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 3cn9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEPLILDAPN ADACIIWLHG LGADRTDFKP VAEALQMVLP STRFILPQAP DATA SEQUENCE SQAVTVNGGW VMPSWYDILA FSPARAIDED QLNASADQVI ALIDEQRAKG DATA SEQUENCE IAAERIILAG FSQGGAVVLH TAFRRYAQPL GGVLALSTYA PTFDDLALDE DATA SEQUENCE RHKRIPVLHL HGSQDDVVDP ALGRAAHDAL QAQGVEVGWH DYPMGHEVSL DATA SEQUENCE EEIHDIGAWL RKRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 E N 1.693 121.924 120.200 0.051 0.000 2.342 3 E HA 0.444 4.794 4.350 0.001 0.000 0.257 3 E C -2.415 174.235 176.600 0.084 0.000 1.150 3 E CA -1.855 54.584 56.400 0.065 0.000 0.926 3 E CB 0.121 29.852 29.700 0.052 0.000 1.074 3 E HN 0.395 nan 8.360 nan 0.000 0.449 4 P HA 0.080 nan 4.420 nan 0.000 0.275 4 P C -0.493 176.867 177.300 0.101 0.000 1.228 4 P CA -0.490 62.684 63.100 0.122 0.000 0.786 4 P CB 0.406 32.181 31.700 0.124 0.000 0.927 5 L N 4.282 125.572 121.223 0.112 0.000 2.331 5 L HA 0.343 4.683 4.340 0.001 0.000 0.278 5 L C -0.743 176.186 176.870 0.099 0.000 1.106 5 L CA 0.176 55.068 54.840 0.087 0.000 0.824 5 L CB -0.390 41.717 42.059 0.081 0.000 1.142 5 L HN 0.254 nan 8.230 nan 0.000 0.443 6 I N 6.637 127.255 120.570 0.080 0.000 2.410 6 I HA 0.268 4.438 4.170 0.001 0.000 0.286 6 I C -0.789 175.378 176.117 0.085 0.000 1.009 6 I CA -0.505 60.849 61.300 0.091 0.000 1.111 6 I CB 1.458 39.501 38.000 0.072 0.000 1.262 6 I HN 0.449 nan 8.210 nan 0.000 0.443 7 L N 5.836 127.132 121.223 0.121 0.000 2.287 7 L HA 0.342 4.683 4.340 0.001 0.000 0.280 7 L C 0.204 177.151 176.870 0.129 0.000 1.055 7 L CA -0.395 54.507 54.840 0.103 0.000 0.863 7 L CB 0.398 42.503 42.059 0.076 0.000 1.245 7 L HN 0.556 nan 8.230 nan 0.000 0.432 8 D N 2.000 122.451 120.400 0.084 0.000 2.384 8 D HA 0.555 5.195 4.640 0.001 0.000 0.244 8 D C -0.277 176.073 176.300 0.082 0.000 1.251 8 D CA 0.205 54.252 54.000 0.077 0.000 0.961 8 D CB 1.736 42.566 40.800 0.051 0.000 1.116 8 D HN 0.539 nan 8.370 nan 0.000 0.484 9 A N 1.013 123.875 122.820 0.071 0.000 2.539 9 A HA 0.607 4.927 4.320 0.001 0.000 0.296 9 A C -2.695 174.915 177.584 0.044 0.000 1.073 9 A CA -1.252 50.824 52.037 0.066 0.000 0.700 9 A CB 1.564 20.616 19.000 0.086 0.000 1.296 9 A HN 0.295 nan 8.150 nan 0.000 0.405 10 P HA 0.222 nan 4.420 nan 0.000 0.271 10 P C -0.588 176.727 177.300 0.025 0.000 1.220 10 P CA 0.135 63.251 63.100 0.027 0.000 0.768 10 P CB 0.238 31.953 31.700 0.024 0.000 0.848 11 N N 0.320 119.032 118.700 0.020 0.000 2.714 11 N HA -0.218 4.522 4.740 0.001 0.000 0.252 11 N C -0.125 175.395 175.510 0.017 0.000 1.014 11 N CA 0.997 54.056 53.050 0.016 0.000 0.735 11 N CB -1.596 36.899 38.487 0.014 0.000 0.924 11 N HN 0.607 nan 8.380 nan 0.000 0.540 12 A N 0.926 123.759 122.820 0.020 0.000 2.580 12 A HA 0.112 4.432 4.320 0.001 0.000 0.244 12 A C 1.125 178.714 177.584 0.008 0.000 1.045 12 A CA 0.900 52.948 52.037 0.019 0.000 0.761 12 A CB 0.169 19.182 19.000 0.022 0.000 0.962 12 A HN 0.427 nan 8.150 nan 0.000 0.512 13 D N 0.008 120.410 120.400 0.003 0.000 2.540 13 D HA 0.491 5.132 4.640 0.001 0.000 0.229 13 D C -0.070 176.220 176.300 -0.017 0.000 1.250 13 D CA 0.594 54.590 54.000 -0.005 0.000 0.817 13 D CB 0.004 40.803 40.800 -0.003 0.000 1.060 13 D HN 0.776 nan 8.370 nan 0.000 0.508 14 A N -0.846 121.960 122.820 -0.025 0.000 2.610 14 A HA 0.701 5.021 4.320 0.001 0.000 0.291 14 A C -1.638 175.900 177.584 -0.077 0.000 1.086 14 A CA -0.749 51.258 52.037 -0.049 0.000 0.677 14 A CB 1.710 20.680 19.000 -0.051 0.000 1.278 14 A HN 0.330 nan 8.150 nan 0.000 0.414 15 C N 1.258 120.492 119.300 -0.110 0.000 2.701 15 C HA 0.756 5.217 4.460 0.001 0.000 0.336 15 C C -1.374 173.487 174.990 -0.214 0.000 1.123 15 C CA -0.444 58.483 59.018 -0.152 0.000 1.326 15 C CB -0.053 27.634 27.740 -0.089 0.000 1.833 15 C HN 0.700 nan 8.230 nan 0.000 0.473 16 I N 6.198 126.547 120.570 -0.368 0.000 2.389 16 I HA 0.458 4.629 4.170 0.001 0.000 0.288 16 I C -0.447 175.587 176.117 -0.139 0.000 0.999 16 I CA -0.354 60.747 61.300 -0.331 0.000 1.129 16 I CB 1.482 39.109 38.000 -0.621 0.000 1.288 16 I HN 0.510 nan 8.210 nan 0.000 0.444 17 I N 6.195 126.729 120.570 -0.060 0.000 2.328 17 I HA 0.227 4.398 4.170 0.001 0.000 0.287 17 I C -0.877 175.268 176.117 0.046 0.000 1.012 17 I CA -0.319 60.987 61.300 0.010 0.000 1.195 17 I CB 1.078 39.040 38.000 -0.064 0.000 1.350 17 I HN 0.529 nan 8.210 nan 0.000 0.464 18 W N 8.484 129.766 121.300 -0.030 0.000 2.361 18 W HA 0.486 5.146 4.660 0.000 0.000 0.314 18 W C -1.862 174.618 176.519 -0.065 0.000 1.041 18 W CA -0.988 56.314 57.345 -0.070 0.000 1.241 18 W CB 1.538 30.997 29.460 -0.000 0.000 1.279 18 W HN 0.193 nan 8.180 nan 0.000 0.436 19 L N 6.082 127.321 121.223 0.027 0.000 2.295 19 L HA 0.225 4.566 4.340 0.001 0.000 0.285 19 L C 0.776 177.795 176.870 0.249 0.000 1.035 19 L CA -0.556 54.316 54.840 0.052 0.000 0.806 19 L CB 0.868 42.649 42.059 -0.462 0.000 1.214 19 L HN 0.479 nan 8.230 nan 0.000 0.426 20 H N 0.593 120.034 119.070 0.619 0.000 2.639 20 H HA 0.679 5.236 4.556 0.000 0.000 0.373 20 H C 0.452 176.210 175.328 0.716 0.000 1.372 20 H CA -0.441 56.032 56.048 0.709 0.000 1.448 20 H CB 0.237 30.352 29.762 0.589 0.000 1.544 20 H HN 0.601 nan 8.280 nan 0.000 0.615 21 G N -0.543 108.794 108.800 0.894 0.000 2.537 21 G HA2 0.348 4.309 3.960 0.001 0.000 0.297 21 G HA3 0.348 4.309 3.960 0.001 0.000 0.297 21 G C -0.706 174.553 174.900 0.598 0.000 1.310 21 G CA -0.830 44.708 45.100 0.729 0.000 1.027 21 G HN 0.795 nan 8.290 nan 0.000 0.505 22 L N 0.508 121.967 121.223 0.393 0.000 2.615 22 L HA 0.348 4.688 4.340 0.001 0.000 0.284 22 L C 1.614 178.602 176.870 0.197 0.000 1.237 22 L CA 2.017 56.990 54.840 0.222 0.000 0.905 22 L CB 0.159 42.310 42.059 0.153 0.000 1.149 22 L HN 1.528 nan 8.230 nan 0.000 0.499 23 G N 2.659 111.523 108.800 0.106 0.000 2.220 23 G HA2 -0.266 3.694 3.960 0.001 0.000 0.269 23 G HA3 -0.266 3.694 3.960 0.001 0.000 0.269 23 G C 0.543 175.432 174.900 -0.018 0.000 0.977 23 G CA 0.629 45.752 45.100 0.040 0.000 0.634 23 G HN 1.319 nan 8.290 nan 0.000 0.539 24 A N -0.501 122.316 122.820 -0.006 0.000 2.249 24 A HA 0.662 4.982 4.320 0.001 0.000 0.281 24 A C 0.143 177.361 177.584 -0.610 0.000 1.127 24 A CA 0.644 52.555 52.037 -0.209 0.000 0.833 24 A CB 0.455 19.440 19.000 -0.026 0.000 1.140 24 A HN 0.531 nan 8.150 nan 0.000 0.502 25 D N -2.237 117.883 120.400 -0.468 0.000 2.252 25 D HA 0.398 5.039 4.640 0.001 0.000 0.245 25 D C 1.434 177.576 176.300 -0.263 0.000 1.009 25 D CA -0.479 53.297 54.000 -0.372 0.000 0.870 25 D CB 1.119 41.807 40.800 -0.187 0.000 1.251 25 D HN 0.482 nan 8.370 nan 0.000 0.460 26 R N 0.697 121.152 120.500 -0.074 0.000 2.200 26 R HA -0.143 4.197 4.340 0.001 0.000 0.234 26 R C 1.213 177.576 176.300 0.105 0.000 1.127 26 R CA 1.831 58.031 56.100 0.167 0.000 0.989 26 R CB -1.008 29.396 30.300 0.174 0.000 0.869 26 R HN 0.477 nan 8.270 nan 0.000 0.459 27 T N -2.590 111.963 114.554 -0.001 0.000 3.088 27 T HA -0.007 4.343 4.350 0.001 0.000 0.259 27 T C 1.001 175.640 174.700 -0.102 0.000 1.122 27 T CA 0.769 62.844 62.100 -0.041 0.000 1.095 27 T CB 0.005 68.834 68.868 -0.065 0.000 0.930 27 T HN 0.108 nan 8.240 nan 0.000 0.508 28 D N 1.327 121.656 120.400 -0.118 0.000 2.133 28 D HA -0.109 4.531 4.640 0.001 0.000 0.192 28 D C 0.800 176.789 176.300 -0.518 0.000 1.001 28 D CA 1.349 55.172 54.000 -0.296 0.000 0.844 28 D CB -0.369 40.281 40.800 -0.250 0.000 0.944 28 D HN 0.540 nan 8.370 nan 0.000 0.447 29 F N -0.080 119.753 119.950 -0.196 0.000 2.660 29 F HA 0.238 4.765 4.527 0.001 0.000 0.302 29 F C 1.853 177.413 175.800 -0.399 0.000 1.103 29 F CA -0.193 57.574 58.000 -0.388 0.000 1.340 29 F CB 0.118 38.729 39.000 -0.647 0.000 1.048 29 F HN -0.178 nan 8.300 nan 0.000 0.551 30 K N 1.339 121.640 120.400 -0.166 0.000 2.032 30 K HA -0.145 4.175 4.320 0.001 0.000 0.209 30 K C -0.871 175.588 176.600 -0.234 0.000 1.048 30 K CA 1.624 57.808 56.287 -0.171 0.000 0.927 30 K CB -0.928 31.501 32.500 -0.120 0.000 0.712 30 K HN 0.110 nan 8.250 nan 0.000 0.441 31 P HA -0.125 nan 4.420 nan 0.000 0.217 31 P C 1.349 178.487 177.300 -0.270 0.000 1.150 31 P CA 0.883 63.846 63.100 -0.229 0.000 0.832 31 P CB 0.134 31.706 31.700 -0.214 0.000 0.787 32 V N 0.183 119.908 119.914 -0.315 0.000 2.295 32 V HA -0.259 3.862 4.120 0.001 0.000 0.246 32 V C 2.429 178.247 176.094 -0.460 0.000 1.049 32 V CA 2.310 64.402 62.300 -0.345 0.000 1.024 32 V CB -1.640 29.968 31.823 -0.359 0.000 0.648 32 V HN 0.094 nan 8.190 nan 0.000 0.447 33 A N -0.358 122.110 122.820 -0.587 0.000 1.902 33 A HA -0.251 4.069 4.320 0.001 0.000 0.217 33 A C 2.151 179.225 177.584 -0.849 0.000 1.181 33 A CA 1.945 53.400 52.037 -0.970 0.000 0.623 33 A CB -0.483 18.065 19.000 -0.752 0.000 0.818 33 A HN 0.646 nan 8.150 nan 0.000 0.443 34 E N -0.234 119.683 120.200 -0.472 0.000 2.110 34 E HA -0.102 4.248 4.350 0.001 0.000 0.193 34 E C 2.313 178.763 176.600 -0.251 0.000 0.988 34 E CA 0.866 57.081 56.400 -0.309 0.000 0.804 34 E CB -0.301 29.276 29.700 -0.205 0.000 0.745 34 E HN 0.625 nan 8.360 nan 0.000 0.458 35 A N 1.439 124.109 122.820 -0.250 0.000 1.902 35 A HA -0.142 4.178 4.320 0.001 0.000 0.217 35 A C 2.208 179.702 177.584 -0.150 0.000 1.181 35 A CA 1.034 52.960 52.037 -0.184 0.000 0.623 35 A CB -0.597 18.285 19.000 -0.195 0.000 0.818 35 A HN 0.126 nan 8.150 nan 0.000 0.443 36 L N -0.755 120.354 121.223 -0.191 0.000 2.217 36 L HA -0.173 4.167 4.340 0.001 0.000 0.211 36 L C 2.720 179.610 176.870 0.034 0.000 1.107 36 L CA 0.881 55.702 54.840 -0.033 0.000 0.783 36 L CB -0.456 41.657 42.059 0.090 0.000 0.919 36 L HN 0.471 nan 8.230 nan 0.000 0.442 37 Q N -0.658 119.075 119.800 -0.111 0.000 2.291 37 Q HA -0.158 4.182 4.340 0.001 0.000 0.205 37 Q C 2.237 178.262 176.000 0.042 0.000 0.970 37 Q CA 1.011 56.839 55.803 0.041 0.000 0.876 37 Q CB 0.040 28.756 28.738 -0.036 0.000 0.935 37 Q HN 0.492 nan 8.270 nan 0.000 0.455 38 M N -0.333 119.266 119.600 -0.002 0.000 2.132 38 M HA -0.115 4.365 4.480 0.001 0.000 0.263 38 M C 2.226 178.552 176.300 0.043 0.000 1.065 38 M CA 1.066 56.373 55.300 0.011 0.000 1.122 38 M CB -0.791 31.804 32.600 -0.009 0.000 1.365 38 M HN 0.033 nan 8.290 nan 0.000 0.411 39 V N 0.079 120.029 119.914 0.061 0.000 2.453 39 V HA -0.108 4.012 4.120 0.001 0.000 0.247 39 V C 1.280 177.435 176.094 0.102 0.000 1.048 39 V CA 0.994 63.347 62.300 0.088 0.000 1.049 39 V CB -0.330 31.561 31.823 0.112 0.000 0.672 39 V HN 0.347 nan 8.190 nan 0.000 0.457 40 L N 1.786 123.089 121.223 0.132 0.000 2.457 40 L HA 0.323 4.663 4.340 0.001 0.000 0.252 40 L C -1.615 175.334 176.870 0.131 0.000 1.132 40 L CA -1.107 53.814 54.840 0.136 0.000 0.938 40 L CB 1.537 43.707 42.059 0.184 0.000 1.246 40 L HN 0.063 nan 8.230 nan 0.000 0.476 41 P HA -0.119 nan 4.420 nan 0.000 0.228 41 P C 0.855 178.198 177.300 0.071 0.000 1.151 41 P CA 0.860 64.004 63.100 0.074 0.000 0.770 41 P CB 0.378 32.108 31.700 0.050 0.000 0.786 42 S N -2.765 112.974 115.700 0.066 0.000 2.602 42 S HA 0.196 4.667 4.470 0.001 0.000 0.240 42 S C 0.386 175.016 174.600 0.050 0.000 0.992 42 S CA -0.412 57.819 58.200 0.050 0.000 0.971 42 S CB -0.634 62.584 63.200 0.031 0.000 0.855 42 S HN -0.118 nan 8.310 nan 0.000 0.481 43 T N 3.019 117.622 114.554 0.082 0.000 2.771 43 T HA 0.425 4.775 4.350 0.001 0.000 0.281 43 T C -0.273 174.481 174.700 0.090 0.000 0.982 43 T CA -0.607 61.517 62.100 0.038 0.000 0.978 43 T CB 1.400 70.272 68.868 0.008 0.000 0.930 43 T HN 0.444 nan 8.240 nan 0.000 0.447 44 R N 2.477 122.983 120.500 0.010 0.000 2.459 44 R HA 0.505 4.845 4.340 0.001 0.000 0.281 44 R C -1.343 174.951 176.300 -0.011 0.000 1.050 44 R CA -0.309 55.838 56.100 0.078 0.000 1.055 44 R CB 0.453 30.775 30.300 0.037 0.000 1.045 44 R HN 0.431 nan 8.270 nan 0.000 0.495 45 F N 3.828 123.808 119.950 0.050 0.000 2.520 45 F HA 0.500 5.028 4.527 0.001 0.000 0.322 45 F C -0.147 175.695 175.800 0.069 0.000 1.103 45 F CA -0.659 57.384 58.000 0.071 0.000 0.926 45 F CB 1.825 40.861 39.000 0.060 0.000 1.154 45 F HN 0.275 nan 8.300 nan 0.000 0.453 46 I N 4.987 125.687 120.570 0.217 0.000 2.447 46 I HA 0.350 4.520 4.170 0.001 0.000 0.287 46 I C -1.122 175.125 176.117 0.217 0.000 1.023 46 I CA -0.537 60.865 61.300 0.170 0.000 1.083 46 I CB 1.686 39.743 38.000 0.094 0.000 1.245 46 I HN 0.356 nan 8.210 nan 0.000 0.434 47 L N 8.457 129.813 121.223 0.222 0.000 2.356 47 L HA 0.450 4.790 4.340 0.001 0.000 0.264 47 L C -2.334 174.702 176.870 0.277 0.000 1.029 47 L CA -1.709 53.295 54.840 0.273 0.000 0.897 47 L CB 0.867 43.076 42.059 0.250 0.000 1.256 47 L HN 0.257 nan 8.230 nan 0.000 0.444 48 P HA 0.077 nan 4.420 nan 0.000 0.274 48 P C -1.052 176.532 177.300 0.472 0.000 1.246 48 P CA -0.481 62.830 63.100 0.352 0.000 0.795 48 P CB 1.223 33.143 31.700 0.367 0.000 1.006 49 Q N 0.697 120.699 119.800 0.337 0.000 2.307 49 Q HA 0.557 4.897 4.340 0.001 0.000 0.262 49 Q C -0.911 175.057 176.000 -0.055 0.000 0.961 49 Q CA -0.748 55.198 55.803 0.238 0.000 0.882 49 Q CB 0.966 29.767 28.738 0.106 0.000 1.264 49 Q HN 0.542 nan 8.270 nan 0.000 0.446 50 A N 6.320 128.888 122.820 -0.420 0.000 2.425 50 A HA 0.519 4.839 4.320 0.001 0.000 0.249 50 A C -2.153 175.169 177.584 -0.436 0.000 1.084 50 A CA -1.045 50.267 52.037 -1.210 0.000 0.781 50 A CB -0.332 17.632 19.000 -1.726 0.000 1.019 50 A HN 0.761 nan 8.150 nan 0.000 0.490 51 P HA 0.130 nan 4.420 nan 0.000 0.274 51 P C -0.450 176.778 177.300 -0.119 0.000 1.237 51 P CA -0.204 62.818 63.100 -0.129 0.000 0.793 51 P CB 0.714 32.380 31.700 -0.056 0.000 0.977 52 S N 1.646 117.307 115.700 -0.066 0.000 2.448 52 S HA 0.210 4.680 4.470 0.001 0.000 0.279 52 S C 0.154 174.740 174.600 -0.023 0.000 1.195 52 S CA -0.335 57.839 58.200 -0.045 0.000 1.051 52 S CB -0.099 63.087 63.200 -0.024 0.000 0.948 52 S HN 0.361 nan 8.310 nan 0.000 0.493 53 Q N 1.229 121.018 119.800 -0.020 0.000 2.544 53 Q HA 0.720 5.060 4.340 0.001 0.000 0.291 53 Q C -0.956 175.051 176.000 0.012 0.000 1.068 53 Q CA -1.269 54.533 55.803 -0.002 0.000 0.785 53 Q CB 1.626 30.364 28.738 -0.000 0.000 1.481 53 Q HN 0.620 nan 8.270 nan 0.000 0.430 54 A N 0.784 123.612 122.820 0.012 0.000 2.401 54 A HA 0.487 4.808 4.320 0.001 0.000 0.259 54 A C -0.416 177.175 177.584 0.012 0.000 1.103 54 A CA -0.311 51.734 52.037 0.013 0.000 0.789 54 A CB 0.353 19.346 19.000 -0.012 0.000 1.035 54 A HN 0.361 nan 8.150 nan 0.000 0.491 55 V N 3.850 123.779 119.914 0.024 0.000 2.326 55 V HA 0.153 4.274 4.120 0.001 0.000 0.281 55 V C 1.150 177.244 176.094 -0.001 0.000 1.015 55 V CA -0.072 62.236 62.300 0.014 0.000 0.823 55 V CB 0.570 32.412 31.823 0.032 0.000 1.009 55 V HN 1.105 nan 8.190 nan 0.000 0.436 56 T N 3.377 117.914 114.554 -0.028 0.000 2.580 56 T HA -0.224 4.126 4.350 0.001 0.000 0.265 56 T C 1.942 176.594 174.700 -0.079 0.000 1.063 56 T CA 2.176 64.244 62.100 -0.054 0.000 1.170 56 T CB -0.111 68.724 68.868 -0.055 0.000 0.863 56 T HN 0.427 nan 8.240 nan 0.000 0.418 57 V N 2.404 122.228 119.914 -0.150 0.000 2.764 57 V HA -0.180 3.941 4.120 0.001 0.000 0.261 57 V C 1.576 177.592 176.094 -0.129 0.000 1.108 57 V CA 1.649 63.762 62.300 -0.311 0.000 1.129 57 V CB -0.602 30.844 31.823 -0.630 0.000 0.701 57 V HN 0.451 nan 8.190 nan 0.000 0.495 58 N N -0.367 118.348 118.700 0.024 0.000 2.254 58 N HA 0.202 4.943 4.740 0.001 0.000 0.190 58 N C 1.266 176.933 175.510 0.261 0.000 1.107 58 N CA 1.007 54.165 53.050 0.180 0.000 0.869 58 N CB 1.185 39.800 38.487 0.212 0.000 0.983 58 N HN 0.597 nan 8.380 nan 0.000 0.487 59 G N -0.733 108.133 108.800 0.110 0.000 2.198 59 G HA2 -0.074 3.887 3.960 0.001 0.000 0.156 59 G HA3 -0.074 3.887 3.960 0.001 0.000 0.156 59 G C 0.700 175.440 174.900 -0.268 0.000 1.012 59 G CA 0.045 45.143 45.100 -0.003 0.000 0.692 59 G HN 0.535 nan 8.290 nan 0.000 0.492 60 G N -1.390 107.325 108.800 -0.141 0.000 2.176 60 G HA2 -0.282 3.678 3.960 0.001 0.000 0.253 60 G HA3 -0.282 3.678 3.960 0.001 0.000 0.253 60 G C 0.528 175.318 174.900 -0.184 0.000 0.979 60 G CA 0.449 45.440 45.100 -0.182 0.000 0.641 60 G HN 1.085 nan 8.290 nan 0.000 0.530 61 W N -0.331 120.967 121.300 -0.004 0.000 2.158 61 W HA 0.482 5.143 4.660 0.001 0.000 0.339 61 W C 0.749 177.262 176.519 -0.011 0.000 1.294 61 W CA -0.580 56.763 57.345 -0.004 0.000 1.231 61 W CB 0.660 30.121 29.460 0.000 0.000 1.143 61 W HN 0.096 nan 8.180 nan 0.000 0.571 62 V N 5.405 125.467 119.914 0.247 0.000 2.432 62 V HA 0.482 4.603 4.120 0.001 0.000 0.275 62 V C 0.348 176.503 176.094 0.102 0.000 1.043 62 V CA -0.667 61.708 62.300 0.125 0.000 0.925 62 V CB 0.408 32.281 31.823 0.084 0.000 0.985 62 V HN 0.576 nan 8.190 nan 0.000 0.466 63 M N 4.657 124.288 119.600 0.052 0.000 2.773 63 M HA 0.644 5.124 4.480 0.001 0.000 0.270 63 M C -3.227 173.057 176.300 -0.026 0.000 1.238 63 M CA -2.104 53.206 55.300 0.015 0.000 0.832 63 M CB 2.219 34.836 32.600 0.028 0.000 1.672 63 M HN 0.171 nan 8.290 nan 0.000 0.480 64 P HA 0.153 nan 4.420 nan 0.000 0.263 64 P C -1.106 176.118 177.300 -0.127 0.000 1.195 64 P CA 0.449 63.484 63.100 -0.109 0.000 0.762 64 P CB 0.608 32.243 31.700 -0.107 0.000 0.799 65 S N 2.642 118.210 115.700 -0.220 0.000 2.566 65 S HA 0.315 4.785 4.470 0.001 0.000 0.273 65 S C -0.278 174.172 174.600 -0.250 0.000 1.157 65 S CA -0.637 57.434 58.200 -0.216 0.000 0.938 65 S CB 0.389 63.525 63.200 -0.107 0.000 1.087 65 S HN 0.347 nan 8.310 nan 0.000 0.474 66 W N 3.546 124.791 121.300 -0.091 0.000 2.770 66 W HA 0.258 4.918 4.660 0.000 0.000 0.256 66 W C 0.230 176.808 176.519 0.098 0.000 1.291 66 W CA -0.176 57.163 57.345 -0.010 0.000 1.396 66 W CB 0.175 29.643 29.460 0.013 0.000 1.114 66 W HN 0.742 nan 8.180 nan 0.000 0.637 67 Y N -3.117 117.299 120.300 0.194 0.000 2.583 67 Y HA 0.263 4.814 4.550 0.001 0.000 0.330 67 Y C -1.175 174.771 175.900 0.076 0.000 1.185 67 Y CA -2.366 55.798 58.100 0.108 0.000 1.107 67 Y CB -0.060 38.445 38.460 0.075 0.000 1.344 67 Y HN -0.353 nan 8.280 nan 0.000 0.463 68 D N 2.276 122.800 120.400 0.206 0.000 2.424 68 D HA 0.299 4.939 4.640 0.001 0.000 0.244 68 D C -0.632 175.776 176.300 0.181 0.000 1.134 68 D CA 0.431 54.501 54.000 0.115 0.000 0.881 68 D CB 0.756 41.603 40.800 0.078 0.000 1.191 68 D HN 0.626 nan 8.370 nan 0.000 0.445 69 I N 5.072 125.688 120.570 0.077 0.000 2.354 69 I HA 0.082 4.252 4.170 0.001 0.000 0.286 69 I C 1.122 177.221 176.117 -0.031 0.000 1.007 69 I CA -0.495 60.852 61.300 0.077 0.000 1.167 69 I CB 1.446 39.466 38.000 0.035 0.000 1.320 69 I HN 0.354 nan 8.210 nan 0.000 0.458 70 L N 5.821 127.033 121.223 -0.020 0.000 2.341 70 L HA 0.338 4.678 4.340 0.001 0.000 0.214 70 L C 0.918 177.710 176.870 -0.130 0.000 1.115 70 L CA 0.306 55.109 54.840 -0.061 0.000 0.820 70 L CB -0.315 41.732 42.059 -0.020 0.000 0.944 70 L HN 0.698 nan 8.230 nan 0.000 0.452 71 A N -2.023 120.696 122.820 -0.167 0.000 2.601 71 A HA 0.524 4.844 4.320 0.001 0.000 0.291 71 A C -0.518 176.914 177.584 -0.252 0.000 1.075 71 A CA -0.604 51.299 52.037 -0.224 0.000 0.671 71 A CB 0.306 19.270 19.000 -0.061 0.000 1.277 71 A HN -0.041 nan 8.150 nan 0.000 0.417 72 F N 0.670 120.631 119.950 0.017 0.000 2.416 72 F HA 0.286 4.813 4.527 0.001 0.000 0.296 72 F C 1.432 177.226 175.800 -0.010 0.000 1.099 72 F CA 1.593 59.592 58.000 -0.002 0.000 1.427 72 F CB 0.417 39.412 39.000 -0.008 0.000 1.079 72 F HN 0.477 nan 8.300 nan 0.000 0.536 73 S N -0.617 115.172 115.700 0.148 0.000 2.566 73 S HA 0.550 5.020 4.470 0.001 0.000 0.273 73 S C -2.843 171.793 174.600 0.060 0.000 1.157 73 S CA -1.314 56.939 58.200 0.089 0.000 0.938 73 S CB 0.882 64.132 63.200 0.083 0.000 1.087 73 S HN -0.238 nan 8.310 nan 0.000 0.474 74 P HA 0.379 nan 4.420 nan 0.000 0.275 74 P C 0.444 177.783 177.300 0.064 0.000 1.228 74 P CA -0.474 62.657 63.100 0.051 0.000 0.786 74 P CB 0.678 32.404 31.700 0.044 0.000 0.927 75 A N 2.374 125.239 122.820 0.075 0.000 2.067 75 A HA -0.175 4.145 4.320 0.001 0.000 0.219 75 A C 2.055 179.754 177.584 0.192 0.000 1.158 75 A CA 1.237 53.344 52.037 0.118 0.000 0.661 75 A CB -0.707 18.345 19.000 0.086 0.000 0.801 75 A HN 0.421 nan 8.150 nan 0.000 0.452 76 R N 0.576 121.148 120.500 0.120 0.000 2.280 76 R HA 0.118 4.458 4.340 0.001 0.000 0.207 76 R C 0.852 177.184 176.300 0.054 0.000 1.043 76 R CA 0.896 57.044 56.100 0.081 0.000 1.006 76 R CB -0.837 29.496 30.300 0.055 0.000 0.885 76 R HN 0.282 nan 8.270 nan 0.000 0.467 77 A N 2.149 125.006 122.820 0.062 0.000 2.981 77 A HA 0.348 4.668 4.320 0.001 0.000 0.280 77 A C 0.139 177.758 177.584 0.058 0.000 1.743 77 A CA -0.436 51.625 52.037 0.041 0.000 1.430 77 A CB -1.207 17.808 19.000 0.026 0.000 1.085 77 A HN 0.515 nan 8.150 nan 0.000 0.597 78 I N -2.504 118.093 120.570 0.045 0.000 3.206 78 I HA 0.565 4.735 4.170 0.001 0.000 0.313 78 I C -0.794 175.345 176.117 0.035 0.000 1.103 78 I CA -1.203 60.144 61.300 0.079 0.000 0.985 78 I CB 1.907 39.921 38.000 0.022 0.000 1.240 78 I HN 0.140 nan 8.210 nan 0.000 0.464 79 D N 2.258 122.706 120.400 0.080 0.000 2.411 79 D HA 0.098 4.738 4.640 0.001 0.000 0.225 79 D C 0.553 176.849 176.300 -0.007 0.000 1.156 79 D CA 0.238 54.267 54.000 0.048 0.000 0.874 79 D CB 1.178 42.029 40.800 0.086 0.000 1.034 79 D HN 0.775 nan 8.370 nan 0.000 0.502 80 E N 2.526 122.693 120.200 -0.055 0.000 2.268 80 E HA -0.147 4.203 4.350 0.001 0.000 0.195 80 E C 0.568 177.134 176.600 -0.057 0.000 0.995 80 E CA 0.653 56.984 56.400 -0.115 0.000 0.836 80 E CB 0.455 30.094 29.700 -0.102 0.000 0.763 80 E HN 0.452 nan 8.360 nan 0.000 0.491 81 D N 0.480 120.878 120.400 -0.005 0.000 2.117 81 D HA -0.147 4.494 4.640 0.001 0.000 0.198 81 D C 1.866 178.192 176.300 0.045 0.000 0.982 81 D CA 0.906 54.919 54.000 0.022 0.000 0.828 81 D CB -0.106 40.710 40.800 0.028 0.000 0.967 81 D HN 0.313 nan 8.370 nan 0.000 0.464 82 Q N -0.035 119.805 119.800 0.066 0.000 2.119 82 Q HA -0.115 4.226 4.340 0.001 0.000 0.201 82 Q C 2.242 178.328 176.000 0.144 0.000 0.972 82 Q CA 0.516 56.389 55.803 0.117 0.000 0.847 82 Q CB -0.108 28.723 28.738 0.154 0.000 0.903 82 Q HN 0.179 nan 8.270 nan 0.000 0.433 83 L N 1.460 122.728 121.223 0.075 0.000 2.042 83 L HA -0.182 4.158 4.340 0.001 0.000 0.210 83 L C 1.606 178.479 176.870 0.004 0.000 1.076 83 L CA 1.796 56.623 54.840 -0.022 0.000 0.749 83 L CB -0.623 41.193 42.059 -0.404 0.000 0.893 83 L HN 0.128 nan 8.230 nan 0.000 0.432 84 N N 0.057 118.763 118.700 0.010 0.000 2.244 84 N HA -0.079 4.661 4.740 0.001 0.000 0.183 84 N C 1.812 177.375 175.510 0.088 0.000 1.016 84 N CA 1.357 54.454 53.050 0.078 0.000 0.866 84 N CB -0.269 38.266 38.487 0.080 0.000 0.980 84 N HN 0.556 nan 8.380 nan 0.000 0.430 85 A N 0.483 123.358 122.820 0.092 0.000 1.902 85 A HA -0.077 4.244 4.320 0.001 0.000 0.217 85 A C 2.529 180.191 177.584 0.130 0.000 1.181 85 A CA 1.608 53.706 52.037 0.102 0.000 0.623 85 A CB -0.667 18.395 19.000 0.104 0.000 0.818 85 A HN 0.230 nan 8.150 nan 0.000 0.443 86 S N -0.231 115.574 115.700 0.175 0.000 2.356 86 S HA -0.047 4.424 4.470 0.001 0.000 0.223 86 S C 2.330 176.973 174.600 0.071 0.000 1.032 86 S CA 1.191 59.524 58.200 0.222 0.000 1.005 86 S CB -0.485 62.923 63.200 0.346 0.000 0.867 86 S HN 0.801 nan 8.310 nan 0.000 0.449 87 A N 1.955 124.807 122.820 0.053 0.000 1.908 87 A HA -0.187 4.134 4.320 0.001 0.000 0.218 87 A C 1.784 179.372 177.584 0.008 0.000 1.181 87 A CA 1.813 53.861 52.037 0.018 0.000 0.627 87 A CB -0.690 18.375 19.000 0.109 0.000 0.818 87 A HN 0.363 nan 8.150 nan 0.000 0.445 88 D N -0.497 119.930 120.400 0.046 0.000 2.178 88 D HA -0.130 4.510 4.640 0.001 0.000 0.201 88 D C 2.163 178.479 176.300 0.027 0.000 0.980 88 D CA 1.189 55.213 54.000 0.040 0.000 0.842 88 D CB -0.337 40.498 40.800 0.058 0.000 0.948 88 D HN 0.626 nan 8.370 nan 0.000 0.472 89 Q N 0.103 119.933 119.800 0.050 0.000 2.119 89 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 89 Q C 2.349 178.352 176.000 0.004 0.000 0.972 89 Q CA 0.746 56.587 55.803 0.062 0.000 0.847 89 Q CB 0.167 28.994 28.738 0.148 0.000 0.903 89 Q HN 0.180 nan 8.270 nan 0.000 0.433 90 V N 0.977 120.858 119.914 -0.055 0.000 2.358 90 V HA -0.235 3.885 4.120 0.001 0.000 0.246 90 V C 2.116 178.109 176.094 -0.168 0.000 1.047 90 V CA 1.412 63.635 62.300 -0.129 0.000 1.035 90 V CB -0.388 31.317 31.823 -0.196 0.000 0.658 90 V HN 0.331 nan 8.190 nan 0.000 0.452 91 I N 0.527 120.998 120.570 -0.165 0.000 2.286 91 I HA -0.232 3.938 4.170 0.001 0.000 0.248 91 I C 2.623 178.660 176.117 -0.133 0.000 1.115 91 I CA 1.370 62.528 61.300 -0.236 0.000 1.392 91 I CB -0.493 37.447 38.000 -0.099 0.000 1.065 91 I HN 0.290 nan 8.210 nan 0.000 0.418 92 A N 0.850 123.638 122.820 -0.053 0.000 1.902 92 A HA -0.145 4.175 4.320 0.001 0.000 0.217 92 A C 2.274 179.840 177.584 -0.031 0.000 1.181 92 A CA 1.339 53.366 52.037 -0.016 0.000 0.623 92 A CB -0.730 18.277 19.000 0.012 0.000 0.818 92 A HN 0.378 nan 8.150 nan 0.000 0.443 93 L N -0.662 120.533 121.223 -0.047 0.000 2.056 93 L HA -0.145 4.195 4.340 0.001 0.000 0.207 93 L C 2.464 179.290 176.870 -0.074 0.000 1.078 93 L CA 1.087 55.902 54.840 -0.041 0.000 0.749 93 L CB -0.511 41.529 42.059 -0.033 0.000 0.901 93 L HN 0.366 nan 8.230 nan 0.000 0.433 94 I N -0.152 120.331 120.570 -0.145 0.000 2.179 94 I HA -0.299 3.872 4.170 0.001 0.000 0.242 94 I C 2.146 178.211 176.117 -0.087 0.000 1.088 94 I CA 1.237 62.429 61.300 -0.180 0.000 1.357 94 I CB -0.422 37.324 38.000 -0.423 0.000 1.051 94 I HN 0.262 nan 8.210 nan 0.000 0.409 95 D N 0.570 120.935 120.400 -0.058 0.000 2.123 95 D HA -0.243 4.397 4.640 0.001 0.000 0.196 95 D C 2.014 178.321 176.300 0.012 0.000 0.992 95 D CA 1.281 55.294 54.000 0.022 0.000 0.833 95 D CB -0.258 40.568 40.800 0.044 0.000 0.954 95 D HN 0.422 nan 8.370 nan 0.000 0.455 96 E N 0.162 120.361 120.200 -0.001 0.000 2.077 96 E HA -0.199 4.151 4.350 0.001 0.000 0.193 96 E C 1.890 178.491 176.600 0.001 0.000 0.989 96 E CA 0.870 57.273 56.400 0.004 0.000 0.800 96 E CB 0.215 29.918 29.700 0.005 0.000 0.746 96 E HN 0.140 nan 8.360 nan 0.000 0.452 97 Q N 0.257 120.051 119.800 -0.009 0.000 2.119 97 Q HA -0.124 4.216 4.340 0.001 0.000 0.201 97 Q C 2.217 178.215 176.000 -0.004 0.000 0.972 97 Q CA 1.188 56.985 55.803 -0.011 0.000 0.847 97 Q CB -0.254 28.468 28.738 -0.027 0.000 0.903 97 Q HN 0.319 nan 8.270 nan 0.000 0.433 98 R N 0.293 120.795 120.500 0.004 0.000 2.092 98 R HA -0.017 4.324 4.340 0.001 0.000 0.231 98 R C 2.217 178.524 176.300 0.012 0.000 1.119 98 R CA 1.086 57.194 56.100 0.013 0.000 0.970 98 R CB -0.363 29.959 30.300 0.036 0.000 0.864 98 R HN 0.191 nan 8.270 nan 0.000 0.440 99 A N 1.435 124.263 122.820 0.014 0.000 2.019 99 A HA -0.148 4.172 4.320 0.001 0.000 0.219 99 A C 1.644 179.233 177.584 0.008 0.000 1.164 99 A CA 1.227 53.272 52.037 0.012 0.000 0.644 99 A CB -0.146 18.862 19.000 0.014 0.000 0.805 99 A HN 0.193 nan 8.150 nan 0.000 0.449 100 K N -1.534 118.870 120.400 0.007 0.000 2.444 100 K HA 0.221 4.541 4.320 0.001 0.000 0.193 100 K C 1.029 177.631 176.600 0.003 0.000 1.024 100 K CA 0.470 56.760 56.287 0.005 0.000 1.077 100 K CB 0.021 32.525 32.500 0.006 0.000 0.833 100 K HN 0.630 nan 8.250 nan 0.000 0.517 101 G N 1.209 110.010 108.800 0.002 0.000 2.176 101 G HA2 -0.181 3.779 3.960 0.001 0.000 0.232 101 G HA3 -0.181 3.779 3.960 0.001 0.000 0.232 101 G C 0.058 174.956 174.900 -0.004 0.000 0.986 101 G CA -0.536 44.564 45.100 -0.000 0.000 0.643 101 G HN 0.110 nan 8.290 nan 0.000 0.522 102 I N 2.105 122.672 120.570 -0.005 0.000 2.471 102 I HA 0.518 4.689 4.170 0.001 0.000 0.286 102 I C 1.288 177.398 176.117 -0.011 0.000 1.079 102 I CA -0.367 60.926 61.300 -0.011 0.000 1.398 102 I CB 0.468 38.457 38.000 -0.018 0.000 1.403 102 I HN 0.399 nan 8.210 nan 0.000 0.530 103 A N 5.242 128.053 122.820 -0.014 0.000 2.462 103 A HA 0.405 4.725 4.320 0.001 0.000 0.243 103 A C 1.375 178.951 177.584 -0.014 0.000 1.076 103 A CA 0.352 52.380 52.037 -0.015 0.000 0.773 103 A CB 0.353 19.341 19.000 -0.020 0.000 1.010 103 A HN 0.942 nan 8.150 nan 0.000 0.493 104 A N 1.533 124.350 122.820 -0.006 0.000 1.978 104 A HA -0.103 4.217 4.320 0.001 0.000 0.220 104 A C 1.614 179.189 177.584 -0.015 0.000 1.170 104 A CA 2.027 54.068 52.037 0.006 0.000 0.636 104 A CB -0.507 18.508 19.000 0.026 0.000 0.810 104 A HN 0.848 nan 8.150 nan 0.000 0.448 105 E N -0.336 119.848 120.200 -0.027 0.000 2.333 105 E HA -0.085 4.265 4.350 0.001 0.000 0.198 105 E C 1.365 177.940 176.600 -0.041 0.000 1.007 105 E CA 0.798 57.176 56.400 -0.037 0.000 0.845 105 E CB -0.122 29.553 29.700 -0.040 0.000 0.766 105 E HN 0.590 nan 8.360 nan 0.000 0.507 106 R N -0.022 120.455 120.500 -0.038 0.000 2.652 106 R HA 0.356 4.697 4.340 0.001 0.000 0.372 106 R C -0.379 175.889 176.300 -0.053 0.000 1.104 106 R CA -0.105 55.968 56.100 -0.045 0.000 1.072 106 R CB 0.556 30.832 30.300 -0.039 0.000 1.367 106 R HN 0.070 nan 8.270 nan 0.000 0.577 107 I N 1.552 122.092 120.570 -0.051 0.000 2.389 107 I HA 0.385 4.555 4.170 0.001 0.000 0.288 107 I C -0.425 175.652 176.117 -0.066 0.000 0.999 107 I CA -0.639 60.620 61.300 -0.068 0.000 1.129 107 I CB 1.756 39.717 38.000 -0.066 0.000 1.288 107 I HN -0.061 nan 8.210 nan 0.000 0.444 108 I N 6.771 127.295 120.570 -0.076 0.000 2.509 108 I HA 0.427 4.597 4.170 0.001 0.000 0.293 108 I C -0.475 175.583 176.117 -0.099 0.000 1.020 108 I CA -0.674 60.596 61.300 -0.050 0.000 1.088 108 I CB 2.033 40.044 38.000 0.019 0.000 1.267 108 I HN 0.305 nan 8.210 nan 0.000 0.430 109 L N 5.286 126.436 121.223 -0.123 0.000 2.343 109 L HA 0.844 5.184 4.340 0.001 0.000 0.275 109 L C -0.017 176.683 176.870 -0.282 0.000 1.056 109 L CA -0.536 54.191 54.840 -0.190 0.000 0.804 109 L CB 1.616 43.558 42.059 -0.195 0.000 1.203 109 L HN 0.675 nan 8.230 nan 0.000 0.440 110 A N 1.300 123.865 122.820 -0.425 0.000 2.515 110 A HA 0.918 5.238 4.320 0.001 0.000 0.298 110 A C -0.585 176.480 177.584 -0.865 0.000 1.059 110 A CA -0.294 51.264 52.037 -0.798 0.000 0.698 110 A CB 2.053 20.249 19.000 -1.340 0.000 1.289 110 A HN 0.782 nan 8.150 nan 0.000 0.404 111 G N -0.304 107.993 108.800 -0.837 0.000 2.759 111 G HA2 0.576 4.536 3.960 0.001 0.000 0.297 111 G HA3 0.576 4.536 3.960 0.001 0.000 0.297 111 G C -1.763 172.931 174.900 -0.343 0.000 1.434 111 G CA -0.459 44.310 45.100 -0.551 0.000 0.980 111 G HN 1.127 nan 8.290 nan 0.000 0.531 112 F N 2.629 122.434 119.950 -0.242 0.000 2.436 112 F HA 0.640 5.167 4.527 0.000 0.000 0.340 112 F C 1.062 176.921 175.800 0.098 0.000 1.113 112 F CA 0.772 58.760 58.000 -0.021 0.000 1.022 112 F CB 1.949 41.096 39.000 0.246 0.000 1.128 112 F HN 0.931 nan 8.300 nan 0.000 0.466 113 S N 2.928 118.306 115.700 -0.538 0.000 4.110 113 S HA -0.450 4.021 4.470 0.001 0.000 0.573 113 S C 1.708 176.380 174.600 0.121 0.000 1.936 113 S CA 1.919 60.016 58.200 -0.170 0.000 4.227 113 S CB -1.556 61.594 63.200 -0.084 0.000 0.327 113 S HN 0.983 nan 8.310 nan 0.000 0.532 114 Q N 0.685 120.638 119.800 0.255 0.000 2.133 114 Q HA -0.152 4.188 4.340 0.001 0.000 0.208 114 Q C 2.206 178.309 176.000 0.173 0.000 0.991 114 Q CA 2.170 58.127 55.803 0.257 0.000 0.867 114 Q CB -1.074 27.776 28.738 0.188 0.000 0.911 114 Q HN 0.798 nan 8.270 nan 0.000 0.417 115 G N -0.605 108.277 108.800 0.138 0.000 2.432 115 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 115 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 115 G C 1.246 176.000 174.900 -0.244 0.000 1.135 115 G CA 0.705 45.684 45.100 -0.202 0.000 0.767 115 G HN 0.529 nan 8.290 nan 0.000 0.550 116 G N 0.962 109.673 108.800 -0.149 0.000 2.408 116 G HA2 0.093 4.054 3.960 0.001 0.000 0.217 116 G HA3 0.093 4.054 3.960 0.001 0.000 0.217 116 G C 2.000 176.779 174.900 -0.202 0.000 1.150 116 G CA 1.357 46.336 45.100 -0.202 0.000 0.776 116 G HN 0.591 nan 8.290 nan 0.000 0.542 117 A N 0.171 122.876 122.820 -0.191 0.000 1.933 117 A HA 0.111 4.431 4.320 0.001 0.000 0.218 117 A C 2.582 180.034 177.584 -0.220 0.000 1.175 117 A CA 1.703 53.553 52.037 -0.312 0.000 0.628 117 A CB -0.487 18.259 19.000 -0.424 0.000 0.814 117 A HN 0.235 nan 8.150 nan 0.000 0.444 118 V N 0.308 120.126 119.914 -0.160 0.000 2.270 118 V HA -0.243 3.878 4.120 0.001 0.000 0.245 118 V C 2.763 178.761 176.094 -0.161 0.000 1.043 118 V CA 2.068 64.263 62.300 -0.176 0.000 1.014 118 V CB -1.003 30.601 31.823 -0.365 0.000 0.645 118 V HN 0.591 nan 8.190 nan 0.000 0.447 119 V N -1.656 118.122 119.914 -0.227 0.000 2.515 119 V HA -0.191 3.929 4.120 0.001 0.000 0.250 119 V C 2.214 178.271 176.094 -0.060 0.000 1.058 119 V CA 1.758 63.948 62.300 -0.184 0.000 1.064 119 V CB -0.888 30.785 31.823 -0.250 0.000 0.675 119 V HN 0.442 nan 8.190 nan 0.000 0.461 120 L N -0.146 121.061 121.223 -0.026 0.000 2.046 120 L HA -0.135 4.206 4.340 0.001 0.000 0.208 120 L C 2.784 179.843 176.870 0.316 0.000 1.077 120 L CA 2.261 57.208 54.840 0.178 0.000 0.747 120 L CB -0.831 41.185 42.059 -0.072 0.000 0.896 120 L HN 0.439 nan 8.230 nan 0.000 0.432 121 H N -0.308 118.782 119.070 0.033 0.000 2.353 121 H HA -0.148 4.408 4.556 0.000 0.000 0.300 121 H C 2.207 177.579 175.328 0.073 0.000 1.090 121 H CA 2.121 58.219 56.048 0.084 0.000 1.327 121 H CB -0.050 29.671 29.762 -0.067 0.000 1.383 121 H HN 0.128 nan 8.280 nan 0.000 0.508 122 T N 0.050 114.615 114.554 0.018 0.000 2.652 122 T HA -0.188 4.162 4.350 0.001 0.000 0.267 122 T C 2.228 176.889 174.700 -0.065 0.000 1.039 122 T CA 1.650 63.718 62.100 -0.055 0.000 1.153 122 T CB -0.778 68.030 68.868 -0.099 0.000 0.863 122 T HN 0.534 nan 8.240 nan 0.000 0.428 123 A N 0.264 123.024 122.820 -0.100 0.000 1.930 123 A HA 0.099 4.420 4.320 0.001 0.000 0.217 123 A C 1.720 179.053 177.584 -0.418 0.000 1.175 123 A CA 1.219 53.095 52.037 -0.269 0.000 0.627 123 A CB -0.582 18.142 19.000 -0.461 0.000 0.815 123 A HN 0.514 nan 8.150 nan 0.000 0.443 124 F N -1.850 118.113 119.950 0.020 0.000 2.720 124 F HA 0.270 4.797 4.527 0.000 0.000 0.301 124 F C 2.147 177.797 175.800 -0.249 0.000 1.103 124 F CA 0.068 58.004 58.000 -0.108 0.000 1.291 124 F CB 0.536 39.467 39.000 -0.115 0.000 1.086 124 F HN 0.005 nan 8.300 nan 0.000 0.592 125 R N -0.997 119.427 120.500 -0.127 0.000 2.435 125 R HA 0.313 4.653 4.340 0.001 0.000 0.221 125 R C 1.686 177.808 176.300 -0.297 0.000 0.885 125 R CA 0.203 56.140 56.100 -0.273 0.000 1.018 125 R CB 0.480 30.490 30.300 -0.483 0.000 1.259 125 R HN 0.212 nan 8.270 nan 0.000 0.597 126 R N -1.101 119.252 120.500 -0.246 0.000 2.342 126 R HA 0.139 4.479 4.340 0.001 0.000 0.179 126 R C -0.260 176.053 176.300 0.022 0.000 0.989 126 R CA -0.172 55.860 56.100 -0.114 0.000 1.125 126 R CB 0.358 30.598 30.300 -0.101 0.000 1.211 126 R HN -0.104 nan 8.270 nan 0.000 0.568 127 Y N 1.596 121.847 120.300 -0.082 0.000 2.569 127 Y HA 0.128 4.678 4.550 0.001 0.000 0.332 127 Y C 0.821 176.766 175.900 0.076 0.000 1.120 127 Y CA -0.274 57.810 58.100 -0.025 0.000 1.416 127 Y CB 1.269 39.699 38.460 -0.050 0.000 1.210 127 Y HN 0.313 nan 8.280 nan 0.000 0.528 128 A N 4.236 126.882 122.820 -0.291 0.000 1.898 128 A HA -0.160 4.160 4.320 0.001 0.000 0.216 128 A C 1.041 178.436 177.584 -0.315 0.000 1.181 128 A CA 0.997 52.929 52.037 -0.175 0.000 0.620 128 A CB -0.508 18.370 19.000 -0.203 0.000 0.819 128 A HN 0.701 nan 8.150 nan 0.000 0.442 129 Q N 1.358 120.750 119.800 -0.680 0.000 2.293 129 Q HA 0.280 4.620 4.340 0.001 0.000 0.263 129 Q C -2.602 173.229 176.000 -0.282 0.000 1.002 129 Q CA -2.620 52.897 55.803 -0.476 0.000 0.910 129 Q CB 0.587 29.057 28.738 -0.447 0.000 1.185 129 Q HN 0.268 nan 8.270 nan 0.000 0.401 130 P HA 0.001 nan 4.420 nan 0.000 0.268 130 P C -0.743 176.505 177.300 -0.087 0.000 1.204 130 P CA 0.209 63.162 63.100 -0.245 0.000 0.768 130 P CB 0.762 32.268 31.700 -0.324 0.000 0.842 131 L N 1.697 122.883 121.223 -0.061 0.000 2.472 131 L HA 0.421 4.761 4.340 0.001 0.000 0.256 131 L C 2.257 179.101 176.870 -0.044 0.000 1.111 131 L CA -0.275 54.544 54.840 -0.036 0.000 0.800 131 L CB -0.033 41.992 42.059 -0.057 0.000 1.286 131 L HN 0.404 nan 8.230 nan 0.000 0.479 132 G N -1.017 107.763 108.800 -0.033 0.000 2.534 132 G HA2 0.386 4.346 3.960 0.001 0.000 0.217 132 G HA3 0.386 4.346 3.960 0.001 0.000 0.217 132 G C 0.471 175.379 174.900 0.014 0.000 1.128 132 G CA 0.739 45.823 45.100 -0.026 0.000 0.784 132 G HN 0.914 nan 8.290 nan 0.000 0.542 133 G N -2.270 106.560 108.800 0.051 0.000 2.339 133 G HA2 0.412 4.372 3.960 0.001 0.000 0.302 133 G HA3 0.412 4.372 3.960 0.001 0.000 0.302 133 G C -2.006 172.979 174.900 0.142 0.000 1.425 133 G CA -0.319 44.897 45.100 0.193 0.000 0.899 133 G HN 0.601 nan 8.290 nan 0.000 0.619 134 V N 0.377 120.393 119.914 0.170 0.000 2.709 134 V HA 0.657 4.777 4.120 0.001 0.000 0.308 134 V C -0.182 175.767 176.094 -0.243 0.000 1.062 134 V CA -0.697 61.587 62.300 -0.026 0.000 0.901 134 V CB 1.777 33.630 31.823 0.050 0.000 1.003 134 V HN 0.715 nan 8.190 nan 0.000 0.425 135 L N 3.927 124.928 121.223 -0.370 0.000 2.298 135 L HA 0.813 5.153 4.340 0.001 0.000 0.284 135 L C 0.168 176.738 176.870 -0.499 0.000 1.013 135 L CA -0.526 53.992 54.840 -0.538 0.000 0.824 135 L CB 1.718 43.434 42.059 -0.572 0.000 1.221 135 L HN 0.762 nan 8.230 nan 0.000 0.418 136 A N 5.256 127.803 122.820 -0.454 0.000 2.328 136 A HA 0.696 5.017 4.320 0.001 0.000 0.318 136 A C -0.863 176.577 177.584 -0.241 0.000 1.347 136 A CA -0.423 51.417 52.037 -0.328 0.000 0.842 136 A CB 0.341 19.172 19.000 -0.281 0.000 1.148 136 A HN 0.518 nan 8.150 nan 0.000 0.499 137 L N 1.721 122.805 121.223 -0.232 0.000 2.264 137 L HA 0.401 4.741 4.340 0.001 0.000 0.289 137 L C 0.896 177.568 176.870 -0.331 0.000 1.044 137 L CA 0.450 55.199 54.840 -0.152 0.000 0.807 137 L CB 1.150 43.259 42.059 0.083 0.000 1.192 137 L HN 0.764 nan 8.230 nan 0.000 0.425 138 S N 0.575 115.991 115.700 -0.474 0.000 3.477 138 S HA -0.198 4.272 4.470 0.001 0.000 0.371 138 S C 0.321 174.617 174.600 -0.507 0.000 0.965 138 S CA 1.288 58.925 58.200 -0.937 0.000 1.239 138 S CB -1.280 61.421 63.200 -0.833 0.000 0.918 138 S HN 0.904 nan 8.310 nan 0.000 0.498 139 T N -0.464 114.025 114.554 -0.108 0.000 2.645 139 T HA 0.826 5.177 4.350 0.001 0.000 0.273 139 T C -1.266 173.686 174.700 0.420 0.000 0.960 139 T CA -0.198 61.991 62.100 0.147 0.000 1.051 139 T CB 1.182 70.039 68.868 -0.018 0.000 1.366 139 T HN 0.667 nan 8.240 nan 0.000 0.536 140 Y N -1.716 118.616 120.300 0.055 0.000 2.725 140 Y HA 0.808 5.358 4.550 0.000 0.000 0.333 140 Y C -1.265 174.571 175.900 -0.107 0.000 1.242 140 Y CA -1.639 56.480 58.100 0.031 0.000 1.059 140 Y CB 0.998 39.494 38.460 0.059 0.000 1.306 140 Y HN 0.710 nan 8.280 nan 0.000 0.454 141 A N 2.016 124.636 122.820 -0.335 0.000 2.984 141 A HA 0.495 4.815 4.320 0.001 0.000 0.320 141 A C -2.379 174.967 177.584 -0.397 0.000 1.142 141 A CA -1.310 50.322 52.037 -0.676 0.000 0.772 141 A CB 0.204 18.372 19.000 -1.387 0.000 1.195 141 A HN 0.581 nan 8.150 nan 0.000 0.459 142 P HA -0.191 nan 4.420 nan 0.000 0.216 142 P C 1.267 178.541 177.300 -0.044 0.000 1.150 142 P CA 2.158 65.209 63.100 -0.083 0.000 0.837 142 P CB -0.205 31.452 31.700 -0.071 0.000 0.786 143 T N -5.195 109.312 114.554 -0.077 0.000 3.160 143 T HA 0.046 4.397 4.350 0.001 0.000 0.257 143 T C 1.196 176.088 174.700 0.321 0.000 1.147 143 T CA -0.059 62.100 62.100 0.098 0.000 1.064 143 T CB -0.991 67.972 68.868 0.158 0.000 0.949 143 T HN -0.178 nan 8.240 nan 0.000 0.526 144 F N 3.175 123.136 119.950 0.019 0.000 2.802 144 F HA 0.129 4.656 4.527 0.001 0.000 0.300 144 F C 1.641 177.439 175.800 -0.004 0.000 1.168 144 F CA -0.928 57.075 58.000 0.005 0.000 1.433 144 F CB -0.520 38.472 39.000 -0.012 0.000 1.115 144 F HN 0.376 nan 8.300 nan 0.000 0.582 145 D N -0.982 119.526 120.400 0.181 0.000 2.219 145 D HA -0.175 4.465 4.640 0.001 0.000 0.205 145 D C 0.707 177.043 176.300 0.059 0.000 0.970 145 D CA 1.085 55.141 54.000 0.094 0.000 0.851 145 D CB -0.465 40.376 40.800 0.069 0.000 0.943 145 D HN 0.118 nan 8.370 nan 0.000 0.488 146 D N -0.068 120.375 120.400 0.071 0.000 2.525 146 D HA 0.125 4.766 4.640 0.001 0.000 0.229 146 D C -0.011 176.285 176.300 -0.007 0.000 1.202 146 D CA -0.578 53.441 54.000 0.032 0.000 0.828 146 D CB -0.033 40.793 40.800 0.043 0.000 1.008 146 D HN 0.136 nan 8.370 nan 0.000 0.493 147 L N 1.586 122.782 121.223 -0.046 0.000 2.513 147 L HA 0.302 4.642 4.340 0.001 0.000 0.272 147 L C -0.032 176.753 176.870 -0.141 0.000 1.187 147 L CA -0.026 54.709 54.840 -0.175 0.000 0.895 147 L CB 0.382 42.227 42.059 -0.357 0.000 1.147 147 L HN 0.057 nan 8.230 nan 0.000 0.483 148 A N 6.954 129.691 122.820 -0.138 0.000 3.158 148 A HA 0.438 4.758 4.320 0.001 0.000 0.302 148 A C -0.809 176.713 177.584 -0.103 0.000 1.162 148 A CA -0.586 51.391 52.037 -0.101 0.000 0.824 148 A CB -0.174 18.785 19.000 -0.070 0.000 1.322 148 A HN 0.608 nan 8.150 nan 0.000 0.510 149 L N 1.824 122.988 121.223 -0.098 0.000 2.397 149 L HA 0.357 4.698 4.340 0.001 0.000 0.271 149 L C 0.267 177.139 176.870 0.004 0.000 1.148 149 L CA -0.731 54.080 54.840 -0.050 0.000 0.825 149 L CB 0.688 42.743 42.059 -0.008 0.000 1.117 149 L HN 0.750 nan 8.230 nan 0.000 0.456 150 D N 0.894 121.336 120.400 0.070 0.000 2.466 150 D HA 0.096 4.736 4.640 0.001 0.000 0.262 150 D C 0.623 176.975 176.300 0.086 0.000 1.177 150 D CA -0.647 53.398 54.000 0.075 0.000 1.035 150 D CB 0.716 41.578 40.800 0.102 0.000 1.105 150 D HN 0.297 nan 8.370 nan 0.000 0.551 151 E N -0.170 120.057 120.200 0.045 0.000 2.110 151 E HA -0.194 4.156 4.350 0.001 0.000 0.193 151 E C 2.036 178.650 176.600 0.023 0.000 0.988 151 E CA 1.077 57.494 56.400 0.028 0.000 0.804 151 E CB -0.334 29.370 29.700 0.006 0.000 0.745 151 E HN 0.669 nan 8.360 nan 0.000 0.458 152 R N 0.123 120.619 120.500 -0.007 0.000 2.096 152 R HA -0.123 4.218 4.340 0.001 0.000 0.235 152 R C 1.629 177.852 176.300 -0.128 0.000 1.127 152 R CA 1.618 57.659 56.100 -0.099 0.000 0.968 152 R CB -0.746 29.439 30.300 -0.191 0.000 0.861 152 R HN 0.276 nan 8.270 nan 0.000 0.440 153 H N 0.496 119.567 119.070 0.002 0.000 2.529 153 H HA 0.151 4.707 4.556 0.000 0.000 0.277 153 H C 1.336 176.749 175.328 0.142 0.000 0.999 153 H CA 0.889 56.958 56.048 0.036 0.000 1.256 153 H CB 0.297 30.090 29.762 0.051 0.000 1.402 153 H HN 0.270 nan 8.280 nan 0.000 0.566 154 K N 0.480 120.994 120.400 0.190 0.000 2.365 154 K HA -0.014 4.306 4.320 0.001 0.000 0.199 154 K C 1.527 178.205 176.600 0.129 0.000 1.045 154 K CA 0.528 56.905 56.287 0.150 0.000 0.962 154 K CB 0.171 32.714 32.500 0.072 0.000 0.759 154 K HN 0.292 nan 8.250 nan 0.000 0.469 155 R N 0.648 121.200 120.500 0.087 0.000 2.307 155 R HA 0.093 4.433 4.340 0.001 0.000 0.199 155 R C 0.343 176.691 176.300 0.079 0.000 1.000 155 R CA 0.264 56.396 56.100 0.054 0.000 1.023 155 R CB -0.078 30.222 30.300 0.001 0.000 0.908 155 R HN 0.115 nan 8.270 nan 0.000 0.473 156 I N 4.214 124.868 120.570 0.140 0.000 2.421 156 I HA 0.077 4.248 4.170 0.001 0.000 0.291 156 I C -1.876 174.410 176.117 0.282 0.000 1.089 156 I CA -1.952 59.441 61.300 0.156 0.000 1.354 156 I CB 0.601 38.629 38.000 0.046 0.000 1.413 156 I HN -0.175 nan 8.210 nan 0.000 0.513 157 P HA 0.228 nan 4.420 nan 0.000 0.278 157 P C -0.875 176.713 177.300 0.481 0.000 1.238 157 P CA -0.133 63.162 63.100 0.325 0.000 0.794 157 P CB 1.805 33.638 31.700 0.221 0.000 0.955 158 V N 3.200 123.367 119.914 0.421 0.000 2.760 158 V HA 0.364 4.484 4.120 0.001 0.000 0.309 158 V C -0.309 175.745 176.094 -0.066 0.000 1.077 158 V CA -0.787 61.610 62.300 0.162 0.000 0.910 158 V CB 1.981 33.858 31.823 0.091 0.000 1.008 158 V HN 0.423 nan 8.190 nan 0.000 0.424 159 L N 4.059 124.921 121.223 -0.602 0.000 2.325 159 L HA 0.621 4.961 4.340 0.001 0.000 0.281 159 L C -0.584 175.939 176.870 -0.578 0.000 1.004 159 L CA 0.046 54.450 54.840 -0.726 0.000 0.823 159 L CB 1.212 42.386 42.059 -1.475 0.000 1.236 159 L HN 0.662 nan 8.230 nan 0.000 0.415 160 H N 6.238 125.176 119.070 -0.220 0.000 2.467 160 H HA 0.567 5.123 4.556 0.000 0.000 0.326 160 H C -1.075 173.993 175.328 -0.433 0.000 1.094 160 H CA -0.469 55.480 56.048 -0.165 0.000 1.253 160 H CB 1.698 31.576 29.762 0.193 0.000 1.439 160 H HN 0.496 nan 8.280 nan 0.000 0.479 161 L N 2.869 123.935 121.223 -0.261 0.000 2.381 161 L HA 0.444 4.784 4.340 0.001 0.000 0.268 161 L C -0.474 176.294 176.870 -0.170 0.000 0.997 161 L CA -0.472 54.231 54.840 -0.227 0.000 0.818 161 L CB 2.294 44.342 42.059 -0.018 0.000 1.310 161 L HN 0.627 nan 8.230 nan 0.000 0.416 162 H N -0.033 118.915 119.070 -0.203 0.000 3.079 162 H HA 0.557 5.113 4.556 0.000 0.000 0.356 162 H C -0.438 174.973 175.328 0.138 0.000 1.221 162 H CA -0.541 55.489 56.048 -0.029 0.000 1.185 162 H CB 1.988 31.723 29.762 -0.045 0.000 1.882 162 H HN 0.755 nan 8.280 nan 0.000 0.543 163 G N 0.711 109.719 108.800 0.347 0.000 2.339 163 G HA2 0.261 4.222 3.960 0.001 0.000 0.287 163 G HA3 0.261 4.222 3.960 0.001 0.000 0.287 163 G C 0.895 176.000 174.900 0.342 0.000 1.163 163 G CA 0.082 45.378 45.100 0.326 0.000 0.872 163 G HN 0.682 nan 8.290 nan 0.000 0.464 164 S N 1.485 117.337 115.700 0.253 0.000 2.507 164 S HA -0.116 4.354 4.470 0.001 0.000 0.235 164 S C 1.459 176.154 174.600 0.158 0.000 0.988 164 S CA 0.824 59.142 58.200 0.196 0.000 0.944 164 S CB 0.003 63.293 63.200 0.150 0.000 0.762 164 S HN 0.647 nan 8.310 nan 0.000 0.526 165 Q N 0.976 120.875 119.800 0.165 0.000 2.220 165 Q HA 0.259 4.599 4.340 0.001 0.000 0.205 165 Q C -0.491 175.596 176.000 0.146 0.000 0.865 165 Q CA -0.309 55.572 55.803 0.129 0.000 0.960 165 Q CB 0.219 29.023 28.738 0.109 0.000 1.097 165 Q HN 0.410 nan 8.270 nan 0.000 0.493 166 D N 2.450 122.974 120.400 0.208 0.000 2.502 166 D HA -0.092 4.549 4.640 0.001 0.000 0.249 166 D C 0.030 176.409 176.300 0.132 0.000 1.188 166 D CA 0.554 54.693 54.000 0.232 0.000 0.890 166 D CB 0.731 41.760 40.800 0.381 0.000 1.140 166 D HN 0.275 nan 8.370 nan 0.000 0.505 167 D N 2.387 122.837 120.400 0.083 0.000 2.388 167 D HA -0.005 4.635 4.640 0.001 0.000 0.221 167 D C 0.978 177.245 176.300 -0.056 0.000 1.133 167 D CA -0.131 53.878 54.000 0.014 0.000 0.831 167 D CB 0.317 41.124 40.800 0.012 0.000 0.962 167 D HN 0.206 nan 8.370 nan 0.000 0.502 168 V N -0.702 119.138 119.914 -0.123 0.000 2.950 168 V HA 0.176 4.296 4.120 0.001 0.000 0.231 168 V C 0.601 176.567 176.094 -0.212 0.000 1.205 168 V CA 0.142 62.279 62.300 -0.271 0.000 1.239 168 V CB 0.930 32.335 31.823 -0.697 0.000 1.050 168 V HN 0.010 nan 8.190 nan 0.000 0.498 169 V N 2.234 122.056 119.914 -0.155 0.000 2.357 169 V HA 0.357 4.478 4.120 0.001 0.000 0.284 169 V C -0.522 175.666 176.094 0.157 0.000 1.018 169 V CA -0.674 61.619 62.300 -0.012 0.000 0.841 169 V CB 1.313 33.196 31.823 0.101 0.000 0.991 169 V HN 0.403 nan 8.190 nan 0.000 0.437 170 D N 7.047 127.468 120.400 0.035 0.000 2.487 170 D HA 0.062 4.702 4.640 0.001 0.000 0.243 170 D C -1.544 174.719 176.300 -0.063 0.000 1.154 170 D CA -1.238 52.771 54.000 0.015 0.000 0.876 170 D CB 2.091 42.874 40.800 -0.028 0.000 1.161 170 D HN 0.230 nan 8.370 nan 0.000 0.478 171 P HA -0.130 nan 4.420 nan 0.000 0.218 171 P C 0.795 177.934 177.300 -0.269 0.000 1.146 171 P CA 1.351 64.152 63.100 -0.498 0.000 0.813 171 P CB 0.204 31.834 31.700 -0.118 0.000 0.778 172 A N -0.956 121.777 122.820 -0.145 0.000 1.968 172 A HA -0.108 4.212 4.320 0.001 0.000 0.217 172 A C 2.115 179.651 177.584 -0.080 0.000 1.169 172 A CA 1.146 53.110 52.037 -0.122 0.000 0.638 172 A CB -1.431 17.519 19.000 -0.083 0.000 0.812 172 A HN 0.138 nan 8.150 nan 0.000 0.446 173 L N -0.948 120.253 121.223 -0.036 0.000 2.109 173 L HA -0.042 4.298 4.340 0.001 0.000 0.207 173 L C 2.792 179.737 176.870 0.125 0.000 1.086 173 L CA 0.867 55.736 54.840 0.049 0.000 0.760 173 L CB -0.715 41.375 42.059 0.051 0.000 0.910 173 L HN 0.476 nan 8.230 nan 0.000 0.437 174 G N 0.093 108.963 108.800 0.117 0.000 2.418 174 G HA2 -0.312 3.649 3.960 0.001 0.000 0.217 174 G HA3 -0.312 3.649 3.960 0.001 0.000 0.217 174 G C 1.706 176.777 174.900 0.285 0.000 1.158 174 G CA 0.695 45.991 45.100 0.325 0.000 0.771 174 G HN 0.189 nan 8.290 nan 0.000 0.545 175 R N 1.035 121.524 120.500 -0.018 0.000 2.115 175 R HA 0.150 4.490 4.340 0.001 0.000 0.230 175 R C 2.676 178.871 176.300 -0.174 0.000 1.111 175 R CA 1.595 57.440 56.100 -0.425 0.000 0.976 175 R CB -0.658 29.208 30.300 -0.724 0.000 0.870 175 R HN 0.242 nan 8.270 nan 0.000 0.445 176 A N 0.076 122.860 122.820 -0.061 0.000 1.972 176 A HA -0.025 4.295 4.320 0.001 0.000 0.219 176 A C 2.312 179.934 177.584 0.064 0.000 1.169 176 A CA 1.593 53.629 52.037 -0.002 0.000 0.635 176 A CB -0.856 18.159 19.000 0.024 0.000 0.810 176 A HN 0.472 nan 8.150 nan 0.000 0.446 177 A N -0.898 121.981 122.820 0.098 0.000 1.873 177 A HA -0.178 4.142 4.320 0.001 0.000 0.215 177 A C 2.147 179.804 177.584 0.122 0.000 1.186 177 A CA 1.686 53.827 52.037 0.173 0.000 0.616 177 A CB -0.945 18.137 19.000 0.136 0.000 0.823 177 A HN 0.759 nan 8.150 nan 0.000 0.442 178 H N 0.434 119.309 119.070 -0.324 0.000 2.319 178 H HA -0.155 4.402 4.556 0.001 0.000 0.299 178 H C 1.210 176.407 175.328 -0.218 0.000 1.092 178 H CA 2.045 57.724 56.048 -0.613 0.000 1.302 178 H CB -0.328 29.037 29.762 -0.661 0.000 1.373 178 H HN 0.368 nan 8.280 nan 0.000 0.497 179 D N 0.700 121.135 120.400 0.058 0.000 2.144 179 D HA -0.059 4.581 4.640 0.001 0.000 0.199 179 D C 2.301 178.559 176.300 -0.071 0.000 0.984 179 D CA 1.310 55.312 54.000 0.003 0.000 0.834 179 D CB -0.497 40.306 40.800 0.006 0.000 0.955 179 D HN 0.523 nan 8.370 nan 0.000 0.465 180 A N 0.366 123.170 122.820 -0.027 0.000 1.930 180 A HA -0.079 4.241 4.320 0.001 0.000 0.217 180 A C 2.321 179.796 177.584 -0.182 0.000 1.175 180 A CA 0.788 52.794 52.037 -0.053 0.000 0.627 180 A CB -0.610 18.429 19.000 0.065 0.000 0.815 180 A HN 0.195 nan 8.150 nan 0.000 0.443 181 L N -1.061 120.029 121.223 -0.221 0.000 2.072 181 L HA -0.186 4.154 4.340 0.001 0.000 0.205 181 L C 2.855 179.572 176.870 -0.255 0.000 1.079 181 L CA 1.604 56.233 54.840 -0.351 0.000 0.752 181 L CB -0.490 41.346 42.059 -0.372 0.000 0.906 181 L HN 0.591 nan 8.230 nan 0.000 0.436 182 Q N 0.446 120.093 119.800 -0.256 0.000 2.061 182 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 182 Q C 2.233 178.152 176.000 -0.136 0.000 0.984 182 Q CA 2.002 57.676 55.803 -0.214 0.000 0.846 182 Q CB -0.142 28.430 28.738 -0.276 0.000 0.902 182 Q HN 0.494 nan 8.270 nan 0.000 0.421 183 A N 0.396 123.141 122.820 -0.125 0.000 2.076 183 A HA -0.174 4.146 4.320 0.001 0.000 0.220 183 A C 1.572 179.100 177.584 -0.093 0.000 1.160 183 A CA 1.402 53.384 52.037 -0.091 0.000 0.653 183 A CB -0.243 18.709 19.000 -0.079 0.000 0.801 183 A HN 0.544 nan 8.150 nan 0.000 0.455 184 Q N -1.495 118.230 119.800 -0.125 0.000 2.201 184 Q HA 0.302 4.643 4.340 0.001 0.000 0.217 184 Q C 0.745 176.697 176.000 -0.081 0.000 0.860 184 Q CA 0.254 55.990 55.803 -0.111 0.000 0.984 184 Q CB 0.271 28.918 28.738 -0.153 0.000 1.095 184 Q HN 0.842 nan 8.270 nan 0.000 0.477 185 G N 0.567 109.325 108.800 -0.070 0.000 2.137 185 G HA2 -0.234 3.726 3.960 0.001 0.000 0.237 185 G HA3 -0.234 3.726 3.960 0.001 0.000 0.237 185 G C 0.109 174.994 174.900 -0.025 0.000 1.002 185 G CA -0.009 45.067 45.100 -0.039 0.000 0.702 185 G HN 0.244 nan 8.290 nan 0.000 0.515 186 V N 0.541 120.422 119.914 -0.055 0.000 2.567 186 V HA 0.430 4.551 4.120 0.001 0.000 0.289 186 V C 0.861 176.955 176.094 0.001 0.000 1.049 186 V CA -0.604 61.685 62.300 -0.018 0.000 0.969 186 V CB 1.935 33.696 31.823 -0.104 0.000 0.995 186 V HN 0.402 nan 8.190 nan 0.000 0.471 187 E N 3.670 123.909 120.200 0.065 0.000 2.129 187 E HA 0.370 4.720 4.350 0.001 0.000 0.283 187 E C -0.844 175.836 176.600 0.132 0.000 1.080 187 E CA -0.256 56.198 56.400 0.090 0.000 0.867 187 E CB 1.058 30.826 29.700 0.113 0.000 1.056 187 E HN 0.612 nan 8.360 nan 0.000 0.404 188 V N 1.250 121.223 119.914 0.098 0.000 2.864 188 V HA 0.928 5.048 4.120 0.001 0.000 0.314 188 V C 0.149 176.396 176.094 0.256 0.000 1.073 188 V CA -0.613 61.782 62.300 0.158 0.000 0.956 188 V CB 1.801 33.592 31.823 -0.054 0.000 1.023 188 V HN 0.577 nan 8.190 nan 0.000 0.435 189 G N 1.993 110.986 108.800 0.321 0.000 2.498 189 G HA2 0.634 4.594 3.960 0.001 0.000 0.312 189 G HA3 0.634 4.594 3.960 0.001 0.000 0.312 189 G C -1.807 173.280 174.900 0.311 0.000 1.230 189 G CA -0.678 44.571 45.100 0.248 0.000 0.968 189 G HN 1.066 nan 8.290 nan 0.000 0.481 190 W N 1.684 122.973 121.300 -0.017 0.000 2.957 190 W HA 0.608 5.268 4.660 0.000 0.000 0.336 190 W C -1.755 174.748 176.519 -0.026 0.000 1.087 190 W CA -0.667 56.643 57.345 -0.059 0.000 1.235 190 W CB 1.630 30.973 29.460 -0.195 0.000 1.399 190 W HN 0.677 nan 8.180 nan 0.000 0.480 191 H N 3.645 122.262 119.070 -0.754 0.000 3.018 191 H HA 0.179 4.735 4.556 0.001 0.000 0.334 191 H C -0.833 173.980 175.328 -0.857 0.000 0.983 191 H CA -0.762 54.927 56.048 -0.599 0.000 1.363 191 H CB 2.017 31.581 29.762 -0.329 0.000 1.668 191 H HN 0.314 nan 8.280 nan 0.000 0.513 192 D N 1.482 121.562 120.400 -0.533 0.000 2.340 192 D HA 0.418 5.058 4.640 0.001 0.000 0.243 192 D C -0.976 174.999 176.300 -0.542 0.000 0.988 192 D CA -0.574 53.230 54.000 -0.328 0.000 0.959 192 D CB 1.519 42.390 40.800 0.117 0.000 1.226 192 D HN 0.288 nan 8.370 nan 0.000 0.509 193 Y N -2.085 118.256 120.300 0.069 0.000 2.562 193 Y HA 0.387 4.937 4.550 -0.000 0.000 0.345 193 Y C -2.236 173.712 175.900 0.081 0.000 1.045 193 Y CA -2.534 55.605 58.100 0.065 0.000 1.028 193 Y CB 2.389 40.881 38.460 0.054 0.000 1.297 193 Y HN 0.244 nan 8.280 nan 0.000 0.463 194 P HA 0.070 nan 4.420 nan 0.000 0.235 194 P C -0.806 176.582 177.300 0.147 0.000 1.765 194 P CA 0.579 63.768 63.100 0.149 0.000 1.034 194 P CB -0.354 31.411 31.700 0.109 0.000 1.984 195 M N -0.911 118.791 119.600 0.170 0.000 2.843 195 M HA 0.768 5.248 4.480 0.001 0.000 0.273 195 M C -0.422 175.972 176.300 0.158 0.000 1.286 195 M CA -0.848 54.537 55.300 0.141 0.000 0.807 195 M CB 1.324 33.999 32.600 0.125 0.000 1.684 195 M HN -0.081 nan 8.290 nan 0.000 0.458 196 G N -0.732 108.155 108.800 0.146 0.000 2.773 196 G HA2 0.302 4.262 3.960 0.001 0.000 0.186 196 G HA3 0.302 4.262 3.960 0.001 0.000 0.186 196 G C -1.132 173.911 174.900 0.239 0.000 1.411 196 G CA -0.291 44.916 45.100 0.179 0.000 1.054 196 G HN 0.865 nan 8.290 nan 0.000 0.579 197 H N 1.094 120.255 119.070 0.152 0.000 3.092 197 H HA 0.362 4.918 4.556 0.000 0.000 0.263 197 H C 0.380 175.892 175.328 0.306 0.000 1.611 197 H CA 0.254 56.433 56.048 0.217 0.000 1.457 197 H CB -0.679 29.200 29.762 0.195 0.000 1.731 197 H HN 0.575 nan 8.280 nan 0.000 0.532 198 E N 1.119 121.433 120.200 0.189 0.000 2.377 198 E HA 0.428 4.778 4.350 0.001 0.000 0.266 198 E C -1.459 175.185 176.600 0.073 0.000 1.111 198 E CA -1.121 55.318 56.400 0.065 0.000 0.889 198 E CB 0.954 30.669 29.700 0.024 0.000 1.644 198 E HN 0.135 nan 8.360 nan 0.000 0.464 199 V N -1.040 118.839 119.914 -0.058 0.000 2.735 199 V HA 0.851 4.971 4.120 0.001 0.000 0.310 199 V C -0.415 175.622 176.094 -0.095 0.000 1.061 199 V CA -0.133 62.142 62.300 -0.042 0.000 0.913 199 V CB 1.209 33.016 31.823 -0.026 0.000 1.005 199 V HN 0.875 nan 8.190 nan 0.000 0.428 200 S N 3.467 119.085 115.700 -0.136 0.000 2.600 200 S HA 0.636 5.106 4.470 0.001 0.000 0.300 200 S C 0.386 174.916 174.600 -0.117 0.000 1.087 200 S CA -0.611 57.510 58.200 -0.132 0.000 0.965 200 S CB 1.908 65.010 63.200 -0.163 0.000 1.089 200 S HN 1.049 nan 8.310 nan 0.000 0.496 201 L N 1.366 122.552 121.223 -0.062 0.000 2.083 201 L HA 0.065 4.406 4.340 0.001 0.000 0.209 201 L C 2.496 179.414 176.870 0.080 0.000 1.083 201 L CA 2.118 56.944 54.840 -0.023 0.000 0.752 201 L CB -1.117 40.957 42.059 0.025 0.000 0.899 201 L HN 1.045 nan 8.230 nan 0.000 0.433 202 E N -0.581 119.666 120.200 0.077 0.000 2.085 202 E HA -0.308 4.043 4.350 0.001 0.000 0.194 202 E C 2.086 178.721 176.600 0.059 0.000 0.994 202 E CA 1.485 57.967 56.400 0.136 0.000 0.801 202 E CB -0.138 29.626 29.700 0.107 0.000 0.743 202 E HN 0.670 nan 8.360 nan 0.000 0.453 203 E N 0.028 120.083 120.200 -0.242 0.000 2.085 203 E HA -0.204 4.146 4.350 0.001 0.000 0.194 203 E C 2.031 178.626 176.600 -0.008 0.000 0.994 203 E CA 1.272 57.473 56.400 -0.332 0.000 0.801 203 E CB 0.014 29.365 29.700 -0.582 0.000 0.743 203 E HN 0.290 nan 8.360 nan 0.000 0.453 204 I N 1.071 121.631 120.570 -0.017 0.000 2.394 204 I HA -0.216 3.954 4.170 0.001 0.000 0.251 204 I C 2.256 178.388 176.117 0.024 0.000 1.136 204 I CA 1.323 62.628 61.300 0.009 0.000 1.425 204 I CB -1.538 36.409 38.000 -0.088 0.000 1.079 204 I HN 0.287 nan 8.210 nan 0.000 0.425 205 H N 1.056 120.168 119.070 0.070 0.000 2.357 205 H HA -0.122 4.435 4.556 0.001 0.000 0.301 205 H C 1.716 177.128 175.328 0.140 0.000 1.082 205 H CA 1.529 57.632 56.048 0.091 0.000 1.342 205 H CB 0.046 29.849 29.762 0.069 0.000 1.389 205 H HN 0.322 nan 8.280 nan 0.000 0.511 206 D N 0.577 121.150 120.400 0.288 0.000 2.144 206 D HA -0.096 4.544 4.640 0.001 0.000 0.199 206 D C 2.390 178.881 176.300 0.318 0.000 0.984 206 D CA 0.509 54.690 54.000 0.302 0.000 0.834 206 D CB -0.270 40.746 40.800 0.359 0.000 0.955 206 D HN 0.356 nan 8.370 nan 0.000 0.465 207 I N 1.019 121.746 120.570 0.262 0.000 2.226 207 I HA -0.157 4.014 4.170 0.001 0.000 0.245 207 I C 2.545 178.858 176.117 0.327 0.000 1.100 207 I CA 1.243 62.698 61.300 0.258 0.000 1.374 207 I CB -0.402 37.733 38.000 0.223 0.000 1.057 207 I HN 0.014 nan 8.210 nan 0.000 0.413 208 G N 0.498 109.455 108.800 0.262 0.000 2.440 208 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 208 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 208 G C 1.845 176.892 174.900 0.245 0.000 1.154 208 G CA 0.846 46.089 45.100 0.238 0.000 0.767 208 G HN 0.494 nan 8.290 nan 0.000 0.552 209 A N -0.244 122.730 122.820 0.257 0.000 1.930 209 A HA -0.035 4.285 4.320 0.001 0.000 0.217 209 A C 2.143 179.884 177.584 0.262 0.000 1.175 209 A CA 1.535 53.709 52.037 0.228 0.000 0.627 209 A CB -0.666 18.468 19.000 0.222 0.000 0.815 209 A HN 0.582 nan 8.150 nan 0.000 0.443 210 W N 0.468 121.846 121.300 0.131 0.000 2.381 210 W HA -0.089 4.571 4.660 0.000 0.000 0.301 210 W C 1.702 178.271 176.519 0.083 0.000 1.205 210 W CA 1.725 59.136 57.345 0.109 0.000 1.285 210 W CB -0.159 29.366 29.460 0.107 0.000 1.133 210 W HN 0.242 nan 8.180 nan 0.000 0.521 211 L N 0.216 121.664 121.223 0.376 0.000 2.056 211 L HA -0.137 4.203 4.340 0.001 0.000 0.207 211 L C 2.773 179.661 176.870 0.031 0.000 1.078 211 L CA 1.497 56.450 54.840 0.188 0.000 0.749 211 L CB -0.928 41.313 42.059 0.303 0.000 0.901 211 L HN -0.071 nan 8.230 nan 0.000 0.433 212 R N 0.804 121.351 120.500 0.078 0.000 2.127 212 R HA -0.185 4.156 4.340 0.001 0.000 0.238 212 R C 2.116 178.403 176.300 -0.021 0.000 1.134 212 R CA 1.411 57.537 56.100 0.043 0.000 0.975 212 R CB 0.010 30.354 30.300 0.074 0.000 0.865 212 R HN 0.330 nan 8.270 nan 0.000 0.447 213 K N -0.379 119.981 120.400 -0.066 0.000 2.288 213 K HA -0.088 4.233 4.320 0.001 0.000 0.201 213 K C 1.673 178.163 176.600 -0.183 0.000 1.048 213 K CA 1.023 57.239 56.287 -0.118 0.000 0.956 213 K CB 0.142 32.553 32.500 -0.148 0.000 0.746 213 K HN 0.223 nan 8.250 nan 0.000 0.461 214 R N -0.289 120.062 120.500 -0.248 0.000 2.437 214 R HA 0.279 4.619 4.340 0.001 0.000 0.257 214 R C 0.446 176.657 176.300 -0.149 0.000 0.927 214 R CA -0.073 55.873 56.100 -0.258 0.000 1.078 214 R CB 0.537 30.555 30.300 -0.471 0.000 1.161 214 R HN -0.004 nan 8.270 nan 0.000 0.529 215 L N 0.000 121.167 121.223 -0.093 0.000 2.949 215 L HA 0.000 4.340 4.340 0.001 0.000 0.249 215 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 215 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502