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 3qka_1_D DATA FIRST_RESID 3 DATA SEQUENCE DLVQVERNGP VTTVIINRPQ ARNAVNGPTA AALYSAFAEF DRDESASVAV DATA SEQUENCE LCGNGGTFCA GADLKAFGTA EANAVHRTGP GPMGPSRMML SKPVIAAVSG DATA SEQUENCE YAVAGGLELA LWCDLRVAEQ DAVFGVFCRR WGVPLIDGGT VRLPRLIGHS DATA SEQUENCE RAMDMILTGR AVQADEALAI GLANRVVPNG QARQAAEELA AQLAALPQQC DATA SEQUENCE LRSDRLSALQ QWGLPESAAL DLEFASISRV AAEALEGAGR FAAGAGRH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.289 176.300 -0.018 0.000 2.045 3 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 3 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 4 L N 0.707 121.920 121.223 -0.017 0.000 2.141 4 L HA 0.203 4.545 4.340 0.004 0.000 0.209 4 L C 0.250 177.103 176.870 -0.028 0.000 1.094 4 L CA 0.739 55.567 54.840 -0.020 0.000 0.763 4 L CB 0.110 42.160 42.059 -0.015 0.000 0.908 4 L HN -0.022 nan 8.230 nan 0.000 0.437 5 V N 0.040 119.937 119.914 -0.028 0.000 2.482 5 V HA 0.252 4.374 4.120 0.004 0.000 0.295 5 V C -0.519 175.549 176.094 -0.045 0.000 1.026 5 V CA -0.686 61.590 62.300 -0.041 0.000 0.856 5 V CB 1.721 33.520 31.823 -0.039 0.000 1.001 5 V HN 0.135 nan 8.190 nan 0.000 0.424 6 Q N 2.748 122.518 119.800 -0.049 0.000 2.235 6 Q HA 0.706 5.048 4.340 0.004 0.000 0.250 6 Q C -1.011 174.950 176.000 -0.066 0.000 0.909 6 Q CA -0.561 55.214 55.803 -0.047 0.000 0.910 6 Q CB 2.619 31.335 28.738 -0.036 0.000 1.223 6 Q HN 0.561 nan 8.270 nan 0.000 0.432 7 V N 2.407 122.284 119.914 -0.062 0.000 2.444 7 V HA 0.336 4.458 4.120 0.004 0.000 0.294 7 V C -0.616 175.448 176.094 -0.050 0.000 1.022 7 V CA -0.613 61.641 62.300 -0.077 0.000 0.850 7 V CB 1.711 33.483 31.823 -0.085 0.000 0.992 7 V HN 0.751 nan 8.190 nan 0.000 0.426 8 E N 3.930 124.100 120.200 -0.050 0.000 2.238 8 E HA 0.651 5.003 4.350 0.004 0.000 0.267 8 E C -0.979 175.608 176.600 -0.023 0.000 0.887 8 E CA -0.911 55.472 56.400 -0.029 0.000 0.769 8 E CB 2.605 32.291 29.700 -0.023 0.000 1.187 8 E HN 0.528 nan 8.360 nan 0.000 0.416 9 R N 2.112 122.608 120.500 -0.007 0.000 2.534 9 R HA 0.418 4.760 4.340 0.004 0.000 0.301 9 R C -0.877 175.429 176.300 0.010 0.000 0.961 9 R CA -0.934 55.171 56.100 0.007 0.000 0.871 9 R CB 1.364 31.674 30.300 0.017 0.000 1.170 9 R HN 0.300 nan 8.270 nan 0.000 0.446 10 N N 1.761 120.470 118.700 0.016 0.000 2.617 10 N HA 0.230 4.972 4.740 0.004 0.000 0.263 10 N C 0.317 175.841 175.510 0.023 0.000 1.074 10 N CA 0.667 53.726 53.050 0.015 0.000 0.841 10 N CB 1.208 39.701 38.487 0.011 0.000 1.221 10 N HN 0.842 nan 8.380 nan 0.000 0.529 11 G N 4.432 113.245 108.800 0.022 0.000 2.611 11 G HA2 -0.288 3.675 3.960 0.004 0.000 0.301 11 G HA3 -0.288 3.675 3.960 0.004 0.000 0.301 11 G C -1.655 173.268 174.900 0.038 0.000 1.233 11 G CA 0.279 45.394 45.100 0.025 0.000 0.993 11 G HN 0.550 nan 8.290 nan 0.000 0.553 12 P HA 0.339 nan 4.420 nan 0.000 0.255 12 P C -0.074 177.286 177.300 0.101 0.000 1.301 12 P CA 0.354 63.493 63.100 0.065 0.000 0.817 12 P CB 0.137 31.867 31.700 0.050 0.000 1.259 13 V N 0.267 120.228 119.914 0.078 0.000 2.384 13 V HA 0.301 4.423 4.120 0.004 0.000 0.287 13 V C 0.231 176.354 176.094 0.050 0.000 1.020 13 V CA -0.104 62.239 62.300 0.072 0.000 0.850 13 V CB 1.768 33.615 31.823 0.040 0.000 0.987 13 V HN -0.060 nan 8.190 nan 0.000 0.436 14 T N 3.370 117.941 114.554 0.029 0.000 2.779 14 T HA 0.424 4.776 4.350 0.004 0.000 0.280 14 T C 0.025 174.652 174.700 -0.122 0.000 0.987 14 T CA -0.309 61.770 62.100 -0.036 0.000 0.966 14 T CB 1.232 70.099 68.868 -0.001 0.000 0.933 14 T HN 0.662 nan 8.240 nan 0.000 0.442 15 T N 3.096 117.596 114.554 -0.091 0.000 2.758 15 T HA 0.466 4.819 4.350 0.004 0.000 0.285 15 T C -0.049 174.576 174.700 -0.126 0.000 0.981 15 T CA -0.532 61.516 62.100 -0.086 0.000 0.965 15 T CB 0.872 69.718 68.868 -0.038 0.000 0.927 15 T HN 0.317 nan 8.240 nan 0.000 0.448 16 V N 5.481 125.299 119.914 -0.160 0.000 2.370 16 V HA 0.476 4.598 4.120 0.004 0.000 0.279 16 V C -0.158 175.883 176.094 -0.088 0.000 1.029 16 V CA -0.726 61.452 62.300 -0.203 0.000 0.870 16 V CB 0.865 32.417 31.823 -0.452 0.000 0.984 16 V HN 0.784 nan 8.190 nan 0.000 0.451 17 I N 5.830 126.351 120.570 -0.081 0.000 2.382 17 I HA 0.440 4.612 4.170 0.004 0.000 0.286 17 I C -0.146 175.931 176.117 -0.067 0.000 1.002 17 I CA -0.411 60.856 61.300 -0.056 0.000 1.135 17 I CB 1.736 39.712 38.000 -0.040 0.000 1.288 17 I HN 0.428 nan 8.210 nan 0.000 0.448 18 I N 5.550 126.066 120.570 -0.090 0.000 2.505 18 I HA 0.005 4.177 4.170 0.004 0.000 0.287 18 I C 0.509 176.584 176.117 -0.070 0.000 1.104 18 I CA 0.400 61.643 61.300 -0.095 0.000 1.387 18 I CB 0.101 38.008 38.000 -0.155 0.000 1.404 18 I HN 0.569 nan 8.210 nan 0.000 0.528 19 N N 6.765 125.434 118.700 -0.052 0.000 2.806 19 N HA 0.223 4.965 4.740 0.004 0.000 0.315 19 N C -0.472 175.018 175.510 -0.033 0.000 1.738 19 N CA -0.399 52.628 53.050 -0.038 0.000 0.993 19 N CB 0.273 38.741 38.487 -0.030 0.000 1.324 19 N HN 0.402 nan 8.380 nan 0.000 0.493 20 R N 0.954 121.432 120.500 -0.037 0.000 3.026 20 R HA 0.251 4.593 4.340 0.004 0.000 0.317 20 R C -1.776 174.507 176.300 -0.028 0.000 1.278 20 R CA -1.325 54.756 56.100 -0.032 0.000 1.407 20 R CB 1.000 31.279 30.300 -0.035 0.000 1.368 20 R HN 0.314 nan 8.270 nan 0.000 0.612 21 P HA -0.205 nan 4.420 nan 0.000 0.218 21 P C 1.572 178.866 177.300 -0.010 0.000 1.149 21 P CA 1.350 64.443 63.100 -0.012 0.000 0.817 21 P CB 0.388 32.084 31.700 -0.007 0.000 0.785 22 Q N 0.536 120.328 119.800 -0.014 0.000 2.181 22 Q HA -0.032 4.311 4.340 0.004 0.000 0.205 22 Q C 2.092 178.079 176.000 -0.022 0.000 0.980 22 Q CA 2.025 57.819 55.803 -0.015 0.000 0.862 22 Q CB -1.700 27.028 28.738 -0.016 0.000 0.905 22 Q HN 0.410 nan 8.270 nan 0.000 0.429 23 A N -0.233 122.570 122.820 -0.028 0.000 2.532 23 A HA 0.440 4.762 4.320 0.004 0.000 0.273 23 A C 0.434 177.995 177.584 -0.038 0.000 1.342 23 A CA 0.072 52.086 52.037 -0.039 0.000 0.929 23 A CB 0.181 19.154 19.000 -0.045 0.000 1.051 23 A HN 0.388 nan 8.150 nan 0.000 0.521 24 R N 0.352 120.838 120.500 -0.023 0.000 3.502 24 R HA -0.193 4.149 4.340 0.004 0.000 0.266 24 R C -0.111 176.176 176.300 -0.021 0.000 1.077 24 R CA 0.840 56.934 56.100 -0.010 0.000 0.718 24 R CB -2.930 27.364 30.300 -0.010 0.000 1.120 24 R HN 0.756 nan 8.270 nan 0.000 0.457 25 N N -3.076 115.602 118.700 -0.036 0.000 2.725 25 N HA -0.215 4.527 4.740 0.004 0.000 0.249 25 N C 0.102 175.573 175.510 -0.065 0.000 1.103 25 N CA 1.282 54.296 53.050 -0.060 0.000 0.707 25 N CB -1.082 37.354 38.487 -0.085 0.000 1.043 25 N HN 0.686 nan 8.380 nan 0.000 0.553 26 A N -0.285 122.503 122.820 -0.053 0.000 2.483 26 A HA 0.388 4.710 4.320 0.004 0.000 0.238 26 A C 0.696 178.252 177.584 -0.046 0.000 1.070 26 A CA 0.011 52.016 52.037 -0.053 0.000 0.770 26 A CB 0.690 19.650 19.000 -0.066 0.000 1.008 26 A HN 0.103 nan 8.150 nan 0.000 0.497 27 V N 4.593 124.486 119.914 -0.035 0.000 2.350 27 V HA 0.237 4.359 4.120 0.004 0.000 0.276 27 V C 0.130 176.224 176.094 0.001 0.000 1.028 27 V CA -0.715 61.571 62.300 -0.023 0.000 0.860 27 V CB 0.641 32.446 31.823 -0.029 0.000 0.990 27 V HN 1.082 nan 8.190 nan 0.000 0.453 28 N N 4.251 122.953 118.700 0.002 0.000 2.566 28 N HA 0.381 5.123 4.740 0.004 0.000 0.299 28 N C 1.376 176.895 175.510 0.015 0.000 1.277 28 N CA -0.071 52.992 53.050 0.022 0.000 0.965 28 N CB 0.333 38.828 38.487 0.015 0.000 1.142 28 N HN 0.379 nan 8.380 nan 0.000 0.596 29 G N -0.526 108.282 108.800 0.014 0.000 2.459 29 G HA2 -0.147 3.816 3.960 0.004 0.000 0.217 29 G HA3 -0.147 3.816 3.960 0.004 0.000 0.217 29 G C -0.955 173.948 174.900 0.004 0.000 1.183 29 G CA 0.860 45.961 45.100 0.002 0.000 0.776 29 G HN 0.549 nan 8.290 nan 0.000 0.552 30 P HA 0.020 nan 4.420 nan 0.000 0.219 30 P C 1.999 179.305 177.300 0.010 0.000 1.150 30 P CA 1.439 64.544 63.100 0.008 0.000 0.814 30 P CB -0.162 31.541 31.700 0.005 0.000 0.787 31 T N -0.322 114.234 114.554 0.004 0.000 2.708 31 T HA -0.155 4.197 4.350 0.004 0.000 0.266 31 T C 1.928 176.635 174.700 0.012 0.000 1.037 31 T CA 1.725 63.825 62.100 0.000 0.000 1.146 31 T CB -0.976 67.884 68.868 -0.013 0.000 0.865 31 T HN 0.046 nan 8.240 nan 0.000 0.435 32 A N 1.517 124.344 122.820 0.011 0.000 1.902 32 A HA 0.161 4.483 4.320 0.004 0.000 0.217 32 A C 2.673 180.292 177.584 0.059 0.000 1.181 32 A CA 1.834 53.882 52.037 0.018 0.000 0.623 32 A CB -1.161 17.837 19.000 -0.004 0.000 0.818 32 A HN 0.510 nan 8.150 nan 0.000 0.443 33 A N -0.019 122.830 122.820 0.048 0.000 1.883 33 A HA 0.089 4.411 4.320 0.004 0.000 0.217 33 A C 2.521 180.177 177.584 0.120 0.000 1.186 33 A CA 2.360 54.443 52.037 0.077 0.000 0.624 33 A CB -1.095 17.930 19.000 0.042 0.000 0.822 33 A HN 1.121 nan 8.150 nan 0.000 0.444 34 A N -0.717 122.146 122.820 0.073 0.000 1.969 34 A HA 0.036 4.359 4.320 0.004 0.000 0.218 34 A C 2.184 179.806 177.584 0.063 0.000 1.169 34 A CA 1.377 53.448 52.037 0.056 0.000 0.635 34 A CB -0.506 18.506 19.000 0.021 0.000 0.810 34 A HN 0.474 nan 8.150 nan 0.000 0.445 35 L N -2.235 119.038 121.223 0.084 0.000 2.027 35 L HA -0.173 4.169 4.340 0.004 0.000 0.206 35 L C 2.551 179.561 176.870 0.233 0.000 1.074 35 L CA 1.746 56.663 54.840 0.129 0.000 0.745 35 L CB -0.603 41.530 42.059 0.123 0.000 0.898 35 L HN 0.589 nan 8.230 nan 0.000 0.433 36 Y N 0.534 120.890 120.300 0.094 0.000 2.097 36 Y HA -0.340 4.212 4.550 0.003 0.000 0.282 36 Y C 2.833 178.816 175.900 0.139 0.000 1.152 36 Y CA 1.989 60.154 58.100 0.108 0.000 1.136 36 Y CB -0.309 38.176 38.460 0.042 0.000 0.975 36 Y HN 0.076 nan 8.280 nan 0.000 0.498 37 S N 0.355 116.149 115.700 0.157 0.000 2.359 37 S HA -0.313 4.159 4.470 0.004 0.000 0.223 37 S C 2.273 176.864 174.600 -0.014 0.000 1.039 37 S CA 1.453 59.687 58.200 0.056 0.000 1.042 37 S CB -1.069 62.185 63.200 0.090 0.000 0.915 37 S HN 0.676 nan 8.310 nan 0.000 0.439 38 A N 0.536 123.337 122.820 -0.033 0.000 1.917 38 A HA -0.105 4.217 4.320 0.004 0.000 0.219 38 A C 1.889 179.388 177.584 -0.142 0.000 1.182 38 A CA 1.643 53.600 52.037 -0.132 0.000 0.633 38 A CB -0.835 18.009 19.000 -0.260 0.000 0.819 38 A HN 0.485 nan 8.150 nan 0.000 0.448 39 F N -0.356 119.607 119.950 0.021 0.000 2.234 39 F HA 0.118 4.648 4.527 0.004 0.000 0.296 39 F C 2.723 178.567 175.800 0.074 0.000 1.089 39 F CA 0.601 58.672 58.000 0.118 0.000 1.343 39 F CB -0.473 38.618 39.000 0.152 0.000 1.040 39 F HN 0.245 nan 8.300 nan 0.000 0.498 40 A N 0.448 123.267 122.820 -0.001 0.000 1.902 40 A HA -0.183 4.139 4.320 0.004 0.000 0.217 40 A C 2.174 179.764 177.584 0.011 0.000 1.181 40 A CA 2.226 54.207 52.037 -0.094 0.000 0.623 40 A CB -1.295 17.539 19.000 -0.277 0.000 0.818 40 A HN 0.375 nan 8.150 nan 0.000 0.443 41 E N -0.968 119.250 120.200 0.029 0.000 2.072 41 E HA -0.148 4.204 4.350 0.004 0.000 0.191 41 E C 1.851 178.497 176.600 0.077 0.000 0.985 41 E CA 1.355 57.778 56.400 0.037 0.000 0.801 41 E CB -0.990 28.726 29.700 0.026 0.000 0.750 41 E HN 0.812 nan 8.360 nan 0.000 0.452 42 F N 2.099 122.039 119.950 -0.017 0.000 2.095 42 F HA -0.134 4.395 4.527 0.003 0.000 0.298 42 F C 2.007 177.834 175.800 0.047 0.000 1.104 42 F CA 2.329 60.336 58.000 0.011 0.000 1.232 42 F CB -0.369 38.645 39.000 0.024 0.000 0.987 42 F HN 0.229 nan 8.300 nan 0.000 0.475 43 D N 0.171 120.514 120.400 -0.094 0.000 2.149 43 D HA -0.224 4.418 4.640 0.004 0.000 0.198 43 D C 2.116 178.288 176.300 -0.213 0.000 0.990 43 D CA 1.743 55.610 54.000 -0.221 0.000 0.839 43 D CB -0.198 40.617 40.800 0.026 0.000 0.948 43 D HN 0.576 nan 8.370 nan 0.000 0.460 44 R N -0.429 119.999 120.500 -0.120 0.000 2.362 44 R HA 0.128 4.471 4.340 0.004 0.000 0.227 44 R C -0.107 176.139 176.300 -0.092 0.000 0.905 44 R CA -0.207 55.840 56.100 -0.089 0.000 1.067 44 R CB -0.057 30.220 30.300 -0.039 0.000 1.078 44 R HN -0.043 nan 8.270 nan 0.000 0.516 45 D N 1.990 122.319 120.400 -0.117 0.000 2.352 45 D HA 0.085 4.727 4.640 0.004 0.000 0.245 45 D C 1.093 177.328 176.300 -0.108 0.000 1.224 45 D CA 0.291 54.242 54.000 -0.081 0.000 0.879 45 D CB 1.461 42.240 40.800 -0.035 0.000 1.057 45 D HN 0.307 nan 8.370 nan 0.000 0.491 46 E N 2.128 122.284 120.200 -0.074 0.000 2.204 46 E HA -0.175 4.177 4.350 0.004 0.000 0.195 46 E C 1.720 178.289 176.600 -0.052 0.000 0.990 46 E CA 1.494 57.853 56.400 -0.068 0.000 0.821 46 E CB -0.655 29.019 29.700 -0.044 0.000 0.750 46 E HN 0.534 nan 8.360 nan 0.000 0.477 47 S N -1.004 114.677 115.700 -0.032 0.000 2.593 47 S HA 0.576 5.048 4.470 0.004 0.000 0.217 47 S C 1.043 175.649 174.600 0.009 0.000 0.966 47 S CA 0.315 58.510 58.200 -0.010 0.000 0.914 47 S CB 0.097 63.297 63.200 0.000 0.000 0.776 47 S HN 0.887 nan 8.310 nan 0.000 0.523 48 A N 0.662 123.479 122.820 -0.004 0.000 2.276 48 A HA 0.764 5.086 4.320 0.004 0.000 0.316 48 A C 0.781 178.376 177.584 0.019 0.000 1.229 48 A CA -0.621 51.456 52.037 0.067 0.000 0.851 48 A CB 1.201 20.295 19.000 0.157 0.000 1.165 48 A HN 0.265 nan 8.150 nan 0.000 0.513 49 S N 0.742 116.523 115.700 0.135 0.000 2.566 49 S HA 0.244 4.716 4.470 0.004 0.000 0.234 49 S C 0.309 175.071 174.600 0.270 0.000 1.075 49 S CA 0.453 58.719 58.200 0.110 0.000 0.926 49 S CB 0.352 63.597 63.200 0.075 0.000 0.811 49 S HN 0.590 nan 8.310 nan 0.000 0.518 50 V N 1.281 121.413 119.914 0.364 0.000 2.760 50 V HA 0.805 4.927 4.120 0.004 0.000 0.309 50 V C -0.677 175.499 176.094 0.137 0.000 1.077 50 V CA -1.050 61.432 62.300 0.302 0.000 0.910 50 V CB 1.571 33.472 31.823 0.131 0.000 1.008 50 V HN 0.339 nan 8.190 nan 0.000 0.424 51 A N 3.498 126.200 122.820 -0.196 0.000 2.320 51 A HA 0.934 5.257 4.320 0.004 0.000 0.334 51 A C -0.857 176.644 177.584 -0.138 0.000 1.147 51 A CA -0.635 51.124 52.037 -0.463 0.000 0.820 51 A CB 1.707 20.052 19.000 -1.092 0.000 1.218 51 A HN 0.734 nan 8.150 nan 0.000 0.482 52 V N 1.941 121.805 119.914 -0.084 0.000 2.495 52 V HA 0.438 4.561 4.120 0.004 0.000 0.298 52 V C -0.817 175.329 176.094 0.085 0.000 1.031 52 V CA -0.468 61.844 62.300 0.020 0.000 0.871 52 V CB 1.345 33.179 31.823 0.018 0.000 0.988 52 V HN 0.796 nan 8.190 nan 0.000 0.432 53 L N 6.866 128.218 121.223 0.214 0.000 2.307 53 L HA 0.904 5.246 4.340 0.004 0.000 0.284 53 L C -0.207 176.863 176.870 0.334 0.000 1.023 53 L CA 0.178 55.201 54.840 0.304 0.000 0.810 53 L CB 1.037 43.395 42.059 0.499 0.000 1.231 53 L HN 1.016 nan 8.230 nan 0.000 0.423 54 C N 1.600 121.003 119.300 0.170 0.000 3.336 54 C HA 1.017 5.479 4.460 0.004 0.000 0.339 54 C C -0.009 174.966 174.990 -0.025 0.000 1.468 54 C CA -0.187 58.937 59.018 0.177 0.000 1.287 54 C CB 1.226 29.050 27.740 0.140 0.000 1.682 54 C HN 1.101 nan 8.230 nan 0.000 0.451 55 G N 1.034 109.838 108.800 0.007 0.000 2.519 55 G HA2 0.595 4.558 3.960 0.004 0.000 0.307 55 G HA3 0.595 4.558 3.960 0.004 0.000 0.307 55 G C -1.358 173.541 174.900 -0.002 0.000 1.266 55 G CA -0.399 44.667 45.100 -0.055 0.000 0.970 55 G HN 0.848 nan 8.290 nan 0.000 0.481 56 N N -0.625 118.065 118.700 -0.017 0.000 2.513 56 N HA 0.477 5.220 4.740 0.004 0.000 0.274 56 N C 1.117 176.629 175.510 0.003 0.000 1.189 56 N CA 0.907 53.954 53.050 -0.005 0.000 0.975 56 N CB 1.361 39.840 38.487 -0.013 0.000 1.157 56 N HN 1.265 nan 8.380 nan 0.000 0.465 57 G N -0.063 108.741 108.800 0.008 0.000 2.160 57 G HA2 -0.112 3.850 3.960 0.004 0.000 0.244 57 G HA3 -0.112 3.850 3.960 0.004 0.000 0.244 57 G C 0.768 175.681 174.900 0.021 0.000 1.022 57 G CA 0.632 45.739 45.100 0.011 0.000 0.741 57 G HN 1.309 nan 8.290 nan 0.000 0.508 58 G N -2.523 106.292 108.800 0.025 0.000 2.157 58 G HA2 0.124 4.086 3.960 0.004 0.000 0.248 58 G HA3 0.124 4.086 3.960 0.004 0.000 0.248 58 G C 0.494 175.418 174.900 0.040 0.000 0.979 58 G CA 1.551 46.667 45.100 0.027 0.000 0.650 58 G HN 2.144 nan 8.290 nan 0.000 0.529 59 T N -2.065 112.523 114.554 0.057 0.000 2.883 59 T HA 0.599 4.951 4.350 0.004 0.000 0.301 59 T C 0.498 175.269 174.700 0.118 0.000 1.158 59 T CA 0.270 62.425 62.100 0.092 0.000 1.007 59 T CB 1.546 70.492 68.868 0.130 0.000 1.186 59 T HN 0.553 nan 8.240 nan 0.000 0.499 60 F N 2.181 122.116 119.950 -0.024 0.000 2.138 60 F HA 0.553 5.082 4.527 0.003 0.000 0.283 60 F C 0.741 176.540 175.800 -0.002 0.000 1.100 60 F CA 0.319 58.304 58.000 -0.025 0.000 1.189 60 F CB 0.297 39.257 39.000 -0.068 0.000 1.060 60 F HN 0.660 nan 8.300 nan 0.000 0.492 61 C N 0.502 119.839 119.300 0.063 0.000 3.050 61 C HA 0.615 5.077 4.460 0.004 0.000 0.416 61 C C 0.660 175.677 174.990 0.046 0.000 0.994 61 C CA -0.449 58.531 59.018 -0.062 0.000 1.222 61 C CB 0.225 27.815 27.740 -0.250 0.000 1.612 61 C HN 0.679 nan 8.230 nan 0.000 0.550 62 A N 3.593 126.414 122.820 0.001 0.000 2.238 62 A HA 0.609 4.931 4.320 0.004 0.000 0.208 62 A C 1.447 179.033 177.584 0.002 0.000 1.177 62 A CA 1.598 53.630 52.037 -0.009 0.000 0.804 62 A CB -0.794 18.182 19.000 -0.039 0.000 0.823 62 A HN 2.791 nan 8.150 nan 0.000 0.482 63 G N -1.367 107.438 108.800 0.008 0.000 2.512 63 G HA2 0.338 4.300 3.960 0.004 0.000 0.210 63 G HA3 0.338 4.300 3.960 0.004 0.000 0.210 63 G C 0.211 175.113 174.900 0.003 0.000 1.295 63 G CA -0.372 44.742 45.100 0.023 0.000 0.934 63 G HN 1.605 nan 8.290 nan 0.000 0.554 64 A N -0.127 122.707 122.820 0.024 0.000 2.462 64 A HA 0.491 4.814 4.320 0.004 0.000 0.243 64 A C 0.494 178.048 177.584 -0.050 0.000 1.076 64 A CA 0.900 52.963 52.037 0.043 0.000 0.773 64 A CB 0.400 19.500 19.000 0.167 0.000 1.010 64 A HN 0.976 nan 8.150 nan 0.000 0.493 65 D N 2.693 123.079 120.400 -0.023 0.000 2.383 65 D HA 0.143 4.785 4.640 0.004 0.000 0.245 65 D C 1.061 177.221 176.300 -0.233 0.000 1.263 65 D CA 0.087 54.029 54.000 -0.096 0.000 0.936 65 D CB 0.086 40.865 40.800 -0.034 0.000 1.053 65 D HN 0.487 nan 8.370 nan 0.000 0.507 66 L N 3.079 124.019 121.223 -0.472 0.000 2.191 66 L HA -0.200 4.142 4.340 0.004 0.000 0.212 66 L C 2.759 179.352 176.870 -0.461 0.000 1.103 66 L CA 1.441 55.782 54.840 -0.831 0.000 0.769 66 L CB -0.524 41.069 42.059 -0.775 0.000 0.908 66 L HN 0.368 nan 8.230 nan 0.000 0.438 67 K N 0.431 120.673 120.400 -0.263 0.000 2.283 67 K HA 0.100 4.422 4.320 0.004 0.000 0.202 67 K C 2.023 178.592 176.600 -0.051 0.000 1.048 67 K CA 1.254 57.452 56.287 -0.148 0.000 0.948 67 K CB -0.803 31.623 32.500 -0.123 0.000 0.742 67 K HN 0.443 nan 8.250 nan 0.000 0.458 68 A N -0.177 122.643 122.820 -0.000 0.000 2.218 68 A HA 0.408 4.730 4.320 0.004 0.000 0.209 68 A C 0.284 177.988 177.584 0.200 0.000 1.168 68 A CA -0.435 51.650 52.037 0.081 0.000 0.804 68 A CB -0.237 18.806 19.000 0.072 0.000 0.834 68 A HN 0.364 nan 8.150 nan 0.000 0.482 69 F N 0.673 120.587 119.950 -0.060 0.000 2.612 69 F HA 0.358 4.887 4.527 0.004 0.000 0.389 69 F C 1.702 177.474 175.800 -0.047 0.000 1.055 69 F CA 0.987 58.954 58.000 -0.054 0.000 1.232 69 F CB -0.327 38.637 39.000 -0.060 0.000 1.044 69 F HN 0.335 nan 8.300 nan 0.000 0.560 70 G N 1.957 110.789 108.800 0.053 0.000 2.148 70 G HA2 -0.250 3.712 3.960 0.004 0.000 0.254 70 G HA3 -0.250 3.712 3.960 0.004 0.000 0.254 70 G C 0.311 175.220 174.900 0.015 0.000 0.981 70 G CA 0.476 45.586 45.100 0.017 0.000 0.670 70 G HN 1.019 nan 8.290 nan 0.000 0.528 71 T N -3.977 110.590 114.554 0.022 0.000 2.919 71 T HA 0.809 5.161 4.350 0.004 0.000 0.282 71 T C 1.445 176.146 174.700 0.000 0.000 1.020 71 T CA 0.372 62.478 62.100 0.011 0.000 0.994 71 T CB 1.726 70.604 68.868 0.017 0.000 1.180 71 T HN 1.290 nan 8.240 nan 0.000 0.566 72 A N -0.575 122.244 122.820 -0.001 0.000 2.169 72 A HA 0.199 4.521 4.320 0.004 0.000 0.212 72 A C 1.683 179.265 177.584 -0.002 0.000 1.153 72 A CA 0.451 52.486 52.037 -0.005 0.000 0.756 72 A CB -0.704 18.294 19.000 -0.003 0.000 0.813 72 A HN 0.898 nan 8.150 nan 0.000 0.471 73 E N 0.233 120.436 120.200 0.005 0.000 2.465 73 E HA 0.326 4.678 4.350 0.004 0.000 0.191 73 E C 0.630 177.242 176.600 0.020 0.000 1.053 73 E CA -0.067 56.339 56.400 0.009 0.000 0.869 73 E CB 0.194 29.899 29.700 0.008 0.000 0.977 73 E HN 0.588 nan 8.360 nan 0.000 0.483 74 A N 1.525 124.356 122.820 0.018 0.000 2.507 74 A HA 0.029 4.351 4.320 0.004 0.000 0.235 74 A C 0.014 177.589 177.584 -0.016 0.000 1.070 74 A CA -0.334 51.717 52.037 0.024 0.000 0.768 74 A CB 0.022 18.993 19.000 -0.048 0.000 1.011 74 A HN 0.183 nan 8.150 nan 0.000 0.502 75 N N 0.283 118.982 118.700 -0.003 0.000 2.407 75 N HA 0.347 5.089 4.740 0.004 0.000 0.250 75 N C 0.082 175.512 175.510 -0.133 0.000 1.236 75 N CA 0.958 53.980 53.050 -0.045 0.000 0.879 75 N CB 0.434 38.917 38.487 -0.006 0.000 1.088 75 N HN 0.843 nan 8.380 nan 0.000 0.450 76 A N 1.586 124.331 122.820 -0.126 0.000 2.362 76 A HA 0.392 4.714 4.320 0.004 0.000 0.276 76 A C -0.443 176.948 177.584 -0.322 0.000 1.153 76 A CA -0.507 51.397 52.037 -0.221 0.000 0.813 76 A CB 0.231 19.191 19.000 -0.067 0.000 1.081 76 A HN 0.469 nan 8.150 nan 0.000 0.507 77 V N 5.125 124.705 119.914 -0.556 0.000 2.305 77 V HA 0.351 4.474 4.120 0.004 0.000 0.275 77 V C -0.685 175.085 176.094 -0.541 0.000 1.020 77 V CA -0.263 61.792 62.300 -0.409 0.000 0.811 77 V CB -0.079 31.569 31.823 -0.292 0.000 1.031 77 V HN 1.016 nan 8.190 nan 0.000 0.439 78 H N 1.937 120.970 119.070 -0.062 0.000 2.821 78 H HA 0.646 5.204 4.556 0.003 0.000 0.373 78 H C 1.189 176.491 175.328 -0.043 0.000 1.165 78 H CA -0.393 55.623 56.048 -0.053 0.000 1.154 78 H CB 1.643 31.369 29.762 -0.059 0.000 1.765 78 H HN 0.312 nan 8.280 nan 0.000 0.549 79 R N 1.148 121.709 120.500 0.101 0.000 2.152 79 R HA -0.017 4.325 4.340 0.004 0.000 0.232 79 R C 1.036 177.359 176.300 0.038 0.000 1.117 79 R CA 1.732 57.860 56.100 0.047 0.000 0.981 79 R CB -1.041 29.279 30.300 0.033 0.000 0.870 79 R HN 0.723 nan 8.270 nan 0.000 0.451 80 T N -5.308 109.271 114.554 0.041 0.000 2.910 80 T HA 0.640 4.992 4.350 0.004 0.000 0.287 80 T C 0.932 175.629 174.700 -0.005 0.000 1.050 80 T CA 0.046 62.152 62.100 0.011 0.000 1.011 80 T CB 1.625 70.487 68.868 -0.010 0.000 1.195 80 T HN 1.671 nan 8.240 nan 0.000 0.540 81 G N 1.305 110.087 108.800 -0.030 0.000 2.598 81 G HA2 -0.061 3.901 3.960 0.004 0.000 0.244 81 G HA3 -0.061 3.901 3.960 0.004 0.000 0.244 81 G C -2.709 172.120 174.900 -0.118 0.000 1.302 81 G CA -0.593 44.453 45.100 -0.090 0.000 0.903 81 G HN 0.910 nan 8.290 nan 0.000 0.575 82 P HA 0.431 nan 4.420 nan 0.000 0.266 82 P C 0.901 178.133 177.300 -0.112 0.000 1.195 82 P CA 0.847 63.781 63.100 -0.277 0.000 0.768 82 P CB 0.386 31.784 31.700 -0.503 0.000 0.838 83 G N 3.758 112.513 108.800 -0.075 0.000 2.699 83 G HA2 0.093 4.055 3.960 0.004 0.000 0.246 83 G HA3 0.093 4.055 3.960 0.004 0.000 0.246 83 G C -1.611 173.246 174.900 -0.072 0.000 1.219 83 G CA -0.866 44.195 45.100 -0.065 0.000 0.866 83 G HN 0.321 nan 8.290 nan 0.000 0.572 84 P HA -0.075 nan 4.420 nan 0.000 0.218 84 P C 1.992 179.267 177.300 -0.041 0.000 1.149 84 P CA 1.090 64.155 63.100 -0.057 0.000 0.817 84 P CB 0.146 31.820 31.700 -0.043 0.000 0.785 85 M N -2.466 117.103 119.600 -0.052 0.000 2.558 85 M HA 0.196 4.678 4.480 0.004 0.000 0.255 85 M C 1.479 177.732 176.300 -0.077 0.000 1.113 85 M CA 1.107 56.372 55.300 -0.059 0.000 1.097 85 M CB -1.069 31.489 32.600 -0.071 0.000 1.426 85 M HN 0.104 nan 8.290 nan 0.000 0.488 86 G N 1.008 109.762 108.800 -0.076 0.000 2.134 86 G HA2 -0.151 3.812 3.960 0.004 0.000 0.225 86 G HA3 -0.151 3.812 3.960 0.004 0.000 0.225 86 G C -2.056 172.842 174.900 -0.004 0.000 1.944 86 G CA -0.043 45.049 45.100 -0.012 0.000 1.512 86 G HN 0.221 nan 8.290 nan 0.000 0.493 87 P HA 0.157 nan 4.420 nan 0.000 0.257 87 P C 1.580 178.338 177.300 -0.903 0.000 1.281 87 P CA 1.712 64.528 63.100 -0.473 0.000 0.826 87 P CB 0.313 31.452 31.700 -0.935 0.000 1.237 88 S N 0.186 115.466 115.700 -0.700 0.000 2.474 88 S HA -0.049 4.423 4.470 0.004 0.000 0.235 88 S C 1.830 176.285 174.600 -0.241 0.000 0.997 88 S CA 0.527 58.334 58.200 -0.655 0.000 0.949 88 S CB -0.737 62.282 63.200 -0.302 0.000 0.766 88 S HN 0.172 nan 8.310 nan 0.000 0.517 89 R N -0.115 120.328 120.500 -0.096 0.000 2.334 89 R HA 0.379 4.721 4.340 0.004 0.000 0.216 89 R C 0.039 176.434 176.300 0.159 0.000 0.905 89 R CA -0.063 56.071 56.100 0.057 0.000 1.064 89 R CB -0.030 30.299 30.300 0.048 0.000 1.046 89 R HN 0.436 nan 8.270 nan 0.000 0.508 90 M N 0.998 120.725 119.600 0.212 0.000 2.217 90 M HA 0.165 4.647 4.480 0.004 0.000 0.354 90 M C -0.006 176.537 176.300 0.405 0.000 1.225 90 M CA 0.403 55.893 55.300 0.317 0.000 1.137 90 M CB 1.233 34.030 32.600 0.328 0.000 1.576 90 M HN -0.046 nan 8.290 nan 0.000 0.461 91 M N 4.913 124.660 119.600 0.246 0.000 2.055 91 M HA 0.422 4.904 4.480 0.004 0.000 0.346 91 M C -1.344 175.038 176.300 0.137 0.000 1.074 91 M CA -0.465 54.937 55.300 0.169 0.000 1.009 91 M CB 0.412 33.083 32.600 0.118 0.000 1.423 91 M HN 0.619 nan 8.290 nan 0.000 0.410 92 L N 2.272 123.570 121.223 0.125 0.000 2.453 92 L HA 0.285 4.627 4.340 0.004 0.000 0.261 92 L C 1.441 178.347 176.870 0.061 0.000 1.179 92 L CA -0.333 54.581 54.840 0.123 0.000 0.813 92 L CB 1.051 43.233 42.059 0.206 0.000 1.110 92 L HN 0.791 nan 8.230 nan 0.000 0.466 93 S N -0.712 115.011 115.700 0.038 0.000 2.558 93 S HA 0.125 4.597 4.470 0.004 0.000 0.217 93 S C 0.402 174.999 174.600 -0.005 0.000 0.975 93 S CA -0.031 58.172 58.200 0.003 0.000 0.912 93 S CB 0.009 63.194 63.200 -0.024 0.000 0.776 93 S HN 0.613 nan 8.310 nan 0.000 0.526 94 K N 1.558 121.975 120.400 0.028 0.000 2.443 94 K HA 0.560 4.882 4.320 0.004 0.000 0.251 94 K C -3.136 173.572 176.600 0.179 0.000 0.972 94 K CA -2.512 53.825 56.287 0.083 0.000 0.833 94 K CB 1.946 34.454 32.500 0.014 0.000 1.317 94 K HN 0.007 nan 8.250 nan 0.000 0.441 95 P HA 0.190 nan 4.420 nan 0.000 0.276 95 P C -0.871 176.456 177.300 0.046 0.000 1.244 95 P CA -0.471 62.657 63.100 0.046 0.000 0.801 95 P CB 0.957 32.669 31.700 0.020 0.000 1.006 96 V N 2.869 122.718 119.914 -0.109 0.000 2.588 96 V HA 0.407 4.530 4.120 0.004 0.000 0.304 96 V C 0.326 176.369 176.094 -0.085 0.000 1.042 96 V CA -0.649 61.577 62.300 -0.123 0.000 0.877 96 V CB 1.736 33.397 31.823 -0.270 0.000 0.996 96 V HN 0.366 nan 8.190 nan 0.000 0.425 97 I N 3.532 124.093 120.570 -0.014 0.000 2.339 97 I HA 0.638 4.810 4.170 0.004 0.000 0.290 97 I C 0.569 176.726 176.117 0.067 0.000 0.994 97 I CA -0.551 60.754 61.300 0.009 0.000 1.191 97 I CB 1.728 39.735 38.000 0.012 0.000 1.343 97 I HN 0.699 nan 8.210 nan 0.000 0.458 98 A N 5.415 128.272 122.820 0.063 0.000 2.354 98 A HA 0.689 5.011 4.320 0.004 0.000 0.281 98 A C 0.264 177.868 177.584 0.033 0.000 1.174 98 A CA -0.379 51.721 52.037 0.104 0.000 0.828 98 A CB 0.348 19.332 19.000 -0.027 0.000 1.099 98 A HN 0.824 nan 8.150 nan 0.000 0.516 99 A N 3.329 126.222 122.820 0.121 0.000 2.341 99 A HA 0.554 4.876 4.320 0.004 0.000 0.326 99 A C -0.393 177.224 177.584 0.056 0.000 1.402 99 A CA -0.352 51.731 52.037 0.076 0.000 0.957 99 A CB 0.041 19.109 19.000 0.113 0.000 1.151 99 A HN 0.870 nan 8.150 nan 0.000 0.533 100 V N 3.735 123.576 119.914 -0.122 0.000 2.328 100 V HA 0.435 4.557 4.120 0.004 0.000 0.278 100 V C 0.447 176.451 176.094 -0.150 0.000 1.021 100 V CA -0.175 61.953 62.300 -0.287 0.000 0.838 100 V CB 0.859 32.324 31.823 -0.598 0.000 0.999 100 V HN 0.966 nan 8.190 nan 0.000 0.447 101 S N 3.426 119.105 115.700 -0.035 0.000 2.638 101 S HA 0.901 5.374 4.470 0.004 0.000 0.298 101 S C 0.793 175.347 174.600 -0.078 0.000 1.111 101 S CA 0.055 58.224 58.200 -0.051 0.000 1.027 101 S CB 1.762 64.969 63.200 0.011 0.000 1.064 101 S HN 1.645 nan 8.310 nan 0.000 0.525 102 G N 1.079 109.800 108.800 -0.133 0.000 2.665 102 G HA2 -0.286 3.676 3.960 0.004 0.000 0.326 102 G HA3 -0.286 3.676 3.960 0.004 0.000 0.326 102 G C -0.627 174.060 174.900 -0.355 0.000 1.231 102 G CA 0.819 45.809 45.100 -0.184 0.000 0.992 102 G HN 0.911 nan 8.290 nan 0.000 0.549 103 Y N 1.170 121.407 120.300 -0.105 0.000 2.377 103 Y HA 0.611 5.163 4.550 0.003 0.000 0.339 103 Y C 0.682 176.498 175.900 -0.141 0.000 1.011 103 Y CA -0.031 57.957 58.100 -0.187 0.000 1.093 103 Y CB 2.276 40.644 38.460 -0.153 0.000 1.201 103 Y HN 0.842 nan 8.280 nan 0.000 0.455 104 A N 3.764 126.492 122.820 -0.154 0.000 2.508 104 A HA 0.679 5.001 4.320 0.004 0.000 0.336 104 A C -1.038 176.515 177.584 -0.052 0.000 1.360 104 A CA -0.534 51.494 52.037 -0.016 0.000 0.841 104 A CB -0.436 18.390 19.000 -0.290 0.000 1.136 104 A HN 0.603 nan 8.150 nan 0.000 0.489 105 V N -0.697 119.191 119.914 -0.043 0.000 2.914 105 V HA 0.941 5.063 4.120 0.004 0.000 0.314 105 V C 0.715 176.806 176.094 -0.005 0.000 1.084 105 V CA -0.158 62.033 62.300 -0.182 0.000 0.963 105 V CB 0.479 31.928 31.823 -0.623 0.000 1.025 105 V HN 2.610 nan 8.190 nan 0.000 0.432 106 A N 2.827 125.680 122.820 0.055 0.000 5.295 106 A HA -0.211 4.111 4.320 0.004 0.000 0.313 106 A C 1.865 179.508 177.584 0.099 0.000 1.912 106 A CA 2.331 54.437 52.037 0.115 0.000 0.714 106 A CB -2.184 16.906 19.000 0.150 0.000 1.319 106 A HN 2.696 nan 8.150 nan 0.000 0.375 107 G N -1.166 107.687 108.800 0.089 0.000 2.462 107 G HA2 0.149 4.111 3.960 0.004 0.000 0.220 107 G HA3 0.149 4.111 3.960 0.004 0.000 0.220 107 G C 1.623 176.579 174.900 0.093 0.000 1.121 107 G CA 1.893 47.038 45.100 0.076 0.000 0.758 107 G HN 1.962 nan 8.290 nan 0.000 0.559 108 G N 0.547 109.413 108.800 0.110 0.000 2.430 108 G HA2 -0.019 3.943 3.960 0.004 0.000 0.216 108 G HA3 -0.019 3.943 3.960 0.004 0.000 0.216 108 G C 1.661 176.745 174.900 0.306 0.000 1.146 108 G CA 0.838 46.056 45.100 0.196 0.000 0.793 108 G HN 0.399 nan 8.290 nan 0.000 0.537 109 L N 0.871 122.208 121.223 0.190 0.000 2.017 109 L HA 0.020 4.362 4.340 0.004 0.000 0.208 109 L C 2.543 179.530 176.870 0.195 0.000 1.073 109 L CA 2.109 57.066 54.840 0.194 0.000 0.745 109 L CB -0.764 41.381 42.059 0.143 0.000 0.894 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 E N -0.389 119.906 120.200 0.158 0.000 2.097 110 E HA -0.263 4.089 4.350 0.004 0.000 0.196 110 E C 2.277 178.999 176.600 0.204 0.000 1.000 110 E CA 1.762 58.247 56.400 0.142 0.000 0.804 110 E CB -0.361 29.394 29.700 0.092 0.000 0.740 110 E HN 0.534 nan 8.360 nan 0.000 0.454 111 L N 0.298 121.662 121.223 0.236 0.000 2.141 111 L HA -0.154 4.188 4.340 0.004 0.000 0.209 111 L C 2.531 179.699 176.870 0.496 0.000 1.094 111 L CA 0.818 55.853 54.840 0.326 0.000 0.763 111 L CB -0.396 41.815 42.059 0.253 0.000 0.908 111 L HN 0.161 nan 8.230 nan 0.000 0.437 112 A N 0.009 123.084 122.820 0.426 0.000 1.930 112 A HA -0.107 4.215 4.320 0.004 0.000 0.217 112 A C 2.200 179.882 177.584 0.163 0.000 1.175 112 A CA 1.086 53.255 52.037 0.221 0.000 0.627 112 A CB -0.469 18.542 19.000 0.018 0.000 0.815 112 A HN 0.360 nan 8.150 nan 0.000 0.443 113 L N -2.534 118.791 121.223 0.169 0.000 2.156 113 L HA -0.142 4.201 4.340 0.004 0.000 0.208 113 L C 2.473 179.414 176.870 0.119 0.000 1.095 113 L CA 1.329 56.225 54.840 0.094 0.000 0.770 113 L CB -0.492 41.613 42.059 0.077 0.000 0.914 113 L HN 0.795 nan 8.230 nan 0.000 0.439 114 W N 0.807 122.109 121.300 0.003 0.000 2.467 114 W HA -0.055 4.607 4.660 0.003 0.000 0.275 114 W C 1.315 177.817 176.519 -0.028 0.000 1.239 114 W CA -0.288 57.045 57.345 -0.020 0.000 1.266 114 W CB -0.126 29.316 29.460 -0.030 0.000 1.112 114 W HN -0.017 nan 8.180 nan 0.000 0.576 115 C N 2.772 122.016 119.300 -0.093 0.000 2.689 115 C HA -0.036 4.427 4.460 0.004 0.000 0.409 115 C C 1.898 176.755 174.990 -0.222 0.000 1.293 115 C CA -0.129 58.719 59.018 -0.282 0.000 2.136 115 C CB 0.536 28.261 27.740 -0.024 0.000 2.719 115 C HN 0.375 nan 8.230 nan 0.000 0.644 116 D N 0.230 120.494 120.400 -0.226 0.000 2.162 116 D HA 0.053 4.696 4.640 0.004 0.000 0.203 116 D C 0.205 176.458 176.300 -0.078 0.000 0.967 116 D CA 1.314 55.230 54.000 -0.140 0.000 0.840 116 D CB 0.264 40.991 40.800 -0.121 0.000 0.972 116 D HN 0.436 nan 8.370 nan 0.000 0.482 117 L N -0.185 121.000 121.223 -0.063 0.000 2.371 117 L HA 0.475 4.817 4.340 0.004 0.000 0.262 117 L C -0.453 176.399 176.870 -0.031 0.000 1.006 117 L CA -0.815 54.001 54.840 -0.040 0.000 0.818 117 L CB 2.575 44.619 42.059 -0.026 0.000 1.354 117 L HN -0.387 nan 8.230 nan 0.000 0.415 118 R N 1.090 121.572 120.500 -0.031 0.000 2.388 118 R HA 0.503 4.846 4.340 0.004 0.000 0.314 118 R C -1.345 174.958 176.300 0.005 0.000 0.959 118 R CA -0.512 55.580 56.100 -0.014 0.000 0.851 118 R CB 2.036 32.328 30.300 -0.013 0.000 1.168 118 R HN 0.236 nan 8.270 nan 0.000 0.472 119 V N 3.101 123.018 119.914 0.005 0.000 2.334 119 V HA 0.487 4.610 4.120 0.004 0.000 0.267 119 V C 0.104 176.204 176.094 0.011 0.000 1.040 119 V CA -0.543 61.763 62.300 0.010 0.000 0.866 119 V CB 1.144 32.971 31.823 0.007 0.000 1.019 119 V HN 0.844 nan 8.190 nan 0.000 0.468 120 A N 4.642 127.486 122.820 0.041 0.000 2.324 120 A HA 0.701 5.023 4.320 0.004 0.000 0.330 120 A C 0.001 177.585 177.584 -0.000 0.000 1.165 120 A CA -0.702 51.356 52.037 0.035 0.000 0.813 120 A CB 0.678 19.796 19.000 0.197 0.000 1.197 120 A HN 0.784 nan 8.150 nan 0.000 0.484 121 E N 0.757 120.933 120.200 -0.041 0.000 2.373 121 E HA 0.078 4.430 4.350 0.004 0.000 0.263 121 E C 0.386 176.964 176.600 -0.036 0.000 1.073 121 E CA -0.421 55.957 56.400 -0.037 0.000 0.894 121 E CB 0.731 30.401 29.700 -0.050 0.000 1.008 121 E HN 0.755 nan 8.360 nan 0.000 0.420 122 Q N 1.363 121.149 119.800 -0.024 0.000 2.156 122 Q HA -0.232 4.110 4.340 0.004 0.000 0.211 122 Q C 0.499 176.479 176.000 -0.034 0.000 0.995 122 Q CA 1.899 57.691 55.803 -0.019 0.000 0.877 122 Q CB 0.093 28.822 28.738 -0.015 0.000 0.920 122 Q HN 0.439 nan 8.270 nan 0.000 0.416 123 D N -0.863 119.501 120.400 -0.059 0.000 2.368 123 D HA 0.248 4.891 4.640 0.004 0.000 0.218 123 D C -0.545 175.657 176.300 -0.164 0.000 1.112 123 D CA 0.443 54.391 54.000 -0.086 0.000 0.834 123 D CB 0.022 40.778 40.800 -0.073 0.000 0.953 123 D HN 0.316 nan 8.370 nan 0.000 0.505 124 A N 0.421 123.136 122.820 -0.175 0.000 2.425 124 A HA 0.387 4.709 4.320 0.004 0.000 0.242 124 A C 0.179 177.564 177.584 -0.331 0.000 1.077 124 A CA -0.000 51.852 52.037 -0.309 0.000 0.781 124 A CB 0.735 19.535 19.000 -0.333 0.000 1.020 124 A HN 0.004 nan 8.150 nan 0.000 0.494 125 V N 1.835 121.436 119.914 -0.521 0.000 2.577 125 V HA 0.469 4.591 4.120 0.004 0.000 0.303 125 V C -0.945 174.897 176.094 -0.419 0.000 1.042 125 V CA -0.229 61.852 62.300 -0.366 0.000 0.872 125 V CB 1.171 32.734 31.823 -0.433 0.000 0.998 125 V HN 0.724 nan 8.190 nan 0.000 0.423 126 F N 2.041 121.918 119.950 -0.121 0.000 2.470 126 F HA 0.932 5.461 4.527 0.004 0.000 0.329 126 F C 0.825 176.560 175.800 -0.107 0.000 1.072 126 F CA -0.315 57.614 58.000 -0.119 0.000 0.989 126 F CB 2.332 41.280 39.000 -0.087 0.000 1.193 126 F HN 0.687 nan 8.300 nan 0.000 0.481 127 G N 0.014 108.833 108.800 0.032 0.000 2.442 127 G HA2 0.385 4.347 3.960 0.004 0.000 0.296 127 G HA3 0.385 4.347 3.960 0.004 0.000 0.296 127 G C -1.972 173.003 174.900 0.126 0.000 1.564 127 G CA -0.835 44.320 45.100 0.093 0.000 0.828 127 G HN 0.446 nan 8.290 nan 0.000 0.571 128 V N 2.869 122.939 119.914 0.260 0.000 2.008 128 V HA 0.179 4.301 4.120 0.004 0.000 0.262 128 V C 0.933 177.234 176.094 0.344 0.000 1.580 128 V CA -0.209 62.224 62.300 0.221 0.000 1.515 128 V CB -0.841 31.062 31.823 0.134 0.000 1.474 128 V HN 0.592 nan 8.190 nan 0.000 0.504 129 F N 1.261 121.250 119.950 0.065 0.000 2.502 129 F HA -0.065 4.464 4.527 0.003 0.000 0.298 129 F C 2.412 178.239 175.800 0.044 0.000 1.111 129 F CA 0.475 58.498 58.000 0.037 0.000 1.445 129 F CB -1.027 38.014 39.000 0.069 0.000 1.081 129 F HN 0.588 nan 8.300 nan 0.000 0.558 130 C N -0.816 118.653 119.300 0.281 0.000 2.437 130 C HA -0.033 4.429 4.460 0.004 0.000 0.283 130 C C 2.731 177.798 174.990 0.128 0.000 1.424 130 C CA 0.144 59.311 59.018 0.248 0.000 1.782 130 C CB -1.579 26.281 27.740 0.201 0.000 1.833 130 C HN 0.327 nan 8.230 nan 0.000 0.532 131 R N 2.820 123.354 120.500 0.056 0.000 2.091 131 R HA -0.179 4.164 4.340 0.004 0.000 0.238 131 R C 2.516 178.738 176.300 -0.131 0.000 1.136 131 R CA 2.359 58.447 56.100 -0.019 0.000 0.959 131 R CB -0.743 29.543 30.300 -0.024 0.000 0.856 131 R HN 0.764 nan 8.270 nan 0.000 0.437 132 R N -1.553 118.752 120.500 -0.325 0.000 2.189 132 R HA -0.066 4.276 4.340 0.004 0.000 0.218 132 R C 1.406 177.337 176.300 -0.615 0.000 1.074 132 R CA 1.495 57.238 56.100 -0.596 0.000 0.991 132 R CB -0.560 29.177 30.300 -0.940 0.000 0.883 132 R HN 0.359 nan 8.270 nan 0.000 0.457 133 W N 0.325 121.616 121.300 -0.015 0.000 3.114 133 W HA 0.365 5.027 4.660 0.003 0.000 0.279 133 W C 0.895 177.419 176.519 0.009 0.000 1.277 133 W CA 0.012 57.348 57.345 -0.015 0.000 1.630 133 W CB 0.668 30.107 29.460 -0.034 0.000 1.087 133 W HN 0.358 nan 8.180 nan 0.000 0.637 134 G N 0.880 109.786 108.800 0.178 0.000 2.143 134 G HA2 -0.282 3.680 3.960 0.004 0.000 0.248 134 G HA3 -0.282 3.680 3.960 0.004 0.000 0.248 134 G C -0.199 174.798 174.900 0.161 0.000 0.991 134 G CA 0.052 45.235 45.100 0.137 0.000 0.689 134 G HN 0.041 nan 8.290 nan 0.000 0.522 135 V N 2.684 122.718 119.914 0.200 0.000 2.432 135 V HA 0.511 4.633 4.120 0.004 0.000 0.275 135 V C -0.885 175.298 176.094 0.149 0.000 1.043 135 V CA -1.232 61.190 62.300 0.203 0.000 0.925 135 V CB 1.456 33.426 31.823 0.245 0.000 0.985 135 V HN 0.290 nan 8.190 nan 0.000 0.466 136 P HA 0.314 nan 4.420 nan 0.000 0.279 136 P C -0.683 176.666 177.300 0.081 0.000 1.252 136 P CA -0.633 62.517 63.100 0.084 0.000 0.811 136 P CB 1.043 32.779 31.700 0.060 0.000 1.035 137 L N 2.834 124.096 121.223 0.066 0.000 2.536 137 L HA 0.178 4.520 4.340 0.004 0.000 0.282 137 L C 1.196 178.092 176.870 0.043 0.000 1.147 137 L CA 0.121 54.996 54.840 0.058 0.000 0.936 137 L CB -0.717 41.371 42.059 0.050 0.000 1.279 137 L HN 0.359 nan 8.230 nan 0.000 0.461 138 I N -1.858 118.737 120.570 0.040 0.000 3.569 138 I HA 0.332 4.504 4.170 0.004 0.000 0.334 138 I C -0.497 175.627 176.117 0.013 0.000 1.570 138 I CA -0.198 61.115 61.300 0.022 0.000 1.082 138 I CB 0.337 38.344 38.000 0.012 0.000 1.323 138 I HN 0.338 nan 8.210 nan 0.000 0.489 139 D N 1.563 121.975 120.400 0.019 0.000 2.804 139 D HA 0.401 5.043 4.640 0.004 0.000 0.308 139 D C 1.312 177.626 176.300 0.023 0.000 1.371 139 D CA 0.526 54.529 54.000 0.004 0.000 0.823 139 D CB 1.087 41.880 40.800 -0.010 0.000 1.126 139 D HN 0.514 nan 8.370 nan 0.000 0.467 140 G N 0.115 108.933 108.800 0.031 0.000 2.176 140 G HA2 -0.307 3.655 3.960 0.004 0.000 0.253 140 G HA3 -0.307 3.655 3.960 0.004 0.000 0.253 140 G C 1.354 176.275 174.900 0.035 0.000 0.979 140 G CA 0.092 45.217 45.100 0.041 0.000 0.641 140 G HN 0.498 nan 8.290 nan 0.000 0.530 141 G N 0.349 109.172 108.800 0.037 0.000 2.422 141 G HA2 0.025 3.987 3.960 0.004 0.000 0.218 141 G HA3 0.025 3.987 3.960 0.004 0.000 0.218 141 G C 1.875 176.778 174.900 0.005 0.000 1.146 141 G CA 2.412 47.530 45.100 0.030 0.000 0.769 141 G HN 1.508 nan 8.290 nan 0.000 0.547 142 T N -1.597 112.961 114.554 0.007 0.000 3.055 142 T HA 0.081 4.433 4.350 0.004 0.000 0.265 142 T C 2.163 176.854 174.700 -0.015 0.000 1.111 142 T CA 1.150 63.248 62.100 -0.003 0.000 1.118 142 T CB 0.093 68.968 68.868 0.012 0.000 0.909 142 T HN 0.031 nan 8.240 nan 0.000 0.501 143 V N 1.334 121.236 119.914 -0.019 0.000 2.374 143 V HA 0.115 4.237 4.120 0.004 0.000 0.241 143 V C 2.917 178.947 176.094 -0.106 0.000 1.034 143 V CA 1.110 63.385 62.300 -0.042 0.000 1.037 143 V CB -0.426 31.386 31.823 -0.018 0.000 0.682 143 V HN 0.362 nan 8.190 nan 0.000 0.463 144 R N -0.403 120.044 120.500 -0.088 0.000 2.100 144 R HA 0.033 4.375 4.340 0.004 0.000 0.220 144 R C 2.176 178.383 176.300 -0.155 0.000 1.091 144 R CA 0.786 56.803 56.100 -0.139 0.000 0.986 144 R CB -0.405 29.860 30.300 -0.059 0.000 0.888 144 R HN 0.311 nan 8.270 nan 0.000 0.444 145 L N 1.903 123.065 121.223 -0.102 0.000 2.017 145 L HA -0.040 4.302 4.340 0.004 0.000 0.208 145 L C -1.032 175.762 176.870 -0.126 0.000 1.073 145 L CA 1.882 56.661 54.840 -0.101 0.000 0.745 145 L CB -0.826 41.191 42.059 -0.070 0.000 0.894 145 L HN -0.008 nan 8.230 nan 0.000 0.432 146 P HA -0.127 nan 4.420 nan 0.000 0.218 146 P C 1.359 178.564 177.300 -0.159 0.000 1.149 146 P CA 1.513 64.554 63.100 -0.099 0.000 0.817 146 P CB -0.046 31.649 31.700 -0.007 0.000 0.785 147 R N -1.222 119.082 120.500 -0.328 0.000 2.092 147 R HA -0.022 4.320 4.340 0.004 0.000 0.231 147 R C 1.947 178.011 176.300 -0.393 0.000 1.119 147 R CA 0.906 56.600 56.100 -0.677 0.000 0.970 147 R CB -0.934 28.615 30.300 -1.251 0.000 0.864 147 R HN 0.161 nan 8.270 nan 0.000 0.440 148 L N 0.304 121.381 121.223 -0.244 0.000 2.072 148 L HA -0.027 4.315 4.340 0.004 0.000 0.205 148 L C 1.998 178.827 176.870 -0.068 0.000 1.079 148 L CA 1.594 56.360 54.840 -0.123 0.000 0.752 148 L CB -0.054 41.933 42.059 -0.120 0.000 0.906 148 L HN 0.256 nan 8.230 nan 0.000 0.436 149 I N -4.545 115.979 120.570 -0.077 0.000 4.338 149 I HA 0.612 4.784 4.170 0.004 0.000 0.329 149 I C 0.565 176.667 176.117 -0.025 0.000 1.378 149 I CA -0.057 61.211 61.300 -0.054 0.000 1.170 149 I CB 0.269 38.219 38.000 -0.083 0.000 1.206 149 I HN 0.120 nan 8.210 nan 0.000 0.432 150 G N 1.692 110.485 108.800 -0.011 0.000 2.692 150 G HA2 -0.274 3.688 3.960 0.004 0.000 0.686 150 G HA3 -0.274 3.688 3.960 0.004 0.000 0.686 150 G C 0.005 174.924 174.900 0.032 0.000 1.243 150 G CA 0.244 45.365 45.100 0.035 0.000 0.782 150 G HN 0.567 nan 8.290 nan 0.000 0.625 151 H N 0.800 119.864 119.070 -0.010 0.000 2.387 151 H HA -0.013 4.546 4.556 0.004 0.000 0.299 151 H C 2.852 178.175 175.328 -0.009 0.000 1.090 151 H CA 3.140 59.181 56.048 -0.012 0.000 1.332 151 H CB 0.131 29.893 29.762 0.000 0.000 1.386 151 H HN 0.685 nan 8.280 nan 0.000 0.516 152 S N -0.250 115.484 115.700 0.056 0.000 2.348 152 S HA -0.144 4.328 4.470 0.004 0.000 0.221 152 S C 2.163 176.734 174.600 -0.047 0.000 1.033 152 S CA 1.475 59.687 58.200 0.019 0.000 1.010 152 S CB -0.081 63.148 63.200 0.048 0.000 0.891 152 S HN 0.503 nan 8.310 nan 0.000 0.442 153 R N 0.558 121.032 120.500 -0.044 0.000 2.115 153 R HA 0.169 4.511 4.340 0.004 0.000 0.226 153 R C 2.605 178.856 176.300 -0.081 0.000 1.100 153 R CA 0.976 57.045 56.100 -0.052 0.000 0.980 153 R CB -0.462 29.813 30.300 -0.042 0.000 0.875 153 R HN 0.478 nan 8.270 nan 0.000 0.445 154 A N 1.062 123.810 122.820 -0.119 0.000 1.877 154 A HA -0.210 4.112 4.320 0.004 0.000 0.216 154 A C 2.090 179.574 177.584 -0.166 0.000 1.186 154 A CA 1.418 53.369 52.037 -0.145 0.000 0.620 154 A CB -0.357 18.538 19.000 -0.176 0.000 0.822 154 A HN 0.183 nan 8.150 nan 0.000 0.443 155 M N 0.226 119.675 119.600 -0.251 0.000 2.159 155 M HA -0.106 4.376 4.480 0.004 0.000 0.263 155 M C 1.570 177.813 176.300 -0.094 0.000 1.063 155 M CA 2.107 57.282 55.300 -0.209 0.000 1.110 155 M CB -0.651 31.800 32.600 -0.248 0.000 1.374 155 M HN 0.497 nan 8.290 nan 0.000 0.411 156 D N -0.231 120.126 120.400 -0.071 0.000 2.106 156 D HA -0.220 4.422 4.640 0.004 0.000 0.191 156 D C 1.891 178.179 176.300 -0.020 0.000 0.997 156 D CA 2.022 56.002 54.000 -0.034 0.000 0.834 156 D CB -0.220 40.564 40.800 -0.026 0.000 0.956 156 D HN 0.456 nan 8.370 nan 0.000 0.448 157 M N -0.398 119.189 119.600 -0.021 0.000 2.117 157 M HA -0.117 4.365 4.480 0.004 0.000 0.262 157 M C 2.493 178.803 176.300 0.017 0.000 1.065 157 M CA 1.105 56.411 55.300 0.010 0.000 1.114 157 M CB -0.191 32.413 32.600 0.006 0.000 1.361 157 M HN 0.101 nan 8.290 nan 0.000 0.408 158 I N 0.009 120.572 120.570 -0.012 0.000 2.233 158 I HA -0.263 3.909 4.170 0.004 0.000 0.243 158 I C 2.262 178.378 176.117 -0.002 0.000 1.093 158 I CA 1.058 62.356 61.300 -0.004 0.000 1.380 158 I CB -0.298 37.685 38.000 -0.029 0.000 1.067 158 I HN 0.252 nan 8.210 nan 0.000 0.413 159 L N 0.288 121.502 121.223 -0.015 0.000 1.994 159 L HA -0.206 4.136 4.340 0.004 0.000 0.208 159 L C 2.818 179.680 176.870 -0.014 0.000 1.071 159 L CA 2.182 57.014 54.840 -0.013 0.000 0.745 159 L CB -1.054 40.996 42.059 -0.015 0.000 0.892 159 L HN 0.421 nan 8.230 nan 0.000 0.431 160 T N -3.677 110.870 114.554 -0.010 0.000 3.014 160 T HA 0.078 4.430 4.350 0.004 0.000 0.263 160 T C 1.585 176.273 174.700 -0.021 0.000 1.078 160 T CA 0.612 62.701 62.100 -0.018 0.000 1.135 160 T CB -0.043 68.819 68.868 -0.010 0.000 0.895 160 T HN 0.496 nan 8.240 nan 0.000 0.480 161 G N 2.894 111.704 108.800 0.016 0.000 2.166 161 G HA2 -0.355 3.607 3.960 0.004 0.000 0.260 161 G HA3 -0.355 3.607 3.960 0.004 0.000 0.260 161 G C 0.202 175.165 174.900 0.105 0.000 0.986 161 G CA 0.320 45.457 45.100 0.061 0.000 0.683 161 G HN 1.093 nan 8.290 nan 0.000 0.527 162 R N -0.144 120.407 120.500 0.084 0.000 2.694 162 R HA 0.611 4.954 4.340 0.004 0.000 0.268 162 R C 0.604 177.070 176.300 0.276 0.000 1.061 162 R CA 0.016 56.177 56.100 0.102 0.000 1.133 162 R CB 0.587 30.921 30.300 0.057 0.000 1.020 162 R HN 0.907 nan 8.270 nan 0.000 0.475 163 A N 2.708 125.725 122.820 0.327 0.000 2.477 163 A HA 0.317 4.639 4.320 0.004 0.000 0.246 163 A C -0.217 177.507 177.584 0.232 0.000 1.078 163 A CA -0.557 51.740 52.037 0.433 0.000 0.770 163 A CB 0.614 19.873 19.000 0.431 0.000 1.011 163 A HN 0.509 nan 8.150 nan 0.000 0.494 164 V N 4.727 124.768 119.914 0.212 0.000 2.378 164 V HA 0.215 4.337 4.120 0.004 0.000 0.288 164 V C 0.222 176.418 176.094 0.170 0.000 1.016 164 V CA -0.419 61.973 62.300 0.152 0.000 0.840 164 V CB 1.021 32.911 31.823 0.111 0.000 0.994 164 V HN 1.054 nan 8.190 nan 0.000 0.431 165 Q N 2.233 122.099 119.800 0.111 0.000 2.317 165 Q HA 0.497 4.839 4.340 0.004 0.000 0.229 165 Q C 1.453 177.518 176.000 0.108 0.000 0.984 165 Q CA 0.059 55.913 55.803 0.085 0.000 0.911 165 Q CB 1.397 30.162 28.738 0.045 0.000 1.217 165 Q HN 0.835 nan 8.270 nan 0.000 0.501 166 A N 1.629 124.506 122.820 0.095 0.000 1.940 166 A HA -0.260 4.062 4.320 0.004 0.000 0.219 166 A C 1.541 179.160 177.584 0.059 0.000 1.176 166 A CA 2.195 54.305 52.037 0.122 0.000 0.631 166 A CB -0.623 18.420 19.000 0.071 0.000 0.814 166 A HN 0.942 nan 8.150 nan 0.000 0.446 167 D N -0.192 120.227 120.400 0.033 0.000 2.097 167 D HA -0.235 4.407 4.640 0.004 0.000 0.195 167 D C 1.749 178.052 176.300 0.005 0.000 0.989 167 D CA 1.591 55.599 54.000 0.014 0.000 0.827 167 D CB -0.876 39.930 40.800 0.010 0.000 0.966 167 D HN 0.641 nan 8.370 nan 0.000 0.456 168 E N 0.604 120.810 120.200 0.010 0.000 2.110 168 E HA -0.140 4.212 4.350 0.004 0.000 0.193 168 E C 2.118 178.699 176.600 -0.033 0.000 0.988 168 E CA 1.048 57.446 56.400 -0.004 0.000 0.804 168 E CB -0.155 29.550 29.700 0.009 0.000 0.745 168 E HN 0.327 nan 8.360 nan 0.000 0.458 169 A N 1.120 123.918 122.820 -0.037 0.000 1.902 169 A HA -0.187 4.135 4.320 0.004 0.000 0.217 169 A C 2.140 179.642 177.584 -0.137 0.000 1.181 169 A CA 1.331 53.280 52.037 -0.146 0.000 0.623 169 A CB -0.691 18.180 19.000 -0.215 0.000 0.818 169 A HN 0.375 nan 8.150 nan 0.000 0.443 170 L N -0.264 120.919 121.223 -0.067 0.000 2.046 170 L HA -0.079 4.264 4.340 0.004 0.000 0.208 170 L C 2.668 179.509 176.870 -0.048 0.000 1.077 170 L CA 2.188 56.996 54.840 -0.053 0.000 0.747 170 L CB -0.632 41.414 42.059 -0.022 0.000 0.896 170 L HN 0.341 nan 8.230 nan 0.000 0.432 171 A N -0.199 122.599 122.820 -0.037 0.000 2.019 171 A HA -0.119 4.203 4.320 0.004 0.000 0.219 171 A C 2.102 179.664 177.584 -0.037 0.000 1.164 171 A CA 1.743 53.763 52.037 -0.029 0.000 0.644 171 A CB -0.966 18.023 19.000 -0.019 0.000 0.805 171 A HN 0.677 nan 8.150 nan 0.000 0.449 172 I N -5.502 115.035 120.570 -0.056 0.000 3.956 172 I HA 0.485 4.657 4.170 0.004 0.000 0.333 172 I C 1.091 177.164 176.117 -0.073 0.000 1.302 172 I CA 0.716 61.981 61.300 -0.059 0.000 1.122 172 I CB 0.131 38.093 38.000 -0.063 0.000 1.013 172 I HN 0.342 nan 8.210 nan 0.000 0.405 173 G N 2.034 110.783 108.800 -0.084 0.000 2.157 173 G HA2 -0.298 3.664 3.960 0.004 0.000 0.239 173 G HA3 -0.298 3.664 3.960 0.004 0.000 0.239 173 G C 0.525 175.345 174.900 -0.134 0.000 0.982 173 G CA 0.428 45.478 45.100 -0.083 0.000 0.650 173 G HN 0.419 nan 8.290 nan 0.000 0.527 174 L N 0.935 122.035 121.223 -0.206 0.000 2.068 174 L HA 0.733 5.075 4.340 0.004 0.000 0.204 174 L C 1.813 178.438 176.870 -0.409 0.000 1.076 174 L CA 2.370 57.007 54.840 -0.340 0.000 0.753 174 L CB -0.579 41.197 42.059 -0.473 0.000 0.910 174 L HN 0.903 nan 8.230 nan 0.000 0.439 175 A N -0.459 122.151 122.820 -0.349 0.000 2.309 175 A HA 0.374 4.696 4.320 0.004 0.000 0.298 175 A C 0.532 178.056 177.584 -0.100 0.000 1.165 175 A CA -0.179 51.743 52.037 -0.191 0.000 0.821 175 A CB 0.167 19.124 19.000 -0.072 0.000 1.102 175 A HN 0.512 nan 8.150 nan 0.000 0.500 176 N N 0.439 119.102 118.700 -0.061 0.000 2.395 176 N HA 0.052 4.794 4.740 0.004 0.000 0.175 176 N C 0.154 175.651 175.510 -0.022 0.000 1.029 176 N CA 0.689 53.716 53.050 -0.039 0.000 0.897 176 N CB 0.205 38.673 38.487 -0.032 0.000 0.991 176 N HN 0.498 nan 8.380 nan 0.000 0.441 177 R N 0.286 120.779 120.500 -0.011 0.000 2.725 177 R HA 0.487 4.829 4.340 0.004 0.000 0.277 177 R C -1.478 174.826 176.300 0.007 0.000 0.987 177 R CA -0.678 55.420 56.100 -0.003 0.000 0.901 177 R CB 1.962 32.263 30.300 0.000 0.000 1.207 177 R HN -0.221 nan 8.270 nan 0.000 0.463 178 V N 2.597 122.515 119.914 0.007 0.000 2.444 178 V HA 0.476 4.599 4.120 0.004 0.000 0.294 178 V C 0.132 176.229 176.094 0.005 0.000 1.022 178 V CA -0.759 61.547 62.300 0.011 0.000 0.850 178 V CB 1.801 33.632 31.823 0.013 0.000 0.992 178 V HN 0.611 nan 8.190 nan 0.000 0.426 179 V N 3.615 123.530 119.914 0.003 0.000 3.113 179 V HA 0.806 4.928 4.120 0.004 0.000 0.316 179 V C -2.798 173.294 176.094 -0.004 0.000 1.125 179 V CA -2.909 59.391 62.300 -0.000 0.000 1.026 179 V CB 1.974 33.798 31.823 0.001 0.000 1.080 179 V HN 0.629 nan 8.190 nan 0.000 0.444 180 P HA 0.206 nan 4.420 nan 0.000 0.272 180 P C -0.658 176.636 177.300 -0.010 0.000 1.240 180 P CA -0.235 62.861 63.100 -0.006 0.000 0.791 180 P CB 0.176 31.874 31.700 -0.004 0.000 0.978 181 N N 0.822 119.514 118.700 -0.013 0.000 2.353 181 N HA 0.120 4.862 4.740 0.004 0.000 0.248 181 N C 1.605 177.109 175.510 -0.009 0.000 1.240 181 N CA 1.710 54.751 53.050 -0.016 0.000 0.862 181 N CB -0.436 38.041 38.487 -0.017 0.000 1.086 181 N HN 0.780 nan 8.380 nan 0.000 0.453 182 G N 0.988 109.784 108.800 -0.007 0.000 2.205 182 G HA2 -0.276 3.686 3.960 0.004 0.000 0.261 182 G HA3 -0.276 3.686 3.960 0.004 0.000 0.261 182 G C 0.670 175.571 174.900 0.002 0.000 0.980 182 G CA 0.058 45.158 45.100 -0.001 0.000 0.632 182 G HN 0.544 nan 8.290 nan 0.000 0.533 183 Q N -0.648 119.152 119.800 0.000 0.000 2.281 183 Q HA 0.513 4.855 4.340 0.004 0.000 0.215 183 Q C 2.591 178.595 176.000 0.007 0.000 0.867 183 Q CA 0.952 56.757 55.803 0.003 0.000 0.940 183 Q CB 0.393 29.132 28.738 0.002 0.000 1.111 183 Q HN 0.753 nan 8.270 nan 0.000 0.513 184 A N 1.542 124.366 122.820 0.006 0.000 1.883 184 A HA -0.224 4.098 4.320 0.004 0.000 0.217 184 A C 2.196 179.794 177.584 0.022 0.000 1.186 184 A CA 1.711 53.754 52.037 0.010 0.000 0.624 184 A CB -0.427 18.576 19.000 0.004 0.000 0.822 184 A HN 0.249 nan 8.150 nan 0.000 0.444 185 R N -0.503 120.015 120.500 0.029 0.000 2.070 185 R HA -0.193 4.149 4.340 0.004 0.000 0.233 185 R C 2.463 178.776 176.300 0.022 0.000 1.137 185 R CA 1.959 58.079 56.100 0.033 0.000 0.945 185 R CB -0.371 29.948 30.300 0.032 0.000 0.845 185 R HN 0.715 nan 8.270 nan 0.000 0.430 186 Q N -0.407 119.402 119.800 0.016 0.000 2.096 186 Q HA -0.167 4.176 4.340 0.004 0.000 0.204 186 Q C 2.157 178.164 176.000 0.012 0.000 0.982 186 Q CA 1.723 57.533 55.803 0.012 0.000 0.850 186 Q CB -0.175 28.569 28.738 0.009 0.000 0.901 186 Q HN 0.447 nan 8.270 nan 0.000 0.422 187 A N 1.172 123.999 122.820 0.012 0.000 1.902 187 A HA -0.125 4.197 4.320 0.004 0.000 0.217 187 A C 2.314 179.906 177.584 0.013 0.000 1.181 187 A CA 1.654 53.697 52.037 0.010 0.000 0.623 187 A CB -0.777 18.228 19.000 0.008 0.000 0.818 187 A HN 0.404 nan 8.150 nan 0.000 0.443 188 A N -0.450 122.380 122.820 0.017 0.000 1.930 188 A HA -0.134 4.188 4.320 0.004 0.000 0.217 188 A C 1.929 179.524 177.584 0.018 0.000 1.175 188 A CA 1.599 53.648 52.037 0.020 0.000 0.627 188 A CB -0.443 18.576 19.000 0.032 0.000 0.815 188 A HN 0.633 nan 8.150 nan 0.000 0.443 189 E N -0.725 119.486 120.200 0.018 0.000 2.107 189 E HA -0.173 4.180 4.350 0.004 0.000 0.191 189 E C 2.048 178.656 176.600 0.015 0.000 0.982 189 E CA 1.004 57.413 56.400 0.015 0.000 0.809 189 E CB -0.081 29.627 29.700 0.013 0.000 0.756 189 E HN 0.816 nan 8.360 nan 0.000 0.459 190 E N 0.875 121.082 120.200 0.013 0.000 2.051 190 E HA -0.219 4.133 4.350 0.004 0.000 0.192 190 E C 2.194 178.801 176.600 0.012 0.000 0.991 190 E CA 0.768 57.175 56.400 0.012 0.000 0.799 190 E CB -0.009 29.697 29.700 0.009 0.000 0.748 190 E HN 0.121 nan 8.360 nan 0.000 0.449 191 L N 1.006 122.237 121.223 0.012 0.000 2.042 191 L HA -0.110 4.232 4.340 0.004 0.000 0.210 191 L C 2.279 179.158 176.870 0.016 0.000 1.076 191 L CA 2.244 57.091 54.840 0.011 0.000 0.749 191 L CB -0.701 41.363 42.059 0.009 0.000 0.893 191 L HN 0.204 nan 8.230 nan 0.000 0.432 192 A N -0.501 122.330 122.820 0.019 0.000 1.933 192 A HA -0.079 4.243 4.320 0.004 0.000 0.218 192 A C 2.441 180.044 177.584 0.031 0.000 1.175 192 A CA 1.708 53.761 52.037 0.026 0.000 0.628 192 A CB -1.114 17.901 19.000 0.025 0.000 0.814 192 A HN 0.586 nan 8.150 nan 0.000 0.444 193 A N -0.810 122.025 122.820 0.025 0.000 1.969 193 A HA -0.157 4.165 4.320 0.004 0.000 0.218 193 A C 2.095 179.692 177.584 0.021 0.000 1.169 193 A CA 1.533 53.585 52.037 0.024 0.000 0.635 193 A CB -0.462 18.549 19.000 0.019 0.000 0.810 193 A HN 0.655 nan 8.150 nan 0.000 0.445 194 Q N -0.345 119.466 119.800 0.017 0.000 2.046 194 Q HA -0.060 4.282 4.340 0.004 0.000 0.200 194 Q C 2.022 178.031 176.000 0.015 0.000 0.975 194 Q CA 1.422 57.234 55.803 0.014 0.000 0.836 194 Q CB -0.318 28.426 28.738 0.011 0.000 0.896 194 Q HN 0.669 nan 8.270 nan 0.000 0.428 195 L N 0.069 121.303 121.223 0.019 0.000 2.083 195 L HA -0.144 4.198 4.340 0.004 0.000 0.209 195 L C 2.416 179.302 176.870 0.026 0.000 1.083 195 L CA 0.839 55.691 54.840 0.021 0.000 0.752 195 L CB -0.553 41.521 42.059 0.025 0.000 0.899 195 L HN 0.213 nan 8.230 nan 0.000 0.433 196 A N -0.066 122.773 122.820 0.033 0.000 2.067 196 A HA -0.011 4.311 4.320 0.004 0.000 0.219 196 A C 2.341 179.939 177.584 0.023 0.000 1.158 196 A CA 1.394 53.453 52.037 0.036 0.000 0.661 196 A CB -0.421 18.606 19.000 0.046 0.000 0.801 196 A HN 0.385 nan 8.150 nan 0.000 0.452 197 A N -0.942 121.889 122.820 0.018 0.000 2.218 197 A HA 0.471 4.793 4.320 0.004 0.000 0.209 197 A C 0.879 178.468 177.584 0.008 0.000 1.168 197 A CA -0.118 51.926 52.037 0.012 0.000 0.804 197 A CB -0.243 18.763 19.000 0.010 0.000 0.834 197 A HN 0.425 nan 8.150 nan 0.000 0.482 198 L N 0.121 121.349 121.223 0.009 0.000 2.439 198 L HA 0.299 4.641 4.340 0.004 0.000 0.259 198 L C -2.240 174.631 176.870 0.002 0.000 1.129 198 L CA -2.283 52.559 54.840 0.004 0.000 0.803 198 L CB 0.364 42.426 42.059 0.005 0.000 1.161 198 L HN -0.027 nan 8.230 nan 0.000 0.462 199 P HA -0.016 nan 4.420 nan 0.000 0.261 199 P C -0.224 177.072 177.300 -0.006 0.000 1.203 199 P CA 0.002 63.098 63.100 -0.006 0.000 0.767 199 P CB 0.503 32.197 31.700 -0.010 0.000 0.785 200 Q N 2.481 122.277 119.800 -0.007 0.000 2.049 200 Q HA -0.180 4.162 4.340 0.004 0.000 0.198 200 Q C 1.818 177.810 176.000 -0.012 0.000 0.971 200 Q CA 1.619 57.419 55.803 -0.006 0.000 0.833 200 Q CB -0.453 28.281 28.738 -0.007 0.000 0.896 200 Q HN 0.457 nan 8.270 nan 0.000 0.434 201 Q N 0.263 120.052 119.800 -0.017 0.000 2.119 201 Q HA -0.103 4.240 4.340 0.004 0.000 0.201 201 Q C 2.164 178.150 176.000 -0.024 0.000 0.972 201 Q CA 1.358 57.148 55.803 -0.022 0.000 0.847 201 Q CB -0.730 27.992 28.738 -0.026 0.000 0.903 201 Q HN 0.422 nan 8.270 nan 0.000 0.433 202 C N -0.564 118.722 119.300 -0.023 0.000 2.432 202 C HA -0.065 4.397 4.460 0.004 0.000 0.277 202 C C 2.586 177.564 174.990 -0.019 0.000 1.249 202 C CA 0.987 59.989 59.018 -0.026 0.000 1.725 202 C CB -1.307 26.418 27.740 -0.025 0.000 2.028 202 C HN 0.742 nan 8.230 nan 0.000 0.477 203 L N 0.733 121.948 121.223 -0.012 0.000 2.012 203 L HA -0.172 4.171 4.340 0.004 0.000 0.210 203 L C 2.898 179.765 176.870 -0.005 0.000 1.073 203 L CA 1.882 56.718 54.840 -0.006 0.000 0.748 203 L CB -0.599 41.460 42.059 0.000 0.000 0.891 203 L HN 0.332 nan 8.230 nan 0.000 0.431 204 R N -0.973 119.523 120.500 -0.007 0.000 2.075 204 R HA -0.147 4.195 4.340 0.004 0.000 0.232 204 R C 2.588 178.883 176.300 -0.008 0.000 1.126 204 R CA 1.489 57.586 56.100 -0.006 0.000 0.963 204 R CB -0.423 29.870 30.300 -0.011 0.000 0.858 204 R HN 0.390 nan 8.270 nan 0.000 0.435 205 S N 0.424 116.115 115.700 -0.015 0.000 2.371 205 S HA -0.119 4.353 4.470 0.004 0.000 0.224 205 S C 1.268 175.858 174.600 -0.016 0.000 1.029 205 S CA 1.257 59.446 58.200 -0.018 0.000 0.978 205 S CB -0.123 63.059 63.200 -0.030 0.000 0.833 205 S HN 0.212 nan 8.310 nan 0.000 0.466 206 D N 1.112 121.502 120.400 -0.017 0.000 2.117 206 D HA -0.107 4.536 4.640 0.004 0.000 0.197 206 D C 2.108 178.404 176.300 -0.006 0.000 0.987 206 D CA 0.910 54.902 54.000 -0.014 0.000 0.829 206 D CB -0.404 40.388 40.800 -0.014 0.000 0.961 206 D HN 0.437 nan 8.370 nan 0.000 0.460 207 R N 0.564 121.063 120.500 -0.002 0.000 2.080 207 R HA -0.103 4.239 4.340 0.004 0.000 0.236 207 R C 2.438 178.746 176.300 0.014 0.000 1.137 207 R CA 1.019 57.122 56.100 0.005 0.000 0.943 207 R CB -0.478 29.823 30.300 0.002 0.000 0.846 207 R HN 0.161 nan 8.270 nan 0.000 0.431 208 L N 0.388 121.617 121.223 0.011 0.000 2.083 208 L HA -0.142 4.200 4.340 0.004 0.000 0.209 208 L C 2.762 179.646 176.870 0.024 0.000 1.083 208 L CA 1.434 56.287 54.840 0.021 0.000 0.752 208 L CB -0.402 41.667 42.059 0.016 0.000 0.899 208 L HN 0.320 nan 8.230 nan 0.000 0.433 209 S N -0.297 115.408 115.700 0.009 0.000 2.368 209 S HA -0.192 4.280 4.470 0.004 0.000 0.225 209 S C 2.148 176.739 174.600 -0.014 0.000 1.030 209 S CA 1.240 59.440 58.200 -0.001 0.000 0.999 209 S CB -0.100 63.095 63.200 -0.009 0.000 0.844 209 S HN 0.441 nan 8.310 nan 0.000 0.459 210 A N 1.028 123.842 122.820 -0.009 0.000 1.933 210 A HA 0.051 4.373 4.320 0.004 0.000 0.218 210 A C 2.192 179.811 177.584 0.058 0.000 1.175 210 A CA 1.374 53.399 52.037 -0.019 0.000 0.628 210 A CB -0.667 18.340 19.000 0.012 0.000 0.814 210 A HN 0.574 nan 8.150 nan 0.000 0.444 211 L N -1.073 120.223 121.223 0.121 0.000 2.044 211 L HA -0.195 4.147 4.340 0.004 0.000 0.205 211 L C 2.834 179.840 176.870 0.227 0.000 1.075 211 L CA 1.485 56.462 54.840 0.227 0.000 0.747 211 L CB -0.449 41.688 42.059 0.130 0.000 0.903 211 L HN 0.437 nan 8.230 nan 0.000 0.435 212 Q N -0.337 119.529 119.800 0.111 0.000 2.297 212 Q HA -0.224 4.118 4.340 0.004 0.000 0.204 212 Q C 2.077 178.117 176.000 0.068 0.000 0.962 212 Q CA 1.121 56.981 55.803 0.095 0.000 0.879 212 Q CB -0.043 28.731 28.738 0.060 0.000 0.947 212 Q HN 0.561 nan 8.270 nan 0.000 0.462 213 Q N -0.260 119.531 119.800 -0.015 0.000 2.291 213 Q HA -0.176 4.167 4.340 0.004 0.000 0.206 213 Q C 1.060 176.998 176.000 -0.104 0.000 0.976 213 Q CA 1.269 57.010 55.803 -0.104 0.000 0.875 213 Q CB -0.894 27.714 28.738 -0.217 0.000 0.927 213 Q HN 0.418 nan 8.270 nan 0.000 0.450 214 W N 1.001 122.311 121.300 0.016 0.000 2.387 214 W HA 0.038 4.699 4.660 0.002 0.000 0.272 214 W C 1.764 178.295 176.519 0.020 0.000 1.224 214 W CA 0.957 58.313 57.345 0.018 0.000 1.210 214 W CB -0.122 29.350 29.460 0.020 0.000 1.125 214 W HN 0.385 nan 8.180 nan 0.000 0.572 215 G N -0.584 108.344 108.800 0.214 0.000 3.434 215 G HA2 0.378 4.340 3.960 0.004 0.000 0.258 215 G HA3 0.378 4.340 3.960 0.004 0.000 0.258 215 G C -0.252 174.695 174.900 0.079 0.000 1.128 215 G CA -0.305 44.876 45.100 0.135 0.000 0.792 215 G HN -0.013 nan 8.290 nan 0.000 0.539 216 L N 0.541 121.795 121.223 0.052 0.000 2.371 216 L HA 0.478 4.821 4.340 0.004 0.000 0.262 216 L C -2.259 174.614 176.870 0.004 0.000 1.006 216 L CA -2.399 52.454 54.840 0.022 0.000 0.818 216 L CB 2.714 44.776 42.059 0.006 0.000 1.354 216 L HN -0.154 nan 8.230 nan 0.000 0.415 217 P HA 0.026 nan 4.420 nan 0.000 0.272 217 P C 0.272 177.558 177.300 -0.025 0.000 1.223 217 P CA -0.166 62.929 63.100 -0.009 0.000 0.784 217 P CB 1.086 32.784 31.700 -0.004 0.000 0.923 218 E N 1.552 121.732 120.200 -0.034 0.000 2.086 218 E HA -0.260 4.092 4.350 0.004 0.000 0.200 218 E C 1.761 178.341 176.600 -0.034 0.000 1.012 218 E CA 2.458 58.832 56.400 -0.044 0.000 0.812 218 E CB -0.222 29.452 29.700 -0.043 0.000 0.743 218 E HN 0.551 nan 8.360 nan 0.000 0.453 219 S N 0.412 116.096 115.700 -0.027 0.000 2.356 219 S HA -0.122 4.350 4.470 0.004 0.000 0.223 219 S C 2.249 176.837 174.600 -0.019 0.000 1.032 219 S CA 1.125 59.310 58.200 -0.026 0.000 1.005 219 S CB -0.475 62.710 63.200 -0.025 0.000 0.867 219 S HN 0.421 nan 8.310 nan 0.000 0.449 220 A N 2.150 124.962 122.820 -0.013 0.000 1.933 220 A HA 0.316 4.638 4.320 0.004 0.000 0.218 220 A C 2.522 180.105 177.584 -0.001 0.000 1.175 220 A CA 1.726 53.761 52.037 -0.003 0.000 0.628 220 A CB -1.428 17.573 19.000 0.002 0.000 0.814 220 A HN 0.852 nan 8.150 nan 0.000 0.444 221 A N -0.152 122.659 122.820 -0.014 0.000 1.902 221 A HA -0.026 4.296 4.320 0.004 0.000 0.217 221 A C 2.153 179.731 177.584 -0.010 0.000 1.181 221 A CA 1.429 53.452 52.037 -0.023 0.000 0.623 221 A CB -0.604 18.360 19.000 -0.060 0.000 0.818 221 A HN 0.468 nan 8.150 nan 0.000 0.443 222 L N -0.683 120.534 121.223 -0.010 0.000 2.042 222 L HA -0.238 4.105 4.340 0.004 0.000 0.210 222 L C 2.403 179.304 176.870 0.050 0.000 1.076 222 L CA 1.902 56.748 54.840 0.011 0.000 0.749 222 L CB -0.642 41.411 42.059 -0.011 0.000 0.893 222 L HN 0.457 nan 8.230 nan 0.000 0.432 223 D N 0.055 120.473 120.400 0.030 0.000 2.104 223 D HA -0.237 4.405 4.640 0.004 0.000 0.194 223 D C 2.073 178.434 176.300 0.102 0.000 0.994 223 D CA 1.073 55.106 54.000 0.055 0.000 0.830 223 D CB 0.051 40.864 40.800 0.021 0.000 0.959 223 D HN 0.095 nan 8.370 nan 0.000 0.452 224 L N 0.796 122.057 121.223 0.063 0.000 2.093 224 L HA -0.068 4.275 4.340 0.004 0.000 0.208 224 L C 2.064 178.969 176.870 0.058 0.000 1.085 224 L CA 1.749 56.623 54.840 0.055 0.000 0.755 224 L CB -0.616 41.462 42.059 0.031 0.000 0.904 224 L HN 0.126 nan 8.230 nan 0.000 0.435 225 E N -1.145 119.091 120.200 0.059 0.000 2.077 225 E HA -0.308 4.044 4.350 0.004 0.000 0.193 225 E C 2.172 178.813 176.600 0.069 0.000 0.989 225 E CA 1.412 57.840 56.400 0.047 0.000 0.800 225 E CB -0.351 29.373 29.700 0.039 0.000 0.746 225 E HN 0.517 nan 8.360 nan 0.000 0.452 226 F N 1.225 121.164 119.950 -0.017 0.000 2.202 226 F HA -0.139 4.390 4.527 0.004 0.000 0.301 226 F C 2.090 177.884 175.800 -0.010 0.000 1.082 226 F CA 1.347 59.339 58.000 -0.014 0.000 1.313 226 F CB -0.388 38.604 39.000 -0.013 0.000 1.024 226 F HN 0.085 nan 8.300 nan 0.000 0.495 227 A N -0.787 122.047 122.820 0.024 0.000 2.084 227 A HA -0.217 4.105 4.320 0.004 0.000 0.221 227 A C 2.367 179.875 177.584 -0.128 0.000 1.161 227 A CA 1.891 53.901 52.037 -0.044 0.000 0.653 227 A CB -1.184 17.827 19.000 0.018 0.000 0.802 227 A HN 0.423 nan 8.150 nan 0.000 0.457 228 S N -0.628 114.992 115.700 -0.133 0.000 2.374 228 S HA -0.198 4.275 4.470 0.004 0.000 0.227 228 S C 1.789 176.285 174.600 -0.172 0.000 1.037 228 S CA 1.559 59.685 58.200 -0.123 0.000 1.024 228 S CB -0.397 62.745 63.200 -0.097 0.000 0.861 228 S HN 0.582 nan 8.310 nan 0.000 0.456 229 I N 1.502 121.891 120.570 -0.301 0.000 2.361 229 I HA -0.121 4.051 4.170 0.004 0.000 0.251 229 I C 2.078 178.067 176.117 -0.213 0.000 1.133 229 I CA 1.122 62.243 61.300 -0.298 0.000 1.413 229 I CB -0.454 37.271 38.000 -0.458 0.000 1.073 229 I HN 0.100 nan 8.210 nan 0.000 0.424 230 S N 0.405 115.983 115.700 -0.203 0.000 2.371 230 S HA -0.076 4.396 4.470 0.004 0.000 0.224 230 S C 2.001 176.556 174.600 -0.076 0.000 1.029 230 S CA 0.874 59.007 58.200 -0.110 0.000 0.978 230 S CB -0.246 62.911 63.200 -0.072 0.000 0.833 230 S HN 0.456 nan 8.310 nan 0.000 0.466 231 R N 0.718 121.173 120.500 -0.075 0.000 2.073 231 R HA -0.040 4.302 4.340 0.004 0.000 0.234 231 R C 2.201 178.471 176.300 -0.050 0.000 1.134 231 R CA 1.317 57.386 56.100 -0.051 0.000 0.952 231 R CB -0.826 29.448 30.300 -0.044 0.000 0.850 231 R HN 0.235 nan 8.270 nan 0.000 0.433 232 V N 1.168 121.045 119.914 -0.063 0.000 2.358 232 V HA -0.216 3.906 4.120 0.004 0.000 0.246 232 V C 2.473 178.539 176.094 -0.047 0.000 1.047 232 V CA 1.958 64.226 62.300 -0.053 0.000 1.035 232 V CB -0.622 31.165 31.823 -0.060 0.000 0.658 232 V HN 0.422 nan 8.190 nan 0.000 0.452 233 A N -0.051 122.735 122.820 -0.056 0.000 1.873 233 A HA -0.075 4.247 4.320 0.004 0.000 0.215 233 A C 2.454 180.018 177.584 -0.033 0.000 1.186 233 A CA 1.965 53.975 52.037 -0.044 0.000 0.616 233 A CB -0.921 18.049 19.000 -0.049 0.000 0.823 233 A HN 0.549 nan 8.150 nan 0.000 0.442 234 A N -0.015 122.784 122.820 -0.034 0.000 1.892 234 A HA -0.267 4.055 4.320 0.004 0.000 0.218 234 A C 2.111 179.682 177.584 -0.022 0.000 1.188 234 A CA 2.134 54.156 52.037 -0.024 0.000 0.631 234 A CB -0.627 18.359 19.000 -0.023 0.000 0.822 234 A HN 0.636 nan 8.150 nan 0.000 0.447 235 E N 0.510 120.695 120.200 -0.025 0.000 2.038 235 E HA -0.200 4.152 4.350 0.004 0.000 0.195 235 E C 2.205 178.793 176.600 -0.020 0.000 1.000 235 E CA 1.663 58.049 56.400 -0.022 0.000 0.803 235 E CB -0.504 29.182 29.700 -0.025 0.000 0.750 235 E HN 0.455 nan 8.360 nan 0.000 0.448 236 A N 1.480 124.287 122.820 -0.022 0.000 1.883 236 A HA -0.160 4.162 4.320 0.004 0.000 0.217 236 A C 2.554 180.128 177.584 -0.015 0.000 1.186 236 A CA 1.695 53.721 52.037 -0.019 0.000 0.624 236 A CB -0.798 18.189 19.000 -0.021 0.000 0.822 236 A HN 0.348 nan 8.150 nan 0.000 0.444 237 L N -1.049 120.164 121.223 -0.016 0.000 2.109 237 L HA -0.108 4.234 4.340 0.004 0.000 0.207 237 L C 3.174 180.037 176.870 -0.011 0.000 1.086 237 L CA 1.369 56.201 54.840 -0.013 0.000 0.760 237 L CB -0.827 41.224 42.059 -0.013 0.000 0.910 237 L HN 0.610 nan 8.230 nan 0.000 0.437 238 E N 0.661 120.854 120.200 -0.012 0.000 2.085 238 E HA -0.173 4.179 4.350 0.004 0.000 0.194 238 E C 2.215 178.809 176.600 -0.010 0.000 0.994 238 E CA 1.462 57.856 56.400 -0.011 0.000 0.801 238 E CB -1.436 28.257 29.700 -0.012 0.000 0.743 238 E HN 0.591 nan 8.360 nan 0.000 0.453 239 G N 0.343 109.136 108.800 -0.011 0.000 2.421 239 G HA2 0.033 3.995 3.960 0.004 0.000 0.216 239 G HA3 0.033 3.995 3.960 0.004 0.000 0.216 239 G C 2.069 176.964 174.900 -0.009 0.000 1.171 239 G CA 2.008 47.102 45.100 -0.010 0.000 0.775 239 G HN 0.928 nan 8.290 nan 0.000 0.543 240 A N 0.936 123.751 122.820 -0.009 0.000 1.902 240 A HA 0.133 4.455 4.320 0.004 0.000 0.217 240 A C 2.721 180.302 177.584 -0.006 0.000 1.181 240 A CA 2.161 54.193 52.037 -0.007 0.000 0.623 240 A CB -1.151 17.845 19.000 -0.007 0.000 0.818 240 A HN 0.550 nan 8.150 nan 0.000 0.443 241 G N -0.939 107.858 108.800 -0.006 0.000 2.440 241 G HA2 -0.158 3.804 3.960 0.004 0.000 0.218 241 G HA3 -0.158 3.804 3.960 0.004 0.000 0.218 241 G C 1.772 176.669 174.900 -0.005 0.000 1.154 241 G CA 2.295 47.392 45.100 -0.005 0.000 0.767 241 G HN 0.812 nan 8.290 nan 0.000 0.552 242 R N -0.591 119.905 120.500 -0.006 0.000 2.081 242 R HA 0.140 4.482 4.340 0.004 0.000 0.235 242 R C 2.793 179.090 176.300 -0.005 0.000 1.131 242 R CA 2.199 58.296 56.100 -0.005 0.000 0.960 242 R CB -1.800 28.496 30.300 -0.006 0.000 0.856 242 R HN 0.761 nan 8.270 nan 0.000 0.436 243 F N 0.357 120.304 119.950 -0.005 0.000 2.075 243 F HA 0.282 4.811 4.527 0.004 0.000 0.297 243 F C 3.033 178.830 175.800 -0.004 0.000 1.113 243 F CA 1.711 59.708 58.000 -0.004 0.000 1.218 243 F CB -1.402 37.595 39.000 -0.005 0.000 0.984 243 F HN 0.616 nan 8.300 nan 0.000 0.472 244 A N 0.280 123.098 122.820 -0.004 0.000 2.024 244 A HA 0.145 4.468 4.320 0.004 0.000 0.220 244 A C 2.489 180.072 177.584 -0.003 0.000 1.164 244 A CA 1.800 53.835 52.037 -0.003 0.000 0.643 244 A CB -1.403 17.595 19.000 -0.003 0.000 0.806 244 A HN 1.440 nan 8.150 nan 0.000 0.451 245 A N -0.755 122.063 122.820 -0.003 0.000 2.070 245 A HA 0.171 4.493 4.320 0.004 0.000 0.220 245 A C 2.105 179.687 177.584 -0.002 0.000 1.159 245 A CA 1.586 53.621 52.037 -0.002 0.000 0.656 245 A CB -0.825 18.173 19.000 -0.003 0.000 0.800 245 A HN 0.735 nan 8.150 nan 0.000 0.453 246 G N -1.109 107.690 108.800 -0.002 0.000 2.939 246 G HA2 0.397 4.359 3.960 0.004 0.000 0.210 246 G HA3 0.397 4.359 3.960 0.004 0.000 0.210 246 G C 0.626 175.525 174.900 -0.002 0.000 1.160 246 G CA 0.515 45.614 45.100 -0.002 0.000 0.770 246 G HN 0.736 nan 8.290 nan 0.000 0.543 247 A N 0.023 122.842 122.820 -0.002 0.000 2.488 247 A HA 0.510 4.832 4.320 0.004 0.000 0.249 247 A C 1.666 179.250 177.584 -0.001 0.000 1.083 247 A CA 0.686 52.722 52.037 -0.002 0.000 0.768 247 A CB -0.235 18.764 19.000 -0.002 0.000 1.017 247 A HN 1.542 nan 8.150 nan 0.000 0.496 248 G N 0.424 109.224 108.800 -0.001 0.000 2.168 248 G HA2 -0.098 3.864 3.960 0.004 0.000 0.257 248 G HA3 -0.098 3.864 3.960 0.004 0.000 0.257 248 G C 0.719 175.618 174.900 -0.001 0.000 0.997 248 G CA 1.454 46.553 45.100 -0.001 0.000 0.708 248 G HN 1.865 nan 8.290 nan 0.000 0.520 249 R N -2.142 118.358 120.500 -0.001 0.000 2.412 249 R HA 0.653 4.995 4.340 0.004 0.000 0.212 249 R C 1.259 177.558 176.300 -0.001 0.000 0.878 249 R CA 1.961 58.060 56.100 -0.001 0.000 1.022 249 R CB -0.286 30.013 30.300 -0.001 0.000 1.265 249 R HN 1.966 nan 8.270 nan 0.000 0.620 250 H N 0.000 119.069 119.070 -0.001 0.000 2.539 250 H HA 0.000 4.558 4.556 0.004 0.000 0.296 250 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 250 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496