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 487d_1_H 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 -0.698 0.000 0.988 5 K CA 0.000 56.015 56.287 -0.453 0.000 0.838 5 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 6 R N 3.958 123.648 120.500 -1.350 0.000 2.416 6 R HA 0.075 4.415 4.340 0.000 0.000 0.247 6 R C -1.433 174.486 176.300 -0.636 0.000 1.178 6 R CA 0.145 55.801 56.100 -0.740 0.000 1.278 6 R CB 0.210 30.215 30.300 -0.492 0.000 1.386 6 R HN 0.629 nan 8.270 nan 0.000 0.765 7 Y N -2.658 117.625 120.300 -0.028 0.000 3.154 7 Y HA 0.282 4.832 4.550 0.000 0.000 0.278 7 Y C 0.871 176.757 175.900 -0.024 0.000 1.049 7 Y CA -0.867 57.215 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 1.530 122.122 120.500 0.154 0.000 2.153 8 R HA 0.163 4.503 4.340 0.000 0.000 0.218 8 R C 1.692 178.029 176.300 0.060 0.000 1.072 8 R CA 1.301 57.464 56.100 0.105 0.000 0.990 8 R CB 0.043 30.381 30.300 0.063 0.000 0.889 8 R HN 0.449 nan 8.270 nan 0.000 0.452 9 A N 0.606 123.451 122.820 0.042 0.000 2.021 9 A HA -0.036 4.284 4.320 0.000 0.000 0.216 9 A C 1.896 179.497 177.584 0.027 0.000 1.163 9 A CA 0.374 52.425 52.037 0.023 0.000 0.676 9 A CB -0.163 18.839 19.000 0.005 0.000 0.818 9 A HN 0.252 nan 8.150 nan 0.000 0.453 10 L N -0.972 120.278 121.223 0.044 0.000 2.109 10 L HA 0.055 4.395 4.340 0.000 0.000 0.207 10 L C 2.021 178.909 176.870 0.031 0.000 1.086 10 L CA 1.295 56.158 54.840 0.039 0.000 0.760 10 L CB -0.518 41.583 42.059 0.070 0.000 0.910 10 L HN 0.305 nan 8.230 nan 0.000 0.437 11 L N -1.053 120.195 121.223 0.041 0.000 2.395 11 L HA -0.083 4.257 4.340 0.000 0.000 0.218 11 L C 2.178 179.064 176.870 0.025 0.000 1.130 11 L CA 1.021 55.875 54.840 0.023 0.000 0.826 11 L CB -0.385 41.685 42.059 0.019 0.000 0.941 11 L HN 0.293 nan 8.230 nan 0.000 0.451 12 E N -0.818 119.398 120.200 0.028 0.000 2.299 12 E HA -0.116 4.234 4.350 0.000 0.000 0.193 12 E C 1.707 178.327 176.600 0.034 0.000 0.998 12 E CA 0.419 56.836 56.400 0.028 0.000 0.851 12 E CB 0.130 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 4.386 4.320 0.000 0.000 0.195 13 K C -0.071 176.567 176.600 0.063 0.000 1.035 13 K CA 0.246 56.557 56.287 0.039 0.000 1.003 13 K CB 0.776 33.288 32.500 0.020 0.000 0.793 13 K HN -0.107 nan 8.250 nan 0.000 0.494 14 V N 1.976 121.927 119.914 0.063 0.000 2.417 14 V HA 0.098 4.218 4.120 0.000 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 33.388 31.823 0.033 0.000 0.985 14 V HN 0.053 nan 8.190 nan 0.000 0.436 15 D N 7.388 127.935 120.400 0.245 0.000 2.313 15 D HA 0.300 4.940 4.640 0.000 0.000 0.239 15 D C -1.122 175.279 176.300 0.168 0.000 1.142 15 D CA -2.067 52.019 54.000 0.144 0.000 0.847 15 D CB 2.077 42.917 40.800 0.067 0.000 1.082 15 D HN 0.272 nan 8.370 nan 0.000 0.480 16 P HA -0.049 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 0.539 63.698 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 -0.098 118.630 118.700 0.048 0.000 2.235 17 N HA 0.046 4.786 4.740 0.000 0.000 0.209 17 N C 0.477 175.978 175.510 -0.015 0.000 1.122 17 N CA 0.026 53.088 53.050 0.020 0.000 0.845 17 N CB 0.817 39.307 38.487 0.005 0.000 1.004 17 N HN 0.308 nan 8.380 nan 0.000 0.499 18 K N 1.572 121.953 120.400 -0.033 0.000 2.185 18 K HA 0.294 4.614 4.320 0.000 0.000 0.269 18 K C -0.637 175.886 176.600 -0.129 0.000 0.987 18 K CA -0.505 55.677 56.287 -0.175 0.000 0.865 18 K CB 1.072 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 5.730 126.223 120.570 -0.128 0.000 2.291 19 I HA 0.140 4.310 4.170 0.000 0.000 0.290 19 I C -0.393 175.691 176.117 -0.055 0.000 1.050 19 I CA -0.496 60.785 61.300 -0.032 0.000 1.245 19 I CB -0.398 37.581 38.000 -0.036 0.000 1.405 19 I HN 0.574 nan 8.210 nan 0.000 0.478 20 Y N 3.994 124.286 120.300 -0.013 0.000 2.300 20 Y HA 0.237 4.787 4.550 0.000 0.000 0.328 20 Y C 1.654 177.554 175.900 0.000 0.000 1.270 20 Y CA -0.297 57.804 58.100 0.001 0.000 1.352 20 Y CB 0.670 39.139 38.460 0.013 0.000 1.286 20 Y HN 0.576 nan 8.280 nan 0.000 0.536 21 T N -1.475 113.185 114.554 0.176 0.000 2.849 21 T HA 0.262 4.612 4.350 0.000 0.000 0.284 21 T C 1.193 175.968 174.700 0.125 0.000 1.004 21 T CA -0.560 61.606 62.100 0.111 0.000 1.021 21 T CB 0.599 69.520 68.868 0.089 0.000 1.013 21 T HN 0.615 nan 8.240 nan 0.000 0.527 22 I N 0.516 121.137 120.570 0.085 0.000 2.264 22 I HA -0.167 4.003 4.170 0.000 0.000 0.248 22 I C 2.210 178.379 176.117 0.086 0.000 1.111 22 I CA 1.388 62.731 61.300 0.072 0.000 1.382 22 I CB -0.295 37.738 38.000 0.056 0.000 1.060 22 I HN 0.716 nan 8.210 nan 0.000 0.418 23 D N 0.568 121.037 120.400 0.114 0.000 2.117 23 D HA -0.158 4.482 4.640 0.000 0.000 0.198 23 D C 2.055 178.520 176.300 0.275 0.000 0.982 23 D CA 1.173 55.273 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 0.873 121.206 120.200 0.221 0.000 2.077 24 E HA -0.124 4.226 4.350 0.000 0.000 0.193 24 E C 2.144 178.845 176.600 0.169 0.000 0.989 24 E CA 0.886 57.429 56.400 0.240 0.000 0.800 24 E CB -0.012 29.864 29.700 0.293 0.000 0.746 24 E HN 0.148 nan 8.360 nan 0.000 0.452 25 A N 1.467 124.338 122.820 0.086 0.000 1.933 25 A HA -0.107 4.213 4.320 0.000 0.000 0.218 25 A C 2.388 179.950 177.584 -0.036 0.000 1.175 25 A CA 1.609 53.609 52.037 -0.061 0.000 0.628 25 A CB -0.590 18.379 19.000 -0.051 0.000 0.814 25 A HN 0.292 nan 8.150 nan 0.000 0.444 26 A N -0.736 122.080 122.820 -0.006 0.000 1.933 26 A HA -0.173 4.148 4.320 0.000 0.000 0.218 26 A C 1.948 179.453 177.584 -0.132 0.000 1.175 26 A CA 1.984 53.973 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 -1.602 117.467 119.070 -0.001 0.000 2.372 27 H HA 0.029 4.586 4.556 0.000 0.000 0.301 27 H C 1.907 177.223 175.328 -0.019 0.000 1.065 27 H CA 1.363 57.411 56.048 0.000 0.000 1.364 27 H CB -0.123 29.648 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 4.233 4.340 0.000 0.000 0.208 28 L C 2.215 179.055 176.870 -0.050 0.000 1.077 28 L CA 1.108 55.940 54.840 -0.013 0.000 0.747 28 L CB -0.644 41.341 42.059 -0.122 0.000 0.896 28 L HN 0.152 nan 8.230 nan 0.000 0.432 29 V N -0.228 119.645 119.914 -0.069 0.000 2.469 29 V HA -0.316 3.804 4.120 0.000 0.000 0.251 29 V C 2.554 178.618 176.094 -0.051 0.000 1.064 29 V CA 1.891 64.149 62.300 -0.071 0.000 1.066 29 V CB -0.473 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 -0.419 119.959 120.400 -0.036 0.000 2.211 30 K HA -0.151 4.169 4.320 0.000 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 -0.099 32.393 32.500 -0.013 0.000 0.732 30 K HN 0.597 nan 8.250 nan 0.000 0.451 31 E N 0.470 120.661 120.200 -0.016 0.000 2.502 31 E HA 0.001 4.351 4.350 0.000 0.000 0.194 31 E C 1.360 177.944 176.600 -0.026 0.000 1.062 31 E CA 0.223 56.614 56.400 -0.014 0.000 0.867 31 E CB 0.196 29.896 29.700 -0.001 0.000 0.888 31 E HN 0.238 nan 8.360 nan 0.000 0.510 32 L N -0.339 120.862 121.223 -0.036 0.000 2.556 32 L HA 0.242 4.582 4.340 0.000 0.000 0.226 32 L C 1.691 178.533 176.870 -0.046 0.000 1.089 32 L CA -0.015 54.802 54.840 -0.039 0.000 0.864 32 L CB 0.265 42.295 42.059 -0.049 0.000 1.067 32 L HN -0.007 nan 8.230 nan 0.000 0.477 33 A N -0.074 122.714 122.820 -0.053 0.000 2.648 33 A HA 0.170 4.490 4.320 0.000 0.000 0.269 33 A C 0.565 178.097 177.584 -0.087 0.000 1.392 33 A CA -0.040 51.955 52.037 -0.070 0.000 1.019 33 A CB -0.821 18.140 19.000 -0.064 0.000 1.009 33 A HN 0.143 nan 8.150 nan 0.000 0.565 34 T N 1.864 116.373 114.554 -0.076 0.000 3.781 34 T HA 0.524 4.874 4.350 0.000 0.000 0.286 34 T C 0.320 174.950 174.700 -0.116 0.000 1.277 34 T CA 0.787 62.838 62.100 -0.083 0.000 1.136 34 T CB -0.287 68.546 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 0.830 5.150 4.320 0.000 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 0.093 120.191 120.400 -0.503 0.000 2.276 36 K HA 0.523 4.843 4.320 0.000 0.000 0.259 36 K C 0.231 176.223 176.600 -1.014 0.000 1.001 36 K CA 0.894 56.861 56.287 -0.534 0.000 0.927 36 K CB -0.527 31.776 32.500 -0.328 0.000 0.969 36 K HN 1.317 nan 8.250 nan 0.000 0.490 37 F N -2.345 117.587 119.950 -0.031 0.000 1.422 37 F HA -0.315 4.212 4.527 0.000 0.000 0.095 37 F C -0.104 175.675 175.800 -0.034 0.000 0.130 37 F CA 0.115 58.094 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 1.344 121.964 120.400 0.368 0.000 2.396 38 D HA 0.268 4.908 4.640 0.000 0.000 0.225 38 D C -0.517 175.946 176.300 0.273 0.000 1.121 38 D CA -0.163 53.955 54.000 0.196 0.000 0.853 38 D CB 0.612 41.479 40.800 0.112 0.000 1.043 38 D HN 0.572 nan 8.370 nan 0.000 0.500 39 E N 1.528 121.815 120.200 0.144 0.000 2.360 39 E HA 0.127 4.477 4.350 0.000 0.000 0.269 39 E C -0.341 176.277 176.600 0.031 0.000 1.022 39 E CA -0.111 56.365 56.400 0.126 0.000 0.887 39 E CB 0.623 30.326 29.700 0.005 0.000 0.990 39 E HN 0.252 nan 8.360 nan 0.000 0.426 40 T N 3.068 117.640 114.554 0.029 0.000 2.851 40 T HA 0.211 4.562 4.350 0.000 0.000 0.298 40 T C -0.468 174.192 174.700 -0.067 0.000 0.977 40 T CA -0.567 61.502 62.100 -0.051 0.000 1.126 40 T CB 0.797 69.642 68.868 -0.038 0.000 0.916 40 T HN 0.165 nan 8.240 nan 0.000 0.529 41 V N 4.496 124.334 119.914 -0.126 0.000 2.427 41 V HA 0.398 4.518 4.120 0.000 0.000 0.286 41 V C 0.215 176.248 176.094 -0.101 0.000 1.034 41 V CA -0.578 61.659 62.300 -0.106 0.000 0.893 41 V CB 1.398 33.137 31.823 -0.141 0.000 0.982 41 V HN 0.857 nan 8.190 nan 0.000 0.452 42 E N 2.863 123.035 120.200 -0.046 0.000 2.336 42 E HA 0.684 5.034 4.350 0.000 0.000 0.267 42 E C -1.612 174.982 176.600 -0.010 0.000 0.906 42 E CA -0.848 55.504 56.400 -0.080 0.000 0.781 42 E CB 2.891 32.550 29.700 -0.068 0.000 1.261 42 E HN 0.372 nan 8.360 nan 0.000 0.436 43 V N 2.118 121.955 119.914 -0.129 0.000 2.513 43 V HA 0.323 4.443 4.120 0.000 0.000 0.299 43 V C -0.476 175.622 176.094 0.006 0.000 1.035 43 V CA -0.633 61.688 62.300 0.035 0.000 0.889 43 V CB 1.369 33.240 31.823 0.080 0.000 0.988 43 V HN 0.599 nan 8.190 nan 0.000 0.440 44 H N 2.460 121.623 119.070 0.155 0.000 2.637 44 H HA 0.826 5.382 4.556 0.000 0.000 0.363 44 H C -0.380 175.090 175.328 0.237 0.000 1.131 44 H CA -0.502 55.664 56.048 0.198 0.000 1.183 44 H CB 2.505 32.331 29.762 0.105 0.000 1.637 44 H HN 0.788 nan 8.280 nan 0.000 0.531 45 A N 2.364 125.359 122.820 0.292 0.000 2.515 45 A HA 0.474 4.795 4.320 0.000 0.000 0.298 45 A C -1.018 176.628 177.584 0.104 0.000 1.059 45 A CA -0.864 51.261 52.037 0.148 0.000 0.698 45 A CB 1.771 20.766 19.000 -0.008 0.000 1.289 45 A HN 0.623 nan 8.150 nan 0.000 0.404 46 K N 1.528 121.968 120.400 0.067 0.000 2.263 46 K HA 0.599 4.919 4.320 0.000 0.000 0.272 46 K C -0.985 175.567 176.600 -0.080 0.000 1.033 46 K CA 0.035 56.344 56.287 0.035 0.000 0.884 46 K CB 1.046 33.596 32.500 0.082 0.000 1.107 46 K HN 0.599 nan 8.250 nan 0.000 0.460 47 L N 1.152 122.308 121.223 -0.112 0.000 2.343 47 L HA 0.425 4.765 4.340 0.000 0.000 0.275 47 L C 1.073 177.900 176.870 -0.071 0.000 1.056 47 L CA -0.862 53.836 54.840 -0.236 0.000 0.804 47 L CB 1.441 43.335 42.059 -0.275 0.000 1.203 47 L HN 0.717 nan 8.230 nan 0.000 0.440 48 G N 3.546 112.334 108.800 -0.020 0.000 3.209 48 G HA2 0.486 4.446 3.960 0.000 0.000 0.274 48 G HA3 0.486 4.446 3.960 0.000 0.000 0.274 48 G C -0.210 174.793 174.900 0.172 0.000 0.850 48 G CA -0.078 45.081 45.100 0.098 0.000 1.907 48 G HN 0.538 nan 8.290 nan 0.000 0.591 49 I N -2.677 117.972 120.570 0.131 0.000 3.174 49 I HA 0.624 4.794 4.170 0.000 0.000 0.313 49 I C -1.622 174.548 176.117 0.089 0.000 1.155 49 I CA -1.458 59.925 61.300 0.138 0.000 0.977 49 I CB 2.740 40.850 38.000 0.183 0.000 1.248 49 I HN -0.055 nan 8.210 nan 0.000 0.453 50 D N 4.495 124.942 120.400 0.078 0.000 2.412 50 D HA 0.341 4.981 4.640 0.000 0.000 0.224 50 D C -1.687 174.649 176.300 0.059 0.000 1.093 50 D CA -2.494 51.541 54.000 0.058 0.000 0.850 50 D CB 1.584 42.412 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 0.844 178.170 177.300 0.044 0.000 1.148 51 P CA 0.533 63.666 63.100 0.054 0.000 0.779 51 P CB 0.427 32.157 31.700 0.050 0.000 0.780 52 R N -0.776 119.747 120.500 0.038 0.000 2.310 52 R HA 0.153 4.493 4.340 0.000 0.000 0.202 52 R C 0.986 177.304 176.300 0.031 0.000 0.933 52 R CA -0.009 56.110 56.100 0.032 0.000 1.054 52 R CB 0.060 30.376 30.300 0.027 0.000 0.985 52 R HN 0.131 nan 8.270 nan 0.000 0.489 53 R N 0.142 120.664 120.500 0.036 0.000 2.229 53 R HA 0.192 4.532 4.340 0.000 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 1.518 31.839 30.300 0.035 0.000 1.119 53 R HN 0.023 nan 8.270 nan 0.000 0.456 54 S N 1.641 117.359 115.700 0.030 0.000 2.419 54 S HA -0.150 4.320 4.470 0.000 0.000 0.233 54 S C 1.096 175.714 174.600 0.031 0.000 1.016 54 S CA 1.498 59.715 58.200 0.029 0.000 0.974 54 S CB -0.075 63.138 63.200 0.023 0.000 0.786 54 S HN 0.718 nan 8.310 nan 0.000 0.492 55 D N 0.652 121.069 120.400 0.028 0.000 2.349 55 D HA -0.040 4.600 4.640 0.000 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 4.513 4.340 0.000 0.000 0.219 56 Q C -0.149 175.906 176.000 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 0.703 119.452 118.700 0.081 0.000 2.530 57 N HA 0.196 4.936 4.740 0.000 0.000 0.277 57 N C -0.831 174.753 175.510 0.124 0.000 1.168 57 N CA 0.198 53.306 53.050 0.096 0.000 0.979 57 N CB 1.660 40.187 38.487 0.067 0.000 1.141 57 N HN -0.133 nan 8.380 nan 0.000 0.459 58 V N 2.272 122.281 119.914 0.159 0.000 2.409 58 V HA 0.472 4.592 4.120 0.000 0.000 0.291 58 V C -0.053 176.139 176.094 0.163 0.000 1.020 58 V CA -0.612 61.818 62.300 0.215 0.000 0.848 58 V CB 1.359 33.379 31.823 0.329 0.000 0.990 58 V HN 0.678 nan 8.190 nan 0.000 0.430 59 R N 3.030 123.569 120.500 0.064 0.000 2.584 59 R HA 0.803 5.144 4.340 0.000 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 2.089 32.347 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 -0.989 0.000 2.428 60 G HA2 0.415 4.375 3.960 0.000 0.000 0.304 60 G HA3 0.415 4.375 3.960 0.000 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 -2.829 111.272 114.554 -0.755 0.000 2.906 61 T HA 0.769 5.119 4.350 0.000 0.000 0.295 61 T C -1.220 173.535 174.700 0.092 0.000 1.061 61 T CA -0.697 61.222 62.100 -0.301 0.000 1.000 61 T CB 1.852 70.648 68.868 -0.121 0.000 1.103 61 T HN 1.819 nan 8.240 nan 0.000 0.486 62 V N 1.244 121.311 119.914 0.255 0.000 2.638 62 V HA 0.663 4.783 4.120 0.000 0.000 0.306 62 V C -0.733 175.469 176.094 0.179 0.000 1.052 62 V CA -0.536 61.949 62.300 0.307 0.000 0.885 62 V CB 2.277 34.370 31.823 0.450 0.000 0.999 62 V HN 1.108 nan 8.190 nan 0.000 0.424 63 S N 8.120 123.901 115.700 0.135 0.000 2.464 63 S HA 0.498 4.968 4.470 0.000 0.000 0.313 63 S C -0.160 174.488 174.600 0.080 0.000 1.078 63 S CA -0.396 57.856 58.200 0.087 0.000 1.096 63 S CB 0.023 63.259 63.200 0.061 0.000 1.032 63 S HN 0.653 nan 8.310 nan 0.000 0.498 64 L N 5.015 126.290 121.223 0.086 0.000 2.453 64 L HA 0.146 4.486 4.340 0.000 0.000 0.272 64 L C -0.788 176.085 176.870 0.005 0.000 1.182 64 L CA -1.450 53.438 54.840 0.079 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 1.407 64.309 63.100 -0.331 0.000 0.790 65 P CB 0.240 31.672 31.700 -0.445 0.000 0.780 66 H N -2.432 116.685 119.070 0.078 0.000 2.768 66 H HA 0.426 4.982 4.556 0.000 0.000 0.371 66 H C 1.208 176.606 175.328 0.117 0.000 1.151 66 H CA -0.065 56.012 56.048 0.049 0.000 1.165 66 H CB 2.013 31.773 29.762 -0.004 0.000 1.722 66 H HN 0.066 nan 8.280 nan 0.000 0.543 67 G N 1.253 110.157 108.800 0.172 0.000 2.241 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 67 G C 0.024 175.013 174.900 0.148 0.000 0.998 67 G CA 0.354 45.578 45.100 0.205 0.000 0.621 67 G HN 0.430 nan 8.290 nan 0.000 0.519 68 L N -0.471 120.816 121.223 0.106 0.000 2.391 68 L HA 0.773 5.113 4.340 0.000 0.000 0.266 68 L C 1.526 178.425 176.870 0.049 0.000 1.035 68 L CA -0.218 54.668 54.840 0.075 0.000 0.877 68 L CB 1.181 43.282 42.059 0.069 0.000 1.504 68 L HN 1.288 nan 8.230 nan 0.000 0.503 69 G N -0.255 108.568 108.800 0.039 0.000 2.499 69 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 69 G HA3 -0.217 3.743 3.960 0.000 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 0.957 121.368 120.400 0.017 0.000 2.020 70 K HA -0.208 4.112 4.320 0.000 0.000 0.212 70 K C 2.785 179.396 176.600 0.017 0.000 1.050 70 K CA 2.619 58.914 56.287 0.013 0.000 0.929 70 K CB -0.795 31.710 32.500 0.009 0.000 0.714 70 K HN 0.858 nan 8.250 nan 0.000 0.443 71 Q N 0.819 120.632 119.800 0.023 0.000 2.248 71 Q HA -0.088 4.252 4.340 0.000 0.000 0.208 71 Q C 0.523 176.548 176.000 0.043 0.000 0.984 71 Q CA 0.759 56.579 55.803 0.029 0.000 0.875 71 Q CB -0.497 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 2.549 122.491 119.914 0.048 0.000 2.485 72 V HA 0.029 4.150 4.120 0.000 0.000 0.287 72 V C 0.304 176.438 176.094 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 32.330 31.823 0.064 0.000 0.967 72 V HN 0.279 nan 8.190 nan 0.000 0.479 73 R N 3.827 124.390 120.500 0.106 0.000 2.205 73 R HA 0.431 4.771 4.340 0.000 0.000 0.342 73 R C -0.769 175.648 176.300 0.196 0.000 1.058 73 R CA -0.317 55.864 56.100 0.135 0.000 0.904 73 R CB 1.006 31.467 30.300 0.269 0.000 1.089 73 R HN 0.581 nan 8.270 nan 0.000 0.471 74 V N 5.287 125.266 119.914 0.108 0.000 2.432 74 V HA 0.192 4.312 4.120 0.000 0.000 0.275 74 V C -0.276 175.909 176.094 0.152 0.000 1.043 74 V CA -0.763 61.604 62.300 0.112 0.000 0.925 74 V CB 1.282 33.133 31.823 0.047 0.000 0.985 74 V HN 0.471 nan 8.190 nan 0.000 0.466 75 L N 5.604 126.890 121.223 0.103 0.000 2.272 75 L HA 0.848 5.188 4.340 0.000 0.000 0.289 75 L C 0.159 177.012 176.870 -0.027 0.000 1.032 75 L CA -0.187 54.681 54.840 0.046 0.000 0.810 75 L CB 0.921 42.748 42.059 -0.387 0.000 1.205 75 L HN 0.708 nan 8.230 nan 0.000 0.422 76 A N 6.738 129.574 122.820 0.027 0.000 2.303 76 A HA 0.767 5.087 4.320 0.000 0.000 0.320 76 A C -0.650 176.937 177.584 0.004 0.000 1.192 76 A CA -0.485 51.554 52.037 0.004 0.000 0.821 76 A CB 0.363 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 2.182 122.742 120.570 -0.016 0.000 2.362 77 I HA 0.650 4.820 4.170 0.000 0.000 0.289 77 I C 0.420 176.537 176.117 -0.001 0.000 0.994 77 I CA -0.087 61.208 61.300 -0.009 0.000 1.158 77 I CB 1.695 39.680 38.000 -0.025 0.000 1.315 77 I HN 0.786 nan 8.210 nan 0.000 0.451 78 A N 6.193 129.021 122.820 0.013 0.000 2.534 78 A HA 0.865 5.185 4.320 0.000 0.000 0.300 78 A C -1.335 176.268 177.584 0.032 0.000 1.223 78 A CA -0.737 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 -1.131 119.297 120.400 0.047 0.000 2.508 79 K HA 0.584 4.904 4.320 0.000 0.000 0.260 79 K C 0.355 176.979 176.600 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 2.114 nan 8.250 nan 0.000 0.437 80 G N 1.791 110.607 108.800 0.026 0.000 2.574 80 G HA2 -0.401 3.559 3.960 0.000 0.000 0.286 80 G HA3 -0.401 3.559 3.960 0.000 0.000 0.286 80 G C 0.547 175.456 174.900 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 0.593 120.799 120.200 0.010 0.000 2.478 81 E HA 0.149 4.499 4.350 0.000 0.000 0.198 81 E C 1.900 178.511 176.600 0.018 0.000 1.046 81 E CA 1.457 57.863 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 4.379 4.320 0.000 0.000 0.201 82 K C 1.790 178.411 176.600 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 0.961 121.548 120.570 0.028 0.000 2.252 83 I HA -0.242 3.929 4.170 0.000 0.000 0.245 83 I C 2.185 178.313 176.117 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 0.029 nan 8.210 nan 0.000 0.414 84 K N 0.679 121.088 120.400 0.015 0.000 2.057 84 K HA -0.234 4.086 4.320 0.000 0.000 0.207 84 K C 1.906 178.513 176.600 0.011 0.000 1.049 84 K CA 1.408 57.701 56.287 0.010 0.000 0.931 84 K CB -0.406 32.098 32.500 0.007 0.000 0.714 84 K HN 0.408 nan 8.250 nan 0.000 0.440 85 E N 0.471 120.680 120.200 0.015 0.000 2.077 85 E HA -0.160 4.190 4.350 0.000 0.000 0.193 85 E C 1.838 178.448 176.600 0.016 0.000 0.989 85 E CA 1.121 57.531 56.400 0.016 0.000 0.800 85 E CB 0.003 29.718 29.700 0.024 0.000 0.746 85 E HN 0.253 nan 8.360 nan 0.000 0.452 86 A N 0.956 123.787 122.820 0.018 0.000 1.930 86 A HA -0.207 4.113 4.320 0.000 0.000 0.217 86 A C 1.912 179.502 177.584 0.010 0.000 1.175 86 A CA 1.590 53.637 52.037 0.016 0.000 0.627 86 A CB -0.455 18.558 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 4.130 4.350 0.000 0.000 0.192 87 E C 2.061 178.662 176.600 0.001 0.000 0.991 87 E CA 1.252 57.655 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 1.109 121.310 120.200 0.003 0.000 2.118 88 E HA -0.154 4.196 4.350 0.000 0.000 0.195 88 E C 1.737 178.337 176.600 0.000 0.000 0.992 88 E CA 1.383 57.784 56.400 0.002 0.000 0.804 88 E CB -0.206 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 -0.662 122.159 122.820 0.002 0.000 2.168 89 A HA 0.231 4.551 4.320 0.000 0.000 0.215 89 A C 1.733 179.315 177.584 -0.003 0.000 1.152 89 A CA 1.152 53.189 52.037 0.001 0.000 0.716 89 A CB -0.709 18.294 19.000 0.005 0.000 0.794 89 A HN 0.560 nan 8.150 nan 0.000 0.465 90 G N -2.075 106.721 108.800 -0.008 0.000 2.132 90 G HA2 0.147 4.107 3.960 0.000 0.000 0.228 90 G HA3 0.147 4.107 3.960 0.000 0.000 0.228 90 G C 0.331 175.215 174.900 -0.026 0.000 1.000 90 G CA 0.223 45.313 45.100 -0.017 0.000 0.693 90 G HN 1.559 nan 8.290 nan 0.000 0.515 91 A N -0.315 122.493 122.820 -0.019 0.000 2.498 91 A HA 0.530 4.850 4.320 0.000 0.000 0.239 91 A C 1.153 178.694 177.584 -0.071 0.000 1.068 91 A CA 1.082 53.106 52.037 -0.022 0.000 0.766 91 A CB 0.230 19.233 19.000 0.005 0.000 1.003 91 A HN 0.346 nan 8.150 nan 0.000 0.497 92 D N -0.515 119.801 120.400 -0.140 0.000 2.144 92 D HA 0.022 4.662 4.640 0.000 0.000 0.200 92 D C -0.555 175.411 176.300 -0.556 0.000 0.978 92 D CA 1.956 55.720 54.000 -0.392 0.000 0.833 92 D CB -0.070 40.402 40.800 -0.548 0.000 0.961 92 D HN 0.595 nan 8.370 nan 0.000 0.470 93 Y N -0.896 119.472 120.300 0.113 0.000 2.457 93 Y HA 0.544 5.094 4.550 0.000 0.000 0.343 93 Y C -0.556 175.388 175.900 0.073 0.000 0.994 93 Y CA -1.225 56.953 58.100 0.130 0.000 1.031 93 Y CB 1.786 40.432 38.460 0.310 0.000 1.246 93 Y HN -0.393 nan 8.280 nan 0.000 0.449 94 V N 1.817 121.838 119.914 0.178 0.000 2.789 94 V HA 1.007 5.127 4.120 0.000 0.000 0.311 94 V C -0.134 175.999 176.094 0.065 0.000 1.073 94 V CA -0.668 61.689 62.300 0.094 0.000 0.921 94 V CB 1.980 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 1.300 110.126 108.800 0.044 0.000 2.646 95 G HA2 0.670 4.630 3.960 0.000 0.000 0.291 95 G HA3 0.670 4.630 3.960 0.000 0.000 0.291 95 G C -0.400 174.510 174.900 0.017 0.000 1.445 95 G CA 0.088 45.201 45.100 0.021 0.000 0.814 95 G HN 1.023 nan 8.290 nan 0.000 0.495 96 G N -1.061 107.745 108.800 0.009 0.000 2.543 96 G HA2 0.458 4.418 3.960 0.000 0.000 0.267 96 G HA3 0.458 4.418 3.960 0.000 0.000 0.267 96 G C 0.624 175.530 174.900 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 4.234 4.350 0.000 0.000 0.196 97 E C 2.143 178.750 176.600 0.011 0.000 0.996 97 E CA 1.001 57.408 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 0.660 120.863 120.200 0.006 0.000 2.267 98 E HA -0.143 4.207 4.350 0.000 0.000 0.197 98 E C 1.744 178.345 176.600 0.002 0.000 0.998 98 E CA 0.554 56.954 56.400 0.001 0.000 0.830 98 E CB -0.055 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 0.346 120.922 120.570 0.009 0.000 3.111 99 I HA -0.123 4.047 4.170 0.000 0.000 0.272 99 I C 1.456 177.624 176.117 0.086 0.000 1.268 99 I CA 0.424 61.739 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 -0.305 3.865 4.170 0.000 0.000 0.248 100 I C 2.358 178.523 176.117 0.080 0.000 1.115 100 I CA 1.043 62.383 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 0.300 nan 8.210 nan 0.000 0.418 101 Q N 0.817 120.652 119.800 0.057 0.000 2.170 101 Q HA -0.174 4.166 4.340 0.000 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 0.465 120.921 120.400 0.093 0.000 2.057 102 K HA -0.039 4.281 4.320 0.000 0.000 0.206 102 K C 2.188 178.966 176.600 0.298 0.000 1.050 102 K CA 0.756 57.121 56.287 0.131 0.000 0.935 102 K CB -0.105 32.408 32.500 0.022 0.000 0.715 102 K HN 0.232 nan 8.250 nan 0.000 0.439 103 I N 0.866 121.642 120.570 0.344 0.000 2.315 103 I HA -0.257 3.913 4.170 0.000 0.000 0.248 103 I C 2.054 178.267 176.117 0.159 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 0.437 121.732 121.223 0.118 0.000 2.131 104 L HA -0.208 4.132 4.340 0.000 0.000 0.210 104 L C 1.534 178.444 176.870 0.067 0.000 1.092 104 L CA 1.826 56.709 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 -0.944 119.507 120.400 0.084 0.000 2.336 105 D HA 0.215 4.855 4.640 0.000 0.000 0.229 105 D C 1.644 177.993 176.300 0.081 0.000 1.061 105 D CA 0.922 54.964 54.000 0.070 0.000 0.875 105 D CB 0.300 41.137 40.800 0.062 0.000 0.904 105 D HN 0.369 nan 8.370 nan 0.000 0.525 106 G N 0.275 109.133 108.800 0.096 0.000 2.192 106 G HA2 -0.225 3.736 3.960 0.000 0.000 0.193 106 G HA3 -0.225 3.736 3.960 0.000 0.000 0.193 106 G C -0.165 174.804 174.900 0.115 0.000 0.999 106 G CA -0.387 44.760 45.100 0.077 0.000 0.659 106 G HN 0.224 nan 8.290 nan 0.000 0.503 107 W N 0.857 122.152 121.300 -0.007 0.000 2.303 107 W HA 0.730 5.390 4.660 0.000 0.000 0.318 107 W C 0.595 177.102 176.519 -0.019 0.000 1.362 107 W CA -0.277 57.060 57.345 -0.014 0.000 1.234 107 W CB 0.834 30.298 29.460 0.008 0.000 1.248 107 W HN 0.065 nan 8.180 nan 0.000 0.546 108 M N 4.884 124.041 119.600 -0.739 0.000 3.401 108 M HA 0.081 4.561 4.480 0.000 0.000 0.488 108 M C -0.343 175.190 176.300 -1.280 0.000 1.561 108 M CA 0.040 54.677 55.300 -1.105 0.000 0.745 108 M CB 0.294 32.540 32.600 -0.590 0.000 1.531 108 M HN 0.168 nan 8.290 nan 0.000 0.548 109 D N 2.165 121.937 120.400 -1.047 0.000 3.008 109 D HA 0.209 4.849 4.640 0.000 0.000 0.242 109 D C -0.629 175.509 176.300 -0.270 0.000 1.222 109 D CA 0.467 54.189 54.000 -0.463 0.000 0.883 109 D CB -0.614 40.172 40.800 -0.024 0.000 1.110 109 D HN 0.336 nan 8.370 nan 0.000 0.455 110 F N -2.031 117.747 119.950 -0.285 0.000 2.613 110 F HA 0.475 5.003 4.527 0.000 0.000 0.314 110 F C 0.506 176.263 175.800 -0.072 0.000 1.075 110 F CA -1.211 56.747 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 0.722 121.243 120.400 0.202 0.000 2.417 111 D HA 0.403 5.043 4.640 0.000 0.000 0.207 111 D C 0.072 176.460 176.300 0.146 0.000 1.075 111 D CA 0.609 54.674 54.000 0.108 0.000 0.851 111 D CB 1.256 42.110 40.800 0.091 0.000 0.976 111 D HN 0.669 nan 8.370 nan 0.000 0.505 112 A N 0.339 123.290 122.820 0.217 0.000 2.604 112 A HA 0.567 4.887 4.320 0.000 0.000 0.295 112 A C -1.399 176.237 177.584 0.087 0.000 1.067 112 A CA -0.549 51.565 52.037 0.129 0.000 0.683 112 A CB 1.712 20.759 19.000 0.077 0.000 1.281 112 A HN -0.104 nan 8.150 nan 0.000 0.407 113 V N 1.364 121.287 119.914 0.015 0.000 2.588 113 V HA 0.729 4.849 4.120 0.000 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 -0.075 0.000 0.877 113 V CB 1.483 33.231 31.823 -0.125 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 5.224 4.120 0.000 0.000 0.312 114 V C -0.259 175.806 176.094 -0.047 0.000 1.072 114 V CA -0.567 61.708 62.300 -0.041 0.000 0.937 114 V CB 1.626 33.434 31.823 -0.024 0.000 1.013 114 V HN 1.417 nan 8.190 nan 0.000 0.430 115 A N 2.216 125.004 122.820 -0.054 0.000 2.609 115 A HA 0.939 5.259 4.320 0.000 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 1.589 20.554 19.000 -0.058 0.000 1.282 115 A HN 1.762 nan 8.150 nan 0.000 0.412 116 T N -0.725 113.784 114.554 -0.076 0.000 2.913 116 T HA 0.523 4.873 4.350 0.000 0.000 0.287 116 T C -2.081 172.492 174.700 -0.211 0.000 1.008 116 T CA -1.494 60.521 62.100 -0.141 0.000 1.067 116 T CB 1.072 69.943 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 0.918 178.137 177.300 -0.134 0.000 1.151 117 P CA 1.348 64.236 63.100 -0.352 0.000 0.849 117 P CB -0.136 31.164 31.700 -0.667 0.000 0.787 118 D N -1.255 119.126 120.400 -0.031 0.000 2.371 118 D HA -0.095 4.545 4.640 0.000 0.000 0.221 118 D C 1.338 177.653 176.300 0.025 0.000 0.986 118 D CA 0.656 54.688 54.000 0.055 0.000 0.899 118 D CB -0.956 39.932 40.800 0.148 0.000 0.902 118 D HN 0.214 nan 8.370 nan 0.000 0.530 119 V N -3.687 116.226 119.914 -0.002 0.000 3.643 119 V HA 0.205 4.325 4.120 0.000 0.000 0.280 119 V C 1.806 177.891 176.094 -0.015 0.000 1.351 119 V CA -0.226 62.073 62.300 -0.002 0.000 1.073 119 V CB 0.104 31.926 31.823 -0.002 0.000 0.863 119 V HN -0.059 nan 8.190 nan 0.000 0.436 120 M N 2.131 121.713 119.600 -0.030 0.000 2.202 120 M HA 0.012 4.492 4.480 0.000 0.000 0.262 120 M C 2.217 178.504 176.300 -0.021 0.000 1.063 120 M CA 1.949 57.229 55.300 -0.034 0.000 1.097 120 M CB -1.618 30.951 32.600 -0.052 0.000 1.382 120 M HN 0.546 nan 8.290 nan 0.000 0.413 121 G N -0.191 108.601 108.800 -0.013 0.000 2.446 121 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 121 G HA3 -0.108 3.852 3.960 0.000 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 -0.211 122.608 122.820 -0.002 0.000 1.929 122 A HA 0.202 4.522 4.320 0.000 0.000 0.216 122 A C 2.592 180.175 177.584 -0.002 0.000 1.176 122 A CA 1.610 53.647 52.037 0.000 0.000 0.628 122 A CB -0.451 18.552 19.000 0.004 0.000 0.816 122 A HN 0.240 nan 8.150 nan 0.000 0.444 123 V N -0.154 119.755 119.914 -0.008 0.000 2.244 123 V HA -0.154 3.967 4.120 0.000 0.000 0.244 123 V C 2.833 178.920 176.094 -0.013 0.000 1.042 123 V CA 2.070 64.363 62.300 -0.012 0.000 1.006 123 V CB -1.372 30.437 31.823 -0.023 0.000 0.641 123 V HN 0.578 nan 8.190 nan 0.000 0.446 124 G N -1.548 107.243 108.800 -0.015 0.000 2.448 124 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 124 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 124 G C 1.913 176.808 174.900 -0.009 0.000 1.127 124 G CA 1.251 46.342 45.100 -0.015 0.000 0.766 124 G HN 0.473 nan 8.290 nan 0.000 0.552 125 S N -0.129 115.568 115.700 -0.006 0.000 2.395 125 S HA 0.035 4.505 4.470 0.000 0.000 0.225 125 S C 2.227 176.827 174.600 0.000 0.000 1.027 125 S CA 1.168 59.367 58.200 -0.002 0.000 0.965 125 S CB -0.098 63.101 63.200 -0.000 0.000 0.812 125 S HN 0.428 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 0.282 4.602 4.320 0.000 0.000 0.197 126 K C 1.061 177.665 176.600 0.006 0.000 1.043 126 K CA 0.436 56.727 56.287 0.006 0.000 0.997 126 K CB 0.210 32.716 32.500 0.010 0.000 0.807 126 K HN 0.337 nan 8.250 nan 0.000 0.497 127 L N -0.560 120.664 121.223 0.001 0.000 2.966 127 L HA 0.219 4.559 4.340 0.000 0.000 0.262 127 L C 1.872 178.734 176.870 -0.013 0.000 1.165 127 L CA -0.147 54.693 54.840 -0.001 0.000 0.978 127 L CB 0.624 42.685 42.059 0.003 0.000 1.337 127 L HN 0.145 nan 8.230 nan 0.000 0.563 128 G N 0.282 109.074 108.800 -0.013 0.000 2.450 128 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 128 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 128 G C 1.694 176.581 174.900 -0.022 0.000 1.130 128 G CA 0.371 45.460 45.100 -0.018 0.000 0.760 128 G HN 0.171 nan 8.290 nan 0.000 0.557 129 R N -0.577 119.913 120.500 -0.016 0.000 2.066 129 R HA 0.008 4.348 4.340 0.000 0.000 0.232 129 R C 2.530 178.810 176.300 -0.033 0.000 1.131 129 R CA 1.171 57.262 56.100 -0.016 0.000 0.955 129 R CB -0.295 30.001 30.300 -0.005 0.000 0.851 129 R HN 0.390 nan 8.270 nan 0.000 0.432 130 I N 0.456 121.004 120.570 -0.037 0.000 2.235 130 I HA -0.211 3.959 4.170 0.000 0.000 0.241 130 I C 2.233 178.284 176.117 -0.110 0.000 1.085 130 I CA 1.152 62.415 61.300 -0.062 0.000 1.378 130 I CB -0.242 37.737 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 0.020 4.360 4.340 0.000 0.000 0.206 131 L C 2.608 179.410 176.870 -0.114 0.000 1.087 131 L CA 1.051 55.839 54.840 -0.087 0.000 0.767 131 L CB -1.367 40.674 42.059 -0.030 0.000 0.917 131 L HN 0.361 nan 8.230 nan 0.000 0.441 132 G N 1.755 110.503 108.800 -0.085 0.000 2.672 132 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 132 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 132 G C -0.298 174.539 174.900 -0.106 0.000 1.238 132 G CA 1.212 46.269 45.100 -0.072 0.000 0.791 132 G HN 0.312 nan 8.290 nan 0.000 0.606 133 P HA -0.122 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 1.184 64.182 63.100 -0.171 0.000 0.853 133 P CB -0.184 31.447 31.700 -0.115 0.000 0.788 134 R N -0.983 119.140 120.500 -0.629 0.000 2.328 134 R HA 0.090 4.430 4.340 0.000 0.000 0.207 134 R C 1.331 177.468 176.300 -0.272 0.000 1.056 134 R CA 0.712 56.422 56.100 -0.651 0.000 1.016 134 R CB -0.732 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 3.713 3.960 0.000 0.000 0.252 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 135 G C 0.351 175.213 174.900 -0.063 0.000 1.024 135 G CA -0.048 45.001 45.100 -0.085 0.000 0.755 135 G HN 0.327 nan 8.290 nan 0.000 0.507 136 L N -0.640 120.543 121.223 -0.068 0.000 2.808 136 L HA 0.405 4.745 4.340 0.000 0.000 0.246 136 L C 1.357 178.218 176.870 -0.014 0.000 1.153 136 L CA -0.326 54.504 54.840 -0.018 0.000 0.956 136 L CB 0.321 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 4.601 4.340 0.000 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 0.265 138 P C -0.978 176.298 177.300 -0.040 0.000 1.193 138 P CA 0.097 63.172 63.100 -0.041 0.000 0.765 138 P CB 0.420 32.089 31.700 -0.051 0.000 0.823 139 N N 3.932 122.609 118.700 -0.038 0.000 2.425 139 N HA 0.189 4.929 4.740 0.000 0.000 0.289 139 N C -2.237 173.249 175.510 -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 -0.214 nan 4.420 nan 0.000 0.218 140 P C 0.663 177.941 177.300 -0.037 0.000 1.154 140 P CA 1.980 65.052 63.100 -0.046 0.000 0.872 140 P CB 0.246 31.920 31.700 -0.044 0.000 0.790 141 K N -1.137 119.246 120.400 -0.029 0.000 2.374 141 K HA 0.361 4.681 4.320 0.000 0.000 0.196 141 K C 1.603 178.181 176.600 -0.037 0.000 1.023 141 K CA 0.463 56.732 56.287 -0.031 0.000 1.103 141 K CB -0.096 32.389 32.500 -0.025 0.000 0.848 141 K HN -0.094 nan 8.250 nan 0.000 0.528 142 A N 1.190 123.990 122.820 -0.033 0.000 2.275 142 A HA 0.341 4.661 4.320 0.000 0.000 0.212 142 A C 1.510 179.073 177.584 -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 3.656 3.960 0.000 0.000 0.252 143 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 143 G C 0.727 175.605 174.900 -0.036 0.000 0.994 143 G CA 1.312 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 4.934 4.350 0.000 0.000 0.255 144 T C 0.281 174.949 174.700 -0.054 0.000 1.039 144 T CA 0.305 62.382 62.100 -0.038 0.000 0.928 144 T CB 1.152 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 4.980 4.120 0.000 0.000 0.303 145 V C 0.186 176.201 176.094 -0.132 0.000 1.042 145 V CA -0.282 61.955 62.300 -0.105 0.000 0.872 145 V CB 1.381 33.138 31.823 -0.111 0.000 0.998 145 V HN 0.724 nan 8.190 nan 0.000 0.423 146 G N 2.344 111.038 108.800 -0.177 0.000 2.377 146 G HA2 0.409 4.369 3.960 0.000 0.000 0.297 146 G HA3 0.409 4.369 3.960 0.000 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 0.621 120.567 119.950 -0.006 0.000 2.558 147 F HA 0.092 4.619 4.527 0.000 0.000 0.298 147 F C 2.039 177.836 175.800 -0.006 0.000 1.119 147 F CA 0.570 58.566 58.000 -0.005 0.000 1.451 147 F CB 0.238 39.236 39.000 -0.005 0.000 1.091 147 F HN 0.466 nan 8.300 nan 0.000 0.563 148 N N 1.238 120.024 118.700 0.144 0.000 3.250 148 N HA -0.003 4.737 4.740 0.000 0.000 0.307 148 N C 1.168 176.707 175.510 0.048 0.000 1.355 148 N CA 0.130 53.230 53.050 0.084 0.000 1.192 148 N CB -0.507 38.015 38.487 0.058 0.000 1.478 148 N HN 0.356 nan 8.380 nan 0.000 0.543 149 I N 0.039 120.641 120.570 0.053 0.000 2.454 149 I HA -0.154 4.016 4.170 0.000 0.000 0.254 149 I C 1.985 178.114 176.117 0.020 0.000 1.156 149 I CA 0.987 62.303 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 0.427 nan 8.210 nan 0.000 0.432 150 G N -0.014 108.800 108.800 0.024 0.000 2.402 150 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 150 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 150 G C 1.438 176.345 174.900 0.011 0.000 1.162 150 G CA 0.627 45.736 45.100 0.016 0.000 0.777 150 G HN 0.442 nan 8.290 nan 0.000 0.539 151 E N 0.127 120.334 120.200 0.012 0.000 2.077 151 E HA -0.063 4.287 4.350 0.000 0.000 0.193 151 E C 2.488 179.089 176.600 0.002 0.000 0.989 151 E CA 0.623 57.027 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 1.007 121.578 120.570 0.001 0.000 2.127 152 I HA -0.309 3.861 4.170 0.000 0.000 0.241 152 I C 2.397 178.513 176.117 -0.001 0.000 1.075 152 I CA 1.221 62.519 61.300 -0.004 0.000 1.334 152 I CB -0.341 37.653 38.000 -0.010 0.000 1.040 152 I HN 0.099 nan 8.210 nan 0.000 0.405 153 I N 0.452 121.023 120.570 0.002 0.000 2.163 153 I HA -0.308 3.862 4.170 0.000 0.000 0.243 153 I C 2.738 178.857 176.117 0.004 0.000 1.085 153 I CA 1.553 62.855 61.300 0.004 0.000 1.347 153 I CB -0.427 37.576 38.000 0.005 0.000 1.044 153 I HN 0.145 nan 8.210 nan 0.000 0.408 154 R N 0.195 120.697 120.500 0.003 0.000 2.120 154 R HA -0.214 4.126 4.340 0.000 0.000 0.234 154 R C 2.211 178.514 176.300 0.004 0.000 1.123 154 R CA 1.413 57.515 56.100 0.003 0.000 0.975 154 R CB -0.305 29.997 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 -0.144 4.206 4.350 0.000 0.000 0.192 155 E C 1.754 178.359 176.600 0.008 0.000 0.991 155 E CA 1.299 57.700 56.400 0.002 0.000 0.799 155 E CB -0.093 29.604 29.700 -0.005 0.000 0.748 155 E HN 0.255 nan 8.360 nan 0.000 0.449 156 I N 0.353 120.929 120.570 0.010 0.000 2.226 156 I HA -0.250 3.920 4.170 0.000 0.000 0.245 156 I C 2.207 178.336 176.117 0.020 0.000 1.100 156 I CA 0.926 62.237 61.300 0.018 0.000 1.374 156 I CB -0.287 37.725 38.000 0.020 0.000 1.057 156 I HN 0.022 nan 8.210 nan 0.000 0.413 157 K N 1.056 121.465 120.400 0.015 0.000 2.147 157 K HA -0.081 4.239 4.320 0.000 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 0.006 0.000 0.722 157 K HN 0.334 nan 8.250 nan 0.000 0.446 158 A N 0.043 122.871 122.820 0.012 0.000 2.206 158 A HA 0.185 4.505 4.320 0.000 0.000 0.211 158 A C 1.246 178.841 177.584 0.018 0.000 1.158 158 A CA 1.053 53.097 52.037 0.013 0.000 0.761 158 A CB -0.304 18.702 19.000 0.010 0.000 0.801 158 A HN 0.366 nan 8.150 nan 0.000 0.473 159 G N -0.829 107.984 108.800 0.023 0.000 2.160 159 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 159 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 159 G C 0.067 174.990 174.900 0.038 0.000 1.022 159 G CA 0.283 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 -0.213 120.307 120.500 0.033 0.000 2.562 160 R HA 0.698 5.038 4.340 0.000 0.000 0.298 160 R C 0.562 176.881 176.300 0.032 0.000 0.961 160 R CA -0.767 55.356 56.100 0.037 0.000 0.881 160 R CB 1.476 31.789 30.300 0.022 0.000 1.159 160 R HN 0.511 nan 8.270 nan 0.000 0.450 161 I N -1.734 118.867 120.570 0.052 0.000 2.603 161 I HA 0.530 4.700 4.170 0.000 0.000 0.300 161 I C -0.179 175.961 176.117 0.037 0.000 1.017 161 I CA -0.916 60.410 61.300 0.042 0.000 1.098 161 I CB 2.196 40.225 38.000 0.048 0.000 1.279 161 I HN 0.334 nan 8.210 nan 0.000 0.437 162 E N 4.308 124.499 120.200 -0.014 0.000 2.242 162 E HA 0.524 4.875 4.350 0.000 0.000 0.275 162 E C -1.580 175.017 176.600 -0.005 0.000 1.002 162 E CA -0.411 55.923 56.400 -0.109 0.000 0.841 162 E CB 2.281 31.908 29.700 -0.120 0.000 1.109 162 E HN 0.561 nan 8.360 nan 0.000 0.394 163 F N -0.023 119.906 119.950 -0.035 0.000 2.599 163 F HA 0.678 5.205 4.527 0.000 0.000 0.311 163 F C -0.755 175.019 175.800 -0.044 0.000 1.076 163 F CA -1.206 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 0.349 nan 8.300 nan 0.000 0.460 164 R N 1.478 122.105 120.500 0.213 0.000 2.604 164 R HA 0.368 4.708 4.340 0.000 0.000 0.261 164 R C -1.636 174.719 176.300 0.091 0.000 1.080 164 R CA -0.950 55.227 56.100 0.128 0.000 0.917 164 R CB 1.417 31.731 30.300 0.024 0.000 1.252 164 R HN 0.865 nan 8.270 nan 0.000 0.456 165 N N 1.522 120.285 118.700 0.105 0.000 2.415 165 N HA 0.004 4.744 4.740 0.000 0.000 0.248 165 N C -0.977 174.561 175.510 0.046 0.000 1.271 165 N CA 0.004 53.099 53.050 0.075 0.000 0.913 165 N CB 0.814 39.357 38.487 0.093 0.000 1.129 165 N HN 0.691 nan 8.380 nan 0.000 0.444 166 D N -1.073 119.355 120.400 0.047 0.000 2.529 166 D HA 0.129 4.769 4.640 0.000 0.000 0.273 166 D C 0.985 177.314 176.300 0.049 0.000 1.197 166 D CA -0.706 53.322 54.000 0.045 0.000 1.070 166 D CB 0.650 41.487 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 -0.118 4.202 4.320 0.000 0.000 0.200 167 K C 1.240 177.864 176.600 0.041 0.000 1.046 167 K CA 1.413 57.724 56.287 0.039 0.000 0.952 167 K CB -0.606 31.913 32.500 0.032 0.000 0.753 167 K HN 0.497 nan 8.250 nan 0.000 0.466 168 T N -3.258 111.324 114.554 0.047 0.000 3.107 168 T HA 0.242 4.592 4.350 0.000 0.000 0.249 168 T C 1.356 176.085 174.700 0.048 0.000 1.096 168 T CA 0.214 62.340 62.100 0.044 0.000 1.012 168 T CB 0.144 69.038 68.868 0.044 0.000 0.977 168 T HN 0.473 nan 8.240 nan 0.000 0.527 169 G N 0.738 109.571 108.800 0.055 0.000 2.141 169 G HA2 0.026 3.986 3.960 0.000 0.000 0.242 169 G HA3 0.026 3.986 3.960 0.000 0.000 0.242 169 G C 0.201 175.134 174.900 0.055 0.000 0.982 169 G CA -0.112 45.020 45.100 0.054 0.000 0.662 169 G HN 1.172 nan 8.290 nan 0.000 0.527 170 A N -0.691 122.176 122.820 0.078 0.000 2.281 170 A HA 0.956 5.276 4.320 0.000 0.000 0.329 170 A C -0.097 177.560 177.584 0.121 0.000 1.122 170 A CA -0.151 51.953 52.037 0.112 0.000 0.850 170 A CB 1.525 20.617 19.000 0.154 0.000 1.207 170 A HN 1.454 nan 8.150 nan 0.000 0.495 171 I N 0.112 120.772 120.570 0.149 0.000 2.918 171 I HA 0.562 4.732 4.170 0.000 0.000 0.301 171 I C -1.353 174.853 176.117 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 40.129 38.000 0.073 0.000 1.281 171 I HN 1.061 nan 8.210 nan 0.000 0.440 172 H N 3.920 122.968 119.070 -0.037 0.000 2.917 172 H HA 0.872 5.428 4.556 0.000 0.000 0.299 172 H C -2.061 173.049 175.328 -0.362 0.000 1.418 172 H CA -0.801 55.081 56.048 -0.278 0.000 1.138 172 H CB 1.487 30.831 29.762 -0.697 0.000 1.830 172 H HN 0.870 nan 8.280 nan 0.000 0.514 173 A N 0.867 123.410 122.820 -0.463 0.000 2.599 173 A HA 0.538 4.858 4.320 0.000 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 0.371 nan 4.420 nan 0.000 0.279 174 P C 0.433 177.612 177.300 -0.203 0.000 1.239 174 P CA 0.033 63.023 63.100 -0.184 0.000 0.789 174 P CB 1.420 33.051 31.700 -0.114 0.000 0.933 175 V N -0.684 119.117 119.914 -0.188 0.000 3.432 175 V HA 0.654 4.774 4.120 0.000 0.000 0.298 175 V C 0.489 176.479 176.094 -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 -0.100 0.000 0.887 175 V HN 0.808 nan 8.190 nan 0.000 0.441 176 G N 0.220 108.817 108.800 -0.338 0.000 2.344 176 G HA2 0.341 4.301 3.960 0.000 0.000 0.282 176 G HA3 0.341 4.301 3.960 0.000 0.000 0.282 176 G C -1.872 172.581 174.900 -0.745 0.000 1.281 176 G CA -0.767 43.822 45.100 -0.852 0.000 0.877 176 G HN 0.187 nan 8.290 nan 0.000 0.494 177 K N -0.448 119.311 120.400 -1.069 0.000 2.395 177 K HA 0.678 4.998 4.320 0.000 0.000 0.247 177 K C 0.980 177.407 176.600 -0.288 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 -0.221 0.000 1.272 177 K HN 0.764 nan 8.250 nan 0.000 0.439 178 A N 0.456 123.204 122.820 -0.120 0.000 2.076 178 A HA -0.157 4.163 4.320 0.000 0.000 0.220 178 A C 1.926 179.510 177.584 0.000 0.000 1.160 178 A CA 1.596 53.596 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 -1.035 118.296 119.300 0.052 0.000 2.500 179 C HA 0.280 4.740 4.460 0.000 0.000 0.273 179 C C 0.677 175.784 174.990 0.195 0.000 1.428 179 C CA -1.128 57.952 59.018 0.103 0.000 1.766 179 C CB -1.898 25.902 27.740 0.101 0.000 1.817 179 C HN 0.404 nan 8.230 nan 0.000 0.543 180 F N 2.321 122.247 119.950 -0.039 0.000 2.589 180 F HA 0.245 4.772 4.527 0.000 0.000 0.352 180 F C -1.686 174.067 175.800 -0.079 0.000 1.168 180 F CA -1.992 55.974 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 -0.957 62.121 63.100 -0.036 0.000 0.771 181 P CB 0.335 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 0.726 177.911 177.300 -0.193 0.000 1.146 182 P CA 1.647 64.590 63.100 -0.262 0.000 0.813 182 P CB 0.185 31.465 31.700 -0.700 0.000 0.778 183 E N 0.089 120.211 120.200 -0.129 0.000 2.152 183 E HA -0.071 4.279 4.350 0.000 0.000 0.192 183 E C 2.098 178.639 176.600 -0.098 0.000 0.983 183 E CA 0.963 57.318 56.400 -0.075 0.000 0.818 183 E CB -0.457 29.217 29.700 -0.043 0.000 0.758 183 E HN 0.312 nan 8.360 nan 0.000 0.467 184 K N 0.255 120.535 120.400 -0.199 0.000 2.062 184 K HA 0.004 4.324 4.320 0.000 0.000 0.205 184 K C 2.110 178.705 176.600 -0.007 0.000 1.051 184 K CA 0.638 56.679 56.287 -0.409 0.000 0.941 184 K CB -0.121 32.035 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 4.127 4.340 0.000 0.000 0.208 185 L C 2.534 179.447 176.870 0.071 0.000 1.073 185 L CA 1.238 56.145 54.840 0.111 0.000 0.745 185 L CB -0.476 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 -0.355 122.483 122.820 0.029 0.000 1.908 186 A HA -0.254 4.066 4.320 0.000 0.000 0.218 186 A C 1.868 179.508 177.584 0.094 0.000 1.181 186 A CA 2.058 54.123 52.037 0.046 0.000 0.627 186 A CB -0.555 18.462 19.000 0.027 0.000 0.818 186 A HN 0.390 nan 8.150 nan 0.000 0.445 187 D N 0.108 120.586 120.400 0.130 0.000 2.097 187 D HA -0.130 4.510 4.640 0.000 0.000 0.195 187 D C 1.675 178.099 176.300 0.206 0.000 0.989 187 D CA 1.358 55.479 54.000 0.201 0.000 0.827 187 D CB -0.426 40.608 40.800 0.389 0.000 0.966 187 D HN 0.364 nan 8.370 nan 0.000 0.456 188 N N 0.417 119.268 118.700 0.252 0.000 2.120 188 N HA -0.070 4.670 4.740 0.000 0.000 0.188 188 N C 2.038 177.646 175.510 0.163 0.000 1.024 188 N CA 0.398 53.576 53.050 0.213 0.000 0.852 188 N CB -0.300 38.326 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 -0.246 3.924 4.170 0.000 0.000 0.242 189 I C 2.329 178.530 176.117 0.139 0.000 1.088 189 I CA 1.066 62.444 61.300 0.130 0.000 1.357 189 I CB -0.130 37.920 38.000 0.084 0.000 1.051 189 I HN 0.093 nan 8.210 nan 0.000 0.409 190 R N 0.615 121.180 120.500 0.108 0.000 2.096 190 R HA -0.146 4.194 4.340 0.000 0.000 0.235 190 R C 2.429 178.781 176.300 0.087 0.000 1.127 190 R CA 1.477 57.627 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 4.120 4.320 0.000 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 0.641 120.598 119.950 0.011 0.000 2.146 192 F HA -0.105 4.422 4.527 0.000 0.000 0.298 192 F C 1.895 177.643 175.800 -0.086 0.000 1.096 192 F CA 1.350 59.321 58.000 -0.049 0.000 1.275 192 F CB -0.317 38.637 39.000 -0.077 0.000 1.008 192 F HN 0.179 nan 8.300 nan 0.000 0.480 193 I N -0.035 120.409 120.570 -0.210 0.000 2.179 193 I HA -0.285 3.885 4.170 0.000 0.000 0.242 193 I C 2.504 178.513 176.117 -0.179 0.000 1.088 193 I CA 0.860 61.988 61.300 -0.286 0.000 1.357 193 I CB -0.448 37.475 38.000 -0.128 0.000 1.051 193 I HN 0.005 nan 8.210 nan 0.000 0.409 194 R N 0.926 121.391 120.500 -0.059 0.000 2.091 194 R HA -0.114 4.226 4.340 0.000 0.000 0.238 194 R C 2.325 178.638 176.300 0.020 0.000 1.136 194 R CA 1.657 57.760 56.100 0.006 0.000 0.959 194 R CB -1.100 29.225 30.300 0.040 0.000 0.856 194 R HN 0.399 nan 8.270 nan 0.000 0.437 195 A N 1.019 123.849 122.820 0.017 0.000 1.902 195 A HA -0.134 4.186 4.320 0.000 0.000 0.217 195 A C 2.211 179.908 177.584 0.188 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 0.292 121.373 121.223 -0.237 0.000 2.046 196 L HA -0.151 4.189 4.340 0.000 0.000 0.208 196 L C 2.217 179.182 176.870 0.158 0.000 1.077 196 L CA 2.272 56.955 54.840 -0.261 0.000 0.747 196 L CB -0.632 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 -0.528 119.737 120.200 0.108 0.000 2.150 197 E HA -0.145 4.205 4.350 0.000 0.000 0.193 197 E C 1.973 178.611 176.600 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 0.124 0.000 0.752 197 E HN 0.619 nan 8.360 nan 0.000 0.466 198 A N 0.636 123.492 122.820 0.059 0.000 2.209 198 A HA -0.103 4.217 4.320 0.000 0.000 0.212 198 A C 0.944 178.413 177.584 -0.192 0.000 1.158 198 A CA 0.854 52.858 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 -0.972 118.124 119.070 0.044 0.000 2.528 199 H HA 0.214 4.771 4.556 0.000 0.000 0.282 199 H C 0.354 175.627 175.328 -0.091 0.000 1.097 199 H CA -0.177 55.904 56.048 0.055 0.000 1.121 199 H CB 0.191 30.094 29.762 0.234 0.000 1.590 199 H HN 0.365 nan 8.280 nan 0.000 0.553 200 K N 3.295 123.523 120.400 -0.286 0.000 2.412 200 K HA 0.058 4.378 4.320 0.000 0.000 0.284 200 K C -2.328 174.023 176.600 -0.416 0.000 1.046 200 K CA -1.527 54.242 56.287 -0.863 0.000 0.999 200 K CB 0.466 32.399 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 0.999 32.677 31.700 -0.038 0.000 0.881 202 E N 2.619 122.771 120.200 -0.080 0.000 2.110 202 E HA -0.236 4.114 4.350 0.000 0.000 0.225 202 E C 2.073 178.641 176.600 -0.052 0.000 1.063 202 E CA 2.486 58.848 56.400 -0.063 0.000 0.906 202 E CB -1.250 28.426 29.700 -0.039 0.000 0.795 202 E HN 0.737 nan 8.360 nan 0.000 0.479 203 G N -0.104 108.677 108.800 -0.031 0.000 2.920 203 G HA2 0.207 4.168 3.960 0.000 0.000 0.208 203 G HA3 0.207 4.168 3.960 0.000 0.000 0.208 203 G C 0.265 175.160 174.900 -0.008 0.000 1.159 203 G CA 0.160 45.251 45.100 -0.016 0.000 0.784 203 G HN 0.428 nan 8.290 nan 0.000 0.535 204 A N 0.371 123.179 122.820 -0.020 0.000 2.548 204 A HA 0.474 4.794 4.320 0.000 0.000 0.247 204 A C 0.399 177.994 177.584 0.018 0.000 1.067 204 A CA 0.200 52.245 52.037 0.013 0.000 0.757 204 A CB 0.223 19.221 19.000 -0.003 0.000 0.996 204 A HN 0.342 nan 8.150 nan 0.000 0.504 205 K N 2.356 122.781 120.400 0.042 0.000 2.208 205 K HA 0.619 4.939 4.320 0.000 0.000 0.247 205 K C 0.501 177.136 176.600 0.059 0.000 0.953 205 K CA 0.494 56.803 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 0.845 109.676 108.800 0.052 0.000 2.725 206 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 206 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 206 G C -0.864 174.090 174.900 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 1.044 115.651 114.554 0.089 0.000 2.817 207 T HA 0.328 4.678 4.350 0.000 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 0.111 0.000 1.157 207 T CB 1.000 69.911 68.868 0.071 0.000 0.898 207 T HN 0.747 nan 8.240 nan 0.000 0.536 208 F N 3.312 123.277 119.950 0.024 0.000 2.094 208 F HA 0.256 4.783 4.527 0.000 0.000 0.291 208 F C 0.867 176.675 175.800 0.013 0.000 1.109 208 F CA 0.640 58.653 58.000 0.020 0.000 1.221 208 F CB -0.122 38.890 39.000 0.019 0.000 1.014 208 F HN 0.399 nan 8.300 nan 0.000 0.473 209 L N 2.241 123.388 121.223 -0.128 0.000 2.328 209 L HA 0.270 4.610 4.340 0.000 0.000 0.280 209 L C 1.297 178.100 176.870 -0.111 0.000 1.111 209 L CA -0.204 54.494 54.840 -0.236 0.000 0.909 209 L CB 0.721 42.667 42.059 -0.189 0.000 1.277 209 L HN 0.122 nan 8.230 nan 0.000 0.433 210 R N 1.132 121.570 120.500 -0.102 0.000 2.075 210 R HA -0.025 4.315 4.340 0.000 0.000 0.232 210 R C 0.332 176.592 176.300 -0.067 0.000 1.126 210 R CA 1.120 57.191 56.100 -0.048 0.000 0.963 210 R CB 0.048 30.336 30.300 -0.020 0.000 0.858 210 R HN 0.693 nan 8.270 nan 0.000 0.435 211 S N -1.030 114.609 115.700 -0.102 0.000 2.535 211 S HA 0.496 4.966 4.470 0.000 0.000 0.272 211 S C -0.849 173.567 174.600 -0.307 0.000 1.149 211 S CA -1.128 56.946 58.200 -0.210 0.000 0.888 211 S CB 2.308 65.406 63.200 -0.170 0.000 1.110 211 S HN -0.122 nan 8.310 nan 0.000 0.463 212 V N 2.602 122.236 119.914 -0.467 0.000 2.735 212 V HA 0.687 4.807 4.120 0.000 0.000 0.310 212 V C -1.553 174.206 176.094 -0.558 0.000 1.061 212 V CA -0.599 61.495 62.300 -0.344 0.000 0.913 212 V CB 1.397 33.110 31.823 -0.183 0.000 1.005 212 V HN 0.960 nan 8.190 nan 0.000 0.428 213 Y N 1.660 121.989 120.300 0.049 0.000 2.545 213 Y HA 0.764 5.314 4.550 0.000 0.000 0.348 213 Y C -0.256 175.682 175.900 0.062 0.000 1.002 213 Y CA -1.114 57.007 58.100 0.034 0.000 1.039 213 Y CB 2.200 40.655 38.460 -0.008 0.000 1.271 213 Y HN 0.333 nan 8.280 nan 0.000 0.467 214 V N 1.284 121.307 119.914 0.181 0.000 2.555 214 V HA 0.768 4.888 4.120 0.000 0.000 0.302 214 V C -0.343 175.790 176.094 0.065 0.000 1.038 214 V CA -0.401 61.962 62.300 0.106 0.000 0.887 214 V CB 1.927 33.767 31.823 0.028 0.000 0.991 214 V HN 0.897 nan 8.190 nan 0.000 0.434 215 T N 2.216 116.802 114.554 0.054 0.000 2.821 215 T HA 0.630 4.980 4.350 0.000 0.000 0.306 215 T C -0.326 174.366 174.700 -0.014 0.000 1.313 215 T CA 0.118 62.207 62.100 -0.018 0.000 1.012 215 T CB 1.996 70.796 68.868 -0.113 0.000 1.298 215 T HN 0.961 nan 8.240 nan 0.000 0.502 216 T N -0.374 114.157 114.554 -0.039 0.000 2.889 216 T HA 0.439 4.789 4.350 0.000 0.000 0.278 216 T C 1.502 176.191 174.700 -0.018 0.000 0.995 216 T CA -0.024 62.059 62.100 -0.028 0.000 0.966 216 T CB 0.277 69.122 68.868 -0.038 0.000 1.237 216 T HN 0.506 nan 8.240 nan 0.000 0.591 217 T N 0.552 115.109 114.554 0.005 0.000 2.544 217 T HA -0.121 4.229 4.350 0.000 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 -0.395 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 1.332 120.931 119.600 -0.002 0.000 2.944 218 M HA 0.455 4.936 4.480 0.000 0.000 0.235 218 M C -0.390 175.900 176.300 -0.016 0.000 1.188 218 M CA -0.373 54.922 55.300 -0.009 0.000 0.688 218 M CB 0.464 33.076 32.600 0.020 0.000 1.406 218 M HN 0.317 nan 8.290 nan 0.000 0.479 219 G N 1.275 110.048 108.800 -0.045 0.000 2.818 219 G HA2 0.785 4.745 3.960 0.000 0.000 0.286 219 G HA3 0.785 4.745 3.960 0.000 0.000 0.286 219 G C -3.270 171.582 174.900 -0.081 0.000 1.364 219 G CA -1.029 44.043 45.100 -0.047 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 62.794 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 0.479 4.949 4.470 0.000 0.000 0.277 221 S C -0.306 174.303 174.600 0.015 0.000 1.234 221 S CA -0.685 57.473 58.200 -0.069 0.000 1.028 221 S CB 0.934 64.039 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 4.554 4.120 0.000 0.000 0.291 222 V C 0.157 176.326 176.094 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 5.042 125.655 120.500 0.189 0.000 2.340 223 R HA 0.649 4.990 4.340 0.000 0.000 0.300 223 R C -0.449 175.892 176.300 0.068 0.000 1.069 223 R CA -0.195 55.923 56.100 0.029 0.000 0.984 223 R CB 0.658 30.954 30.300 -0.007 0.000 1.003 223 R HN 0.823 nan 8.270 nan 0.000 0.459 224 I N 0.365 120.903 120.570 -0.053 0.000 2.846 224 I HA 0.484 4.654 4.170 0.000 0.000 0.307 224 I C -0.893 175.189 176.117 -0.058 0.000 1.053 224 I CA -1.316 59.987 61.300 0.005 0.000 1.050 224 I CB 2.068 40.074 38.000 0.010 0.000 1.239 224 I HN 0.459 nan 8.210 nan 0.000 0.439 225 N N 5.119 123.805 118.700 -0.022 0.000 2.406 225 N HA 0.335 5.075 4.740 0.000 0.000 0.251 225 N C -1.668 173.781 175.510 -0.102 0.000 1.069 225 N CA -2.638 50.381 53.050 -0.052 0.000 0.947 225 N CB 1.008 39.495 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 0.222 226 P C -0.367 176.713 177.300 -0.367 0.000 1.147 226 P CA 1.294 64.184 63.100 -0.351 0.000 0.790 226 P CB 0.039 31.419 31.700 -0.533 0.000 0.780 227 H N -0.541 118.531 119.070 0.002 0.000 2.524 227 H HA 0.273 4.829 4.556 0.000 0.000 0.297 227 H C 0.807 176.144 175.328 0.015 0.000 1.115 227 H CA -0.509 55.544 56.048 0.008 0.000 1.027 227 H CB 0.032 29.798 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 4.470 4.470 0.000 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