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 1o94_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKILVAVKQT AALEEDFEIR EDGMDVDEDF MMYDLNEWDD FSLEEAMKIK DATA SEQUENCE ESSDTDVEVV VVSVGPDRVD ESLRKCLAKG ADRAVRVWDD AAEGSDAIVV DATA SEQUENCE GRILTEVIKK EAPDMVFAGV QSSDQAYAST GISVASYLNW PHAAVVADLQ DATA SEQUENCE YKPGDNKAVI RRELEGGMLQ EVEINCPAVL TIQLGINKPR YASLRGIKQA DATA SEQUENCE ATKPIEEVSL ADIGLSANDV GAAQSMSRVR RMYIPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 K N 4.632 125.049 120.400 0.028 0.000 2.553 2 K HA 0.737 5.057 4.320 -0.000 0.000 0.250 2 K C -2.068 174.517 176.600 -0.024 0.000 0.953 2 K CA -0.470 55.822 56.287 0.007 0.000 0.800 2 K CB 1.609 34.119 32.500 0.016 0.000 1.243 2 K HN 0.795 nan 8.250 nan 0.000 0.435 3 I N 5.455 125.979 120.570 -0.077 0.000 2.354 3 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 3 I C -0.627 175.385 176.117 -0.174 0.000 0.989 3 I CA -1.005 60.170 61.300 -0.209 0.000 1.188 3 I CB 1.525 39.327 38.000 -0.330 0.000 1.342 3 I HN 0.501 nan 8.210 nan 0.000 0.457 4 L N 7.857 128.983 121.223 -0.162 0.000 2.307 4 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 4 L C -1.010 175.809 176.870 -0.085 0.000 1.023 4 L CA -0.556 54.233 54.840 -0.085 0.000 0.810 4 L CB 1.451 43.490 42.059 -0.033 0.000 1.231 4 L HN 0.308 nan 8.230 nan 0.000 0.423 5 V N 5.183 125.083 119.914 -0.023 0.000 2.350 5 V HA 0.535 4.655 4.120 -0.000 0.000 0.285 5 V C 0.395 176.527 176.094 0.063 0.000 1.014 5 V CA -0.610 61.726 62.300 0.060 0.000 0.831 5 V CB 1.229 33.105 31.823 0.089 0.000 1.000 5 V HN 0.878 nan 8.190 nan 0.000 0.433 6 A N 5.317 128.185 122.820 0.080 0.000 2.366 6 A HA 0.765 5.085 4.320 -0.000 0.000 0.272 6 A C -0.096 177.534 177.584 0.076 0.000 1.135 6 A CA -0.261 51.812 52.037 0.060 0.000 0.804 6 A CB 0.716 19.748 19.000 0.054 0.000 1.064 6 A HN 1.456 nan 8.150 nan 0.000 0.499 7 V N 0.176 120.125 119.914 0.059 0.000 2.876 7 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 7 V C -0.603 175.522 176.094 0.051 0.000 1.085 7 V CA -0.987 61.353 62.300 0.067 0.000 0.945 7 V CB 1.782 33.641 31.823 0.060 0.000 1.017 7 V HN 0.925 nan 8.190 nan 0.000 0.428 8 K N 2.296 122.733 120.400 0.063 0.000 2.324 8 K HA 0.464 4.784 4.320 -0.000 0.000 0.253 8 K C -0.826 175.804 176.600 0.050 0.000 0.932 8 K CA -0.635 55.681 56.287 0.049 0.000 0.799 8 K CB 2.285 34.821 32.500 0.060 0.000 1.154 8 K HN 0.984 nan 8.250 nan 0.000 0.425 9 Q N 3.079 122.893 119.800 0.024 0.000 2.337 9 Q HA 0.123 4.463 4.340 -0.000 0.000 0.255 9 Q C -0.779 175.284 176.000 0.105 0.000 0.997 9 Q CA -0.380 55.452 55.803 0.047 0.000 0.925 9 Q CB 0.710 29.439 28.738 -0.015 0.000 1.212 9 Q HN 0.674 nan 8.270 nan 0.000 0.436 10 T N 0.541 115.171 114.554 0.127 0.000 2.918 10 T HA 0.734 5.084 4.350 -0.000 0.000 0.283 10 T C -0.106 174.676 174.700 0.137 0.000 1.001 10 T CA -0.833 61.338 62.100 0.118 0.000 1.041 10 T CB 1.654 70.570 68.868 0.081 0.000 1.028 10 T HN 0.581 nan 8.240 nan 0.000 0.511 11 A N 1.034 123.882 122.820 0.047 0.000 2.290 11 A HA 0.779 5.099 4.320 -0.000 0.000 0.310 11 A C 0.218 177.698 177.584 -0.175 0.000 1.202 11 A CA -0.762 51.165 52.037 -0.183 0.000 0.837 11 A CB 0.106 18.985 19.000 -0.203 0.000 1.139 11 A HN 1.371 nan 8.150 nan 0.000 0.509 12 A N 2.326 125.018 122.820 -0.214 0.000 2.356 12 A HA 0.753 5.073 4.320 -0.000 0.000 0.323 12 A C -0.666 176.823 177.584 -0.159 0.000 1.119 12 A CA -0.547 51.404 52.037 -0.144 0.000 0.790 12 A CB 0.867 19.822 19.000 -0.076 0.000 1.273 12 A HN 0.809 nan 8.150 nan 0.000 0.452 13 L N 1.847 122.989 121.223 -0.135 0.000 2.295 13 L HA 0.366 4.706 4.340 -0.000 0.000 0.285 13 L C 0.012 176.903 176.870 0.036 0.000 1.035 13 L CA -0.841 53.929 54.840 -0.115 0.000 0.806 13 L CB 1.422 43.262 42.059 -0.364 0.000 1.214 13 L HN 0.672 nan 8.230 nan 0.000 0.426 14 E N 2.079 122.368 120.200 0.147 0.000 2.398 14 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 14 E C 0.318 177.076 176.600 0.264 0.000 1.046 14 E CA 0.020 56.545 56.400 0.208 0.000 0.908 14 E CB 0.651 30.517 29.700 0.277 0.000 0.963 14 E HN 0.648 nan 8.360 nan 0.000 0.431 15 E N 2.503 122.809 120.200 0.177 0.000 2.437 15 E HA -0.033 4.317 4.350 -0.000 0.000 0.263 15 E C -0.388 176.283 176.600 0.118 0.000 1.030 15 E CA 0.243 56.714 56.400 0.118 0.000 0.934 15 E CB 0.132 29.872 29.700 0.067 0.000 0.943 15 E HN 0.299 nan 8.360 nan 0.000 0.444 16 D N 1.879 122.258 120.400 -0.035 0.000 2.460 16 D HA 0.293 4.933 4.640 -0.000 0.000 0.232 16 D C -0.018 175.932 176.300 -0.583 0.000 1.079 16 D CA -0.106 53.736 54.000 -0.264 0.000 0.864 16 D CB 0.145 40.787 40.800 -0.264 0.000 1.048 16 D HN 0.491 nan 8.370 nan 0.000 0.523 17 F N -0.067 119.534 119.950 -0.581 0.000 2.480 17 F HA 0.481 5.008 4.527 -0.000 0.000 0.319 17 F C 0.606 175.871 175.800 -0.893 0.000 1.230 17 F CA -0.835 56.422 58.000 -1.240 0.000 1.285 17 F CB 0.170 38.855 39.000 -0.524 0.000 1.208 17 F HN 0.176 nan 8.300 nan 0.000 0.579 18 E N 1.494 121.255 120.200 -0.731 0.000 2.256 18 E HA 0.609 4.959 4.350 -0.000 0.000 0.267 18 E C -0.896 175.761 176.600 0.094 0.000 0.892 18 E CA -1.212 55.040 56.400 -0.247 0.000 0.775 18 E CB 1.494 31.105 29.700 -0.148 0.000 1.207 18 E HN 0.745 nan 8.360 nan 0.000 0.420 19 I N 1.834 122.465 120.570 0.101 0.000 2.618 19 I HA 0.475 4.645 4.170 -0.000 0.000 0.284 19 I C 1.614 177.798 176.117 0.111 0.000 1.146 19 I CA 0.061 61.440 61.300 0.132 0.000 1.425 19 I CB 0.882 38.953 38.000 0.118 0.000 1.383 19 I HN 0.902 nan 8.210 nan 0.000 0.562 20 R N 4.115 124.687 120.500 0.120 0.000 2.822 20 R HA 0.347 4.687 4.340 -0.000 0.000 0.277 20 R C 1.412 177.762 176.300 0.083 0.000 1.102 20 R CA 0.516 56.681 56.100 0.110 0.000 1.207 20 R CB -0.811 29.553 30.300 0.108 0.000 1.139 20 R HN 0.814 nan 8.270 nan 0.000 0.557 21 E N -0.364 119.881 120.200 0.073 0.000 2.070 21 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 21 E C 2.355 178.987 176.600 0.053 0.000 1.004 21 E CA 2.643 59.078 56.400 0.058 0.000 0.805 21 E CB -1.657 28.073 29.700 0.051 0.000 0.744 21 E HN 1.023 nan 8.360 nan 0.000 0.451 22 D N -1.177 119.256 120.400 0.054 0.000 2.133 22 D HA 0.129 4.769 4.640 -0.000 0.000 0.195 22 D C 2.188 178.521 176.300 0.055 0.000 0.997 22 D CA 2.906 56.936 54.000 0.051 0.000 0.840 22 D CB -0.819 40.012 40.800 0.052 0.000 0.947 22 D HN 1.558 nan 8.370 nan 0.000 0.452 23 G N -3.072 105.767 108.800 0.066 0.000 2.143 23 G HA2 0.070 4.030 3.960 -0.000 0.000 0.249 23 G HA3 0.070 4.030 3.960 -0.000 0.000 0.249 23 G C 1.334 176.282 174.900 0.079 0.000 0.981 23 G CA 1.415 46.561 45.100 0.077 0.000 0.665 23 G HN 1.603 nan 8.290 nan 0.000 0.528 24 M N -1.087 118.555 119.600 0.070 0.000 2.595 24 M HA 0.533 5.013 4.480 -0.000 0.000 0.248 24 M C 0.795 177.135 176.300 0.067 0.000 1.119 24 M CA 1.985 57.325 55.300 0.067 0.000 1.079 24 M CB -0.222 32.414 32.600 0.060 0.000 1.472 24 M HN 0.484 nan 8.290 nan 0.000 0.501 25 D N -2.754 117.689 120.400 0.071 0.000 2.807 25 D HA 0.414 5.054 4.640 -0.000 0.000 0.279 25 D C -1.641 174.704 176.300 0.076 0.000 1.247 25 D CA -0.206 53.831 54.000 0.061 0.000 0.749 25 D CB 1.326 42.165 40.800 0.065 0.000 1.264 25 D HN -0.008 nan 8.370 nan 0.000 0.421 26 V N 1.540 121.487 119.914 0.054 0.000 2.881 26 V HA 0.137 4.257 4.120 -0.000 0.000 0.303 26 V C 0.685 176.864 176.094 0.140 0.000 1.070 26 V CA -0.207 62.146 62.300 0.088 0.000 1.074 26 V CB 1.184 32.978 31.823 -0.048 0.000 1.012 26 V HN 0.469 nan 8.190 nan 0.000 0.482 27 D N 3.277 123.818 120.400 0.235 0.000 2.417 27 D HA 0.093 4.733 4.640 -0.000 0.000 0.250 27 D C 1.190 177.639 176.300 0.247 0.000 1.166 27 D CA 0.735 54.895 54.000 0.266 0.000 0.881 27 D CB 1.672 42.714 40.800 0.403 0.000 1.164 27 D HN 0.805 nan 8.370 nan 0.000 0.467 28 E N 2.815 123.102 120.200 0.144 0.000 2.267 28 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 28 E C 1.700 178.325 176.600 0.041 0.000 0.998 28 E CA 2.055 58.516 56.400 0.102 0.000 0.830 28 E CB -1.210 28.552 29.700 0.105 0.000 0.751 28 E HN 0.807 nan 8.360 nan 0.000 0.491 29 D N -0.837 119.548 120.400 -0.024 0.000 2.265 29 D HA 0.021 4.661 4.640 -0.000 0.000 0.208 29 D C 1.580 177.650 176.300 -0.383 0.000 0.977 29 D CA 1.087 54.946 54.000 -0.236 0.000 0.871 29 D CB -0.704 39.868 40.800 -0.381 0.000 0.925 29 D HN 0.596 nan 8.370 nan 0.000 0.485 30 F N -0.788 119.174 119.950 0.021 0.000 2.765 30 F HA 0.352 4.879 4.527 -0.000 0.000 0.302 30 F C 1.061 176.822 175.800 -0.066 0.000 1.111 30 F CA -0.013 57.997 58.000 0.018 0.000 1.359 30 F CB 0.195 39.259 39.000 0.107 0.000 1.097 30 F HN 0.030 nan 8.300 nan 0.000 0.577 31 M N 1.407 120.992 119.600 -0.025 0.000 2.233 31 M HA 0.386 4.866 4.480 -0.000 0.000 0.355 31 M C -0.376 175.718 176.300 -0.344 0.000 1.191 31 M CA 0.167 55.319 55.300 -0.247 0.000 1.101 31 M CB 1.313 33.677 32.600 -0.394 0.000 1.592 31 M HN -0.110 nan 8.290 nan 0.000 0.461 32 M N 2.725 122.088 119.600 -0.395 0.000 2.465 32 M HA 0.474 4.954 4.480 -0.000 0.000 0.316 32 M C -1.465 174.577 176.300 -0.429 0.000 1.121 32 M CA -0.542 54.582 55.300 -0.294 0.000 0.934 32 M CB 1.922 34.451 32.600 -0.118 0.000 1.692 32 M HN 0.549 nan 8.290 nan 0.000 0.444 33 Y N 0.196 120.490 120.300 -0.011 0.000 2.446 33 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 33 Y C 0.044 175.939 175.900 -0.009 0.000 1.055 33 Y CA -0.251 57.839 58.100 -0.016 0.000 1.101 33 Y CB 1.644 40.086 38.460 -0.030 0.000 1.221 33 Y HN 0.588 nan 8.280 nan 0.000 0.460 34 D N 0.353 120.848 120.400 0.158 0.000 2.692 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.303 34 D C -1.872 174.479 176.300 0.084 0.000 1.278 34 D CA -0.689 53.367 54.000 0.094 0.000 0.852 34 D CB 1.909 42.745 40.800 0.061 0.000 1.375 34 D HN 0.383 nan 8.370 nan 0.000 0.453 35 L N 2.140 123.400 121.223 0.061 0.000 2.410 35 L HA 0.318 4.658 4.340 -0.000 0.000 0.273 35 L C 0.116 177.038 176.870 0.086 0.000 1.152 35 L CA -0.199 54.678 54.840 0.060 0.000 0.855 35 L CB 0.003 42.084 42.059 0.036 0.000 1.129 35 L HN 0.373 nan 8.230 nan 0.000 0.463 36 N N 3.142 121.912 118.700 0.116 0.000 2.292 36 N HA -0.143 4.597 4.740 -0.000 0.000 0.258 36 N C 0.977 176.617 175.510 0.216 0.000 1.261 36 N CA 0.989 54.150 53.050 0.185 0.000 0.845 36 N CB 0.439 39.052 38.487 0.209 0.000 1.064 36 N HN 0.823 nan 8.380 nan 0.000 0.471 37 E N 3.453 123.799 120.200 0.243 0.000 2.118 37 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 37 E C 0.903 177.622 176.600 0.197 0.000 0.992 37 E CA 1.106 57.582 56.400 0.125 0.000 0.804 37 E CB -0.056 29.619 29.700 -0.043 0.000 0.741 37 E HN 0.743 nan 8.360 nan 0.000 0.458 38 W N 1.192 122.597 121.300 0.175 0.000 2.392 38 W HA -0.140 4.521 4.660 0.000 0.000 0.279 38 W C 1.502 178.151 176.519 0.217 0.000 1.225 38 W CA 0.639 58.113 57.345 0.216 0.000 1.233 38 W CB -0.152 29.364 29.460 0.093 0.000 1.122 38 W HN 0.207 nan 8.180 nan 0.000 0.561 39 D N 0.245 120.854 120.400 0.349 0.000 2.219 39 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 39 D C 1.212 177.584 176.300 0.120 0.000 0.970 39 D CA 1.351 55.480 54.000 0.215 0.000 0.851 39 D CB -0.544 40.348 40.800 0.154 0.000 0.943 39 D HN 0.214 nan 8.370 nan 0.000 0.488 40 D N -0.236 120.181 120.400 0.029 0.000 2.123 40 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 40 D C 1.657 177.823 176.300 -0.224 0.000 0.992 40 D CA 0.874 54.765 54.000 -0.182 0.000 0.833 40 D CB -0.216 40.346 40.800 -0.397 0.000 0.954 40 D HN 0.226 nan 8.370 nan 0.000 0.455 41 F N 0.530 120.469 119.950 -0.018 0.000 2.234 41 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 41 F C 2.680 178.496 175.800 0.028 0.000 1.089 41 F CA 0.850 58.838 58.000 -0.019 0.000 1.343 41 F CB -0.427 38.545 39.000 -0.047 0.000 1.040 41 F HN -0.047 nan 8.300 nan 0.000 0.498 42 S N 0.367 116.218 115.700 0.253 0.000 2.371 42 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 42 S C 1.980 176.747 174.600 0.278 0.000 1.029 42 S CA 0.961 59.299 58.200 0.230 0.000 0.978 42 S CB -0.929 62.423 63.200 0.254 0.000 0.833 42 S HN 0.288 nan 8.310 nan 0.000 0.466 43 L N 2.284 123.614 121.223 0.178 0.000 2.017 43 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 43 L C 2.537 179.466 176.870 0.099 0.000 1.073 43 L CA 2.392 57.306 54.840 0.125 0.000 0.745 43 L CB -1.182 40.907 42.059 0.050 0.000 0.894 43 L HN 0.378 nan 8.230 nan 0.000 0.432 44 E N -0.293 119.934 120.200 0.045 0.000 2.118 44 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 44 E C 2.109 178.767 176.600 0.096 0.000 0.992 44 E CA 1.446 57.860 56.400 0.023 0.000 0.804 44 E CB -0.177 29.492 29.700 -0.051 0.000 0.741 44 E HN 0.562 nan 8.360 nan 0.000 0.458 45 E N -0.275 120.017 120.200 0.155 0.000 2.106 45 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 45 E C 1.785 178.576 176.600 0.318 0.000 0.984 45 E CA 1.303 57.819 56.400 0.193 0.000 0.806 45 E CB -0.477 29.287 29.700 0.106 0.000 0.750 45 E HN 0.335 nan 8.360 nan 0.000 0.458 46 A N 0.338 123.385 122.820 0.380 0.000 1.902 46 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 46 A C 2.082 179.749 177.584 0.137 0.000 1.181 46 A CA 1.813 54.001 52.037 0.252 0.000 0.623 46 A CB -0.439 18.629 19.000 0.113 0.000 0.818 46 A HN 0.244 nan 8.150 nan 0.000 0.443 47 M N -0.010 119.653 119.600 0.104 0.000 2.213 47 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 47 M C 1.859 178.201 176.300 0.070 0.000 1.062 47 M CA 1.385 56.723 55.300 0.064 0.000 1.105 47 M CB -1.192 31.430 32.600 0.037 0.000 1.385 47 M HN 0.409 nan 8.290 nan 0.000 0.417 48 K N 0.397 120.851 120.400 0.089 0.000 2.026 48 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 48 K C 2.026 178.683 176.600 0.096 0.000 1.048 48 K CA 1.273 57.610 56.287 0.084 0.000 0.929 48 K CB -0.349 32.206 32.500 0.091 0.000 0.713 48 K HN 0.280 nan 8.250 nan 0.000 0.439 49 I N 1.512 122.166 120.570 0.140 0.000 2.127 49 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 49 I C 2.654 178.826 176.117 0.092 0.000 1.075 49 I CA 1.366 62.755 61.300 0.147 0.000 1.334 49 I CB -0.289 37.861 38.000 0.248 0.000 1.040 49 I HN 0.175 nan 8.210 nan 0.000 0.405 50 K N 1.301 121.749 120.400 0.079 0.000 2.009 50 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 50 K C 1.895 178.517 176.600 0.037 0.000 1.049 50 K CA 1.996 58.312 56.287 0.049 0.000 0.929 50 K CB -0.106 32.417 32.500 0.040 0.000 0.714 50 K HN 0.364 nan 8.250 nan 0.000 0.440 51 E N -0.369 119.853 120.200 0.038 0.000 2.347 51 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 51 E C 2.013 178.628 176.600 0.025 0.000 1.008 51 E CA 0.823 57.239 56.400 0.028 0.000 0.852 51 E CB 0.037 29.753 29.700 0.027 0.000 0.783 51 E HN 0.501 nan 8.360 nan 0.000 0.505 52 S N 0.814 116.532 115.700 0.030 0.000 2.496 52 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 52 S C 1.272 175.878 174.600 0.010 0.000 0.996 52 S CA 0.160 58.373 58.200 0.022 0.000 0.927 52 S CB 0.248 63.466 63.200 0.030 0.000 0.774 52 S HN 0.024 nan 8.310 nan 0.000 0.524 53 S N 0.975 116.681 115.700 0.010 0.000 2.438 53 S HA 0.483 4.953 4.470 -0.000 0.000 0.293 53 S C 0.577 175.177 174.600 0.001 0.000 1.141 53 S CA 0.281 58.481 58.200 -0.001 0.000 1.080 53 S CB 0.779 63.980 63.200 0.001 0.000 0.978 53 S HN 0.442 nan 8.310 nan 0.000 0.479 54 D N 2.253 122.651 120.400 -0.004 0.000 2.352 54 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 54 D C 0.880 177.179 176.300 -0.003 0.000 1.055 54 D CA 0.776 54.775 54.000 -0.002 0.000 0.891 54 D CB -0.286 40.512 40.800 -0.003 0.000 0.897 54 D HN 0.711 nan 8.370 nan 0.000 0.529 55 T N -4.022 110.530 114.554 -0.004 0.000 2.950 55 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 55 T C -0.655 174.046 174.700 0.003 0.000 1.035 55 T CA -0.852 61.246 62.100 -0.003 0.000 1.028 55 T CB 1.987 70.850 68.868 -0.008 0.000 1.109 55 T HN -0.036 nan 8.240 nan 0.000 0.514 56 D N 0.857 121.260 120.400 0.005 0.000 2.351 56 D HA 0.417 5.057 4.640 -0.000 0.000 0.251 56 D C -0.688 175.620 176.300 0.013 0.000 1.137 56 D CA 0.047 54.053 54.000 0.008 0.000 0.879 56 D CB 1.349 42.153 40.800 0.007 0.000 1.181 56 D HN 0.388 nan 8.370 nan 0.000 0.448 57 V N 3.246 123.169 119.914 0.016 0.000 2.482 57 V HA 0.156 4.276 4.120 -0.000 0.000 0.295 57 V C 0.130 176.231 176.094 0.013 0.000 1.026 57 V CA -0.873 61.439 62.300 0.020 0.000 0.856 57 V CB 1.925 33.767 31.823 0.032 0.000 1.001 57 V HN 0.426 nan 8.190 nan 0.000 0.424 58 E N 3.647 123.852 120.200 0.009 0.000 2.229 58 E HA 0.486 4.836 4.350 -0.000 0.000 0.283 58 E C -1.295 175.301 176.600 -0.007 0.000 1.030 58 E CA -0.351 56.051 56.400 0.003 0.000 0.836 58 E CB 1.637 31.339 29.700 0.004 0.000 1.068 58 E HN 0.500 nan 8.360 nan 0.000 0.401 59 V N 5.954 125.864 119.914 -0.007 0.000 2.347 59 V HA 0.241 4.361 4.120 -0.000 0.000 0.280 59 V C -0.331 175.756 176.094 -0.013 0.000 1.021 59 V CA -0.653 61.636 62.300 -0.018 0.000 0.847 59 V CB 1.418 33.238 31.823 -0.005 0.000 0.990 59 V HN 0.501 nan 8.190 nan 0.000 0.444 60 V N 7.667 127.570 119.914 -0.020 0.000 2.448 60 V HA 0.683 4.803 4.120 -0.000 0.000 0.295 60 V C -0.251 175.839 176.094 -0.007 0.000 1.025 60 V CA -0.395 61.898 62.300 -0.010 0.000 0.859 60 V CB 2.129 33.947 31.823 -0.008 0.000 0.988 60 V HN 0.745 nan 8.190 nan 0.000 0.431 61 V N 5.330 125.246 119.914 0.002 0.000 2.617 61 V HA 0.882 5.002 4.120 -0.000 0.000 0.298 61 V C -0.411 175.687 176.094 0.008 0.000 1.048 61 V CA -0.391 61.916 62.300 0.010 0.000 0.964 61 V CB 1.446 33.279 31.823 0.016 0.000 1.004 61 V HN 0.677 nan 8.190 nan 0.000 0.466 62 V N 2.808 122.729 119.914 0.012 0.000 2.760 62 V HA 0.727 4.847 4.120 -0.000 0.000 0.309 62 V C -0.222 175.881 176.094 0.014 0.000 1.077 62 V CA -0.138 62.168 62.300 0.009 0.000 0.910 62 V CB 1.892 33.718 31.823 0.004 0.000 1.008 62 V HN 1.159 nan 8.190 nan 0.000 0.424 63 S N 2.707 118.413 115.700 0.010 0.000 2.541 63 S HA 0.745 5.215 4.470 -0.000 0.000 0.280 63 S C -1.163 173.449 174.600 0.019 0.000 1.112 63 S CA -0.430 57.775 58.200 0.008 0.000 0.925 63 S CB 1.915 65.107 63.200 -0.013 0.000 1.067 63 S HN 0.488 nan 8.310 nan 0.000 0.479 64 V N 4.083 124.020 119.914 0.039 0.000 2.333 64 V HA 0.843 4.963 4.120 -0.000 0.000 0.274 64 V C 0.813 176.934 176.094 0.045 0.000 1.028 64 V CA 0.466 62.835 62.300 0.115 0.000 0.851 64 V CB 0.339 32.253 31.823 0.152 0.000 1.000 64 V HN 1.100 nan 8.190 nan 0.000 0.456 65 G N 6.390 115.128 108.800 -0.104 0.000 2.328 65 G HA2 0.515 4.475 3.960 -0.000 0.000 0.295 65 G HA3 0.515 4.475 3.960 -0.000 0.000 0.295 65 G C -3.488 170.631 174.900 -1.301 0.000 1.413 65 G CA -0.682 43.952 45.100 -0.777 0.000 0.817 65 G HN 0.435 nan 8.290 nan 0.000 0.546 66 P HA 0.286 nan 4.420 nan 0.000 0.289 66 P C 0.101 177.068 177.300 -0.555 0.000 1.299 66 P CA -0.228 62.128 63.100 -1.239 0.000 0.766 66 P CB 1.094 32.276 31.700 -0.864 0.000 1.226 67 D N 0.105 120.314 120.400 -0.318 0.000 2.149 67 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 67 D C 1.861 178.046 176.300 -0.192 0.000 1.001 67 D CA 1.643 55.534 54.000 -0.180 0.000 0.849 67 D CB -0.409 40.328 40.800 -0.105 0.000 0.939 67 D HN 0.526 nan 8.370 nan 0.000 0.449 68 R N 0.715 121.067 120.500 -0.247 0.000 2.200 68 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 68 R C 2.116 178.283 176.300 -0.221 0.000 1.127 68 R CA 0.783 56.739 56.100 -0.239 0.000 0.989 68 R CB -0.749 29.336 30.300 -0.359 0.000 0.869 68 R HN 0.064 nan 8.270 nan 0.000 0.459 69 V N 2.100 121.862 119.914 -0.252 0.000 2.626 69 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 69 V C 1.362 177.388 176.094 -0.113 0.000 1.067 69 V CA 1.912 64.098 62.300 -0.189 0.000 1.081 69 V CB -0.552 31.139 31.823 -0.221 0.000 0.686 69 V HN 0.280 nan 8.190 nan 0.000 0.468 70 D N 0.873 121.211 120.400 -0.104 0.000 2.149 70 D HA -0.219 4.420 4.640 -0.000 0.000 0.194 70 D C 2.363 178.636 176.300 -0.045 0.000 1.001 70 D CA 1.820 55.782 54.000 -0.063 0.000 0.849 70 D CB -0.230 40.537 40.800 -0.055 0.000 0.939 70 D HN 0.646 nan 8.370 nan 0.000 0.449 71 E N 0.448 120.620 120.200 -0.047 0.000 2.085 71 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 71 E C 2.183 178.775 176.600 -0.014 0.000 0.994 71 E CA 1.720 58.105 56.400 -0.024 0.000 0.801 71 E CB -0.872 28.819 29.700 -0.016 0.000 0.743 71 E HN 0.280 nan 8.360 nan 0.000 0.453 72 S N -0.062 115.626 115.700 -0.019 0.000 2.414 72 S HA 0.112 4.582 4.470 -0.000 0.000 0.227 72 S C 2.124 176.720 174.600 -0.007 0.000 1.022 72 S CA 0.817 59.014 58.200 -0.005 0.000 0.958 72 S CB -0.123 63.078 63.200 0.001 0.000 0.797 72 S HN 0.479 nan 8.310 nan 0.000 0.493 73 L N 1.189 122.402 121.223 -0.017 0.000 2.083 73 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 73 L C 2.706 179.571 176.870 -0.009 0.000 1.083 73 L CA 1.065 55.898 54.840 -0.012 0.000 0.752 73 L CB -0.418 41.629 42.059 -0.019 0.000 0.899 73 L HN 0.202 nan 8.230 nan 0.000 0.433 74 R N 0.278 120.772 120.500 -0.010 0.000 2.096 74 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 74 R C 2.262 178.560 176.300 -0.003 0.000 1.127 74 R CA 1.099 57.195 56.100 -0.006 0.000 0.968 74 R CB -0.293 30.003 30.300 -0.007 0.000 0.861 74 R HN 0.407 nan 8.270 nan 0.000 0.440 75 K N 0.189 120.588 120.400 -0.002 0.000 2.063 75 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 75 K C 2.287 178.881 176.600 -0.011 0.000 1.048 75 K CA 1.655 57.941 56.287 -0.003 0.000 0.928 75 K CB -0.229 32.270 32.500 -0.000 0.000 0.713 75 K HN 0.212 nan 8.250 nan 0.000 0.442 76 C N 1.006 120.301 119.300 -0.008 0.000 2.432 76 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 76 C C 2.620 177.606 174.990 -0.007 0.000 1.249 76 C CA 0.583 59.596 59.018 -0.008 0.000 1.725 76 C CB -0.937 26.804 27.740 0.002 0.000 2.028 76 C HN 0.399 nan 8.230 nan 0.000 0.477 77 L N 1.388 122.608 121.223 -0.004 0.000 2.042 77 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 77 L C 2.883 179.751 176.870 -0.004 0.000 1.076 77 L CA 1.767 56.606 54.840 -0.003 0.000 0.749 77 L CB -0.889 41.168 42.059 -0.002 0.000 0.893 77 L HN 0.335 nan 8.230 nan 0.000 0.432 78 A N 0.019 122.837 122.820 -0.004 0.000 1.972 78 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 78 A C 2.198 179.777 177.584 -0.008 0.000 1.169 78 A CA 1.566 53.602 52.037 -0.002 0.000 0.635 78 A CB -0.343 18.659 19.000 0.003 0.000 0.810 78 A HN 0.351 nan 8.150 nan 0.000 0.446 79 K N -1.597 118.791 120.400 -0.020 0.000 2.487 79 K HA 0.241 4.561 4.320 -0.000 0.000 0.192 79 K C 1.040 177.624 176.600 -0.027 0.000 1.027 79 K CA 0.478 56.742 56.287 -0.039 0.000 1.054 79 K CB 0.074 32.533 32.500 -0.068 0.000 0.824 79 K HN 0.615 nan 8.250 nan 0.000 0.510 80 G N 0.431 109.224 108.800 -0.012 0.000 2.480 80 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.193 80 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.193 80 G C 0.201 175.101 174.900 0.001 0.000 1.004 80 G CA -0.337 44.761 45.100 -0.004 0.000 0.696 80 G HN 0.375 nan 8.290 nan 0.000 0.478 81 A N 0.922 123.742 122.820 0.001 0.000 2.603 81 A HA 0.364 4.684 4.320 -0.000 0.000 0.235 81 A C 1.285 178.870 177.584 0.002 0.000 1.035 81 A CA 1.350 53.389 52.037 0.003 0.000 0.755 81 A CB 0.154 19.156 19.000 0.003 0.000 0.954 81 A HN 0.315 nan 8.150 nan 0.000 0.511 82 D N 1.354 121.756 120.400 0.002 0.000 2.162 82 D HA 0.011 4.651 4.640 -0.000 0.000 0.203 82 D C 0.781 177.082 176.300 0.001 0.000 0.967 82 D CA 1.255 55.256 54.000 0.002 0.000 0.840 82 D CB 0.225 41.027 40.800 0.003 0.000 0.972 82 D HN 0.615 nan 8.370 nan 0.000 0.482 83 R N -0.999 119.501 120.500 0.000 0.000 2.764 83 R HA 0.687 5.027 4.340 -0.000 0.000 0.270 83 R C -1.433 174.867 176.300 -0.000 0.000 1.014 83 R CA -0.674 55.426 56.100 0.000 0.000 0.904 83 R CB 2.549 32.849 30.300 0.001 0.000 1.236 83 R HN -0.072 nan 8.270 nan 0.000 0.466 84 A N 1.234 124.054 122.820 -0.000 0.000 2.427 84 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 84 A C -1.417 176.167 177.584 -0.000 0.000 1.036 84 A CA -0.575 51.461 52.037 -0.001 0.000 0.701 84 A CB 1.765 20.764 19.000 -0.003 0.000 1.250 84 A HN 0.298 nan 8.150 nan 0.000 0.412 85 V N 2.142 122.057 119.914 0.001 0.000 2.709 85 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 85 V C -0.095 176.003 176.094 0.007 0.000 1.062 85 V CA -0.634 61.669 62.300 0.004 0.000 0.901 85 V CB 1.995 33.821 31.823 0.005 0.000 1.003 85 V HN 0.941 nan 8.190 nan 0.000 0.425 86 R N 2.993 123.501 120.500 0.013 0.000 2.513 86 R HA 0.771 5.111 4.340 -0.000 0.000 0.301 86 R C -1.950 174.386 176.300 0.060 0.000 0.968 86 R CA -0.370 55.743 56.100 0.022 0.000 0.872 86 R CB 2.068 32.367 30.300 -0.002 0.000 1.177 86 R HN 0.543 nan 8.270 nan 0.000 0.444 87 V N 5.236 125.206 119.914 0.093 0.000 2.459 87 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 87 V C -0.533 175.743 176.094 0.303 0.000 1.029 87 V CA -0.586 61.794 62.300 0.134 0.000 0.874 87 V CB 1.510 33.385 31.823 0.086 0.000 0.985 87 V HN 0.727 nan 8.190 nan 0.000 0.438 88 W N 2.217 123.498 121.300 -0.032 0.000 3.419 88 W HA 0.560 5.220 4.660 0.000 0.000 0.298 88 W C -1.317 175.184 176.519 -0.030 0.000 1.260 88 W CA -0.076 57.250 57.345 -0.032 0.000 1.199 88 W CB 2.053 31.493 29.460 -0.032 0.000 1.349 88 W HN 0.715 nan 8.180 nan 0.000 0.557 89 D N 1.768 121.642 120.400 -0.877 0.000 2.753 89 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 89 D C 0.243 175.787 176.300 -1.260 0.000 1.213 89 D CA -0.321 53.221 54.000 -0.762 0.000 0.833 89 D CB 1.982 42.537 40.800 -0.409 0.000 1.607 89 D HN 0.358 nan 8.370 nan 0.000 0.463 90 D N 0.051 120.061 120.400 -0.649 0.000 2.190 90 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 90 D C 2.502 178.573 176.300 -0.382 0.000 0.992 90 D CA 1.717 55.498 54.000 -0.366 0.000 0.854 90 D CB -0.206 40.542 40.800 -0.087 0.000 0.936 90 D HN 0.629 nan 8.370 nan 0.000 0.462 91 A N 0.938 123.533 122.820 -0.375 0.000 2.070 91 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 91 A C 2.232 179.623 177.584 -0.322 0.000 1.159 91 A CA 1.544 53.418 52.037 -0.270 0.000 0.656 91 A CB -0.345 18.527 19.000 -0.213 0.000 0.800 91 A HN 0.223 nan 8.150 nan 0.000 0.453 92 A N -0.311 122.161 122.820 -0.581 0.000 2.209 92 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 92 A C 0.937 178.357 177.584 -0.273 0.000 1.158 92 A CA 0.733 52.460 52.037 -0.518 0.000 0.742 92 A CB -0.370 18.184 19.000 -0.744 0.000 0.790 92 A HN 0.526 nan 8.150 nan 0.000 0.472 93 E N -0.284 119.808 120.200 -0.180 0.000 2.529 93 E HA 0.304 4.654 4.350 -0.000 0.000 0.259 93 E C 1.206 177.868 176.600 0.102 0.000 0.966 93 E CA 1.110 57.602 56.400 0.152 0.000 0.937 93 E CB -0.197 29.593 29.700 0.150 0.000 0.923 93 E HN 0.824 nan 8.360 nan 0.000 0.468 94 G N 3.260 112.153 108.800 0.155 0.000 2.148 94 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 94 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 94 G C 0.147 175.092 174.900 0.075 0.000 0.981 94 G CA 0.313 45.475 45.100 0.104 0.000 0.670 94 G HN 0.583 nan 8.290 nan 0.000 0.528 95 S N 1.855 117.603 115.700 0.080 0.000 2.525 95 S HA 0.381 4.851 4.470 -0.000 0.000 0.285 95 S C 0.873 175.496 174.600 0.039 0.000 1.283 95 S CA 0.323 58.548 58.200 0.041 0.000 1.072 95 S CB 0.861 64.084 63.200 0.038 0.000 0.867 95 S HN 0.718 nan 8.310 nan 0.000 0.492 96 D N 2.556 122.944 120.400 -0.020 0.000 2.398 96 D HA 0.249 4.889 4.640 -0.000 0.000 0.264 96 D C 1.231 177.446 176.300 -0.142 0.000 1.263 96 D CA -0.179 53.755 54.000 -0.109 0.000 1.037 96 D CB 0.149 40.844 40.800 -0.176 0.000 1.101 96 D HN 0.357 nan 8.370 nan 0.000 0.551 97 A N -0.474 122.145 122.820 -0.336 0.000 2.015 97 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 97 A C 2.429 179.959 177.584 -0.091 0.000 1.163 97 A CA 0.929 52.843 52.037 -0.205 0.000 0.646 97 A CB -0.738 18.066 19.000 -0.326 0.000 0.806 97 A HN 0.588 nan 8.150 nan 0.000 0.448 98 I N -0.739 119.775 120.570 -0.094 0.000 2.406 98 I HA -0.132 4.038 4.170 -0.000 0.000 0.249 98 I C 2.184 178.348 176.117 0.079 0.000 1.122 98 I CA 0.672 61.981 61.300 0.014 0.000 1.431 98 I CB -0.112 37.882 38.000 -0.011 0.000 1.087 98 I HN 0.128 nan 8.210 nan 0.000 0.424 99 V N 0.407 120.322 119.914 0.001 0.000 2.358 99 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 99 V C 2.439 178.507 176.094 -0.043 0.000 1.047 99 V CA 1.297 63.578 62.300 -0.031 0.000 1.035 99 V CB -0.371 31.429 31.823 -0.038 0.000 0.658 99 V HN 0.216 nan 8.190 nan 0.000 0.452 100 V N 1.159 121.067 119.914 -0.011 0.000 2.343 100 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 100 V C 2.681 178.772 176.094 -0.005 0.000 1.051 100 V CA 2.156 64.460 62.300 0.007 0.000 1.036 100 V CB -1.446 30.403 31.823 0.043 0.000 0.654 100 V HN 0.609 nan 8.190 nan 0.000 0.451 101 G N 0.185 109.000 108.800 0.025 0.000 2.469 101 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.219 101 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.219 101 G C 1.671 176.575 174.900 0.006 0.000 1.150 101 G CA 1.233 46.376 45.100 0.071 0.000 0.763 101 G HN 0.517 nan 8.290 nan 0.000 0.561 102 R N 0.267 120.653 120.500 -0.189 0.000 2.073 102 R HA 0.124 4.464 4.340 -0.000 0.000 0.229 102 R C 2.474 178.559 176.300 -0.358 0.000 1.120 102 R CA 1.058 56.742 56.100 -0.693 0.000 0.967 102 R CB -0.427 29.321 30.300 -0.920 0.000 0.862 102 R HN 0.412 nan 8.270 nan 0.000 0.436 103 I N 0.664 121.112 120.570 -0.203 0.000 2.179 103 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 103 I C 2.147 178.205 176.117 -0.098 0.000 1.088 103 I CA 1.237 62.459 61.300 -0.130 0.000 1.357 103 I CB -0.306 37.655 38.000 -0.064 0.000 1.051 103 I HN 0.207 nan 8.210 nan 0.000 0.409 104 L N 0.119 121.299 121.223 -0.073 0.000 2.042 104 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 104 L C 2.658 179.469 176.870 -0.098 0.000 1.076 104 L CA 1.626 56.429 54.840 -0.060 0.000 0.749 104 L CB -0.920 41.118 42.059 -0.035 0.000 0.893 104 L HN 0.277 nan 8.230 nan 0.000 0.432 105 T N -0.974 113.504 114.554 -0.127 0.000 2.684 105 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 105 T C 1.776 176.387 174.700 -0.149 0.000 1.036 105 T CA 1.281 63.286 62.100 -0.158 0.000 1.148 105 T CB -0.133 68.652 68.868 -0.139 0.000 0.863 105 T HN 0.309 nan 8.240 nan 0.000 0.436 106 E N 0.625 120.741 120.200 -0.141 0.000 2.110 106 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 106 E C 2.421 178.972 176.600 -0.081 0.000 0.988 106 E CA 0.632 56.967 56.400 -0.109 0.000 0.804 106 E CB -0.863 28.771 29.700 -0.110 0.000 0.745 106 E HN 0.359 nan 8.360 nan 0.000 0.458 107 V N 0.970 120.841 119.914 -0.072 0.000 2.548 107 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 107 V C 2.129 178.191 176.094 -0.054 0.000 1.055 107 V CA 0.887 63.157 62.300 -0.050 0.000 1.065 107 V CB -0.256 31.548 31.823 -0.031 0.000 0.681 107 V HN 0.141 nan 8.190 nan 0.000 0.462 108 I N -0.130 120.390 120.570 -0.083 0.000 2.286 108 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 108 I C 2.600 178.667 176.117 -0.083 0.000 1.115 108 I CA 1.802 63.041 61.300 -0.102 0.000 1.392 108 I CB -0.358 37.523 38.000 -0.199 0.000 1.065 108 I HN 0.275 nan 8.210 nan 0.000 0.418 109 K N 0.671 121.018 120.400 -0.089 0.000 2.057 109 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 109 K C 2.178 178.769 176.600 -0.015 0.000 1.049 109 K CA 1.222 57.481 56.287 -0.046 0.000 0.931 109 K CB -0.155 32.316 32.500 -0.049 0.000 0.714 109 K HN 0.232 nan 8.250 nan 0.000 0.440 110 K N 1.100 121.486 120.400 -0.023 0.000 2.148 110 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 110 K C 1.585 178.185 176.600 0.000 0.000 1.050 110 K CA 1.267 57.548 56.287 -0.010 0.000 0.942 110 K CB 0.226 32.717 32.500 -0.016 0.000 0.724 110 K HN 0.021 nan 8.250 nan 0.000 0.446 111 E N -0.011 120.188 120.200 -0.002 0.000 2.170 111 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 111 E C 0.396 177.014 176.600 0.030 0.000 0.981 111 E CA 0.840 57.245 56.400 0.009 0.000 0.830 111 E CB 0.128 29.829 29.700 0.002 0.000 0.775 111 E HN 0.405 nan 8.360 nan 0.000 0.470 112 A N 2.279 125.127 122.820 0.047 0.000 2.475 112 A HA -0.136 4.184 4.320 -0.000 0.000 0.295 112 A C -2.139 175.515 177.584 0.117 0.000 1.457 112 A CA 0.535 52.627 52.037 0.093 0.000 0.734 112 A CB -1.880 17.163 19.000 0.071 0.000 1.118 112 A HN 0.128 nan 8.150 nan 0.000 0.400 113 P HA 0.545 nan 4.420 nan 0.000 0.281 113 P C 0.134 177.554 177.300 0.200 0.000 1.281 113 P CA -0.223 62.961 63.100 0.140 0.000 0.811 113 P CB 0.747 32.511 31.700 0.106 0.000 1.154 114 D N -1.346 119.112 120.400 0.095 0.000 2.327 114 D HA 0.134 4.774 4.640 -0.000 0.000 0.205 114 D C 0.329 176.597 176.300 -0.053 0.000 0.989 114 D CA 1.166 55.181 54.000 0.024 0.000 0.873 114 D CB 0.103 40.935 40.800 0.052 0.000 0.955 114 D HN 0.146 nan 8.370 nan 0.000 0.515 115 M N 0.418 120.016 119.600 -0.003 0.000 2.520 115 M HA 0.365 4.845 4.480 -0.000 0.000 0.280 115 M C -1.626 174.688 176.300 0.023 0.000 1.232 115 M CA -0.760 54.515 55.300 -0.042 0.000 0.892 115 M CB 2.527 34.932 32.600 -0.326 0.000 1.728 115 M HN -0.414 nan 8.290 nan 0.000 0.475 116 V N 3.025 123.052 119.914 0.188 0.000 2.531 116 V HA 0.615 4.735 4.120 -0.000 0.000 0.301 116 V C -1.256 175.043 176.094 0.342 0.000 1.034 116 V CA -0.558 61.828 62.300 0.143 0.000 0.865 116 V CB 2.078 33.994 31.823 0.154 0.000 0.995 116 V HN 0.610 nan 8.190 nan 0.000 0.424 117 F N 2.973 122.965 119.950 0.069 0.000 2.469 117 F HA 0.896 5.423 4.527 -0.000 0.000 0.332 117 F C 0.456 176.293 175.800 0.063 0.000 1.103 117 F CA -1.423 56.616 58.000 0.065 0.000 0.979 117 F CB 1.845 40.883 39.000 0.064 0.000 1.137 117 F HN 0.578 nan 8.300 nan 0.000 0.463 118 A N 1.136 124.107 122.820 0.253 0.000 2.479 118 A HA 0.826 5.146 4.320 -0.000 0.000 0.296 118 A C -0.149 177.515 177.584 0.133 0.000 1.121 118 A CA -0.456 51.675 52.037 0.157 0.000 0.743 118 A CB 1.180 20.239 19.000 0.098 0.000 1.323 118 A HN 0.882 nan 8.150 nan 0.000 0.415 119 G N -0.699 108.175 108.800 0.123 0.000 2.539 119 G HA2 0.425 4.385 3.960 -0.000 0.000 0.258 119 G HA3 0.425 4.385 3.960 -0.000 0.000 0.258 119 G C 0.860 175.723 174.900 -0.061 0.000 1.202 119 G CA 0.118 45.296 45.100 0.130 0.000 0.851 119 G HN 0.837 nan 8.290 nan 0.000 0.556 120 V N 0.641 120.464 119.914 -0.151 0.000 2.332 120 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 120 V C 1.349 177.160 176.094 -0.471 0.000 1.055 120 V CA 2.620 64.751 62.300 -0.280 0.000 1.038 120 V CB -0.934 30.773 31.823 -0.192 0.000 0.651 120 V HN 0.920 nan 8.190 nan 0.000 0.450 121 Q N -1.418 117.840 119.800 -0.904 0.000 2.738 121 Q HA 0.450 4.790 4.340 -0.000 0.000 0.301 121 Q C -1.109 174.443 176.000 -0.746 0.000 0.901 121 Q CA -0.551 54.825 55.803 -0.710 0.000 0.756 121 Q CB 1.799 30.113 28.738 -0.707 0.000 1.463 121 Q HN 0.206 nan 8.270 nan 0.000 0.432 122 S N -0.177 115.272 115.700 -0.418 0.000 2.578 122 S HA 0.329 4.799 4.470 -0.000 0.000 0.283 122 S C 0.806 175.306 174.600 -0.166 0.000 1.195 122 S CA -0.036 58.037 58.200 -0.211 0.000 1.050 122 S CB 1.489 64.622 63.200 -0.111 0.000 1.012 122 S HN 0.821 nan 8.310 nan 0.000 0.511 123 S N 1.044 116.799 115.700 0.093 0.000 2.423 123 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 123 S C 1.207 175.822 174.600 0.025 0.000 1.014 123 S CA 1.123 59.441 58.200 0.197 0.000 0.965 123 S CB -0.779 62.590 63.200 0.281 0.000 0.785 123 S HN 0.882 nan 8.310 nan 0.000 0.495 124 D N 1.539 121.916 120.400 -0.038 0.000 2.113 124 D HA -0.089 4.551 4.640 -0.000 0.000 0.206 124 D C 1.895 178.080 176.300 -0.191 0.000 0.979 124 D CA 1.042 54.981 54.000 -0.101 0.000 0.862 124 D CB -0.713 40.037 40.800 -0.083 0.000 1.013 124 D HN 0.294 nan 8.370 nan 0.000 0.455 125 Q N -0.169 119.447 119.800 -0.308 0.000 2.402 125 Q HA 0.376 4.716 4.340 -0.000 0.000 0.206 125 Q C 0.797 176.443 176.000 -0.589 0.000 0.919 125 Q CA 0.844 56.319 55.803 -0.547 0.000 0.923 125 Q CB -0.006 28.174 28.738 -0.931 0.000 1.048 125 Q HN 0.519 nan 8.270 nan 0.000 0.515 126 A N 0.720 123.285 122.820 -0.425 0.000 2.687 126 A HA -0.267 4.053 4.320 -0.000 0.000 0.299 126 A C 0.418 177.862 177.584 -0.233 0.000 1.497 126 A CA 0.947 52.798 52.037 -0.310 0.000 0.751 126 A CB -2.438 16.436 19.000 -0.210 0.000 1.048 126 A HN 0.518 nan 8.150 nan 0.000 0.464 127 Y N -0.729 119.504 120.300 -0.113 0.000 2.242 127 Y HA 0.141 4.691 4.550 0.000 0.000 0.291 127 Y C 2.025 177.862 175.900 -0.105 0.000 1.137 127 Y CA 1.161 59.208 58.100 -0.088 0.000 1.181 127 Y CB -0.009 38.411 38.460 -0.066 0.000 0.989 127 Y HN 1.612 nan 8.280 nan 0.000 0.527 128 A N -0.025 122.800 122.820 0.008 0.000 2.791 128 A HA -0.243 4.077 4.320 -0.000 0.000 0.292 128 A C 1.145 178.718 177.584 -0.018 0.000 1.487 128 A CA 1.048 53.045 52.037 -0.066 0.000 0.760 128 A CB -1.971 16.977 19.000 -0.087 0.000 1.031 128 A HN 0.413 nan 8.150 nan 0.000 0.503 129 S N -2.745 112.964 115.700 0.015 0.000 2.692 129 S HA 0.058 4.528 4.470 -0.000 0.000 0.269 129 S C 1.634 176.220 174.600 -0.024 0.000 1.080 129 S CA 0.746 58.939 58.200 -0.013 0.000 1.058 129 S CB 0.158 63.338 63.200 -0.032 0.000 0.982 129 S HN 0.711 nan 8.310 nan 0.000 0.534 130 T N 2.122 116.678 114.554 0.004 0.000 2.737 130 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 130 T C 2.057 176.757 174.700 -0.001 0.000 1.038 130 T CA 1.671 63.776 62.100 0.007 0.000 1.144 130 T CB -0.735 68.157 68.868 0.040 0.000 0.866 130 T HN 0.502 nan 8.240 nan 0.000 0.434 131 G N 1.714 110.513 108.800 -0.001 0.000 2.418 131 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 131 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 131 G C 1.387 176.271 174.900 -0.026 0.000 1.158 131 G CA 0.376 45.479 45.100 0.006 0.000 0.771 131 G HN 0.384 nan 8.290 nan 0.000 0.545 132 I N 1.420 121.958 120.570 -0.053 0.000 2.676 132 I HA -0.051 4.119 4.170 -0.000 0.000 0.259 132 I C 2.801 178.811 176.117 -0.178 0.000 1.194 132 I CA 1.176 62.398 61.300 -0.131 0.000 1.473 132 I CB -0.626 37.311 38.000 -0.105 0.000 1.096 132 I HN 0.265 nan 8.210 nan 0.000 0.443 133 S N 0.777 116.411 115.700 -0.109 0.000 2.368 133 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 133 S C 2.234 176.806 174.600 -0.045 0.000 1.029 133 S CA 1.125 59.259 58.200 -0.109 0.000 0.988 133 S CB -0.179 63.005 63.200 -0.027 0.000 0.838 133 S HN 0.200 nan 8.310 nan 0.000 0.462 134 V N 2.457 122.371 119.914 0.000 0.000 2.282 134 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 134 V C 2.968 179.012 176.094 -0.083 0.000 1.057 134 V CA 1.995 64.293 62.300 -0.004 0.000 1.032 134 V CB -1.493 30.307 31.823 -0.038 0.000 0.645 134 V HN 0.648 nan 8.190 nan 0.000 0.447 135 A N -0.828 121.917 122.820 -0.125 0.000 1.940 135 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 135 A C 2.556 180.044 177.584 -0.160 0.000 1.176 135 A CA 2.325 54.282 52.037 -0.133 0.000 0.631 135 A CB -0.716 18.121 19.000 -0.272 0.000 0.814 135 A HN 0.520 nan 8.150 nan 0.000 0.446 136 S N -1.695 113.855 115.700 -0.251 0.000 2.355 136 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 136 S C 1.907 176.385 174.600 -0.204 0.000 1.031 136 S CA 1.415 59.461 58.200 -0.256 0.000 0.993 136 S CB -0.538 62.432 63.200 -0.383 0.000 0.859 136 S HN 0.638 nan 8.310 nan 0.000 0.453 137 Y N 1.215 121.450 120.300 -0.108 0.000 2.200 137 Y HA 0.076 4.626 4.550 -0.000 0.000 0.290 137 Y C 2.206 178.029 175.900 -0.129 0.000 1.137 137 Y CA 1.008 59.045 58.100 -0.104 0.000 1.163 137 Y CB -0.141 38.252 38.460 -0.112 0.000 0.988 137 Y HN 0.214 nan 8.280 nan 0.000 0.518 138 L N -0.008 121.174 121.223 -0.068 0.000 2.376 138 L HA -0.154 4.186 4.340 -0.000 0.000 0.219 138 L C 0.613 177.446 176.870 -0.062 0.000 1.133 138 L CA 0.687 55.371 54.840 -0.261 0.000 0.816 138 L CB -0.448 41.151 42.059 -0.766 0.000 0.933 138 L HN 0.371 nan 8.230 nan 0.000 0.449 139 N N -0.737 117.991 118.700 0.047 0.000 2.738 139 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 139 N C -1.079 174.667 175.510 0.393 0.000 1.047 139 N CA 0.327 53.480 53.050 0.171 0.000 0.707 139 N CB -0.855 37.719 38.487 0.145 0.000 0.937 139 N HN 0.160 nan 8.380 nan 0.000 0.545 140 W N -0.123 121.234 121.300 0.094 0.000 2.509 140 W HA 0.512 5.172 4.660 -0.000 0.000 0.351 140 W C -1.756 174.887 176.519 0.207 0.000 1.107 140 W CA -2.095 55.317 57.345 0.112 0.000 1.264 140 W CB -0.190 29.324 29.460 0.089 0.000 1.312 140 W HN 0.032 nan 8.180 nan 0.000 0.608 141 P HA 0.031 nan 4.420 nan 0.000 0.268 141 P C -0.610 176.821 177.300 0.218 0.000 1.208 141 P CA 0.843 64.013 63.100 0.117 0.000 0.777 141 P CB 0.421 32.124 31.700 0.005 0.000 0.875 142 H N -0.242 118.880 119.070 0.086 0.000 3.079 142 H HA 0.794 5.350 4.556 -0.000 0.000 0.356 142 H C -1.802 173.554 175.328 0.048 0.000 1.221 142 H CA -1.319 54.779 56.048 0.084 0.000 1.185 142 H CB 1.128 30.942 29.762 0.087 0.000 1.882 142 H HN 0.453 nan 8.280 nan 0.000 0.543 143 A N 1.257 124.159 122.820 0.136 0.000 2.449 143 A HA 0.810 5.130 4.320 -0.000 0.000 0.302 143 A C -1.041 176.592 177.584 0.081 0.000 1.048 143 A CA -0.228 51.850 52.037 0.068 0.000 0.708 143 A CB 1.806 20.818 19.000 0.020 0.000 1.274 143 A HN 1.080 nan 8.150 nan 0.000 0.410 144 A N 0.457 123.314 122.820 0.062 0.000 2.340 144 A HA 0.728 5.048 4.320 -0.000 0.000 0.331 144 A C 0.129 177.723 177.584 0.016 0.000 1.140 144 A CA 0.024 52.084 52.037 0.038 0.000 0.801 144 A CB 0.600 19.622 19.000 0.035 0.000 1.234 144 A HN 2.141 nan 8.150 nan 0.000 0.469 145 V N 0.579 120.497 119.914 0.008 0.000 6.356 145 V HA -0.177 3.943 4.120 -0.000 0.000 0.325 145 V C 0.040 176.132 176.094 -0.003 0.000 0.504 145 V CA 0.530 62.836 62.300 0.009 0.000 0.668 145 V CB -2.666 29.163 31.823 0.010 0.000 0.306 145 V HN 0.816 nan 8.190 nan 0.000 0.878 146 V N 1.070 120.973 119.914 -0.018 0.000 2.432 146 V HA 0.654 4.774 4.120 -0.000 0.000 0.271 146 V C 1.173 177.239 176.094 -0.048 0.000 1.046 146 V CA 0.821 63.096 62.300 -0.041 0.000 0.945 146 V CB 1.486 33.262 31.823 -0.078 0.000 0.992 146 V HN 0.882 nan 8.190 nan 0.000 0.471 147 A N 4.013 126.809 122.820 -0.040 0.000 2.390 147 A HA 0.413 4.733 4.320 -0.000 0.000 0.232 147 A C 0.385 177.948 177.584 -0.035 0.000 1.233 147 A CA 0.243 52.254 52.037 -0.045 0.000 0.907 147 A CB 0.065 19.042 19.000 -0.037 0.000 0.967 147 A HN 0.826 nan 8.150 nan 0.000 0.512 148 D N -1.621 118.761 120.400 -0.031 0.000 2.769 148 D HA 0.460 5.100 4.640 -0.000 0.000 0.219 148 D C -1.806 174.487 176.300 -0.012 0.000 1.245 148 D CA -0.257 53.734 54.000 -0.014 0.000 0.801 148 D CB 1.434 42.232 40.800 -0.003 0.000 1.598 148 D HN 0.027 nan 8.370 nan 0.000 0.485 149 L N 2.623 123.850 121.223 0.006 0.000 2.439 149 L HA 0.516 4.856 4.340 -0.000 0.000 0.270 149 L C -1.524 175.394 176.870 0.081 0.000 0.972 149 L CA -0.141 54.717 54.840 0.031 0.000 0.836 149 L CB 1.748 43.809 42.059 0.004 0.000 1.255 149 L HN 0.480 nan 8.230 nan 0.000 0.404 150 Q N 4.852 124.709 119.800 0.095 0.000 2.347 150 Q HA 0.555 4.895 4.340 -0.000 0.000 0.262 150 Q C -1.842 174.269 176.000 0.186 0.000 0.980 150 Q CA -0.383 55.484 55.803 0.108 0.000 0.867 150 Q CB 2.179 30.955 28.738 0.063 0.000 1.242 150 Q HN 0.565 nan 8.270 nan 0.000 0.453 151 Y N 0.537 120.866 120.300 0.048 0.000 2.436 151 Y HA 0.525 5.075 4.550 -0.000 0.000 0.327 151 Y C -1.742 174.189 175.900 0.052 0.000 1.138 151 Y CA -0.578 57.557 58.100 0.057 0.000 1.042 151 Y CB 0.835 39.354 38.460 0.099 0.000 1.302 151 Y HN 0.451 nan 8.280 nan 0.000 0.439 152 K N 5.584 125.500 120.400 -0.808 0.000 2.324 152 K HA 0.791 5.111 4.320 -0.000 0.000 0.253 152 K C -3.274 172.737 176.600 -0.982 0.000 0.932 152 K CA -2.199 53.696 56.287 -0.653 0.000 0.799 152 K CB 1.194 33.519 32.500 -0.291 0.000 1.154 152 K HN 0.465 nan 8.250 nan 0.000 0.425 153 P HA 0.078 nan 4.420 nan 0.000 0.263 153 P C 1.018 178.206 177.300 -0.187 0.000 1.175 153 P CA 2.162 65.122 63.100 -0.234 0.000 0.761 153 P CB 0.713 32.377 31.700 -0.061 0.000 0.794 154 G N 1.527 110.293 108.800 -0.056 0.000 2.179 154 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 154 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 154 G C 0.005 174.875 174.900 -0.050 0.000 0.977 154 G CA -0.156 44.924 45.100 -0.034 0.000 0.641 154 G HN 0.492 nan 8.290 nan 0.000 0.533 155 D N -0.145 120.195 120.400 -0.100 0.000 2.313 155 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 155 D C 1.534 177.865 176.300 0.053 0.000 1.094 155 D CA -0.210 53.763 54.000 -0.045 0.000 0.925 155 D CB 0.562 41.300 40.800 -0.103 0.000 1.188 155 D HN 0.217 nan 8.370 nan 0.000 0.430 156 N N 0.930 119.645 118.700 0.025 0.000 2.336 156 N HA -0.062 4.678 4.740 -0.000 0.000 0.189 156 N C -0.292 175.235 175.510 0.030 0.000 1.113 156 N CA 0.266 53.326 53.050 0.017 0.000 0.858 156 N CB 0.448 38.931 38.487 -0.008 0.000 0.970 156 N HN 0.093 nan 8.380 nan 0.000 0.471 157 K N -0.261 120.178 120.400 0.065 0.000 2.508 157 K HA 0.747 5.067 4.320 -0.000 0.000 0.260 157 K C -1.643 175.044 176.600 0.146 0.000 0.949 157 K CA -0.640 55.688 56.287 0.069 0.000 0.834 157 K CB 2.467 34.989 32.500 0.038 0.000 1.365 157 K HN 0.152 nan 8.250 nan 0.000 0.437 158 A N 1.059 123.960 122.820 0.135 0.000 2.532 158 A HA 0.813 5.133 4.320 -0.000 0.000 0.290 158 A C -1.510 176.131 177.584 0.094 0.000 1.143 158 A CA -0.678 51.470 52.037 0.184 0.000 0.728 158 A CB 1.691 20.814 19.000 0.205 0.000 1.317 158 A HN 0.331 nan 8.150 nan 0.000 0.414 159 V N 1.698 121.665 119.914 0.087 0.000 2.483 159 V HA 0.511 4.631 4.120 -0.000 0.000 0.297 159 V C -0.402 175.716 176.094 0.040 0.000 1.027 159 V CA -0.201 62.128 62.300 0.048 0.000 0.855 159 V CB 1.130 32.976 31.823 0.037 0.000 0.995 159 V HN 0.874 nan 8.190 nan 0.000 0.424 160 I N 2.270 122.852 120.570 0.021 0.000 3.023 160 I HA 0.781 4.951 4.170 -0.000 0.000 0.312 160 I C -0.352 175.766 176.117 0.001 0.000 1.056 160 I CA -1.074 60.230 61.300 0.007 0.000 1.033 160 I CB 2.054 40.051 38.000 -0.006 0.000 1.233 160 I HN 0.414 nan 8.210 nan 0.000 0.462 161 R N 2.407 122.904 120.500 -0.005 0.000 2.437 161 R HA 0.552 4.892 4.340 -0.000 0.000 0.310 161 R C -1.018 175.275 176.300 -0.011 0.000 0.955 161 R CA -0.835 55.261 56.100 -0.006 0.000 0.851 161 R CB 2.083 32.380 30.300 -0.005 0.000 1.161 161 R HN 0.594 nan 8.270 nan 0.000 0.446 162 R N 1.295 121.791 120.500 -0.008 0.000 2.308 162 R HA 0.082 4.422 4.340 -0.000 0.000 0.305 162 R C -0.228 176.068 176.300 -0.007 0.000 1.053 162 R CA -0.298 55.798 56.100 -0.006 0.000 0.957 162 R CB 1.103 31.401 30.300 -0.003 0.000 1.022 162 R HN 0.515 nan 8.270 nan 0.000 0.461 163 E N 4.519 124.715 120.200 -0.007 0.000 2.089 163 E HA 0.148 4.498 4.350 -0.000 0.000 0.284 163 E C -0.687 175.913 176.600 -0.001 0.000 1.023 163 E CA -0.314 56.082 56.400 -0.007 0.000 0.819 163 E CB 0.541 30.234 29.700 -0.012 0.000 1.076 163 E HN 0.378 nan 8.360 nan 0.000 0.396 164 L N 3.033 124.256 121.223 -0.001 0.000 2.400 164 L HA 0.337 4.677 4.340 -0.000 0.000 0.264 164 L C 0.294 177.165 176.870 0.002 0.000 1.061 164 L CA -1.090 53.751 54.840 0.001 0.000 0.799 164 L CB 0.790 42.849 42.059 0.000 0.000 1.240 164 L HN 0.515 nan 8.230 nan 0.000 0.461 165 E N 0.726 120.928 120.200 0.003 0.000 2.529 165 E HA 0.213 4.562 4.350 -0.000 0.000 0.259 165 E C 0.832 177.433 176.600 0.002 0.000 0.966 165 E CA 1.385 57.787 56.400 0.004 0.000 0.937 165 E CB 0.157 29.859 29.700 0.004 0.000 0.923 165 E HN 0.777 nan 8.360 nan 0.000 0.468 166 G N 1.785 110.585 108.800 0.001 0.000 2.234 166 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 166 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 166 G C 1.016 175.915 174.900 -0.002 0.000 0.997 166 G CA 0.145 45.245 45.100 0.000 0.000 0.623 166 G HN 1.439 nan 8.290 nan 0.000 0.514 167 G N -0.516 108.283 108.800 -0.003 0.000 2.232 167 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.226 167 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.226 167 G C 0.581 175.478 174.900 -0.006 0.000 0.996 167 G CA 1.029 46.125 45.100 -0.006 0.000 0.626 167 G HN 1.754 nan 8.290 nan 0.000 0.509 168 M N 1.784 121.382 119.600 -0.004 0.000 2.250 168 M HA 0.550 5.030 4.480 -0.000 0.000 0.337 168 M C 0.033 176.330 176.300 -0.004 0.000 1.161 168 M CA 0.381 55.679 55.300 -0.003 0.000 1.088 168 M CB 0.257 32.855 32.600 -0.002 0.000 1.639 168 M HN 0.207 nan 8.290 nan 0.000 0.447 169 L N 4.152 125.372 121.223 -0.004 0.000 2.331 169 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 169 L C -0.439 176.429 176.870 -0.003 0.000 1.022 169 L CA -0.653 54.184 54.840 -0.005 0.000 0.812 169 L CB 1.781 43.837 42.059 -0.005 0.000 1.257 169 L HN 0.691 nan 8.230 nan 0.000 0.435 170 Q N 2.157 121.955 119.800 -0.003 0.000 2.321 170 Q HA 0.279 4.619 4.340 -0.000 0.000 0.270 170 Q C -1.190 174.808 176.000 -0.003 0.000 1.032 170 Q CA -0.606 55.196 55.803 -0.003 0.000 0.784 170 Q CB 2.327 31.064 28.738 -0.003 0.000 1.264 170 Q HN 0.603 nan 8.270 nan 0.000 0.448 171 E N 2.560 122.759 120.200 -0.001 0.000 2.313 171 E HA 0.432 4.782 4.350 -0.000 0.000 0.276 171 E C -1.421 175.178 176.600 -0.001 0.000 1.031 171 E CA -0.474 55.926 56.400 0.000 0.000 0.857 171 E CB 1.140 30.841 29.700 0.002 0.000 1.040 171 E HN 0.392 nan 8.360 nan 0.000 0.408 172 V N 4.068 123.982 119.914 -0.000 0.000 2.733 172 V HA 0.221 4.341 4.120 -0.000 0.000 0.306 172 V C -0.608 175.487 176.094 0.001 0.000 1.084 172 V CA -0.891 61.407 62.300 -0.003 0.000 0.905 172 V CB 1.796 33.614 31.823 -0.009 0.000 1.010 172 V HN 0.753 nan 8.190 nan 0.000 0.424 173 E N 3.682 123.882 120.200 -0.000 0.000 2.197 173 E HA 0.674 5.024 4.350 -0.000 0.000 0.281 173 E C -1.403 175.196 176.600 -0.003 0.000 0.995 173 E CA -0.494 55.910 56.400 0.005 0.000 0.808 173 E CB 1.861 31.563 29.700 0.004 0.000 1.093 173 E HN 0.691 nan 8.360 nan 0.000 0.394 174 I N 4.011 124.583 120.570 0.003 0.000 2.533 174 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 174 I C -0.741 175.371 176.117 -0.009 0.000 1.056 174 I CA -0.688 60.606 61.300 -0.011 0.000 1.057 174 I CB 1.520 39.515 38.000 -0.008 0.000 1.240 174 I HN 0.585 nan 8.210 nan 0.000 0.423 175 N N 5.568 124.251 118.700 -0.028 0.000 2.441 175 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 175 N C -1.109 174.359 175.510 -0.071 0.000 1.242 175 N CA -0.296 52.730 53.050 -0.041 0.000 0.898 175 N CB 0.731 39.186 38.487 -0.054 0.000 1.100 175 N HN 0.426 nan 8.380 nan 0.000 0.443 176 C N 1.555 120.804 119.300 -0.086 0.000 2.529 176 C HA 0.510 4.970 4.460 -0.000 0.000 0.329 176 C C -1.996 172.837 174.990 -0.261 0.000 1.194 176 C CA -1.236 57.686 59.018 -0.159 0.000 1.779 176 C CB 1.249 28.972 27.740 -0.028 0.000 2.322 176 C HN 0.626 nan 8.230 nan 0.000 0.500 177 P HA 0.414 nan 4.420 nan 0.000 0.271 177 P C -0.871 175.968 177.300 -0.769 0.000 1.216 177 P CA 0.353 62.983 63.100 -0.783 0.000 0.776 177 P CB 0.770 31.599 31.700 -1.452 0.000 0.881 178 A N 2.487 125.114 122.820 -0.321 0.000 2.479 178 A HA 0.624 4.944 4.320 -0.000 0.000 0.296 178 A C -0.967 176.851 177.584 0.391 0.000 1.121 178 A CA -0.700 51.384 52.037 0.079 0.000 0.743 178 A CB 1.562 20.585 19.000 0.039 0.000 1.323 178 A HN 0.309 nan 8.150 nan 0.000 0.415 179 V N 1.475 121.653 119.914 0.441 0.000 2.398 179 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 179 V C -0.460 175.790 176.094 0.261 0.000 1.026 179 V CA -0.170 62.344 62.300 0.357 0.000 0.868 179 V CB 0.943 32.925 31.823 0.265 0.000 0.982 179 V HN 0.667 nan 8.190 nan 0.000 0.443 180 L N 4.423 125.791 121.223 0.243 0.000 2.365 180 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 180 L C 0.236 177.152 176.870 0.075 0.000 1.000 180 L CA -0.507 54.400 54.840 0.112 0.000 0.819 180 L CB 2.468 44.520 42.059 -0.013 0.000 1.284 180 L HN 0.744 nan 8.230 nan 0.000 0.418 181 T N 0.540 115.118 114.554 0.039 0.000 2.795 181 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 181 T C -0.279 174.419 174.700 -0.003 0.000 0.980 181 T CA -0.689 61.425 62.100 0.024 0.000 1.012 181 T CB 1.119 69.995 68.868 0.013 0.000 0.936 181 T HN 0.209 nan 8.240 nan 0.000 0.457 182 I N 2.917 123.502 120.570 0.024 0.000 2.336 182 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 182 I C 0.291 176.492 176.117 0.140 0.000 0.991 182 I CA -0.642 60.666 61.300 0.014 0.000 1.227 182 I CB 1.286 39.274 38.000 -0.020 0.000 1.366 182 I HN 0.782 nan 8.210 nan 0.000 0.466 183 Q N 5.307 125.142 119.800 0.058 0.000 2.259 183 Q HA 0.423 4.763 4.340 -0.000 0.000 0.246 183 Q C -0.681 175.175 176.000 -0.239 0.000 0.920 183 Q CA -0.400 55.440 55.803 0.062 0.000 0.895 183 Q CB 1.120 29.867 28.738 0.015 0.000 1.220 183 Q HN 0.494 nan 8.270 nan 0.000 0.439 184 L N 2.928 123.855 121.223 -0.495 0.000 2.615 184 L HA 0.091 4.431 4.340 -0.000 0.000 0.284 184 L C 1.294 177.636 176.870 -0.881 0.000 1.237 184 L CA 1.084 55.199 54.840 -1.208 0.000 0.905 184 L CB -0.332 41.142 42.059 -0.974 0.000 1.149 184 L HN 1.077 nan 8.230 nan 0.000 0.499 185 G N 2.756 110.878 108.800 -1.129 0.000 2.175 185 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 185 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 185 G C 0.751 175.574 174.900 -0.128 0.000 0.982 185 G CA 0.318 45.205 45.100 -0.355 0.000 0.641 185 G HN 0.722 nan 8.290 nan 0.000 0.527 186 I N 0.816 121.310 120.570 -0.127 0.000 2.454 186 I HA -0.013 4.157 4.170 -0.000 0.000 0.254 186 I C 1.101 177.268 176.117 0.084 0.000 1.156 186 I CA 2.091 63.387 61.300 -0.007 0.000 1.433 186 I CB -0.079 37.915 38.000 -0.011 0.000 1.082 186 I HN 0.673 nan 8.210 nan 0.000 0.432 187 N N -0.471 118.355 118.700 0.209 0.000 3.439 187 N HA 0.238 4.978 4.740 -0.000 0.000 0.313 187 N C -1.145 174.492 175.510 0.210 0.000 1.598 187 N CA -0.947 52.204 53.050 0.169 0.000 0.830 187 N CB 0.595 39.157 38.487 0.125 0.000 1.849 187 N HN -0.141 nan 8.380 nan 0.000 0.598 188 K N 0.065 120.510 120.400 0.076 0.000 2.527 188 K HA 0.501 4.821 4.320 -0.000 0.000 0.240 188 K C -2.651 173.871 176.600 -0.130 0.000 0.989 188 K CA -1.761 54.525 56.287 -0.003 0.000 0.985 188 K CB 0.776 33.291 32.500 0.025 0.000 1.221 188 K HN 0.407 nan 8.250 nan 0.000 0.458 189 P HA -0.037 nan 4.420 nan 0.000 0.266 189 P C -0.830 176.225 177.300 -0.409 0.000 1.195 189 P CA -0.050 62.809 63.100 -0.400 0.000 0.768 189 P CB 0.475 31.787 31.700 -0.647 0.000 0.838 190 R N 2.210 122.525 120.500 -0.309 0.000 2.637 190 R HA 0.358 4.698 4.340 -0.000 0.000 0.269 190 R C -0.839 175.220 176.300 -0.401 0.000 1.089 190 R CA -0.310 55.653 56.100 -0.229 0.000 1.177 190 R CB 0.198 30.440 30.300 -0.098 0.000 1.091 190 R HN 0.330 nan 8.270 nan 0.000 0.540 191 Y N -0.308 119.964 120.300 -0.047 0.000 2.377 191 Y HA 0.457 5.007 4.550 -0.000 0.000 0.339 191 Y C 0.381 176.264 175.900 -0.028 0.000 1.011 191 Y CA -0.767 57.308 58.100 -0.041 0.000 1.093 191 Y CB 2.127 40.565 38.460 -0.038 0.000 1.201 191 Y HN 0.835 nan 8.280 nan 0.000 0.455 192 A N 1.994 124.878 122.820 0.106 0.000 2.407 192 A HA 0.460 4.780 4.320 -0.000 0.000 0.248 192 A C 0.355 177.979 177.584 0.067 0.000 1.082 192 A CA -0.342 51.731 52.037 0.059 0.000 0.785 192 A CB -0.091 18.930 19.000 0.034 0.000 1.020 192 A HN 0.799 nan 8.150 nan 0.000 0.489 193 S N 1.563 117.289 115.700 0.042 0.000 2.634 193 S HA 0.345 4.815 4.470 -0.000 0.000 0.261 193 S C 1.006 175.619 174.600 0.022 0.000 1.271 193 S CA -0.317 57.901 58.200 0.030 0.000 0.985 193 S CB 0.290 63.503 63.200 0.021 0.000 0.968 193 S HN 0.544 nan 8.310 nan 0.000 0.568 194 L N 0.337 121.568 121.223 0.014 0.000 2.056 194 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 194 L C 3.040 179.916 176.870 0.009 0.000 1.078 194 L CA 1.428 56.274 54.840 0.010 0.000 0.749 194 L CB -0.507 41.555 42.059 0.005 0.000 0.901 194 L HN 0.794 nan 8.230 nan 0.000 0.433 195 R N 0.166 120.671 120.500 0.008 0.000 2.096 195 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 195 R C 2.230 178.535 176.300 0.008 0.000 1.139 195 R CA 1.741 57.845 56.100 0.007 0.000 0.952 195 R CB -0.627 29.677 30.300 0.007 0.000 0.854 195 R HN 0.389 nan 8.270 nan 0.000 0.436 196 G N 0.738 109.544 108.800 0.010 0.000 2.421 196 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 196 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 196 G C 1.461 176.367 174.900 0.009 0.000 1.171 196 G CA 1.093 46.199 45.100 0.010 0.000 0.775 196 G HN 0.324 nan 8.290 nan 0.000 0.543 197 I N 0.440 121.017 120.570 0.011 0.000 2.286 197 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 197 I C 2.669 178.789 176.117 0.006 0.000 1.115 197 I CA 1.455 62.761 61.300 0.010 0.000 1.392 197 I CB -0.160 37.847 38.000 0.013 0.000 1.065 197 I HN 0.168 nan 8.210 nan 0.000 0.418 198 K N 1.023 121.427 120.400 0.006 0.000 2.001 198 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 198 K C 2.165 178.766 176.600 0.003 0.000 1.048 198 K CA 1.453 57.742 56.287 0.004 0.000 0.932 198 K CB -0.054 32.448 32.500 0.004 0.000 0.715 198 K HN 0.301 nan 8.250 nan 0.000 0.437 199 Q N -0.294 119.508 119.800 0.004 0.000 2.181 199 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 199 Q C 1.965 177.966 176.000 0.002 0.000 0.980 199 Q CA 1.437 57.242 55.803 0.003 0.000 0.862 199 Q CB -0.100 28.640 28.738 0.003 0.000 0.905 199 Q HN 0.424 nan 8.270 nan 0.000 0.429 200 A N 0.749 123.570 122.820 0.002 0.000 2.014 200 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 200 A C 2.222 179.806 177.584 -0.000 0.000 1.163 200 A CA 1.097 53.135 52.037 0.001 0.000 0.652 200 A CB -0.451 18.549 19.000 0.001 0.000 0.808 200 A HN 0.367 nan 8.150 nan 0.000 0.449 201 A N -0.034 122.786 122.820 0.000 0.000 2.070 201 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 201 A C 2.288 179.871 177.584 -0.001 0.000 1.159 201 A CA 2.153 54.190 52.037 -0.001 0.000 0.656 201 A CB -1.057 17.943 19.000 -0.000 0.000 0.800 201 A HN 0.721 nan 8.150 nan 0.000 0.453 202 T N -2.906 111.648 114.554 -0.000 0.000 3.043 202 T HA 0.114 4.464 4.350 -0.000 0.000 0.263 202 T C 0.882 175.581 174.700 -0.000 0.000 1.094 202 T CA 0.474 62.573 62.100 -0.000 0.000 1.127 202 T CB -0.194 68.675 68.868 0.001 0.000 0.905 202 T HN 0.211 nan 8.240 nan 0.000 0.490 203 K N 3.495 123.895 120.400 -0.001 0.000 2.382 203 K HA 0.279 4.599 4.320 -0.000 0.000 0.275 203 K C -2.379 174.220 176.600 -0.002 0.000 1.009 203 K CA -1.797 54.490 56.287 -0.001 0.000 0.970 203 K CB 0.283 32.782 32.500 -0.001 0.000 0.934 203 K HN 0.237 nan 8.250 nan 0.000 0.479 204 P HA 0.027 nan 4.420 nan 0.000 0.267 204 P C -0.641 176.658 177.300 -0.002 0.000 1.205 204 P CA 0.295 63.395 63.100 -0.001 0.000 0.765 204 P CB 0.414 32.114 31.700 0.000 0.000 0.828 205 I N 3.264 123.833 120.570 -0.003 0.000 2.304 205 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 205 I C 0.852 176.969 176.117 0.000 0.000 1.018 205 I CA -0.517 60.781 61.300 -0.004 0.000 1.260 205 I CB 0.668 38.662 38.000 -0.009 0.000 1.390 205 I HN 0.239 nan 8.210 nan 0.000 0.475 206 E N 6.288 126.489 120.200 0.002 0.000 2.290 206 E HA 0.125 4.475 4.350 -0.000 0.000 0.277 206 E C -0.434 176.173 176.600 0.011 0.000 1.035 206 E CA -0.196 56.207 56.400 0.006 0.000 0.873 206 E CB 0.919 30.622 29.700 0.005 0.000 1.029 206 E HN 0.466 nan 8.360 nan 0.000 0.419 207 E N 2.755 122.965 120.200 0.015 0.000 2.197 207 E HA 0.296 4.646 4.350 -0.000 0.000 0.281 207 E C -1.316 175.300 176.600 0.026 0.000 0.995 207 E CA -0.622 55.794 56.400 0.027 0.000 0.808 207 E CB 1.176 30.895 29.700 0.031 0.000 1.093 207 E HN 0.183 nan 8.360 nan 0.000 0.394 208 V N 3.941 123.876 119.914 0.035 0.000 2.540 208 V HA 0.252 4.372 4.120 -0.000 0.000 0.302 208 V C 0.016 176.126 176.094 0.026 0.000 1.035 208 V CA -0.646 61.667 62.300 0.022 0.000 0.873 208 V CB 1.724 33.556 31.823 0.015 0.000 0.992 208 V HN 0.830 nan 8.190 nan 0.000 0.428 209 S N 4.677 120.381 115.700 0.006 0.000 2.693 209 S HA 0.543 5.013 4.470 -0.000 0.000 0.276 209 S C 1.012 175.593 174.600 -0.033 0.000 1.192 209 S CA -0.685 57.507 58.200 -0.012 0.000 0.994 209 S CB 1.063 64.250 63.200 -0.021 0.000 1.012 209 S HN 0.493 nan 8.310 nan 0.000 0.550 210 L N 0.729 121.915 121.223 -0.062 0.000 2.083 210 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 210 L C 3.027 179.861 176.870 -0.061 0.000 1.083 210 L CA 1.557 56.353 54.840 -0.074 0.000 0.752 210 L CB -1.051 40.944 42.059 -0.108 0.000 0.899 210 L HN 0.932 nan 8.230 nan 0.000 0.433 211 A N -0.055 122.733 122.820 -0.054 0.000 1.902 211 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 211 A C 1.889 179.451 177.584 -0.036 0.000 1.181 211 A CA 1.863 53.873 52.037 -0.044 0.000 0.623 211 A CB -0.534 18.443 19.000 -0.039 0.000 0.818 211 A HN 0.362 nan 8.150 nan 0.000 0.443 212 D N 0.234 120.616 120.400 -0.030 0.000 2.228 212 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 212 D C 1.494 177.778 176.300 -0.028 0.000 0.988 212 D CA 1.712 55.698 54.000 -0.024 0.000 0.864 212 D CB -0.334 40.456 40.800 -0.016 0.000 0.928 212 D HN 0.774 nan 8.370 nan 0.000 0.469 213 I N -4.533 116.015 120.570 -0.037 0.000 3.927 213 I HA 0.415 4.585 4.170 -0.000 0.000 0.332 213 I C 0.858 176.944 176.117 -0.052 0.000 1.485 213 I CA -0.088 61.186 61.300 -0.044 0.000 1.131 213 I CB 0.183 38.153 38.000 -0.051 0.000 1.092 213 I HN -0.083 nan 8.210 nan 0.000 0.410 214 G N 2.361 111.133 108.800 -0.047 0.000 2.246 214 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.273 214 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.273 214 G C -0.286 174.578 174.900 -0.060 0.000 1.055 214 G CA 0.381 45.452 45.100 -0.048 0.000 0.851 214 G HN 0.468 nan 8.290 nan 0.000 0.500 215 L N -0.383 120.799 121.223 -0.069 0.000 2.286 215 L HA 0.893 5.233 4.340 -0.000 0.000 0.265 215 L C 0.679 177.502 176.870 -0.079 0.000 1.012 215 L CA -0.514 54.277 54.840 -0.081 0.000 0.818 215 L CB 2.215 44.215 42.059 -0.099 0.000 1.337 215 L HN 0.441 nan 8.230 nan 0.000 0.438 216 S N -0.802 114.848 115.700 -0.083 0.000 2.697 216 S HA 0.625 5.095 4.470 -0.000 0.000 0.289 216 S C 0.649 175.191 174.600 -0.098 0.000 1.149 216 S CA -0.152 57.997 58.200 -0.083 0.000 0.850 216 S CB 1.478 64.638 63.200 -0.066 0.000 1.151 216 S HN 0.745 nan 8.310 nan 0.000 0.491 217 A N 1.430 124.190 122.820 -0.100 0.000 1.944 217 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 217 A C 2.220 179.751 177.584 -0.088 0.000 1.237 217 A CA 3.105 55.080 52.037 -0.104 0.000 0.668 217 A CB -2.401 nan 19.000 nan 0.000 0.830 217 A HN 1.487 nan 8.150 nan 0.000 0.471 218 N N -0.377 118.280 118.700 -0.071 0.000 2.512 218 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 218 N C 1.341 176.814 175.510 -0.061 0.000 1.073 218 N CA 1.384 54.399 53.050 -0.058 0.000 0.911 218 N CB -0.606 nan 38.487 nan 0.000 0.964 218 N HN 0.672 nan 8.380 nan 0.000 0.447 219 D N -0.538 119.817 120.400 -0.075 0.000 2.333 219 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 219 D C 0.985 177.231 176.300 -0.090 0.000 0.984 219 D CA 0.969 54.919 54.000 -0.083 0.000 0.873 219 D CB 0.464 41.205 40.800 -0.099 0.000 0.935 219 D HN 0.576 nan 8.370 nan 0.000 0.521 220 V N -3.866 115.992 119.914 -0.093 0.000 3.156 220 V HA 0.889 5.009 4.120 -0.000 0.000 0.311 220 V C 0.250 176.293 176.094 -0.085 0.000 1.208 220 V CA -0.117 62.124 62.300 -0.099 0.000 1.063 220 V CB 1.416 33.158 31.823 -0.136 0.000 1.098 220 V HN 0.272 nan 8.190 nan 0.000 0.452 221 G N -0.492 108.263 108.800 -0.075 0.000 2.710 221 G HA2 0.308 4.268 3.960 -0.000 0.000 0.668 221 G HA3 0.308 4.268 3.960 -0.000 0.000 0.668 221 G C 0.652 175.537 174.900 -0.024 0.000 1.320 221 G CA 0.108 45.176 45.100 -0.054 0.000 0.860 221 G HN 2.218 nan 8.290 nan 0.000 0.538 222 A N -0.497 122.319 122.820 -0.007 0.000 2.024 222 A HA 0.281 4.601 4.320 -0.000 0.000 0.220 222 A C 2.879 180.460 177.584 -0.006 0.000 1.164 222 A CA 3.231 55.270 52.037 0.003 0.000 0.643 222 A CB -0.755 18.256 19.000 0.018 0.000 0.806 222 A HN 2.463 nan 8.150 nan 0.000 0.451 223 A N -1.557 121.255 122.820 -0.013 0.000 2.067 223 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 223 A C 1.871 179.444 177.584 -0.018 0.000 1.158 223 A CA 1.293 53.322 52.037 -0.014 0.000 0.661 223 A CB -0.175 18.814 19.000 -0.018 0.000 0.801 223 A HN 0.431 nan 8.150 nan 0.000 0.452 224 Q N 0.024 119.810 119.800 -0.024 0.000 2.319 224 Q HA 0.271 4.611 4.340 -0.000 0.000 0.202 224 Q C 0.922 176.910 176.000 -0.020 0.000 0.896 224 Q CA 0.647 56.435 55.803 -0.024 0.000 0.942 224 Q CB -0.552 28.165 28.738 -0.035 0.000 1.083 224 Q HN 0.673 nan 8.270 nan 0.000 0.510 225 S N 0.288 115.976 115.700 -0.021 0.000 2.593 225 S HA 0.254 4.724 4.470 -0.000 0.000 0.269 225 S C 0.930 175.514 174.600 -0.026 0.000 1.334 225 S CA -0.201 57.983 58.200 -0.028 0.000 1.015 225 S CB 0.429 63.611 63.200 -0.029 0.000 0.912 225 S HN -0.072 nan 8.310 nan 0.000 0.541 226 M N 1.464 121.040 119.600 -0.040 0.000 2.618 226 M HA 0.291 4.771 4.480 -0.000 0.000 0.240 226 M C 0.926 177.207 176.300 -0.031 0.000 1.123 226 M CA -0.046 55.233 55.300 -0.036 0.000 1.060 226 M CB -1.369 31.201 32.600 -0.051 0.000 1.535 226 M HN 0.889 nan 8.290 nan 0.000 0.507 227 S N -0.021 115.662 115.700 -0.028 0.000 2.550 227 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 227 S C -0.444 174.156 174.600 0.001 0.000 1.145 227 S CA -0.958 57.236 58.200 -0.011 0.000 0.852 227 S CB 1.904 65.097 63.200 -0.012 0.000 1.119 227 S HN 0.183 nan 8.310 nan 0.000 0.465 228 R N 2.136 122.644 120.500 0.013 0.000 2.439 228 R HA 0.633 4.973 4.340 -0.000 0.000 0.310 228 R C -1.378 174.942 176.300 0.034 0.000 0.955 228 R CA -0.477 55.636 56.100 0.021 0.000 0.853 228 R CB 1.166 31.477 30.300 0.018 0.000 1.171 228 R HN 0.489 nan 8.270 nan 0.000 0.449 229 V N 6.373 126.313 119.914 0.043 0.000 2.493 229 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 229 V C 1.460 177.586 176.094 0.053 0.000 1.016 229 V CA 0.531 62.864 62.300 0.054 0.000 1.097 229 V CB 0.887 32.747 31.823 0.060 0.000 0.947 229 V HN 0.859 nan 8.190 nan 0.000 0.479 230 R N 3.451 123.987 120.500 0.060 0.000 2.090 230 R HA 0.284 4.624 4.340 -0.000 0.000 0.219 230 R C 0.346 176.689 176.300 0.072 0.000 1.100 230 R CA 0.582 56.717 56.100 0.058 0.000 0.991 230 R CB 0.318 30.653 30.300 0.059 0.000 0.893 230 R HN 0.599 nan 8.270 nan 0.000 0.443 231 R N -0.434 120.125 120.500 0.099 0.000 2.604 231 R HA 0.346 4.686 4.340 -0.000 0.000 0.261 231 R C -1.344 175.051 176.300 0.159 0.000 1.080 231 R CA -0.406 55.776 56.100 0.136 0.000 0.917 231 R CB 2.080 32.495 30.300 0.192 0.000 1.252 231 R HN -0.072 nan 8.270 nan 0.000 0.456 232 M N 2.991 122.679 119.600 0.147 0.000 2.436 232 M HA 0.523 5.003 4.480 -0.000 0.000 0.331 232 M C -1.305 175.113 176.300 0.197 0.000 1.135 232 M CA -0.830 54.534 55.300 0.107 0.000 0.987 232 M CB 1.787 34.417 32.600 0.050 0.000 1.687 232 M HN 0.639 nan 8.290 nan 0.000 0.445 233 Y N -0.047 120.285 120.300 0.053 0.000 2.571 233 Y HA 0.705 5.255 4.550 0.000 0.000 0.341 233 Y C -1.312 174.630 175.900 0.071 0.000 1.076 233 Y CA -1.415 56.717 58.100 0.053 0.000 1.029 233 Y CB 0.792 39.270 38.460 0.030 0.000 1.308 233 Y HN 0.547 nan 8.280 nan 0.000 0.461 234 I N 5.122 125.788 120.570 0.160 0.000 2.396 234 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 234 I C -1.893 174.306 176.117 0.136 0.000 1.056 234 I CA -1.691 59.662 61.300 0.088 0.000 1.365 234 I CB 0.793 38.794 38.000 0.003 0.000 1.407 234 I HN 0.499 nan 8.210 nan 0.000 0.509 235 P HA 0.253 nan 4.420 nan 0.000 0.274 235 P C -0.136 177.219 177.300 0.092 0.000 1.237 235 P CA -0.217 62.953 63.100 0.117 0.000 0.793 235 P CB 0.563 32.273 31.700 0.018 0.000 0.977 236 E N 0.000 120.265 120.200 0.108 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.439 56.400 0.065 0.000 0.976 236 E CB 0.000 29.737 29.700 0.062 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440