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 1vsa_1_T DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN 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 0.000 176.076 176.300 -0.374 0.000 1.140 1 M CA 0.000 55.046 55.300 -0.423 0.000 0.988 1 M CB 0.000 32.227 32.600 -0.621 0.000 1.302 2 E N 2.844 122.958 120.200 -0.143 0.000 2.028 2 E HA 0.203 4.553 4.350 0.000 0.000 0.275 2 E C -1.127 175.553 176.600 0.133 0.000 1.171 2 E CA -0.319 56.065 56.400 -0.027 0.000 1.186 2 E CB 0.229 29.932 29.700 0.004 0.000 1.256 2 E HN 0.677 nan 8.360 nan 0.000 0.474 3 Y N 1.745 122.023 120.300 -0.037 0.000 2.677 3 Y HA -0.031 4.519 4.550 0.000 0.000 0.335 3 Y C 1.213 177.119 175.900 0.009 0.000 1.162 3 Y CA -0.373 57.721 58.100 -0.009 0.000 1.483 3 Y CB 0.369 38.829 38.460 -0.000 0.000 1.209 3 Y HN 0.265 nan 8.280 nan 0.000 0.528 4 R N 3.905 124.475 120.500 0.117 0.000 2.582 4 R HA 0.376 4.716 4.340 0.000 0.000 0.271 4 R C -0.969 175.344 176.300 0.021 0.000 1.078 4 R CA -0.339 55.794 56.100 0.054 0.000 1.127 4 R CB 0.591 30.906 30.300 0.025 0.000 1.038 4 R HN 0.596 nan 8.270 nan 0.000 0.500 5 L N 1.555 122.788 121.223 0.017 0.000 2.397 5 L HA 0.423 4.763 4.340 0.000 0.000 0.251 5 L C -0.527 176.323 176.870 -0.032 0.000 1.064 5 L CA -0.658 54.179 54.840 -0.004 0.000 0.859 5 L CB 2.082 44.143 42.059 0.004 0.000 1.468 5 L HN 0.748 nan 8.230 nan 0.000 0.411 6 K N 1.258 121.626 120.400 -0.053 0.000 3.206 6 K HA 0.792 5.112 4.320 0.000 0.000 0.284 6 K C -0.412 176.013 176.600 -0.292 0.000 1.082 6 K CA 0.213 56.440 56.287 -0.099 0.000 1.536 6 K CB -0.019 32.484 32.500 0.006 0.000 1.993 6 K HN 0.789 nan 8.250 nan 0.000 0.646 7 A N -0.930 121.448 122.820 -0.737 0.000 2.446 7 A HA 0.218 4.538 4.320 0.000 0.000 0.663 7 A C -1.920 175.066 177.584 -0.996 0.000 0.232 7 A CA -0.951 50.527 52.037 -0.932 0.000 0.157 7 A CB -0.990 17.760 19.000 -0.417 0.000 3.812 7 A HN 0.522 nan 8.150 nan 0.000 0.534 8 Y N -0.886 119.546 120.300 0.220 0.000 2.588 8 Y HA 0.712 5.262 4.550 -0.000 0.000 0.343 8 Y C 0.260 176.363 175.900 0.338 0.000 1.065 8 Y CA -0.995 57.319 58.100 0.357 0.000 1.038 8 Y CB 1.222 39.957 38.460 0.459 0.000 1.297 8 Y HN 0.736 nan 8.280 nan 0.000 0.467 9 Y N 1.005 121.285 120.300 -0.033 0.000 2.356 9 Y HA 0.702 5.252 4.550 0.000 0.000 0.341 9 Y C 0.243 175.648 175.900 -0.825 0.000 1.343 9 Y CA -1.075 56.851 58.100 -0.290 0.000 1.570 9 Y CB 1.320 39.684 38.460 -0.161 0.000 1.558 9 Y HN 0.679 nan 8.280 nan 0.000 0.557 10 R N -0.242 120.028 120.500 -0.383 0.000 2.826 10 R HA 0.598 4.938 4.340 0.000 0.000 0.269 10 R C -2.002 174.195 176.300 -0.173 0.000 1.031 10 R CA -0.934 54.871 56.100 -0.490 0.000 0.900 10 R CB 1.293 31.254 30.300 -0.565 0.000 1.318 10 R HN 0.548 nan 8.270 nan 0.000 0.447 11 E N -1.623 118.514 120.200 -0.105 0.000 2.460 11 E HA 0.477 4.827 4.350 0.000 0.000 0.277 11 E C 0.823 177.415 176.600 -0.015 0.000 1.010 11 E CA -0.204 56.172 56.400 -0.040 0.000 0.838 11 E CB 1.100 30.788 29.700 -0.020 0.000 1.448 11 E HN 0.752 nan 8.360 nan 0.000 0.462 12 G N 0.562 109.360 108.800 -0.004 0.000 2.942 12 G HA2 -0.404 3.556 3.960 0.000 0.000 0.244 12 G HA3 -0.404 3.556 3.960 0.000 0.000 0.244 12 G C -0.094 174.814 174.900 0.014 0.000 1.096 12 G CA 1.557 46.660 45.100 0.006 0.000 0.731 12 G HN 0.647 nan 8.290 nan 0.000 0.653 13 E N 0.481 120.696 120.200 0.024 0.000 3.699 13 E HA -0.162 4.188 4.350 0.000 0.000 0.324 13 E C 0.566 177.190 176.600 0.039 0.000 0.801 13 E CA 0.836 57.261 56.400 0.042 0.000 1.045 13 E CB 0.237 29.984 29.700 0.078 0.000 1.006 13 E HN 0.611 nan 8.360 nan 0.000 0.519 14 K N 4.464 124.883 120.400 0.032 0.000 2.237 14 K HA 0.112 4.432 4.320 0.000 0.000 0.270 14 K C -2.067 174.546 176.600 0.022 0.000 1.015 14 K CA -1.334 54.966 56.287 0.022 0.000 0.949 14 K CB 0.783 33.292 32.500 0.016 0.000 0.976 14 K HN 0.026 nan 8.250 nan 0.000 0.472 15 P HA -0.186 nan 4.420 nan 0.000 0.204 15 P C 0.850 178.147 177.300 -0.004 0.000 1.012 15 P CA 0.816 63.914 63.100 -0.003 0.000 0.835 15 P CB -0.165 31.528 31.700 -0.011 0.000 0.603 16 S N -1.105 114.593 115.700 -0.002 0.000 2.462 16 S HA -0.328 4.142 4.470 0.000 0.000 0.255 16 S C 1.595 176.189 174.600 -0.011 0.000 1.058 16 S CA 1.715 59.912 58.200 -0.005 0.000 1.019 16 S CB -1.197 62.004 63.200 0.001 0.000 0.801 16 S HN 0.255 nan 8.310 nan 0.000 0.491 17 A N 1.329 124.145 122.820 -0.007 0.000 1.833 17 A HA 0.188 4.508 4.320 0.000 0.000 0.215 17 A C 2.090 179.660 177.584 -0.025 0.000 1.275 17 A CA 1.189 53.220 52.037 -0.011 0.000 0.602 17 A CB -1.226 17.774 19.000 0.000 0.000 0.929 17 A HN 0.501 nan 8.150 nan 0.000 0.462 18 L N 0.379 121.590 121.223 -0.020 0.000 2.085 18 L HA -0.317 4.023 4.340 0.000 0.000 0.218 18 L C 2.862 179.681 176.870 -0.085 0.000 1.080 18 L CA 2.095 56.902 54.840 -0.056 0.000 0.776 18 L CB -0.746 41.288 42.059 -0.040 0.000 0.891 18 L HN 0.603 nan 8.230 nan 0.000 0.437 19 R N 1.554 122.015 120.500 -0.065 0.000 2.148 19 R HA -0.153 4.187 4.340 0.000 0.000 0.223 19 R C 1.988 178.248 176.300 -0.066 0.000 1.088 19 R CA 1.522 57.576 56.100 -0.077 0.000 0.985 19 R CB -1.036 29.225 30.300 -0.065 0.000 0.880 19 R HN 0.535 nan 8.270 nan 0.000 0.451 20 R N 0.885 121.357 120.500 -0.047 0.000 2.226 20 R HA -0.041 4.299 4.340 0.000 0.000 0.246 20 R C 1.762 178.035 176.300 -0.045 0.000 1.161 20 R CA 1.581 57.658 56.100 -0.038 0.000 0.997 20 R CB -0.433 29.852 30.300 -0.026 0.000 0.870 20 R HN 0.273 nan 8.270 nan 0.000 0.465 21 A N 0.318 123.103 122.820 -0.059 0.000 1.887 21 A HA 0.309 4.629 4.320 0.000 0.000 0.212 21 A C 1.720 179.257 177.584 -0.078 0.000 1.198 21 A CA 0.926 52.923 52.037 -0.066 0.000 0.628 21 A CB 0.176 19.130 19.000 -0.077 0.000 0.847 21 A HN 0.573 nan 8.150 nan 0.000 0.449 22 G N -1.048 107.692 108.800 -0.099 0.000 3.584 22 G HA2 0.083 4.043 3.960 0.000 0.000 0.223 22 G HA3 0.083 4.043 3.960 0.000 0.000 0.223 22 G C -0.281 174.532 174.900 -0.144 0.000 0.932 22 G CA -0.496 44.534 45.100 -0.117 0.000 1.111 22 G HN 0.156 nan 8.290 nan 0.000 0.689 23 K N 0.508 120.820 120.400 -0.147 0.000 2.126 23 K HA 0.568 4.888 4.320 0.000 0.000 0.257 23 K C 0.366 176.891 176.600 -0.124 0.000 1.007 23 K CA -0.409 55.779 56.287 -0.164 0.000 0.928 23 K CB 1.195 33.569 32.500 -0.211 0.000 1.013 23 K HN 0.162 nan 8.250 nan 0.000 0.473 24 L N 3.886 125.062 121.223 -0.079 0.000 2.506 24 L HA 0.272 4.612 4.340 0.000 0.000 0.247 24 L C -2.265 174.622 176.870 0.027 0.000 1.141 24 L CA -1.869 52.946 54.840 -0.043 0.000 0.973 24 L CB 1.050 43.088 42.059 -0.034 0.000 1.319 24 L HN 0.141 nan 8.230 nan 0.000 0.455 25 P HA 0.315 nan 4.420 nan 0.000 0.268 25 P C 0.157 177.425 177.300 -0.053 0.000 1.204 25 P CA 0.124 63.232 63.100 0.014 0.000 0.768 25 P CB 1.296 32.979 31.700 -0.030 0.000 0.842 26 G N 0.466 109.233 108.800 -0.056 0.000 2.368 26 G HA2 0.440 4.400 3.960 0.000 0.000 0.293 26 G HA3 0.440 4.400 3.960 0.000 0.000 0.293 26 G C -1.893 173.030 174.900 0.038 0.000 1.467 26 G CA -0.473 44.613 45.100 -0.023 0.000 0.804 26 G HN 0.350 nan 8.290 nan 0.000 0.535 27 V N 1.818 121.828 119.914 0.160 0.000 2.715 27 V HA 0.823 4.943 4.120 0.000 0.000 0.310 27 V C 0.326 176.521 176.094 0.168 0.000 1.054 27 V CA -0.813 61.586 62.300 0.164 0.000 0.928 27 V CB 1.760 33.730 31.823 0.244 0.000 1.007 27 V HN 1.055 nan 8.190 nan 0.000 0.437 28 M N 4.523 124.202 119.600 0.132 0.000 2.821 28 M HA 0.790 5.270 4.480 0.000 0.000 0.304 28 M C -1.094 175.261 176.300 0.091 0.000 1.233 28 M CA -0.504 54.852 55.300 0.094 0.000 0.851 28 M CB 1.873 34.560 32.600 0.146 0.000 1.723 28 M HN 0.936 nan 8.290 nan 0.000 0.493 29 Y N -1.654 118.606 120.300 -0.066 0.000 3.074 29 Y HA 0.587 5.137 4.550 -0.000 0.000 0.399 29 Y C -1.860 173.720 175.900 -0.533 0.000 1.285 29 Y CA -1.034 56.961 58.100 -0.175 0.000 1.129 29 Y CB -0.244 38.190 38.460 -0.043 0.000 2.167 29 Y HN 1.063 nan 8.280 nan 0.000 0.412 30 N N -0.765 117.989 118.700 0.089 0.000 3.575 30 N HA 0.274 5.014 4.740 0.000 0.000 0.343 30 N C -0.898 174.782 175.510 0.283 0.000 1.574 30 N CA -0.675 52.252 53.050 -0.205 0.000 0.832 30 N CB 0.387 38.760 38.487 -0.190 0.000 2.151 30 N HN 0.790 nan 8.380 nan 0.000 0.552 31 R N -1.010 119.657 120.500 0.279 0.000 2.363 31 R HA 0.318 4.658 4.340 0.000 0.000 0.236 31 R C -0.286 175.897 176.300 -0.195 0.000 0.966 31 R CA 0.541 56.665 56.100 0.041 0.000 1.100 31 R CB -0.675 29.610 30.300 -0.025 0.000 1.125 31 R HN 0.546 nan 8.270 nan 0.000 0.514 32 H N -0.135 118.954 119.070 0.030 0.000 2.274 32 H HA 0.313 4.869 4.556 0.000 0.000 0.271 32 H C 0.302 175.628 175.328 -0.003 0.000 0.945 32 H CA 0.635 56.688 56.048 0.007 0.000 1.200 32 H CB 0.225 29.985 29.762 -0.003 0.000 1.456 32 H HN 0.167 nan 8.280 nan 0.000 0.536 33 L N -1.435 119.877 121.223 0.149 0.000 2.741 33 L HA 0.581 4.921 4.340 0.000 0.000 0.256 33 L C -1.791 175.128 176.870 0.080 0.000 1.084 33 L CA -1.234 53.650 54.840 0.074 0.000 1.021 33 L CB 1.126 43.219 42.059 0.056 0.000 1.588 33 L HN 0.257 nan 8.230 nan 0.000 0.368 34 N N -1.449 117.289 118.700 0.064 0.000 2.484 34 N HA 0.799 5.539 4.740 0.000 0.000 0.269 34 N C -1.502 174.039 175.510 0.052 0.000 1.237 34 N CA -0.866 52.245 53.050 0.101 0.000 0.838 34 N CB 2.079 40.637 38.487 0.118 0.000 1.593 34 N HN 0.838 nan 8.380 nan 0.000 0.485 35 R N -0.210 120.318 120.500 0.046 0.000 2.808 35 R HA 0.442 4.782 4.340 0.000 0.000 0.272 35 R C -1.162 175.129 176.300 -0.015 0.000 0.995 35 R CA -0.898 55.196 56.100 -0.009 0.000 0.917 35 R CB 1.607 31.866 30.300 -0.069 0.000 1.217 35 R HN 0.569 nan 8.270 nan 0.000 0.471 36 K N 2.132 122.507 120.400 -0.043 0.000 2.316 36 K HA 0.294 4.614 4.320 0.000 0.000 0.289 36 K C -0.445 176.092 176.600 -0.105 0.000 1.070 36 K CA -0.419 55.837 56.287 -0.051 0.000 0.928 36 K CB 1.052 33.525 32.500 -0.045 0.000 1.039 36 K HN 0.346 nan 8.250 nan 0.000 0.480 37 V N 0.286 120.148 119.914 -0.087 0.000 3.182 37 V HA 0.697 4.817 4.120 0.000 0.000 0.308 37 V C -1.018 175.082 176.094 0.009 0.000 1.240 37 V CA -1.249 60.986 62.300 -0.109 0.000 1.063 37 V CB 1.395 33.155 31.823 -0.105 0.000 1.076 37 V HN 0.859 nan 8.190 nan 0.000 0.446 38 Y N -1.376 118.942 120.300 0.031 0.000 2.641 38 Y HA 0.911 5.461 4.550 0.000 0.000 0.333 38 Y C -1.497 174.471 175.900 0.114 0.000 1.174 38 Y CA -0.987 57.140 58.100 0.046 0.000 1.057 38 Y CB 1.504 39.996 38.460 0.054 0.000 1.322 38 Y HN 0.568 nan 8.280 nan 0.000 0.457 39 V N 0.008 120.110 119.914 0.314 0.000 5.798 39 V HA 0.398 4.518 4.120 0.000 0.000 0.309 39 V C -1.782 174.430 176.094 0.197 0.000 1.652 39 V CA -0.475 62.015 62.300 0.316 0.000 0.731 39 V CB 1.449 33.281 31.823 0.014 0.000 1.366 39 V HN 0.822 nan 8.190 nan 0.000 0.422 40 D N -0.375 120.125 120.400 0.167 0.000 2.879 40 D HA 0.575 5.215 4.640 0.000 0.000 0.236 40 D C 0.286 176.574 176.300 -0.019 0.000 1.171 40 D CA -0.522 53.524 54.000 0.077 0.000 0.868 40 D CB 1.741 42.641 40.800 0.166 0.000 1.598 40 D HN 0.363 nan 8.370 nan 0.000 0.497 41 L N 2.788 123.902 121.223 -0.182 0.000 1.926 41 L HA -0.079 4.261 4.340 0.000 0.000 0.239 41 L C 2.100 178.938 176.870 -0.054 0.000 1.087 41 L CA 0.813 55.360 54.840 -0.489 0.000 0.844 41 L CB -2.091 39.739 42.059 -0.381 0.000 0.906 41 L HN 0.356 nan 8.230 nan 0.000 0.427 42 V N 0.947 120.944 119.914 0.139 0.000 2.355 42 V HA -0.449 3.671 4.120 0.000 0.000 0.240 42 V C 2.925 179.348 176.094 0.549 0.000 1.018 42 V CA 3.409 65.932 62.300 0.372 0.000 1.109 42 V CB -1.636 30.292 31.823 0.175 0.000 0.832 42 V HN 1.018 nan 8.190 nan 0.000 0.495 43 E N 2.161 122.564 120.200 0.339 0.000 2.065 43 E HA -0.327 4.023 4.350 0.000 0.000 0.201 43 E C 2.192 179.008 176.600 0.360 0.000 1.016 43 E CA 2.784 59.342 56.400 0.263 0.000 0.818 43 E CB -1.078 28.728 29.700 0.177 0.000 0.749 43 E HN 0.784 nan 8.360 nan 0.000 0.453 44 F N 1.692 121.727 119.950 0.142 0.000 2.053 44 F HA -0.352 4.175 4.527 -0.000 0.000 0.295 44 F C 2.027 178.097 175.800 0.451 0.000 1.102 44 F CA 1.946 60.079 58.000 0.221 0.000 1.225 44 F CB -0.892 38.205 39.000 0.162 0.000 0.961 44 F HN 0.009 nan 8.300 nan 0.000 0.495 45 D N 1.446 121.339 120.400 -0.846 0.000 2.087 45 D HA -0.181 4.459 4.640 0.000 0.000 0.218 45 D C 1.609 177.613 176.300 -0.494 0.000 0.982 45 D CA 1.889 55.379 54.000 -0.851 0.000 0.900 45 D CB -0.539 39.781 40.800 -0.800 0.000 1.072 45 D HN 0.523 nan 8.370 nan 0.000 0.459 46 K N 0.311 120.580 120.400 -0.219 0.000 3.007 46 K HA -0.051 4.269 4.320 0.000 0.000 0.240 46 K C 0.561 177.091 176.600 -0.118 0.000 0.807 46 K CA 0.286 56.477 56.287 -0.160 0.000 0.993 46 K CB -0.095 32.385 32.500 -0.034 0.000 0.856 46 K HN 0.085 nan 8.250 nan 0.000 0.449 47 V N -0.663 119.146 119.914 -0.175 0.000 3.744 47 V HA -0.077 4.043 4.120 0.000 0.000 0.183 47 V C 1.355 177.422 176.094 -0.046 0.000 1.397 47 V CA 0.261 62.539 62.300 -0.037 0.000 1.244 47 V CB -0.636 31.234 31.823 0.078 0.000 1.227 47 V HN 0.426 nan 8.190 nan 0.000 0.569 48 F N 2.900 122.848 119.950 -0.003 0.000 2.250 48 F HA -0.078 4.449 4.527 -0.000 0.000 0.301 48 F C 1.886 177.706 175.800 0.034 0.000 1.077 48 F CA 1.427 59.432 58.000 0.009 0.000 1.348 48 F CB -0.890 38.083 39.000 -0.045 0.000 1.040 48 F HN 0.003 nan 8.300 nan 0.000 0.509 49 R N 0.675 120.526 120.500 -1.082 0.000 2.421 49 R HA -0.076 4.264 4.340 0.000 0.000 0.208 49 R C 0.874 177.053 176.300 -0.201 0.000 1.103 49 R CA 1.233 56.856 56.100 -0.796 0.000 1.065 49 R CB -0.501 29.369 30.300 -0.718 0.000 0.839 49 R HN 0.628 nan 8.270 nan 0.000 0.480 50 Q N -2.757 117.048 119.800 0.008 0.000 2.024 50 Q HA 0.217 4.557 4.340 0.000 0.000 0.227 50 Q C 0.355 176.593 176.000 0.397 0.000 0.720 50 Q CA 0.314 56.201 55.803 0.141 0.000 0.884 50 Q CB 1.351 30.122 28.738 0.055 0.000 1.212 50 Q HN 0.236 nan 8.270 nan 0.000 0.450 51 A N -0.020 123.005 122.820 0.343 0.000 2.568 51 A HA 0.371 4.691 4.320 0.000 0.000 0.287 51 A C 0.908 178.559 177.584 0.113 0.000 0.967 51 A CA -0.144 52.055 52.037 0.271 0.000 1.004 51 A CB 0.324 19.460 19.000 0.226 0.000 1.233 51 A HN 0.076 nan 8.150 nan 0.000 0.513 52 S N 0.938 116.650 115.700 0.021 0.000 2.349 52 S HA -0.085 4.385 4.470 0.000 0.000 0.216 52 S C 1.340 175.820 174.600 -0.200 0.000 1.033 52 S CA 1.712 59.892 58.200 -0.032 0.000 1.021 52 S CB -0.228 63.005 63.200 0.054 0.000 0.968 52 S HN 0.884 nan 8.310 nan 0.000 0.426 53 I N -0.167 120.062 120.570 -0.569 0.000 3.654 53 I HA 0.421 4.591 4.170 0.000 0.000 0.337 53 I C 0.074 175.985 176.117 -0.344 0.000 1.568 53 I CA -0.212 60.871 61.300 -0.362 0.000 1.115 53 I CB -1.279 36.589 38.000 -0.221 0.000 1.300 53 I HN 0.165 nan 8.210 nan 0.000 0.471 54 H N -0.627 118.495 119.070 0.086 0.000 5.131 54 H HA 0.467 5.023 4.556 0.000 0.000 0.094 54 H C 0.226 175.577 175.328 0.040 0.000 1.308 54 H CA -0.034 56.060 56.048 0.075 0.000 0.586 54 H CB 0.292 30.128 29.762 0.122 0.000 1.644 54 H HN 0.184 nan 8.280 nan 0.000 0.173 55 H N 0.364 119.564 119.070 0.217 0.000 3.348 55 H HA 0.479 5.035 4.556 0.000 0.000 0.199 55 H C -0.104 175.272 175.328 0.080 0.000 1.596 55 H CA -0.166 55.938 56.048 0.092 0.000 1.703 55 H CB 1.083 30.872 29.762 0.045 0.000 1.296 55 H HN 0.226 nan 8.280 nan 0.000 0.970 56 V N -0.607 119.443 119.914 0.227 0.000 3.141 56 V HA 0.639 4.759 4.120 0.000 0.000 0.312 56 V C -0.662 175.501 176.094 0.115 0.000 1.157 56 V CA -0.825 61.561 62.300 0.143 0.000 1.041 56 V CB 2.274 34.168 31.823 0.118 0.000 1.071 56 V HN 0.541 nan 8.190 nan 0.000 0.441 57 I N 0.564 121.221 120.570 0.145 0.000 2.994 57 I HA 0.795 4.965 4.170 0.000 0.000 0.306 57 I C -0.541 175.660 176.117 0.140 0.000 1.195 57 I CA -0.546 60.845 61.300 0.151 0.000 1.001 57 I CB 2.364 40.457 38.000 0.155 0.000 1.244 57 I HN 0.693 nan 8.210 nan 0.000 0.437 58 V N 5.192 125.173 119.914 0.112 0.000 3.234 58 V HA 0.596 4.716 4.120 0.000 0.000 0.317 58 V C -0.771 175.352 176.094 0.048 0.000 1.081 58 V CA -0.798 61.556 62.300 0.090 0.000 1.037 58 V CB 1.589 33.454 31.823 0.070 0.000 1.148 58 V HN 0.431 nan 8.190 nan 0.000 0.453 59 L N 1.172 122.411 121.223 0.028 0.000 2.470 59 L HA 0.450 4.790 4.340 0.000 0.000 0.268 59 L C -0.310 176.543 176.870 -0.027 0.000 0.964 59 L CA -0.568 54.244 54.840 -0.047 0.000 0.839 59 L CB 1.702 43.679 42.059 -0.137 0.000 1.276 59 L HN 0.615 nan 8.230 nan 0.000 0.403 60 E N 3.081 123.259 120.200 -0.038 0.000 2.220 60 E HA 0.163 4.513 4.350 0.000 0.000 0.272 60 E C -0.643 175.992 176.600 0.059 0.000 1.099 60 E CA -0.382 56.025 56.400 0.011 0.000 0.907 60 E CB 0.941 30.653 29.700 0.021 0.000 1.022 60 E HN 0.238 nan 8.360 nan 0.000 0.428 61 L N 7.364 128.641 121.223 0.089 0.000 2.352 61 L HA 0.204 4.544 4.340 0.000 0.000 0.272 61 L C -1.546 175.440 176.870 0.193 0.000 1.109 61 L CA -1.699 53.251 54.840 0.185 0.000 0.952 61 L CB 0.837 42.960 42.059 0.106 0.000 1.314 61 L HN 0.229 nan 8.230 nan 0.000 0.427 62 P HA -0.251 nan 4.420 nan 0.000 0.219 62 P C 0.646 177.966 177.300 0.034 0.000 1.151 62 P CA 1.394 64.507 63.100 0.022 0.000 0.850 62 P CB 0.014 31.609 31.700 -0.175 0.000 0.784 63 D N -0.921 119.558 120.400 0.130 0.000 2.413 63 D HA 0.036 4.676 4.640 0.000 0.000 0.262 63 D C 0.859 177.201 176.300 0.069 0.000 1.254 63 D CA 0.578 54.642 54.000 0.107 0.000 0.942 63 D CB -1.610 39.300 40.800 0.182 0.000 0.937 63 D HN 0.224 nan 8.370 nan 0.000 0.508 64 G N -0.065 108.767 108.800 0.053 0.000 2.368 64 G HA2 -0.241 3.719 3.960 0.000 0.000 0.290 64 G HA3 -0.241 3.719 3.960 0.000 0.000 0.290 64 G C -0.424 174.498 174.900 0.038 0.000 1.098 64 G CA 0.150 45.272 45.100 0.036 0.000 1.073 64 G HN 0.697 nan 8.290 nan 0.000 0.511 65 Q N -0.653 119.175 119.800 0.046 0.000 2.468 65 Q HA 0.517 4.857 4.340 0.000 0.000 0.263 65 Q C 0.167 176.191 176.000 0.039 0.000 0.979 65 Q CA -0.353 55.472 55.803 0.037 0.000 0.932 65 Q CB 1.005 29.763 28.738 0.033 0.000 1.462 65 Q HN 0.368 nan 8.270 nan 0.000 0.403 66 S N 1.846 117.564 115.700 0.031 0.000 2.477 66 S HA 0.637 5.107 4.470 0.000 0.000 0.261 66 S C -0.968 173.654 174.600 0.036 0.000 1.197 66 S CA -0.542 57.677 58.200 0.032 0.000 1.015 66 S CB 0.548 63.766 63.200 0.030 0.000 1.077 66 S HN 0.543 nan 8.310 nan 0.000 0.505 67 L N 2.408 123.659 121.223 0.047 0.000 2.973 67 L HA 0.305 4.645 4.340 0.000 0.000 0.254 67 L C -3.053 173.875 176.870 0.097 0.000 0.947 67 L CA -1.193 53.688 54.840 0.069 0.000 1.064 67 L CB 2.108 44.219 42.059 0.087 0.000 1.534 67 L HN 0.376 nan 8.230 nan 0.000 0.504 68 P HA 0.405 nan 4.420 nan 0.000 0.280 68 P C -0.774 176.580 177.300 0.091 0.000 1.300 68 P CA 0.309 63.456 63.100 0.078 0.000 0.785 68 P CB 1.226 32.956 31.700 0.050 0.000 0.874 69 T N 2.732 117.370 114.554 0.140 0.000 2.693 69 T HA 0.572 4.922 4.350 0.000 0.000 0.304 69 T C -0.931 173.873 174.700 0.174 0.000 1.471 69 T CA -0.462 61.706 62.100 0.113 0.000 0.993 69 T CB 1.113 70.015 68.868 0.056 0.000 1.554 69 T HN 0.225 nan 8.240 nan 0.000 0.496 70 L N 0.507 121.772 121.223 0.070 0.000 2.720 70 L HA 0.588 4.928 4.340 0.000 0.000 0.261 70 L C -0.279 176.632 176.870 0.068 0.000 1.046 70 L CA -1.109 53.816 54.840 0.142 0.000 0.886 70 L CB 2.088 44.208 42.059 0.101 0.000 1.493 70 L HN 0.506 nan 8.230 nan 0.000 0.407 71 V N 0.836 120.845 119.914 0.159 0.000 3.747 71 V HA 0.181 4.301 4.120 0.000 0.000 0.299 71 V C 0.207 176.325 176.094 0.040 0.000 1.103 71 V CA 0.083 62.465 62.300 0.138 0.000 1.154 71 V CB 0.581 32.473 31.823 0.115 0.000 1.127 71 V HN 0.852 nan 8.190 nan 0.000 0.482 72 R N 1.260 121.786 120.500 0.042 0.000 2.446 72 R HA 0.359 4.699 4.340 0.000 0.000 0.194 72 R C -1.242 175.090 176.300 0.054 0.000 1.204 72 R CA -0.228 55.888 56.100 0.027 0.000 0.763 72 R CB -0.104 30.201 30.300 0.008 0.000 1.430 72 R HN 0.814 nan 8.270 nan 0.000 0.339 73 Q N 0.416 120.238 119.800 0.036 0.000 3.651 73 Q HA 0.041 4.381 4.340 0.000 0.000 0.113 73 Q C -2.212 173.798 176.000 0.017 0.000 0.947 73 Q CA 0.178 56.000 55.803 0.030 0.000 1.297 73 Q CB 0.274 29.052 28.738 0.066 0.000 1.137 73 Q HN 0.262 nan 8.270 nan 0.000 0.588 74 V N 3.681 123.589 119.914 -0.010 0.000 2.789 74 V HA 0.736 4.856 4.120 0.000 0.000 0.311 74 V C -0.902 175.178 176.094 -0.024 0.000 1.073 74 V CA -0.830 61.458 62.300 -0.020 0.000 0.921 74 V CB 2.440 34.230 31.823 -0.055 0.000 1.009 74 V HN 0.788 nan 8.190 nan 0.000 0.426 75 N N 3.753 122.447 118.700 -0.010 0.000 2.682 75 N HA 0.477 5.217 4.740 0.000 0.000 0.252 75 N C -0.485 175.035 175.510 0.018 0.000 1.081 75 N CA -0.389 52.656 53.050 -0.007 0.000 0.844 75 N CB 1.523 39.993 38.487 -0.029 0.000 1.167 75 N HN 0.732 nan 8.380 nan 0.000 0.523 76 L N 0.286 121.514 121.223 0.007 0.000 2.473 76 L HA 0.224 4.564 4.340 0.000 0.000 0.265 76 L C 0.174 177.061 176.870 0.029 0.000 1.243 76 L CA 0.099 54.949 54.840 0.017 0.000 0.822 76 L CB 0.674 42.738 42.059 0.008 0.000 1.101 76 L HN 0.441 nan 8.230 nan 0.000 0.507 77 D N 1.083 121.504 120.400 0.035 0.000 2.639 77 D HA 0.084 4.724 4.640 0.000 0.000 0.233 77 D C 1.074 177.392 176.300 0.029 0.000 1.161 77 D CA -0.367 53.654 54.000 0.035 0.000 1.003 77 D CB 0.355 41.179 40.800 0.039 0.000 1.034 77 D HN 0.491 nan 8.370 nan 0.000 0.514 78 K N 1.988 122.402 120.400 0.024 0.000 2.450 78 K HA -0.405 3.915 4.320 0.000 0.000 0.211 78 K C 1.360 177.973 176.600 0.021 0.000 0.957 78 K CA 1.355 57.654 56.287 0.020 0.000 0.914 78 K CB -0.953 31.558 32.500 0.018 0.000 1.105 78 K HN 0.318 nan 8.250 nan 0.000 0.505 79 R N 1.917 122.430 120.500 0.022 0.000 2.227 79 R HA -0.196 4.144 4.340 0.000 0.000 0.259 79 R C 2.173 178.487 176.300 0.023 0.000 1.139 79 R CA 2.546 58.659 56.100 0.022 0.000 0.969 79 R CB -0.734 29.580 30.300 0.022 0.000 0.903 79 R HN 0.843 nan 8.270 nan 0.000 0.452 80 R N -2.122 118.394 120.500 0.028 0.000 2.947 80 R HA 0.222 4.562 4.340 0.000 0.000 0.091 80 R C 0.278 176.600 176.300 0.036 0.000 0.497 80 R CA -0.577 55.542 56.100 0.031 0.000 0.291 80 R CB 0.467 30.787 30.300 0.033 0.000 0.295 80 R HN 0.020 nan 8.270 nan 0.000 0.316 81 R N 1.019 121.547 120.500 0.046 0.000 2.903 81 R HA 0.402 4.742 4.340 0.000 0.000 0.363 81 R C -0.827 175.521 176.300 0.078 0.000 1.161 81 R CA -0.198 55.936 56.100 0.056 0.000 1.109 81 R CB 0.461 30.795 30.300 0.058 0.000 1.399 81 R HN 0.391 nan 8.270 nan 0.000 0.587 82 R N 1.014 121.558 120.500 0.074 0.000 2.655 82 R HA 0.266 4.606 4.340 0.000 0.000 0.261 82 R C -2.587 173.759 176.300 0.077 0.000 1.624 82 R CA -1.696 54.461 56.100 0.095 0.000 1.655 82 R CB 1.250 31.599 30.300 0.081 0.000 1.356 82 R HN 0.251 nan 8.270 nan 0.000 0.684 83 P HA -0.265 nan 4.420 nan 0.000 0.282 83 P C 0.251 177.585 177.300 0.057 0.000 1.406 83 P CA 0.887 64.023 63.100 0.059 0.000 1.018 83 P CB 0.699 32.433 31.700 0.057 0.000 0.835 84 E N -1.273 118.965 120.200 0.064 0.000 3.555 84 E HA 0.047 4.397 4.350 0.000 0.000 0.187 84 E C 0.070 176.744 176.600 0.123 0.000 1.267 84 E CA -0.228 56.217 56.400 0.075 0.000 1.353 84 E CB 0.139 29.885 29.700 0.076 0.000 2.031 84 E HN 0.595 nan 8.360 nan 0.000 0.522 85 H N 1.207 120.293 119.070 0.026 0.000 2.499 85 H HA 0.544 5.100 4.556 0.000 0.000 0.340 85 H C -0.528 174.825 175.328 0.043 0.000 1.148 85 H CA -0.960 55.110 56.048 0.036 0.000 1.215 85 H CB 1.870 31.656 29.762 0.040 0.000 1.529 85 H HN 0.188 nan 8.280 nan 0.000 0.510 86 V N 1.166 121.452 119.914 0.620 0.000 3.113 86 V HA 0.543 4.663 4.120 0.000 0.000 0.316 86 V C -0.896 175.379 176.094 0.301 0.000 1.125 86 V CA -0.951 61.539 62.300 0.316 0.000 1.026 86 V CB 2.083 34.014 31.823 0.179 0.000 1.080 86 V HN 0.812 nan 8.190 nan 0.000 0.444 87 D N 0.247 120.753 120.400 0.177 0.000 2.423 87 D HA 0.831 5.471 4.640 0.000 0.000 0.235 87 D C -1.395 175.016 176.300 0.185 0.000 1.011 87 D CA -0.046 54.054 54.000 0.166 0.000 0.963 87 D CB 2.424 43.302 40.800 0.130 0.000 1.349 87 D HN 0.745 nan 8.370 nan 0.000 0.508 88 F N 1.202 121.065 119.950 -0.146 0.000 2.639 88 F HA 0.484 5.011 4.527 -0.000 0.000 0.326 88 F C -2.398 173.182 175.800 -0.368 0.000 1.150 88 F CA -0.987 56.906 58.000 -0.177 0.000 1.057 88 F CB 0.974 39.898 39.000 -0.126 0.000 1.300 88 F HN 0.293 nan 8.300 nan 0.000 0.486 89 F N 6.930 126.252 119.950 -1.046 0.000 2.507 89 F HA 0.666 5.193 4.527 0.000 0.000 0.325 89 F C -0.379 174.854 175.800 -0.946 0.000 1.116 89 F CA -0.822 56.638 58.000 -0.901 0.000 0.930 89 F CB 1.398 40.127 39.000 -0.451 0.000 1.146 89 F HN 0.540 nan 8.300 nan 0.000 0.447 90 V N 5.851 125.189 119.914 -0.960 0.000 4.012 90 V HA 0.136 4.256 4.120 0.000 0.000 0.284 90 V C -0.092 175.997 176.094 -0.009 0.000 1.020 90 V CA 0.061 62.077 62.300 -0.473 0.000 1.039 90 V CB 0.698 32.287 31.823 -0.390 0.000 1.203 90 V HN 0.675 nan 8.190 nan 0.000 0.456 91 L N 0.815 122.055 121.223 0.028 0.000 2.332 91 L HA 0.616 4.956 4.340 0.000 0.000 0.269 91 L C -0.325 176.631 176.870 0.144 0.000 1.016 91 L CA -0.273 54.635 54.840 0.114 0.000 0.809 91 L CB 1.794 43.889 42.059 0.061 0.000 1.280 91 L HN 0.628 nan 8.230 nan 0.000 0.447 92 S N -0.758 115.023 115.700 0.134 0.000 2.546 92 S HA 0.117 4.587 4.470 0.000 0.000 0.272 92 S C 0.261 174.901 174.600 0.068 0.000 1.140 92 S CA -0.632 57.640 58.200 0.120 0.000 0.920 92 S CB 1.541 64.847 63.200 0.177 0.000 1.083 92 S HN 0.779 nan 8.310 nan 0.000 0.476 93 D N 2.165 122.599 120.400 0.056 0.000 2.126 93 D HA -0.150 4.490 4.640 0.000 0.000 0.190 93 D C -0.012 176.305 176.300 0.028 0.000 1.001 93 D CA 1.427 55.448 54.000 0.035 0.000 0.841 93 D CB 0.046 40.865 40.800 0.032 0.000 0.949 93 D HN 0.655 nan 8.370 nan 0.000 0.446 94 E N 1.837 122.057 120.200 0.034 0.000 2.603 94 E HA 0.036 4.386 4.350 0.000 0.000 0.242 94 E C -2.117 174.486 176.600 0.004 0.000 1.083 94 E CA -0.642 55.769 56.400 0.019 0.000 0.950 94 E CB 0.465 30.179 29.700 0.024 0.000 0.952 94 E HN 0.251 nan 8.360 nan 0.000 0.498 95 P HA -0.189 nan 4.420 nan 0.000 0.278 95 P C -0.904 176.371 177.300 -0.042 0.000 1.259 95 P CA 0.501 63.587 63.100 -0.024 0.000 0.843 95 P CB 0.446 32.129 31.700 -0.029 0.000 0.821 96 V N -1.342 118.539 119.914 -0.055 0.000 3.120 96 V HA 0.432 4.552 4.120 0.000 0.000 0.303 96 V C -0.524 175.516 176.094 -0.090 0.000 1.238 96 V CA -0.788 61.462 62.300 -0.084 0.000 1.008 96 V CB 2.135 33.908 31.823 -0.083 0.000 1.064 96 V HN 0.684 nan 8.190 nan 0.000 0.434 97 E N 3.698 123.829 120.200 -0.115 0.000 2.224 97 E HA 0.810 5.160 4.350 0.000 0.000 0.265 97 E C -0.831 175.672 176.600 -0.162 0.000 0.878 97 E CA -0.724 55.592 56.400 -0.140 0.000 0.759 97 E CB 2.754 32.359 29.700 -0.158 0.000 1.164 97 E HN 0.721 nan 8.360 nan 0.000 0.414 98 M N 2.850 122.349 119.600 -0.168 0.000 2.788 98 M HA 0.411 4.891 4.480 0.000 0.000 0.291 98 M C -1.441 174.722 176.300 -0.229 0.000 1.213 98 M CA -1.054 54.168 55.300 -0.130 0.000 0.768 98 M CB 1.880 34.453 32.600 -0.044 0.000 1.766 98 M HN 0.736 nan 8.290 nan 0.000 0.460 99 Y N 1.758 122.019 120.300 -0.066 0.000 2.850 99 Y HA 0.320 4.870 4.550 0.000 0.000 0.360 99 Y C 0.353 176.230 175.900 -0.038 0.000 1.174 99 Y CA -0.761 57.303 58.100 -0.061 0.000 1.373 99 Y CB -0.170 38.228 38.460 -0.103 0.000 1.487 99 Y HN 0.371 nan 8.280 nan 0.000 0.553 100 V N -0.853 119.096 119.914 0.058 0.000 3.747 100 V HA 0.130 4.250 4.120 0.000 0.000 0.299 100 V C -2.404 173.764 176.094 0.123 0.000 1.103 100 V CA -2.164 60.184 62.300 0.079 0.000 1.154 100 V CB -0.049 31.781 31.823 0.011 0.000 1.127 100 V HN 0.243 nan 8.190 nan 0.000 0.482 101 P HA 0.233 nan 4.420 nan 0.000 0.269 101 P C -0.404 176.881 177.300 -0.024 0.000 1.263 101 P CA -0.085 63.053 63.100 0.064 0.000 0.813 101 P CB -0.040 31.681 31.700 0.035 0.000 0.868 102 L N 4.366 125.536 121.223 -0.088 0.000 2.803 102 L HA 0.066 4.406 4.340 0.000 0.000 0.241 102 L C 1.033 177.729 176.870 -0.290 0.000 1.404 102 L CA 0.442 55.223 54.840 -0.099 0.000 1.211 102 L CB -1.337 40.718 42.059 -0.007 0.000 1.585 102 L HN 0.194 nan 8.230 nan 0.000 0.430 103 R N 1.481 121.790 120.500 -0.319 0.000 3.563 103 R HA -0.135 4.205 4.340 0.000 0.000 0.297 103 R C -0.443 175.693 176.300 -0.273 0.000 0.645 103 R CA 0.303 56.138 56.100 -0.442 0.000 1.048 103 R CB -0.643 29.537 30.300 -0.200 0.000 0.914 103 R HN 0.176 nan 8.270 nan 0.000 0.358 104 F N 0.908 120.858 119.950 0.000 0.000 2.438 104 F HA 0.444 4.971 4.527 0.000 0.000 0.356 104 F C 0.316 176.112 175.800 -0.007 0.000 1.099 104 F CA -1.443 56.558 58.000 0.002 0.000 1.185 104 F CB 0.467 39.468 39.000 0.003 0.000 1.115 104 F HN -0.066 nan 8.300 nan 0.000 0.526 105 V N 2.165 122.201 119.914 0.203 0.000 2.760 105 V HA 0.962 5.082 4.120 0.000 0.000 0.309 105 V C -0.001 176.138 176.094 0.076 0.000 1.077 105 V CA -0.682 61.691 62.300 0.120 0.000 0.910 105 V CB 1.676 33.545 31.823 0.076 0.000 1.008 105 V HN 1.250 nan 8.190 nan 0.000 0.424 106 G N 0.973 109.802 108.800 0.048 0.000 2.691 106 G HA2 0.530 4.490 3.960 0.000 0.000 0.298 106 G HA3 0.530 4.490 3.960 0.000 0.000 0.298 106 G C -0.404 174.503 174.900 0.011 0.000 1.471 106 G CA 0.236 45.351 45.100 0.026 0.000 0.912 106 G HN 0.894 nan 8.290 nan 0.000 0.553 107 T N -0.528 114.031 114.554 0.007 0.000 3.355 107 T HA 0.480 4.830 4.350 0.000 0.000 0.276 107 T C -2.324 172.375 174.700 -0.001 0.000 1.003 107 T CA -1.328 60.773 62.100 0.002 0.000 0.943 107 T CB 0.598 69.468 68.868 0.004 0.000 1.158 107 T HN 0.278 nan 8.240 nan 0.000 0.513 108 P HA 0.114 nan 4.420 nan 0.000 0.261 108 P C 1.203 178.500 177.300 -0.006 0.000 1.165 108 P CA 0.309 63.406 63.100 -0.005 0.000 0.759 108 P CB 0.392 32.086 31.700 -0.010 0.000 0.772 109 A N 4.673 127.490 122.820 -0.005 0.000 1.948 109 A HA -0.157 4.163 4.320 0.000 0.000 0.220 109 A C 2.370 179.950 177.584 -0.006 0.000 1.177 109 A CA 2.220 54.254 52.037 -0.005 0.000 0.636 109 A CB -1.626 17.372 19.000 -0.004 0.000 0.815 109 A HN 0.628 nan 8.150 nan 0.000 0.449 110 G N -0.358 108.438 108.800 -0.008 0.000 2.459 110 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 110 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 110 G C 1.492 176.386 174.900 -0.011 0.000 1.183 110 G CA 1.453 46.548 45.100 -0.009 0.000 0.776 110 G HN 0.405 nan 8.290 nan 0.000 0.552 111 V N 1.059 120.966 119.914 -0.013 0.000 2.490 111 V HA -0.153 3.967 4.120 0.000 0.000 0.250 111 V C 2.723 178.810 176.094 -0.013 0.000 1.061 111 V CA 2.006 64.297 62.300 -0.015 0.000 1.064 111 V CB -0.574 31.237 31.823 -0.019 0.000 0.670 111 V HN 0.342 nan 8.190 nan 0.000 0.461 112 R N 1.510 122.004 120.500 -0.010 0.000 2.103 112 R HA -0.148 4.192 4.340 0.000 0.000 0.242 112 R C 2.021 178.316 176.300 -0.008 0.000 1.142 112 R CA 2.141 58.236 56.100 -0.008 0.000 0.960 112 R CB -0.766 29.531 30.300 -0.006 0.000 0.858 112 R HN 0.468 nan 8.270 nan 0.000 0.439 113 A N -1.740 121.076 122.820 -0.008 0.000 2.147 113 A HA 0.381 4.701 4.320 0.000 0.000 0.211 113 A C 0.636 178.215 177.584 -0.009 0.000 1.160 113 A CA 0.629 52.661 52.037 -0.007 0.000 0.781 113 A CB 0.155 19.152 19.000 -0.006 0.000 0.842 113 A HN 0.519 nan 8.150 nan 0.000 0.475 114 G N -1.371 107.423 108.800 -0.011 0.000 2.273 114 G HA2 0.487 4.447 3.960 0.000 0.000 0.208 114 G HA3 0.487 4.447 3.960 0.000 0.000 0.208 114 G C -0.111 174.781 174.900 -0.014 0.000 1.779 114 G CA -0.299 44.793 45.100 -0.013 0.000 1.173 114 G HN 1.012 nan 8.290 nan 0.000 0.616 115 G N -0.975 107.814 108.800 -0.017 0.000 2.600 115 G HA2 0.935 4.895 3.960 0.000 0.000 0.303 115 G HA3 0.935 4.895 3.960 0.000 0.000 0.303 115 G C -0.837 174.048 174.900 -0.026 0.000 1.253 115 G CA -0.761 44.328 45.100 -0.020 0.000 0.974 115 G HN 1.115 nan 8.290 nan 0.000 0.483 116 V N 0.280 120.177 119.914 -0.028 0.000 2.914 116 V HA 0.600 4.720 4.120 0.000 0.000 0.314 116 V C 0.078 176.145 176.094 -0.044 0.000 1.084 116 V CA -0.782 61.496 62.300 -0.036 0.000 0.963 116 V CB 1.735 33.539 31.823 -0.031 0.000 1.025 116 V HN 0.906 nan 8.190 nan 0.000 0.432 117 L N 2.116 123.302 121.223 -0.062 0.000 2.387 117 L HA 0.782 5.122 4.340 0.000 0.000 0.266 117 L C -0.748 176.083 176.870 -0.065 0.000 1.059 117 L CA -0.114 54.679 54.840 -0.079 0.000 0.801 117 L CB 1.628 43.604 42.059 -0.137 0.000 1.223 117 L HN 0.757 nan 8.230 nan 0.000 0.456 118 Q N 1.171 120.936 119.800 -0.058 0.000 2.380 118 Q HA 0.209 4.549 4.340 0.000 0.000 0.245 118 Q C -1.281 174.716 176.000 -0.003 0.000 0.893 118 Q CA -0.394 55.390 55.803 -0.031 0.000 0.922 118 Q CB 1.825 30.552 28.738 -0.018 0.000 1.432 118 Q HN 0.792 nan 8.270 nan 0.000 0.434 119 E N 1.927 122.139 120.200 0.019 0.000 2.630 119 E HA 0.219 4.569 4.350 0.000 0.000 0.218 119 E C 0.892 177.573 176.600 0.135 0.000 0.977 119 E CA -0.320 56.148 56.400 0.114 0.000 1.038 119 E CB 0.361 30.173 29.700 0.186 0.000 1.051 119 E HN 0.634 nan 8.360 nan 0.000 0.487 120 I N 0.877 121.490 120.570 0.071 0.000 4.475 120 I HA -0.472 3.698 4.170 0.000 0.000 0.089 120 I C 0.607 176.835 176.117 0.186 0.000 0.638 120 I CA 2.125 63.461 61.300 0.059 0.000 0.756 120 I CB -0.765 37.201 38.000 -0.057 0.000 0.671 120 I HN 0.394 nan 8.210 nan 0.000 0.195 121 H N 1.098 120.216 119.070 0.079 0.000 2.787 121 H HA 0.253 4.809 4.556 0.000 0.000 0.275 121 H C 0.835 176.234 175.328 0.119 0.000 1.183 121 H CA -0.580 55.515 56.048 0.078 0.000 1.290 121 H CB 0.535 30.355 29.762 0.096 0.000 1.438 121 H HN 0.193 nan 8.280 nan 0.000 0.487 122 R N 1.666 122.298 120.500 0.221 0.000 2.316 122 R HA -0.113 4.227 4.340 0.000 0.000 0.232 122 R C 0.197 176.561 176.300 0.107 0.000 1.137 122 R CA 1.216 57.439 56.100 0.205 0.000 1.012 122 R CB 0.036 30.446 30.300 0.183 0.000 0.859 122 R HN 0.728 nan 8.270 nan 0.000 0.474 123 D N -1.614 118.861 120.400 0.125 0.000 3.076 123 D HA 0.383 5.023 4.640 0.000 0.000 0.301 123 D C -0.580 175.880 176.300 0.266 0.000 1.260 123 D CA -0.706 53.382 54.000 0.146 0.000 1.027 123 D CB 0.843 41.730 40.800 0.144 0.000 1.370 123 D HN -0.181 nan 8.370 nan 0.000 0.602 124 I N -1.114 119.661 120.570 0.343 0.000 2.739 124 I HA 0.282 4.452 4.170 0.000 0.000 0.295 124 I C -2.226 173.628 176.117 -0.437 0.000 1.677 124 I CA -0.511 60.979 61.300 0.317 0.000 0.976 124 I CB 1.976 40.077 38.000 0.167 0.000 1.430 124 I HN 0.393 nan 8.210 nan 0.000 0.525 125 L N 7.216 127.733 121.223 -1.178 0.000 2.264 125 L HA 0.801 5.141 4.340 0.000 0.000 0.287 125 L C -0.681 175.918 176.870 -0.452 0.000 1.039 125 L CA -0.308 53.842 54.840 -1.150 0.000 0.829 125 L CB 1.000 42.040 42.059 -1.698 0.000 1.211 125 L HN 0.440 nan 8.230 nan 0.000 0.427 126 V N 1.415 121.149 119.914 -0.300 0.000 3.078 126 V HA 0.649 4.769 4.120 0.000 0.000 0.311 126 V C -0.713 175.295 176.094 -0.143 0.000 1.138 126 V CA -1.166 61.033 62.300 -0.170 0.000 1.007 126 V CB 2.010 33.763 31.823 -0.116 0.000 1.045 126 V HN 0.614 nan 8.190 nan 0.000 0.432 127 K N 1.503 121.841 120.400 -0.103 0.000 2.211 127 K HA 0.797 5.117 4.320 0.000 0.000 0.275 127 K C -1.162 175.398 176.600 -0.067 0.000 1.024 127 K CA -0.412 55.824 56.287 -0.086 0.000 0.887 127 K CB 1.603 34.060 32.500 -0.072 0.000 1.084 127 K HN 0.923 nan 8.250 nan 0.000 0.463 128 V N 2.455 122.331 119.914 -0.063 0.000 3.087 128 V HA 0.386 4.506 4.120 0.000 0.000 0.306 128 V C -0.875 175.196 176.094 -0.039 0.000 1.187 128 V CA -0.651 61.619 62.300 -0.050 0.000 0.999 128 V CB 2.472 34.261 31.823 -0.056 0.000 1.049 128 V HN 0.880 nan 8.190 nan 0.000 0.431 129 S N 5.172 120.855 115.700 -0.028 0.000 2.568 129 S HA 0.237 4.707 4.470 0.000 0.000 0.282 129 S C -1.840 172.754 174.600 -0.010 0.000 1.338 129 S CA -0.242 57.948 58.200 -0.017 0.000 1.045 129 S CB 1.335 64.528 63.200 -0.012 0.000 0.873 129 S HN 0.797 nan 8.310 nan 0.000 0.516 130 P HA -0.100 nan 4.420 nan 0.000 0.217 130 P C 0.959 178.269 177.300 0.017 0.000 1.148 130 P CA 1.299 64.407 63.100 0.013 0.000 0.828 130 P CB 0.203 31.915 31.700 0.020 0.000 0.783 131 R N -1.607 118.899 120.500 0.009 0.000 2.128 131 R HA 0.092 4.432 4.340 0.000 0.000 0.211 131 R C 1.436 177.737 176.300 0.002 0.000 1.067 131 R CA 0.755 56.859 56.100 0.007 0.000 1.010 131 R CB -0.577 29.725 30.300 0.003 0.000 0.922 131 R HN 0.122 nan 8.270 nan 0.000 0.457 132 N N 0.564 119.260 118.700 -0.007 0.000 2.501 132 N HA 0.014 4.754 4.740 0.000 0.000 0.195 132 N C -0.445 175.048 175.510 -0.027 0.000 1.213 132 N CA 0.294 53.333 53.050 -0.019 0.000 0.864 132 N CB 0.181 38.655 38.487 -0.023 0.000 0.999 132 N HN 0.027 nan 8.380 nan 0.000 0.454 133 I N 3.449 124.012 120.570 -0.011 0.000 2.933 133 I HA -0.019 4.151 4.170 0.000 0.000 0.301 133 I C -1.705 174.375 176.117 -0.061 0.000 1.163 133 I CA -1.792 59.498 61.300 -0.018 0.000 1.629 133 I CB -1.492 36.531 38.000 0.038 0.000 1.530 133 I HN 0.027 nan 8.210 nan 0.000 0.755 134 P HA 0.064 nan 4.420 nan 0.000 0.270 134 P C 0.701 177.767 177.300 -0.390 0.000 1.223 134 P CA -0.161 62.816 63.100 -0.205 0.000 0.785 134 P CB 1.082 32.684 31.700 -0.163 0.000 0.923 135 E N 2.105 121.935 120.200 -0.615 0.000 2.011 135 E HA -0.049 4.301 4.350 0.000 0.000 0.191 135 E C 0.190 176.462 176.600 -0.547 0.000 0.980 135 E CA 1.213 57.033 56.400 -0.967 0.000 0.814 135 E CB -0.431 28.515 29.700 -1.257 0.000 0.775 135 E HN 0.566 nan 8.360 nan 0.000 0.454 136 F N -0.115 119.734 119.950 -0.168 0.000 2.588 136 F HA 0.523 5.050 4.527 0.000 0.000 0.318 136 F C -0.081 175.658 175.800 -0.102 0.000 1.155 136 F CA -1.502 56.425 58.000 -0.122 0.000 0.967 136 F CB 0.760 39.685 39.000 -0.125 0.000 1.236 136 F HN -0.028 nan 8.300 nan 0.000 0.455 137 I N 1.745 122.363 120.570 0.079 0.000 3.360 137 I HA 0.274 4.444 4.170 0.000 0.000 0.249 137 I C 0.036 176.180 176.117 0.045 0.000 1.216 137 I CA -0.239 61.079 61.300 0.029 0.000 0.905 137 I CB 1.267 39.267 38.000 0.001 0.000 1.618 137 I HN 0.950 nan 8.210 nan 0.000 0.853 138 E N 1.121 121.334 120.200 0.021 0.000 2.263 138 E HA 0.570 4.920 4.350 0.000 0.000 0.264 138 E C -1.879 174.733 176.600 0.020 0.000 0.923 138 E CA -0.697 55.716 56.400 0.022 0.000 0.802 138 E CB 2.163 31.878 29.700 0.024 0.000 1.228 138 E HN 0.384 nan 8.360 nan 0.000 0.417 139 V N 2.609 122.542 119.914 0.032 0.000 2.777 139 V HA 0.318 4.438 4.120 0.000 0.000 0.306 139 V C -1.239 174.884 176.094 0.049 0.000 1.112 139 V CA -0.832 61.498 62.300 0.049 0.000 0.917 139 V CB 1.990 33.867 31.823 0.090 0.000 1.018 139 V HN 0.745 nan 8.190 nan 0.000 0.426 140 D N 3.297 123.720 120.400 0.037 0.000 2.863 140 D HA 0.648 5.288 4.640 0.000 0.000 0.245 140 D C -1.885 174.429 176.300 0.023 0.000 1.211 140 D CA -0.139 53.879 54.000 0.029 0.000 0.888 140 D CB 2.564 43.377 40.800 0.021 0.000 1.483 140 D HN 0.313 nan 8.370 nan 0.000 0.533 141 V N 2.920 122.847 119.914 0.022 0.000 2.711 141 V HA 0.333 4.453 4.120 0.000 0.000 0.304 141 V C 0.160 176.260 176.094 0.011 0.000 1.097 141 V CA -0.322 61.986 62.300 0.014 0.000 0.906 141 V CB 2.065 33.896 31.823 0.013 0.000 1.015 141 V HN 0.724 nan 8.190 nan 0.000 0.427 142 S N 3.092 118.796 115.700 0.006 0.000 3.386 142 S HA 0.233 4.703 4.470 0.000 0.000 0.181 142 S C 1.388 175.989 174.600 0.002 0.000 0.763 142 S CA 0.539 58.742 58.200 0.005 0.000 0.847 142 S CB 0.321 63.524 63.200 0.005 0.000 0.980 142 S HN 0.921 nan 8.310 nan 0.000 0.676 143 G N 2.631 111.432 108.800 0.001 0.000 3.471 143 G HA2 0.349 4.309 3.960 0.000 0.000 0.254 143 G HA3 0.349 4.309 3.960 0.000 0.000 0.254 143 G C -0.281 174.618 174.900 -0.002 0.000 1.199 143 G CA -0.065 45.034 45.100 -0.000 0.000 1.683 143 G HN 0.195 nan 8.290 nan 0.000 0.625 144 L N 1.096 122.317 121.223 -0.002 0.000 2.278 144 L HA 0.396 4.736 4.340 0.000 0.000 0.287 144 L C -0.160 176.707 176.870 -0.006 0.000 1.072 144 L CA -0.193 54.645 54.840 -0.004 0.000 0.819 144 L CB 1.055 43.112 42.059 -0.004 0.000 1.176 144 L HN 0.195 nan 8.230 nan 0.000 0.435 145 E N 2.944 123.140 120.200 -0.007 0.000 2.283 145 E HA 0.225 4.575 4.350 0.000 0.000 0.271 145 E C 0.397 176.992 176.600 -0.009 0.000 1.031 145 E CA -0.545 55.851 56.400 -0.007 0.000 0.868 145 E CB 1.204 30.901 29.700 -0.005 0.000 1.094 145 E HN 0.340 nan 8.360 nan 0.000 0.401 146 I N 0.423 120.988 120.570 -0.009 0.000 2.553 146 I HA 0.352 4.522 4.170 0.000 0.000 0.295 146 I C 0.408 176.519 176.117 -0.009 0.000 1.128 146 I CA 0.332 61.626 61.300 -0.011 0.000 2.128 146 I CB -1.327 36.666 38.000 -0.011 0.000 1.543 146 I HN 0.540 nan 8.210 nan 0.000 0.970 147 G N 3.211 112.006 108.800 -0.009 0.000 4.260 147 G HA2 0.088 4.048 3.960 0.000 0.000 0.204 147 G HA3 0.088 4.048 3.960 0.000 0.000 0.204 147 G C -0.495 174.401 174.900 -0.007 0.000 0.952 147 G CA -0.406 44.691 45.100 -0.006 0.000 0.815 147 G HN 0.488 nan 8.290 nan 0.000 0.465 148 D N 0.714 121.105 120.400 -0.014 0.000 2.487 148 D HA 0.776 5.416 4.640 0.000 0.000 0.262 148 D C 0.413 176.690 176.300 -0.037 0.000 1.130 148 D CA -0.026 53.959 54.000 -0.024 0.000 1.038 148 D CB 1.744 42.527 40.800 -0.028 0.000 1.142 148 D HN 0.318 nan 8.370 nan 0.000 0.575 149 S N -0.400 115.256 115.700 -0.074 0.000 2.615 149 S HA 0.566 5.036 4.470 0.000 0.000 0.269 149 S C -1.914 172.556 174.600 -0.217 0.000 1.161 149 S CA -1.038 57.101 58.200 -0.102 0.000 0.817 149 S CB 1.177 64.341 63.200 -0.059 0.000 1.131 149 S HN 0.404 nan 8.310 nan 0.000 0.467 150 L N 2.945 124.051 121.223 -0.195 0.000 2.372 150 L HA 0.630 4.970 4.340 0.000 0.000 0.273 150 L C -1.818 174.953 176.870 -0.166 0.000 0.989 150 L CA -0.220 54.480 54.840 -0.234 0.000 0.841 150 L CB 0.687 42.692 42.059 -0.090 0.000 1.225 150 L HN 1.133 nan 8.230 nan 0.000 0.414 151 H N 3.898 122.972 119.070 0.007 0.000 2.646 151 H HA 0.798 5.354 4.556 -0.000 0.000 0.328 151 H C 0.658 175.991 175.328 0.008 0.000 0.998 151 H CA -0.135 55.915 56.048 0.003 0.000 1.225 151 H CB 0.901 30.663 29.762 -0.001 0.000 1.457 151 H HN 0.832 nan 8.280 nan 0.000 0.505 152 A N 2.778 125.685 122.820 0.144 0.000 5.275 152 A HA -0.442 3.878 4.320 0.000 0.000 0.375 152 A C 2.661 180.306 177.584 0.101 0.000 1.552 152 A CA 4.052 56.149 52.037 0.101 0.000 0.785 152 A CB -2.172 16.877 19.000 0.082 0.000 1.536 152 A HN 1.803 nan 8.150 nan 0.000 0.439 153 S N -0.006 115.753 115.700 0.097 0.000 2.456 153 S HA -0.497 3.973 4.470 0.000 0.000 0.359 153 S C 1.249 175.890 174.600 0.068 0.000 1.227 153 S CA 3.067 61.315 58.200 0.081 0.000 1.598 153 S CB -2.006 61.252 63.200 0.095 0.000 1.444 153 S HN 1.172 nan 8.310 nan 0.000 0.483 154 D N 2.252 122.705 120.400 0.087 0.000 4.269 154 D HA -0.193 4.447 4.640 0.000 0.000 0.343 154 D C 1.325 177.634 176.300 0.016 0.000 1.351 154 D CA 1.587 55.604 54.000 0.028 0.000 1.052 154 D CB -1.042 39.732 40.800 -0.043 0.000 0.912 154 D HN 0.409 nan 8.370 nan 0.000 0.642 155 L N 0.343 121.574 121.223 0.013 0.000 2.347 155 L HA -0.057 4.283 4.340 0.000 0.000 0.249 155 L C 0.309 177.185 176.870 0.009 0.000 1.260 155 L CA 1.104 55.950 54.840 0.009 0.000 0.815 155 L CB -0.043 42.022 42.059 0.011 0.000 1.096 155 L HN 0.137 nan 8.230 nan 0.000 0.604 156 K N 1.978 122.381 120.400 0.005 0.000 2.616 156 K HA 0.277 4.597 4.320 0.000 0.000 0.241 156 K C -0.914 175.684 176.600 -0.003 0.000 0.961 156 K CA -0.795 55.493 56.287 0.002 0.000 0.942 156 K CB 1.119 33.620 32.500 0.002 0.000 1.153 156 K HN 0.286 nan 8.250 nan 0.000 0.452 157 L N 1.198 122.419 121.223 -0.005 0.000 2.894 157 L HA 0.062 4.402 4.340 0.000 0.000 0.286 157 L C -2.237 174.625 176.870 -0.013 0.000 1.077 157 L CA -0.764 54.069 54.840 -0.011 0.000 1.070 157 L CB -1.543 40.509 42.059 -0.012 0.000 1.470 157 L HN 0.322 nan 8.230 nan 0.000 0.452 158 P HA 0.236 nan 4.420 nan 0.000 0.274 158 P C -2.419 174.868 177.300 -0.021 0.000 1.264 158 P CA -0.978 62.111 63.100 -0.018 0.000 0.795 158 P CB -0.328 31.359 31.700 -0.021 0.000 1.064 159 P HA 0.095 nan 4.420 nan 0.000 0.268 159 P C 0.794 178.078 177.300 -0.026 0.000 1.204 159 P CA 0.995 64.082 63.100 -0.021 0.000 0.768 159 P CB 0.033 31.721 31.700 -0.019 0.000 0.842 160 G N 0.979 109.764 108.800 -0.024 0.000 2.186 160 G HA2 -0.222 3.738 3.960 0.000 0.000 0.266 160 G HA3 -0.222 3.738 3.960 0.000 0.000 0.266 160 G C 0.171 175.052 174.900 -0.033 0.000 0.982 160 G CA 0.352 45.436 45.100 -0.026 0.000 0.670 160 G HN 0.500 nan 8.290 nan 0.000 0.533 161 V N -0.425 119.469 119.914 -0.033 0.000 3.103 161 V HA 0.901 5.021 4.120 0.000 0.000 0.318 161 V C -0.085 175.988 176.094 -0.036 0.000 1.114 161 V CA -0.097 62.179 62.300 -0.039 0.000 1.020 161 V CB 1.984 33.783 31.823 -0.040 0.000 1.085 161 V HN 0.861 nan 8.190 nan 0.000 0.446 162 E N 0.706 120.880 120.200 -0.042 0.000 2.481 162 E HA 0.421 4.771 4.350 0.000 0.000 0.301 162 E C -1.925 174.648 176.600 -0.045 0.000 0.948 162 E CA -0.724 55.654 56.400 -0.037 0.000 0.804 162 E CB 0.632 30.310 29.700 -0.036 0.000 1.265 162 E HN 0.289 nan 8.360 nan 0.000 0.406 163 L N 2.502 123.705 121.223 -0.034 0.000 2.562 163 L HA 0.444 4.784 4.340 0.000 0.000 0.271 163 L C 0.760 177.607 176.870 -0.039 0.000 1.167 163 L CA 0.811 55.630 54.840 -0.034 0.000 0.917 163 L CB 0.693 42.745 42.059 -0.012 0.000 1.187 163 L HN 0.848 nan 8.230 nan 0.000 0.482 164 A N 5.048 127.831 122.820 -0.061 0.000 3.282 164 A HA 0.603 4.923 4.320 0.000 0.000 0.287 164 A C 0.312 177.874 177.584 -0.037 0.000 1.366 164 A CA 0.081 52.083 52.037 -0.059 0.000 1.069 164 A CB -0.431 18.515 19.000 -0.091 0.000 1.109 164 A HN 0.569 nan 8.150 nan 0.000 0.638 165 V N -3.376 116.531 119.914 -0.011 0.000 4.646 165 V HA 0.587 4.707 4.120 0.000 0.000 0.314 165 V C 0.466 176.571 176.094 0.019 0.000 1.636 165 V CA -0.032 62.278 62.300 0.016 0.000 0.841 165 V CB 0.400 32.251 31.823 0.047 0.000 1.163 165 V HN 0.339 nan 8.190 nan 0.000 0.461 166 S N 1.262 116.981 115.700 0.032 0.000 2.580 166 S HA 0.488 4.958 4.470 0.000 0.000 0.274 166 S C -1.715 172.899 174.600 0.023 0.000 1.329 166 S CA -0.538 57.676 58.200 0.024 0.000 1.036 166 S CB 1.032 64.248 63.200 0.027 0.000 0.919 166 S HN 0.626 nan 8.310 nan 0.000 0.515 167 P HA 0.171 nan 4.420 nan 0.000 0.241 167 P C -0.168 177.138 177.300 0.010 0.000 1.191 167 P CA 0.589 63.694 63.100 0.009 0.000 0.771 167 P CB 0.119 31.817 31.700 -0.004 0.000 0.929 168 E N -0.362 119.836 120.200 -0.004 0.000 3.423 168 E HA 0.084 4.434 4.350 0.000 0.000 0.289 168 E C -0.988 175.599 176.600 -0.022 0.000 1.111 168 E CA -0.055 56.311 56.400 -0.056 0.000 1.182 168 E CB -0.056 29.516 29.700 -0.213 0.000 1.283 168 E HN -0.243 nan 8.360 nan 0.000 0.392 169 E N 0.772 121.017 120.200 0.075 0.000 2.073 169 E HA 0.232 4.582 4.350 0.000 0.000 0.269 169 E C -1.035 175.635 176.600 0.117 0.000 0.917 169 E CA -0.365 56.078 56.400 0.072 0.000 0.757 169 E CB 1.137 30.864 29.700 0.046 0.000 1.111 169 E HN 0.076 nan 8.360 nan 0.000 0.410 170 T N 5.940 120.576 114.554 0.137 0.000 2.761 170 T HA 0.080 4.430 4.350 0.000 0.000 0.287 170 T C 0.986 175.691 174.700 0.007 0.000 0.931 170 T CA -0.014 62.153 62.100 0.112 0.000 1.164 170 T CB -0.049 68.892 68.868 0.122 0.000 0.876 170 T HN 0.465 nan 8.240 nan 0.000 0.534 171 I N -0.057 120.502 120.570 -0.017 0.000 4.147 171 I HA 0.697 4.867 4.170 0.000 0.000 0.329 171 I C 0.173 176.269 176.117 -0.035 0.000 1.424 171 I CA -0.653 60.592 61.300 -0.092 0.000 1.127 171 I CB -0.914 37.007 38.000 -0.132 0.000 1.128 171 I HN 0.516 nan 8.210 nan 0.000 0.417 172 A N 0.579 123.393 122.820 -0.010 0.000 2.586 172 A HA 0.925 5.245 4.320 0.000 0.000 0.291 172 A C -1.200 176.377 177.584 -0.012 0.000 1.062 172 A CA 0.092 52.132 52.037 0.006 0.000 0.666 172 A CB 1.052 20.076 19.000 0.040 0.000 1.281 172 A HN 1.148 nan 8.150 nan 0.000 0.421 173 A N -0.851 121.963 122.820 -0.010 0.000 2.428 173 A HA 0.773 5.093 4.320 0.000 0.000 0.304 173 A C -1.794 175.779 177.584 -0.017 0.000 1.085 173 A CA 0.104 52.129 52.037 -0.019 0.000 0.605 173 A CB 0.210 19.200 19.000 -0.018 0.000 1.393 173 A HN 2.037 nan 8.150 nan 0.000 0.541 174 V N -0.632 119.271 119.914 -0.019 0.000 2.808 174 V HA 0.809 4.929 4.120 0.000 0.000 0.308 174 V C -1.035 175.049 176.094 -0.016 0.000 1.099 174 V CA -0.446 61.843 62.300 -0.019 0.000 0.920 174 V CB 1.568 33.380 31.823 -0.018 0.000 1.014 174 V HN 1.441 nan 8.190 nan 0.000 0.425 175 V N 5.444 125.348 119.914 -0.017 0.000 2.874 175 V HA 0.257 4.377 4.120 0.000 0.000 0.251 175 V C -2.541 173.543 176.094 -0.016 0.000 1.750 175 V CA -0.574 61.718 62.300 -0.014 0.000 0.858 175 V CB 2.630 34.447 31.823 -0.010 0.000 1.228 175 V HN 0.835 nan 8.190 nan 0.000 0.487 176 P HA 0.630 nan 4.420 nan 0.000 0.306 176 P C -2.514 174.778 177.300 -0.012 0.000 1.309 176 P CA -1.021 62.070 63.100 -0.016 0.000 0.759 176 P CB 0.598 32.288 31.700 -0.016 0.000 1.314 177 P HA 0.322 nan 4.420 nan 0.000 0.329 177 P C -0.177 177.118 177.300 -0.008 0.000 1.319 177 P CA 0.101 63.194 63.100 -0.010 0.000 0.742 177 P CB 0.893 32.587 31.700 -0.011 0.000 1.564 178 E N -1.773 118.422 120.200 -0.007 0.000 2.419 178 E HA 0.168 4.518 4.350 0.000 0.000 0.222 178 E C 0.144 176.741 176.600 -0.006 0.000 0.826 178 E CA -0.370 56.027 56.400 -0.006 0.000 0.903 178 E CB 0.120 29.817 29.700 -0.005 0.000 1.838 178 E HN 0.339 nan 8.360 nan 0.000 0.403 179 D N -0.484 119.913 120.400 -0.005 0.000 2.394 179 D HA -0.016 4.624 4.640 0.000 0.000 0.226 179 D C 0.866 177.164 176.300 -0.004 0.000 0.990 179 D CA 0.348 54.345 54.000 -0.005 0.000 0.902 179 D CB 0.797 41.595 40.800 -0.004 0.000 1.038 179 D HN 0.096 nan 8.370 nan 0.000 0.499 180 V N 0.401 120.312 119.914 -0.004 0.000 3.319 180 V HA 0.227 4.347 4.120 0.000 0.000 0.317 180 V C 1.339 177.430 176.094 -0.003 0.000 1.411 180 V CA 0.099 62.397 62.300 -0.003 0.000 1.112 180 V CB -0.034 31.787 31.823 -0.003 0.000 1.031 180 V HN 0.180 nan 8.190 nan 0.000 0.448 181 E N 1.135 121.333 120.200 -0.004 0.000 2.153 181 E HA -0.183 4.167 4.350 0.000 0.000 0.194 181 E C 0.865 177.462 176.600 -0.004 0.000 0.988 181 E CA 1.204 57.602 56.400 -0.004 0.000 0.811 181 E CB 0.098 29.795 29.700 -0.005 0.000 0.746 181 E HN 0.653 nan 8.360 nan 0.000 0.466 182 K N -1.377 119.020 120.400 -0.004 0.000 3.339 182 K HA -0.133 4.187 4.320 0.000 0.000 0.276 182 K C 0.089 176.686 176.600 -0.005 0.000 1.375 182 K CA 0.482 56.767 56.287 -0.004 0.000 0.850 182 K CB -1.677 30.821 32.500 -0.003 0.000 1.665 182 K HN 0.126 nan 8.250 nan 0.000 0.503 183 L N 0.559 121.779 121.223 -0.006 0.000 3.062 183 L HA 0.069 4.409 4.340 0.000 0.000 0.264 183 L C 0.942 177.809 176.870 -0.006 0.000 1.242 183 L CA 1.665 56.501 54.840 -0.006 0.000 1.072 183 L CB -0.517 41.537 42.059 -0.008 0.000 1.420 183 L HN 0.377 nan 8.230 nan 0.000 0.412 184 A N -2.227 120.590 122.820 -0.005 0.000 2.166 184 A HA 0.029 4.349 4.320 0.000 0.000 0.178 184 A C 0.774 178.356 177.584 -0.004 0.000 2.314 184 A CA -0.048 51.987 52.037 -0.005 0.000 1.535 184 A CB -0.448 18.549 19.000 -0.005 0.000 1.347 184 A HN 0.368 nan 8.150 nan 0.000 0.351 185 E N 0.000 120.198 120.200 -0.004 0.000 2.725 185 E HA 0.000 4.350 4.350 0.000 0.000 0.291 185 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 185 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440