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 1weh_1_B DATA FIRST_RESID 2 DATA SEQUENCE RLLAVFVSSR LSPEDPLYAR WVRYGEVLAE EGFGLACGGY QGGXEALARG DATA SEQUENCE VKAKGGLVVG VTAPAFFPER RGPNPFVDLE LPAATLPQRI GRLLDLGAGY DATA SEQUENCE LALPGGVGTL AELVLAWNLL YLRRGVGRPL AVDPYWLGLL KAHGEIAPED DATA SEQUENCE VGLLRVVADE EDLRRFLRSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.338 176.300 0.063 0.000 0.893 2 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 2 R CB 0.000 30.177 30.300 -0.205 0.000 0.687 3 L N 1.741 123.060 121.223 0.160 0.000 2.354 3 L HA 0.617 4.958 4.340 0.001 0.000 0.269 3 L C -1.040 175.934 176.870 0.172 0.000 1.005 3 L CA -1.192 53.761 54.840 0.188 0.000 0.819 3 L CB 1.859 43.977 42.059 0.098 0.000 1.311 3 L HN 0.373 nan 8.230 nan 0.000 0.423 4 L N 2.285 123.559 121.223 0.085 0.000 2.287 4 L HA 0.712 5.053 4.340 0.001 0.000 0.287 4 L C -0.051 176.793 176.870 -0.042 0.000 1.022 4 L CA -0.060 54.740 54.840 -0.067 0.000 0.814 4 L CB 1.336 43.280 42.059 -0.191 0.000 1.217 4 L HN 0.673 nan 8.230 nan 0.000 0.420 5 A N 5.423 128.229 122.820 -0.024 0.000 2.289 5 A HA 0.690 5.011 4.320 0.001 0.000 0.298 5 A C -0.802 176.580 177.584 -0.337 0.000 1.208 5 A CA -0.445 51.566 52.037 -0.042 0.000 0.845 5 A CB 0.559 19.667 19.000 0.180 0.000 1.125 5 A HN 0.562 nan 8.150 nan 0.000 0.517 6 V N 2.779 122.494 119.914 -0.332 0.000 2.555 6 V HA 0.497 4.618 4.120 0.001 0.000 0.302 6 V C -0.731 175.171 176.094 -0.321 0.000 1.038 6 V CA -0.345 61.691 62.300 -0.440 0.000 0.887 6 V CB 1.346 33.025 31.823 -0.241 0.000 0.991 6 V HN 0.741 nan 8.190 nan 0.000 0.434 7 F N 3.583 123.497 119.950 -0.059 0.000 2.458 7 F HA 0.843 5.371 4.527 0.001 0.000 0.336 7 F C 0.010 175.775 175.800 -0.058 0.000 1.114 7 F CA -1.045 56.924 58.000 -0.052 0.000 0.987 7 F CB 2.023 40.980 39.000 -0.071 0.000 1.130 7 F HN 0.366 nan 8.300 nan 0.000 0.458 8 V N 1.538 121.533 119.914 0.134 0.000 3.264 8 V HA 0.354 4.474 4.120 0.001 0.000 0.294 8 V C -0.687 175.458 176.094 0.084 0.000 1.429 8 V CA -0.783 61.538 62.300 0.036 0.000 1.053 8 V CB 2.297 34.033 31.823 -0.145 0.000 1.128 8 V HN 0.791 nan 8.190 nan 0.000 0.452 9 S N 1.967 117.716 115.700 0.082 0.000 2.593 9 S HA 0.052 4.523 4.470 0.001 0.000 0.300 9 S C 1.331 175.992 174.600 0.102 0.000 1.267 9 S CA 0.638 58.897 58.200 0.098 0.000 1.065 9 S CB 0.741 63.995 63.200 0.090 0.000 0.807 9 S HN 1.739 nan 8.310 nan 0.000 0.499 10 S N 4.293 120.046 115.700 0.089 0.000 2.517 10 S HA 0.066 4.536 4.470 0.001 0.000 0.214 10 S C 1.424 176.066 174.600 0.070 0.000 0.991 10 S CA 0.021 58.263 58.200 0.071 0.000 0.906 10 S CB -0.132 63.081 63.200 0.022 0.000 0.789 10 S HN 0.911 nan 8.310 nan 0.000 0.513 11 R N 0.230 120.776 120.500 0.077 0.000 2.362 11 R HA 0.384 4.725 4.340 0.001 0.000 0.227 11 R C 0.213 176.561 176.300 0.080 0.000 0.905 11 R CA -0.570 55.570 56.100 0.067 0.000 1.067 11 R CB -0.544 29.791 30.300 0.057 0.000 1.078 11 R HN 0.309 nan 8.270 nan 0.000 0.516 12 L N 2.668 123.960 121.223 0.114 0.000 2.601 12 L HA -0.003 4.337 4.340 0.001 0.000 0.277 12 L C -0.022 176.935 176.870 0.146 0.000 1.219 12 L CA 0.606 55.530 54.840 0.140 0.000 0.915 12 L CB 1.032 43.218 42.059 0.211 0.000 1.160 12 L HN 0.214 nan 8.230 nan 0.000 0.494 13 S N 5.773 121.507 115.700 0.057 0.000 2.584 13 S HA 0.444 4.914 4.470 0.001 0.000 0.273 13 S C -1.649 172.839 174.600 -0.187 0.000 1.311 13 S CA -1.175 56.999 58.200 -0.044 0.000 1.034 13 S CB 1.104 64.269 63.200 -0.057 0.000 0.939 13 S HN 0.624 nan 8.310 nan 0.000 0.513 14 P HA 0.020 nan 4.420 nan 0.000 0.225 14 P C 0.302 177.319 177.300 -0.471 0.000 1.148 14 P CA 0.809 63.290 63.100 -1.031 0.000 0.779 14 P CB 0.161 31.368 31.700 -0.821 0.000 0.780 15 E N -1.385 118.665 120.200 -0.251 0.000 2.447 15 E HA -0.000 4.350 4.350 0.001 0.000 0.195 15 E C 0.585 177.120 176.600 -0.109 0.000 1.028 15 E CA 0.118 56.428 56.400 -0.149 0.000 0.876 15 E CB -0.489 29.145 29.700 -0.110 0.000 0.885 15 E HN 0.200 nan 8.360 nan 0.000 0.500 16 D N 0.362 120.703 120.400 -0.099 0.000 2.389 16 D HA -0.000 4.640 4.640 0.001 0.000 0.247 16 D C -1.675 174.557 176.300 -0.114 0.000 1.128 16 D CA -1.842 52.106 54.000 -0.086 0.000 0.884 16 D CB 1.393 42.156 40.800 -0.062 0.000 1.194 16 D HN -0.143 nan 8.370 nan 0.000 0.441 17 P HA -0.096 nan 4.420 nan 0.000 0.217 17 P C 1.595 178.698 177.300 -0.329 0.000 1.148 17 P CA 0.841 63.830 63.100 -0.186 0.000 0.828 17 P CB 0.237 31.838 31.700 -0.164 0.000 0.783 18 L N -2.839 118.122 121.223 -0.436 0.000 2.131 18 L HA -0.194 4.146 4.340 0.001 0.000 0.210 18 L C 2.444 178.676 176.870 -1.064 0.000 1.092 18 L CA 1.325 55.612 54.840 -0.922 0.000 0.759 18 L CB -0.850 40.731 42.059 -0.798 0.000 0.903 18 L HN -0.005 nan 8.230 nan 0.000 0.435 19 Y N 0.812 120.766 120.300 -0.578 0.000 2.128 19 Y HA -0.343 4.207 4.550 0.001 0.000 0.284 19 Y C 2.553 178.273 175.900 -0.299 0.000 1.154 19 Y CA 1.707 59.600 58.100 -0.344 0.000 1.149 19 Y CB -0.130 38.231 38.460 -0.165 0.000 0.976 19 Y HN 0.127 nan 8.280 nan 0.000 0.505 20 A N 0.329 123.109 122.820 -0.067 0.000 1.933 20 A HA -0.177 4.143 4.320 0.001 0.000 0.218 20 A C 2.252 179.718 177.584 -0.196 0.000 1.175 20 A CA 1.663 53.656 52.037 -0.074 0.000 0.628 20 A CB -0.565 18.399 19.000 -0.061 0.000 0.814 20 A HN 0.531 nan 8.150 nan 0.000 0.444 21 R N -1.382 118.870 120.500 -0.413 0.000 2.075 21 R HA -0.160 4.181 4.340 0.001 0.000 0.232 21 R C 2.069 178.214 176.300 -0.258 0.000 1.126 21 R CA 1.646 57.477 56.100 -0.448 0.000 0.963 21 R CB -0.351 29.441 30.300 -0.847 0.000 0.858 21 R HN 0.832 nan 8.270 nan 0.000 0.435 22 W N -0.078 120.970 121.300 -0.420 0.000 2.436 22 W HA -0.095 4.566 4.660 0.001 0.000 0.284 22 W C 1.970 178.330 176.519 -0.264 0.000 1.225 22 W CA -0.325 56.769 57.345 -0.417 0.000 1.271 22 W CB -0.094 29.134 29.460 -0.387 0.000 1.114 22 W HN -0.108 nan 8.180 nan 0.000 0.559 23 V N 0.937 120.812 119.914 -0.065 0.000 2.343 23 V HA -0.318 3.803 4.120 0.001 0.000 0.247 23 V C 2.417 178.520 176.094 0.014 0.000 1.051 23 V CA 2.092 64.343 62.300 -0.082 0.000 1.036 23 V CB -0.776 30.992 31.823 -0.092 0.000 0.654 23 V HN 0.053 nan 8.190 nan 0.000 0.451 24 R N -0.534 119.996 120.500 0.050 0.000 2.096 24 R HA -0.172 4.169 4.340 0.001 0.000 0.235 24 R C 2.128 178.572 176.300 0.240 0.000 1.127 24 R CA 1.798 57.968 56.100 0.118 0.000 0.968 24 R CB -0.835 29.537 30.300 0.120 0.000 0.861 24 R HN 0.489 nan 8.270 nan 0.000 0.440 25 Y N -0.264 120.079 120.300 0.072 0.000 2.224 25 Y HA 0.034 4.584 4.550 0.001 0.000 0.289 25 Y C 2.357 178.252 175.900 -0.008 0.000 1.146 25 Y CA 1.250 59.375 58.100 0.040 0.000 1.182 25 Y CB -1.093 37.396 38.460 0.049 0.000 0.983 25 Y HN 0.280 nan 8.280 nan 0.000 0.524 26 G N -0.461 108.430 108.800 0.151 0.000 2.418 26 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 26 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 26 G C 1.586 176.508 174.900 0.038 0.000 1.158 26 G CA 0.927 46.058 45.100 0.051 0.000 0.771 26 G HN 0.413 nan 8.290 nan 0.000 0.545 27 E N -0.118 120.108 120.200 0.042 0.000 2.051 27 E HA -0.102 4.248 4.350 0.001 0.000 0.192 27 E C 2.753 179.375 176.600 0.037 0.000 0.991 27 E CA 1.082 57.501 56.400 0.031 0.000 0.799 27 E CB -0.181 29.537 29.700 0.031 0.000 0.748 27 E HN 0.291 nan 8.360 nan 0.000 0.449 28 V N 1.881 121.821 119.914 0.044 0.000 2.295 28 V HA -0.264 3.857 4.120 0.001 0.000 0.246 28 V C 2.467 178.567 176.094 0.009 0.000 1.049 28 V CA 1.898 64.208 62.300 0.017 0.000 1.024 28 V CB -0.642 31.173 31.823 -0.014 0.000 0.648 28 V HN 0.304 nan 8.190 nan 0.000 0.447 29 L N 0.728 121.950 121.223 -0.002 0.000 2.083 29 L HA 0.021 4.361 4.340 0.001 0.000 0.209 29 L C 2.348 179.280 176.870 0.104 0.000 1.083 29 L CA 2.396 57.236 54.840 0.001 0.000 0.752 29 L CB -1.378 40.653 42.059 -0.045 0.000 0.899 29 L HN 0.101 nan 8.230 nan 0.000 0.433 30 A N -0.093 122.772 122.820 0.075 0.000 1.897 30 A HA -0.134 4.186 4.320 0.001 0.000 0.215 30 A C 2.218 179.844 177.584 0.070 0.000 1.181 30 A CA 1.496 53.580 52.037 0.078 0.000 0.620 30 A CB -0.637 18.392 19.000 0.048 0.000 0.821 30 A HN 0.612 nan 8.150 nan 0.000 0.443 31 E N -0.109 120.124 120.200 0.055 0.000 2.110 31 E HA -0.161 4.189 4.350 0.001 0.000 0.193 31 E C 1.313 177.949 176.600 0.060 0.000 0.988 31 E CA 1.054 57.480 56.400 0.044 0.000 0.804 31 E CB -0.068 29.651 29.700 0.032 0.000 0.745 31 E HN 0.480 nan 8.360 nan 0.000 0.458 32 E N -0.532 119.728 120.200 0.101 0.000 2.511 32 E HA -0.020 4.330 4.350 0.001 0.000 0.196 32 E C 1.089 177.806 176.600 0.195 0.000 1.066 32 E CA 0.658 57.154 56.400 0.160 0.000 0.871 32 E CB 0.544 30.362 29.700 0.196 0.000 0.863 32 E HN 0.423 nan 8.360 nan 0.000 0.520 33 G N 0.640 109.506 108.800 0.111 0.000 2.157 33 G HA2 -0.265 3.695 3.960 0.001 0.000 0.239 33 G HA3 -0.265 3.695 3.960 0.001 0.000 0.239 33 G C 0.020 174.845 174.900 -0.126 0.000 0.982 33 G CA -0.050 45.028 45.100 -0.036 0.000 0.650 33 G HN 0.178 nan 8.290 nan 0.000 0.527 34 F N 0.532 120.460 119.950 -0.035 0.000 2.450 34 F HA 0.724 5.251 4.527 0.001 0.000 0.328 34 F C 1.156 176.941 175.800 -0.025 0.000 1.068 34 F CA 0.104 58.082 58.000 -0.037 0.000 1.007 34 F CB 1.449 40.419 39.000 -0.050 0.000 1.251 34 F HN 0.187 nan 8.300 nan 0.000 0.492 35 G N 0.166 109.078 108.800 0.187 0.000 2.601 35 G HA2 0.610 4.570 3.960 0.001 0.000 0.317 35 G HA3 0.610 4.570 3.960 0.001 0.000 0.317 35 G C -2.106 172.857 174.900 0.105 0.000 1.246 35 G CA -0.653 44.510 45.100 0.105 0.000 1.012 35 G HN 0.571 nan 8.290 nan 0.000 0.494 36 L N -0.254 121.008 121.223 0.063 0.000 2.362 36 L HA 0.853 5.194 4.340 0.001 0.000 0.271 36 L C -0.101 176.791 176.870 0.036 0.000 1.002 36 L CA -0.756 54.107 54.840 0.039 0.000 0.818 36 L CB 1.921 43.992 42.059 0.020 0.000 1.298 36 L HN 0.752 nan 8.230 nan 0.000 0.420 37 A N 4.200 127.038 122.820 0.030 0.000 2.319 37 A HA 0.816 5.136 4.320 0.001 0.000 0.310 37 A C -0.490 177.112 177.584 0.030 0.000 1.152 37 A CA -0.035 52.027 52.037 0.042 0.000 0.783 37 A CB 0.486 19.529 19.000 0.072 0.000 1.184 37 A HN 1.214 nan 8.150 nan 0.000 0.474 38 C N -0.553 118.764 119.300 0.028 0.000 3.336 38 C HA 0.839 5.299 4.460 0.001 0.000 0.339 38 C C 1.398 176.396 174.990 0.014 0.000 1.468 38 C CA 0.101 59.138 59.018 0.032 0.000 1.287 38 C CB 1.176 28.920 27.740 0.006 0.000 1.682 38 C HN 1.245 nan 8.230 nan 0.000 0.451 39 G N -0.362 108.450 108.800 0.019 0.000 2.559 39 G HA2 0.378 4.339 3.960 0.001 0.000 0.216 39 G HA3 0.378 4.339 3.960 0.001 0.000 0.216 39 G C 1.498 176.251 174.900 -0.245 0.000 1.126 39 G CA 1.080 46.158 45.100 -0.037 0.000 0.778 39 G HN 2.585 nan 8.290 nan 0.000 0.543 40 G N -1.855 106.829 108.800 -0.193 0.000 2.184 40 G HA2 -0.328 3.633 3.960 0.001 0.000 0.264 40 G HA3 -0.328 3.633 3.960 0.001 0.000 0.264 40 G C 0.415 175.117 174.900 -0.331 0.000 0.975 40 G CA 0.894 45.823 45.100 -0.286 0.000 0.642 40 G HN 0.455 nan 8.290 nan 0.000 0.536 41 Y N -0.219 120.074 120.300 -0.012 0.000 3.136 41 Y HA 0.628 5.178 4.550 0.001 0.000 0.366 41 Y C 1.485 177.398 175.900 0.022 0.000 1.255 41 Y CA -0.275 57.809 58.100 -0.028 0.000 1.071 41 Y CB -0.363 38.017 38.460 -0.134 0.000 1.301 41 Y HN 0.114 nan 8.280 nan 0.000 0.848 42 Q N -0.198 119.738 119.800 0.226 0.000 2.315 42 Q HA 0.371 4.712 4.340 0.001 0.000 0.166 42 Q C 0.966 177.070 176.000 0.174 0.000 1.056 42 Q CA 0.270 56.179 55.803 0.178 0.000 1.061 42 Q CB -0.281 28.535 28.738 0.130 0.000 1.981 42 Q HN 0.835 nan 8.270 nan 0.000 0.530 43 G N -0.199 108.728 108.800 0.211 0.000 2.596 43 G HA2 -0.308 3.652 3.960 0.001 0.000 0.295 43 G HA3 -0.308 3.652 3.960 0.001 0.000 0.295 43 G C 0.442 175.470 174.900 0.214 0.000 1.240 43 G CA 0.068 45.312 45.100 0.239 0.000 0.985 43 G HN 0.809 nan 8.290 nan 0.000 0.555 47 A N 1.722 124.392 122.820 -0.250 0.000 1.877 47 A HA -0.058 4.262 4.320 0.001 0.000 0.216 47 A C 2.044 179.459 177.584 -0.281 0.000 1.186 47 A CA 1.425 53.096 52.037 -0.610 0.000 0.620 47 A CB -0.687 17.611 19.000 -1.171 0.000 0.822 47 A HN 0.263 nan 8.150 nan 0.000 0.443 48 L N -0.662 120.468 121.223 -0.154 0.000 2.012 48 L HA -0.224 4.117 4.340 0.001 0.000 0.210 48 L C 3.122 179.945 176.870 -0.078 0.000 1.073 48 L CA 1.273 56.065 54.840 -0.079 0.000 0.748 48 L CB -0.585 41.437 42.059 -0.062 0.000 0.891 48 L HN 0.434 nan 8.230 nan 0.000 0.431 49 A N -0.039 122.747 122.820 -0.057 0.000 1.908 49 A HA -0.261 4.060 4.320 0.001 0.000 0.218 49 A C 2.444 179.934 177.584 -0.156 0.000 1.181 49 A CA 1.917 53.946 52.037 -0.013 0.000 0.627 49 A CB -0.652 18.419 19.000 0.117 0.000 0.818 49 A HN 0.398 nan 8.150 nan 0.000 0.445 50 R N -0.516 119.724 120.500 -0.435 0.000 2.081 50 R HA -0.112 4.229 4.340 0.001 0.000 0.235 50 R C 2.220 178.275 176.300 -0.408 0.000 1.131 50 R CA 1.719 57.274 56.100 -0.908 0.000 0.960 50 R CB -0.719 29.041 30.300 -0.899 0.000 0.856 50 R HN 0.435 nan 8.270 nan 0.000 0.436 51 G N 0.108 108.772 108.800 -0.226 0.000 2.402 51 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 51 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 51 G C 1.420 176.285 174.900 -0.058 0.000 1.162 51 G CA 0.743 45.779 45.100 -0.107 0.000 0.777 51 G HN 0.222 nan 8.290 nan 0.000 0.539 52 V N 0.914 120.801 119.914 -0.045 0.000 2.343 52 V HA -0.118 4.002 4.120 0.001 0.000 0.247 52 V C 2.793 178.893 176.094 0.011 0.000 1.051 52 V CA 1.785 64.085 62.300 -0.000 0.000 1.036 52 V CB -0.254 31.580 31.823 0.017 0.000 0.654 52 V HN 0.186 nan 8.190 nan 0.000 0.451 53 K N 0.519 120.921 120.400 0.003 0.000 2.217 53 K HA 0.073 4.393 4.320 0.001 0.000 0.202 53 K C 2.202 178.822 176.600 0.033 0.000 1.051 53 K CA 1.317 57.636 56.287 0.054 0.000 0.952 53 K CB -0.794 31.801 32.500 0.158 0.000 0.736 53 K HN 0.468 nan 8.250 nan 0.000 0.453 54 A N 1.429 124.240 122.820 -0.014 0.000 2.019 54 A HA -0.106 4.215 4.320 0.001 0.000 0.219 54 A C 1.477 179.068 177.584 0.012 0.000 1.164 54 A CA 1.339 53.374 52.037 -0.004 0.000 0.644 54 A CB -0.015 18.966 19.000 -0.032 0.000 0.805 54 A HN 0.043 nan 8.150 nan 0.000 0.449 55 K N -1.297 119.111 120.400 0.014 0.000 2.514 55 K HA 0.273 4.594 4.320 0.001 0.000 0.207 55 K C 0.820 177.435 176.600 0.024 0.000 1.035 55 K CA 0.475 56.774 56.287 0.020 0.000 1.113 55 K CB 0.025 32.538 32.500 0.021 0.000 0.846 55 K HN 0.683 nan 8.250 nan 0.000 0.491 56 G N 1.001 109.819 108.800 0.029 0.000 2.143 56 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 56 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 56 G C 0.495 175.413 174.900 0.031 0.000 0.991 56 G CA 0.184 45.302 45.100 0.030 0.000 0.689 56 G HN 0.512 nan 8.290 nan 0.000 0.522 57 G N -1.210 107.612 108.800 0.036 0.000 2.547 57 G HA2 0.695 4.655 3.960 0.001 0.000 0.291 57 G HA3 0.695 4.655 3.960 0.001 0.000 0.291 57 G C -0.264 174.662 174.900 0.043 0.000 1.211 57 G CA -0.376 44.748 45.100 0.039 0.000 0.950 57 G HN 0.924 nan 8.290 nan 0.000 0.504 58 L N -0.141 121.107 121.223 0.041 0.000 2.322 58 L HA 0.688 5.028 4.340 0.001 0.000 0.279 58 L C -0.445 176.454 176.870 0.048 0.000 1.036 58 L CA -0.484 54.381 54.840 0.042 0.000 0.807 58 L CB 2.138 44.215 42.059 0.030 0.000 1.226 58 L HN 0.232 nan 8.230 nan 0.000 0.433 59 V N 5.115 125.059 119.914 0.051 0.000 2.531 59 V HA 0.510 4.630 4.120 0.001 0.000 0.301 59 V C -0.654 175.462 176.094 0.037 0.000 1.034 59 V CA -0.705 61.625 62.300 0.050 0.000 0.865 59 V CB 1.904 33.769 31.823 0.071 0.000 0.995 59 V HN 0.504 nan 8.190 nan 0.000 0.424 60 V N 3.471 123.403 119.914 0.030 0.000 2.417 60 V HA 0.756 4.876 4.120 0.001 0.000 0.291 60 V C 0.641 176.738 176.094 0.006 0.000 1.024 60 V CA -0.307 62.005 62.300 0.020 0.000 0.861 60 V CB 1.867 33.707 31.823 0.028 0.000 0.985 60 V HN 0.965 nan 8.190 nan 0.000 0.436 61 G N 3.356 112.145 108.800 -0.018 0.000 2.437 61 G HA2 0.529 4.490 3.960 0.001 0.000 0.315 61 G HA3 0.529 4.490 3.960 0.001 0.000 0.315 61 G C -0.762 174.096 174.900 -0.070 0.000 1.210 61 G CA -0.366 44.696 45.100 -0.063 0.000 0.943 61 G HN 0.545 nan 8.290 nan 0.000 0.471 62 V N 3.827 123.709 119.914 -0.054 0.000 2.284 62 V HA 0.247 4.368 4.120 0.001 0.000 0.260 62 V C 1.071 177.129 176.094 -0.059 0.000 1.084 62 V CA -0.478 61.808 62.300 -0.023 0.000 0.894 62 V CB -0.336 31.500 31.823 0.020 0.000 1.119 62 V HN 0.913 nan 8.190 nan 0.000 0.484 63 T N 1.448 115.949 114.554 -0.088 0.000 2.771 63 T HA 0.706 5.057 4.350 0.001 0.000 0.290 63 T C 0.291 175.101 174.700 0.183 0.000 1.005 63 T CA -0.127 61.914 62.100 -0.099 0.000 0.944 63 T CB 1.768 70.547 68.868 -0.149 0.000 1.147 63 T HN 0.856 nan 8.240 nan 0.000 0.534 64 A N 0.691 123.779 122.820 0.446 0.000 3.474 64 A HA 0.581 4.901 4.320 0.001 0.000 0.251 64 A C -2.084 175.865 177.584 0.609 0.000 1.062 64 A CA -1.101 51.248 52.037 0.521 0.000 0.945 64 A CB 0.192 19.517 19.000 0.542 0.000 1.296 64 A HN 0.569 nan 8.150 nan 0.000 0.592 65 P HA -0.310 nan 4.420 nan 0.000 0.217 65 P C 1.913 179.336 177.300 0.205 0.000 1.158 65 P CA 2.654 65.946 63.100 0.320 0.000 0.887 65 P CB 0.284 32.107 31.700 0.204 0.000 0.792 66 A N -1.921 120.968 122.820 0.114 0.000 1.978 66 A HA -0.197 4.124 4.320 0.001 0.000 0.220 66 A C 1.843 179.238 177.584 -0.315 0.000 1.170 66 A CA 1.645 53.602 52.037 -0.133 0.000 0.636 66 A CB -1.717 17.119 19.000 -0.273 0.000 0.810 66 A HN 0.158 nan 8.150 nan 0.000 0.448 67 F N -2.215 117.660 119.950 -0.125 0.000 2.569 67 F HA 0.204 4.731 4.527 0.000 0.000 0.295 67 F C 0.206 175.571 175.800 -0.724 0.000 1.115 67 F CA 0.379 58.102 58.000 -0.462 0.000 1.450 67 F CB 0.098 38.701 39.000 -0.662 0.000 1.107 67 F HN 0.128 nan 8.300 nan 0.000 0.563 68 F N -0.476 119.548 119.950 0.123 0.000 2.523 68 F HA 0.378 4.905 4.527 0.000 0.000 0.322 68 F C -2.086 173.702 175.800 -0.020 0.000 1.361 68 F CA -2.211 55.783 58.000 -0.010 0.000 1.151 68 F CB 0.228 39.114 39.000 -0.189 0.000 1.391 68 F HN -0.214 nan 8.300 nan 0.000 0.566 69 P HA -0.199 nan 4.420 nan 0.000 0.219 69 P C 1.539 178.878 177.300 0.065 0.000 1.146 69 P CA 1.254 64.393 63.100 0.065 0.000 0.808 69 P CB 0.221 31.929 31.700 0.014 0.000 0.779 70 E N -0.064 120.176 120.200 0.067 0.000 2.511 70 E HA -0.100 4.251 4.350 0.001 0.000 0.196 70 E C 0.344 176.966 176.600 0.037 0.000 1.066 70 E CA 0.555 56.984 56.400 0.048 0.000 0.871 70 E CB -0.448 29.279 29.700 0.045 0.000 0.863 70 E HN 0.270 nan 8.360 nan 0.000 0.520 71 R N 1.921 122.443 120.500 0.038 0.000 2.280 71 R HA 0.264 4.604 4.340 0.001 0.000 0.326 71 R C 1.149 177.499 176.300 0.084 0.000 1.080 71 R CA -0.267 55.825 56.100 -0.013 0.000 1.002 71 R CB 0.567 30.696 30.300 -0.286 0.000 1.136 71 R HN 0.145 nan 8.270 nan 0.000 0.509 72 R N 0.953 121.500 120.500 0.078 0.000 2.178 72 R HA -0.167 4.173 4.340 0.001 0.000 0.257 72 R C 0.786 177.158 176.300 0.119 0.000 1.163 72 R CA 1.407 57.559 56.100 0.085 0.000 0.981 72 R CB -0.214 30.123 30.300 0.062 0.000 0.878 72 R HN 0.634 nan 8.270 nan 0.000 0.454 73 G N -1.067 107.840 108.800 0.177 0.000 2.317 73 G HA2 0.226 4.186 3.960 0.001 0.000 0.293 73 G HA3 0.226 4.186 3.960 0.001 0.000 0.293 73 G C -2.988 172.038 174.900 0.211 0.000 1.287 73 G CA -0.830 44.383 45.100 0.189 0.000 0.850 73 G HN 0.019 nan 8.290 nan 0.000 0.515 74 P HA 0.221 nan 4.420 nan 0.000 0.272 74 P C -0.110 177.214 177.300 0.041 0.000 1.240 74 P CA -0.288 62.801 63.100 -0.018 0.000 0.791 74 P CB 0.454 32.102 31.700 -0.086 0.000 0.978 75 N N 0.764 119.494 118.700 0.051 0.000 2.371 75 N HA 0.056 4.797 4.740 0.001 0.000 0.243 75 N C -1.938 173.557 175.510 -0.027 0.000 1.287 75 N CA -1.126 51.965 53.050 0.069 0.000 0.911 75 N CB -1.127 37.460 38.487 0.165 0.000 1.142 75 N HN 0.193 nan 8.380 nan 0.000 0.451 76 P HA -0.065 nan 4.420 nan 0.000 0.223 76 P C -0.157 176.816 177.300 -0.544 0.000 1.144 76 P CA 1.109 63.961 63.100 -0.414 0.000 0.783 76 P CB -0.054 31.270 31.700 -0.626 0.000 0.771 77 F N -2.390 117.578 119.950 0.030 0.000 2.693 77 F HA 0.105 4.633 4.527 0.001 0.000 0.303 77 F C 0.912 176.720 175.800 0.013 0.000 1.097 77 F CA -0.229 57.785 58.000 0.024 0.000 1.330 77 F CB -0.355 38.663 39.000 0.030 0.000 1.067 77 F HN -0.365 nan 8.300 nan 0.000 0.565 78 V N 1.697 121.667 119.914 0.093 0.000 2.461 78 V HA 0.037 4.158 4.120 0.001 0.000 0.275 78 V C 0.705 176.817 176.094 0.031 0.000 1.047 78 V CA -0.156 62.176 62.300 0.055 0.000 0.955 78 V CB 1.118 32.947 31.823 0.010 0.000 0.988 78 V HN 0.195 nan 8.190 nan 0.000 0.471 79 D N 3.523 123.945 120.400 0.037 0.000 2.197 79 D HA 0.127 4.767 4.640 0.001 0.000 0.212 79 D C 0.338 176.647 176.300 0.015 0.000 0.963 79 D CA 1.124 55.140 54.000 0.026 0.000 0.864 79 D CB 0.486 41.306 40.800 0.033 0.000 1.009 79 D HN 0.313 nan 8.370 nan 0.000 0.479 80 L N 1.307 122.539 121.223 0.014 0.000 2.356 80 L HA 0.338 4.678 4.340 0.001 0.000 0.277 80 L C -0.062 176.809 176.870 0.003 0.000 0.996 80 L CA -0.568 54.279 54.840 0.010 0.000 0.822 80 L CB 2.659 44.727 42.059 0.014 0.000 1.256 80 L HN -0.140 nan 8.230 nan 0.000 0.413 81 E N 3.476 123.676 120.200 -0.000 0.000 2.216 81 E HA 0.399 4.750 4.350 0.001 0.000 0.279 81 E C -1.408 175.194 176.600 0.004 0.000 0.997 81 E CA -0.800 55.594 56.400 -0.010 0.000 0.817 81 E CB 1.838 31.532 29.700 -0.010 0.000 1.096 81 E HN 0.392 nan 8.360 nan 0.000 0.393 82 L N 7.439 128.664 121.223 0.003 0.000 2.433 82 L HA 0.411 4.752 4.340 0.001 0.000 0.256 82 L C -2.559 174.328 176.870 0.028 0.000 1.063 82 L CA -2.270 52.581 54.840 0.019 0.000 0.922 82 L CB 1.299 43.371 42.059 0.023 0.000 1.238 82 L HN 0.388 nan 8.230 nan 0.000 0.466 83 P HA 0.229 nan 4.420 nan 0.000 0.267 83 P C -0.842 176.510 177.300 0.087 0.000 1.205 83 P CA -0.025 63.118 63.100 0.073 0.000 0.765 83 P CB 1.239 32.987 31.700 0.080 0.000 0.828 84 A N 3.265 126.155 122.820 0.117 0.000 2.325 84 A HA 0.616 4.936 4.320 0.001 0.000 0.333 84 A C 1.108 178.802 177.584 0.183 0.000 1.155 84 A CA -0.334 51.775 52.037 0.120 0.000 0.814 84 A CB 1.202 20.259 19.000 0.094 0.000 1.206 84 A HN 0.485 nan 8.150 nan 0.000 0.482 85 A N 0.962 123.882 122.820 0.167 0.000 2.147 85 A HA 0.445 4.765 4.320 0.001 0.000 0.211 85 A C 1.108 178.904 177.584 0.354 0.000 1.160 85 A CA 1.540 53.703 52.037 0.211 0.000 0.781 85 A CB -0.259 18.812 19.000 0.118 0.000 0.842 85 A HN 1.559 nan 8.150 nan 0.000 0.475 86 T N -4.867 109.846 114.554 0.265 0.000 2.864 86 T HA 0.555 4.905 4.350 0.001 0.000 0.299 86 T C 0.722 175.400 174.700 -0.038 0.000 1.166 86 T CA -0.594 61.644 62.100 0.230 0.000 1.007 86 T CB 0.729 69.684 68.868 0.144 0.000 1.219 86 T HN -0.061 nan 8.240 nan 0.000 0.506 87 L N 0.361 121.447 121.223 -0.227 0.000 2.056 87 L HA 0.083 4.423 4.340 0.001 0.000 0.207 87 L C -0.694 176.101 176.870 -0.126 0.000 1.078 87 L CA 1.029 55.711 54.840 -0.264 0.000 0.749 87 L CB -1.562 40.312 42.059 -0.309 0.000 0.901 87 L HN 0.507 nan 8.230 nan 0.000 0.433 88 P HA -0.203 nan 4.420 nan 0.000 0.217 88 P C 1.588 178.866 177.300 -0.037 0.000 1.150 88 P CA 1.227 64.293 63.100 -0.057 0.000 0.832 88 P CB 0.035 31.716 31.700 -0.032 0.000 0.787 89 Q N -0.277 119.517 119.800 -0.011 0.000 2.084 89 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 89 Q C 2.438 178.442 176.000 0.006 0.000 0.978 89 Q CA 1.339 57.148 55.803 0.010 0.000 0.844 89 Q CB -0.238 28.522 28.738 0.037 0.000 0.898 89 Q HN 0.010 nan 8.270 nan 0.000 0.426 90 R N 0.199 120.697 120.500 -0.004 0.000 2.080 90 R HA -0.163 4.177 4.340 0.001 0.000 0.236 90 R C 2.250 178.540 176.300 -0.018 0.000 1.137 90 R CA 1.857 57.957 56.100 -0.000 0.000 0.943 90 R CB -0.355 29.937 30.300 -0.014 0.000 0.846 90 R HN 0.367 nan 8.270 nan 0.000 0.431 91 I N -0.060 120.472 120.570 -0.063 0.000 2.226 91 I HA -0.169 4.001 4.170 0.001 0.000 0.245 91 I C 2.500 178.579 176.117 -0.063 0.000 1.100 91 I CA 1.417 62.655 61.300 -0.103 0.000 1.374 91 I CB -0.682 37.215 38.000 -0.172 0.000 1.057 91 I HN 0.421 nan 8.210 nan 0.000 0.413 92 G N 0.701 109.477 108.800 -0.040 0.000 2.450 92 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 92 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 92 G C 1.837 176.749 174.900 0.020 0.000 1.130 92 G CA 0.469 45.561 45.100 -0.013 0.000 0.760 92 G HN 0.313 nan 8.290 nan 0.000 0.557 93 R N -0.433 120.084 120.500 0.027 0.000 2.073 93 R HA 0.153 4.493 4.340 0.001 0.000 0.229 93 R C 2.620 178.965 176.300 0.076 0.000 1.120 93 R CA 0.692 56.822 56.100 0.049 0.000 0.967 93 R CB -0.421 29.905 30.300 0.043 0.000 0.862 93 R HN 0.311 nan 8.270 nan 0.000 0.436 94 L N 0.695 121.968 121.223 0.083 0.000 2.042 94 L HA -0.211 4.129 4.340 0.001 0.000 0.210 94 L C 2.338 179.324 176.870 0.194 0.000 1.076 94 L CA 1.275 56.204 54.840 0.149 0.000 0.749 94 L CB -0.425 41.761 42.059 0.213 0.000 0.893 94 L HN 0.213 nan 8.230 nan 0.000 0.432 95 L N -0.661 120.625 121.223 0.105 0.000 2.046 95 L HA -0.219 4.122 4.340 0.001 0.000 0.208 95 L C 2.015 179.049 176.870 0.273 0.000 1.077 95 L CA 1.064 55.966 54.840 0.103 0.000 0.747 95 L CB -0.570 41.456 42.059 -0.055 0.000 0.896 95 L HN 0.283 nan 8.230 nan 0.000 0.432 96 D N -0.223 120.274 120.400 0.162 0.000 2.317 96 D HA -0.044 4.597 4.640 0.001 0.000 0.211 96 D C 2.310 178.690 176.300 0.133 0.000 0.966 96 D CA 0.800 54.883 54.000 0.139 0.000 0.876 96 D CB 0.203 41.055 40.800 0.087 0.000 0.927 96 D HN 0.297 nan 8.370 nan 0.000 0.519 97 L N 0.021 121.331 121.223 0.145 0.000 2.270 97 L HA 0.130 4.471 4.340 0.001 0.000 0.210 97 L C 1.449 178.394 176.870 0.125 0.000 1.104 97 L CA 0.228 55.138 54.840 0.116 0.000 0.804 97 L CB -0.021 42.100 42.059 0.104 0.000 0.937 97 L HN -0.064 nan 8.230 nan 0.000 0.450 98 G N -1.680 107.237 108.800 0.196 0.000 2.389 98 G HA2 0.436 4.396 3.960 0.001 0.000 0.317 98 G HA3 0.436 4.396 3.960 0.001 0.000 0.317 98 G C 0.552 175.429 174.900 -0.040 0.000 1.137 98 G CA 0.169 45.336 45.100 0.110 0.000 0.870 98 G HN 0.147 nan 8.290 nan 0.000 0.496 99 A N 0.948 123.723 122.820 -0.075 0.000 2.123 99 A HA 0.601 4.921 4.320 0.001 0.000 0.214 99 A C 1.250 178.649 177.584 -0.308 0.000 1.152 99 A CA 1.169 53.142 52.037 -0.107 0.000 0.728 99 A CB -0.084 18.943 19.000 0.045 0.000 0.814 99 A HN 1.539 nan 8.150 nan 0.000 0.464 100 G N -2.281 106.234 108.800 -0.475 0.000 2.646 100 G HA2 0.538 4.498 3.960 0.001 0.000 0.291 100 G HA3 0.538 4.498 3.960 0.001 0.000 0.291 100 G C -1.476 173.050 174.900 -0.623 0.000 1.445 100 G CA -0.630 44.105 45.100 -0.608 0.000 0.814 100 G HN 0.138 nan 8.290 nan 0.000 0.495 101 Y N -0.890 119.469 120.300 0.098 0.000 2.499 101 Y HA 0.754 5.304 4.550 0.000 0.000 0.347 101 Y C -0.420 175.360 175.900 -0.201 0.000 0.987 101 Y CA -1.229 56.789 58.100 -0.137 0.000 1.044 101 Y CB 2.812 41.212 38.460 -0.100 0.000 1.245 101 Y HN 0.544 nan 8.280 nan 0.000 0.461 102 L N 2.253 123.305 121.223 -0.284 0.000 2.409 102 L HA 0.894 5.234 4.340 0.001 0.000 0.272 102 L C -1.191 175.486 176.870 -0.321 0.000 0.980 102 L CA -0.732 53.920 54.840 -0.314 0.000 0.826 102 L CB 1.702 43.583 42.059 -0.297 0.000 1.268 102 L HN 0.705 nan 8.230 nan 0.000 0.407 103 A N 6.442 129.179 122.820 -0.138 0.000 2.273 103 A HA 0.672 4.993 4.320 0.001 0.000 0.320 103 A C -0.603 177.071 177.584 0.149 0.000 1.358 103 A CA -0.484 51.579 52.037 0.044 0.000 0.910 103 A CB -0.069 18.918 19.000 -0.021 0.000 1.159 103 A HN 0.761 nan 8.150 nan 0.000 0.526 104 L N 2.482 123.712 121.223 0.011 0.000 2.454 104 L HA 0.374 4.715 4.340 0.001 0.000 0.256 104 L C -2.084 174.805 176.870 0.032 0.000 1.136 104 L CA -2.324 52.400 54.840 -0.192 0.000 0.804 104 L CB 0.810 42.418 42.059 -0.753 0.000 1.181 104 L HN 0.361 nan 8.230 nan 0.000 0.469 105 P HA 0.130 nan 4.420 nan 0.000 0.265 105 P C -0.382 176.709 177.300 -0.349 0.000 1.193 105 P CA 0.258 62.804 63.100 -0.923 0.000 0.765 105 P CB 0.628 31.643 31.700 -1.142 0.000 0.823 106 G N 0.904 109.574 108.800 -0.217 0.000 2.489 106 G HA2 0.561 4.521 3.960 0.001 0.000 0.305 106 G HA3 0.561 4.521 3.960 0.001 0.000 0.305 106 G C -0.683 174.396 174.900 0.297 0.000 1.311 106 G CA -0.153 45.033 45.100 0.144 0.000 0.813 106 G HN 0.613 nan 8.290 nan 0.000 0.480 107 G N -1.549 107.421 108.800 0.284 0.000 2.695 107 G HA2 0.485 4.445 3.960 0.001 0.000 0.213 107 G HA3 0.485 4.445 3.960 0.001 0.000 0.213 107 G C 1.251 176.337 174.900 0.310 0.000 1.406 107 G CA 0.584 45.850 45.100 0.278 0.000 1.049 107 G HN 1.013 nan 8.290 nan 0.000 0.573 108 V N 1.084 121.118 119.914 0.199 0.000 2.380 108 V HA -0.137 3.983 4.120 0.001 0.000 0.251 108 V C 3.049 179.191 176.094 0.080 0.000 1.063 108 V CA 2.523 64.905 62.300 0.137 0.000 1.055 108 V CB -1.035 30.841 31.823 0.089 0.000 0.657 108 V HN 0.777 nan 8.190 nan 0.000 0.455 109 G N -0.836 108.015 108.800 0.084 0.000 2.408 109 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 109 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 109 G C 1.679 176.570 174.900 -0.016 0.000 1.150 109 G CA 1.394 46.513 45.100 0.032 0.000 0.776 109 G HN 0.479 nan 8.290 nan 0.000 0.542 110 T N 0.997 115.591 114.554 0.067 0.000 2.857 110 T HA -0.070 4.281 4.350 0.001 0.000 0.266 110 T C 2.223 176.811 174.700 -0.186 0.000 1.048 110 T CA 0.989 63.115 62.100 0.043 0.000 1.139 110 T CB -0.165 68.882 68.868 0.299 0.000 0.874 110 T HN 0.136 nan 8.240 nan 0.000 0.455 111 L N 1.671 122.794 121.223 -0.167 0.000 2.083 111 L HA 0.062 4.402 4.340 0.001 0.000 0.209 111 L C 2.563 179.250 176.870 -0.305 0.000 1.083 111 L CA 1.790 56.384 54.840 -0.411 0.000 0.752 111 L CB -0.995 40.984 42.059 -0.132 0.000 0.899 111 L HN 0.213 nan 8.230 nan 0.000 0.433 112 A N -0.723 121.971 122.820 -0.210 0.000 1.908 112 A HA -0.238 4.082 4.320 0.001 0.000 0.218 112 A C 2.156 179.543 177.584 -0.328 0.000 1.181 112 A CA 1.930 53.841 52.037 -0.209 0.000 0.627 112 A CB -0.602 18.303 19.000 -0.158 0.000 0.818 112 A HN 0.632 nan 8.150 nan 0.000 0.445 113 E N -0.450 119.445 120.200 -0.508 0.000 2.072 113 E HA -0.108 4.242 4.350 0.001 0.000 0.191 113 E C 2.039 178.120 176.600 -0.865 0.000 0.985 113 E CA 0.943 56.789 56.400 -0.922 0.000 0.801 113 E CB -0.273 28.462 29.700 -1.609 0.000 0.750 113 E HN 0.628 nan 8.360 nan 0.000 0.452 114 L N 0.944 121.791 121.223 -0.626 0.000 1.989 114 L HA -0.206 4.134 4.340 0.001 0.000 0.211 114 L C 2.318 179.099 176.870 -0.148 0.000 1.071 114 L CA 1.220 55.867 54.840 -0.321 0.000 0.749 114 L CB -0.132 41.600 42.059 -0.545 0.000 0.890 114 L HN 0.036 nan 8.230 nan 0.000 0.431 115 V N 0.003 119.840 119.914 -0.129 0.000 2.515 115 V HA -0.301 3.820 4.120 0.001 0.000 0.250 115 V C 2.411 178.518 176.094 0.022 0.000 1.058 115 V CA 1.648 63.994 62.300 0.075 0.000 1.064 115 V CB -0.321 31.519 31.823 0.028 0.000 0.675 115 V HN 0.423 nan 8.190 nan 0.000 0.461 116 L N -0.161 121.002 121.223 -0.100 0.000 2.093 116 L HA -0.124 4.217 4.340 0.001 0.000 0.208 116 L C 2.627 179.470 176.870 -0.045 0.000 1.085 116 L CA 1.463 56.245 54.840 -0.095 0.000 0.755 116 L CB -0.484 41.480 42.059 -0.157 0.000 0.904 116 L HN 0.370 nan 8.230 nan 0.000 0.435 117 A N -0.931 121.848 122.820 -0.069 0.000 1.930 117 A HA -0.275 4.045 4.320 0.001 0.000 0.217 117 A C 1.974 179.683 177.584 0.208 0.000 1.175 117 A CA 1.373 53.408 52.037 -0.003 0.000 0.627 117 A CB -0.985 17.984 19.000 -0.051 0.000 0.815 117 A HN 0.661 nan 8.150 nan 0.000 0.443 118 W N 1.721 123.016 121.300 -0.009 0.000 2.358 118 W HA -0.171 4.489 4.660 0.000 0.000 0.303 118 W C 1.889 178.448 176.519 0.067 0.000 1.208 118 W CA 1.460 58.822 57.345 0.028 0.000 1.274 118 W CB -0.659 28.781 29.460 -0.033 0.000 1.138 118 W HN 0.445 nan 8.180 nan 0.000 0.515 119 N N 0.556 119.317 118.700 0.101 0.000 2.104 119 N HA -0.197 4.543 4.740 0.001 0.000 0.190 119 N C 1.926 177.516 175.510 0.134 0.000 1.024 119 N CA 2.266 55.317 53.050 0.003 0.000 0.853 119 N CB -0.793 37.670 38.487 -0.040 0.000 1.008 119 N HN 0.284 nan 8.380 nan 0.000 0.424 120 L N 0.194 121.495 121.223 0.129 0.000 2.017 120 L HA -0.136 4.204 4.340 0.001 0.000 0.208 120 L C 2.395 179.355 176.870 0.150 0.000 1.073 120 L CA 0.817 55.734 54.840 0.127 0.000 0.745 120 L CB -0.438 41.699 42.059 0.131 0.000 0.894 120 L HN 0.182 nan 8.230 nan 0.000 0.432 121 L N -1.443 119.908 121.223 0.214 0.000 2.083 121 L HA -0.260 4.081 4.340 0.001 0.000 0.209 121 L C 2.653 179.631 176.870 0.181 0.000 1.083 121 L CA 1.217 56.184 54.840 0.212 0.000 0.752 121 L CB -0.706 41.528 42.059 0.291 0.000 0.899 121 L HN 0.245 nan 8.230 nan 0.000 0.433 122 Y N 0.928 121.258 120.300 0.050 0.000 2.256 122 Y HA -0.232 4.318 4.550 0.001 0.000 0.288 122 Y C 2.227 178.106 175.900 -0.035 0.000 1.155 122 Y CA 1.358 59.431 58.100 -0.044 0.000 1.203 122 Y CB -0.270 38.046 38.460 -0.240 0.000 0.980 122 Y HN 0.036 nan 8.280 nan 0.000 0.530 123 L N 0.383 121.515 121.223 -0.152 0.000 2.265 123 L HA -0.169 4.171 4.340 0.001 0.000 0.215 123 L C 0.917 177.673 176.870 -0.189 0.000 1.117 123 L CA 1.204 55.903 54.840 -0.236 0.000 0.782 123 L CB -0.523 41.500 42.059 -0.060 0.000 0.914 123 L HN 0.189 nan 8.230 nan 0.000 0.441 124 R N 0.454 120.892 120.500 -0.102 0.000 3.322 124 R HA -0.181 4.159 4.340 0.001 0.000 0.253 124 R C 0.080 176.353 176.300 -0.045 0.000 0.987 124 R CA 0.169 56.233 56.100 -0.059 0.000 0.666 124 R CB -1.084 29.163 30.300 -0.088 0.000 1.072 124 R HN 0.289 nan 8.270 nan 0.000 0.447 125 R N -0.319 120.166 120.500 -0.025 0.000 2.629 125 R HA 0.144 4.485 4.340 0.001 0.000 0.408 125 R C 1.041 177.343 176.300 0.003 0.000 1.057 125 R CA 0.471 56.561 56.100 -0.016 0.000 1.119 125 R CB 1.087 31.375 30.300 -0.020 0.000 1.403 125 R HN 0.545 nan 8.270 nan 0.000 0.576 126 G N 1.166 109.974 108.800 0.013 0.000 2.160 126 G HA2 -0.301 3.660 3.960 0.001 0.000 0.251 126 G HA3 -0.301 3.660 3.960 0.001 0.000 0.251 126 G C 0.317 175.237 174.900 0.034 0.000 1.008 126 G CA 0.628 45.741 45.100 0.022 0.000 0.724 126 G HN 0.274 nan 8.290 nan 0.000 0.514 127 V N -2.907 117.034 119.914 0.044 0.000 3.093 127 V HA 1.016 5.137 4.120 0.001 0.000 0.320 127 V C 1.414 177.567 176.094 0.098 0.000 1.093 127 V CA 0.122 62.459 62.300 0.061 0.000 1.016 127 V CB 1.259 33.113 31.823 0.052 0.000 1.096 127 V HN 2.263 nan 8.190 nan 0.000 0.452 128 G N 1.652 110.528 108.800 0.126 0.000 2.645 128 G HA2 -0.116 3.845 3.960 0.001 0.000 0.239 128 G HA3 -0.116 3.845 3.960 0.001 0.000 0.239 128 G C -0.369 174.646 174.900 0.193 0.000 1.331 128 G CA 0.298 45.524 45.100 0.210 0.000 0.890 128 G HN 1.157 nan 8.290 nan 0.000 0.572 129 R N -0.777 119.879 120.500 0.260 0.000 2.752 129 R HA 0.465 4.805 4.340 0.001 0.000 0.271 129 R C -2.930 173.413 176.300 0.071 0.000 1.026 129 R CA -1.620 54.510 56.100 0.051 0.000 0.901 129 R CB 1.542 31.734 30.300 -0.180 0.000 1.243 129 R HN 0.441 nan 8.270 nan 0.000 0.463 130 P HA -0.048 nan 4.420 nan 0.000 0.261 130 P C -1.205 176.259 177.300 0.274 0.000 1.173 130 P CA 0.107 63.283 63.100 0.126 0.000 0.760 130 P CB 0.374 32.083 31.700 0.015 0.000 0.783 131 L N 3.457 124.863 121.223 0.304 0.000 2.349 131 L HA 0.744 5.085 4.340 0.001 0.000 0.278 131 L C -0.886 175.969 176.870 -0.025 0.000 0.996 131 L CA -0.729 54.250 54.840 0.233 0.000 0.825 131 L CB 1.274 43.481 42.059 0.247 0.000 1.243 131 L HN 0.392 nan 8.230 nan 0.000 0.412 132 A N 4.695 127.322 122.820 -0.322 0.000 2.340 132 A HA 0.873 5.194 4.320 0.001 0.000 0.331 132 A C -0.908 176.489 177.584 -0.313 0.000 1.140 132 A CA -0.117 51.586 52.037 -0.558 0.000 0.801 132 A CB 1.651 19.833 19.000 -1.362 0.000 1.234 132 A HN 1.325 nan 8.150 nan 0.000 0.469 133 V N -0.429 119.365 119.914 -0.200 0.000 2.962 133 V HA 0.578 4.698 4.120 0.001 0.000 0.313 133 V C -0.409 175.706 176.094 0.035 0.000 1.099 133 V CA -0.915 61.368 62.300 -0.028 0.000 0.971 133 V CB 1.830 33.675 31.823 0.035 0.000 1.028 133 V HN 0.918 nan 8.190 nan 0.000 0.430 134 D N 3.272 123.764 120.400 0.153 0.000 2.382 134 D HA 0.283 4.923 4.640 0.001 0.000 0.245 134 D C -1.736 174.659 176.300 0.159 0.000 1.120 134 D CA -1.379 52.694 54.000 0.121 0.000 0.890 134 D CB 2.284 43.138 40.800 0.088 0.000 1.201 134 D HN 0.395 nan 8.370 nan 0.000 0.433 135 P HA -0.192 nan 4.420 nan 0.000 0.218 135 P C 1.091 178.449 177.300 0.097 0.000 1.146 135 P CA 1.049 64.202 63.100 0.088 0.000 0.820 135 P CB -0.191 31.549 31.700 0.066 0.000 0.778 136 Y N -1.095 119.156 120.300 -0.082 0.000 2.102 136 Y HA -0.265 4.286 4.550 0.001 0.000 0.280 136 Y C 1.894 177.636 175.900 -0.263 0.000 1.178 136 Y CA 1.688 59.654 58.100 -0.224 0.000 1.146 136 Y CB -1.052 37.185 38.460 -0.372 0.000 0.968 136 Y HN -0.042 nan 8.280 nan 0.000 0.504 137 W N 0.236 121.642 121.300 0.177 0.000 2.465 137 W HA -0.091 4.569 4.660 0.001 0.000 0.268 137 W C 1.952 178.414 176.519 -0.094 0.000 1.242 137 W CA 0.643 57.996 57.345 0.012 0.000 1.248 137 W CB -0.204 29.281 29.460 0.042 0.000 1.118 137 W HN 0.074 nan 8.180 nan 0.000 0.587 138 L N -0.103 121.185 121.223 0.108 0.000 2.465 138 L HA 0.044 4.385 4.340 0.001 0.000 0.224 138 L C 2.371 179.234 176.870 -0.012 0.000 1.145 138 L CA 0.892 55.751 54.840 0.031 0.000 0.834 138 L CB -1.031 41.038 42.059 0.017 0.000 0.944 138 L HN 0.114 nan 8.230 nan 0.000 0.451 139 G N -0.320 108.437 108.800 -0.073 0.000 2.712 139 G HA2 -0.085 3.876 3.960 0.001 0.000 0.212 139 G HA3 -0.085 3.876 3.960 0.001 0.000 0.212 139 G C 1.348 176.189 174.900 -0.100 0.000 1.142 139 G CA 0.184 45.218 45.100 -0.110 0.000 0.789 139 G HN 0.258 nan 8.290 nan 0.000 0.535 140 L N -0.661 120.527 121.223 -0.058 0.000 2.519 140 L HA 0.522 4.862 4.340 0.001 0.000 0.194 140 L C 0.659 177.558 176.870 0.049 0.000 1.072 140 L CA 0.298 55.136 54.840 -0.003 0.000 0.845 140 L CB 0.095 42.188 42.059 0.057 0.000 1.138 140 L HN -0.082 nan 8.230 nan 0.000 0.487 141 L N 3.144 124.415 121.223 0.079 0.000 2.325 141 L HA 0.304 4.644 4.340 0.001 0.000 0.284 141 L C -0.411 176.492 176.870 0.056 0.000 1.089 141 L CA -0.052 54.828 54.840 0.066 0.000 0.836 141 L CB -0.026 41.993 42.059 -0.066 0.000 1.184 141 L HN 0.286 nan 8.230 nan 0.000 0.444 142 K N 2.430 122.894 120.400 0.106 0.000 2.509 142 K HA 0.806 5.127 4.320 0.001 0.000 0.266 142 K C -0.917 175.784 176.600 0.168 0.000 0.987 142 K CA -1.005 55.347 56.287 0.107 0.000 0.868 142 K CB 1.672 34.215 32.500 0.071 0.000 1.421 142 K HN 0.328 nan 8.250 nan 0.000 0.444 143 A N 1.565 124.477 122.820 0.153 0.000 2.540 143 A HA 0.121 4.441 4.320 0.001 0.000 0.239 143 A C -0.537 177.171 177.584 0.207 0.000 1.061 143 A CA 0.514 52.649 52.037 0.163 0.000 0.758 143 A CB -0.285 18.784 19.000 0.115 0.000 0.991 143 A HN 0.755 nan 8.150 nan 0.000 0.502 144 H N 1.233 120.338 119.070 0.057 0.000 3.188 144 H HA 0.398 4.955 4.556 0.001 0.000 0.325 144 H C 0.748 176.087 175.328 0.018 0.000 1.033 144 H CA 0.420 56.490 56.048 0.036 0.000 1.443 144 H CB 0.679 30.464 29.762 0.038 0.000 1.968 144 H HN 1.653 nan 8.280 nan 0.000 0.449 145 G N 4.571 113.175 108.800 -0.327 0.000 2.660 145 G HA2 -0.399 3.562 3.960 0.001 0.000 0.321 145 G HA3 -0.399 3.562 3.960 0.001 0.000 0.321 145 G C 0.903 175.751 174.900 -0.088 0.000 1.246 145 G CA 0.823 45.782 45.100 -0.235 0.000 1.000 145 G HN 0.681 nan 8.290 nan 0.000 0.550 146 E N 0.442 120.604 120.200 -0.064 0.000 2.418 146 E HA 0.106 4.456 4.350 0.001 0.000 0.197 146 E C 0.905 177.491 176.600 -0.023 0.000 1.026 146 E CA 0.143 56.524 56.400 -0.031 0.000 0.862 146 E CB 0.060 29.739 29.700 -0.034 0.000 0.799 146 E HN 0.467 nan 8.360 nan 0.000 0.518 147 I N 2.136 122.696 120.570 -0.017 0.000 2.294 147 I HA 0.110 4.281 4.170 0.001 0.000 0.295 147 I C 0.332 176.492 176.117 0.072 0.000 1.098 147 I CA -0.575 60.720 61.300 -0.008 0.000 1.277 147 I CB 0.636 38.650 38.000 0.024 0.000 1.434 147 I HN -0.052 nan 8.210 nan 0.000 0.498 148 A N 8.605 131.476 122.820 0.085 0.000 2.304 148 A HA 0.454 4.775 4.320 0.001 0.000 0.271 148 A C -1.663 176.004 177.584 0.138 0.000 1.091 148 A CA -1.290 50.807 52.037 0.101 0.000 0.812 148 A CB 0.103 19.159 19.000 0.094 0.000 1.056 148 A HN 0.472 nan 8.150 nan 0.000 0.489 149 P HA -0.142 nan 4.420 nan 0.000 0.216 149 P C 0.768 178.147 177.300 0.133 0.000 1.150 149 P CA 1.483 64.651 63.100 0.114 0.000 0.837 149 P CB 0.188 31.936 31.700 0.081 0.000 0.786 150 E N -0.669 119.606 120.200 0.125 0.000 2.153 150 E HA -0.163 4.188 4.350 0.001 0.000 0.194 150 E C 1.660 178.379 176.600 0.198 0.000 0.988 150 E CA 1.123 57.602 56.400 0.131 0.000 0.811 150 E CB -0.841 28.921 29.700 0.103 0.000 0.746 150 E HN 0.316 nan 8.360 nan 0.000 0.466 151 D N -0.345 120.206 120.400 0.251 0.000 2.103 151 D HA -0.087 4.554 4.640 0.001 0.000 0.199 151 D C 1.967 178.624 176.300 0.595 0.000 0.978 151 D CA 0.781 55.017 54.000 0.394 0.000 0.829 151 D CB -0.231 40.736 40.800 0.277 0.000 0.981 151 D HN 0.042 nan 8.370 nan 0.000 0.464 152 V N 1.183 121.371 119.914 0.457 0.000 2.490 152 V HA -0.149 3.971 4.120 0.001 0.000 0.250 152 V C 2.449 178.615 176.094 0.120 0.000 1.061 152 V CA 1.898 64.364 62.300 0.277 0.000 1.064 152 V CB -0.899 31.028 31.823 0.174 0.000 0.670 152 V HN 0.246 nan 8.190 nan 0.000 0.461 153 G N -0.535 108.355 108.800 0.150 0.000 2.559 153 G HA2 -0.138 3.822 3.960 0.001 0.000 0.216 153 G HA3 -0.138 3.822 3.960 0.001 0.000 0.216 153 G C 1.443 176.405 174.900 0.104 0.000 1.126 153 G CA 0.306 45.465 45.100 0.099 0.000 0.778 153 G HN 0.506 nan 8.290 nan 0.000 0.543 154 L N -0.114 121.214 121.223 0.175 0.000 2.376 154 L HA 0.184 4.524 4.340 0.001 0.000 0.219 154 L C 0.854 177.777 176.870 0.088 0.000 1.133 154 L CA -0.000 54.951 54.840 0.186 0.000 0.816 154 L CB -0.214 42.056 42.059 0.352 0.000 0.933 154 L HN 0.123 nan 8.230 nan 0.000 0.449 155 L N 0.825 122.026 121.223 -0.037 0.000 2.319 155 L HA 0.206 4.546 4.340 0.001 0.000 0.280 155 L C 0.339 177.166 176.870 -0.073 0.000 1.099 155 L CA -0.085 54.670 54.840 -0.142 0.000 0.828 155 L CB 0.558 42.421 42.059 -0.327 0.000 1.150 155 L HN 0.113 nan 8.230 nan 0.000 0.442 156 R N 2.085 122.545 120.500 -0.067 0.000 2.500 156 R HA 0.584 4.924 4.340 0.001 0.000 0.277 156 R C -0.863 175.356 176.300 -0.134 0.000 1.026 156 R CA -0.756 55.305 56.100 -0.064 0.000 1.058 156 R CB 1.791 32.086 30.300 -0.009 0.000 1.078 156 R HN 0.320 nan 8.270 nan 0.000 0.509 157 V N 2.636 122.491 119.914 -0.099 0.000 2.398 157 V HA 0.307 4.427 4.120 0.001 0.000 0.286 157 V C -0.441 175.581 176.094 -0.121 0.000 1.026 157 V CA -0.661 61.582 62.300 -0.094 0.000 0.868 157 V CB 1.841 33.643 31.823 -0.036 0.000 0.982 157 V HN 0.420 nan 8.190 nan 0.000 0.443 158 V N 4.400 124.229 119.914 -0.142 0.000 2.376 158 V HA 0.561 4.681 4.120 0.001 0.000 0.287 158 V C 0.646 176.733 176.094 -0.012 0.000 1.015 158 V CA 0.247 62.464 62.300 -0.139 0.000 0.834 158 V CB 1.381 33.033 31.823 -0.284 0.000 1.001 158 V HN 0.990 nan 8.190 nan 0.000 0.428 159 A N 3.953 126.792 122.820 0.033 0.000 2.324 159 A HA 0.483 4.804 4.320 0.001 0.000 0.220 159 A C 0.403 178.100 177.584 0.189 0.000 1.209 159 A CA 0.636 52.740 52.037 0.112 0.000 0.918 159 A CB 0.098 19.141 19.000 0.072 0.000 0.959 159 A HN 0.833 nan 8.150 nan 0.000 0.507 160 D N -2.802 117.683 120.400 0.143 0.000 2.692 160 D HA 0.194 4.834 4.640 0.001 0.000 0.303 160 D C 0.162 176.468 176.300 0.011 0.000 1.278 160 D CA -0.414 53.699 54.000 0.188 0.000 0.852 160 D CB -0.155 40.716 40.800 0.118 0.000 1.375 160 D HN -0.088 nan 8.370 nan 0.000 0.453 161 E N -0.613 119.620 120.200 0.055 0.000 2.085 161 E HA -0.189 4.161 4.350 0.001 0.000 0.194 161 E C 1.250 177.795 176.600 -0.093 0.000 0.994 161 E CA 1.272 57.623 56.400 -0.083 0.000 0.801 161 E CB 0.057 29.780 29.700 0.038 0.000 0.743 161 E HN 0.401 nan 8.360 nan 0.000 0.453 162 E N 0.967 121.147 120.200 -0.033 0.000 2.077 162 E HA -0.176 4.175 4.350 0.001 0.000 0.193 162 E C 1.719 178.294 176.600 -0.040 0.000 0.989 162 E CA 0.944 57.328 56.400 -0.027 0.000 0.800 162 E CB -0.277 29.420 29.700 -0.004 0.000 0.746 162 E HN 0.272 nan 8.360 nan 0.000 0.452 163 D N 0.586 120.956 120.400 -0.049 0.000 2.117 163 D HA -0.140 4.501 4.640 0.001 0.000 0.197 163 D C 2.080 178.335 176.300 -0.075 0.000 0.987 163 D CA 0.499 54.468 54.000 -0.051 0.000 0.829 163 D CB -0.317 40.448 40.800 -0.058 0.000 0.961 163 D HN 0.076 nan 8.370 nan 0.000 0.460 164 L N 1.245 122.360 121.223 -0.181 0.000 2.012 164 L HA -0.150 4.190 4.340 0.001 0.000 0.210 164 L C 2.200 179.007 176.870 -0.106 0.000 1.073 164 L CA 1.715 56.421 54.840 -0.223 0.000 0.748 164 L CB -0.324 41.435 42.059 -0.501 0.000 0.891 164 L HN -0.117 nan 8.230 nan 0.000 0.431 165 R N -0.838 119.601 120.500 -0.102 0.000 2.083 165 R HA -0.147 4.193 4.340 0.001 0.000 0.237 165 R C 2.353 178.633 176.300 -0.033 0.000 1.137 165 R CA 1.801 57.864 56.100 -0.061 0.000 0.951 165 R CB -0.405 29.872 30.300 -0.039 0.000 0.851 165 R HN 0.419 nan 8.270 nan 0.000 0.434 166 R N -0.382 120.112 120.500 -0.011 0.000 2.081 166 R HA -0.141 4.200 4.340 0.001 0.000 0.235 166 R C 2.177 178.491 176.300 0.023 0.000 1.131 166 R CA 1.412 57.516 56.100 0.007 0.000 0.960 166 R CB -0.434 29.877 30.300 0.018 0.000 0.856 166 R HN 0.183 nan 8.270 nan 0.000 0.436 167 F N 1.763 121.639 119.950 -0.123 0.000 2.075 167 F HA -0.153 4.374 4.527 0.001 0.000 0.297 167 F C 1.958 177.652 175.800 -0.178 0.000 1.113 167 F CA 1.395 59.309 58.000 -0.144 0.000 1.218 167 F CB -0.382 38.511 39.000 -0.178 0.000 0.984 167 F HN -0.122 nan 8.300 nan 0.000 0.472 168 L N 0.100 121.165 121.223 -0.264 0.000 2.042 168 L HA -0.230 4.110 4.340 0.001 0.000 0.210 168 L C 2.533 179.279 176.870 -0.206 0.000 1.076 168 L CA 1.591 56.145 54.840 -0.477 0.000 0.749 168 L CB -0.643 41.134 42.059 -0.469 0.000 0.893 168 L HN 0.062 nan 8.230 nan 0.000 0.432 169 R N -0.366 120.082 120.500 -0.086 0.000 2.280 169 R HA -0.073 4.268 4.340 0.001 0.000 0.207 169 R C 2.238 178.503 176.300 -0.058 0.000 1.043 169 R CA 1.184 57.276 56.100 -0.013 0.000 1.006 169 R CB -0.219 30.079 30.300 -0.004 0.000 0.885 169 R HN 0.449 nan 8.270 nan 0.000 0.467 170 S N -0.307 115.306 115.700 -0.145 0.000 2.548 170 S HA 0.131 4.601 4.470 0.001 0.000 0.215 170 S C 0.970 175.454 174.600 -0.192 0.000 0.976 170 S CA -0.314 57.797 58.200 -0.148 0.000 0.908 170 S CB 0.057 63.172 63.200 -0.142 0.000 0.781 170 S HN 0.050 nan 8.310 nan 0.000 0.519 171 L N 0.000 121.081 121.223 -0.237 0.000 2.949 171 L HA 0.000 4.340 4.340 0.001 0.000 0.249 171 L CA 0.000 54.717 54.840 -0.206 0.000 0.813 171 L CB 0.000 41.922 42.059 -0.228 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502