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 1i6h_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.005 0.000 1.382 3 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 E N 0.161 120.357 120.200 -0.006 0.000 3.787 4 E HA 0.117 4.468 4.350 0.001 0.000 0.418 4 E C 0.931 177.530 176.600 -0.002 0.000 1.529 4 E CA 0.179 56.577 56.400 -0.004 0.000 2.366 4 E CB -0.241 29.456 29.700 -0.004 0.000 1.118 4 E HN 0.495 nan 8.360 nan 0.000 0.671 5 G N 0.837 109.637 108.800 0.000 0.000 2.226 5 G HA2 -0.086 3.875 3.960 0.001 0.000 0.166 5 G HA3 -0.086 3.875 3.960 0.001 0.000 0.166 5 G C -1.950 172.952 174.900 0.004 0.000 1.629 5 G CA -0.348 44.754 45.100 0.004 0.000 1.008 5 G HN 0.348 nan 8.290 nan 0.000 0.410 6 P HA -0.115 nan 4.420 nan 0.000 0.257 6 P C -0.709 176.590 177.300 -0.002 0.000 1.092 6 P CA 1.407 64.512 63.100 0.009 0.000 0.756 6 P CB -0.134 31.565 31.700 -0.001 0.000 0.669 7 Q N 0.839 120.641 119.800 0.003 0.000 2.309 7 Q HA 0.484 4.824 4.340 0.001 0.000 0.273 7 Q C -0.646 175.348 176.000 -0.010 0.000 1.040 7 Q CA -1.056 54.740 55.803 -0.011 0.000 0.834 7 Q CB 2.271 31.006 28.738 -0.005 0.000 1.345 7 Q HN 0.101 nan 8.270 nan 0.000 0.414 8 V N 1.289 121.178 119.914 -0.042 0.000 3.109 8 V HA 0.512 4.633 4.120 0.001 0.000 0.317 8 V C -0.164 175.923 176.094 -0.011 0.000 1.074 8 V CA -0.700 61.571 62.300 -0.048 0.000 1.033 8 V CB 1.550 33.255 31.823 -0.197 0.000 1.111 8 V HN 0.686 nan 8.190 nan 0.000 0.458 9 K N 1.732 122.153 120.400 0.035 0.000 3.098 9 K HA 0.422 4.742 4.320 0.001 0.000 0.204 9 K C -1.029 175.632 176.600 0.102 0.000 1.210 9 K CA -0.289 56.032 56.287 0.055 0.000 0.899 9 K CB 0.992 33.527 32.500 0.059 0.000 1.176 9 K HN 0.512 nan 8.250 nan 0.000 0.585 10 I N 1.867 122.491 120.570 0.090 0.000 2.845 10 I HA -0.169 4.002 4.170 0.001 0.000 0.296 10 I C 1.433 177.620 176.117 0.117 0.000 1.216 10 I CA 0.782 62.166 61.300 0.140 0.000 1.438 10 I CB 0.384 38.434 38.000 0.084 0.000 1.342 10 I HN 0.459 nan 8.210 nan 0.000 0.577 11 R N 4.032 124.604 120.500 0.120 0.000 2.098 11 R HA 0.197 4.538 4.340 0.001 0.000 0.203 11 R C 0.095 176.450 176.300 0.090 0.000 1.166 11 R CA 0.140 56.302 56.100 0.102 0.000 1.090 11 R CB 0.138 30.481 30.300 0.072 0.000 0.992 11 R HN 0.622 nan 8.270 nan 0.000 0.477 12 E N 0.023 120.272 120.200 0.083 0.000 2.243 12 E HA 0.705 5.056 4.350 0.001 0.000 0.260 12 E C -1.203 175.444 176.600 0.079 0.000 0.985 12 E CA -0.924 55.519 56.400 0.071 0.000 0.858 12 E CB 2.011 31.744 29.700 0.056 0.000 1.210 12 E HN 0.257 nan 8.360 nan 0.000 0.411 13 A N 0.788 123.647 122.820 0.065 0.000 2.580 13 A HA 0.568 4.888 4.320 0.001 0.000 0.301 13 A C -0.979 176.634 177.584 0.048 0.000 1.054 13 A CA -0.427 51.648 52.037 0.063 0.000 0.751 13 A CB 1.019 20.055 19.000 0.060 0.000 1.275 13 A HN 0.679 nan 8.150 nan 0.000 0.403 14 S N 0.954 116.681 115.700 0.046 0.000 2.694 14 S HA 0.497 4.967 4.470 0.001 0.000 0.273 14 S C 0.481 175.103 174.600 0.036 0.000 1.180 14 S CA -0.240 57.982 58.200 0.036 0.000 0.864 14 S CB 0.606 63.826 63.200 0.034 0.000 1.198 14 S HN 0.648 nan 8.310 nan 0.000 0.499 15 K N 0.389 120.807 120.400 0.029 0.000 2.209 15 K HA -0.046 4.274 4.320 0.001 0.000 0.204 15 K C 0.489 177.110 176.600 0.034 0.000 1.048 15 K CA 1.849 58.153 56.287 0.028 0.000 0.940 15 K CB -0.214 32.299 32.500 0.022 0.000 0.729 15 K HN 0.476 nan 8.250 nan 0.000 0.451 16 D N -0.702 119.719 120.400 0.036 0.000 2.463 16 D HA 0.052 4.693 4.640 0.001 0.000 0.237 16 D C 0.443 176.771 176.300 0.047 0.000 1.013 16 D CA 0.379 54.402 54.000 0.039 0.000 0.910 16 D CB 0.309 41.129 40.800 0.033 0.000 1.080 16 D HN 0.093 nan 8.370 nan 0.000 0.498 17 N N 0.313 119.042 118.700 0.049 0.000 2.432 17 N HA 0.443 5.183 4.740 0.001 0.000 0.292 17 N C -0.793 174.765 175.510 0.080 0.000 1.193 17 N CA -0.417 52.668 53.050 0.057 0.000 0.878 17 N CB 3.323 41.836 38.487 0.042 0.000 1.252 17 N HN -0.278 nan 8.380 nan 0.000 0.520 18 V N 0.929 120.905 119.914 0.104 0.000 3.020 18 V HA 0.019 4.140 4.120 0.001 0.000 0.275 18 V C -0.670 175.536 176.094 0.186 0.000 0.868 18 V CA -0.757 61.650 62.300 0.179 0.000 1.087 18 V CB 0.961 32.945 31.823 0.268 0.000 0.954 18 V HN 0.591 nan 8.190 nan 0.000 0.495 19 D N 3.955 124.400 120.400 0.075 0.000 2.417 19 D HA 0.358 4.999 4.640 0.001 0.000 0.250 19 D C -0.557 175.786 176.300 0.071 0.000 1.166 19 D CA 0.458 54.438 54.000 -0.032 0.000 0.881 19 D CB 0.743 41.529 40.800 -0.023 0.000 1.164 19 D HN 0.364 nan 8.370 nan 0.000 0.467 20 F N 1.732 121.671 119.950 -0.019 0.000 2.654 20 F HA 0.515 5.042 4.527 0.001 0.000 0.308 20 F C -1.336 174.416 175.800 -0.080 0.000 1.108 20 F CA -1.386 56.591 58.000 -0.038 0.000 0.957 20 F CB 0.620 39.608 39.000 -0.020 0.000 1.309 20 F HN 0.071 nan 8.300 nan 0.000 0.446 21 I N 3.565 124.264 120.570 0.214 0.000 2.315 21 I HA 0.349 4.519 4.170 0.001 0.000 0.291 21 I C -0.825 175.392 176.117 0.167 0.000 1.006 21 I CA -0.703 60.604 61.300 0.012 0.000 1.265 21 I CB 1.677 39.585 38.000 -0.154 0.000 1.387 21 I HN 0.623 nan 8.210 nan 0.000 0.475 22 L N 7.577 128.905 121.223 0.174 0.000 2.277 22 L HA 0.444 4.784 4.340 0.001 0.000 0.284 22 L C -0.072 176.894 176.870 0.160 0.000 1.028 22 L CA -0.020 54.942 54.840 0.203 0.000 0.835 22 L CB 0.790 43.023 42.059 0.290 0.000 1.215 22 L HN 0.737 nan 8.230 nan 0.000 0.425 23 S N 2.249 117.998 115.700 0.081 0.000 2.638 23 S HA 0.453 4.923 4.470 0.001 0.000 0.302 23 S C 0.045 174.686 174.600 0.068 0.000 1.096 23 S CA -0.772 57.462 58.200 0.057 0.000 0.953 23 S CB 1.620 64.807 63.200 -0.022 0.000 1.107 23 S HN 0.723 nan 8.310 nan 0.000 0.503 24 N N -0.850 117.886 118.700 0.060 0.000 2.726 24 N HA -0.149 4.591 4.740 0.001 0.000 0.253 24 N C -0.592 174.965 175.510 0.077 0.000 1.059 24 N CA 0.905 53.986 53.050 0.052 0.000 0.701 24 N CB -1.732 36.771 38.487 0.026 0.000 0.899 24 N HN 1.205 nan 8.380 nan 0.000 0.548 25 V N -2.866 117.134 119.914 0.144 0.000 3.188 25 V HA 0.651 4.772 4.120 0.001 0.000 0.305 25 V C 0.076 176.273 176.094 0.171 0.000 1.232 25 V CA -1.198 61.174 62.300 0.119 0.000 1.043 25 V CB 2.017 33.883 31.823 0.071 0.000 1.068 25 V HN 0.099 nan 8.190 nan 0.000 0.439 26 D N 0.542 120.991 120.400 0.081 0.000 2.255 26 D HA 0.442 5.082 4.640 0.001 0.000 0.249 26 D C 0.846 177.172 176.300 0.044 0.000 1.078 26 D CA -0.481 53.573 54.000 0.090 0.000 0.896 26 D CB 1.730 42.556 40.800 0.044 0.000 1.194 26 D HN 0.665 nan 8.370 nan 0.000 0.429 27 L N 3.592 124.906 121.223 0.151 0.000 2.043 27 L HA -0.166 4.175 4.340 0.001 0.000 0.212 27 L C 1.876 178.726 176.870 -0.032 0.000 1.075 27 L CA 2.082 56.965 54.840 0.072 0.000 0.752 27 L CB -1.013 41.124 42.059 0.131 0.000 0.891 27 L HN 0.536 nan 8.230 nan 0.000 0.432 28 A N -0.562 122.261 122.820 0.005 0.000 1.917 28 A HA -0.326 3.995 4.320 0.001 0.000 0.219 28 A C 2.454 180.017 177.584 -0.034 0.000 1.182 28 A CA 2.593 54.627 52.037 -0.005 0.000 0.633 28 A CB -0.700 18.304 19.000 0.006 0.000 0.819 28 A HN 0.640 nan 8.150 nan 0.000 0.448 29 M N -0.866 118.699 119.600 -0.059 0.000 2.123 29 M HA 0.000 4.481 4.480 0.001 0.000 0.263 29 M C 2.356 178.586 176.300 -0.117 0.000 1.069 29 M CA 1.430 56.688 55.300 -0.071 0.000 1.133 29 M CB -0.255 32.310 32.600 -0.059 0.000 1.356 29 M HN 0.422 nan 8.290 nan 0.000 0.415 30 A N 0.679 123.329 122.820 -0.282 0.000 1.940 30 A HA -0.292 4.028 4.320 0.001 0.000 0.221 30 A C 1.765 179.343 177.584 -0.011 0.000 1.190 30 A CA 2.582 54.384 52.037 -0.392 0.000 0.647 30 A CB -1.314 16.922 19.000 -1.273 0.000 0.821 30 A HN 0.688 nan 8.150 nan 0.000 0.457 31 N N -0.577 118.128 118.700 0.008 0.000 2.083 31 N HA -0.085 4.656 4.740 0.001 0.000 0.190 31 N C 1.914 177.412 175.510 -0.020 0.000 1.047 31 N CA 1.709 54.759 53.050 -0.000 0.000 0.845 31 N CB -0.301 38.162 38.487 -0.040 0.000 1.025 31 N HN 0.326 nan 8.380 nan 0.000 0.428 32 S N 0.413 116.098 115.700 -0.024 0.000 2.389 32 S HA -0.208 4.263 4.470 0.001 0.000 0.231 32 S C 1.761 176.358 174.600 -0.004 0.000 1.052 32 S CA 1.291 59.480 58.200 -0.017 0.000 1.053 32 S CB -0.587 62.603 63.200 -0.016 0.000 0.886 32 S HN 0.367 nan 8.310 nan 0.000 0.456 33 L N 2.225 123.451 121.223 0.004 0.000 1.976 33 L HA -0.068 4.272 4.340 0.001 0.000 0.209 33 L C 2.410 179.309 176.870 0.048 0.000 1.071 33 L CA 2.040 56.897 54.840 0.027 0.000 0.746 33 L CB -0.774 41.306 42.059 0.035 0.000 0.890 33 L HN 0.233 nan 8.230 nan 0.000 0.432 34 R N -0.356 120.183 120.500 0.065 0.000 2.113 34 R HA -0.238 4.102 4.340 0.001 0.000 0.244 34 R C 2.288 178.598 176.300 0.017 0.000 1.142 34 R CA 2.167 58.307 56.100 0.066 0.000 0.953 34 R CB -0.326 30.004 30.300 0.050 0.000 0.860 34 R HN 0.442 nan 8.270 nan 0.000 0.438 35 R N 0.208 120.701 120.500 -0.013 0.000 2.096 35 R HA -0.100 4.240 4.340 0.001 0.000 0.229 35 R C 2.462 178.765 176.300 0.005 0.000 1.134 35 R CA 1.751 57.841 56.100 -0.018 0.000 0.917 35 R CB -1.053 29.230 30.300 -0.028 0.000 0.832 35 R HN 0.075 nan 8.270 nan 0.000 0.430 36 V N 1.883 121.802 119.914 0.009 0.000 2.311 36 V HA -0.363 3.757 4.120 0.001 0.000 0.256 36 V C 2.530 178.642 176.094 0.030 0.000 1.077 36 V CA 2.187 64.497 62.300 0.017 0.000 1.067 36 V CB -0.513 31.320 31.823 0.016 0.000 0.659 36 V HN 0.357 nan 8.190 nan 0.000 0.451 37 M N -1.223 118.401 119.600 0.040 0.000 2.065 37 M HA -0.187 4.293 4.480 0.001 0.000 0.259 37 M C 2.123 178.453 176.300 0.050 0.000 1.069 37 M CA 2.134 57.465 55.300 0.053 0.000 1.110 37 M CB -0.319 32.324 32.600 0.072 0.000 1.328 37 M HN 0.259 nan 8.290 nan 0.000 0.405 38 I N -0.613 119.980 120.570 0.039 0.000 2.208 38 I HA -0.272 3.898 4.170 0.001 0.000 0.245 38 I C 2.068 178.210 176.117 0.042 0.000 1.097 38 I CA 1.559 62.881 61.300 0.036 0.000 1.363 38 I CB -0.270 37.740 38.000 0.017 0.000 1.051 38 I HN 0.335 nan 8.210 nan 0.000 0.413 39 A N -0.993 121.848 122.820 0.034 0.000 2.358 39 A HA 0.156 4.477 4.320 0.001 0.000 0.223 39 A C 1.564 179.170 177.584 0.036 0.000 1.218 39 A CA -0.071 51.989 52.037 0.038 0.000 0.942 39 A CB 0.171 19.183 19.000 0.020 0.000 1.005 39 A HN 0.325 nan 8.150 nan 0.000 0.514 40 E N -0.510 119.709 120.200 0.031 0.000 2.601 40 E HA 0.295 4.646 4.350 0.001 0.000 0.219 40 E C -0.619 176.000 176.600 0.032 0.000 0.964 40 E CA -0.240 56.174 56.400 0.024 0.000 1.050 40 E CB 0.705 30.412 29.700 0.012 0.000 1.068 40 E HN 0.508 nan 8.360 nan 0.000 0.496 41 I N 3.475 124.071 120.570 0.043 0.000 2.471 41 I HA 0.111 4.282 4.170 0.001 0.000 0.286 41 I C -2.184 173.966 176.117 0.055 0.000 1.079 41 I CA -1.965 59.361 61.300 0.044 0.000 1.398 41 I CB 0.510 38.540 38.000 0.050 0.000 1.403 41 I HN -0.236 nan 8.210 nan 0.000 0.530 42 P HA 0.251 nan 4.420 nan 0.000 0.272 42 P C -0.706 176.636 177.300 0.071 0.000 1.240 42 P CA -0.100 63.021 63.100 0.034 0.000 0.791 42 P CB 0.743 32.431 31.700 -0.019 0.000 0.978 43 T N 0.098 114.722 114.554 0.116 0.000 2.775 43 T HA 0.346 4.697 4.350 0.001 0.000 0.320 43 T C -1.620 173.258 174.700 0.297 0.000 1.597 43 T CA -0.470 61.749 62.100 0.198 0.000 1.022 43 T CB 0.536 69.561 68.868 0.261 0.000 1.485 43 T HN 0.155 nan 8.240 nan 0.000 0.494 44 L N 2.209 123.566 121.223 0.224 0.000 2.307 44 L HA 0.916 5.256 4.340 0.001 0.000 0.282 44 L C -0.533 176.450 176.870 0.189 0.000 1.051 44 L CA -0.022 54.953 54.840 0.224 0.000 0.804 44 L CB 0.671 42.793 42.059 0.104 0.000 1.197 44 L HN 0.935 nan 8.230 nan 0.000 0.431 45 A N 4.959 127.878 122.820 0.164 0.000 2.594 45 A HA 0.514 4.835 4.320 0.001 0.000 0.296 45 A C -0.937 176.551 177.584 -0.160 0.000 1.061 45 A CA -0.657 51.298 52.037 -0.137 0.000 0.689 45 A CB 0.598 19.258 19.000 -0.567 0.000 1.280 45 A HN 0.631 nan 8.150 nan 0.000 0.406 46 I N 1.726 122.177 120.570 -0.197 0.000 2.662 46 I HA 0.023 4.194 4.170 0.001 0.000 0.285 46 I C 0.177 176.149 176.117 -0.241 0.000 1.161 46 I CA 0.872 62.073 61.300 -0.165 0.000 1.415 46 I CB 0.496 38.408 38.000 -0.148 0.000 1.385 46 I HN 0.729 nan 8.210 nan 0.000 0.552 47 D N 4.610 124.932 120.400 -0.130 0.000 2.804 47 D HA 0.199 4.840 4.640 0.001 0.000 0.308 47 D C -0.594 175.676 176.300 -0.049 0.000 1.371 47 D CA 0.005 53.941 54.000 -0.108 0.000 0.823 47 D CB 0.481 41.364 40.800 0.138 0.000 1.126 47 D HN 0.396 nan 8.370 nan 0.000 0.467 48 S N -0.235 115.419 115.700 -0.076 0.000 2.574 48 S HA 0.245 4.716 4.470 0.001 0.000 0.331 48 S C -1.923 172.642 174.600 -0.058 0.000 0.901 48 S CA -0.672 57.495 58.200 -0.055 0.000 0.834 48 S CB 0.142 63.307 63.200 -0.058 0.000 1.102 48 S HN -0.109 nan 8.310 nan 0.000 0.473 49 V N 4.804 124.696 119.914 -0.037 0.000 2.409 49 V HA 0.542 4.662 4.120 0.001 0.000 0.291 49 V C 0.085 176.175 176.094 -0.006 0.000 1.020 49 V CA -0.560 61.725 62.300 -0.025 0.000 0.848 49 V CB 1.660 33.472 31.823 -0.020 0.000 0.990 49 V HN 0.849 nan 8.190 nan 0.000 0.430 50 E N 3.997 124.196 120.200 -0.001 0.000 2.081 50 E HA 0.453 4.804 4.350 0.001 0.000 0.276 50 E C -1.196 175.411 176.600 0.012 0.000 0.950 50 E CA -0.408 55.999 56.400 0.011 0.000 0.776 50 E CB 1.561 31.274 29.700 0.021 0.000 1.094 50 E HN 0.514 nan 8.360 nan 0.000 0.402 51 V N 4.986 124.908 119.914 0.013 0.000 2.432 51 V HA 0.079 4.200 4.120 0.001 0.000 0.275 51 V C 1.096 177.198 176.094 0.014 0.000 1.043 51 V CA -0.062 62.246 62.300 0.014 0.000 0.925 51 V CB 1.348 33.180 31.823 0.015 0.000 0.985 51 V HN 0.818 nan 8.190 nan 0.000 0.466 52 E N 2.438 122.647 120.200 0.014 0.000 2.162 52 E HA 0.108 4.458 4.350 0.001 0.000 0.193 52 E C -0.048 176.561 176.600 0.014 0.000 0.953 52 E CA 0.684 57.092 56.400 0.013 0.000 0.849 52 E CB 0.752 30.459 29.700 0.012 0.000 0.810 52 E HN 0.766 nan 8.360 nan 0.000 0.470 53 T N 0.179 114.743 114.554 0.017 0.000 3.041 53 T HA 0.290 4.640 4.350 0.001 0.000 0.321 53 T C -1.261 173.452 174.700 0.022 0.000 1.184 53 T CA -0.788 61.325 62.100 0.021 0.000 1.050 53 T CB 1.485 70.370 68.868 0.027 0.000 1.159 53 T HN 0.004 nan 8.240 nan 0.000 0.469 54 N N 0.956 119.667 118.700 0.018 0.000 2.710 54 N HA 0.231 4.972 4.740 0.001 0.000 0.244 54 N C 0.242 175.754 175.510 0.003 0.000 1.321 54 N CA -0.431 52.624 53.050 0.009 0.000 0.758 54 N CB 0.702 39.191 38.487 0.003 0.000 1.284 54 N HN 0.449 nan 8.380 nan 0.000 0.530 55 T N -0.191 114.369 114.554 0.010 0.000 3.194 55 T HA 0.054 4.405 4.350 0.001 0.000 0.251 55 T C 0.688 175.375 174.700 -0.023 0.000 1.132 55 T CA 0.277 62.379 62.100 0.004 0.000 1.028 55 T CB -0.270 68.613 68.868 0.026 0.000 0.976 55 T HN 0.415 nan 8.240 nan 0.000 0.535 56 T N 1.376 115.908 114.554 -0.035 0.000 2.667 56 T HA 0.131 4.481 4.350 0.001 0.000 0.305 56 T C 1.736 176.390 174.700 -0.076 0.000 1.022 56 T CA -0.501 61.561 62.100 -0.064 0.000 0.995 56 T CB 0.712 69.532 68.868 -0.080 0.000 1.026 56 T HN -0.048 nan 8.240 nan 0.000 0.527 57 V N -0.230 119.622 119.914 -0.104 0.000 3.354 57 V HA 0.181 4.302 4.120 0.001 0.000 0.258 57 V C 0.741 176.741 176.094 -0.157 0.000 1.159 57 V CA 0.669 62.902 62.300 -0.111 0.000 1.125 57 V CB -0.847 30.909 31.823 -0.113 0.000 0.774 57 V HN 0.490 nan 8.190 nan 0.000 0.464 58 L N 0.315 121.413 121.223 -0.207 0.000 2.375 58 L HA 0.754 5.095 4.340 0.001 0.000 0.268 58 L C 0.520 177.290 176.870 -0.166 0.000 1.058 58 L CA -0.512 54.132 54.840 -0.327 0.000 0.803 58 L CB 0.935 42.700 42.059 -0.491 0.000 1.212 58 L HN 0.123 nan 8.230 nan 0.000 0.451 59 A N 0.949 123.708 122.820 -0.101 0.000 2.313 59 A HA 0.185 4.506 4.320 0.001 0.000 0.261 59 A C 0.381 178.002 177.584 0.061 0.000 1.090 59 A CA -0.240 51.815 52.037 0.031 0.000 0.807 59 A CB 0.227 19.299 19.000 0.121 0.000 1.055 59 A HN 0.888 nan 8.150 nan 0.000 0.492 60 D N 0.275 120.708 120.400 0.055 0.000 2.081 60 D HA -0.167 4.474 4.640 0.001 0.000 0.194 60 D C 1.961 178.317 176.300 0.092 0.000 0.986 60 D CA 1.826 55.858 54.000 0.054 0.000 0.837 60 D CB -0.118 40.704 40.800 0.037 0.000 0.985 60 D HN 0.778 nan 8.370 nan 0.000 0.448 61 E N 0.898 121.153 120.200 0.092 0.000 2.267 61 E HA -0.244 4.107 4.350 0.001 0.000 0.197 61 E C 2.032 178.730 176.600 0.163 0.000 0.998 61 E CA 0.793 57.250 56.400 0.094 0.000 0.830 61 E CB -0.783 28.948 29.700 0.053 0.000 0.751 61 E HN 0.521 nan 8.360 nan 0.000 0.491 62 F N 1.382 121.342 119.950 0.016 0.000 2.113 62 F HA -0.074 4.454 4.527 0.001 0.000 0.297 62 F C 2.329 178.164 175.800 0.059 0.000 1.103 62 F CA 1.028 59.047 58.000 0.031 0.000 1.248 62 F CB 0.043 39.048 39.000 0.009 0.000 0.999 62 F HN -0.127 nan 8.300 nan 0.000 0.475 63 I N 0.455 121.248 120.570 0.372 0.000 2.202 63 I HA -0.278 3.893 4.170 0.001 0.000 0.242 63 I C 2.778 178.983 176.117 0.145 0.000 1.091 63 I CA 1.047 62.474 61.300 0.212 0.000 1.368 63 I CB -0.955 37.088 38.000 0.072 0.000 1.058 63 I HN 0.216 nan 8.210 nan 0.000 0.410 64 A N 0.444 123.332 122.820 0.113 0.000 1.917 64 A HA -0.340 3.980 4.320 0.001 0.000 0.219 64 A C 2.194 179.802 177.584 0.041 0.000 1.182 64 A CA 2.403 54.471 52.037 0.052 0.000 0.633 64 A CB -1.094 17.930 19.000 0.041 0.000 0.819 64 A HN 0.570 nan 8.150 nan 0.000 0.448 65 H N 0.265 119.326 119.070 -0.015 0.000 2.319 65 H HA -0.134 4.422 4.556 0.001 0.000 0.299 65 H C 2.213 177.504 175.328 -0.062 0.000 1.092 65 H CA 2.320 58.328 56.048 -0.066 0.000 1.302 65 H CB -0.155 29.548 29.762 -0.098 0.000 1.373 65 H HN 0.526 nan 8.280 nan 0.000 0.497 66 R N 0.084 120.546 120.500 -0.063 0.000 2.081 66 R HA -0.087 4.253 4.340 0.001 0.000 0.235 66 R C 2.634 178.860 176.300 -0.123 0.000 1.131 66 R CA 1.519 57.556 56.100 -0.105 0.000 0.960 66 R CB -0.533 29.811 30.300 0.073 0.000 0.856 66 R HN 0.329 nan 8.270 nan 0.000 0.436 67 L N 0.577 121.753 121.223 -0.078 0.000 1.989 67 L HA -0.145 4.195 4.340 0.001 0.000 0.211 67 L C 2.738 179.512 176.870 -0.161 0.000 1.071 67 L CA 1.674 56.460 54.840 -0.089 0.000 0.749 67 L CB -1.220 40.801 42.059 -0.063 0.000 0.890 67 L HN 0.395 nan 8.230 nan 0.000 0.431 68 G N 0.065 108.731 108.800 -0.224 0.000 2.505 68 G HA2 -0.284 3.676 3.960 0.001 0.000 0.220 68 G HA3 -0.284 3.676 3.960 0.001 0.000 0.220 68 G C 1.492 176.183 174.900 -0.348 0.000 1.145 68 G CA 0.652 45.548 45.100 -0.340 0.000 0.761 68 G HN 0.150 nan 8.290 nan 0.000 0.571 69 L N 0.660 121.693 121.223 -0.316 0.000 2.275 69 L HA 0.266 4.607 4.340 0.001 0.000 0.215 69 L C 1.522 178.303 176.870 -0.150 0.000 1.119 69 L CA 0.000 54.695 54.840 -0.242 0.000 0.790 69 L CB -0.481 41.422 42.059 -0.259 0.000 0.919 69 L HN 0.169 nan 8.230 nan 0.000 0.443 70 I N 2.880 123.374 120.570 -0.126 0.000 2.662 70 I HA -0.009 4.161 4.170 0.001 0.000 0.285 70 I C -1.649 174.429 176.117 -0.065 0.000 1.161 70 I CA -1.162 60.096 61.300 -0.070 0.000 1.415 70 I CB 0.235 38.206 38.000 -0.049 0.000 1.385 70 I HN 0.070 nan 8.210 nan 0.000 0.552 71 P HA 0.197 nan 4.420 nan 0.000 0.271 71 P C -1.002 176.301 177.300 0.004 0.000 1.220 71 P CA 0.073 63.166 63.100 -0.012 0.000 0.768 71 P CB 0.940 32.645 31.700 0.007 0.000 0.848 72 L N 1.745 122.975 121.223 0.011 0.000 2.341 72 L HA 0.390 4.731 4.340 0.001 0.000 0.267 72 L C 0.635 177.536 176.870 0.052 0.000 1.009 72 L CA -1.354 53.502 54.840 0.027 0.000 0.819 72 L CB 1.747 43.809 42.059 0.005 0.000 1.323 72 L HN 0.305 nan 8.230 nan 0.000 0.425 73 Q N 0.703 120.549 119.800 0.078 0.000 2.369 73 Q HA 0.051 4.391 4.340 0.001 0.000 0.295 73 Q C -0.186 175.857 176.000 0.071 0.000 1.075 73 Q CA 0.778 56.637 55.803 0.093 0.000 0.941 73 Q CB 0.794 29.630 28.738 0.164 0.000 1.260 73 Q HN 0.624 nan 8.270 nan 0.000 0.417 74 S N 2.972 118.712 115.700 0.066 0.000 3.067 74 S HA 0.085 4.555 4.470 0.001 0.000 0.253 74 S C 0.653 175.279 174.600 0.044 0.000 0.942 74 S CA -0.156 58.078 58.200 0.058 0.000 1.197 74 S CB -0.164 63.079 63.200 0.072 0.000 1.143 74 S HN 0.794 nan 8.310 nan 0.000 0.638 75 M N 1.986 121.613 119.600 0.044 0.000 2.065 75 M HA -0.086 4.394 4.480 0.001 0.000 0.259 75 M C 0.340 176.653 176.300 0.021 0.000 1.071 75 M CA 1.816 57.135 55.300 0.032 0.000 1.109 75 M CB -0.008 32.612 32.600 0.033 0.000 1.313 75 M HN 0.018 nan 8.290 nan 0.000 0.408 76 D N 0.658 121.071 120.400 0.023 0.000 2.400 76 D HA 0.030 4.670 4.640 0.001 0.000 0.243 76 D C 1.410 177.707 176.300 -0.004 0.000 1.184 76 D CA 0.163 54.170 54.000 0.010 0.000 0.853 76 D CB -0.095 40.715 40.800 0.017 0.000 0.944 76 D HN 0.367 nan 8.370 nan 0.000 0.501 77 I N 0.819 121.386 120.570 -0.006 0.000 2.567 77 I HA -0.179 3.991 4.170 0.001 0.000 0.257 77 I C 1.758 177.834 176.117 -0.069 0.000 1.184 77 I CA 1.028 62.312 61.300 -0.028 0.000 1.451 77 I CB -0.320 37.673 38.000 -0.013 0.000 1.089 77 I HN 0.077 nan 8.210 nan 0.000 0.441 78 E N 0.400 120.567 120.200 -0.054 0.000 2.472 78 E HA -0.182 4.169 4.350 0.001 0.000 0.200 78 E C 1.119 177.678 176.600 -0.069 0.000 1.046 78 E CA 0.360 56.718 56.400 -0.070 0.000 0.871 78 E CB 0.036 29.710 29.700 -0.043 0.000 0.806 78 E HN 0.655 nan 8.360 nan 0.000 0.533 79 Q N 0.343 120.111 119.800 -0.053 0.000 2.141 79 Q HA 0.249 4.589 4.340 0.001 0.000 0.248 79 Q C -0.481 175.494 176.000 -0.041 0.000 0.834 79 Q CA -0.286 55.492 55.803 -0.041 0.000 1.096 79 Q CB 0.363 29.089 28.738 -0.020 0.000 1.189 79 Q HN -0.007 nan 8.270 nan 0.000 0.471 80 L N 0.495 121.677 121.223 -0.069 0.000 2.386 80 L HA 0.532 4.873 4.340 0.001 0.000 0.271 80 L C -0.701 176.098 176.870 -0.120 0.000 0.993 80 L CA -0.422 54.381 54.840 -0.063 0.000 0.819 80 L CB 2.110 44.139 42.059 -0.049 0.000 1.294 80 L HN 0.118 nan 8.230 nan 0.000 0.414 81 E N 2.649 122.800 120.200 -0.082 0.000 2.322 81 E HA 0.210 4.561 4.350 0.001 0.000 0.257 81 E C -1.296 175.252 176.600 -0.087 0.000 1.155 81 E CA -0.604 55.729 56.400 -0.111 0.000 0.936 81 E CB 0.864 30.547 29.700 -0.029 0.000 1.130 81 E HN 0.554 nan 8.360 nan 0.000 0.465 82 Y N 0.628 120.898 120.300 -0.050 0.000 2.336 82 Y HA -0.007 4.543 4.550 0.001 0.000 0.335 82 Y C 1.565 177.429 175.900 -0.059 0.000 1.046 82 Y CA -0.465 57.593 58.100 -0.070 0.000 1.198 82 Y CB 1.200 39.602 38.460 -0.098 0.000 1.182 82 Y HN 0.538 nan 8.280 nan 0.000 0.502 83 S N 2.635 118.416 115.700 0.135 0.000 2.392 83 S HA -0.282 4.189 4.470 0.001 0.000 0.232 83 S C 1.945 176.557 174.600 0.020 0.000 1.041 83 S CA 1.887 60.132 58.200 0.074 0.000 1.026 83 S CB -0.244 63.008 63.200 0.086 0.000 0.845 83 S HN 0.724 nan 8.310 nan 0.000 0.465 84 R N 0.695 121.197 120.500 0.003 0.000 2.328 84 R HA 0.041 4.381 4.340 0.001 0.000 0.207 84 R C 0.418 176.659 176.300 -0.098 0.000 1.056 84 R CA 1.379 57.446 56.100 -0.056 0.000 1.016 84 R CB -0.184 30.060 30.300 -0.093 0.000 0.872 84 R HN 0.246 nan 8.270 nan 0.000 0.471 85 D N -0.238 120.113 120.400 -0.082 0.000 2.479 85 D HA 0.047 4.688 4.640 0.001 0.000 0.221 85 D C -0.072 176.035 176.300 -0.321 0.000 1.104 85 D CA -0.131 53.759 54.000 -0.183 0.000 0.849 85 D CB 0.257 41.024 40.800 -0.055 0.000 1.072 85 D HN 0.154 nan 8.370 nan 0.000 0.502 86 C N 1.092 120.295 119.300 -0.163 0.000 2.637 86 C HA 0.138 4.598 4.460 0.001 0.000 0.418 86 C C 1.366 176.256 174.990 -0.167 0.000 1.319 86 C CA -0.295 58.670 59.018 -0.089 0.000 1.949 86 C CB -1.136 26.614 27.740 0.017 0.000 2.639 86 C HN 0.136 nan 8.230 nan 0.000 0.594 87 F N 4.106 124.069 119.950 0.021 0.000 2.795 87 F HA 0.135 4.662 4.527 0.001 0.000 0.303 87 F C 1.793 177.600 175.800 0.011 0.000 1.186 87 F CA -0.200 57.809 58.000 0.015 0.000 1.415 87 F CB -0.903 38.103 39.000 0.010 0.000 1.106 87 F HN 0.754 nan 8.300 nan 0.000 0.558 88 C N -0.757 118.616 119.300 0.122 0.000 2.480 88 C HA 0.388 4.848 4.460 0.001 0.000 0.358 88 C C 0.514 175.531 174.990 0.044 0.000 1.309 88 C CA -1.139 57.924 59.018 0.076 0.000 2.465 88 C CB 0.701 28.469 27.740 0.047 0.000 2.379 88 C HN 0.510 nan 8.230 nan 0.000 0.642 89 E N 1.450 121.663 120.200 0.021 0.000 2.194 89 E HA 0.249 4.599 4.350 0.001 0.000 0.284 89 E C 0.275 176.872 176.600 -0.006 0.000 1.035 89 E CA 0.144 56.550 56.400 0.011 0.000 0.836 89 E CB 0.412 30.113 29.700 0.002 0.000 1.070 89 E HN 0.868 nan 8.360 nan 0.000 0.401 90 D N 1.972 122.387 120.400 0.024 0.000 4.352 90 D HA -0.267 4.373 4.640 0.001 0.000 0.135 90 D C -0.518 175.852 176.300 0.115 0.000 0.758 90 D CA 2.176 56.219 54.000 0.071 0.000 1.133 90 D CB -0.946 39.882 40.800 0.047 0.000 0.571 90 D HN 0.841 nan 8.370 nan 0.000 0.555 91 H N 0.267 119.353 119.070 0.025 0.000 2.824 91 H HA 0.745 5.301 4.556 0.001 0.000 0.345 91 H C 0.582 175.926 175.328 0.028 0.000 1.252 91 H CA -0.023 56.042 56.048 0.028 0.000 1.246 91 H CB 1.292 31.073 29.762 0.031 0.000 1.908 91 H HN 0.962 nan 8.280 nan 0.000 0.601 92 C N -1.550 117.840 119.300 0.150 0.000 3.260 92 C HA 0.271 4.731 4.460 0.001 0.000 0.366 92 C C -0.016 175.035 174.990 0.102 0.000 1.537 92 C CA -0.647 58.416 59.018 0.075 0.000 1.160 92 C CB 0.928 28.692 27.740 0.041 0.000 1.760 92 C HN 0.849 nan 8.230 nan 0.000 0.432 93 D N -0.010 120.428 120.400 0.064 0.000 2.325 93 D HA 0.073 4.714 4.640 0.001 0.000 0.234 93 D C 0.942 177.267 176.300 0.042 0.000 1.122 93 D CA 0.430 54.461 54.000 0.052 0.000 0.850 93 D CB 0.226 41.048 40.800 0.037 0.000 0.921 93 D HN 0.493 nan 8.370 nan 0.000 0.513 94 K N -0.115 120.314 120.400 0.049 0.000 2.399 94 K HA 0.044 4.364 4.320 0.001 0.000 0.196 94 K C 1.402 178.024 176.600 0.036 0.000 1.103 94 K CA 0.268 56.580 56.287 0.041 0.000 0.986 94 K CB 0.689 33.220 32.500 0.051 0.000 0.952 94 K HN 0.193 nan 8.250 nan 0.000 0.541 95 C N -0.873 118.459 119.300 0.053 0.000 3.657 95 C HA 0.447 4.907 4.460 0.001 0.000 0.291 95 C C 0.380 175.410 174.990 0.067 0.000 1.572 95 C CA -0.474 58.576 59.018 0.053 0.000 1.818 95 C CB -0.768 27.013 27.740 0.068 0.000 2.903 95 C HN 0.172 nan 8.230 nan 0.000 0.632 96 S N -0.274 115.466 115.700 0.067 0.000 2.752 96 S HA 0.866 5.336 4.470 0.001 0.000 0.284 96 S C -1.556 173.063 174.600 0.032 0.000 1.189 96 S CA -0.397 57.835 58.200 0.053 0.000 0.835 96 S CB 1.585 64.820 63.200 0.058 0.000 1.192 96 S HN 0.706 nan 8.310 nan 0.000 0.506 97 V N 0.978 120.896 119.914 0.005 0.000 2.653 97 V HA 0.478 4.599 4.120 0.001 0.000 0.298 97 V C -1.122 174.956 176.094 -0.026 0.000 1.097 97 V CA -0.647 61.646 62.300 -0.012 0.000 0.908 97 V CB 1.531 33.331 31.823 -0.038 0.000 1.024 97 V HN 0.858 nan 8.190 nan 0.000 0.435 98 V N 6.045 125.953 119.914 -0.009 0.000 2.370 98 V HA 0.541 4.661 4.120 0.001 0.000 0.279 98 V C -0.071 176.015 176.094 -0.015 0.000 1.029 98 V CA -0.406 61.886 62.300 -0.013 0.000 0.870 98 V CB 1.443 33.284 31.823 0.031 0.000 0.984 98 V HN 0.643 nan 8.190 nan 0.000 0.451 99 L N 3.725 124.934 121.223 -0.023 0.000 2.334 99 L HA 0.697 5.037 4.340 0.001 0.000 0.273 99 L C 0.072 176.939 176.870 -0.005 0.000 1.013 99 L CA -0.414 54.416 54.840 -0.016 0.000 0.816 99 L CB 2.143 44.188 42.059 -0.023 0.000 1.278 99 L HN 0.496 nan 8.230 nan 0.000 0.431 100 T N 2.629 117.185 114.554 0.004 0.000 2.855 100 T HA 0.628 4.978 4.350 0.001 0.000 0.281 100 T C -0.854 173.854 174.700 0.014 0.000 1.007 100 T CA -0.387 61.719 62.100 0.010 0.000 1.009 100 T CB 2.110 70.986 68.868 0.014 0.000 0.983 100 T HN 0.258 nan 8.240 nan 0.000 0.455 101 L N 3.201 124.432 121.223 0.014 0.000 2.381 101 L HA 0.524 4.865 4.340 0.001 0.000 0.274 101 L C -1.176 175.707 176.870 0.023 0.000 0.988 101 L CA -0.149 54.703 54.840 0.019 0.000 0.824 101 L CB 1.697 43.764 42.059 0.013 0.000 1.263 101 L HN 0.639 nan 8.230 nan 0.000 0.410 102 Q N 4.282 124.101 119.800 0.032 0.000 2.271 102 Q HA 0.872 5.213 4.340 0.001 0.000 0.268 102 Q C -1.438 174.597 176.000 0.057 0.000 1.021 102 Q CA -0.801 55.025 55.803 0.039 0.000 0.802 102 Q CB 2.448 31.205 28.738 0.031 0.000 1.282 102 Q HN 0.769 nan 8.270 nan 0.000 0.431 103 A N 2.283 125.149 122.820 0.077 0.000 2.488 103 A HA 0.789 5.109 4.320 0.001 0.000 0.298 103 A C -2.054 175.636 177.584 0.176 0.000 1.044 103 A CA -0.476 51.619 52.037 0.096 0.000 0.693 103 A CB 1.214 20.240 19.000 0.043 0.000 1.272 103 A HN 0.593 nan 8.150 nan 0.000 0.402 104 F N 1.804 121.750 119.950 -0.007 0.000 2.540 104 F HA 0.655 5.182 4.527 -0.000 0.000 0.317 104 F C 0.602 176.396 175.800 -0.010 0.000 1.104 104 F CA -0.597 57.398 58.000 -0.009 0.000 0.913 104 F CB 1.963 40.961 39.000 -0.004 0.000 1.170 104 F HN 0.761 nan 8.300 nan 0.000 0.450 105 G N 4.198 112.580 108.800 -0.695 0.000 2.389 105 G HA2 0.238 4.198 3.960 0.001 0.000 0.287 105 G HA3 0.238 4.198 3.960 0.001 0.000 0.287 105 G C 0.174 174.611 174.900 -0.771 0.000 1.126 105 G CA -0.049 44.714 45.100 -0.562 0.000 1.073 105 G HN 0.825 nan 8.290 nan 0.000 0.429 106 E N 2.025 122.037 120.200 -0.312 0.000 2.052 106 E HA 0.039 4.389 4.350 0.001 0.000 0.192 106 E C 2.069 178.614 176.600 -0.090 0.000 0.958 106 E CA 0.652 56.981 56.400 -0.117 0.000 0.835 106 E CB 0.076 29.812 29.700 0.060 0.000 0.811 106 E HN 0.535 nan 8.360 nan 0.000 0.462 107 S N 0.145 115.809 115.700 -0.059 0.000 2.596 107 S HA 0.104 4.575 4.470 0.001 0.000 0.260 107 S C 0.556 175.117 174.600 -0.065 0.000 1.336 107 S CA -0.340 57.835 58.200 -0.042 0.000 0.993 107 S CB 0.905 64.091 63.200 -0.022 0.000 0.923 107 S HN 0.246 nan 8.310 nan 0.000 0.567 108 E N 0.371 120.544 120.200 -0.045 0.000 2.370 108 E HA 0.112 4.462 4.350 0.001 0.000 0.194 108 E C -0.038 176.538 176.600 -0.040 0.000 1.057 108 E CA -0.101 56.270 56.400 -0.047 0.000 1.011 108 E CB 0.052 29.732 29.700 -0.033 0.000 1.132 108 E HN 0.733 nan 8.360 nan 0.000 0.450 109 S N -0.417 115.260 115.700 -0.039 0.000 2.661 109 S HA 0.108 4.578 4.470 0.001 0.000 0.245 109 S C -0.082 174.499 174.600 -0.033 0.000 1.117 109 S CA -0.591 57.592 58.200 -0.029 0.000 1.091 109 S CB 0.350 63.541 63.200 -0.016 0.000 0.887 109 S HN 0.011 nan 8.310 nan 0.000 0.491 110 T N 1.958 116.482 114.554 -0.051 0.000 0.844 110 T HA -0.158 4.192 4.350 0.001 0.000 0.740 110 T C -0.154 174.516 174.700 -0.051 0.000 0.987 110 T CA 0.905 62.969 62.100 -0.058 0.000 3.913 110 T CB -1.103 67.736 68.868 -0.048 0.000 2.211 110 T HN 0.594 nan 8.240 nan 0.000 0.385 111 T N 6.003 120.515 114.554 -0.070 0.000 2.767 111 T HA 0.353 4.703 4.350 0.001 0.000 0.288 111 T C 0.729 175.381 174.700 -0.080 0.000 0.963 111 T CA -0.639 61.430 62.100 -0.052 0.000 1.019 111 T CB 0.645 69.479 68.868 -0.057 0.000 0.923 111 T HN 0.545 nan 8.240 nan 0.000 0.468 112 N N 1.300 119.951 118.700 -0.081 0.000 2.508 112 N HA 0.513 5.254 4.740 0.001 0.000 0.285 112 N C -1.022 174.299 175.510 -0.314 0.000 1.144 112 N CA -0.703 52.198 53.050 -0.249 0.000 0.978 112 N CB 1.369 39.645 38.487 -0.351 0.000 1.180 112 N HN 0.230 nan 8.380 nan 0.000 0.484 113 V N 2.983 122.642 119.914 -0.425 0.000 2.326 113 V HA 0.306 4.427 4.120 0.001 0.000 0.281 113 V C -0.989 174.887 176.094 -0.365 0.000 1.015 113 V CA -0.564 61.576 62.300 -0.266 0.000 0.823 113 V CB -0.205 31.537 31.823 -0.135 0.000 1.009 113 V HN 0.555 nan 8.190 nan 0.000 0.436 114 Y N 1.810 122.112 120.300 0.004 0.000 2.519 114 Y HA 0.311 4.861 4.550 0.001 0.000 0.324 114 Y C 1.816 177.719 175.900 0.006 0.000 1.214 114 Y CA -0.212 57.890 58.100 0.004 0.000 1.260 114 Y CB 1.342 39.805 38.460 0.006 0.000 1.311 114 Y HN 0.586 nan 8.280 nan 0.000 0.505 115 S N 0.151 115.961 115.700 0.183 0.000 2.474 115 S HA -0.191 4.280 4.470 0.001 0.000 0.235 115 S C 1.523 176.182 174.600 0.097 0.000 0.997 115 S CA 1.186 59.445 58.200 0.098 0.000 0.949 115 S CB -0.531 62.711 63.200 0.070 0.000 0.766 115 S HN 0.777 nan 8.310 nan 0.000 0.517 116 K N 0.673 121.147 120.400 0.123 0.000 2.515 116 K HA -0.054 4.267 4.320 0.001 0.000 0.196 116 K C 0.325 176.973 176.600 0.081 0.000 1.038 116 K CA 1.424 57.758 56.287 0.079 0.000 0.967 116 K CB -0.211 32.311 32.500 0.037 0.000 0.780 116 K HN 0.224 nan 8.250 nan 0.000 0.483 117 D N 0.953 121.412 120.400 0.099 0.000 2.350 117 D HA 0.098 4.738 4.640 0.001 0.000 0.213 117 D C 0.427 176.760 176.300 0.056 0.000 1.031 117 D CA 0.130 54.178 54.000 0.079 0.000 0.861 117 D CB 0.122 40.976 40.800 0.089 0.000 0.926 117 D HN 0.174 nan 8.370 nan 0.000 0.520 118 L N 0.811 122.063 121.223 0.049 0.000 2.483 118 L HA 0.121 4.462 4.340 0.001 0.000 0.276 118 L C 0.003 176.894 176.870 0.035 0.000 1.213 118 L CA 0.046 54.905 54.840 0.032 0.000 0.843 118 L CB 0.833 42.904 42.059 0.021 0.000 1.107 118 L HN -0.239 nan 8.230 nan 0.000 0.487 119 V N 4.615 124.544 119.914 0.024 0.000 2.419 119 V HA 0.281 4.402 4.120 0.001 0.000 0.287 119 V C 0.222 176.322 176.094 0.011 0.000 1.017 119 V CA -0.530 61.786 62.300 0.026 0.000 0.844 119 V CB 1.572 33.412 31.823 0.028 0.000 1.011 119 V HN 0.484 nan 8.190 nan 0.000 0.429 120 I N 4.679 125.250 120.570 0.002 0.000 2.742 120 I HA -0.012 4.158 4.170 0.001 0.000 0.287 120 I C 1.157 177.273 176.117 -0.002 0.000 1.186 120 I CA 0.575 61.861 61.300 -0.024 0.000 1.417 120 I CB 0.751 38.710 38.000 -0.068 0.000 1.377 120 I HN 0.381 nan 8.210 nan 0.000 0.556 121 V N 4.540 124.454 119.914 0.000 0.000 2.922 121 V HA -0.053 4.067 4.120 0.001 0.000 0.242 121 V C 1.271 177.373 176.094 0.014 0.000 1.094 121 V CA 0.908 63.215 62.300 0.012 0.000 1.106 121 V CB 0.496 32.330 31.823 0.017 0.000 0.799 121 V HN 0.914 nan 8.190 nan 0.000 0.474 122 S N 1.019 116.727 115.700 0.012 0.000 2.606 122 S HA 0.076 4.546 4.470 0.001 0.000 0.257 122 S C 0.038 174.645 174.600 0.012 0.000 1.327 122 S CA -0.141 58.071 58.200 0.020 0.000 0.984 122 S CB 0.304 63.521 63.200 0.028 0.000 0.941 122 S HN 0.453 nan 8.310 nan 0.000 0.576 123 N N 0.557 119.267 118.700 0.017 0.000 2.437 123 N HA 0.256 4.997 4.740 0.001 0.000 0.243 123 N C 0.777 176.294 175.510 0.012 0.000 1.041 123 N CA -0.344 52.715 53.050 0.015 0.000 0.940 123 N CB -0.076 38.421 38.487 0.018 0.000 1.133 123 N HN 0.665 nan 8.380 nan 0.000 0.506 124 L N 3.044 124.271 121.223 0.007 0.000 2.261 124 L HA -0.121 4.220 4.340 0.001 0.000 0.216 124 L C 0.717 177.596 176.870 0.015 0.000 1.114 124 L CA 0.491 55.333 54.840 0.003 0.000 0.777 124 L CB -0.454 41.612 42.059 0.012 0.000 0.910 124 L HN 0.760 nan 8.230 nan 0.000 0.440 125 M N -0.508 119.103 119.600 0.019 0.000 2.537 125 M HA -0.199 4.282 4.480 0.001 0.000 0.205 125 M C 1.019 177.331 176.300 0.021 0.000 0.450 125 M CA 0.778 56.089 55.300 0.019 0.000 0.553 125 M CB -2.760 29.850 32.600 0.016 0.000 2.046 125 M HN 0.512 nan 8.290 nan 0.000 0.797 126 G N 1.279 110.096 108.800 0.028 0.000 2.258 126 G HA2 -0.316 3.645 3.960 0.001 0.000 0.274 126 G HA3 -0.316 3.645 3.960 0.001 0.000 0.274 126 G C 0.174 175.094 174.900 0.033 0.000 1.021 126 G CA 1.069 46.188 45.100 0.032 0.000 0.798 126 G HN 0.846 nan 8.290 nan 0.000 0.507 127 R N -1.056 119.466 120.500 0.036 0.000 2.514 127 R HA 0.544 4.885 4.340 0.001 0.000 0.301 127 R C -0.457 175.878 176.300 0.059 0.000 0.962 127 R CA -1.176 54.945 56.100 0.035 0.000 0.882 127 R CB 0.951 31.264 30.300 0.021 0.000 1.143 127 R HN 0.010 nan 8.270 nan 0.000 0.452 128 N N 3.160 121.900 118.700 0.067 0.000 2.416 128 N HA 0.179 4.919 4.740 0.001 0.000 0.271 128 N C -0.942 174.629 175.510 0.103 0.000 1.245 128 N CA 0.086 53.203 53.050 0.111 0.000 0.940 128 N CB 0.097 38.631 38.487 0.079 0.000 1.175 128 N HN 0.714 nan 8.380 nan 0.000 0.483 129 I N 1.034 121.670 120.570 0.110 0.000 2.785 129 I HA 0.322 4.493 4.170 0.001 0.000 0.293 129 I C -0.150 175.905 176.117 -0.102 0.000 1.446 129 I CA -0.478 60.837 61.300 0.026 0.000 1.028 129 I CB 1.351 39.353 38.000 0.003 0.000 1.349 129 I HN 0.596 nan 8.210 nan 0.000 0.438 130 G N 6.197 114.958 108.800 -0.066 0.000 2.374 130 G HA2 -0.202 3.759 3.960 0.001 0.000 0.289 130 G HA3 -0.202 3.759 3.960 0.001 0.000 0.289 130 G C -0.701 174.035 174.900 -0.274 0.000 1.004 130 G CA 0.013 45.037 45.100 -0.127 0.000 1.292 130 G HN 0.772 nan 8.290 nan 0.000 0.502 131 H N 0.553 119.632 119.070 0.014 0.000 2.823 131 H HA 0.289 4.845 4.556 0.001 0.000 0.332 131 H C -2.411 172.923 175.328 0.011 0.000 0.980 131 H CA -1.874 54.181 56.048 0.012 0.000 1.286 131 H CB 2.140 31.910 29.762 0.012 0.000 1.541 131 H HN 0.117 nan 8.280 nan 0.000 0.521 132 P HA -0.100 nan 4.420 nan 0.000 0.253 132 P C 0.426 177.773 177.300 0.078 0.000 1.159 132 P CA 0.587 63.731 63.100 0.075 0.000 0.779 132 P CB 0.198 31.938 31.700 0.067 0.000 0.745 133 I N 5.400 126.007 120.570 0.061 0.000 2.556 133 I HA 0.094 4.264 4.170 0.001 0.000 0.284 133 I C 0.756 176.893 176.117 0.034 0.000 1.114 133 I CA 0.416 61.745 61.300 0.048 0.000 1.418 133 I CB 0.194 38.219 38.000 0.042 0.000 1.394 133 I HN 0.244 nan 8.210 nan 0.000 0.552 134 I N 6.787 127.370 120.570 0.023 0.000 2.468 134 I HA 0.199 4.370 4.170 0.001 0.000 0.285 134 I C 0.221 176.341 176.117 0.004 0.000 1.039 134 I CA -0.279 61.028 61.300 0.011 0.000 1.074 134 I CB 1.668 39.669 38.000 0.001 0.000 1.228 134 I HN 0.581 nan 8.210 nan 0.000 0.436 135 Q N 2.016 121.820 119.800 0.006 0.000 2.189 135 Q HA 0.131 4.472 4.340 0.001 0.000 0.223 135 Q C 0.225 176.224 176.000 -0.001 0.000 0.828 135 Q CA -0.398 55.407 55.803 0.004 0.000 0.967 135 Q CB 0.868 29.613 28.738 0.011 0.000 1.139 135 Q HN 0.600 nan 8.270 nan 0.000 0.497 136 D N 1.756 122.152 120.400 -0.007 0.000 2.278 136 D HA -0.125 4.515 4.640 0.001 0.000 0.234 136 D C 0.848 177.136 176.300 -0.020 0.000 1.344 136 D CA 0.774 54.764 54.000 -0.016 0.000 0.892 136 D CB 0.864 41.641 40.800 -0.039 0.000 1.204 136 D HN 0.046 nan 8.370 nan 0.000 0.489 137 K N 0.135 120.520 120.400 -0.024 0.000 2.190 137 K HA 0.003 4.324 4.320 0.001 0.000 0.202 137 K C 1.547 178.125 176.600 -0.036 0.000 1.045 137 K CA 0.360 56.634 56.287 -0.022 0.000 0.976 137 K CB 0.051 32.542 32.500 -0.015 0.000 0.849 137 K HN 0.327 nan 8.250 nan 0.000 0.468 138 E N -0.009 120.159 120.200 -0.052 0.000 2.427 138 E HA 0.067 4.418 4.350 0.001 0.000 0.196 138 E C 0.364 176.903 176.600 -0.102 0.000 1.028 138 E CA 0.467 56.822 56.400 -0.075 0.000 0.864 138 E CB 0.301 29.948 29.700 -0.090 0.000 0.813 138 E HN 0.576 nan 8.360 nan 0.000 0.514 139 G N 2.190 110.934 108.800 -0.093 0.000 2.248 139 G HA2 -0.224 3.737 3.960 0.001 0.000 0.263 139 G HA3 -0.224 3.737 3.960 0.001 0.000 0.263 139 G C -0.463 174.344 174.900 -0.155 0.000 1.082 139 G CA -0.227 44.816 45.100 -0.095 0.000 0.863 139 G HN 0.200 nan 8.290 nan 0.000 0.495 140 N N 0.694 119.268 118.700 -0.211 0.000 2.813 140 N HA 0.374 5.114 4.740 0.001 0.000 0.282 140 N C 0.828 176.294 175.510 -0.074 0.000 1.748 140 N CA 0.171 53.003 53.050 -0.363 0.000 0.860 140 N CB 1.070 38.952 38.487 -1.010 0.000 1.204 140 N HN 0.616 nan 8.380 nan 0.000 0.490 141 G N 0.781 109.584 108.800 0.004 0.000 2.138 141 G HA2 0.214 4.174 3.960 0.001 0.000 0.263 141 G HA3 0.214 4.174 3.960 0.001 0.000 0.263 141 G C 0.610 175.586 174.900 0.127 0.000 1.103 141 G CA 0.310 45.446 45.100 0.059 0.000 1.014 141 G HN 0.278 nan 8.290 nan 0.000 0.418 142 V N 1.749 121.737 119.914 0.124 0.000 3.627 142 V HA -0.229 3.891 4.120 0.001 0.000 0.518 142 V C 0.129 176.326 176.094 0.173 0.000 0.682 142 V CA 0.394 62.765 62.300 0.119 0.000 2.073 142 V CB -0.512 31.350 31.823 0.064 0.000 2.489 142 V HN 1.120 nan 8.190 nan 0.000 0.513 143 L N 5.904 127.181 121.223 0.089 0.000 2.272 143 L HA 0.534 4.874 4.340 0.001 0.000 0.284 143 L C 0.668 177.495 176.870 -0.072 0.000 1.045 143 L CA 0.254 55.064 54.840 -0.050 0.000 0.842 143 L CB 0.521 42.551 42.059 -0.047 0.000 1.224 143 L HN 0.564 nan 8.230 nan 0.000 0.430 144 I N 2.870 123.380 120.570 -0.101 0.000 2.162 144 I HA -0.059 4.112 4.170 0.001 0.000 0.238 144 I C 0.941 177.007 176.117 -0.084 0.000 1.076 144 I CA 0.987 62.250 61.300 -0.061 0.000 1.353 144 I CB -0.011 37.961 38.000 -0.047 0.000 1.063 144 I HN 0.667 nan 8.210 nan 0.000 0.408 145 C N -0.480 118.735 119.300 -0.142 0.000 3.321 145 C HA 0.459 4.920 4.460 0.001 0.000 0.329 145 C C -1.626 173.261 174.990 -0.172 0.000 1.394 145 C CA -0.891 58.042 59.018 -0.142 0.000 1.291 145 C CB 1.736 29.408 27.740 -0.114 0.000 1.606 145 C HN 0.217 nan 8.230 nan 0.000 0.463 146 K N 2.257 122.568 120.400 -0.148 0.000 2.371 146 K HA 0.805 5.125 4.320 0.001 0.000 0.251 146 K C -1.362 175.166 176.600 -0.119 0.000 0.934 146 K CA -0.414 55.790 56.287 -0.138 0.000 0.798 146 K CB 1.769 34.196 32.500 -0.122 0.000 1.204 146 K HN 0.562 nan 8.250 nan 0.000 0.427 147 L N 1.383 122.537 121.223 -0.115 0.000 2.319 147 L HA 0.573 4.914 4.340 0.001 0.000 0.267 147 L C 0.540 177.336 176.870 -0.123 0.000 1.011 147 L CA -1.133 53.636 54.840 -0.119 0.000 0.818 147 L CB 1.728 43.709 42.059 -0.131 0.000 1.316 147 L HN 0.548 nan 8.230 nan 0.000 0.432 148 R N 0.292 120.714 120.500 -0.129 0.000 2.544 148 R HA 0.304 4.645 4.340 0.001 0.000 0.205 148 R C 1.195 177.399 176.300 -0.160 0.000 1.324 148 R CA -0.513 55.514 56.100 -0.120 0.000 1.008 148 R CB 0.507 30.750 30.300 -0.095 0.000 2.138 148 R HN 0.546 nan 8.270 nan 0.000 0.514 149 K N -0.430 119.889 120.400 -0.135 0.000 1.975 149 K HA -0.148 4.172 4.320 0.001 0.000 0.225 149 K C 1.073 177.514 176.600 -0.266 0.000 1.050 149 K CA 1.996 58.192 56.287 -0.152 0.000 0.992 149 K CB -0.556 31.887 32.500 -0.095 0.000 0.738 149 K HN 0.618 nan 8.250 nan 0.000 0.446 150 G N 1.553 110.209 108.800 -0.241 0.000 4.928 150 G HA2 0.169 4.129 3.960 0.001 0.000 0.321 150 G HA3 0.169 4.129 3.960 0.001 0.000 0.321 150 G C -0.842 173.909 174.900 -0.249 0.000 1.455 150 G CA -0.400 44.473 45.100 -0.379 0.000 1.081 150 G HN 0.170 nan 8.290 nan 0.000 0.569 151 Q N 0.457 120.079 119.800 -0.297 0.000 2.230 151 Q HA 0.440 4.781 4.340 0.001 0.000 0.253 151 Q C -0.620 175.370 176.000 -0.017 0.000 0.919 151 Q CA -0.304 55.434 55.803 -0.109 0.000 0.908 151 Q CB 2.242 30.917 28.738 -0.105 0.000 1.245 151 Q HN 0.395 nan 8.270 nan 0.000 0.437 152 E N 1.118 121.382 120.200 0.106 0.000 2.244 152 E HA 0.608 4.958 4.350 0.001 0.000 0.266 152 E C -1.466 175.182 176.600 0.080 0.000 0.914 152 E CA -0.922 55.587 56.400 0.182 0.000 0.794 152 E CB 1.796 31.617 29.700 0.203 0.000 1.210 152 E HN 0.191 nan 8.360 nan 0.000 0.414 153 L N 2.240 123.510 121.223 0.078 0.000 2.611 153 L HA 0.323 4.664 4.340 0.001 0.000 0.263 153 L C -1.682 175.212 176.870 0.040 0.000 0.969 153 L CA -0.083 54.780 54.840 0.038 0.000 0.894 153 L CB 1.263 43.331 42.059 0.015 0.000 1.229 153 L HN 0.343 nan 8.230 nan 0.000 0.416 154 K N 5.657 126.075 120.400 0.030 0.000 2.572 154 K HA 0.703 5.023 4.320 0.001 0.000 0.244 154 K C -1.442 175.168 176.600 0.017 0.000 0.965 154 K CA -0.416 55.886 56.287 0.024 0.000 0.943 154 K CB 0.870 33.382 32.500 0.020 0.000 1.154 154 K HN 0.600 nan 8.250 nan 0.000 0.447 155 L N 1.223 122.455 121.223 0.014 0.000 2.271 155 L HA 0.677 5.017 4.340 0.001 0.000 0.265 155 L C -0.375 176.500 176.870 0.008 0.000 1.013 155 L CA -1.069 53.777 54.840 0.010 0.000 0.820 155 L CB 2.376 44.438 42.059 0.006 0.000 1.352 155 L HN 0.462 nan 8.230 nan 0.000 0.443 156 T N -0.293 114.264 114.554 0.004 0.000 3.355 156 T HA 0.344 4.695 4.350 0.001 0.000 0.324 156 T C -0.803 173.890 174.700 -0.011 0.000 0.932 156 T CA -0.513 61.589 62.100 0.003 0.000 1.032 156 T CB 0.765 69.642 68.868 0.015 0.000 1.027 156 T HN 0.517 nan 8.240 nan 0.000 0.456 157 C N 2.137 121.423 119.300 -0.024 0.000 2.399 157 C HA 0.869 5.330 4.460 0.001 0.000 0.348 157 C C 0.351 175.297 174.990 -0.074 0.000 1.183 157 C CA -0.852 58.137 59.018 -0.048 0.000 2.023 157 C CB 0.970 28.679 27.740 -0.051 0.000 2.361 157 C HN 0.705 nan 8.230 nan 0.000 0.521 158 V N 2.219 122.064 119.914 -0.114 0.000 2.325 158 V HA 0.559 4.680 4.120 0.001 0.000 0.280 158 V C 0.457 176.484 176.094 -0.111 0.000 1.016 158 V CA -0.162 62.032 62.300 -0.176 0.000 0.818 158 V CB 0.901 32.487 31.823 -0.394 0.000 1.019 158 V HN 1.103 nan 8.190 nan 0.000 0.434 159 A N 5.875 128.656 122.820 -0.065 0.000 2.409 159 A HA 0.694 5.014 4.320 0.001 0.000 0.262 159 A C 0.133 177.750 177.584 0.055 0.000 1.113 159 A CA -0.144 51.887 52.037 -0.011 0.000 0.790 159 A CB 0.381 19.373 19.000 -0.014 0.000 1.046 159 A HN 0.791 nan 8.150 nan 0.000 0.496 160 K N 1.290 121.793 120.400 0.172 0.000 2.395 160 K HA 0.407 4.727 4.320 0.001 0.000 0.245 160 K C -0.614 176.204 176.600 0.363 0.000 1.017 160 K CA -0.969 55.455 56.287 0.229 0.000 0.852 160 K CB 2.161 34.797 32.500 0.227 0.000 1.311 160 K HN 0.677 nan 8.250 nan 0.000 0.452 161 K N 0.536 121.069 120.400 0.221 0.000 2.298 161 K HA 0.329 4.650 4.320 0.001 0.000 0.280 161 K C -0.382 176.193 176.600 -0.041 0.000 1.032 161 K CA 0.007 56.379 56.287 0.142 0.000 0.958 161 K CB 0.682 33.166 32.500 -0.026 0.000 0.978 161 K HN 0.785 nan 8.250 nan 0.000 0.472 162 G N 2.890 111.367 108.800 -0.538 0.000 2.600 162 G HA2 0.536 4.497 3.960 0.001 0.000 0.293 162 G HA3 0.536 4.497 3.960 0.001 0.000 0.293 162 G C -1.403 172.900 174.900 -0.995 0.000 1.408 162 G CA -0.915 43.194 45.100 -1.653 0.000 0.782 162 G HN 0.691 nan 8.290 nan 0.000 0.482 163 I N -3.177 116.970 120.570 -0.705 0.000 2.865 163 I HA 0.719 4.889 4.170 0.001 0.000 0.302 163 I C 1.200 177.395 176.117 0.131 0.000 1.140 163 I CA -0.838 60.397 61.300 -0.108 0.000 1.021 163 I CB 2.045 39.997 38.000 -0.080 0.000 1.233 163 I HN 0.804 nan 8.210 nan 0.000 0.427 164 A N 3.321 126.255 122.820 0.190 0.000 2.054 164 A HA -0.213 4.108 4.320 0.001 0.000 0.223 164 A C 2.071 179.737 177.584 0.136 0.000 1.169 164 A CA 2.043 54.196 52.037 0.193 0.000 0.655 164 A CB -0.729 18.343 19.000 0.119 0.000 0.812 164 A HN 0.866 nan 8.150 nan 0.000 0.462 165 K N -0.929 119.515 120.400 0.073 0.000 2.062 165 K HA -0.101 4.220 4.320 0.001 0.000 0.205 165 K C 2.008 178.644 176.600 0.060 0.000 1.051 165 K CA 1.380 57.689 56.287 0.036 0.000 0.941 165 K CB -0.139 32.356 32.500 -0.009 0.000 0.719 165 K HN 0.611 nan 8.250 nan 0.000 0.440 166 E N -0.701 119.546 120.200 0.079 0.000 2.152 166 E HA -0.098 4.253 4.350 0.001 0.000 0.192 166 E C 0.064 176.872 176.600 0.347 0.000 0.983 166 E CA 0.897 57.384 56.400 0.145 0.000 0.818 166 E CB 0.188 29.929 29.700 0.068 0.000 0.758 166 E HN 0.238 nan 8.360 nan 0.000 0.467 167 H N -3.189 116.091 119.070 0.351 0.000 3.094 167 H HA 0.304 4.860 4.556 0.001 0.000 0.346 167 H C -0.214 175.267 175.328 0.255 0.000 1.238 167 H CA 0.236 56.465 56.048 0.301 0.000 1.209 167 H CB 1.352 31.297 29.762 0.306 0.000 1.911 167 H HN -0.080 nan 8.280 nan 0.000 0.540 168 A N 3.468 126.297 122.820 0.015 0.000 2.066 168 A HA -0.108 4.212 4.320 0.001 0.000 0.218 168 A C 2.006 179.729 177.584 0.232 0.000 1.157 168 A CA 1.325 53.425 52.037 0.104 0.000 0.670 168 A CB -0.522 18.453 19.000 -0.041 0.000 0.804 168 A HN 0.757 nan 8.150 nan 0.000 0.453 169 K N -1.549 119.125 120.400 0.456 0.000 2.152 169 K HA -0.184 4.137 4.320 0.001 0.000 0.206 169 K C 1.197 177.787 176.600 -0.017 0.000 1.048 169 K CA 1.287 57.595 56.287 0.035 0.000 0.933 169 K CB -0.319 31.967 32.500 -0.357 0.000 0.721 169 K HN 0.596 nan 8.250 nan 0.000 0.447 170 W N 2.634 124.001 121.300 0.113 0.000 3.377 170 W HA 0.217 4.878 4.660 0.001 0.000 0.277 170 W C 0.386 176.941 176.519 0.060 0.000 1.311 170 W CA 0.174 57.561 57.345 0.070 0.000 1.703 170 W CB -0.436 29.070 29.460 0.078 0.000 1.095 170 W HN 0.147 nan 8.180 nan 0.000 0.715 171 G N 1.784 110.721 108.800 0.228 0.000 2.372 171 G HA2 0.264 4.224 3.960 0.001 0.000 0.283 171 G HA3 0.264 4.224 3.960 0.001 0.000 0.283 171 G C -1.409 173.561 174.900 0.116 0.000 1.177 171 G CA -0.680 44.511 45.100 0.152 0.000 0.842 171 G HN -0.113 nan 8.290 nan 0.000 0.503 172 P HA 0.112 nan 4.420 nan 0.000 0.244 172 P C 1.661 179.001 177.300 0.067 0.000 1.191 172 P CA 0.584 63.734 63.100 0.083 0.000 0.829 172 P CB 0.820 32.570 31.700 0.084 0.000 1.008 173 A N 0.968 123.828 122.820 0.067 0.000 1.902 173 A HA 0.182 4.502 4.320 0.001 0.000 0.217 173 A C 1.832 179.446 177.584 0.050 0.000 1.181 173 A CA 2.613 54.686 52.037 0.059 0.000 0.623 173 A CB -1.242 17.793 19.000 0.058 0.000 0.818 173 A HN 0.333 nan 8.150 nan 0.000 0.443 174 A N -2.001 120.846 122.820 0.044 0.000 4.785 174 A HA 0.091 4.412 4.320 0.001 0.000 0.313 174 A C 0.972 178.574 177.584 0.031 0.000 1.980 174 A CA 2.024 54.082 52.037 0.035 0.000 0.726 174 A CB -1.758 17.262 19.000 0.034 0.000 1.312 174 A HN 2.409 nan 8.150 nan 0.000 0.384 175 A N -0.729 122.109 122.820 0.032 0.000 2.422 175 A HA 0.733 5.053 4.320 0.001 0.000 0.302 175 A C -0.652 176.952 177.584 0.033 0.000 1.041 175 A CA 0.178 52.231 52.037 0.028 0.000 0.708 175 A CB 1.027 20.041 19.000 0.023 0.000 1.257 175 A HN 1.243 nan 8.150 nan 0.000 0.414 176 I N 2.695 123.286 120.570 0.036 0.000 2.411 176 I HA 0.239 4.410 4.170 0.001 0.000 0.284 176 I C 0.118 176.278 176.117 0.071 0.000 1.012 176 I CA -0.297 61.032 61.300 0.048 0.000 1.119 176 I CB 1.691 39.728 38.000 0.062 0.000 1.261 176 I HN 0.723 nan 8.210 nan 0.000 0.448 177 E N 5.867 126.102 120.200 0.059 0.000 2.392 177 E HA 0.400 4.751 4.350 0.001 0.000 0.256 177 E C -1.013 175.707 176.600 0.200 0.000 1.145 177 E CA -0.163 56.289 56.400 0.087 0.000 0.929 177 E CB 1.584 31.301 29.700 0.028 0.000 0.998 177 E HN 0.462 nan 8.360 nan 0.000 0.442 178 F N 0.500 120.458 119.950 0.014 0.000 2.770 178 F HA 0.175 4.702 4.527 0.001 0.000 0.334 178 F C -1.413 174.459 175.800 0.119 0.000 1.116 178 F CA -0.286 57.758 58.000 0.073 0.000 1.152 178 F CB 1.188 40.231 39.000 0.071 0.000 1.418 178 F HN 0.475 nan 8.300 nan 0.000 0.618 179 E N 4.782 125.047 120.200 0.109 0.000 2.383 179 E HA 0.571 4.922 4.350 0.001 0.000 0.275 179 E C -2.056 174.648 176.600 0.173 0.000 0.918 179 E CA -0.879 55.592 56.400 0.118 0.000 0.764 179 E CB 2.829 32.519 29.700 -0.017 0.000 1.252 179 E HN 0.556 nan 8.360 nan 0.000 0.449 180 Y N 0.745 121.084 120.300 0.064 0.000 2.436 180 Y HA 0.427 4.977 4.550 0.001 0.000 0.327 180 Y C -1.080 174.810 175.900 -0.017 0.000 1.138 180 Y CA -1.181 56.923 58.100 0.008 0.000 1.042 180 Y CB 1.127 39.520 38.460 -0.113 0.000 1.302 180 Y HN 0.599 nan 8.280 nan 0.000 0.439 181 D N 4.235 124.728 120.400 0.155 0.000 2.872 181 D HA -0.132 4.508 4.640 0.001 0.000 0.248 181 D C -1.818 174.440 176.300 -0.071 0.000 1.104 181 D CA 0.831 54.876 54.000 0.074 0.000 0.784 181 D CB 0.059 40.920 40.800 0.101 0.000 1.036 181 D HN 0.492 nan 8.370 nan 0.000 0.426 182 P HA -0.167 nan 4.420 nan 0.000 0.216 182 P C 0.554 177.617 177.300 -0.394 0.000 1.154 182 P CA 1.406 64.274 63.100 -0.387 0.000 0.865 182 P CB -0.068 31.279 31.700 -0.588 0.000 0.789 183 W N 0.039 121.313 121.300 -0.042 0.000 2.381 183 W HA 0.320 4.980 4.660 0.001 0.000 0.329 183 W C 1.026 177.556 176.519 0.017 0.000 1.157 183 W CA -0.697 56.645 57.345 -0.006 0.000 1.240 183 W CB -0.301 29.158 29.460 -0.000 0.000 1.199 183 W HN -0.192 nan 8.180 nan 0.000 0.579 184 N N 2.332 121.186 118.700 0.257 0.000 3.254 184 N HA 0.025 4.766 4.740 0.001 0.000 0.308 184 N C 0.798 176.419 175.510 0.185 0.000 1.281 184 N CA 0.240 53.395 53.050 0.175 0.000 1.212 184 N CB -0.041 38.560 38.487 0.189 0.000 1.478 184 N HN 0.373 nan 8.380 nan 0.000 0.548 185 K N -0.136 120.382 120.400 0.197 0.000 2.097 185 K HA -0.055 4.265 4.320 0.001 0.000 0.205 185 K C 1.174 177.903 176.600 0.215 0.000 1.050 185 K CA 0.734 57.133 56.287 0.185 0.000 0.938 185 K CB 0.102 32.684 32.500 0.136 0.000 0.718 185 K HN 0.204 nan 8.250 nan 0.000 0.442 186 L N 1.547 122.850 121.223 0.133 0.000 2.456 186 L HA -0.043 4.298 4.340 0.001 0.000 0.224 186 L C 0.209 177.225 176.870 0.242 0.000 1.148 186 L CA 1.382 56.276 54.840 0.089 0.000 0.825 186 L CB -0.470 41.474 42.059 -0.192 0.000 0.937 186 L HN 0.138 nan 8.230 nan 0.000 0.450 187 K N -0.564 119.958 120.400 0.204 0.000 3.035 187 K HA -0.286 4.035 4.320 0.001 0.000 0.262 187 K C 0.605 177.324 176.600 0.198 0.000 1.024 187 K CA 0.719 57.085 56.287 0.131 0.000 0.748 187 K CB -1.745 30.736 32.500 -0.031 0.000 1.247 187 K HN 0.577 nan 8.250 nan 0.000 0.482 188 H N -0.863 118.240 119.070 0.056 0.000 2.543 188 H HA 0.031 4.587 4.556 0.001 0.000 0.269 188 H C 0.256 175.549 175.328 -0.059 0.000 1.005 188 H CA 0.372 56.451 56.048 0.052 0.000 1.146 188 H CB 0.561 30.413 29.762 0.150 0.000 1.353 188 H HN 0.173 nan 8.280 nan 0.000 0.595 189 T N -0.552 113.976 114.554 -0.043 0.000 2.821 189 T HA 0.087 4.437 4.350 0.001 0.000 0.306 189 T C -1.381 173.177 174.700 -0.237 0.000 1.313 189 T CA -0.896 61.070 62.100 -0.224 0.000 1.012 189 T CB 2.802 71.366 68.868 -0.506 0.000 1.298 189 T HN 0.035 nan 8.240 nan 0.000 0.502 190 D N 0.881 121.148 120.400 -0.221 0.000 2.421 190 D HA 0.309 4.949 4.640 0.001 0.000 0.254 190 D C -0.898 175.372 176.300 -0.050 0.000 1.238 190 D CA -0.431 53.517 54.000 -0.088 0.000 0.919 190 D CB 0.331 41.131 40.800 -0.001 0.000 1.152 190 D HN 0.388 nan 8.370 nan 0.000 0.552 191 Y N 1.102 121.421 120.300 0.032 0.000 2.683 191 Y HA 0.039 4.590 4.550 0.001 0.000 0.340 191 Y C 0.563 176.752 175.900 0.480 0.000 1.245 191 Y CA -0.182 57.978 58.100 0.099 0.000 1.485 191 Y CB 0.618 39.009 38.460 -0.115 0.000 1.328 191 Y HN 0.402 nan 8.280 nan 0.000 0.603 192 W N 6.396 128.140 121.300 0.740 0.000 2.331 192 W HA 0.409 5.070 4.660 0.001 0.000 0.306 192 W C -1.257 175.595 176.519 0.556 0.000 1.162 192 W CA -0.836 56.811 57.345 0.504 0.000 1.232 192 W CB 0.262 29.965 29.460 0.405 0.000 1.235 192 W HN 0.453 nan 8.180 nan 0.000 0.479 193 Y N 2.050 122.299 120.300 -0.085 0.000 2.665 193 Y HA 0.568 5.119 4.550 0.001 0.000 0.336 193 Y C 0.288 175.874 175.900 -0.523 0.000 1.085 193 Y CA -1.264 56.761 58.100 -0.126 0.000 1.096 193 Y CB 1.531 40.010 38.460 0.032 0.000 1.301 193 Y HN 0.480 nan 8.280 nan 0.000 0.493 194 E N -0.776 119.412 120.200 -0.019 0.000 2.474 194 E HA 0.141 4.491 4.350 0.001 0.000 0.215 194 E C 0.259 176.918 176.600 0.098 0.000 0.867 194 E CA 0.423 56.765 56.400 -0.098 0.000 1.135 194 E CB 0.852 30.553 29.700 0.002 0.000 1.147 194 E HN 0.903 nan 8.360 nan 0.000 0.534 195 Q N -0.938 119.008 119.800 0.244 0.000 2.039 195 Q HA 0.052 4.393 4.340 0.001 0.000 0.153 195 Q C -0.999 175.023 176.000 0.037 0.000 0.617 195 Q CA -0.045 55.855 55.803 0.160 0.000 0.885 195 Q CB 1.046 29.824 28.738 0.067 0.000 1.090 195 Q HN -0.122 nan 8.270 nan 0.000 0.300 196 D N 0.215 120.621 120.400 0.011 0.000 2.505 196 D HA 0.173 4.814 4.640 0.001 0.000 0.250 196 D C 0.295 176.593 176.300 -0.003 0.000 1.164 196 D CA 0.045 53.999 54.000 -0.077 0.000 0.870 196 D CB 1.630 42.409 40.800 -0.035 0.000 1.160 196 D HN 0.252 nan 8.370 nan 0.000 0.549 197 S N 2.027 117.696 115.700 -0.052 0.000 2.500 197 S HA -0.108 4.362 4.470 0.001 0.000 0.239 197 S C 1.646 176.340 174.600 0.157 0.000 0.989 197 S CA 0.787 59.117 58.200 0.216 0.000 0.951 197 S CB 0.095 63.445 63.200 0.249 0.000 0.759 197 S HN 0.395 nan 8.310 nan 0.000 0.523 198 A N 1.656 124.499 122.820 0.038 0.000 2.030 198 A HA 0.255 4.575 4.320 0.001 0.000 0.215 198 A C 2.141 179.748 177.584 0.039 0.000 1.164 198 A CA 0.445 52.498 52.037 0.027 0.000 0.697 198 A CB -0.108 18.905 19.000 0.022 0.000 0.827 198 A HN 0.514 nan 8.150 nan 0.000 0.457 199 K N -0.446 119.973 120.400 0.032 0.000 2.323 199 K HA 0.066 4.386 4.320 0.001 0.000 0.197 199 K C 1.407 178.013 176.600 0.010 0.000 1.043 199 K CA 0.873 57.172 56.287 0.020 0.000 0.997 199 K CB 0.197 32.705 32.500 0.012 0.000 0.807 199 K HN 0.519 nan 8.250 nan 0.000 0.497 200 E N -0.238 119.969 120.200 0.012 0.000 2.140 200 E HA -0.030 4.321 4.350 0.001 0.000 0.191 200 E C -0.271 176.240 176.600 -0.148 0.000 0.973 200 E CA 0.345 56.703 56.400 -0.070 0.000 0.829 200 E CB 0.190 29.847 29.700 -0.072 0.000 0.781 200 E HN 0.144 nan 8.360 nan 0.000 0.466 201 W N 2.174 123.438 121.300 -0.061 0.000 2.316 201 W HA 0.244 4.905 4.660 0.001 0.000 0.311 201 W C -1.875 174.559 176.519 -0.142 0.000 1.217 201 W CA -2.072 55.196 57.345 -0.128 0.000 1.199 201 W CB 0.369 29.618 29.460 -0.352 0.000 1.202 201 W HN -0.042 nan 8.180 nan 0.000 0.528 202 P HA -0.060 nan 4.420 nan 0.000 0.273 202 P C -1.126 176.162 177.300 -0.022 0.000 1.258 202 P CA -0.174 62.955 63.100 0.049 0.000 0.802 202 P CB 0.449 32.181 31.700 0.055 0.000 1.040 203 Q N 0.024 119.779 119.800 -0.074 0.000 2.309 203 Q HA 0.378 4.718 4.340 0.001 0.000 0.270 203 Q C -0.757 175.134 176.000 -0.183 0.000 1.023 203 Q CA -0.567 55.126 55.803 -0.184 0.000 0.758 203 Q CB 0.844 29.488 28.738 -0.158 0.000 1.247 203 Q HN 0.523 nan 8.270 nan 0.000 0.455 204 S N 2.482 118.031 115.700 -0.251 0.000 2.572 204 S HA 0.077 4.547 4.470 0.001 0.000 0.279 204 S C 0.969 175.448 174.600 -0.203 0.000 1.341 204 S CA -0.382 57.691 58.200 -0.211 0.000 1.043 204 S CB 1.473 64.521 63.200 -0.253 0.000 0.887 204 S HN 0.863 nan 8.310 nan 0.000 0.516 205 K N 2.094 122.422 120.400 -0.121 0.000 2.074 205 K HA -0.227 4.093 4.320 0.001 0.000 0.209 205 K C 1.369 177.939 176.600 -0.050 0.000 1.048 205 K CA 1.861 58.120 56.287 -0.046 0.000 0.926 205 K CB -0.390 32.107 32.500 -0.005 0.000 0.713 205 K HN 0.691 nan 8.250 nan 0.000 0.444 206 N N 0.642 119.210 118.700 -0.219 0.000 2.503 206 N HA -0.177 4.563 4.740 0.001 0.000 0.189 206 N C 1.600 176.929 175.510 -0.303 0.000 1.048 206 N CA 1.017 53.819 53.050 -0.414 0.000 0.905 206 N CB -0.585 37.343 38.487 -0.932 0.000 0.951 206 N HN 0.325 nan 8.380 nan 0.000 0.446 207 C N 0.648 119.767 119.300 -0.301 0.000 2.446 207 C HA -0.054 4.406 4.460 0.001 0.000 0.277 207 C C 2.591 177.692 174.990 0.183 0.000 1.275 207 C CA 0.107 58.946 59.018 -0.298 0.000 1.727 207 C CB -0.863 26.382 27.740 -0.824 0.000 2.010 207 C HN 0.526 nan 8.230 nan 0.000 0.486 208 E N -0.473 119.813 120.200 0.144 0.000 2.233 208 E HA -0.242 4.108 4.350 0.001 0.000 0.199 208 E C 0.618 177.262 176.600 0.073 0.000 1.004 208 E CA 1.406 57.881 56.400 0.124 0.000 0.819 208 E CB -0.096 29.636 29.700 0.054 0.000 0.738 208 E HN 0.803 nan 8.360 nan 0.000 0.478 209 Y N 0.168 120.533 120.300 0.108 0.000 2.537 209 Y HA 0.333 4.884 4.550 0.001 0.000 0.303 209 Y C 0.039 176.065 175.900 0.210 0.000 1.176 209 Y CA 0.211 58.412 58.100 0.168 0.000 1.273 209 Y CB 0.420 39.040 38.460 0.267 0.000 1.110 209 Y HN -0.040 nan 8.280 nan 0.000 0.518 210 E N -0.595 119.804 120.200 0.332 0.000 2.390 210 E HA 0.181 4.531 4.350 0.001 0.000 0.280 210 E C -1.564 175.191 176.600 0.260 0.000 0.992 210 E CA -0.769 55.823 56.400 0.320 0.000 0.790 210 E CB 1.407 31.349 29.700 0.403 0.000 1.248 210 E HN -0.033 nan 8.360 nan 0.000 0.447 211 D N 2.781 123.231 120.400 0.083 0.000 2.302 211 D HA 0.231 4.872 4.640 0.001 0.000 0.248 211 D C -2.104 173.966 176.300 -0.382 0.000 1.094 211 D CA -1.205 52.738 54.000 -0.096 0.000 0.897 211 D CB 1.305 42.056 40.800 -0.081 0.000 1.200 211 D HN 0.189 nan 8.370 nan 0.000 0.429 212 P HA -0.004 nan 4.420 nan 0.000 0.278 212 P C -1.749 175.201 177.300 -0.582 0.000 1.268 212 P CA -0.345 62.109 63.100 -1.076 0.000 0.813 212 P CB 0.030 31.253 31.700 -0.795 0.000 1.180 213 P HA 0.001 nan 4.420 nan 0.000 0.257 213 P C -0.746 176.476 177.300 -0.130 0.000 1.241 213 P CA 0.521 63.504 63.100 -0.195 0.000 0.816 213 P CB -0.020 31.620 31.700 -0.100 0.000 1.150 214 N N 1.690 120.299 118.700 -0.151 0.000 2.482 214 N HA -0.125 4.615 4.740 0.001 0.000 0.288 214 N C 0.734 176.206 175.510 -0.064 0.000 1.319 214 N CA 0.924 53.913 53.050 -0.100 0.000 0.671 214 N CB -0.809 37.627 38.487 -0.084 0.000 0.911 214 N HN 0.342 nan 8.380 nan 0.000 0.531 215 E N 0.943 121.107 120.200 -0.059 0.000 2.664 215 E HA -0.311 4.039 4.350 0.001 0.000 0.227 215 E C 1.659 178.249 176.600 -0.016 0.000 0.865 215 E CA 2.265 58.644 56.400 -0.035 0.000 1.109 215 E CB -0.729 28.952 29.700 -0.032 0.000 1.171 215 E HN 0.703 nan 8.360 nan 0.000 0.511 216 G N 1.393 110.185 108.800 -0.014 0.000 2.687 216 G HA2 -0.152 3.809 3.960 0.001 0.000 0.209 216 G HA3 -0.152 3.809 3.960 0.001 0.000 0.209 216 G C -0.139 174.763 174.900 0.004 0.000 1.146 216 G CA 0.286 45.385 45.100 -0.002 0.000 0.787 216 G HN 0.154 nan 8.290 nan 0.000 0.532 217 D N 1.116 121.514 120.400 -0.003 0.000 2.424 217 D HA 0.275 4.916 4.640 0.001 0.000 0.244 217 D C -1.461 174.857 176.300 0.029 0.000 1.134 217 D CA -0.960 53.038 54.000 -0.002 0.000 0.881 217 D CB 1.145 41.931 40.800 -0.022 0.000 1.191 217 D HN 0.069 nan 8.370 nan 0.000 0.445 218 P HA 0.046 nan 4.420 nan 0.000 0.278 218 P C -0.296 177.082 177.300 0.130 0.000 1.270 218 P CA -0.417 62.733 63.100 0.083 0.000 0.800 218 P CB 0.336 32.071 31.700 0.058 0.000 1.142 219 F N 0.845 120.822 119.950 0.045 0.000 2.424 219 F HA 0.165 4.693 4.527 0.001 0.000 0.356 219 F C 0.339 176.140 175.800 0.001 0.000 1.110 219 F CA -1.158 56.874 58.000 0.053 0.000 1.161 219 F CB -0.083 38.983 39.000 0.109 0.000 1.115 219 F HN 0.094 nan 8.300 nan 0.000 0.507 220 D N 6.311 126.298 120.400 -0.687 0.000 2.441 220 D HA -0.062 4.579 4.640 0.001 0.000 0.243 220 D C 0.602 176.202 176.300 -1.167 0.000 1.257 220 D CA 0.116 53.663 54.000 -0.754 0.000 1.027 220 D CB -0.069 40.488 40.800 -0.405 0.000 1.084 220 D HN 0.623 nan 8.370 nan 0.000 0.514 221 Y N 1.579 121.357 120.300 -0.870 0.000 2.546 221 Y HA 0.211 4.761 4.550 0.001 0.000 0.287 221 Y C 1.556 177.311 175.900 -0.241 0.000 1.158 221 Y CA 0.225 57.958 58.100 -0.612 0.000 1.307 221 Y CB -0.020 38.314 38.460 -0.210 0.000 1.036 221 Y HN 0.073 nan 8.280 nan 0.000 0.532 222 K N 0.688 120.976 120.400 -0.185 0.000 2.348 222 K HA 0.392 4.713 4.320 0.001 0.000 0.194 222 K C 0.862 177.426 176.600 -0.059 0.000 1.052 222 K CA 0.351 56.618 56.287 -0.034 0.000 1.004 222 K CB 0.247 32.714 32.500 -0.055 0.000 0.873 222 K HN 0.249 nan 8.250 nan 0.000 0.523 223 A N 1.978 124.720 122.820 -0.131 0.000 2.498 223 A HA 0.034 4.355 4.320 0.001 0.000 0.239 223 A C -0.063 177.502 177.584 -0.031 0.000 1.068 223 A CA 0.411 52.395 52.037 -0.088 0.000 0.766 223 A CB 0.279 19.208 19.000 -0.119 0.000 1.003 223 A HN 0.197 nan 8.150 nan 0.000 0.497 224 Q N -0.150 119.639 119.800 -0.019 0.000 2.814 224 Q HA 0.641 4.982 4.340 0.001 0.000 0.283 224 Q C -0.335 175.635 176.000 -0.050 0.000 1.071 224 Q CA -0.896 54.911 55.803 0.007 0.000 0.849 224 Q CB 1.925 30.685 28.738 0.036 0.000 1.437 224 Q HN 0.901 nan 8.270 nan 0.000 0.492 225 A N 1.555 124.335 122.820 -0.066 0.000 2.350 225 A HA 0.275 4.596 4.320 0.001 0.000 0.293 225 A C -0.828 176.619 177.584 -0.229 0.000 1.231 225 A CA -0.083 51.826 52.037 -0.213 0.000 0.883 225 A CB -0.074 18.680 19.000 -0.409 0.000 1.133 225 A HN 0.465 nan 8.150 nan 0.000 0.533 226 D N 1.112 121.333 120.400 -0.299 0.000 2.374 226 D HA 0.631 5.271 4.640 0.001 0.000 0.239 226 D C -0.449 175.530 176.300 -0.534 0.000 0.991 226 D CA 0.474 54.319 54.000 -0.257 0.000 0.960 226 D CB 1.648 42.381 40.800 -0.111 0.000 1.284 226 D HN 0.595 nan 8.370 nan 0.000 0.512 227 T N 0.495 114.802 114.554 -0.411 0.000 0.559 227 T HA -0.175 4.176 4.350 0.001 0.000 0.772 227 T C -0.945 173.230 174.700 -0.876 0.000 0.992 227 T CA 0.290 62.115 62.100 -0.458 0.000 4.066 227 T CB -1.105 67.569 68.868 -0.324 0.000 2.296 227 T HN 0.251 nan 8.240 nan 0.000 0.396 228 F N 2.088 121.818 119.950 -0.366 0.000 2.569 228 F HA 0.551 5.079 4.527 0.001 0.000 0.312 228 F C -0.298 175.206 175.800 -0.494 0.000 1.109 228 F CA -1.240 56.549 58.000 -0.352 0.000 0.919 228 F CB 1.434 40.191 39.000 -0.405 0.000 1.211 228 F HN 0.483 nan 8.300 nan 0.000 0.446 229 Y N 3.443 123.666 120.300 -0.128 0.000 2.700 229 Y HA 0.561 5.111 4.550 0.001 0.000 0.333 229 Y C 0.098 175.846 175.900 -0.254 0.000 1.036 229 Y CA -0.912 57.072 58.100 -0.194 0.000 1.287 229 Y CB 0.193 38.535 38.460 -0.198 0.000 1.132 229 Y HN 0.462 nan 8.280 nan 0.000 0.510 230 M N 1.733 121.148 119.600 -0.309 0.000 2.679 230 M HA 0.459 4.940 4.480 0.001 0.000 0.287 230 M C -0.458 175.551 176.300 -0.484 0.000 1.202 230 M CA -0.810 54.255 55.300 -0.392 0.000 0.911 230 M CB 1.657 33.935 32.600 -0.535 0.000 1.556 230 M HN 0.532 nan 8.290 nan 0.000 0.511 231 N N -0.471 118.027 118.700 -0.336 0.000 2.600 231 N HA 0.383 5.123 4.740 0.001 0.000 0.272 231 N C -2.319 173.143 175.510 -0.080 0.000 1.095 231 N CA -0.459 52.466 53.050 -0.209 0.000 0.993 231 N CB 1.513 39.945 38.487 -0.092 0.000 1.603 231 N HN 0.383 nan 8.380 nan 0.000 0.526 232 V N 2.476 122.388 119.914 -0.002 0.000 2.370 232 V HA 0.420 4.540 4.120 0.001 0.000 0.279 232 V C 0.462 176.592 176.094 0.061 0.000 1.029 232 V CA -0.627 61.709 62.300 0.060 0.000 0.870 232 V CB 1.170 33.072 31.823 0.132 0.000 0.984 232 V HN 0.654 nan 8.190 nan 0.000 0.451 233 E N 1.934 122.163 120.200 0.047 0.000 2.318 233 E HA 0.515 4.866 4.350 0.001 0.000 0.265 233 E C -0.531 176.099 176.600 0.050 0.000 1.069 233 E CA -0.123 56.303 56.400 0.043 0.000 0.893 233 E CB 1.693 31.414 29.700 0.034 0.000 1.076 233 E HN 0.658 nan 8.360 nan 0.000 0.414 234 S N 1.586 117.314 115.700 0.047 0.000 2.677 234 S HA 0.160 4.631 4.470 0.001 0.000 0.283 234 S C 0.675 175.300 174.600 0.042 0.000 1.159 234 S CA -0.752 57.477 58.200 0.049 0.000 1.001 234 S CB 1.393 64.624 63.200 0.052 0.000 1.032 234 S HN 0.314 nan 8.310 nan 0.000 0.487 235 V N 4.485 124.425 119.914 0.042 0.000 2.380 235 V HA 0.026 4.147 4.120 0.001 0.000 0.251 235 V C 2.186 178.301 176.094 0.035 0.000 1.063 235 V CA 2.492 64.814 62.300 0.036 0.000 1.055 235 V CB -1.071 30.774 31.823 0.038 0.000 0.657 235 V HN 1.373 nan 8.190 nan 0.000 0.455 236 G N -1.056 107.768 108.800 0.040 0.000 2.255 236 G HA2 -0.261 3.699 3.960 0.001 0.000 0.196 236 G HA3 -0.261 3.699 3.960 0.001 0.000 0.196 236 G C 1.021 175.946 174.900 0.042 0.000 0.998 236 G CA 0.810 45.933 45.100 0.038 0.000 0.656 236 G HN 0.690 nan 8.290 nan 0.000 0.490 237 S N -0.428 115.301 115.700 0.047 0.000 2.465 237 S HA 0.284 4.754 4.470 0.001 0.000 0.241 237 S C 0.916 175.548 174.600 0.054 0.000 1.000 237 S CA 1.108 59.341 58.200 0.054 0.000 0.964 237 S CB 0.290 63.527 63.200 0.062 0.000 0.763 237 S HN 0.640 nan 8.310 nan 0.000 0.512 238 I N 1.582 122.182 120.570 0.050 0.000 2.619 238 I HA 0.399 4.570 4.170 0.001 0.000 0.292 238 I C -2.954 173.188 176.117 0.042 0.000 1.100 238 I CA -2.859 58.469 61.300 0.046 0.000 1.043 238 I CB 2.685 40.715 38.000 0.049 0.000 1.239 238 I HN -0.120 nan 8.210 nan 0.000 0.420 239 P HA 0.069 nan 4.420 nan 0.000 0.271 239 P C 0.990 178.314 177.300 0.040 0.000 1.216 239 P CA -0.327 62.793 63.100 0.034 0.000 0.776 239 P CB 0.716 32.431 31.700 0.026 0.000 0.881 240 V N 2.740 122.682 119.914 0.046 0.000 2.278 240 V HA -0.347 3.773 4.120 0.001 0.000 0.251 240 V C 2.064 178.193 176.094 0.059 0.000 1.062 240 V CA 2.483 64.820 62.300 0.061 0.000 1.038 240 V CB -1.484 30.382 31.823 0.072 0.000 0.646 240 V HN 0.657 nan 8.190 nan 0.000 0.447 241 D N -0.233 120.191 120.400 0.040 0.000 2.149 241 D HA -0.297 4.343 4.640 0.001 0.000 0.194 241 D C 1.974 178.282 176.300 0.013 0.000 1.001 241 D CA 1.751 55.762 54.000 0.018 0.000 0.849 241 D CB -0.412 40.391 40.800 0.004 0.000 0.939 241 D HN 0.439 nan 8.370 nan 0.000 0.449 242 Q N 0.625 120.437 119.800 0.021 0.000 2.050 242 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 242 Q C 2.846 178.863 176.000 0.029 0.000 0.980 242 Q CA 0.582 56.397 55.803 0.019 0.000 0.840 242 Q CB -0.765 27.987 28.738 0.022 0.000 0.898 242 Q HN 0.329 nan 8.270 nan 0.000 0.424 243 V N 0.519 120.460 119.914 0.045 0.000 2.317 243 V HA -0.258 3.862 4.120 0.001 0.000 0.251 243 V C 2.492 178.622 176.094 0.059 0.000 1.065 243 V CA 1.712 64.046 62.300 0.057 0.000 1.049 243 V CB -0.782 31.085 31.823 0.073 0.000 0.651 243 V HN 0.109 nan 8.190 nan 0.000 0.450 244 V N -0.601 119.350 119.914 0.062 0.000 2.307 244 V HA -0.197 3.924 4.120 0.001 0.000 0.245 244 V C 2.303 178.399 176.094 0.004 0.000 1.045 244 V CA 1.855 64.184 62.300 0.048 0.000 1.024 244 V CB -0.344 31.481 31.823 0.004 0.000 0.651 244 V HN 0.399 nan 8.190 nan 0.000 0.449 245 V N 0.205 120.114 119.914 -0.008 0.000 2.221 245 V HA -0.215 3.905 4.120 0.001 0.000 0.242 245 V C 2.539 178.632 176.094 -0.003 0.000 1.041 245 V CA 2.042 64.332 62.300 -0.017 0.000 0.995 245 V CB -0.879 30.933 31.823 -0.018 0.000 0.635 245 V HN 0.426 nan 8.190 nan 0.000 0.448 246 R N 0.512 121.015 120.500 0.006 0.000 2.154 246 R HA -0.178 4.162 4.340 0.001 0.000 0.248 246 R C 2.335 178.644 176.300 0.015 0.000 1.155 246 R CA 1.531 57.637 56.100 0.010 0.000 0.979 246 R CB -1.014 29.296 30.300 0.015 0.000 0.869 246 R HN 0.635 nan 8.270 nan 0.000 0.452 247 G N 1.825 110.639 108.800 0.023 0.000 2.524 247 G HA2 -0.238 3.723 3.960 0.001 0.000 0.215 247 G HA3 -0.238 3.723 3.960 0.001 0.000 0.215 247 G C 1.474 176.384 174.900 0.017 0.000 1.239 247 G CA 0.774 45.891 45.100 0.029 0.000 0.798 247 G HN 0.171 nan 8.290 nan 0.000 0.557 248 I N 0.830 121.406 120.570 0.010 0.000 2.185 248 I HA -0.230 3.940 4.170 0.001 0.000 0.246 248 I C 2.472 178.587 176.117 -0.003 0.000 1.088 248 I CA 1.496 62.795 61.300 -0.001 0.000 1.347 248 I CB -0.255 37.735 38.000 -0.016 0.000 1.041 248 I HN 0.162 nan 8.210 nan 0.000 0.415 249 D N 0.753 121.152 120.400 -0.003 0.000 2.081 249 D HA -0.158 4.482 4.640 0.001 0.000 0.194 249 D C 2.098 178.398 176.300 -0.000 0.000 0.986 249 D CA 2.248 56.246 54.000 -0.003 0.000 0.837 249 D CB -0.194 40.603 40.800 -0.004 0.000 0.985 249 D HN 0.221 nan 8.370 nan 0.000 0.448 250 T N 1.832 116.388 114.554 0.004 0.000 2.592 250 T HA -0.255 4.096 4.350 0.001 0.000 0.267 250 T C 1.967 176.670 174.700 0.005 0.000 1.060 250 T CA 1.850 63.954 62.100 0.007 0.000 1.167 250 T CB -0.756 68.119 68.868 0.012 0.000 0.863 250 T HN 0.133 nan 8.240 nan 0.000 0.431 251 L N 1.184 122.410 121.223 0.005 0.000 2.021 251 L HA -0.186 4.154 4.340 0.001 0.000 0.215 251 L C 2.557 179.427 176.870 -0.000 0.000 1.074 251 L CA 2.076 56.917 54.840 0.002 0.000 0.760 251 L CB -0.933 41.127 42.059 0.002 0.000 0.889 251 L HN 0.326 nan 8.230 nan 0.000 0.433 252 Q N -0.849 118.950 119.800 -0.001 0.000 2.124 252 Q HA -0.259 4.081 4.340 0.001 0.000 0.202 252 Q C 2.245 178.244 176.000 -0.002 0.000 0.977 252 Q CA 1.933 57.734 55.803 -0.003 0.000 0.850 252 Q CB -0.000 28.735 28.738 -0.005 0.000 0.901 252 Q HN 0.574 nan 8.270 nan 0.000 0.429 253 K N -0.018 120.382 120.400 -0.000 0.000 2.031 253 K HA -0.089 4.232 4.320 0.001 0.000 0.205 253 K C 2.106 178.707 176.600 0.001 0.000 1.049 253 K CA 1.137 57.424 56.287 0.001 0.000 0.939 253 K CB 0.089 32.590 32.500 0.003 0.000 0.717 253 K HN 0.084 nan 8.250 nan 0.000 0.438 254 K N 0.554 120.955 120.400 0.001 0.000 2.034 254 K HA -0.191 4.130 4.320 0.001 0.000 0.214 254 K C 2.063 178.662 176.600 -0.001 0.000 1.051 254 K CA 1.843 58.130 56.287 -0.000 0.000 0.931 254 K CB -0.425 32.074 32.500 -0.001 0.000 0.715 254 K HN -0.029 nan 8.250 nan 0.000 0.446 255 V N 1.442 121.355 119.914 -0.002 0.000 2.255 255 V HA -0.297 3.823 4.120 0.001 0.000 0.247 255 V C 2.473 178.566 176.094 -0.001 0.000 1.051 255 V CA 2.116 64.415 62.300 -0.002 0.000 1.018 255 V CB -0.936 30.885 31.823 -0.002 0.000 0.641 255 V HN 0.401 nan 8.190 nan 0.000 0.445 256 A N 1.007 123.827 122.820 -0.001 0.000 1.940 256 A HA -0.248 4.073 4.320 0.001 0.000 0.219 256 A C 2.516 180.100 177.584 0.000 0.000 1.176 256 A CA 2.492 54.529 52.037 -0.000 0.000 0.631 256 A CB -0.881 18.119 19.000 -0.000 0.000 0.814 256 A HN 0.742 nan 8.150 nan 0.000 0.446 257 S N -0.679 115.022 115.700 0.000 0.000 2.442 257 S HA -0.091 4.380 4.470 0.001 0.000 0.236 257 S C 1.512 176.111 174.600 -0.001 0.000 1.007 257 S CA 1.446 59.647 58.200 0.001 0.000 0.965 257 S CB -0.482 62.718 63.200 0.001 0.000 0.773 257 S HN 0.298 nan 8.310 nan 0.000 0.504 258 I N 0.639 121.208 120.570 -0.001 0.000 2.480 258 I HA 0.148 4.319 4.170 0.001 0.000 0.251 258 I C 2.118 178.235 176.117 -0.001 0.000 1.124 258 I CA 0.279 61.578 61.300 -0.002 0.000 1.444 258 I CB -0.662 37.336 38.000 -0.002 0.000 1.098 258 I HN 0.258 nan 8.210 nan 0.000 0.428 259 L N 0.293 121.516 121.223 -0.000 0.000 2.027 259 L HA -0.128 4.212 4.340 0.001 0.000 0.206 259 L C 2.261 179.131 176.870 0.000 0.000 1.074 259 L CA 1.726 56.566 54.840 -0.000 0.000 0.745 259 L CB -1.053 41.006 42.059 0.000 0.000 0.898 259 L HN 0.246 nan 8.230 nan 0.000 0.433 260 L N -0.272 120.952 121.223 0.001 0.000 2.187 260 L HA -0.074 4.266 4.340 0.001 0.000 0.213 260 L C 2.348 179.219 176.870 0.001 0.000 1.100 260 L CA 1.918 56.759 54.840 0.002 0.000 0.765 260 L CB -1.071 40.989 42.059 0.002 0.000 0.904 260 L HN 0.248 nan 8.230 nan 0.000 0.437 261 A N 0.063 122.883 122.820 0.000 0.000 1.835 261 A HA -0.169 4.152 4.320 0.001 0.000 0.215 261 A C 2.197 179.781 177.584 0.000 0.000 1.199 261 A CA 2.016 54.053 52.037 -0.000 0.000 0.615 261 A CB -1.052 17.948 19.000 -0.001 0.000 0.838 261 A HN 0.477 nan 8.150 nan 0.000 0.444 262 L N -0.496 120.727 121.223 0.000 0.000 2.010 262 L HA -0.294 4.046 4.340 0.001 0.000 0.219 262 L C 2.797 179.668 176.870 0.001 0.000 1.077 262 L CA 2.087 56.927 54.840 0.000 0.000 0.773 262 L CB -1.561 40.498 42.059 0.000 0.000 0.892 262 L HN 0.413 nan 8.230 nan 0.000 0.436 263 T N -0.223 114.331 114.554 0.001 0.000 2.570 263 T HA -0.313 4.037 4.350 0.001 0.000 0.266 263 T C 1.636 176.337 174.700 0.002 0.000 1.071 263 T CA 2.049 64.150 62.100 0.001 0.000 1.172 263 T CB -0.514 68.355 68.868 0.002 0.000 0.864 263 T HN 0.510 nan 8.240 nan 0.000 0.421 264 Q N 0.234 120.035 119.800 0.002 0.000 2.561 264 Q HA 0.149 4.490 4.340 0.001 0.000 0.217 264 Q C 1.838 177.839 176.000 0.002 0.000 0.980 264 Q CA 0.639 56.443 55.803 0.002 0.000 0.927 264 Q CB -0.370 28.369 28.738 0.003 0.000 0.980 264 Q HN 0.508 nan 8.270 nan 0.000 0.525 265 M N -0.168 119.433 119.600 0.001 0.000 2.421 265 M HA 0.044 4.525 4.480 0.001 0.000 0.258 265 M C 0.157 176.457 176.300 0.001 0.000 1.122 265 M CA 0.383 55.684 55.300 0.001 0.000 1.078 265 M CB 0.869 33.469 32.600 0.000 0.000 1.380 265 M HN -0.027 nan 8.290 nan 0.000 0.499 266 D N 0.466 120.866 120.400 0.001 0.000 2.340 266 D HA -0.026 4.615 4.640 0.001 0.000 0.220 266 D C 1.498 177.799 176.300 0.001 0.000 1.039 266 D CA 0.386 54.387 54.000 0.001 0.000 0.866 266 D CB 0.275 41.076 40.800 0.001 0.000 0.913 266 D HN 0.402 nan 8.370 nan 0.000 0.523 267 Q N 0.282 120.083 119.800 0.002 0.000 2.137 267 Q HA 0.021 4.361 4.340 0.001 0.000 0.198 267 Q C 0.515 176.516 176.000 0.002 0.000 0.960 267 Q CA 0.927 56.731 55.803 0.002 0.000 0.847 267 Q CB 0.543 29.283 28.738 0.002 0.000 0.915 267 Q HN 0.375 nan 8.270 nan 0.000 0.448 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.641 4.640 0.001 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683