090 4.429 4.340 -0.003 0.000 0.207 134 R C 1.330 177.466 176.300 -0.273 0.000 1.056 134 R CA 0.713 56.421 56.100 -0.652 0.000 1.016 134 R CB -0.731 29.246 30.300 -0.538 0.000 0.872 134 R HN 0.270 nan 8.270 nan 0.000 0.471 135 G N 0.777 109.473 108.800 -0.174 0.000 2.176 135 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.252 135 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.252 135 G C 0.351 175.213 174.900 -0.064 0.000 1.024 135 G CA -0.049 45.000 45.100 -0.085 0.000 0.755 135 G HN 0.327 nan 8.290 nan 0.000 0.507 136 L N -0.639 120.543 121.223 -0.068 0.000 2.808 136 L HA 0.405 4.743 4.340 -0.003 0.000 0.246 136 L C 1.357 178.219 176.870 -0.014 0.000 1.153 136 L CA -0.325 54.504 54.840 -0.018 0.000 0.956 136 L CB 0.320 42.391 42.059 0.019 0.000 1.270 136 L HN 0.215 nan 8.230 nan 0.000 0.528 137 L N 2.187 123.391 121.223 -0.031 0.000 2.360 137 L HA 0.261 4.599 4.340 -0.003 0.000 0.276 137 L C -1.926 174.926 176.870 -0.030 0.000 1.121 137 L CA -1.579 53.243 54.840 -0.031 0.000 0.845 137 L CB 1.088 43.128 42.059 -0.032 0.000 1.143 137 L HN -0.176 nan 8.230 nan 0.000 0.452 138 P HA 0.046 nan 4.420 nan 0.000 0.268 138 P C -0.978 176.298 177.300 -0.040 0.000 1.204 138 P CA 0.095 63.170 63.100 -0.041 0.000 0.768 138 P CB 0.421 32.090 31.700 -0.051 0.000 0.842 139 N N 3.929 122.607 118.700 -0.038 0.000 2.425 139 N HA 0.189 4.927 4.740 -0.003 0.000 0.289 139 N C -2.238 173.248 175.510 -0.039 0.000 1.074 139 N CA -2.246 50.783 53.050 -0.034 0.000 0.905 139 N CB 1.863 40.337 38.487 -0.022 0.000 1.586 139 N HN -0.014 nan 8.380 nan 0.000 0.490 140 P HA -0.213 nan 4.420 nan 0.000 0.218 140 P C 0.662 177.940 177.300 -0.037 0.000 1.154 140 P CA 1.976 65.048 63.100 -0.046 0.000 0.872 140 P CB 0.247 31.920 31.700 -0.044 0.000 0.790 141 K N -1.140 119.242 120.400 -0.029 0.000 2.374 141 K HA 0.362 4.680 4.320 -0.003 0.000 0.196 141 K C 1.602 178.180 176.600 -0.037 0.000 1.023 141 K CA 0.460 56.729 56.287 -0.031 0.000 1.103 141 K CB -0.094 32.392 32.500 -0.025 0.000 0.848 141 K HN -0.095 nan 8.250 nan 0.000 0.528 142 A N 1.191 123.991 122.820 -0.033 0.000 2.275 142 A HA 0.341 4.659 4.320 -0.003 0.000 0.212 142 A C 1.509 179.073 177.584 -0.034 0.000 1.201 142 A CA 0.253 52.270 52.037 -0.033 0.000 0.843 142 A CB -0.453 18.532 19.000 -0.025 0.000 0.873 142 A HN 0.547 nan 8.150 nan 0.000 0.492 143 G N -0.365 108.413 108.800 -0.037 0.000 2.153 143 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.252 143 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.252 143 G C 0.727 175.606 174.900 -0.036 0.000 0.994 143 G CA 1.313 46.390 45.100 -0.037 0.000 0.698 143 G HN 1.294 nan 8.290 nan 0.000 0.521 144 T N -3.028 111.503 114.554 -0.038 0.000 3.145 144 T HA 0.584 4.932 4.350 -0.003 0.000 0.255 144 T C 0.282 174.950 174.700 -0.054 0.000 1.039 144 T CA 0.306 62.383 62.100 -0.039 0.000 0.928 144 T CB 1.151 70.001 68.868 -0.031 0.000 1.029 144 T HN 0.731 nan 8.240 nan 0.000 0.554 145 V N 0.713 120.585 119.914 -0.070 0.000 2.577 145 V HA 0.860 4.978 4.120 -0.003 0.000 0.303 145 V C 0.186 176.201 176.094 -0.132 0.000 1.042 145 V CA -0.283 61.954 62.300 -0.105 0.000 0.872 145 V CB 1.381 33.137 31.823 -0.111 0.000 0.998 145 V HN 0.724 nan 8.190 nan 0.000 0.423 146 G N 2.343 111.037 108.800 -0.177 0.000 2.377 146 G HA2 0.409 4.367 3.960 -0.003 0.000 0.297 146 G HA3 0.409 4.367 3.960 -0.003 0.000 0.297 146 G C -0.692 174.105 174.900 -0.172 0.000 1.547 146 G CA -0.562 44.424 45.100 -0.191 0.000 0.833 146 G HN 0.290 nan 8.290 nan 0.000 0.583 147 F N 0.622 120.568 119.950 -0.006 0.000 2.558 147 F HA 0.092 4.617 4.527 -0.004 0.000 0.298 147 F C 2.040 177.837 175.800 -0.006 0.000 1.119 147 F CA 0.571 58.567 58.000 -0.006 0.000 1.451 147 F CB 0.238 39.235 39.000 -0.005 0.000 1.091 147 F HN 0.466 nan 8.300 nan 0.000 0.563 148 N N 1.238 120.025 118.700 0.144 0.000 3.250 148 N HA -0.004 4.734 4.740 -0.003 0.000 0.307 148 N C 1.168 176.707 175.510 0.048 0.000 1.355 148 N CA 0.130 53.231 53.050 0.084 0.000 1.192 148 N CB -0.508 38.014 38.487 0.058 0.000 1.478 148 N HN 0.356 nan 8.380 nan 0.000 0.543 149 I N 0.037 120.639 120.570 0.053 0.000 2.454 149 I HA -0.153 4.015 4.170 -0.003 0.000 0.254 149 I C 1.985 178.114 176.117 0.020 0.000 1.156 149 I CA 0.984 62.301 61.300 0.027 0.000 1.433 149 I CB 0.005 38.023 38.000 0.030 0.000 1.082 149 I HN 0.426 nan 8.210 nan 0.000 0.432 150 G N -0.014 108.801 108.800 0.024 0.000 2.402 150 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.216 150 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.216 150 G C 1.438 176.345 174.900 0.011 0.000 1.162 150 G CA 0.626 45.735 45.100 0.016 0.000 0.777 150 G HN 0.442 nan 8.290 nan 0.000 0.539 151 E N 0.128 120.336 120.200 0.012 0.000 2.077 151 E HA -0.064 4.284 4.350 -0.003 0.000 0.193 151 E C 2.487 179.089 176.600 0.002 0.000 0.989 151 E CA 0.623 57.028 56.400 0.007 0.000 0.800 151 E CB -0.159 29.546 29.700 0.008 0.000 0.746 151 E HN 0.482 nan 8.360 nan 0.000 0.452 152 I N 1.008 121.579 120.570 0.001 0.000 2.127 152 I HA -0.309 3.859 4.170 -0.003 0.000 0.241 152 I C 2.398 178.514 176.117 -0.001 0.000 1.075 152 I CA 1.222 62.520 61.300 -0.004 0.000 1.334 152 I CB -0.342 37.652 38.000 -0.010 0.000 1.040 152 I HN 0.099 nan 8.210 nan 0.000 0.405 153 I N 0.453 121.024 120.570 0.002 0.000 2.163 153 I HA -0.308 3.860 4.170 -0.003 0.000 0.243 153 I C 2.738 178.857 176.117 0.004 0.000 1.085 153 I CA 1.554 62.857 61.300 0.004 0.000 1.347 153 I CB -0.428 37.575 38.000 0.005 0.000 1.044 153 I HN 0.146 nan 8.210 nan 0.000 0.408 154 R N 0.194 120.696 120.500 0.003 0.000 2.120 154 R HA -0.214 4.124 4.340 -0.003 0.000 0.234 154 R C 2.211 178.513 176.300 0.004 0.000 1.123 154 R CA 1.412 57.514 56.100 0.003 0.000 0.975 154 R CB -0.304 29.998 30.300 0.003 0.000 0.866 154 R HN 0.295 nan 8.270 nan 0.000 0.446 155 E N 1.162 121.363 120.200 0.002 0.000 2.051 155 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 155 E C 1.754 178.359 176.600 0.008 0.000 0.991 155 E CA 1.294 57.695 56.400 0.002 0.000 0.799 155 E CB -0.092 29.605 29.700 -0.005 0.000 0.748 155 E HN 0.255 nan 8.360 nan 0.000 0.449 156 I N 0.357 120.933 120.570 0.010 0.000 2.226 156 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 156 I C 2.206 178.335 176.117 0.020 0.000 1.100 156 I CA 0.927 62.238 61.300 0.018 0.000 1.374 156 I CB -0.287 37.724 38.000 0.020 0.000 1.057 156 I HN 0.022 nan 8.210 nan 0.000 0.413 157 K N 1.055 121.464 120.400 0.015 0.000 2.147 157 K HA -0.081 4.237 4.320 -0.003 0.000 0.205 157 K C 2.002 178.610 176.600 0.013 0.000 1.049 157 K CA 1.455 57.750 56.287 0.013 0.000 0.936 157 K CB -0.421 32.083 32.500 0.007 0.000 0.722 157 K HN 0.335 nan 8.250 nan 0.000 0.446 158 A N 0.042 122.870 122.820 0.012 0.000 2.206 158 A HA 0.186 4.504 4.320 -0.003 0.000 0.211 158 A C 1.246 178.841 177.584 0.018 0.000 1.158 158 A CA 1.052 53.096 52.037 0.013 0.000 0.761 158 A CB -0.302 18.704 19.000 0.010 0.000 0.801 158 A HN 0.365 nan 8.150 nan 0.000 0.473 159 G N -0.829 107.985 108.800 0.023 0.000 2.160 159 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.244 159 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.244 159 G C 0.067 174.989 174.900 0.038 0.000 1.022 159 G CA 0.282 45.401 45.100 0.031 0.000 0.741 159 G HN 0.610 nan 8.290 nan 0.000 0.508 160 R N -0.213 120.306 120.500 0.032 0.000 2.562 160 R HA 0.698 5.036 4.340 -0.003 0.000 0.298 160 R C 0.561 176.880 176.300 0.032 0.000 0.961 160 R CA -0.767 55.356 56.100 0.037 0.000 0.881 160 R CB 1.477 31.790 30.300 0.022 0.000 1.159 160 R HN 0.511 nan 8.270 nan 0.000 0.450 161 I N -1.735 118.866 120.570 0.052 0.000 2.603 161 I HA 0.530 4.698 4.170 -0.003 0.000 0.300 161 I C -0.179 175.960 176.117 0.037 0.000 1.017 161 I CA -0.916 60.409 61.300 0.042 0.000 1.098 161 I CB 2.197 40.226 38.000 0.048 0.000 1.279 161 I HN 0.334 nan 8.210 nan 0.000 0.437 162 E N 4.305 124.497 120.200 -0.014 0.000 2.242 162 E HA 0.525 4.873 4.350 -0.003 0.000 0.275 162 E C -1.580 175.017 176.600 -0.005 0.000 1.002 162 E CA -0.411 55.924 56.400 -0.109 0.000 0.841 162 E CB 2.281 31.909 29.700 -0.120 0.000 1.109 162 E HN 0.561 nan 8.360 nan 0.000 0.394 163 F N -0.027 119.902 119.950 -0.035 0.000 2.599 163 F HA 0.678 5.203 4.527 -0.003 0.000 0.311 163 F C -0.755 175.019 175.800 -0.043 0.000 1.076 163 F CA -1.205 56.777 58.000 -0.029 0.000 0.937 163 F CB 1.183 40.242 39.000 0.099 0.000 1.282 163 F HN 0.350 nan 8.300 nan 0.000 0.460 164 R N 1.475 122.103 120.500 0.213 0.000 2.604 164 R HA 0.368 4.707 4.340 -0.003 0.000 0.261 164 R C -1.637 174.718 176.300 0.091 0.000 1.080 164 R CA -0.950 55.227 56.100 0.128 0.000 0.917 164 R CB 1.418 31.732 30.300 0.024 0.000 1.252 164 R HN 0.865 nan 8.270 nan 0.000 0.456 165 N N 1.519 120.281 118.700 0.105 0.000 2.415 165 N HA 0.004 4.743 4.740 -0.003 0.000 0.248 165 N C -0.979 174.559 175.510 0.046 0.000 1.271 165 N CA 0.002 53.097 53.050 0.075 0.000 0.913 165 N CB 0.817 39.360 38.487 0.093 0.000 1.129 165 N HN 0.691 nan 8.380 nan 0.000 0.444 166 D N -1.070 119.359 120.400 0.047 0.000 2.529 166 D HA 0.129 4.767 4.640 -0.003 0.000 0.273 166 D C 0.984 177.314 176.300 0.049 0.000 1.197 166 D CA -0.706 53.321 54.000 0.045 0.000 1.070 166 D CB 0.650 41.486 40.800 0.061 0.000 1.134 166 D HN 0.657 nan 8.370 nan 0.000 0.590 167 K N -1.588 118.838 120.400 0.043 0.000 2.362 167 K HA -0.117 4.201 4.320 -0.003 0.000 0.200 167 K C 1.240 177.864 176.600 0.041 0.000 1.046 167 K CA 1.412 57.722 56.287 0.039 0.000 0.952 167 K CB -0.605 31.914 32.500 0.032 0.000 0.753 167 K HN 0.497 nan 8.250 nan 0.000 0.466 168 T N -3.257 111.325 114.554 0.047 0.000 3.107 168 T HA 0.242 4.591 4.350 -0.003 0.000 0.249 168 T C 1.356 176.085 174.700 0.048 0.000 1.096 168 T CA 0.213 62.340 62.100 0.044 0.000 1.012 168 T CB 0.145 69.039 68.868 0.044 0.000 0.977 168 T HN 0.473 nan 8.240 nan 0.000 0.527 169 G N 0.736 109.569 108.800 0.055 0.000 2.141 169 G HA2 0.027 3.985 3.960 -0.003 0.000 0.242 169 G HA3 0.027 3.985 3.960 -0.003 0.000 0.242 169 G C 0.201 175.134 174.900 0.055 0.000 0.982 169 G CA -0.113 45.019 45.100 0.054 0.000 0.662 169 G HN 1.172 nan 8.290 nan 0.000 0.527 170 A N -0.690 122.176 122.820 0.078 0.000 2.281 170 A HA 0.956 5.274 4.320 -0.003 0.000 0.329 170 A C -0.097 177.560 177.584 0.121 0.000 1.122 170 A CA -0.150 51.953 52.037 0.112 0.000 0.850 170 A CB 1.525 20.617 19.000 0.153 0.000 1.207 170 A HN 1.455 nan 8.150 nan 0.000 0.495 171 I N 0.109 120.768 120.570 0.149 0.000 2.918 171 I HA 0.562 4.731 4.170 -0.003 0.000 0.301 171 I C -1.354 174.853 176.117 0.148 0.000 1.312 171 I CA -0.500 60.855 61.300 0.091 0.000 1.007 171 I CB 2.085 40.130 38.000 0.073 0.000 1.281 171 I HN 1.061 nan 8.210 nan 0.000 0.440 172 H N 3.917 122.965 119.070 -0.037 0.000 2.917 172 H HA 0.872 5.426 4.556 -0.003 0.000 0.299 172 H C -2.061 173.049 175.328 -0.363 0.000 1.418 172 H CA -0.800 55.081 56.048 -0.278 0.000 1.138 172 H CB 1.486 30.830 29.762 -0.697 0.000 1.830 172 H HN 0.871 nan 8.280 nan 0.000 0.514 173 A N 0.867 123.409 122.820 -0.463 0.000 2.599 173 A HA 0.538 4.856 4.320 -0.003 0.000 0.294 173 A C -3.243 174.101 177.584 -0.401 0.000 1.055 173 A CA -1.263 50.492 52.037 -0.470 0.000 0.683 173 A CB 1.829 20.399 19.000 -0.716 0.000 1.278 173 A HN 0.506 nan 8.150 nan 0.000 0.412 174 P HA 0.370 nan 4.420 nan 0.000 0.279 174 P C 0.434 177.612 177.300 -0.203 0.000 1.239 174 P CA 0.034 63.024 63.100 -0.184 0.000 0.789 174 P CB 1.418 33.050 31.700 -0.115 0.000 0.933 175 V N -0.672 119.129 119.914 -0.188 0.000 3.432 175 V HA 0.654 4.772 4.120 -0.003 0.000 0.298 175 V C 0.490 176.480 176.094 -0.173 0.000 1.464 175 V CA 0.504 62.722 62.300 -0.137 0.000 1.046 175 V CB -0.047 31.716 31.823 -0.101 0.000 0.887 175 V HN 0.808 nan 8.190 nan 0.000 0.441 176 G N 0.219 108.816 108.800 -0.338 0.000 2.344 176 G HA2 0.342 4.300 3.960 -0.003 0.000 0.282 176 G HA3 0.342 4.300 3.960 -0.003 0.000 0.282 176 G C -1.872 172.581 174.900 -0.746 0.000 1.281 176 G CA -0.768 43.821 45.100 -0.852 0.000 0.877 176 G HN 0.187 nan 8.290 nan 0.000 0.494 177 K N -0.446 119.313 120.400 -1.069 0.000 2.395 177 K HA 0.678 4.996 4.320 -0.003 0.000 0.247 177 K C 0.980 177.408 176.600 -0.287 0.000 0.973 177 K CA -0.348 55.675 56.287 -0.441 0.000 0.828 177 K CB 2.318 34.685 32.500 -0.222 0.000 1.272 177 K HN 0.764 nan 8.250 nan 0.000 0.439 178 A N 0.458 123.206 122.820 -0.119 0.000 2.076 178 A HA -0.158 4.161 4.320 -0.003 0.000 0.220 178 A C 1.926 179.510 177.584 0.001 0.000 1.160 178 A CA 1.599 53.599 52.037 -0.062 0.000 0.653 178 A CB -0.661 18.311 19.000 -0.047 0.000 0.801 178 A HN 0.758 nan 8.150 nan 0.000 0.455 179 C N -1.037 118.294 119.300 0.052 0.000 2.500 179 C HA 0.281 4.739 4.460 -0.003 0.000 0.273 179 C C 0.676 175.783 174.990 0.195 0.000 1.428 179 C CA -1.129 57.951 59.018 0.103 0.000 1.766 179 C CB -1.897 25.903 27.740 0.101 0.000 1.817 179 C HN 0.404 nan 8.230 nan 0.000 0.543 180 F N 2.322 122.248 119.950 -0.039 0.000 2.589 180 F HA 0.246 4.771 4.527 -0.003 0.000 0.352 180 F C -1.686 174.067 175.800 -0.079 0.000 1.168 180 F CA -1.995 55.970 58.000 -0.058 0.000 1.353 180 F CB -0.418 38.544 39.000 -0.064 0.000 1.116 180 F HN 0.039 nan 8.300 nan 0.000 0.608 181 P HA 0.077 nan 4.420 nan 0.000 0.271 181 P C -1.883 175.384 177.300 -0.055 0.000 1.216 181 P CA -0.956 62.122 63.100 -0.036 0.000 0.771 181 P CB 0.334 31.976 31.700 -0.097 0.000 0.864 182 P HA -0.213 nan 4.420 nan 0.000 0.218 182 P C 0.727 177.912 177.300 -0.193 0.000 1.146 182 P CA 1.648 64.591 63.100 -0.262 0.000 0.813 182 P CB 0.184 31.464 31.700 -0.700 0.000 0.778 183 E N 0.092 120.214 120.200 -0.130 0.000 2.152 183 E HA -0.072 4.276 4.350 -0.003 0.000 0.192 183 E C 2.099 178.639 176.600 -0.099 0.000 0.983 183 E CA 0.965 57.320 56.400 -0.075 0.000 0.818 183 E CB -0.458 29.215 29.700 -0.043 0.000 0.758 183 E HN 0.312 nan 8.360 nan 0.000 0.467 184 K N 0.256 120.536 120.400 -0.200 0.000 2.062 184 K HA 0.003 4.321 4.320 -0.003 0.000 0.205 184 K C 2.110 178.706 176.600 -0.007 0.000 1.051 184 K CA 0.641 56.682 56.287 -0.410 0.000 0.941 184 K CB -0.122 32.034 32.500 -0.574 0.000 0.719 184 K HN 0.110 nan 8.250 nan 0.000 0.440 185 L N 0.591 121.865 121.223 0.085 0.000 2.017 185 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 185 L C 2.535 179.448 176.870 0.071 0.000 1.073 185 L CA 1.238 56.145 54.840 0.111 0.000 0.745 185 L CB -0.477 41.601 42.059 0.031 0.000 0.894 185 L HN 0.214 nan 8.230 nan 0.000 0.432 186 A N -0.354 122.483 122.820 0.029 0.000 1.908 186 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 186 A C 1.868 179.508 177.584 0.094 0.000 1.181 186 A CA 2.061 54.126 52.037 0.046 0.000 0.627 186 A CB -0.555 18.461 19.000 0.027 0.000 0.818 186 A HN 0.390 nan 8.150 nan 0.000 0.445 187 D N 0.104 120.582 120.400 0.130 0.000 2.097 187 D HA -0.130 4.508 4.640 -0.003 0.000 0.195 187 D C 1.675 178.099 176.300 0.206 0.000 0.989 187 D CA 1.356 55.476 54.000 0.201 0.000 0.827 187 D CB -0.426 40.608 40.800 0.390 0.000 0.966 187 D HN 0.364 nan 8.370 nan 0.000 0.456 188 N N 0.418 119.269 118.700 0.252 0.000 2.120 188 N HA -0.071 4.668 4.740 -0.003 0.000 0.188 188 N C 2.038 177.645 175.510 0.163 0.000 1.024 188 N CA 0.399 53.577 53.050 0.213 0.000 0.852 188 N CB -0.300 38.327 38.487 0.233 0.000 1.003 188 N HN 0.265 nan 8.380 nan 0.000 0.424 189 I N 0.856 121.505 120.570 0.131 0.000 2.179 189 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 189 I C 2.329 178.530 176.117 0.140 0.000 1.088 189 I CA 1.065 62.443 61.300 0.130 0.000 1.357 189 I CB -0.130 37.921 38.000 0.084 0.000 1.051 189 I HN 0.093 nan 8.210 nan 0.000 0.409 190 R N 0.615 121.179 120.500 0.108 0.000 2.096 190 R HA -0.146 4.193 4.340 -0.003 0.000 0.235 190 R C 2.428 178.780 176.300 0.087 0.000 1.127 190 R CA 1.477 57.626 56.100 0.082 0.000 0.968 190 R CB -0.487 29.860 30.300 0.079 0.000 0.861 190 R HN 0.393 nan 8.270 nan 0.000 0.440 191 A N 0.862 123.753 122.820 0.118 0.000 1.902 191 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 191 A C 1.925 179.597 177.584 0.145 0.000 1.181 191 A CA 1.142 53.252 52.037 0.122 0.000 0.623 191 A CB -0.603 18.474 19.000 0.128 0.000 0.818 191 A HN 0.358 nan 8.150 nan 0.000 0.443 192 F N 0.639 120.596 119.950 0.011 0.000 2.146 192 F HA -0.105 4.421 4.527 -0.003 0.000 0.298 192 F C 1.894 177.643 175.800 -0.086 0.000 1.096 192 F CA 1.349 59.319 58.000 -0.049 0.000 1.275 192 F CB -0.315 38.638 39.000 -0.077 0.000 1.008 192 F HN 0.179 nan 8.300 nan 0.000 0.480 193 I N -0.037 120.407 120.570 -0.210 0.000 2.226 193 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 193 I C 2.503 178.513 176.117 -0.179 0.000 1.100 193 I CA 0.855 61.983 61.300 -0.286 0.000 1.374 193 I CB -0.448 37.475 38.000 -0.128 0.000 1.057 193 I HN 0.004 nan 8.210 nan 0.000 0.413 194 R N 0.928 121.393 120.500 -0.059 0.000 2.091 194 R HA -0.114 4.224 4.340 -0.003 0.000 0.238 194 R C 2.326 178.638 176.300 0.020 0.000 1.136 194 R CA 1.658 57.762 56.100 0.006 0.000 0.959 194 R CB -1.101 29.224 30.300 0.040 0.000 0.856 194 R HN 0.398 nan 8.270 nan 0.000 0.437 195 A N 1.017 123.848 122.820 0.017 0.000 1.902 195 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 195 A C 2.211 179.907 177.584 0.187 0.000 1.181 195 A CA 1.091 53.223 52.037 0.159 0.000 0.623 195 A CB -0.538 18.606 19.000 0.240 0.000 0.818 195 A HN 0.211 nan 8.150 nan 0.000 0.443 196 L N 0.293 121.373 121.223 -0.237 0.000 2.046 196 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 196 L C 2.217 179.181 176.870 0.158 0.000 1.077 196 L CA 2.270 56.953 54.840 -0.262 0.000 0.747 196 L CB -0.633 40.975 42.059 -0.752 0.000 0.896 196 L HN 0.491 nan 8.230 nan 0.000 0.432 197 E N -0.527 119.737 120.200 0.108 0.000 2.150 197 E HA -0.146 4.203 4.350 -0.003 0.000 0.193 197 E C 1.974 178.611 176.600 0.062 0.000 0.985 197 E CA 1.001 57.501 56.400 0.166 0.000 0.814 197 E CB -0.211 29.564 29.700 0.125 0.000 0.752 197 E HN 0.619 nan 8.360 nan 0.000 0.466 198 A N 0.638 123.493 122.820 0.059 0.000 2.209 198 A HA -0.103 4.215 4.320 -0.003 0.000 0.212 198 A C 0.944 178.413 177.584 -0.192 0.000 1.158 198 A CA 0.856 52.860 52.037 -0.055 0.000 0.742 198 A CB -0.395 18.576 19.000 -0.050 0.000 0.790 198 A HN 0.183 nan 8.150 nan 0.000 0.472 199 H N -0.971 118.125 119.070 0.044 0.000 2.528 199 H HA 0.215 4.769 4.556 -0.003 0.000 0.282 199 H C 0.352 175.626 175.328 -0.091 0.000 1.097 199 H CA -0.177 55.904 56.048 0.056 0.000 1.121 199 H CB 0.191 30.093 29.762 0.235 0.000 1.590 199 H HN 0.365 nan 8.280 nan 0.000 0.553 200 K N 3.291 123.519 120.400 -0.285 0.000 2.412 200 K HA 0.058 4.377 4.320 -0.003 0.000 0.284 200 K C -2.328 174.022 176.600 -0.415 0.000 1.046 200 K CA -1.529 54.241 56.287 -0.862 0.000 0.999 200 K CB 0.467 32.400 32.500 -0.945 0.000 0.941 200 K HN 0.098 nan 8.250 nan 0.000 0.474 201 P HA 0.013 nan 4.420 nan 0.000 0.271 201 P C -0.297 176.928 177.300 -0.126 0.000 1.216 201 P CA -0.029 62.994 63.100 -0.129 0.000 0.776 201 P CB 1.000 32.677 31.700 -0.038 0.000 0.881 202 E N 2.622 122.774 120.200 -0.080 0.000 2.110 202 E HA -0.237 4.112 4.350 -0.003 0.000 0.225 202 E C 2.073 178.642 176.600 -0.052 0.000 1.063 202 E CA 2.486 58.848 56.400 -0.063 0.000 0.906 202 E CB -1.253 28.424 29.700 -0.039 0.000 0.795 202 E HN 0.737 nan 8.360 nan 0.000 0.479 203 G N -0.099 108.682 108.800 -0.031 0.000 2.920 203 G HA2 0.206 4.164 3.960 -0.003 0.000 0.208 203 G HA3 0.206 4.164 3.960 -0.003 0.000 0.208 203 G C 0.266 175.161 174.900 -0.008 0.000 1.159 203 G CA 0.161 45.252 45.100 -0.016 0.000 0.784 203 G HN 0.428 nan 8.290 nan 0.000 0.535 204 A N 0.367 123.175 122.820 -0.021 0.000 2.548 204 A HA 0.475 4.793 4.320 -0.003 0.000 0.247 204 A C 0.399 177.993 177.584 0.018 0.000 1.067 204 A CA 0.198 52.243 52.037 0.013 0.000 0.757 204 A CB 0.224 19.222 19.000 -0.003 0.000 0.996 204 A HN 0.341 nan 8.150 nan 0.000 0.504 205 K N 2.353 122.778 120.400 0.042 0.000 2.208 205 K HA 0.619 4.937 4.320 -0.003 0.000 0.247 205 K C 0.501 177.136 176.600 0.058 0.000 0.953 205 K CA 0.494 56.804 56.287 0.037 0.000 0.837 205 K CB 1.253 33.770 32.500 0.028 0.000 1.131 205 K HN 1.947 nan 8.250 nan 0.000 0.431 206 G N 0.847 109.678 108.800 0.052 0.000 2.725 206 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.220 206 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.220 206 G C -0.864 174.091 174.900 0.090 0.000 1.357 206 G CA -0.463 44.674 45.100 0.060 0.000 0.866 206 G HN 0.656 nan 8.290 nan 0.000 0.548 207 T N 1.042 115.649 114.554 0.089 0.000 2.817 207 T HA 0.328 4.676 4.350 -0.003 0.000 0.295 207 T C 1.037 175.838 174.700 0.169 0.000 0.958 207 T CA 0.752 62.919 62.100 0.112 0.000 1.157 207 T CB 1.000 69.911 68.868 0.072 0.000 0.898 207 T HN 0.747 nan 8.240 nan 0.000 0.536 208 F N 3.312 123.276 119.950 0.024 0.000 2.094 208 F HA 0.256 4.781 4.527 -0.003 0.000 0.291 208 F C 0.866 176.673 175.800 0.013 0.000 1.109 208 F CA 0.640 58.652 58.000 0.020 0.000 1.221 208 F CB -0.121 38.891 39.000 0.019 0.000 1.014 208 F HN 0.399 nan 8.300 nan 0.000 0.473 209 L N 2.238 123.385 121.223 -0.127 0.000 2.328 209 L HA 0.271 4.609 4.340 -0.003 0.000 0.280 209 L C 1.295 178.098 176.870 -0.111 0.000 1.111 209 L CA -0.205 54.494 54.840 -0.235 0.000 0.909 209 L CB 0.726 42.672 42.059 -0.189 0.000 1.277 209 L HN 0.121 nan 8.230 nan 0.000 0.433 210 R N 1.130 121.569 120.500 -0.102 0.000 2.075 210 R HA -0.024 4.314 4.340 -0.003 0.000 0.232 210 R C 0.331 176.590 176.300 -0.067 0.000 1.126 210 R CA 1.114 57.186 56.100 -0.048 0.000 0.963 210 R CB 0.051 30.339 30.300 -0.020 0.000 0.858 210 R HN 0.693 nan 8.270 nan 0.000 0.435 211 S N -1.029 114.609 115.700 -0.102 0.000 2.535 211 S HA 0.495 4.963 4.470 -0.003 0.000 0.272 211 S C -0.850 173.567 174.600 -0.306 0.000 1.149 211 S CA -1.128 56.947 58.200 -0.210 0.000 0.888 211 S CB 2.305 65.403 63.200 -0.170 0.000 1.110 211 S HN -0.122 nan 8.310 nan 0.000 0.463 212 V N 2.603 122.236 119.914 -0.467 0.000 2.735 212 V HA 0.687 4.805 4.120 -0.003 0.000 0.310 212 V C -1.553 174.206 176.094 -0.559 0.000 1.061 212 V CA -0.599 61.495 62.300 -0.343 0.000 0.913 212 V CB 1.399 33.112 31.823 -0.183 0.000 1.005 212 V HN 0.960 nan 8.190 nan 0.000 0.428 213 Y N 1.654 121.984 120.300 0.049 0.000 2.545 213 Y HA 0.764 5.312 4.550 -0.003 0.000 0.348 213 Y C -0.256 175.681 175.900 0.062 0.000 1.002 213 Y CA -1.113 57.008 58.100 0.034 0.000 1.039 213 Y CB 2.200 40.655 38.460 -0.009 0.000 1.271 213 Y HN 0.333 nan 8.280 nan 0.000 0.467 214 V N 1.286 121.308 119.914 0.180 0.000 2.555 214 V HA 0.768 4.886 4.120 -0.003 0.000 0.302 214 V C -0.343 175.790 176.094 0.065 0.000 1.038 214 V CA -0.401 61.963 62.300 0.106 0.000 0.887 214 V CB 1.925 33.765 31.823 0.028 0.000 0.991 214 V HN 0.897 nan 8.190 nan 0.000 0.434 215 T N 2.216 116.803 114.554 0.054 0.000 2.821 215 T HA 0.629 4.978 4.350 -0.003 0.000 0.306 215 T C -0.325 174.366 174.700 -0.014 0.000 1.313 215 T CA 0.117 62.206 62.100 -0.018 0.000 1.012 215 T CB 1.995 70.795 68.868 -0.114 0.000 1.298 215 T HN 0.961 nan 8.240 nan 0.000 0.502 216 T N -0.369 114.162 114.554 -0.038 0.000 2.889 216 T HA 0.439 4.787 4.350 -0.003 0.000 0.278 216 T C 1.502 176.191 174.700 -0.018 0.000 0.995 216 T CA -0.023 62.060 62.100 -0.028 0.000 0.966 216 T CB 0.274 69.119 68.868 -0.038 0.000 1.237 216 T HN 0.506 nan 8.240 nan 0.000 0.591 217 T N 0.551 115.108 114.554 0.006 0.000 2.544 217 T HA -0.121 4.228 4.350 -0.003 0.000 0.264 217 T C 1.018 175.718 174.700 0.000 0.000 1.096 217 T CA 1.638 63.753 62.100 0.026 0.000 1.181 217 T CB -0.394 68.527 68.868 0.089 0.000 0.864 217 T HN 0.622 nan 8.240 nan 0.000 0.415 218 M N 1.330 120.930 119.600 -0.001 0.000 2.944 218 M HA 0.455 4.934 4.480 -0.003 0.000 0.235 218 M C -0.390 175.900 176.300 -0.016 0.000 1.188 218 M CA -0.373 54.921 55.300 -0.009 0.000 0.688 218 M CB 0.465 33.077 32.600 0.020 0.000 1.406 218 M HN 0.316 nan 8.290 nan 0.000 0.479 219 G N 1.274 110.047 108.800 -0.045 0.000 2.818 219 G HA2 0.785 4.743 3.960 -0.003 0.000 0.286 219 G HA3 0.785 4.743 3.960 -0.003 0.000 0.286 219 G C -3.270 171.582 174.900 -0.081 0.000 1.364 219 G CA -1.030 44.042 45.100 -0.046 0.000 0.938 219 G HN 0.277 nan 8.290 nan 0.000 0.490 220 P HA 0.360 nan 4.420 nan 0.000 0.274 220 P C -0.318 176.925 177.300 -0.095 0.000 1.237 220 P CA -0.252 62.793 63.100 -0.091 0.000 0.793 220 P CB 1.044 32.707 31.700 -0.062 0.000 0.977 221 S N -0.109 115.529 115.700 -0.103 0.000 2.616 221 S HA 0.478 4.947 4.470 -0.003 0.000 0.277 221 S C -0.305 174.304 174.600 0.015 0.000 1.234 221 S CA -0.685 57.473 58.200 -0.069 0.000 1.028 221 S CB 0.933 64.038 63.200 -0.158 0.000 0.988 221 S HN 0.164 nan 8.310 nan 0.000 0.522 222 V N 2.244 122.185 119.914 0.045 0.000 2.409 222 V HA 0.434 4.552 4.120 -0.003 0.000 0.291 222 V C 0.158 176.328 176.094 0.126 0.000 1.020 222 V CA -0.812 61.481 62.300 -0.011 0.000 0.848 222 V CB 1.374 33.054 31.823 -0.240 0.000 0.990 222 V HN 0.803 nan 8.190 nan 0.000 0.430 223 R N 5.038 125.651 120.500 0.189 0.000 2.340 223 R HA 0.650 4.988 4.340 -0.003 0.000 0.300 223 R C -0.450 175.891 176.300 0.068 0.000 1.069 223 R CA -0.195 55.922 56.100 0.029 0.000 0.984 223 R CB 0.659 30.955 30.300 -0.007 0.000 1.003 223 R HN 0.823 nan 8.270 nan 0.000 0.459 224 I N 0.363 120.901 120.570 -0.053 0.000 2.846 224 I HA 0.484 4.652 4.170 -0.003 0.000 0.307 224 I C -0.897 175.186 176.117 -0.058 0.000 1.053 224 I CA -1.316 59.987 61.300 0.005 0.000 1.050 224 I CB 2.070 40.076 38.000 0.010 0.000 1.239 224 I HN 0.459 nan 8.210 nan 0.000 0.439 225 N N 5.123 123.809 118.700 -0.022 0.000 2.406 225 N HA 0.336 5.074 4.740 -0.003 0.000 0.251 225 N C -1.668 173.781 175.510 -0.101 0.000 1.069 225 N CA -2.639 50.380 53.050 -0.052 0.000 0.947 225 N CB 1.009 39.496 38.487 0.001 0.000 1.111 225 N HN 0.469 nan 8.380 nan 0.000 0.497 226 P HA -0.107 nan 4.420 nan 0.000 0.225 226 P C -0.367 176.712 177.300 -0.367 0.000 1.148 226 P CA 1.294 64.183 63.100 -0.351 0.000 0.779 226 P CB 0.039 31.419 31.700 -0.533 0.000 0.780 227 H N -0.543 118.529 119.070 0.002 0.000 2.524 227 H HA 0.273 4.828 4.556 -0.003 0.000 0.297 227 H C 0.808 176.146 175.328 0.015 0.000 1.115 227 H CA -0.508 55.545 56.048 0.008 0.000 1.027 227 H CB 0.033 29.799 29.762 0.005 0.000 1.591 227 H HN 0.183 nan 8.280 nan 0.000 0.543 228 S N 0.000 115.745 115.700 0.075 0.000 2.498 228 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 228 S CA 0.000 58.241 58.200 0.068 0.000 1.107 228 S CB 0.000 63.233 63.200 0.056 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517