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 1feu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGLMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVPPEDV EKLAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.381 32.600 -0.365 0.000 1.302 2 E N 2.081 122.069 120.200 -0.353 0.000 2.343 2 E HA 0.771 5.121 4.350 -0.001 0.000 0.270 2 E C -1.857 174.440 176.600 -0.504 0.000 0.895 2 E CA -0.507 55.772 56.400 -0.202 0.000 0.767 2 E CB 1.843 31.501 29.700 -0.070 0.000 1.248 2 E HN 0.616 nan 8.360 nan 0.000 0.440 3 Y N 0.397 120.698 120.300 0.003 0.000 2.633 3 Y HA 0.555 5.104 4.550 -0.000 0.000 0.339 3 Y C -0.041 175.851 175.900 -0.013 0.000 1.045 3 Y CA -1.002 57.092 58.100 -0.010 0.000 1.098 3 Y CB 1.612 40.070 38.460 -0.003 0.000 1.296 3 Y HN 0.355 nan 8.280 nan 0.000 0.494 4 R N 1.132 121.712 120.500 0.133 0.000 2.803 4 R HA 0.842 5.182 4.340 -0.001 0.000 0.276 4 R C -2.301 174.018 176.300 0.030 0.000 0.978 4 R CA -0.914 55.210 56.100 0.040 0.000 0.939 4 R CB 1.902 32.198 30.300 -0.006 0.000 1.179 4 R HN 0.697 nan 8.270 nan 0.000 0.472 5 L N 1.730 122.927 121.223 -0.044 0.000 2.592 5 L HA 0.384 4.723 4.340 -0.001 0.000 0.258 5 L C -1.574 175.178 176.870 -0.197 0.000 0.926 5 L CA -0.390 54.408 54.840 -0.070 0.000 0.885 5 L CB 2.055 44.102 42.059 -0.019 0.000 1.380 5 L HN 0.578 nan 8.230 nan 0.000 0.415 6 K N 3.134 123.401 120.400 -0.222 0.000 2.297 6 K HA 0.785 5.104 4.320 -0.001 0.000 0.286 6 K C -0.660 175.519 176.600 -0.701 0.000 1.053 6 K CA -0.066 55.959 56.287 -0.436 0.000 0.940 6 K CB 1.222 33.511 32.500 -0.352 0.000 1.019 6 K HN 0.695 nan 8.250 nan 0.000 0.475 7 A N 3.561 125.845 122.820 -0.892 0.000 2.374 7 A HA 0.695 5.015 4.320 -0.001 0.000 0.317 7 A C -1.562 175.305 177.584 -1.195 0.000 1.094 7 A CA -0.673 50.808 52.037 -0.927 0.000 0.765 7 A CB 0.657 19.244 19.000 -0.688 0.000 1.268 7 A HN 0.644 nan 8.150 nan 0.000 0.438 8 Y N -0.404 119.466 120.300 -0.717 0.000 2.512 8 Y HA 0.557 5.107 4.550 -0.001 0.000 0.348 8 Y C -0.570 175.044 175.900 -0.477 0.000 0.990 8 Y CA -0.806 56.898 58.100 -0.660 0.000 1.033 8 Y CB 1.125 39.138 38.460 -0.745 0.000 1.259 8 Y HN 0.649 nan 8.280 nan 0.000 0.461 9 Y N 1.719 122.060 120.300 0.069 0.000 2.296 9 Y HA 0.502 5.051 4.550 -0.001 0.000 0.343 9 Y C 0.468 176.517 175.900 0.248 0.000 1.292 9 Y CA -0.725 57.446 58.100 0.118 0.000 1.490 9 Y CB 0.710 39.222 38.460 0.086 0.000 1.359 9 Y HN 0.572 nan 8.280 nan 0.000 0.599 10 R N -0.502 120.241 120.500 0.404 0.000 2.680 10 R HA 0.535 4.875 4.340 -0.001 0.000 0.269 10 R C -0.924 175.489 176.300 0.189 0.000 1.026 10 R CA -0.794 55.484 56.100 0.297 0.000 0.889 10 R CB 2.020 32.503 30.300 0.306 0.000 1.241 10 R HN 0.491 nan 8.270 nan 0.000 0.463 11 E N 1.473 121.749 120.200 0.126 0.000 3.555 11 E HA 0.198 4.548 4.350 -0.001 0.000 0.187 11 E C 1.416 178.051 176.600 0.058 0.000 1.267 11 E CA 0.846 57.296 56.400 0.083 0.000 1.353 11 E CB -0.140 29.598 29.700 0.062 0.000 2.031 11 E HN 0.774 nan 8.360 nan 0.000 0.522 12 G N 2.245 111.071 108.800 0.042 0.000 2.494 12 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.216 12 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.216 12 G C 0.319 175.228 174.900 0.015 0.000 1.140 12 G CA 0.093 45.208 45.100 0.025 0.000 0.801 12 G HN 0.156 nan 8.290 nan 0.000 0.536 13 E N 1.796 122.002 120.200 0.010 0.000 2.729 13 E HA 0.016 4.365 4.350 -0.001 0.000 0.246 13 E C -0.580 176.008 176.600 -0.019 0.000 0.984 13 E CA 0.169 56.556 56.400 -0.020 0.000 0.951 13 E CB 0.530 30.195 29.700 -0.057 0.000 0.914 13 E HN -0.053 nan 8.360 nan 0.000 0.509 14 K N 5.029 125.415 120.400 -0.023 0.000 2.436 14 K HA 0.072 4.392 4.320 -0.001 0.000 0.275 14 K C -1.616 174.969 176.600 -0.024 0.000 0.999 14 K CA -1.697 54.581 56.287 -0.016 0.000 0.980 14 K CB 0.025 32.515 32.500 -0.017 0.000 0.919 14 K HN 0.240 nan 8.250 nan 0.000 0.484 15 P HA -0.220 nan 4.420 nan 0.000 0.215 15 P C 0.869 178.159 177.300 -0.016 0.000 1.157 15 P CA 1.482 64.581 63.100 -0.002 0.000 0.868 15 P CB 0.149 31.860 31.700 0.018 0.000 0.788 16 S N -0.510 115.181 115.700 -0.015 0.000 2.400 16 S HA -0.159 4.311 4.470 -0.001 0.000 0.232 16 S C 2.087 176.671 174.600 -0.027 0.000 1.025 16 S CA 1.293 59.482 58.200 -0.017 0.000 0.993 16 S CB -1.470 61.722 63.200 -0.013 0.000 0.808 16 S HN 0.124 nan 8.310 nan 0.000 0.478 17 A N 2.019 124.817 122.820 -0.036 0.000 1.897 17 A HA 0.214 4.534 4.320 -0.001 0.000 0.215 17 A C 2.314 179.855 177.584 -0.071 0.000 1.181 17 A CA 1.175 53.183 52.037 -0.048 0.000 0.620 17 A CB -0.805 18.164 19.000 -0.051 0.000 0.821 17 A HN 0.505 nan 8.150 nan 0.000 0.443 18 L N -0.812 120.355 121.223 -0.094 0.000 1.989 18 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 18 L C 2.918 179.738 176.870 -0.084 0.000 1.071 18 L CA 1.651 56.404 54.840 -0.144 0.000 0.749 18 L CB -0.524 41.430 42.059 -0.175 0.000 0.890 18 L HN 0.368 nan 8.230 nan 0.000 0.431 19 R N -0.371 120.102 120.500 -0.045 0.000 2.091 19 R HA -0.220 4.120 4.340 -0.001 0.000 0.238 19 R C 2.402 178.691 176.300 -0.017 0.000 1.136 19 R CA 1.559 57.647 56.100 -0.020 0.000 0.959 19 R CB -0.427 29.867 30.300 -0.010 0.000 0.856 19 R HN 0.266 nan 8.270 nan 0.000 0.437 20 R N 0.596 121.081 120.500 -0.024 0.000 2.105 20 R HA -0.083 4.256 4.340 -0.001 0.000 0.239 20 R C 1.582 177.869 176.300 -0.021 0.000 1.135 20 R CA 1.521 57.610 56.100 -0.019 0.000 0.967 20 R CB -0.122 30.164 30.300 -0.023 0.000 0.861 20 R HN 0.208 nan 8.270 nan 0.000 0.442 21 A N -0.479 122.318 122.820 -0.038 0.000 2.310 21 A HA 0.260 4.579 4.320 -0.001 0.000 0.230 21 A C 1.139 178.711 177.584 -0.019 0.000 1.294 21 A CA 0.548 52.561 52.037 -0.040 0.000 0.898 21 A CB -0.543 18.412 19.000 -0.076 0.000 0.917 21 A HN 0.534 nan 8.150 nan 0.000 0.491 22 G N -0.606 108.193 108.800 -0.001 0.000 2.168 22 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.263 22 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.263 22 G C 0.220 175.152 174.900 0.053 0.000 0.977 22 G CA 0.739 45.856 45.100 0.027 0.000 0.659 22 G HN 0.453 nan 8.290 nan 0.000 0.533 23 K N -0.506 119.913 120.400 0.031 0.000 2.098 23 K HA 0.701 5.021 4.320 -0.001 0.000 0.258 23 K C -0.254 176.384 176.600 0.064 0.000 0.973 23 K CA -1.235 55.105 56.287 0.089 0.000 0.898 23 K CB 1.953 34.451 32.500 -0.004 0.000 1.057 23 K HN 0.295 nan 8.250 nan 0.000 0.447 24 L N 3.745 125.031 121.223 0.106 0.000 2.276 24 L HA 0.405 4.745 4.340 -0.001 0.000 0.286 24 L C -2.603 174.289 176.870 0.036 0.000 1.024 24 L CA -1.910 52.935 54.840 0.009 0.000 0.826 24 L CB 1.257 43.249 42.059 -0.112 0.000 1.211 24 L HN 0.309 nan 8.230 nan 0.000 0.422 25 P HA 0.563 nan 4.420 nan 0.000 0.272 25 P C -0.364 176.912 177.300 -0.040 0.000 1.230 25 P CA -0.221 62.930 63.100 0.085 0.000 0.788 25 P CB 1.043 32.811 31.700 0.115 0.000 0.949 26 G N 0.038 108.836 108.800 -0.004 0.000 2.427 26 G HA2 0.580 4.539 3.960 -0.001 0.000 0.306 26 G HA3 0.580 4.539 3.960 -0.001 0.000 0.306 26 G C -2.134 172.790 174.900 0.039 0.000 1.280 26 G CA -0.563 44.353 45.100 -0.306 0.000 0.837 26 G HN 0.733 nan 8.290 nan 0.000 0.482 27 L N -1.598 119.648 121.223 0.038 0.000 2.653 27 L HA 0.869 5.208 4.340 -0.001 0.000 0.257 27 L C -1.101 175.855 176.870 0.143 0.000 0.969 27 L CA -1.218 53.736 54.840 0.191 0.000 0.869 27 L CB 2.104 44.344 42.059 0.302 0.000 1.439 27 L HN 0.957 nan 8.230 nan 0.000 0.414 28 M N 2.315 122.004 119.600 0.148 0.000 2.528 28 M HA 0.828 5.307 4.480 -0.001 0.000 0.321 28 M C -1.464 174.877 176.300 0.069 0.000 1.153 28 M CA -0.606 54.707 55.300 0.022 0.000 0.951 28 M CB 1.885 34.526 32.600 0.068 0.000 1.705 28 M HN 0.710 nan 8.290 nan 0.000 0.451 29 Y N -0.500 119.930 120.300 0.216 0.000 2.779 29 Y HA 0.832 5.381 4.550 -0.001 0.000 0.340 29 Y C -1.798 174.226 175.900 0.207 0.000 1.252 29 Y CA -1.645 56.571 58.100 0.193 0.000 1.072 29 Y CB 0.685 39.262 38.460 0.196 0.000 1.343 29 Y HN 1.058 nan 8.280 nan 0.000 0.450 30 N N -1.520 117.472 118.700 0.487 0.000 3.356 30 N HA 0.188 4.928 4.740 -0.001 0.000 0.246 30 N C -0.246 175.391 175.510 0.211 0.000 1.480 30 N CA -0.786 52.473 53.050 0.348 0.000 0.877 30 N CB 0.664 39.121 38.487 -0.049 0.000 1.431 30 N HN 0.821 nan 8.380 nan 0.000 0.500 31 R N -1.210 119.335 120.500 0.076 0.000 2.371 31 R HA -0.109 4.231 4.340 -0.001 0.000 0.226 31 R C 0.045 176.209 176.300 -0.227 0.000 1.132 31 R CA 1.367 57.403 56.100 -0.107 0.000 1.027 31 R CB -0.674 29.489 30.300 -0.228 0.000 0.848 31 R HN 0.582 nan 8.270 nan 0.000 0.479 32 H N 0.178 119.299 119.070 0.086 0.000 2.501 32 H HA 0.230 4.785 4.556 -0.001 0.000 0.281 32 H C 0.631 176.002 175.328 0.071 0.000 0.988 32 H CA 0.545 56.630 56.048 0.061 0.000 1.232 32 H CB 0.351 30.136 29.762 0.037 0.000 1.455 32 H HN 0.182 nan 8.280 nan 0.000 0.501 33 L N -0.758 120.598 121.223 0.221 0.000 2.283 33 L HA 0.613 4.953 4.340 -0.001 0.000 0.259 33 L C -0.464 176.537 176.870 0.219 0.000 1.027 33 L CA -0.941 54.007 54.840 0.180 0.000 0.828 33 L CB 1.821 43.970 42.059 0.150 0.000 1.380 33 L HN -0.105 nan 8.230 nan 0.000 0.425 34 N N 0.837 119.655 118.700 0.197 0.000 2.648 34 N HA 0.404 5.143 4.740 -0.001 0.000 0.272 34 N C -1.880 173.744 175.510 0.190 0.000 1.118 34 N CA -0.416 52.779 53.050 0.243 0.000 0.973 34 N CB 1.771 40.378 38.487 0.200 0.000 1.565 34 N HN 0.696 nan 8.380 nan 0.000 0.542 35 R N 2.245 122.878 120.500 0.222 0.000 2.604 35 R HA 0.354 4.693 4.340 -0.001 0.000 0.281 35 R C -0.508 175.944 176.300 0.255 0.000 1.020 35 R CA -0.651 55.578 56.100 0.216 0.000 0.899 35 R CB 1.847 32.310 30.300 0.272 0.000 1.205 35 R HN 0.461 nan 8.270 nan 0.000 0.450 36 K N 1.808 122.350 120.400 0.236 0.000 2.322 36 K HA 0.355 4.675 4.320 -0.001 0.000 0.283 36 K C 0.519 177.290 176.600 0.285 0.000 1.042 36 K CA -0.345 56.085 56.287 0.239 0.000 0.958 36 K CB 1.035 33.653 32.500 0.198 0.000 0.984 36 K HN 0.463 nan 8.250 nan 0.000 0.473 37 V N 0.271 120.325 119.914 0.233 0.000 3.103 37 V HA 0.737 4.857 4.120 -0.001 0.000 0.311 37 V C -1.646 174.586 176.094 0.230 0.000 1.322 37 V CA -0.943 61.459 62.300 0.170 0.000 1.063 37 V CB 1.603 33.409 31.823 -0.028 0.000 1.090 37 V HN 0.868 nan 8.190 nan 0.000 0.462 38 Y N 0.076 120.414 120.300 0.063 0.000 2.656 38 Y HA 0.932 5.482 4.550 -0.001 0.000 0.334 38 Y C -1.123 174.829 175.900 0.087 0.000 1.179 38 Y CA -0.668 57.474 58.100 0.070 0.000 1.050 38 Y CB 1.405 39.920 38.460 0.091 0.000 1.308 38 Y HN 1.459 nan 8.280 nan 0.000 0.456 39 V N -1.215 118.818 119.914 0.198 0.000 3.147 39 V HA 0.483 4.602 4.120 -0.001 0.000 0.306 39 V C -1.049 175.201 176.094 0.260 0.000 1.209 39 V CA -0.857 61.513 62.300 0.116 0.000 1.023 39 V CB 1.917 33.770 31.823 0.049 0.000 1.059 39 V HN 1.075 nan 8.190 nan 0.000 0.435 40 D N 1.302 121.852 120.400 0.251 0.000 2.425 40 D HA 0.062 4.702 4.640 -0.001 0.000 0.247 40 D C 0.837 177.256 176.300 0.198 0.000 1.147 40 D CA -0.211 53.923 54.000 0.224 0.000 0.879 40 D CB 1.804 42.723 40.800 0.198 0.000 1.179 40 D HN 0.700 nan 8.370 nan 0.000 0.456 41 L N 5.151 126.471 121.223 0.161 0.000 2.042 41 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 41 L C 2.196 179.183 176.870 0.196 0.000 1.076 41 L CA 1.518 56.459 54.840 0.167 0.000 0.749 41 L CB -0.344 41.779 42.059 0.107 0.000 0.893 41 L HN 0.472 nan 8.230 nan 0.000 0.432 42 V N -0.326 119.674 119.914 0.143 0.000 2.343 42 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 42 V C 2.476 178.643 176.094 0.122 0.000 1.051 42 V CA 2.019 64.389 62.300 0.117 0.000 1.036 42 V CB -0.726 31.149 31.823 0.087 0.000 0.654 42 V HN 0.500 nan 8.190 nan 0.000 0.451 43 E N -0.426 119.856 120.200 0.138 0.000 2.038 43 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 43 E C 2.079 178.762 176.600 0.139 0.000 1.000 43 E CA 1.810 58.284 56.400 0.124 0.000 0.803 43 E CB -0.309 29.468 29.700 0.128 0.000 0.750 43 E HN 0.591 nan 8.360 nan 0.000 0.448 44 F N 2.606 122.599 119.950 0.072 0.000 2.046 44 F HA -0.250 4.277 4.527 -0.001 0.000 0.297 44 F C 1.919 177.782 175.800 0.106 0.000 1.123 44 F CA 1.832 59.884 58.000 0.086 0.000 1.199 44 F CB -0.246 38.791 39.000 0.062 0.000 0.972 44 F HN -0.094 nan 8.300 nan 0.000 0.474 45 D N 0.437 120.908 120.400 0.119 0.000 2.133 45 D HA -0.250 4.390 4.640 -0.001 0.000 0.195 45 D C 2.237 178.511 176.300 -0.042 0.000 0.997 45 D CA 1.622 55.647 54.000 0.041 0.000 0.840 45 D CB -0.416 40.458 40.800 0.123 0.000 0.947 45 D HN 0.359 nan 8.370 nan 0.000 0.452 46 K N 0.475 120.866 120.400 -0.015 0.000 2.002 46 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 46 K C 2.106 178.654 176.600 -0.087 0.000 1.048 46 K CA 0.935 57.207 56.287 -0.025 0.000 0.930 46 K CB 0.002 32.511 32.500 0.015 0.000 0.714 46 K HN -0.070 nan 8.250 nan 0.000 0.438 47 V N 0.809 120.653 119.914 -0.117 0.000 2.307 47 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 47 V C 2.086 177.968 176.094 -0.352 0.000 1.045 47 V CA 1.758 63.944 62.300 -0.190 0.000 1.024 47 V CB -0.601 31.167 31.823 -0.093 0.000 0.651 47 V HN 0.323 nan 8.190 nan 0.000 0.449 48 F N 1.321 120.896 119.950 -0.625 0.000 2.216 48 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 48 F C 2.541 178.111 175.800 -0.382 0.000 1.085 48 F CA 1.857 59.476 58.000 -0.636 0.000 1.326 48 F CB -0.356 37.995 39.000 -1.083 0.000 1.027 48 F HN -0.023 nan 8.300 nan 0.000 0.497 49 R N -0.316 120.003 120.500 -0.302 0.000 2.193 49 R HA -0.153 4.187 4.340 -0.001 0.000 0.229 49 R C 1.683 177.813 176.300 -0.283 0.000 1.110 49 R CA 1.462 57.406 56.100 -0.259 0.000 0.988 49 R CB -0.025 30.201 30.300 -0.122 0.000 0.871 49 R HN 0.321 nan 8.270 nan 0.000 0.458 50 Q N -1.216 118.367 119.800 -0.362 0.000 2.390 50 Q HA 0.166 4.506 4.340 -0.001 0.000 0.216 50 Q C 1.711 177.452 176.000 -0.432 0.000 0.916 50 Q CA 1.112 56.707 55.803 -0.346 0.000 0.911 50 Q CB 0.403 28.945 28.738 -0.327 0.000 1.035 50 Q HN 0.347 nan 8.270 nan 0.000 0.541 51 A N 0.622 123.030 122.820 -0.686 0.000 1.911 51 A HA 0.119 4.439 4.320 -0.001 0.000 0.212 51 A C 1.346 178.796 177.584 -0.224 0.000 1.189 51 A CA 1.194 53.021 52.037 -0.349 0.000 0.639 51 A CB -0.128 18.618 19.000 -0.424 0.000 0.839 51 A HN 0.255 nan 8.150 nan 0.000 0.449 52 S N -1.082 114.223 115.700 -0.658 0.000 3.762 52 S HA -0.289 4.181 4.470 -0.001 0.000 0.627 52 S C 0.798 175.168 174.600 -0.383 0.000 2.389 52 S CA 1.894 59.497 58.200 -0.996 0.000 3.978 52 S CB -1.732 61.114 63.200 -0.589 0.000 0.234 52 S HN 1.488 nan 8.310 nan 0.000 0.960 53 I N -0.676 119.625 120.570 -0.448 0.000 3.927 53 I HA 0.480 4.649 4.170 -0.001 0.000 0.332 53 I C 0.997 176.925 176.117 -0.315 0.000 1.485 53 I CA -0.199 60.953 61.300 -0.246 0.000 1.131 53 I CB -0.050 37.829 38.000 -0.202 0.000 1.092 53 I HN 0.472 nan 8.210 nan 0.000 0.410 54 H N -0.224 118.801 119.070 -0.075 0.000 2.750 54 H HA 0.386 4.941 4.556 -0.001 0.000 0.263 54 H C 0.083 175.222 175.328 -0.315 0.000 0.964 54 H CA 0.184 56.110 56.048 -0.202 0.000 1.205 54 H CB 0.352 29.909 29.762 -0.342 0.000 1.454 54 H HN 0.425 nan 8.280 nan 0.000 0.503 55 H N 0.345 119.526 119.070 0.186 0.000 2.621 55 H HA 0.273 4.828 4.556 -0.001 0.000 0.360 55 H C -0.127 175.325 175.328 0.207 0.000 1.163 55 H CA -0.831 55.348 56.048 0.219 0.000 1.194 55 H CB 2.525 32.494 29.762 0.345 0.000 1.649 55 H HN -0.173 nan 8.280 nan 0.000 0.532 56 V N 3.896 124.005 119.914 0.325 0.000 2.521 56 V HA 0.058 4.177 4.120 -0.001 0.000 0.286 56 V C 0.792 177.044 176.094 0.262 0.000 1.034 56 V CA 0.063 62.503 62.300 0.233 0.000 1.045 56 V CB 0.011 31.924 31.823 0.151 0.000 0.974 56 V HN 0.455 nan 8.190 nan 0.000 0.480 57 I N 5.423 126.126 120.570 0.221 0.000 2.339 57 I HA 0.322 4.492 4.170 -0.001 0.000 0.290 57 I C -0.293 175.871 176.117 0.078 0.000 0.994 57 I CA -0.622 60.795 61.300 0.196 0.000 1.191 57 I CB 1.800 39.938 38.000 0.230 0.000 1.343 57 I HN 0.274 nan 8.210 nan 0.000 0.458 58 V N 7.685 127.621 119.914 0.037 0.000 2.385 58 V HA 0.258 4.378 4.120 -0.001 0.000 0.269 58 V C 0.285 176.311 176.094 -0.112 0.000 1.043 58 V CA -0.449 61.828 62.300 -0.038 0.000 0.906 58 V CB 1.194 32.998 31.823 -0.032 0.000 0.995 58 V HN 0.473 nan 8.190 nan 0.000 0.467 59 L N 5.463 126.571 121.223 -0.193 0.000 2.278 59 L HA 0.398 4.737 4.340 -0.001 0.000 0.287 59 L C 0.576 177.286 176.870 -0.267 0.000 1.072 59 L CA -0.137 54.521 54.840 -0.304 0.000 0.819 59 L CB 0.610 42.398 42.059 -0.452 0.000 1.176 59 L HN 0.617 nan 8.230 nan 0.000 0.435 60 E N 5.334 125.368 120.200 -0.277 0.000 2.052 60 E HA 0.298 4.648 4.350 -0.001 0.000 0.283 60 E C -0.660 175.733 176.600 -0.344 0.000 1.071 60 E CA -0.278 55.975 56.400 -0.246 0.000 0.851 60 E CB 1.021 30.601 29.700 -0.200 0.000 1.066 60 E HN 0.472 nan 8.360 nan 0.000 0.396 61 L N 4.335 125.381 121.223 -0.295 0.000 2.399 61 L HA 0.191 4.531 4.340 -0.001 0.000 0.266 61 L C -1.425 175.321 176.870 -0.207 0.000 1.114 61 L CA -1.960 52.668 54.840 -0.353 0.000 0.804 61 L CB 0.576 42.441 42.059 -0.323 0.000 1.146 61 L HN 0.237 nan 8.230 nan 0.000 0.451 62 P HA -0.207 nan 4.420 nan 0.000 0.216 62 P C 0.308 177.632 177.300 0.040 0.000 1.154 62 P CA 1.271 64.378 63.100 0.011 0.000 0.865 62 P CB -0.074 31.691 31.700 0.109 0.000 0.789 63 D N -1.657 118.785 120.400 0.071 0.000 2.403 63 D HA 0.115 4.755 4.640 -0.001 0.000 0.260 63 D C 1.380 177.696 176.300 0.027 0.000 1.243 63 D CA 0.686 54.729 54.000 0.072 0.000 0.918 63 D CB -1.412 39.459 40.800 0.118 0.000 0.939 63 D HN 0.237 nan 8.370 nan 0.000 0.507 64 G N -0.423 108.377 108.800 -0.001 0.000 2.228 64 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.270 64 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.270 64 G C 0.238 175.121 174.900 -0.029 0.000 0.976 64 G CA 0.538 45.628 45.100 -0.016 0.000 0.636 64 G HN 0.646 nan 8.290 nan 0.000 0.542 65 Q N 0.473 120.257 119.800 -0.026 0.000 2.354 65 Q HA 0.579 4.918 4.340 -0.001 0.000 0.244 65 Q C -0.504 175.454 176.000 -0.071 0.000 0.969 65 Q CA 0.074 55.857 55.803 -0.032 0.000 0.885 65 Q CB 0.594 29.330 28.738 -0.003 0.000 1.241 65 Q HN 0.242 nan 8.270 nan 0.000 0.461 66 S N 3.208 118.868 115.700 -0.067 0.000 2.532 66 S HA 0.545 5.015 4.470 -0.001 0.000 0.299 66 S C -0.992 173.560 174.600 -0.081 0.000 1.105 66 S CA -0.659 57.487 58.200 -0.089 0.000 1.018 66 S CB 0.880 64.037 63.200 -0.073 0.000 1.021 66 S HN 0.538 nan 8.310 nan 0.000 0.483 67 L N 4.664 125.823 121.223 -0.107 0.000 2.356 67 L HA 0.501 4.841 4.340 -0.001 0.000 0.277 67 L C -2.396 174.423 176.870 -0.085 0.000 0.996 67 L CA -2.344 52.442 54.840 -0.091 0.000 0.822 67 L CB 2.326 44.325 42.059 -0.099 0.000 1.256 67 L HN 0.365 nan 8.230 nan 0.000 0.413 68 P HA 0.147 nan 4.420 nan 0.000 0.281 68 P C -0.655 176.634 177.300 -0.018 0.000 1.286 68 P CA -0.035 63.050 63.100 -0.025 0.000 0.772 68 P CB 1.122 32.812 31.700 -0.016 0.000 0.862 69 T N 1.423 115.991 114.554 0.024 0.000 2.858 69 T HA 0.720 5.070 4.350 -0.001 0.000 0.285 69 T C -0.981 173.825 174.700 0.176 0.000 1.052 69 T CA -0.896 61.252 62.100 0.081 0.000 1.009 69 T CB 1.346 70.284 68.868 0.118 0.000 1.241 69 T HN 0.155 nan 8.240 nan 0.000 0.542 70 L N 1.050 122.417 121.223 0.240 0.000 2.436 70 L HA 0.603 4.943 4.340 -0.001 0.000 0.268 70 L C -0.715 176.314 176.870 0.264 0.000 0.974 70 L CA -0.794 54.200 54.840 0.258 0.000 0.826 70 L CB 2.348 44.567 42.059 0.268 0.000 1.291 70 L HN 0.735 nan 8.230 nan 0.000 0.406 71 V N 5.468 125.518 119.914 0.227 0.000 2.479 71 V HA 0.237 4.356 4.120 -0.001 0.000 0.281 71 V C 1.241 177.374 176.094 0.065 0.000 1.031 71 V CA -0.177 62.180 62.300 0.095 0.000 1.038 71 V CB 0.744 32.690 31.823 0.204 0.000 0.981 71 V HN 0.691 nan 8.190 nan 0.000 0.478 72 R N 2.737 123.230 120.500 -0.011 0.000 2.265 72 R HA 0.261 4.600 4.340 -0.001 0.000 0.194 72 R C 0.483 176.777 176.300 -0.010 0.000 0.931 72 R CA 0.400 56.510 56.100 0.017 0.000 1.032 72 R CB 0.497 30.820 30.300 0.039 0.000 0.980 72 R HN 0.834 nan 8.270 nan 0.000 0.497 73 Q N -0.864 118.892 119.800 -0.075 0.000 2.594 73 Q HA 0.274 4.613 4.340 -0.001 0.000 0.278 73 Q C -1.999 173.902 176.000 -0.165 0.000 0.961 73 Q CA -0.447 55.316 55.803 -0.066 0.000 0.844 73 Q CB 2.444 31.184 28.738 0.003 0.000 1.475 73 Q HN -0.113 nan 8.270 nan 0.000 0.389 74 V N 3.046 122.883 119.914 -0.128 0.000 2.501 74 V HA 0.299 4.419 4.120 -0.001 0.000 0.277 74 V C -0.912 175.132 176.094 -0.082 0.000 1.004 74 V CA -0.701 61.481 62.300 -0.195 0.000 0.862 74 V CB 1.441 33.099 31.823 -0.275 0.000 1.035 74 V HN 0.746 nan 8.190 nan 0.000 0.448 75 N N 5.198 123.880 118.700 -0.030 0.000 2.416 75 N HA 0.376 5.115 4.740 -0.001 0.000 0.265 75 N C -0.660 174.844 175.510 -0.011 0.000 1.195 75 N CA -0.322 52.731 53.050 0.005 0.000 0.943 75 N CB 0.913 39.428 38.487 0.047 0.000 1.115 75 N HN 0.521 nan 8.380 nan 0.000 0.481 76 L N 2.233 123.452 121.223 -0.007 0.000 2.305 76 L HA 0.164 4.504 4.340 -0.001 0.000 0.281 76 L C 0.332 177.203 176.870 0.001 0.000 1.085 76 L CA -0.980 53.859 54.840 -0.001 0.000 0.813 76 L CB 0.468 42.533 42.059 0.009 0.000 1.157 76 L HN 0.579 nan 8.230 nan 0.000 0.436 77 D N 2.508 122.909 120.400 0.002 0.000 2.487 77 D HA 0.037 4.677 4.640 -0.001 0.000 0.243 77 D C -0.275 176.026 176.300 0.003 0.000 1.154 77 D CA -0.135 53.866 54.000 0.002 0.000 0.876 77 D CB 0.536 41.338 40.800 0.003 0.000 1.161 77 D HN 0.321 nan 8.370 nan 0.000 0.478 78 K N 2.086 122.486 120.400 0.000 0.000 2.319 78 K HA 0.089 4.409 4.320 -0.001 0.000 0.265 78 K C 0.460 177.061 176.600 0.002 0.000 1.000 78 K CA -0.494 55.794 56.287 0.001 0.000 0.943 78 K CB 0.408 32.907 32.500 -0.002 0.000 0.950 78 K HN 0.605 nan 8.250 nan 0.000 0.485 79 R N 1.617 122.119 120.500 0.003 0.000 3.184 79 R HA -0.214 4.125 4.340 -0.001 0.000 0.257 79 R C -1.123 175.181 176.300 0.006 0.000 0.999 79 R CA 0.669 56.772 56.100 0.004 0.000 0.670 79 R CB -0.835 29.466 30.300 0.002 0.000 1.197 79 R HN 0.887 nan 8.270 nan 0.000 0.419 80 R N -0.867 119.638 120.500 0.009 0.000 3.357 80 R HA 0.129 4.469 4.340 -0.001 0.000 0.278 80 R C -1.306 175.004 176.300 0.017 0.000 0.931 80 R CA -0.858 55.249 56.100 0.013 0.000 0.810 80 R CB 0.553 30.861 30.300 0.012 0.000 1.402 80 R HN 0.311 nan 8.270 nan 0.000 0.524 81 R N 1.529 122.043 120.500 0.022 0.000 2.587 81 R HA 0.394 4.733 4.340 -0.001 0.000 0.283 81 R C -0.721 175.602 176.300 0.037 0.000 1.472 81 R CA -0.480 55.638 56.100 0.031 0.000 1.578 81 R CB 1.323 31.642 30.300 0.032 0.000 1.130 81 R HN 0.348 nan 8.270 nan 0.000 0.602 82 R N 2.122 122.642 120.500 0.034 0.000 2.563 82 R HA 0.284 4.624 4.340 -0.001 0.000 0.262 82 R C -3.132 173.181 176.300 0.021 0.000 1.128 82 R CA -1.755 54.367 56.100 0.037 0.000 0.969 82 R CB 2.340 32.658 30.300 0.030 0.000 1.251 82 R HN 0.124 nan 8.270 nan 0.000 0.442 83 P HA 0.039 nan 4.420 nan 0.000 0.267 83 P C -0.358 176.912 177.300 -0.050 0.000 1.205 83 P CA 0.264 63.339 63.100 -0.042 0.000 0.765 83 P CB 0.763 32.414 31.700 -0.082 0.000 0.828 84 E N 1.998 122.175 120.200 -0.039 0.000 2.465 84 E HA 0.043 4.393 4.350 -0.001 0.000 0.209 84 E C 0.142 176.760 176.600 0.031 0.000 0.951 84 E CA -0.016 56.379 56.400 -0.007 0.000 0.997 84 E CB 0.412 30.118 29.700 0.010 0.000 1.025 84 E HN 0.472 nan 8.360 nan 0.000 0.500 85 H N -0.350 118.638 119.070 -0.137 0.000 3.094 85 H HA 0.445 5.001 4.556 -0.001 0.000 0.346 85 H C -2.163 173.014 175.328 -0.253 0.000 1.238 85 H CA -0.662 55.294 56.048 -0.152 0.000 1.209 85 H CB 2.238 31.947 29.762 -0.088 0.000 1.911 85 H HN 0.019 nan 8.280 nan 0.000 0.540 86 V N 3.305 122.585 119.914 -1.057 0.000 2.971 86 V HA 0.384 4.503 4.120 -0.001 0.000 0.309 86 V C -1.448 174.096 176.094 -0.917 0.000 1.130 86 V CA -0.570 61.189 62.300 -0.902 0.000 0.964 86 V CB 2.301 33.468 31.823 -1.093 0.000 1.029 86 V HN 0.830 nan 8.190 nan 0.000 0.427 87 D N 4.526 124.540 120.400 -0.643 0.000 2.256 87 D HA 0.588 5.227 4.640 -0.001 0.000 0.246 87 D C -1.230 174.678 176.300 -0.654 0.000 1.042 87 D CA 0.380 54.122 54.000 -0.430 0.000 0.841 87 D CB 1.610 42.367 40.800 -0.071 0.000 1.223 87 D HN 0.390 nan 8.370 nan 0.000 0.470 88 F N 1.781 121.569 119.950 -0.271 0.000 2.427 88 F HA 0.330 4.857 4.527 -0.001 0.000 0.348 88 F C -0.355 175.298 175.800 -0.245 0.000 1.125 88 F CA -1.139 56.756 58.000 -0.176 0.000 0.989 88 F CB 1.000 39.918 39.000 -0.137 0.000 1.165 88 F HN 0.210 nan 8.300 nan 0.000 0.442 89 F N 5.013 124.898 119.950 -0.109 0.000 2.404 89 F HA 0.443 4.970 4.527 -0.001 0.000 0.359 89 F C -0.216 175.597 175.800 0.023 0.000 1.134 89 F CA -1.185 56.755 58.000 -0.100 0.000 1.160 89 F CB 0.381 39.400 39.000 0.031 0.000 1.186 89 F HN 0.093 nan 8.300 nan 0.000 0.526 90 V N 8.086 127.827 119.914 -0.288 0.000 2.421 90 V HA -0.010 4.109 4.120 -0.001 0.000 0.271 90 V C 0.617 176.451 176.094 -0.433 0.000 1.031 90 V CA -0.384 61.763 62.300 -0.256 0.000 1.032 90 V CB -0.048 31.700 31.823 -0.125 0.000 1.009 90 V HN 0.524 nan 8.190 nan 0.000 0.477 91 L N 4.849 125.913 121.223 -0.264 0.000 2.499 91 L HA 0.201 4.540 4.340 -0.001 0.000 0.273 91 L C 0.855 177.643 176.870 -0.137 0.000 1.195 91 L CA 0.802 55.517 54.840 -0.208 0.000 0.882 91 L CB 0.743 42.759 42.059 -0.070 0.000 1.133 91 L HN 0.804 nan 8.230 nan 0.000 0.483 92 S N 0.503 116.138 115.700 -0.108 0.000 3.206 92 S HA 0.222 4.692 4.470 -0.001 0.000 0.261 92 S C 0.539 175.140 174.600 0.002 0.000 1.020 92 S CA 0.151 58.335 58.200 -0.026 0.000 1.078 92 S CB 0.901 64.118 63.200 0.027 0.000 1.301 92 S HN 0.793 nan 8.310 nan 0.000 0.677 93 D N -0.260 120.160 120.400 0.033 0.000 2.327 93 D HA 0.145 4.784 4.640 -0.001 0.000 0.205 93 D C 0.036 176.359 176.300 0.037 0.000 0.989 93 D CA 0.251 54.270 54.000 0.031 0.000 0.873 93 D CB -0.118 40.704 40.800 0.038 0.000 0.955 93 D HN 0.472 nan 8.370 nan 0.000 0.515 94 E N 1.650 121.879 120.200 0.049 0.000 2.318 94 E HA 0.328 4.678 4.350 -0.001 0.000 0.265 94 E C -2.167 174.467 176.600 0.058 0.000 1.069 94 E CA -2.205 54.227 56.400 0.053 0.000 0.893 94 E CB 0.108 29.845 29.700 0.062 0.000 1.076 94 E HN 0.074 nan 8.360 nan 0.000 0.414 95 P HA 0.039 nan 4.420 nan 0.000 0.273 95 P C -0.706 176.657 177.300 0.106 0.000 1.250 95 P CA -0.295 62.843 63.100 0.064 0.000 0.793 95 P CB 0.665 32.392 31.700 0.045 0.000 1.011 96 V N -3.161 116.826 119.914 0.122 0.000 3.049 96 V HA 0.503 4.623 4.120 -0.001 0.000 0.309 96 V C -0.483 175.680 176.094 0.116 0.000 1.148 96 V CA -1.092 61.323 62.300 0.191 0.000 0.990 96 V CB 1.980 34.011 31.823 0.347 0.000 1.039 96 V HN 0.446 nan 8.190 nan 0.000 0.430 97 E N 4.088 124.336 120.200 0.081 0.000 2.301 97 E HA 0.719 5.069 4.350 -0.001 0.000 0.275 97 E C -0.420 176.192 176.600 0.020 0.000 1.030 97 E CA -0.399 56.002 56.400 0.001 0.000 0.852 97 E CB 1.691 31.364 29.700 -0.046 0.000 1.060 97 E HN 0.866 nan 8.360 nan 0.000 0.401 98 M N -0.225 119.358 119.600 -0.028 0.000 2.732 98 M HA 0.383 4.862 4.480 -0.001 0.000 0.272 98 M C -1.905 174.379 176.300 -0.026 0.000 1.203 98 M CA -1.011 54.325 55.300 0.060 0.000 0.841 98 M CB 1.352 34.033 32.600 0.136 0.000 1.685 98 M HN 0.225 nan 8.290 nan 0.000 0.492 99 Y N 0.837 121.209 120.300 0.120 0.000 2.326 99 Y HA 0.648 5.197 4.550 -0.001 0.000 0.337 99 Y C -0.328 175.713 175.900 0.234 0.000 1.023 99 Y CA -0.613 57.590 58.100 0.171 0.000 1.143 99 Y CB 1.608 40.197 38.460 0.216 0.000 1.183 99 Y HN 0.459 nan 8.280 nan 0.000 0.485 100 V N 6.349 126.364 119.914 0.169 0.000 2.513 100 V HA 0.424 4.543 4.120 -0.001 0.000 0.299 100 V C -2.289 173.754 176.094 -0.085 0.000 1.035 100 V CA -2.593 59.715 62.300 0.013 0.000 0.889 100 V CB 1.869 33.683 31.823 -0.015 0.000 0.988 100 V HN 0.567 nan 8.190 nan 0.000 0.440 101 P HA 0.270 nan 4.420 nan 0.000 0.271 101 P C -0.869 176.393 177.300 -0.063 0.000 1.218 101 P CA -0.132 62.849 63.100 -0.200 0.000 0.780 101 P CB 0.539 32.074 31.700 -0.275 0.000 0.901 102 L N 2.746 123.927 121.223 -0.070 0.000 2.295 102 L HA 0.491 4.830 4.340 -0.001 0.000 0.285 102 L C 0.872 177.622 176.870 -0.201 0.000 1.035 102 L CA -0.561 54.171 54.840 -0.180 0.000 0.806 102 L CB 1.352 43.204 42.059 -0.346 0.000 1.214 102 L HN 0.280 nan 8.230 nan 0.000 0.426 103 R N 3.192 123.575 120.500 -0.194 0.000 2.346 103 R HA 0.367 4.706 4.340 -0.001 0.000 0.309 103 R C -1.016 175.179 176.300 -0.175 0.000 1.119 103 R CA -0.572 55.428 56.100 -0.167 0.000 1.112 103 R CB 0.348 30.494 30.300 -0.256 0.000 1.132 103 R HN 0.331 nan 8.270 nan 0.000 0.538 104 F N 3.057 122.995 119.950 -0.021 0.000 2.529 104 F HA 0.166 4.693 4.527 -0.001 0.000 0.365 104 F C 0.388 176.176 175.800 -0.021 0.000 1.102 104 F CA 0.203 58.197 58.000 -0.011 0.000 1.271 104 F CB 0.979 39.974 39.000 -0.008 0.000 1.120 104 F HN 0.063 nan 8.300 nan 0.000 0.579 105 V N 1.544 121.554 119.914 0.160 0.000 3.007 105 V HA 0.874 4.994 4.120 -0.001 0.000 0.311 105 V C 0.048 176.192 176.094 0.083 0.000 1.120 105 V CA -0.725 61.627 62.300 0.086 0.000 0.980 105 V CB 1.454 33.302 31.823 0.042 0.000 1.033 105 V HN 1.114 nan 8.190 nan 0.000 0.429 106 G N 2.224 111.057 108.800 0.054 0.000 2.716 106 G HA2 0.051 4.010 3.960 -0.001 0.000 0.686 106 G HA3 0.051 4.010 3.960 -0.001 0.000 0.686 106 G C -0.319 174.603 174.900 0.038 0.000 1.337 106 G CA -0.318 44.807 45.100 0.042 0.000 0.829 106 G HN 1.565 nan 8.290 nan 0.000 0.599 107 T N 0.647 115.215 114.554 0.023 0.000 2.749 107 T HA 0.665 5.014 4.350 -0.001 0.000 0.287 107 T C -2.276 172.432 174.700 0.013 0.000 0.970 107 T CA -1.652 60.456 62.100 0.013 0.000 0.980 107 T CB 2.055 70.926 68.868 0.005 0.000 0.924 107 T HN 0.460 nan 8.240 nan 0.000 0.456 108 P HA 0.181 nan 4.420 nan 0.000 0.264 108 P C 0.818 178.121 177.300 0.006 0.000 1.183 108 P CA -0.182 62.923 63.100 0.010 0.000 0.763 108 P CB 0.328 32.029 31.700 0.001 0.000 0.807 109 A N 4.227 127.053 122.820 0.009 0.000 2.024 109 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 109 A C 2.209 179.795 177.584 0.004 0.000 1.164 109 A CA 2.034 54.075 52.037 0.007 0.000 0.643 109 A CB -1.481 17.524 19.000 0.010 0.000 0.806 109 A HN 0.640 nan 8.150 nan 0.000 0.451 110 G N -1.305 107.497 108.800 0.003 0.000 2.650 110 G HA2 0.104 4.064 3.960 -0.001 0.000 0.214 110 G HA3 0.104 4.064 3.960 -0.001 0.000 0.214 110 G C 1.233 176.130 174.900 -0.004 0.000 1.136 110 G CA 0.963 46.063 45.100 0.000 0.000 0.789 110 G HN 0.314 nan 8.290 nan 0.000 0.536 111 V N 0.165 120.076 119.914 -0.006 0.000 2.725 111 V HA 0.001 4.121 4.120 -0.001 0.000 0.247 111 V C 2.736 178.826 176.094 -0.007 0.000 1.058 111 V CA 1.024 63.318 62.300 -0.010 0.000 1.080 111 V CB -0.219 31.596 31.823 -0.013 0.000 0.713 111 V HN 0.289 nan 8.190 nan 0.000 0.465 112 R N 0.773 121.271 120.500 -0.003 0.000 2.148 112 R HA 0.035 4.374 4.340 -0.001 0.000 0.227 112 R C 1.902 178.201 176.300 -0.002 0.000 1.103 112 R CA 1.192 57.291 56.100 -0.002 0.000 0.983 112 R CB -0.324 29.976 30.300 0.000 0.000 0.874 112 R HN 0.458 nan 8.270 nan 0.000 0.451 113 A N 0.170 122.989 122.820 -0.002 0.000 2.327 113 A HA 0.311 4.630 4.320 -0.001 0.000 0.228 113 A C 1.249 178.831 177.584 -0.003 0.000 1.275 113 A CA 0.516 52.552 52.037 -0.002 0.000 0.875 113 A CB -0.154 18.846 19.000 -0.000 0.000 0.925 113 A HN 0.414 nan 8.150 nan 0.000 0.493 114 G N -1.612 107.185 108.800 -0.005 0.000 2.176 114 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.253 114 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.253 114 G C 0.795 175.690 174.900 -0.009 0.000 0.979 114 G CA 0.300 45.396 45.100 -0.007 0.000 0.641 114 G HN 1.404 nan 8.290 nan 0.000 0.530 115 G N -1.054 107.741 108.800 -0.009 0.000 2.667 115 G HA2 0.571 4.531 3.960 -0.001 0.000 0.250 115 G HA3 0.571 4.531 3.960 -0.001 0.000 0.250 115 G C 0.029 174.918 174.900 -0.018 0.000 1.212 115 G CA 0.292 45.385 45.100 -0.012 0.000 0.874 115 G HN 1.089 nan 8.290 nan 0.000 0.561 116 V N 1.226 121.127 119.914 -0.022 0.000 2.384 116 V HA 0.305 4.425 4.120 -0.001 0.000 0.287 116 V C -0.075 175.994 176.094 -0.042 0.000 1.020 116 V CA -0.851 61.431 62.300 -0.031 0.000 0.850 116 V CB 1.062 32.868 31.823 -0.029 0.000 0.987 116 V HN 0.633 nan 8.190 nan 0.000 0.436 117 L N 5.474 126.664 121.223 -0.055 0.000 2.305 117 L HA 0.478 4.818 4.340 -0.001 0.000 0.281 117 L C -0.056 176.748 176.870 -0.110 0.000 1.085 117 L CA 0.463 55.255 54.840 -0.080 0.000 0.813 117 L CB 0.914 42.918 42.059 -0.092 0.000 1.157 117 L HN 0.756 nan 8.230 nan 0.000 0.436 118 Q N 4.820 124.548 119.800 -0.119 0.000 2.327 118 Q HA 0.351 4.690 4.340 -0.001 0.000 0.270 118 Q C -1.096 174.791 176.000 -0.189 0.000 1.022 118 Q CA -0.345 55.380 55.803 -0.130 0.000 0.773 118 Q CB 1.667 30.358 28.738 -0.078 0.000 1.251 118 Q HN 0.590 nan 8.270 nan 0.000 0.457 119 E N 3.470 123.498 120.200 -0.285 0.000 1.963 119 E HA 0.092 4.442 4.350 -0.001 0.000 0.274 119 E C 0.769 177.302 176.600 -0.111 0.000 1.061 119 E CA -0.201 55.956 56.400 -0.406 0.000 0.847 119 E CB 0.656 29.894 29.700 -0.770 0.000 1.083 119 E HN 0.537 nan 8.360 nan 0.000 0.402 120 I N 1.309 121.888 120.570 0.014 0.000 2.315 120 I HA -0.151 4.018 4.170 -0.001 0.000 0.248 120 I C 0.732 176.869 176.117 0.033 0.000 1.117 120 I CA 1.378 62.707 61.300 0.048 0.000 1.404 120 I CB -0.826 37.248 38.000 0.124 0.000 1.071 120 I HN 0.463 nan 8.210 nan 0.000 0.419 121 H N -0.639 118.523 119.070 0.153 0.000 2.492 121 H HA 0.393 4.949 4.556 -0.001 0.000 0.345 121 H C 1.131 176.617 175.328 0.263 0.000 1.136 121 H CA -0.396 55.761 56.048 0.182 0.000 1.202 121 H CB 2.084 31.944 29.762 0.164 0.000 1.524 121 H HN -0.111 nan 8.280 nan 0.000 0.506 122 R N 0.920 121.580 120.500 0.266 0.000 2.167 122 R HA 0.122 4.462 4.340 -0.001 0.000 0.201 122 R C -0.684 175.724 176.300 0.180 0.000 1.024 122 R CA 0.471 56.708 56.100 0.228 0.000 1.053 122 R CB 0.767 31.144 30.300 0.128 0.000 0.987 122 R HN 0.581 nan 8.270 nan 0.000 0.493 123 D N -0.057 120.475 120.400 0.220 0.000 2.547 123 D HA 0.266 4.906 4.640 -0.001 0.000 0.231 123 D C -1.353 175.116 176.300 0.280 0.000 1.099 123 D CA -0.564 53.560 54.000 0.207 0.000 0.901 123 D CB 2.388 43.362 40.800 0.290 0.000 1.478 123 D HN 0.024 nan 8.370 nan 0.000 0.471 124 I N 0.573 121.238 120.570 0.158 0.000 2.689 124 I HA 0.381 4.550 4.170 -0.001 0.000 0.299 124 I C -1.711 174.366 176.117 -0.067 0.000 1.059 124 I CA -0.898 60.432 61.300 0.051 0.000 1.055 124 I CB 1.924 39.889 38.000 -0.057 0.000 1.243 124 I HN 0.206 nan 8.210 nan 0.000 0.425 125 L N 8.451 129.551 121.223 -0.206 0.000 2.260 125 L HA 0.690 5.030 4.340 -0.001 0.000 0.289 125 L C -0.662 176.074 176.870 -0.223 0.000 1.057 125 L CA -0.106 54.474 54.840 -0.434 0.000 0.811 125 L CB 0.804 42.530 42.059 -0.555 0.000 1.184 125 L HN 0.509 nan 8.230 nan 0.000 0.429 126 V N 1.965 121.774 119.914 -0.176 0.000 3.074 126 V HA 0.668 4.787 4.120 -0.001 0.000 0.314 126 V C -0.739 175.313 176.094 -0.070 0.000 1.117 126 V CA -1.097 61.143 62.300 -0.098 0.000 1.014 126 V CB 1.847 33.629 31.823 -0.068 0.000 1.057 126 V HN 0.756 nan 8.190 nan 0.000 0.438 127 K N 1.003 121.379 120.400 -0.041 0.000 2.244 127 K HA 0.840 5.159 4.320 -0.001 0.000 0.260 127 K C -1.612 174.988 176.600 -0.001 0.000 0.951 127 K CA -0.589 55.690 56.287 -0.013 0.000 0.826 127 K CB 1.890 34.383 32.500 -0.010 0.000 1.108 127 K HN 0.920 nan 8.250 nan 0.000 0.433 128 V N 2.101 122.027 119.914 0.020 0.000 3.167 128 V HA 0.297 4.416 4.120 -0.001 0.000 0.293 128 V C -1.370 174.746 176.094 0.036 0.000 1.379 128 V CA -0.634 61.678 62.300 0.019 0.000 1.019 128 V CB 2.551 34.380 31.823 0.010 0.000 1.115 128 V HN 0.869 nan 8.190 nan 0.000 0.442 129 S N 5.847 121.563 115.700 0.027 0.000 2.548 129 S HA 0.327 4.797 4.470 -0.001 0.000 0.277 129 S C -1.901 172.718 174.600 0.031 0.000 1.315 129 S CA -0.594 57.624 58.200 0.030 0.000 1.050 129 S CB 1.536 64.748 63.200 0.020 0.000 0.918 129 S HN 0.780 nan 8.310 nan 0.000 0.497 130 P HA -0.193 nan 4.420 nan 0.000 0.219 130 P C 1.403 178.719 177.300 0.026 0.000 1.145 130 P CA 0.998 64.120 63.100 0.036 0.000 0.813 130 P CB 0.153 31.868 31.700 0.025 0.000 0.771 131 R N -0.255 120.255 120.500 0.017 0.000 2.092 131 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 131 R C 1.029 177.332 176.300 0.006 0.000 1.119 131 R CA 1.321 57.427 56.100 0.009 0.000 0.970 131 R CB -0.270 30.032 30.300 0.005 0.000 0.864 131 R HN 0.176 nan 8.270 nan 0.000 0.440 132 N N 0.694 119.397 118.700 0.005 0.000 2.235 132 N HA 0.078 4.818 4.740 -0.001 0.000 0.209 132 N C -0.212 175.294 175.510 -0.007 0.000 1.122 132 N CA 0.027 53.073 53.050 -0.006 0.000 0.845 132 N CB 0.477 38.957 38.487 -0.012 0.000 1.004 132 N HN 0.210 nan 8.380 nan 0.000 0.499 133 I N 3.768 124.345 120.570 0.011 0.000 2.943 133 I HA -0.068 4.101 4.170 -0.001 0.000 0.296 133 I C -1.604 174.508 176.117 -0.008 0.000 1.220 133 I CA -0.534 60.777 61.300 0.017 0.000 1.409 133 I CB 0.013 38.044 38.000 0.051 0.000 1.374 133 I HN -0.132 nan 8.210 nan 0.000 0.545 134 P HA 0.156 nan 4.420 nan 0.000 0.282 134 P C -0.040 177.204 177.300 -0.092 0.000 1.249 134 P CA -0.401 62.636 63.100 -0.105 0.000 0.806 134 P CB 1.392 33.011 31.700 -0.137 0.000 0.984 135 E N 0.992 121.103 120.200 -0.149 0.000 2.158 135 E HA 0.056 4.406 4.350 -0.001 0.000 0.191 135 E C 0.575 177.224 176.600 0.081 0.000 0.982 135 E CA 1.074 57.477 56.400 0.006 0.000 0.823 135 E CB -0.265 29.495 29.700 0.099 0.000 0.766 135 E HN 0.612 nan 8.360 nan 0.000 0.468 136 F N -2.406 117.522 119.950 -0.038 0.000 2.799 136 F HA 0.486 5.013 4.527 -0.001 0.000 0.316 136 F C -1.350 174.405 175.800 -0.075 0.000 1.155 136 F CA -1.246 56.709 58.000 -0.075 0.000 0.916 136 F CB 0.790 39.751 39.000 -0.065 0.000 1.294 136 F HN -0.316 nan 8.300 nan 0.000 0.447 137 I N 2.035 122.693 120.570 0.148 0.000 2.411 137 I HA 0.259 4.429 4.170 -0.001 0.000 0.284 137 I C -0.329 175.852 176.117 0.108 0.000 1.012 137 I CA -0.556 60.766 61.300 0.036 0.000 1.119 137 I CB 1.661 39.630 38.000 -0.052 0.000 1.261 137 I HN 0.740 nan 8.210 nan 0.000 0.448 138 E N 5.897 126.203 120.200 0.177 0.000 2.383 138 E HA 0.294 4.644 4.350 -0.001 0.000 0.264 138 E C -1.357 175.216 176.600 -0.045 0.000 1.050 138 E CA -0.177 56.284 56.400 0.102 0.000 0.896 138 E CB 1.299 31.094 29.700 0.158 0.000 0.982 138 E HN 0.332 nan 8.360 nan 0.000 0.424 139 V N 4.497 124.338 119.914 -0.122 0.000 2.462 139 V HA 0.082 4.201 4.120 -0.001 0.000 0.288 139 V C -0.801 175.290 176.094 -0.006 0.000 1.020 139 V CA -0.827 61.388 62.300 -0.142 0.000 0.857 139 V CB 1.529 33.094 31.823 -0.429 0.000 1.013 139 V HN 0.738 nan 8.190 nan 0.000 0.431 140 D N 3.446 123.864 120.400 0.029 0.000 2.316 140 D HA 0.360 4.999 4.640 -0.001 0.000 0.245 140 D C 0.750 177.100 176.300 0.084 0.000 1.171 140 D CA -0.228 53.809 54.000 0.061 0.000 0.856 140 D CB 1.794 42.618 40.800 0.041 0.000 1.090 140 D HN 0.427 nan 8.370 nan 0.000 0.476 141 V N 1.525 121.507 119.914 0.113 0.000 3.376 141 V HA 0.121 4.240 4.120 -0.001 0.000 0.313 141 V C 1.564 177.693 176.094 0.059 0.000 1.393 141 V CA 0.444 62.804 62.300 0.101 0.000 1.125 141 V CB -0.397 31.506 31.823 0.134 0.000 1.037 141 V HN 0.527 nan 8.190 nan 0.000 0.440 142 S N 1.211 116.940 115.700 0.049 0.000 2.419 142 S HA -0.059 4.410 4.470 -0.001 0.000 0.235 142 S C 1.901 176.517 174.600 0.027 0.000 1.019 142 S CA 1.617 59.837 58.200 0.033 0.000 0.982 142 S CB -0.764 62.453 63.200 0.029 0.000 0.789 142 S HN 0.787 nan 8.310 nan 0.000 0.490 143 G N 1.480 110.298 108.800 0.031 0.000 2.430 143 G HA2 0.203 4.163 3.960 -0.001 0.000 0.216 143 G HA3 0.203 4.163 3.960 -0.001 0.000 0.216 143 G C 0.544 175.459 174.900 0.025 0.000 1.146 143 G CA -0.217 44.899 45.100 0.027 0.000 0.793 143 G HN 0.508 nan 8.290 nan 0.000 0.537 144 L N 1.328 122.568 121.223 0.028 0.000 2.628 144 L HA 0.140 4.479 4.340 -0.001 0.000 0.274 144 L C 0.404 177.282 176.870 0.014 0.000 1.209 144 L CA -0.164 54.689 54.840 0.022 0.000 0.930 144 L CB 0.464 42.534 42.059 0.019 0.000 1.183 144 L HN 0.143 nan 8.230 nan 0.000 0.492 145 E N 3.514 123.723 120.200 0.014 0.000 2.222 145 E HA 0.388 4.737 4.350 -0.001 0.000 0.267 145 E C -0.338 176.267 176.600 0.008 0.000 0.963 145 E CA -0.753 55.653 56.400 0.011 0.000 0.837 145 E CB 1.181 30.889 29.700 0.013 0.000 1.183 145 E HN 0.335 nan 8.360 nan 0.000 0.403 146 I N 3.343 123.916 120.570 0.005 0.000 2.978 146 I HA 0.025 4.194 4.170 -0.001 0.000 0.293 146 I C 1.149 177.270 176.117 0.006 0.000 1.218 146 I CA 1.748 63.050 61.300 0.002 0.000 1.393 146 I CB -0.426 37.575 38.000 0.001 0.000 1.394 146 I HN 0.860 nan 8.210 nan 0.000 0.541 147 G N 3.667 112.470 108.800 0.006 0.000 2.163 147 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.213 147 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.213 147 G C -0.217 174.695 174.900 0.020 0.000 0.991 147 G CA -0.481 44.626 45.100 0.012 0.000 0.653 147 G HN 0.568 nan 8.290 nan 0.000 0.518 148 D N 0.142 120.552 120.400 0.017 0.000 2.437 148 D HA 0.794 5.434 4.640 -0.001 0.000 0.259 148 D C 0.125 176.431 176.300 0.009 0.000 1.118 148 D CA -0.021 53.995 54.000 0.026 0.000 1.017 148 D CB 1.442 42.258 40.800 0.026 0.000 1.120 148 D HN 0.088 nan 8.370 nan 0.000 0.541 149 S N -0.028 115.676 115.700 0.007 0.000 2.603 149 S HA 0.344 4.814 4.470 -0.001 0.000 0.274 149 S C -1.114 173.398 174.600 -0.148 0.000 1.168 149 S CA -0.682 57.453 58.200 -0.109 0.000 0.963 149 S CB 0.995 64.074 63.200 -0.201 0.000 1.078 149 S HN 0.353 nan 8.310 nan 0.000 0.477 150 L N 4.155 125.290 121.223 -0.146 0.000 2.265 150 L HA 0.564 4.903 4.340 -0.001 0.000 0.288 150 L C -0.756 175.996 176.870 -0.197 0.000 1.058 150 L CA -0.231 54.573 54.840 -0.060 0.000 0.809 150 L CB 0.409 42.485 42.059 0.028 0.000 1.179 150 L HN 0.745 nan 8.230 nan 0.000 0.429 151 H N 2.639 121.723 119.070 0.023 0.000 2.559 151 H HA 0.419 4.975 4.556 -0.001 0.000 0.343 151 H C 0.916 176.231 175.328 -0.021 0.000 1.209 151 H CA 0.095 56.146 56.048 0.004 0.000 1.287 151 H CB 1.676 31.439 29.762 0.002 0.000 1.650 151 H HN 0.746 nan 8.280 nan 0.000 0.567 152 A N 0.672 123.536 122.820 0.074 0.000 1.927 152 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 152 A C 2.228 179.819 177.584 0.011 0.000 1.185 152 A CA 2.380 54.412 52.037 -0.009 0.000 0.639 152 A CB -1.263 17.713 19.000 -0.040 0.000 0.820 152 A HN 0.741 nan 8.150 nan 0.000 0.451 153 S N -0.688 115.036 115.700 0.041 0.000 2.537 153 S HA -0.121 4.349 4.470 -0.001 0.000 0.240 153 S C 0.985 175.601 174.600 0.027 0.000 0.981 153 S CA 1.337 59.550 58.200 0.021 0.000 0.948 153 S CB -0.330 62.877 63.200 0.012 0.000 0.759 153 S HN 0.538 nan 8.310 nan 0.000 0.531 154 D N 1.058 121.485 120.400 0.046 0.000 2.301 154 D HA 0.243 4.882 4.640 -0.001 0.000 0.206 154 D C 0.486 176.793 176.300 0.012 0.000 0.979 154 D CA 0.037 54.060 54.000 0.039 0.000 0.874 154 D CB -0.168 40.671 40.800 0.066 0.000 0.968 154 D HN 0.408 nan 8.370 nan 0.000 0.510 155 L N 1.502 122.722 121.223 -0.006 0.000 2.525 155 L HA -0.012 4.328 4.340 -0.001 0.000 0.278 155 L C 0.788 177.643 176.870 -0.025 0.000 1.218 155 L CA 0.511 55.333 54.840 -0.029 0.000 0.878 155 L CB 0.325 42.352 42.059 -0.053 0.000 1.127 155 L HN -0.350 nan 8.230 nan 0.000 0.492 156 K N 4.153 124.537 120.400 -0.026 0.000 2.219 156 K HA 0.292 4.611 4.320 -0.001 0.000 0.280 156 K C -0.779 175.800 176.600 -0.034 0.000 1.104 156 K CA -0.743 55.531 56.287 -0.023 0.000 0.925 156 K CB 0.545 33.036 32.500 -0.015 0.000 1.261 156 K HN 0.249 nan 8.250 nan 0.000 0.445 157 L N 4.379 125.580 121.223 -0.036 0.000 2.397 157 L HA 0.263 4.602 4.340 -0.001 0.000 0.271 157 L C -1.904 174.939 176.870 -0.046 0.000 1.148 157 L CA -1.917 52.897 54.840 -0.045 0.000 0.825 157 L CB -0.173 41.862 42.059 -0.040 0.000 1.117 157 L HN 0.411 nan 8.230 nan 0.000 0.456 158 P HA 0.231 nan 4.420 nan 0.000 0.272 158 P C -2.543 174.729 177.300 -0.046 0.000 1.230 158 P CA -1.121 61.941 63.100 -0.062 0.000 0.788 158 P CB -0.108 31.539 31.700 -0.088 0.000 0.949 159 P HA 0.110 nan 4.420 nan 0.000 0.263 159 P C 0.927 178.211 177.300 -0.027 0.000 1.195 159 P CA 1.123 64.206 63.100 -0.029 0.000 0.762 159 P CB 0.127 31.812 31.700 -0.026 0.000 0.799 160 G N 1.504 110.291 108.800 -0.021 0.000 2.279 160 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.223 160 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.223 160 G C 0.012 174.902 174.900 -0.018 0.000 1.015 160 G CA -0.174 44.916 45.100 -0.017 0.000 0.621 160 G HN 0.534 nan 8.290 nan 0.000 0.506 161 V N 2.889 122.787 119.914 -0.026 0.000 2.465 161 V HA 0.611 4.731 4.120 -0.001 0.000 0.279 161 V C 0.314 176.390 176.094 -0.030 0.000 1.045 161 V CA 0.234 62.517 62.300 -0.030 0.000 0.938 161 V CB 1.328 33.125 31.823 -0.042 0.000 0.986 161 V HN 0.661 nan 8.190 nan 0.000 0.467 162 E N 4.651 124.833 120.200 -0.029 0.000 2.393 162 E HA 0.609 4.959 4.350 -0.001 0.000 0.273 162 E C -1.236 175.340 176.600 -0.039 0.000 0.918 162 E CA -1.105 55.276 56.400 -0.030 0.000 0.773 162 E CB 2.032 31.719 29.700 -0.022 0.000 1.275 162 E HN 0.396 nan 8.360 nan 0.000 0.451 163 L N 1.031 122.230 121.223 -0.041 0.000 2.490 163 L HA 0.207 4.546 4.340 -0.001 0.000 0.274 163 L C 0.684 177.524 176.870 -0.051 0.000 1.201 163 L CA 0.196 55.005 54.840 -0.051 0.000 0.869 163 L CB 0.582 42.615 42.059 -0.044 0.000 1.123 163 L HN 0.894 nan 8.230 nan 0.000 0.484 164 A N 3.659 126.437 122.820 -0.070 0.000 2.538 164 A HA 0.441 4.761 4.320 -0.001 0.000 0.269 164 A C 0.016 177.561 177.584 -0.064 0.000 1.231 164 A CA -0.093 51.902 52.037 -0.070 0.000 0.948 164 A CB 0.237 19.175 19.000 -0.102 0.000 1.110 164 A HN 0.476 nan 8.150 nan 0.000 0.529 165 V N -3.480 116.400 119.914 -0.056 0.000 3.102 165 V HA 0.757 4.877 4.120 -0.001 0.000 0.312 165 V C 0.234 176.314 176.094 -0.023 0.000 1.135 165 V CA -0.546 61.732 62.300 -0.036 0.000 1.022 165 V CB 1.134 32.930 31.823 -0.045 0.000 1.056 165 V HN 0.262 nan 8.190 nan 0.000 0.436 166 S N 1.994 117.691 115.700 -0.005 0.000 2.558 166 S HA 0.213 4.683 4.470 -0.001 0.000 0.293 166 S C -1.301 173.298 174.600 -0.000 0.000 1.292 166 S CA 0.093 58.293 58.200 0.001 0.000 1.063 166 S CB 0.679 63.888 63.200 0.015 0.000 0.831 166 S HN 0.800 nan 8.310 nan 0.000 0.499 167 P HA -0.063 nan 4.420 nan 0.000 0.219 167 P C 0.597 177.907 177.300 0.017 0.000 1.146 167 P CA 1.108 64.206 63.100 -0.003 0.000 0.808 167 P CB 0.086 31.777 31.700 -0.016 0.000 0.779 168 E N -0.800 119.406 120.200 0.011 0.000 2.502 168 E HA -0.021 4.329 4.350 -0.001 0.000 0.194 168 E C 0.291 177.007 176.600 0.194 0.000 1.062 168 E CA 0.033 56.446 56.400 0.022 0.000 0.867 168 E CB -0.095 29.587 29.700 -0.031 0.000 0.888 168 E HN 0.315 nan 8.360 nan 0.000 0.510 169 E N 1.866 122.137 120.200 0.118 0.000 2.558 169 E HA -0.019 4.330 4.350 -0.001 0.000 0.255 169 E C -0.459 176.206 176.600 0.107 0.000 0.968 169 E CA 0.542 57.000 56.400 0.097 0.000 0.939 169 E CB 0.725 30.419 29.700 -0.011 0.000 0.921 169 E HN -0.061 nan 8.360 nan 0.000 0.477 170 T N 5.533 120.146 114.554 0.099 0.000 2.737 170 T HA 0.132 4.481 4.350 -0.001 0.000 0.296 170 T C 1.571 176.287 174.700 0.026 0.000 0.922 170 T CA -0.579 61.490 62.100 -0.051 0.000 1.079 170 T CB 0.413 69.257 68.868 -0.041 0.000 0.892 170 T HN 0.283 nan 8.240 nan 0.000 0.514 171 I N 1.573 122.124 120.570 -0.031 0.000 2.494 171 I HA 0.306 4.476 4.170 -0.001 0.000 0.250 171 I C 1.313 177.556 176.117 0.210 0.000 1.112 171 I CA 0.540 61.900 61.300 0.100 0.000 1.438 171 I CB -1.044 36.984 38.000 0.047 0.000 1.111 171 I HN 0.622 nan 8.210 nan 0.000 0.431 172 A N -0.156 122.716 122.820 0.088 0.000 2.588 172 A HA 0.889 5.209 4.320 -0.001 0.000 0.290 172 A C -1.464 176.100 177.584 -0.033 0.000 1.136 172 A CA 0.127 52.192 52.037 0.046 0.000 0.681 172 A CB 1.631 20.700 19.000 0.114 0.000 1.282 172 A HN 0.241 nan 8.150 nan 0.000 0.421 173 A N -0.795 121.999 122.820 -0.044 0.000 2.608 173 A HA 0.673 4.992 4.320 -0.001 0.000 0.292 173 A C -1.772 175.789 177.584 -0.039 0.000 1.066 173 A CA -0.312 51.700 52.037 -0.041 0.000 0.676 173 A CB 1.021 19.998 19.000 -0.039 0.000 1.277 173 A HN 1.703 nan 8.150 nan 0.000 0.413 174 V N 1.639 121.538 119.914 -0.025 0.000 2.407 174 V HA 0.599 4.718 4.120 -0.001 0.000 0.291 174 V C -0.034 176.050 176.094 -0.016 0.000 1.018 174 V CA -0.468 61.817 62.300 -0.024 0.000 0.842 174 V CB 1.188 33.002 31.823 -0.015 0.000 0.996 174 V HN 1.244 nan 8.190 nan 0.000 0.426 175 V N 3.618 123.520 119.914 -0.020 0.000 2.769 175 V HA 0.745 4.865 4.120 -0.001 0.000 0.312 175 V C -2.431 173.656 176.094 -0.012 0.000 1.058 175 V CA -2.769 59.523 62.300 -0.013 0.000 0.952 175 V CB 1.837 33.651 31.823 -0.015 0.000 1.019 175 V HN 0.666 nan 8.190 nan 0.000 0.445 176 P HA 0.250 nan 4.420 nan 0.000 0.271 176 P C -2.384 174.912 177.300 -0.008 0.000 1.216 176 P CA -0.812 62.284 63.100 -0.006 0.000 0.771 176 P CB 0.576 32.274 31.700 -0.003 0.000 0.864 177 P HA -0.126 nan 4.420 nan 0.000 0.323 177 P C 0.351 177.646 177.300 -0.007 0.000 1.374 177 P CA 0.324 63.419 63.100 -0.009 0.000 0.798 177 P CB -0.015 31.680 31.700 -0.009 0.000 1.763 178 E N -0.101 120.095 120.200 -0.007 0.000 2.269 178 E HA -0.281 4.068 4.350 -0.001 0.000 0.223 178 E C -0.630 175.967 176.600 -0.006 0.000 1.244 178 E CA 1.274 57.671 56.400 -0.006 0.000 0.713 178 E CB -1.966 27.731 29.700 -0.004 0.000 1.178 178 E HN 0.679 nan 8.360 nan 0.000 0.370 179 D N -1.365 119.031 120.400 -0.008 0.000 9.995 179 D HA -0.190 4.450 4.640 -0.001 0.000 0.302 179 D C -0.785 175.510 176.300 -0.008 0.000 2.824 179 D CA 1.210 55.205 54.000 -0.008 0.000 2.571 179 D CB -0.523 40.273 40.800 -0.007 0.000 1.084 179 D HN 0.317 nan 8.370 nan 0.000 0.817 180 V N 3.819 123.727 119.914 -0.010 0.000 3.823 180 V HA 0.379 4.498 4.120 -0.001 0.000 0.511 180 V C -0.188 175.899 176.094 -0.012 0.000 1.722 180 V CA 0.825 63.119 62.300 -0.010 0.000 2.032 180 V CB -0.150 31.666 31.823 -0.011 0.000 1.128 180 V HN 0.707 nan 8.190 nan 0.000 0.581 181 E N 1.840 122.033 120.200 -0.012 0.000 2.314 181 E HA 0.159 4.509 4.350 -0.001 0.000 0.225 181 E C -0.976 175.617 176.600 -0.012 0.000 1.095 181 E CA -0.197 56.196 56.400 -0.013 0.000 0.703 181 E CB -0.052 29.637 29.700 -0.017 0.000 0.955 181 E HN 0.283 nan 8.360 nan 0.000 0.437 182 K N -0.828 119.566 120.400 -0.009 0.000 3.761 182 K HA -0.142 4.177 4.320 -0.001 0.000 0.608 182 K C -1.188 175.406 176.600 -0.009 0.000 2.573 182 K CA 0.385 56.667 56.287 -0.008 0.000 1.978 182 K CB -0.768 31.727 32.500 -0.009 0.000 2.706 182 K HN 0.320 nan 8.250 nan 0.000 0.171 183 L N 1.185 122.404 121.223 -0.008 0.000 2.457 183 L HA 0.489 4.829 4.340 -0.001 0.000 0.266 183 L C -0.327 176.538 176.870 -0.007 0.000 0.979 183 L CA 0.133 54.968 54.840 -0.008 0.000 0.857 183 L CB 1.610 43.665 42.059 -0.007 0.000 1.213 183 L HN 0.734 nan 8.230 nan 0.000 0.418 184 A N 3.371 126.186 122.820 -0.008 0.000 2.526 184 A HA 0.346 4.665 4.320 -0.001 0.000 0.287 184 A C 0.279 177.859 177.584 -0.006 0.000 1.232 184 A CA 0.309 52.342 52.037 -0.007 0.000 0.900 184 A CB -0.528 18.467 19.000 -0.008 0.000 1.077 184 A HN 0.697 nan 8.150 nan 0.000 0.535 185 E N 0.000 120.197 120.200 -0.005 0.000 2.725 185 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 185 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 185 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440