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 1gfl_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTFSYGVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNYNSHNV DATA SEQUENCE YIMADKQKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGIT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 S N 0.446 116.132 115.700 -0.024 0.000 2.546 2 S HA 0.636 5.105 4.470 -0.001 0.000 0.274 2 S C -0.780 173.804 174.600 -0.027 0.000 1.121 2 S CA -0.550 57.630 58.200 -0.033 0.000 0.887 2 S CB 1.750 64.918 63.200 -0.054 0.000 1.094 2 S HN 0.400 nan 8.310 nan 0.000 0.474 3 K N 0.567 120.951 120.400 -0.027 0.000 2.230 3 K HA 0.430 4.749 4.320 -0.001 0.000 0.253 3 K C 1.455 178.049 176.600 -0.010 0.000 1.008 3 K CA 1.375 57.650 56.287 -0.019 0.000 0.910 3 K CB 0.341 32.825 32.500 -0.026 0.000 0.994 3 K HN 1.284 nan 8.250 nan 0.000 0.495 4 G N 1.473 110.276 108.800 0.006 0.000 2.579 4 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.222 4 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.222 4 G C 1.074 176.077 174.900 0.172 0.000 1.201 4 G CA 0.570 45.706 45.100 0.060 0.000 0.710 4 G HN 0.744 nan 8.290 nan 0.000 0.516 5 E N 1.229 121.497 120.200 0.114 0.000 2.136 5 E HA -0.249 4.101 4.350 -0.001 0.000 0.208 5 E C 2.221 178.934 176.600 0.188 0.000 1.035 5 E CA 2.088 58.578 56.400 0.148 0.000 0.838 5 E CB -0.230 29.501 29.700 0.053 0.000 0.748 5 E HN 0.844 nan 8.360 nan 0.000 0.459 6 E N 0.597 120.845 120.200 0.080 0.000 2.265 6 E HA -0.164 4.186 4.350 -0.001 0.000 0.196 6 E C 1.838 178.426 176.600 -0.020 0.000 0.996 6 E CA 0.787 57.205 56.400 0.030 0.000 0.832 6 E CB -0.306 29.386 29.700 -0.014 0.000 0.756 6 E HN 0.300 nan 8.360 nan 0.000 0.491 7 L N -0.537 120.636 121.223 -0.083 0.000 2.456 7 L HA -0.010 4.329 4.340 -0.001 0.000 0.224 7 L C 0.890 177.532 176.870 -0.380 0.000 1.148 7 L CA 0.646 55.268 54.840 -0.363 0.000 0.825 7 L CB -0.083 41.563 42.059 -0.689 0.000 0.937 7 L HN 0.110 nan 8.230 nan 0.000 0.450 8 F N -1.728 118.252 119.950 0.049 0.000 2.683 8 F HA 0.065 4.591 4.527 -0.001 0.000 0.306 8 F C 2.178 178.047 175.800 0.115 0.000 1.102 8 F CA 0.158 58.227 58.000 0.116 0.000 1.244 8 F CB -0.191 38.853 39.000 0.073 0.000 1.029 8 F HN -0.013 nan 8.300 nan 0.000 0.545 9 T N -2.619 112.052 114.554 0.194 0.000 2.904 9 T HA 0.128 4.477 4.350 -0.001 0.000 0.267 9 T C 1.480 176.264 174.700 0.139 0.000 1.059 9 T CA 0.968 63.157 62.100 0.149 0.000 1.137 9 T CB -0.436 68.485 68.868 0.088 0.000 0.879 9 T HN 0.183 nan 8.240 nan 0.000 0.467 10 G N 0.737 109.610 108.800 0.122 0.000 2.641 10 G HA2 0.540 4.499 3.960 -0.001 0.000 0.239 10 G HA3 0.540 4.499 3.960 -0.001 0.000 0.239 10 G C -0.898 174.088 174.900 0.143 0.000 1.402 10 G CA -0.653 44.512 45.100 0.108 0.000 1.046 10 G HN 0.300 nan 8.290 nan 0.000 0.565 11 V N 0.077 120.048 119.914 0.096 0.000 2.465 11 V HA 0.403 4.522 4.120 -0.001 0.000 0.279 11 V C -0.152 175.996 176.094 0.090 0.000 1.045 11 V CA -0.411 61.938 62.300 0.081 0.000 0.938 11 V CB 1.200 33.032 31.823 0.015 0.000 0.986 11 V HN 0.342 nan 8.190 nan 0.000 0.467 12 V N 7.530 127.524 119.914 0.135 0.000 2.448 12 V HA 0.389 4.509 4.120 -0.001 0.000 0.295 12 V C -2.318 173.810 176.094 0.057 0.000 1.025 12 V CA -2.116 60.289 62.300 0.174 0.000 0.859 12 V CB 1.942 34.009 31.823 0.407 0.000 0.988 12 V HN 0.746 nan 8.190 nan 0.000 0.431 13 P HA 0.301 nan 4.420 nan 0.000 0.268 13 P C -0.756 176.529 177.300 -0.025 0.000 1.205 13 P CA 0.194 63.281 63.100 -0.023 0.000 0.771 13 P CB 0.547 32.242 31.700 -0.009 0.000 0.858 14 I N 2.970 123.496 120.570 -0.074 0.000 2.465 14 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 14 I C -0.569 175.511 176.117 -0.062 0.000 1.014 14 I CA -0.943 60.324 61.300 -0.055 0.000 1.093 14 I CB 1.814 39.758 38.000 -0.093 0.000 1.267 14 I HN 0.073 nan 8.210 nan 0.000 0.431 15 L N 7.191 128.396 121.223 -0.030 0.000 2.333 15 L HA 0.622 4.961 4.340 -0.001 0.000 0.280 15 L C -0.676 176.209 176.870 0.025 0.000 1.004 15 L CA -0.674 54.154 54.840 -0.020 0.000 0.820 15 L CB 1.942 43.993 42.059 -0.014 0.000 1.247 15 L HN 0.243 nan 8.230 nan 0.000 0.416 16 V N 4.208 124.151 119.914 0.048 0.000 2.540 16 V HA 0.529 4.649 4.120 -0.001 0.000 0.302 16 V C -0.485 175.692 176.094 0.139 0.000 1.035 16 V CA -0.721 61.663 62.300 0.141 0.000 0.873 16 V CB 2.267 34.256 31.823 0.276 0.000 0.992 16 V HN 0.718 nan 8.190 nan 0.000 0.428 17 E N 4.039 124.328 120.200 0.149 0.000 2.263 17 E HA 0.570 4.920 4.350 -0.001 0.000 0.268 17 E C -1.733 174.961 176.600 0.156 0.000 0.884 17 E CA -0.621 55.861 56.400 0.136 0.000 0.766 17 E CB 2.465 32.214 29.700 0.082 0.000 1.196 17 E HN 0.423 nan 8.360 nan 0.000 0.416 18 L N 3.332 124.662 121.223 0.177 0.000 2.385 18 L HA 0.564 4.904 4.340 -0.001 0.000 0.273 18 L C -1.566 175.313 176.870 0.016 0.000 0.990 18 L CA -0.413 54.514 54.840 0.145 0.000 0.821 18 L CB 1.723 43.974 42.059 0.319 0.000 1.279 18 L HN 0.587 nan 8.230 nan 0.000 0.412 19 D N 3.972 124.322 120.400 -0.084 0.000 2.408 19 D HA 0.674 5.313 4.640 -0.001 0.000 0.243 19 D C -0.143 175.945 176.300 -0.354 0.000 1.075 19 D CA -0.024 53.852 54.000 -0.207 0.000 0.832 19 D CB 2.560 43.283 40.800 -0.127 0.000 1.162 19 D HN 0.824 nan 8.370 nan 0.000 0.515 20 G N 0.685 109.062 108.800 -0.707 0.000 2.605 20 G HA2 0.507 4.467 3.960 -0.001 0.000 0.296 20 G HA3 0.507 4.467 3.960 -0.001 0.000 0.296 20 G C -1.504 172.943 174.900 -0.754 0.000 1.304 20 G CA -0.440 44.138 45.100 -0.871 0.000 0.941 20 G HN 0.317 nan 8.290 nan 0.000 0.475 21 D N -0.374 119.800 120.400 -0.378 0.000 2.764 21 D HA 0.388 5.027 4.640 -0.001 0.000 0.227 21 D C -1.423 174.909 176.300 0.054 0.000 1.347 21 D CA -0.277 53.658 54.000 -0.108 0.000 0.953 21 D CB 1.938 42.687 40.800 -0.085 0.000 1.476 21 D HN 0.233 nan 8.370 nan 0.000 0.585 22 V N 5.371 125.414 119.914 0.216 0.000 2.409 22 V HA 0.425 4.544 4.120 -0.001 0.000 0.290 22 V C 0.836 177.108 176.094 0.297 0.000 1.017 22 V CA -0.764 61.673 62.300 0.228 0.000 0.841 22 V CB 1.067 32.956 31.823 0.110 0.000 1.003 22 V HN 0.845 nan 8.190 nan 0.000 0.426 23 N N 3.997 122.860 118.700 0.271 0.000 2.725 23 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 23 N C 1.175 176.729 175.510 0.073 0.000 1.103 23 N CA 0.684 53.868 53.050 0.222 0.000 0.707 23 N CB -0.606 38.070 38.487 0.316 0.000 1.043 23 N HN 1.332 nan 8.380 nan 0.000 0.553 24 G N -0.781 108.046 108.800 0.045 0.000 2.268 24 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.240 24 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.240 24 G C -0.120 174.743 174.900 -0.061 0.000 1.010 24 G CA 0.447 45.512 45.100 -0.058 0.000 0.618 24 G HN 0.661 nan 8.290 nan 0.000 0.516 25 H N 2.238 121.349 119.070 0.069 0.000 2.955 25 H HA 0.518 5.073 4.556 -0.001 0.000 0.290 25 H C 0.630 176.057 175.328 0.164 0.000 1.047 25 H CA 0.436 56.542 56.048 0.097 0.000 1.484 25 H CB 0.629 30.441 29.762 0.084 0.000 1.501 25 H HN 0.229 nan 8.280 nan 0.000 0.521 26 K N 3.922 124.448 120.400 0.210 0.000 2.123 26 K HA 0.468 4.788 4.320 -0.001 0.000 0.259 26 K C -0.802 175.914 176.600 0.194 0.000 0.960 26 K CA -0.775 55.561 56.287 0.082 0.000 0.872 26 K CB 1.775 34.267 32.500 -0.013 0.000 1.079 26 K HN 0.536 nan 8.250 nan 0.000 0.440 27 F N -2.597 117.344 119.950 -0.015 0.000 2.703 27 F HA 0.463 4.990 4.527 -0.001 0.000 0.308 27 F C -1.153 174.643 175.800 -0.006 0.000 1.126 27 F CA -0.951 57.038 58.000 -0.018 0.000 0.959 27 F CB 1.237 40.202 39.000 -0.057 0.000 1.297 27 F HN 0.232 nan 8.300 nan 0.000 0.441 28 S N 1.244 117.014 115.700 0.117 0.000 2.536 28 S HA 0.827 5.296 4.470 -0.001 0.000 0.298 28 S C -1.180 173.564 174.600 0.241 0.000 1.083 28 S CA -0.680 57.571 58.200 0.085 0.000 0.995 28 S CB 1.965 65.196 63.200 0.052 0.000 1.058 28 S HN 1.348 nan 8.310 nan 0.000 0.488 29 V N 0.984 121.057 119.914 0.265 0.000 2.760 29 V HA 0.845 4.965 4.120 -0.001 0.000 0.309 29 V C -0.849 175.391 176.094 0.243 0.000 1.077 29 V CA -0.239 62.252 62.300 0.318 0.000 0.910 29 V CB 2.035 34.148 31.823 0.482 0.000 1.008 29 V HN 0.775 nan 8.190 nan 0.000 0.424 30 S N 3.457 119.277 115.700 0.200 0.000 2.501 30 S HA 0.953 5.422 4.470 -0.001 0.000 0.301 30 S C 0.067 174.727 174.600 0.100 0.000 1.096 30 S CA -0.033 58.245 58.200 0.131 0.000 1.063 30 S CB 1.637 64.884 63.200 0.078 0.000 1.042 30 S HN 1.501 nan 8.310 nan 0.000 0.494 31 G N 1.085 109.898 108.800 0.023 0.000 2.619 31 G HA2 0.723 4.683 3.960 -0.001 0.000 0.296 31 G HA3 0.723 4.683 3.960 -0.001 0.000 0.296 31 G C -1.715 173.034 174.900 -0.252 0.000 1.334 31 G CA -0.876 44.072 45.100 -0.252 0.000 0.934 31 G HN 0.687 nan 8.290 nan 0.000 0.476 32 E N -0.501 119.486 120.200 -0.354 0.000 2.383 32 E HA 0.821 5.170 4.350 -0.001 0.000 0.275 32 E C -0.090 176.327 176.600 -0.304 0.000 0.918 32 E CA -0.951 55.299 56.400 -0.250 0.000 0.764 32 E CB 2.390 31.991 29.700 -0.165 0.000 1.252 32 E HN 1.142 nan 8.360 nan 0.000 0.449 33 G N 0.916 109.573 108.800 -0.237 0.000 2.450 33 G HA2 0.459 4.418 3.960 -0.001 0.000 0.273 33 G HA3 0.459 4.418 3.960 -0.001 0.000 0.273 33 G C -1.703 173.068 174.900 -0.215 0.000 1.221 33 G CA -0.415 44.539 45.100 -0.243 0.000 0.900 33 G HN 0.794 nan 8.290 nan 0.000 0.483 34 E N -1.340 118.706 120.200 -0.257 0.000 2.392 34 E HA 0.609 4.958 4.350 -0.001 0.000 0.279 34 E C -0.626 175.710 176.600 -0.441 0.000 0.964 34 E CA -1.078 55.153 56.400 -0.282 0.000 0.777 34 E CB 2.078 31.668 29.700 -0.184 0.000 1.249 34 E HN 1.071 nan 8.360 nan 0.000 0.449 35 G N 0.676 109.094 108.800 -0.636 0.000 2.542 35 G HA2 0.456 4.415 3.960 -0.001 0.000 0.311 35 G HA3 0.456 4.415 3.960 -0.001 0.000 0.311 35 G C -1.549 173.164 174.900 -0.312 0.000 1.298 35 G CA -0.472 44.012 45.100 -1.026 0.000 0.973 35 G HN 0.452 nan 8.290 nan 0.000 0.487 36 D N 1.454 121.815 120.400 -0.065 0.000 2.440 36 D HA 0.466 5.105 4.640 -0.001 0.000 0.252 36 D C 0.949 177.427 176.300 0.297 0.000 1.180 36 D CA -0.311 53.785 54.000 0.161 0.000 0.894 36 D CB 1.567 42.404 40.800 0.061 0.000 1.111 36 D HN 0.339 nan 8.370 nan 0.000 0.544 37 A N 2.617 125.697 122.820 0.434 0.000 2.067 37 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 37 A C 1.904 179.628 177.584 0.235 0.000 1.156 37 A CA 0.999 53.237 52.037 0.335 0.000 0.683 37 A CB -0.097 19.063 19.000 0.267 0.000 0.808 37 A HN 0.543 nan 8.150 nan 0.000 0.455 38 T N -1.673 113.024 114.554 0.238 0.000 2.746 38 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 38 T C 1.728 176.549 174.700 0.201 0.000 1.039 38 T CA 1.786 64.000 62.100 0.191 0.000 1.142 38 T CB -0.332 68.644 68.868 0.181 0.000 0.866 38 T HN 0.586 nan 8.240 nan 0.000 0.444 39 Y N 0.808 121.173 120.300 0.107 0.000 2.448 39 Y HA 0.320 4.869 4.550 -0.001 0.000 0.289 39 Y C 1.615 177.589 175.900 0.124 0.000 1.114 39 Y CA 0.526 58.692 58.100 0.111 0.000 1.235 39 Y CB 0.143 38.672 38.460 0.116 0.000 1.045 39 Y HN 0.335 nan 8.280 nan 0.000 0.554 40 G N 1.181 110.167 108.800 0.310 0.000 2.203 40 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.231 40 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.231 40 G C -0.300 174.713 174.900 0.189 0.000 1.058 40 G CA 0.275 45.505 45.100 0.216 0.000 0.781 40 G HN 0.528 nan 8.290 nan 0.000 0.496 41 K N -0.678 119.791 120.400 0.115 0.000 2.469 41 K HA 0.886 5.206 4.320 -0.001 0.000 0.254 41 K C -0.731 175.711 176.600 -0.264 0.000 0.939 41 K CA -1.234 54.947 56.287 -0.176 0.000 0.812 41 K CB 1.894 34.224 32.500 -0.282 0.000 1.301 41 K HN 0.206 nan 8.250 nan 0.000 0.433 42 L N 1.786 122.786 121.223 -0.371 0.000 2.401 42 L HA 0.549 4.888 4.340 -0.001 0.000 0.266 42 L C -1.009 175.669 176.870 -0.319 0.000 0.991 42 L CA -0.672 53.967 54.840 -0.336 0.000 0.818 42 L CB 2.855 44.775 42.059 -0.232 0.000 1.321 42 L HN 0.818 nan 8.230 nan 0.000 0.413 43 T N 3.678 118.061 114.554 -0.284 0.000 2.840 43 T HA 0.734 5.084 4.350 -0.001 0.000 0.287 43 T C -0.673 173.880 174.700 -0.245 0.000 0.991 43 T CA -0.432 61.528 62.100 -0.233 0.000 0.964 43 T CB 1.264 70.007 68.868 -0.209 0.000 0.954 43 T HN 0.245 nan 8.240 nan 0.000 0.438 44 L N 2.478 123.552 121.223 -0.247 0.000 2.422 44 L HA 0.638 4.977 4.340 -0.001 0.000 0.264 44 L C -0.415 176.139 176.870 -0.526 0.000 0.984 44 L CA -0.883 53.693 54.840 -0.440 0.000 0.819 44 L CB 2.595 44.366 42.059 -0.479 0.000 1.330 44 L HN 0.383 nan 8.230 nan 0.000 0.410 45 K N 2.140 122.143 120.400 -0.661 0.000 2.345 45 K HA 0.667 4.987 4.320 -0.001 0.000 0.255 45 K C -1.808 174.349 176.600 -0.738 0.000 0.934 45 K CA -0.463 55.517 56.287 -0.511 0.000 0.801 45 K CB 1.326 33.671 32.500 -0.259 0.000 1.137 45 K HN 0.309 nan 8.250 nan 0.000 0.424 46 F N 4.414 124.259 119.950 -0.176 0.000 2.520 46 F HA 0.495 5.021 4.527 -0.001 0.000 0.322 46 F C -0.045 175.733 175.800 -0.036 0.000 1.103 46 F CA -0.998 56.900 58.000 -0.171 0.000 0.926 46 F CB 1.387 40.213 39.000 -0.290 0.000 1.154 46 F HN 0.156 nan 8.300 nan 0.000 0.453 47 I N 2.248 122.978 120.570 0.266 0.000 2.465 47 I HA 0.161 4.330 4.170 -0.001 0.000 0.291 47 I C -0.468 175.897 176.117 0.413 0.000 1.014 47 I CA -0.750 60.731 61.300 0.303 0.000 1.093 47 I CB 1.540 39.632 38.000 0.154 0.000 1.267 47 I HN 0.606 nan 8.210 nan 0.000 0.431 48 C N 6.300 125.902 119.300 0.503 0.000 2.540 48 C HA 0.196 4.655 4.460 -0.001 0.000 0.377 48 C C 1.890 177.018 174.990 0.230 0.000 1.274 48 C CA -0.039 59.189 59.018 0.351 0.000 1.718 48 C CB -0.853 27.050 27.740 0.271 0.000 2.391 48 C HN 0.966 nan 8.230 nan 0.000 0.565 49 T N 0.766 115.435 114.554 0.192 0.000 3.113 49 T HA -0.042 4.307 4.350 -0.001 0.000 0.256 49 T C 1.072 175.839 174.700 0.111 0.000 1.131 49 T CA 1.193 63.372 62.100 0.133 0.000 1.074 49 T CB -0.383 68.550 68.868 0.108 0.000 0.944 49 T HN 0.856 nan 8.240 nan 0.000 0.516 50 T N -2.273 112.358 114.554 0.128 0.000 3.182 50 T HA 0.650 5.000 4.350 -0.001 0.000 0.277 50 T C 1.089 175.846 174.700 0.094 0.000 1.013 50 T CA 0.030 62.194 62.100 0.106 0.000 0.900 50 T CB 0.284 69.226 68.868 0.124 0.000 1.098 50 T HN 0.806 nan 8.240 nan 0.000 0.543 51 G N 1.537 110.393 108.800 0.094 0.000 2.317 51 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.196 51 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.196 51 G C -1.462 173.481 174.900 0.073 0.000 1.255 51 G CA -1.001 44.142 45.100 0.073 0.000 1.243 51 G HN 0.462 nan 8.290 nan 0.000 0.535 52 K N 0.617 121.036 120.400 0.031 0.000 2.201 52 K HA 0.598 4.917 4.320 -0.001 0.000 0.278 52 K C 0.537 177.078 176.600 -0.097 0.000 1.027 52 K CA -0.594 55.692 56.287 -0.001 0.000 0.909 52 K CB 1.374 33.857 32.500 -0.028 0.000 1.062 52 K HN 0.419 nan 8.250 nan 0.000 0.465 53 L N 6.174 127.281 121.223 -0.193 0.000 2.513 53 L HA 0.036 4.376 4.340 -0.001 0.000 0.272 53 L C -1.340 175.257 176.870 -0.455 0.000 1.187 53 L CA -0.782 53.752 54.840 -0.509 0.000 0.895 53 L CB 0.887 42.379 42.059 -0.945 0.000 1.147 53 L HN 0.651 nan 8.230 nan 0.000 0.483 54 P HA -0.006 nan 4.420 nan 0.000 0.240 54 P C 0.006 177.077 177.300 -0.381 0.000 1.190 54 P CA 0.461 63.315 63.100 -0.410 0.000 0.781 54 P CB 0.213 31.659 31.700 -0.424 0.000 0.931 55 V N -4.513 115.035 119.914 -0.610 0.000 3.019 55 V HA 0.667 4.786 4.120 -0.001 0.000 0.317 55 V C -3.009 172.730 176.094 -0.591 0.000 1.094 55 V CA -3.414 58.495 62.300 -0.651 0.000 1.000 55 V CB 1.017 32.468 31.823 -0.619 0.000 1.060 55 V HN -0.310 nan 8.190 nan 0.000 0.443 56 P HA 0.138 nan 4.420 nan 0.000 0.268 56 P C -0.135 177.086 177.300 -0.130 0.000 1.204 56 P CA 0.268 63.196 63.100 -0.287 0.000 0.768 56 P CB 0.297 31.835 31.700 -0.269 0.000 0.842 57 W N 4.329 125.665 121.300 0.059 0.000 2.321 57 W HA -0.140 4.520 4.660 -0.001 0.000 0.306 57 W C -0.652 175.944 176.519 0.127 0.000 1.217 57 W CA 1.448 58.874 57.345 0.136 0.000 1.257 57 W CB -2.402 27.239 29.460 0.301 0.000 1.145 57 W HN 0.547 nan 8.180 nan 0.000 0.509 58 P HA -0.173 nan 4.420 nan 0.000 0.222 58 P C 1.605 179.124 177.300 0.365 0.000 1.147 58 P CA 2.554 65.879 63.100 0.375 0.000 0.790 58 P CB -0.524 31.381 31.700 0.342 0.000 0.780 59 T N -3.470 111.153 114.554 0.114 0.000 3.007 59 T HA -0.049 4.300 4.350 -0.001 0.000 0.270 59 T C 1.493 176.378 174.700 0.308 0.000 1.107 59 T CA 0.924 63.126 62.100 0.169 0.000 1.118 59 T CB -0.977 67.851 68.868 -0.066 0.000 0.889 59 T HN 0.087 nan 8.240 nan 0.000 0.506 60 L N 0.218 121.499 121.223 0.096 0.000 2.616 60 L HA 0.263 4.602 4.340 -0.001 0.000 0.229 60 L C 2.494 179.186 176.870 -0.295 0.000 1.110 60 L CA -0.151 54.545 54.840 -0.240 0.000 0.884 60 L CB -0.062 41.602 42.059 -0.657 0.000 1.115 60 L HN 0.105 nan 8.230 nan 0.000 0.481 61 V N 0.697 120.627 119.914 0.028 0.000 2.282 61 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 61 V C 2.779 178.872 176.094 -0.001 0.000 1.057 61 V CA 2.795 65.104 62.300 0.016 0.000 1.032 61 V CB -0.860 30.832 31.823 -0.219 0.000 0.645 61 V HN 0.686 nan 8.190 nan 0.000 0.447 62 T N -3.415 111.111 114.554 -0.048 0.000 2.867 62 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 62 T C 1.732 176.513 174.700 0.134 0.000 1.057 62 T CA 1.904 63.958 62.100 -0.077 0.000 1.136 62 T CB -0.587 68.215 68.868 -0.110 0.000 0.874 62 T HN 0.473 nan 8.240 nan 0.000 0.466 63 T N 1.518 116.104 114.554 0.054 0.000 2.770 63 T HA 0.108 4.457 4.350 -0.001 0.000 0.263 63 T C 1.425 176.185 174.700 0.101 0.000 1.039 63 T CA 0.975 63.089 62.100 0.023 0.000 1.142 63 T CB -0.463 68.313 68.868 -0.155 0.000 0.868 63 T HN 0.330 nan 8.240 nan 0.000 0.435 64 F N 1.130 121.098 119.950 0.030 0.000 2.134 64 F HA 0.040 4.567 4.527 -0.001 0.000 0.299 64 F C 2.517 178.415 175.800 0.164 0.000 1.097 64 F CA 0.576 58.585 58.000 0.015 0.000 1.264 64 F CB -0.813 37.952 39.000 -0.392 0.000 1.001 64 F HN 0.145 nan 8.300 nan 0.000 0.479 65 S N -2.082 113.842 115.700 0.374 0.000 3.385 65 S HA 0.098 4.567 4.470 -0.001 0.000 0.176 65 S C 1.042 175.859 174.600 0.361 0.000 0.851 65 S CA 0.148 58.552 58.200 0.340 0.000 1.039 65 S CB -0.866 62.520 63.200 0.310 0.000 1.241 65 S HN 0.171 nan 8.310 nan 0.000 0.859 66 Y N 1.497 121.849 120.300 0.086 0.000 2.660 66 Y HA -0.234 4.316 4.550 -0.001 0.000 0.201 66 Y C 1.619 177.610 175.900 0.151 0.000 1.272 66 Y CA 0.721 58.868 58.100 0.078 0.000 1.940 66 Y CB -2.555 35.896 38.460 -0.015 0.000 1.050 66 Y HN 0.374 nan 8.280 nan 0.000 0.758 67 G N -0.235 108.769 108.800 0.341 0.000 2.662 67 G HA2 0.257 4.216 3.960 -0.001 0.000 0.212 67 G HA3 0.257 4.216 3.960 -0.001 0.000 0.212 67 G C 0.434 175.511 174.900 0.294 0.000 1.141 67 G CA 0.645 45.932 45.100 0.312 0.000 0.797 67 G HN 0.511 nan 8.290 nan 0.000 0.531 68 V N -1.983 118.088 119.914 0.263 0.000 2.468 68 V HA 0.402 4.522 4.120 -0.001 0.000 0.256 68 V C 0.546 176.739 176.094 0.165 0.000 0.998 68 V CA -0.546 61.916 62.300 0.269 0.000 1.114 68 V CB 0.282 32.333 31.823 0.380 0.000 1.378 68 V HN 0.188 nan 8.190 nan 0.000 0.573 69 Q N 0.442 120.221 119.800 -0.035 0.000 2.515 69 Q HA -0.027 4.312 4.340 -0.001 0.000 0.212 69 Q C 1.925 177.586 176.000 -0.565 0.000 0.970 69 Q CA 1.236 56.786 55.803 -0.421 0.000 0.941 69 Q CB -0.042 28.180 28.738 -0.861 0.000 0.998 69 Q HN 1.082 nan 8.270 nan 0.000 0.518 70 C N -1.671 117.467 119.300 -0.270 0.000 2.491 70 C HA 0.058 4.517 4.460 -0.001 0.000 0.277 70 C C 1.429 176.006 174.990 -0.689 0.000 1.455 70 C CA -0.382 58.409 59.018 -0.378 0.000 1.758 70 C CB -1.286 26.287 27.740 -0.278 0.000 1.745 70 C HN 0.259 nan 8.230 nan 0.000 0.558 71 F N 2.051 121.915 119.950 -0.144 0.000 2.732 71 F HA 0.233 4.759 4.527 -0.001 0.000 0.303 71 F C 1.482 177.248 175.800 -0.057 0.000 1.110 71 F CA -0.154 57.805 58.000 -0.068 0.000 1.355 71 F CB -0.495 38.518 39.000 0.020 0.000 1.081 71 F HN 0.027 nan 8.300 nan 0.000 0.565 72 S N 0.974 116.689 115.700 0.025 0.000 2.560 72 S HA 0.052 4.522 4.470 -0.001 0.000 0.284 72 S C 0.499 175.168 174.600 0.114 0.000 1.327 72 S CA -0.523 57.700 58.200 0.037 0.000 1.055 72 S CB 0.486 63.699 63.200 0.021 0.000 0.868 72 S HN 0.315 nan 8.310 nan 0.000 0.506 73 R N 1.827 122.366 120.500 0.065 0.000 2.267 73 R HA 0.188 4.527 4.340 -0.001 0.000 0.319 73 R C -1.617 174.686 176.300 0.004 0.000 1.067 73 R CA -0.143 56.000 56.100 0.071 0.000 0.936 73 R CB 0.167 30.487 30.300 0.033 0.000 1.006 73 R HN 0.568 nan 8.270 nan 0.000 0.452 74 Y N 6.390 126.661 120.300 -0.048 0.000 2.335 74 Y HA 0.325 4.874 4.550 -0.001 0.000 0.339 74 Y C -1.798 174.053 175.900 -0.081 0.000 0.987 74 Y CA -2.539 55.512 58.100 -0.082 0.000 1.140 74 Y CB 1.481 39.896 38.460 -0.074 0.000 1.173 74 Y HN 0.637 nan 8.280 nan 0.000 0.486 75 P HA -0.002 nan 4.420 nan 0.000 0.267 75 P C 0.140 177.449 177.300 0.015 0.000 1.200 75 P CA 0.164 63.258 63.100 -0.009 0.000 0.772 75 P CB 0.968 32.663 31.700 -0.008 0.000 0.855 76 D N 0.247 120.698 120.400 0.086 0.000 2.190 76 D HA -0.223 4.416 4.640 -0.001 0.000 0.200 76 D C 1.632 177.990 176.300 0.096 0.000 0.992 76 D CA 1.443 55.494 54.000 0.085 0.000 0.854 76 D CB -0.424 40.429 40.800 0.089 0.000 0.936 76 D HN 0.619 nan 8.370 nan 0.000 0.462 77 H N -0.067 119.026 119.070 0.038 0.000 2.529 77 H HA 0.030 4.586 4.556 -0.001 0.000 0.277 77 H C 1.173 176.557 175.328 0.093 0.000 0.999 77 H CA 0.733 56.807 56.048 0.044 0.000 1.256 77 H CB -0.384 29.391 29.762 0.023 0.000 1.402 77 H HN 0.298 nan 8.280 nan 0.000 0.566 78 M N -0.217 119.207 119.600 -0.293 0.000 2.778 78 M HA 0.368 4.847 4.480 -0.001 0.000 0.359 78 M C 0.445 176.831 176.300 0.145 0.000 1.216 78 M CA -0.332 54.944 55.300 -0.040 0.000 0.935 78 M CB 0.766 33.177 32.600 -0.315 0.000 1.330 78 M HN -0.161 nan 8.290 nan 0.000 0.516 79 K N 1.159 121.589 120.400 0.051 0.000 2.365 79 K HA 0.015 4.334 4.320 -0.001 0.000 0.199 79 K C 1.800 178.328 176.600 -0.119 0.000 1.045 79 K CA 0.797 57.074 56.287 -0.017 0.000 0.962 79 K CB 0.035 32.527 32.500 -0.012 0.000 0.759 79 K HN 0.435 nan 8.250 nan 0.000 0.469 80 R N 0.100 120.511 120.500 -0.148 0.000 2.237 80 R HA -0.083 4.257 4.340 -0.001 0.000 0.219 80 R C 0.675 176.716 176.300 -0.431 0.000 1.080 80 R CA 1.067 56.980 56.100 -0.312 0.000 0.995 80 R CB 0.053 30.097 30.300 -0.427 0.000 0.875 80 R HN 0.312 nan 8.270 nan 0.000 0.462 81 H N -1.675 117.333 119.070 -0.103 0.000 2.542 81 H HA 0.123 4.678 4.556 -0.001 0.000 0.283 81 H C -0.552 174.693 175.328 -0.139 0.000 1.059 81 H CA -0.266 55.743 56.048 -0.065 0.000 1.162 81 H CB 0.398 30.096 29.762 -0.107 0.000 1.539 81 H HN -0.035 nan 8.280 nan 0.000 0.543 82 D N 0.571 120.767 120.400 -0.340 0.000 2.522 82 D HA -0.059 4.581 4.640 -0.001 0.000 0.218 82 D C 0.887 177.015 176.300 -0.286 0.000 1.149 82 D CA -0.374 53.237 54.000 -0.649 0.000 0.981 82 D CB -0.436 39.829 40.800 -0.891 0.000 1.041 82 D HN 0.225 nan 8.370 nan 0.000 0.518 83 F N 2.918 122.684 119.950 -0.307 0.000 2.126 83 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 83 F C 1.250 176.844 175.800 -0.343 0.000 1.096 83 F CA 1.511 59.292 58.000 -0.365 0.000 1.255 83 F CB -0.206 38.475 39.000 -0.532 0.000 0.997 83 F HN 0.225 nan 8.300 nan 0.000 0.479 84 F N 0.874 120.704 119.950 -0.201 0.000 2.134 84 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 84 F C 2.368 178.063 175.800 -0.174 0.000 1.097 84 F CA 1.777 59.655 58.000 -0.203 0.000 1.264 84 F CB -0.874 38.090 39.000 -0.059 0.000 1.001 84 F HN -0.130 nan 8.300 nan 0.000 0.479 85 K N 0.004 120.346 120.400 -0.097 0.000 2.167 85 K HA -0.067 4.252 4.320 -0.001 0.000 0.203 85 K C 2.237 178.817 176.600 -0.033 0.000 1.052 85 K CA 1.215 57.441 56.287 -0.101 0.000 0.956 85 K CB -0.295 32.047 32.500 -0.264 0.000 0.735 85 K HN 0.279 nan 8.250 nan 0.000 0.451 86 S N 0.841 116.431 115.700 -0.184 0.000 2.442 86 S HA -0.071 4.398 4.470 -0.001 0.000 0.236 86 S C 2.035 176.514 174.600 -0.202 0.000 1.007 86 S CA 0.904 58.988 58.200 -0.192 0.000 0.965 86 S CB -0.087 62.967 63.200 -0.245 0.000 0.773 86 S HN 0.252 nan 8.310 nan 0.000 0.504 87 A N 0.964 123.619 122.820 -0.275 0.000 2.208 87 A HA 0.403 4.722 4.320 -0.001 0.000 0.209 87 A C 1.025 178.630 177.584 0.036 0.000 1.161 87 A CA 0.160 52.100 52.037 -0.163 0.000 0.782 87 A CB -0.304 18.573 19.000 -0.206 0.000 0.816 87 A HN 0.500 nan 8.150 nan 0.000 0.477 88 M N -0.078 119.584 119.600 0.104 0.000 2.291 88 M HA 0.240 4.719 4.480 -0.001 0.000 0.324 88 M C -1.654 174.695 176.300 0.082 0.000 1.148 88 M CA -2.340 53.075 55.300 0.191 0.000 1.104 88 M CB 0.243 33.084 32.600 0.402 0.000 1.483 88 M HN -0.051 nan 8.290 nan 0.000 0.467 89 P HA -0.013 nan 4.420 nan 0.000 0.236 89 P C 0.441 177.839 177.300 0.164 0.000 1.177 89 P CA 1.051 64.231 63.100 0.135 0.000 0.773 89 P CB 0.260 31.939 31.700 -0.036 0.000 0.878 90 E N 0.153 120.410 120.200 0.095 0.000 2.107 90 E HA 0.200 4.549 4.350 -0.001 0.000 0.191 90 E C 1.307 177.952 176.600 0.075 0.000 0.982 90 E CA 1.085 57.529 56.400 0.074 0.000 0.809 90 E CB -0.480 29.253 29.700 0.055 0.000 0.756 90 E HN 0.305 nan 8.360 nan 0.000 0.459 91 G N -0.482 108.372 108.800 0.090 0.000 2.549 91 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.404 91 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.404 91 G C -1.291 173.699 174.900 0.150 0.000 1.292 91 G CA -0.552 44.574 45.100 0.044 0.000 0.935 91 G HN 0.252 nan 8.290 nan 0.000 0.512 92 Y N -3.113 117.265 120.300 0.129 0.000 2.588 92 Y HA 0.770 5.319 4.550 -0.001 0.000 0.343 92 Y C -0.216 175.787 175.900 0.171 0.000 1.065 92 Y CA -1.599 56.608 58.100 0.178 0.000 1.038 92 Y CB 1.181 39.813 38.460 0.288 0.000 1.297 92 Y HN 0.715 nan 8.280 nan 0.000 0.467 93 V N 2.727 122.875 119.914 0.391 0.000 2.481 93 V HA 0.370 4.489 4.120 -0.001 0.000 0.286 93 V C -0.497 175.822 176.094 0.375 0.000 1.042 93 V CA -0.470 62.000 62.300 0.283 0.000 0.928 93 V CB 1.343 33.276 31.823 0.183 0.000 0.986 93 V HN 0.852 nan 8.190 nan 0.000 0.462 94 Q N 3.658 123.658 119.800 0.333 0.000 2.331 94 Q HA 0.540 4.879 4.340 -0.001 0.000 0.267 94 Q C -1.036 175.090 176.000 0.211 0.000 1.006 94 Q CA -0.521 55.480 55.803 0.330 0.000 0.818 94 Q CB 1.721 30.715 28.738 0.427 0.000 1.276 94 Q HN 0.817 nan 8.270 nan 0.000 0.450 95 E N 3.164 123.465 120.200 0.170 0.000 2.266 95 E HA 0.589 4.938 4.350 -0.001 0.000 0.268 95 E C -1.080 175.585 176.600 0.110 0.000 0.879 95 E CA -0.914 55.557 56.400 0.118 0.000 0.762 95 E CB 2.328 32.081 29.700 0.088 0.000 1.199 95 E HN 0.433 nan 8.360 nan 0.000 0.422 96 R N 0.742 121.287 120.500 0.074 0.000 2.771 96 R HA 0.530 4.869 4.340 -0.001 0.000 0.274 96 R C -1.073 175.204 176.300 -0.038 0.000 0.987 96 R CA -0.844 55.279 56.100 0.038 0.000 0.908 96 R CB 2.479 32.800 30.300 0.034 0.000 1.213 96 R HN 0.418 nan 8.270 nan 0.000 0.468 97 T N 2.369 116.862 114.554 -0.101 0.000 2.807 97 T HA 0.536 4.885 4.350 -0.001 0.000 0.279 97 T C -0.080 174.349 174.700 -0.452 0.000 0.993 97 T CA -0.497 61.407 62.100 -0.325 0.000 0.970 97 T CB 1.044 69.609 68.868 -0.505 0.000 0.950 97 T HN 0.307 nan 8.240 nan 0.000 0.441 98 I N 3.434 123.675 120.570 -0.549 0.000 2.382 98 I HA 0.398 4.568 4.170 -0.001 0.000 0.286 98 I C -1.043 174.706 176.117 -0.613 0.000 1.002 98 I CA -0.769 60.137 61.300 -0.656 0.000 1.135 98 I CB 1.099 38.689 38.000 -0.683 0.000 1.288 98 I HN 0.548 nan 8.210 nan 0.000 0.448 99 F N 6.022 125.773 119.950 -0.331 0.000 2.361 99 F HA 0.414 4.940 4.527 -0.001 0.000 0.364 99 F C -0.093 175.507 175.800 -0.334 0.000 1.120 99 F CA -0.571 57.297 58.000 -0.220 0.000 1.102 99 F CB 0.461 39.406 39.000 -0.092 0.000 1.183 99 F HN 0.217 nan 8.300 nan 0.000 0.476 100 F N 3.161 123.111 119.950 0.000 0.000 2.471 100 F HA 0.182 4.708 4.527 -0.001 0.000 0.365 100 F C 0.882 176.687 175.800 0.008 0.000 1.095 100 F CA -0.606 57.394 58.000 0.000 0.000 1.174 100 F CB 0.504 39.500 39.000 -0.008 0.000 1.105 100 F HN 0.341 nan 8.300 nan 0.000 0.535 101 K N 4.042 124.523 120.400 0.135 0.000 2.447 101 K HA -0.051 4.268 4.320 -0.001 0.000 0.281 101 K C -0.052 176.592 176.600 0.073 0.000 1.031 101 K CA 0.319 56.650 56.287 0.074 0.000 1.019 101 K CB 0.221 32.749 32.500 0.046 0.000 0.918 101 K HN 0.719 nan 8.250 nan 0.000 0.476 102 D N 1.922 122.343 120.400 0.036 0.000 2.981 102 D HA -0.194 4.445 4.640 -0.001 0.000 0.223 102 D C -0.398 175.911 176.300 0.016 0.000 1.151 102 D CA 1.284 55.296 54.000 0.020 0.000 0.827 102 D CB -0.526 40.288 40.800 0.024 0.000 1.101 102 D HN 0.704 nan 8.370 nan 0.000 0.426 103 D N -2.177 118.228 120.400 0.008 0.000 3.309 103 D HA 0.520 5.159 4.640 -0.001 0.000 0.335 103 D C 0.750 176.909 176.300 -0.236 0.000 1.393 103 D CA 0.271 54.236 54.000 -0.059 0.000 0.963 103 D CB 0.481 41.303 40.800 0.037 0.000 1.431 103 D HN 0.018 nan 8.370 nan 0.000 0.583 104 G N -0.782 107.582 108.800 -0.726 0.000 2.494 104 G HA2 0.497 4.457 3.960 -0.001 0.000 0.270 104 G HA3 0.497 4.457 3.960 -0.001 0.000 0.270 104 G C -0.512 173.953 174.900 -0.725 0.000 1.423 104 G CA -0.159 44.203 45.100 -1.231 0.000 1.055 104 G HN 0.677 nan 8.290 nan 0.000 0.536 105 N N -3.216 115.147 118.700 -0.562 0.000 2.396 105 N HA 0.457 5.196 4.740 -0.001 0.000 0.275 105 N C -1.956 173.708 175.510 0.257 0.000 1.218 105 N CA -0.826 52.179 53.050 -0.076 0.000 0.812 105 N CB 1.580 39.958 38.487 -0.182 0.000 1.592 105 N HN 0.324 nan 8.380 nan 0.000 0.480 106 Y N 0.102 120.488 120.300 0.144 0.000 2.387 106 Y HA 0.522 5.071 4.550 -0.001 0.000 0.336 106 Y C -0.175 175.683 175.900 -0.070 0.000 1.067 106 Y CA -1.094 57.073 58.100 0.112 0.000 1.114 106 Y CB 1.768 40.313 38.460 0.142 0.000 1.208 106 Y HN 0.451 nan 8.280 nan 0.000 0.458 107 K N 1.743 122.205 120.400 0.104 0.000 2.323 107 K HA 0.638 4.957 4.320 -0.001 0.000 0.259 107 K C -0.635 175.969 176.600 0.007 0.000 0.947 107 K CA -0.754 55.536 56.287 0.005 0.000 0.819 107 K CB 1.853 34.344 32.500 -0.015 0.000 1.109 107 K HN 0.714 nan 8.250 nan 0.000 0.429 108 T N -0.199 114.360 114.554 0.008 0.000 2.900 108 T HA 0.545 4.894 4.350 -0.001 0.000 0.295 108 T C -0.738 173.983 174.700 0.035 0.000 1.044 108 T CA -1.049 61.057 62.100 0.011 0.000 0.995 108 T CB 1.913 70.794 68.868 0.021 0.000 1.072 108 T HN 0.535 nan 8.240 nan 0.000 0.473 109 R N 0.832 121.354 120.500 0.037 0.000 2.574 109 R HA 0.729 5.068 4.340 -0.001 0.000 0.288 109 R C -1.665 174.676 176.300 0.069 0.000 1.004 109 R CA -0.662 55.474 56.100 0.060 0.000 0.895 109 R CB 1.859 32.186 30.300 0.045 0.000 1.191 109 R HN 1.045 nan 8.270 nan 0.000 0.444 110 A N 3.344 126.225 122.820 0.101 0.000 2.475 110 A HA 0.516 4.836 4.320 -0.001 0.000 0.301 110 A C -1.341 176.302 177.584 0.098 0.000 1.059 110 A CA -0.721 51.377 52.037 0.101 0.000 0.710 110 A CB 1.871 20.951 19.000 0.133 0.000 1.288 110 A HN 0.753 nan 8.150 nan 0.000 0.408 111 E N 0.354 120.589 120.200 0.059 0.000 2.171 111 E HA 0.551 4.900 4.350 -0.001 0.000 0.271 111 E C -1.398 175.173 176.600 -0.048 0.000 0.916 111 E CA -0.630 55.782 56.400 0.020 0.000 0.774 111 E CB 2.238 31.951 29.700 0.021 0.000 1.128 111 E HN 0.347 nan 8.360 nan 0.000 0.403 112 V N 4.628 124.428 119.914 -0.190 0.000 2.376 112 V HA 0.400 4.519 4.120 -0.001 0.000 0.287 112 V C -0.409 175.487 176.094 -0.329 0.000 1.015 112 V CA -0.576 61.534 62.300 -0.317 0.000 0.834 112 V CB 0.832 32.282 31.823 -0.622 0.000 1.001 112 V HN 0.669 nan 8.190 nan 0.000 0.428 113 K N 3.219 123.500 120.400 -0.199 0.000 2.578 113 K HA 0.640 4.959 4.320 -0.001 0.000 0.287 113 K C -1.544 174.968 176.600 -0.146 0.000 1.010 113 K CA -0.933 55.289 56.287 -0.108 0.000 0.889 113 K CB 1.583 34.068 32.500 -0.025 0.000 1.514 113 K HN 0.165 nan 8.250 nan 0.000 0.424 114 F N 1.546 121.475 119.950 -0.036 0.000 2.427 114 F HA 0.231 4.758 4.527 -0.001 0.000 0.352 114 F C 0.069 175.855 175.800 -0.025 0.000 1.100 114 F CA 0.206 58.183 58.000 -0.038 0.000 1.191 114 F CB 1.311 40.271 39.000 -0.067 0.000 1.128 114 F HN 0.420 nan 8.300 nan 0.000 0.533 115 E N 2.828 123.100 120.200 0.120 0.000 2.346 115 E HA 0.440 4.789 4.350 -0.001 0.000 0.239 115 E C 0.572 177.229 176.600 0.095 0.000 0.943 115 E CA -0.211 56.239 56.400 0.083 0.000 0.751 115 E CB 1.099 30.819 29.700 0.034 0.000 1.241 115 E HN 0.878 nan 8.360 nan 0.000 0.423 116 G N 4.194 113.052 108.800 0.098 0.000 2.523 116 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.271 116 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.271 116 G C 0.433 175.404 174.900 0.119 0.000 1.146 116 G CA 0.471 45.615 45.100 0.074 0.000 0.961 116 G HN 0.655 nan 8.290 nan 0.000 0.549 117 D N 0.124 120.588 120.400 0.106 0.000 2.349 117 D HA 0.375 5.015 4.640 -0.001 0.000 0.214 117 D C 1.119 177.554 176.300 0.224 0.000 1.063 117 D CA 1.234 55.316 54.000 0.138 0.000 0.847 117 D CB 0.455 41.289 40.800 0.057 0.000 0.933 117 D HN 0.753 nan 8.370 nan 0.000 0.513 118 T N -0.727 113.924 114.554 0.161 0.000 2.855 118 T HA 0.438 4.787 4.350 -0.001 0.000 0.281 118 T C -0.578 174.039 174.700 -0.139 0.000 1.007 118 T CA -1.137 60.992 62.100 0.048 0.000 1.009 118 T CB 1.413 70.288 68.868 0.010 0.000 0.983 118 T HN 0.130 nan 8.240 nan 0.000 0.455 119 L N 5.669 126.705 121.223 -0.312 0.000 2.281 119 L HA 0.670 5.010 4.340 -0.001 0.000 0.285 119 L C -0.229 176.534 176.870 -0.180 0.000 1.074 119 L CA -0.434 54.098 54.840 -0.513 0.000 0.817 119 L CB 0.670 42.464 42.059 -0.443 0.000 1.168 119 L HN 0.713 nan 8.230 nan 0.000 0.434 120 V N 3.330 123.147 119.914 -0.161 0.000 2.628 120 V HA 0.527 4.646 4.120 -0.001 0.000 0.306 120 V C -0.853 175.222 176.094 -0.032 0.000 1.045 120 V CA -0.632 61.634 62.300 -0.056 0.000 0.905 120 V CB 1.804 33.608 31.823 -0.032 0.000 0.997 120 V HN 0.922 nan 8.190 nan 0.000 0.436 121 N N 4.203 122.922 118.700 0.032 0.000 2.569 121 N HA 0.492 5.232 4.740 -0.001 0.000 0.254 121 N C -0.816 174.749 175.510 0.092 0.000 1.004 121 N CA -0.738 52.354 53.050 0.069 0.000 0.904 121 N CB 1.172 39.743 38.487 0.140 0.000 1.165 121 N HN 0.762 nan 8.380 nan 0.000 0.513 122 R N 3.430 123.969 120.500 0.065 0.000 2.295 122 R HA 0.513 4.852 4.340 -0.001 0.000 0.324 122 R C -0.749 175.594 176.300 0.072 0.000 0.968 122 R CA -0.419 55.721 56.100 0.068 0.000 0.837 122 R CB 1.504 31.829 30.300 0.041 0.000 1.133 122 R HN 0.477 nan 8.270 nan 0.000 0.450 123 I N 1.440 122.057 120.570 0.079 0.000 2.608 123 I HA 0.288 4.457 4.170 -0.001 0.000 0.295 123 I C -0.275 175.852 176.117 0.018 0.000 1.049 123 I CA -0.619 60.720 61.300 0.066 0.000 1.063 123 I CB 2.400 40.457 38.000 0.096 0.000 1.248 123 I HN 0.406 nan 8.210 nan 0.000 0.424 124 E N 5.653 125.851 120.200 -0.003 0.000 2.171 124 E HA 0.649 4.998 4.350 -0.001 0.000 0.271 124 E C -1.350 175.209 176.600 -0.068 0.000 0.916 124 E CA -0.791 55.582 56.400 -0.045 0.000 0.774 124 E CB 3.043 32.724 29.700 -0.032 0.000 1.128 124 E HN 0.387 nan 8.360 nan 0.000 0.403 125 L N 2.505 123.649 121.223 -0.131 0.000 2.386 125 L HA 0.549 4.888 4.340 -0.001 0.000 0.271 125 L C -1.345 175.435 176.870 -0.150 0.000 0.993 125 L CA -0.623 54.121 54.840 -0.160 0.000 0.819 125 L CB 1.292 43.192 42.059 -0.265 0.000 1.294 125 L HN 0.256 nan 8.230 nan 0.000 0.414 126 K N 2.915 123.268 120.400 -0.078 0.000 2.443 126 K HA 0.722 5.041 4.320 -0.001 0.000 0.252 126 K C -1.061 175.594 176.600 0.092 0.000 0.933 126 K CA -0.552 55.727 56.287 -0.015 0.000 0.792 126 K CB 2.115 34.617 32.500 0.003 0.000 1.185 126 K HN 0.839 nan 8.250 nan 0.000 0.425 127 G N 3.144 112.057 108.800 0.187 0.000 2.591 127 G HA2 0.733 4.692 3.960 -0.001 0.000 0.306 127 G HA3 0.733 4.692 3.960 -0.001 0.000 0.306 127 G C -0.993 174.169 174.900 0.436 0.000 1.334 127 G CA -0.657 44.739 45.100 0.493 0.000 0.981 127 G HN 0.496 nan 8.290 nan 0.000 0.491 128 I N -2.032 118.749 120.570 0.351 0.000 3.195 128 I HA 0.751 4.921 4.170 -0.001 0.000 0.313 128 I C -0.239 175.825 176.117 -0.088 0.000 1.237 128 I CA -1.035 60.369 61.300 0.173 0.000 0.963 128 I CB 2.389 40.434 38.000 0.075 0.000 1.278 128 I HN 0.435 nan 8.210 nan 0.000 0.460 129 D N 0.400 120.771 120.400 -0.048 0.000 3.068 129 D HA -0.186 4.453 4.640 -0.001 0.000 0.218 129 D C -0.779 175.371 176.300 -0.250 0.000 1.145 129 D CA 1.040 54.955 54.000 -0.142 0.000 0.896 129 D CB -0.989 39.703 40.800 -0.179 0.000 1.105 129 D HN 0.390 nan 8.370 nan 0.000 0.423 130 F N 1.198 121.159 119.950 0.019 0.000 2.396 130 F HA 0.265 4.792 4.527 -0.001 0.000 0.343 130 F C 1.539 177.333 175.800 -0.009 0.000 1.104 130 F CA -0.192 57.797 58.000 -0.018 0.000 1.161 130 F CB 0.773 39.747 39.000 -0.042 0.000 1.146 130 F HN -0.398 nan 8.300 nan 0.000 0.522 131 K N 3.154 123.630 120.400 0.127 0.000 2.350 131 K HA 0.065 4.384 4.320 -0.001 0.000 0.279 131 K C 0.682 177.334 176.600 0.085 0.000 1.027 131 K CA -0.357 55.979 56.287 0.081 0.000 0.969 131 K CB 0.798 33.326 32.500 0.046 0.000 0.954 131 K HN 0.575 nan 8.250 nan 0.000 0.474 132 E N 1.796 122.037 120.200 0.069 0.000 2.482 132 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 132 E C 0.479 177.100 176.600 0.035 0.000 1.047 132 E CA 0.850 57.285 56.400 0.058 0.000 0.869 132 E CB 0.161 29.900 29.700 0.065 0.000 0.836 132 E HN 0.632 nan 8.360 nan 0.000 0.520 133 D N -0.575 119.844 120.400 0.032 0.000 2.433 133 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 133 D C 1.025 177.335 176.300 0.017 0.000 1.114 133 D CA -0.114 53.900 54.000 0.022 0.000 0.837 133 D CB 0.057 40.869 40.800 0.021 0.000 0.984 133 D HN -0.084 nan 8.370 nan 0.000 0.505 134 G N 0.832 109.644 108.800 0.019 0.000 2.611 134 G HA2 0.004 3.964 3.960 -0.001 0.000 0.273 134 G HA3 0.004 3.964 3.960 -0.001 0.000 0.273 134 G C 0.675 175.566 174.900 -0.014 0.000 1.305 134 G CA -0.468 44.641 45.100 0.015 0.000 1.010 134 G HN 0.073 nan 8.290 nan 0.000 0.509 135 N N -1.155 117.532 118.700 -0.021 0.000 2.244 135 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 135 N C 2.034 177.457 175.510 -0.145 0.000 1.016 135 N CA 0.596 53.615 53.050 -0.051 0.000 0.866 135 N CB -0.050 38.422 38.487 -0.024 0.000 0.980 135 N HN 0.366 nan 8.380 nan 0.000 0.430 136 I N 0.209 120.656 120.570 -0.205 0.000 2.270 136 I HA -0.121 4.048 4.170 -0.001 0.000 0.239 136 I C 1.777 177.626 176.117 -0.447 0.000 1.080 136 I CA 0.771 61.823 61.300 -0.414 0.000 1.383 136 I CB -0.219 37.418 38.000 -0.605 0.000 1.097 136 I HN 0.138 nan 8.210 nan 0.000 0.420 137 L N 0.327 121.386 121.223 -0.274 0.000 2.313 137 L HA 0.041 4.381 4.340 -0.001 0.000 0.214 137 L C 2.290 179.126 176.870 -0.057 0.000 1.119 137 L CA 1.490 56.206 54.840 -0.205 0.000 0.809 137 L CB -1.810 40.199 42.059 -0.083 0.000 0.933 137 L HN 0.364 nan 8.230 nan 0.000 0.449 138 G N -2.066 106.704 108.800 -0.051 0.000 2.650 138 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.214 138 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.214 138 G C 0.217 175.172 174.900 0.092 0.000 1.136 138 G CA -0.030 45.086 45.100 0.025 0.000 0.789 138 G HN 0.596 nan 8.290 nan 0.000 0.536 139 H N -1.224 117.783 119.070 -0.105 0.000 2.748 139 H HA -0.120 4.435 4.556 -0.001 0.000 0.322 139 H C 1.202 176.503 175.328 -0.044 0.000 1.208 139 H CA 1.068 57.063 56.048 -0.089 0.000 1.151 139 H CB -1.391 28.318 29.762 -0.088 0.000 1.505 139 H HN 0.435 nan 8.280 nan 0.000 0.429 140 K N 0.222 120.621 120.400 -0.001 0.000 2.358 140 K HA 0.241 4.560 4.320 -0.001 0.000 0.200 140 K C 0.340 176.954 176.600 0.023 0.000 1.030 140 K CA -0.136 56.163 56.287 0.021 0.000 1.097 140 K CB 0.895 33.402 32.500 0.011 0.000 0.862 140 K HN 0.271 nan 8.250 nan 0.000 0.534 141 L N 2.168 123.393 121.223 0.003 0.000 2.397 141 L HA 0.119 4.459 4.340 -0.001 0.000 0.271 141 L C 0.423 177.350 176.870 0.096 0.000 1.148 141 L CA 0.043 54.900 54.840 0.029 0.000 0.825 141 L CB 0.560 42.605 42.059 -0.025 0.000 1.117 141 L HN 0.164 nan 8.230 nan 0.000 0.456 142 E N 1.225 121.492 120.200 0.112 0.000 2.366 142 E HA -0.009 4.340 4.350 -0.001 0.000 0.266 142 E C -0.951 175.780 176.600 0.219 0.000 1.051 142 E CA -0.287 56.203 56.400 0.150 0.000 0.884 142 E CB 0.743 30.514 29.700 0.118 0.000 1.006 142 E HN 0.319 nan 8.360 nan 0.000 0.417 143 Y N 4.765 125.129 120.300 0.107 0.000 2.570 143 Y HA 0.075 4.625 4.550 -0.001 0.000 0.336 143 Y C -0.758 175.226 175.900 0.141 0.000 1.284 143 Y CA -0.193 57.985 58.100 0.131 0.000 1.761 143 Y CB -0.847 37.673 38.460 0.100 0.000 1.724 143 Y HN 0.514 nan 8.280 nan 0.000 0.455 144 N N 1.277 119.988 118.700 0.019 0.000 3.339 144 N HA 0.357 5.096 4.740 -0.001 0.000 0.275 144 N C -2.381 173.235 175.510 0.176 0.000 1.514 144 N CA -1.026 52.050 53.050 0.042 0.000 0.879 144 N CB 1.187 39.723 38.487 0.081 0.000 1.557 144 N HN 0.137 nan 8.380 nan 0.000 0.524 145 Y N -0.980 119.342 120.300 0.037 0.000 2.581 145 Y HA 0.526 5.075 4.550 -0.001 0.000 0.337 145 Y C -1.267 174.678 175.900 0.075 0.000 1.108 145 Y CA -0.686 57.470 58.100 0.093 0.000 1.033 145 Y CB 1.934 40.456 38.460 0.104 0.000 1.318 145 Y HN 0.627 nan 8.280 nan 0.000 0.459 146 N N 0.557 119.268 118.700 0.018 0.000 2.518 146 N HA 0.426 5.166 4.740 -0.001 0.000 0.284 146 N C -1.199 174.228 175.510 -0.138 0.000 1.230 146 N CA -0.685 52.316 53.050 -0.083 0.000 0.941 146 N CB 1.753 40.098 38.487 -0.237 0.000 1.219 146 N HN 0.443 nan 8.380 nan 0.000 0.560 147 S N -0.239 115.302 115.700 -0.266 0.000 2.565 147 S HA 0.343 4.812 4.470 -0.001 0.000 0.274 147 S C -0.774 173.492 174.600 -0.557 0.000 1.309 147 S CA -0.231 57.834 58.200 -0.225 0.000 1.043 147 S CB 0.099 63.230 63.200 -0.115 0.000 0.939 147 S HN 0.430 nan 8.310 nan 0.000 0.504 148 H N 0.551 119.655 119.070 0.056 0.000 2.930 148 H HA 0.376 4.932 4.556 -0.001 0.000 0.371 148 H C -0.808 174.463 175.328 -0.095 0.000 1.169 148 H CA -0.746 55.310 56.048 0.014 0.000 1.157 148 H CB 1.148 30.972 29.762 0.103 0.000 1.789 148 H HN 0.550 nan 8.280 nan 0.000 0.547 149 N N 0.541 119.211 118.700 -0.051 0.000 2.473 149 N HA 0.469 5.208 4.740 -0.001 0.000 0.291 149 N C -1.253 173.973 175.510 -0.473 0.000 1.083 149 N CA -0.626 52.241 53.050 -0.304 0.000 0.951 149 N CB 1.936 40.084 38.487 -0.565 0.000 1.164 149 N HN 0.077 nan 8.380 nan 0.000 0.480 150 V N 3.154 122.743 119.914 -0.541 0.000 2.378 150 V HA 0.260 4.379 4.120 -0.001 0.000 0.288 150 V C -1.076 174.774 176.094 -0.406 0.000 1.016 150 V CA -0.627 61.378 62.300 -0.492 0.000 0.840 150 V CB 0.114 31.595 31.823 -0.571 0.000 0.994 150 V HN 0.574 nan 8.190 nan 0.000 0.431 151 Y N 5.180 125.548 120.300 0.113 0.000 2.313 151 Y HA 0.618 5.167 4.550 -0.001 0.000 0.332 151 Y C 0.307 176.236 175.900 0.048 0.000 1.071 151 Y CA -0.654 57.499 58.100 0.089 0.000 1.169 151 Y CB 1.180 39.684 38.460 0.073 0.000 1.192 151 Y HN 0.432 nan 8.280 nan 0.000 0.487 152 I N 5.714 126.327 120.570 0.072 0.000 2.465 152 I HA 0.490 4.659 4.170 -0.001 0.000 0.291 152 I C -0.532 175.572 176.117 -0.021 0.000 1.014 152 I CA -0.789 60.480 61.300 -0.053 0.000 1.093 152 I CB 1.303 39.121 38.000 -0.303 0.000 1.267 152 I HN 0.525 nan 8.210 nan 0.000 0.431 153 M N 4.178 123.776 119.600 -0.002 0.000 2.501 153 M HA 0.787 5.267 4.480 -0.001 0.000 0.293 153 M C -0.796 175.483 176.300 -0.035 0.000 1.192 153 M CA -0.821 54.486 55.300 0.012 0.000 0.886 153 M CB 2.071 34.692 32.600 0.035 0.000 1.710 153 M HN 0.492 nan 8.290 nan 0.000 0.457 154 A N 1.037 123.849 122.820 -0.014 0.000 2.445 154 A HA 0.334 4.653 4.320 -0.001 0.000 0.242 154 A C -0.582 176.969 177.584 -0.054 0.000 1.075 154 A CA 0.066 52.071 52.037 -0.053 0.000 0.777 154 A CB 0.038 19.038 19.000 0.000 0.000 1.013 154 A HN 0.827 nan 8.150 nan 0.000 0.493 155 D N 0.966 121.312 120.400 -0.090 0.000 2.458 155 D HA 0.324 4.964 4.640 -0.001 0.000 0.258 155 D C 0.822 177.097 176.300 -0.041 0.000 1.134 155 D CA -0.406 53.560 54.000 -0.057 0.000 0.915 155 D CB 0.893 41.651 40.800 -0.070 0.000 1.028 155 D HN 0.423 nan 8.370 nan 0.000 0.508 156 K N 1.133 121.524 120.400 -0.016 0.000 2.074 156 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 156 K C 1.690 178.292 176.600 0.002 0.000 1.048 156 K CA 1.625 57.912 56.287 -0.001 0.000 0.926 156 K CB 0.141 32.645 32.500 0.008 0.000 0.713 156 K HN 0.430 nan 8.250 nan 0.000 0.444 157 Q N -0.621 119.180 119.800 0.001 0.000 2.181 157 Q HA -0.147 4.192 4.340 -0.001 0.000 0.205 157 Q C 1.203 177.206 176.000 0.006 0.000 0.980 157 Q CA 1.435 57.241 55.803 0.005 0.000 0.862 157 Q CB 0.080 28.820 28.738 0.004 0.000 0.905 157 Q HN 0.038 nan 8.270 nan 0.000 0.429 158 K N -0.127 120.272 120.400 -0.002 0.000 2.358 158 K HA 0.071 4.390 4.320 -0.001 0.000 0.200 158 K C -0.253 176.354 176.600 0.011 0.000 1.030 158 K CA -0.010 56.279 56.287 0.003 0.000 1.097 158 K CB 0.467 32.962 32.500 -0.009 0.000 0.862 158 K HN 0.077 nan 8.250 nan 0.000 0.534 159 N N -0.205 118.501 118.700 0.011 0.000 2.740 159 N HA -0.191 4.548 4.740 -0.001 0.000 0.248 159 N C -0.365 175.166 175.510 0.035 0.000 1.062 159 N CA 1.075 54.148 53.050 0.039 0.000 0.704 159 N CB -0.963 37.566 38.487 0.069 0.000 0.968 159 N HN 0.389 nan 8.380 nan 0.000 0.547 160 G N -0.933 107.800 108.800 -0.112 0.000 2.871 160 G HA2 0.736 4.696 3.960 -0.001 0.000 0.282 160 G HA3 0.736 4.696 3.960 -0.001 0.000 0.282 160 G C -0.785 173.779 174.900 -0.560 0.000 1.212 160 G CA -0.313 44.546 45.100 -0.400 0.000 0.812 160 G HN 0.650 nan 8.290 nan 0.000 0.547 161 I N -2.763 117.405 120.570 -0.671 0.000 2.969 161 I HA 0.817 4.986 4.170 -0.001 0.000 0.307 161 I C -1.369 174.598 176.117 -0.251 0.000 1.149 161 I CA -1.204 59.814 61.300 -0.470 0.000 1.008 161 I CB 2.611 40.223 38.000 -0.646 0.000 1.232 161 I HN 0.275 nan 8.210 nan 0.000 0.435 162 K N 2.851 123.179 120.400 -0.120 0.000 2.259 162 K HA 0.798 5.117 4.320 -0.001 0.000 0.252 162 K C -1.462 175.159 176.600 0.036 0.000 0.936 162 K CA -0.751 55.527 56.287 -0.015 0.000 0.810 162 K CB 2.670 35.184 32.500 0.024 0.000 1.143 162 K HN 0.480 nan 8.250 nan 0.000 0.427 163 V N 3.323 123.302 119.914 0.108 0.000 2.577 163 V HA 0.426 4.545 4.120 -0.001 0.000 0.303 163 V C -1.048 175.176 176.094 0.216 0.000 1.042 163 V CA -1.079 61.339 62.300 0.197 0.000 0.872 163 V CB 1.832 33.822 31.823 0.279 0.000 0.998 163 V HN 0.807 nan 8.190 nan 0.000 0.423 164 N N 4.563 123.416 118.700 0.254 0.000 2.240 164 N HA 0.839 5.578 4.740 -0.001 0.000 0.302 164 N C -1.083 174.650 175.510 0.371 0.000 1.106 164 N CA -0.380 52.734 53.050 0.107 0.000 0.778 164 N CB 3.117 41.596 38.487 -0.013 0.000 1.431 164 N HN 0.672 nan 8.380 nan 0.000 0.479 165 F N -2.105 117.827 119.950 -0.031 0.000 2.793 165 F HA 0.468 4.994 4.527 -0.001 0.000 0.316 165 F C -1.753 174.000 175.800 -0.079 0.000 1.147 165 F CA -1.174 56.827 58.000 0.003 0.000 0.930 165 F CB 1.190 40.182 39.000 -0.014 0.000 1.277 165 F HN 0.104 nan 8.300 nan 0.000 0.443 166 K N 3.038 123.494 120.400 0.093 0.000 2.323 166 K HA 0.597 4.916 4.320 -0.001 0.000 0.259 166 K C -1.190 175.352 176.600 -0.096 0.000 0.947 166 K CA -0.861 55.403 56.287 -0.038 0.000 0.819 166 K CB 2.338 34.835 32.500 -0.006 0.000 1.109 166 K HN 0.451 nan 8.250 nan 0.000 0.429 167 I N 3.240 123.632 120.570 -0.297 0.000 2.428 167 I HA 0.202 4.372 4.170 -0.001 0.000 0.289 167 I C 0.325 176.216 176.117 -0.376 0.000 1.019 167 I CA -0.493 60.398 61.300 -0.680 0.000 1.351 167 I CB 0.962 38.496 38.000 -0.776 0.000 1.412 167 I HN 0.451 nan 8.210 nan 0.000 0.513 168 R N 5.573 125.994 120.500 -0.133 0.000 2.246 168 R HA 0.394 4.733 4.340 -0.001 0.000 0.332 168 R C -0.869 175.344 176.300 -0.145 0.000 0.974 168 R CA -0.598 55.478 56.100 -0.040 0.000 0.837 168 R CB 0.681 31.027 30.300 0.077 0.000 1.145 168 R HN 0.527 nan 8.270 nan 0.000 0.467 169 H N 1.277 120.328 119.070 -0.031 0.000 2.519 169 H HA 0.206 4.761 4.556 -0.001 0.000 0.316 169 H C -0.224 175.101 175.328 -0.004 0.000 1.065 169 H CA -0.760 55.259 56.048 -0.048 0.000 1.264 169 H CB 0.919 30.688 29.762 0.011 0.000 1.413 169 H HN 0.321 nan 8.280 nan 0.000 0.465 170 N N 3.185 121.949 118.700 0.107 0.000 2.497 170 N HA 0.065 4.804 4.740 -0.001 0.000 0.271 170 N C -0.244 175.316 175.510 0.084 0.000 1.142 170 N CA -0.151 52.946 53.050 0.077 0.000 0.965 170 N CB 0.747 39.269 38.487 0.058 0.000 1.077 170 N HN 0.425 nan 8.380 nan 0.000 0.462 171 I N 1.244 121.855 120.570 0.068 0.000 2.566 171 I HA 0.078 4.247 4.170 -0.001 0.000 0.303 171 I C 1.847 177.994 176.117 0.051 0.000 0.983 171 I CA -0.438 60.895 61.300 0.056 0.000 1.235 171 I CB 1.144 39.172 38.000 0.047 0.000 1.386 171 I HN 0.637 nan 8.210 nan 0.000 0.494 172 E N 3.239 123.469 120.200 0.049 0.000 2.472 172 E HA -0.201 4.148 4.350 -0.001 0.000 0.200 172 E C 0.302 176.925 176.600 0.039 0.000 1.046 172 E CA 0.952 57.382 56.400 0.049 0.000 0.871 172 E CB 0.110 29.840 29.700 0.051 0.000 0.806 172 E HN 0.708 nan 8.360 nan 0.000 0.533 173 D N -0.823 119.598 120.400 0.035 0.000 2.369 173 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 173 D C 1.317 177.634 176.300 0.028 0.000 1.077 173 D CA 0.660 54.677 54.000 0.029 0.000 0.842 173 D CB 0.475 41.290 40.800 0.025 0.000 0.947 173 D HN 0.290 nan 8.370 nan 0.000 0.509 174 G N 0.087 108.906 108.800 0.031 0.000 2.218 174 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 174 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 174 G C 0.513 175.430 174.900 0.029 0.000 0.994 174 G CA 0.238 45.355 45.100 0.029 0.000 0.637 174 G HN 0.716 nan 8.290 nan 0.000 0.505 175 S N -0.761 114.958 115.700 0.031 0.000 2.652 175 S HA 0.780 5.250 4.470 -0.001 0.000 0.267 175 S C 0.042 174.667 174.600 0.042 0.000 1.201 175 S CA -0.110 58.110 58.200 0.033 0.000 0.996 175 S CB 2.277 65.496 63.200 0.032 0.000 1.054 175 S HN 1.036 nan 8.310 nan 0.000 0.561 176 V N 1.482 121.424 119.914 0.046 0.000 2.656 176 V HA 0.485 4.605 4.120 -0.001 0.000 0.307 176 V C -0.665 175.475 176.094 0.077 0.000 1.051 176 V CA -0.637 61.700 62.300 0.060 0.000 0.893 176 V CB 1.680 33.531 31.823 0.046 0.000 0.999 176 V HN 0.938 nan 8.190 nan 0.000 0.426 177 Q N 3.774 123.646 119.800 0.119 0.000 2.331 177 Q HA 0.518 4.858 4.340 -0.001 0.000 0.257 177 Q C -1.253 174.855 176.000 0.180 0.000 0.957 177 Q CA -0.233 55.664 55.803 0.157 0.000 0.923 177 Q CB 1.342 30.193 28.738 0.189 0.000 1.212 177 Q HN 0.566 nan 8.270 nan 0.000 0.443 178 L N 3.260 124.552 121.223 0.116 0.000 2.371 178 L HA 0.663 5.002 4.340 -0.001 0.000 0.272 178 L C -0.491 176.395 176.870 0.026 0.000 1.124 178 L CA 0.223 55.096 54.840 0.055 0.000 0.816 178 L CB 1.331 43.404 42.059 0.024 0.000 1.129 178 L HN 0.822 nan 8.230 nan 0.000 0.448 179 A N 2.872 125.643 122.820 -0.082 0.000 2.466 179 A HA 0.419 4.738 4.320 -0.001 0.000 0.291 179 A C -0.915 176.568 177.584 -0.168 0.000 1.234 179 A CA -0.648 51.205 52.037 -0.306 0.000 0.752 179 A CB 0.287 19.040 19.000 -0.411 0.000 1.153 179 A HN 0.572 nan 8.150 nan 0.000 0.458 180 D N 1.653 121.960 120.400 -0.156 0.000 2.295 180 D HA 0.368 5.007 4.640 -0.001 0.000 0.248 180 D C -0.626 175.555 176.300 -0.197 0.000 1.154 180 D CA 0.495 54.438 54.000 -0.096 0.000 0.857 180 D CB 0.324 41.159 40.800 0.058 0.000 1.117 180 D HN 0.546 nan 8.370 nan 0.000 0.468 181 H N 2.704 121.401 119.070 -0.622 0.000 2.476 181 H HA 0.356 4.912 4.556 -0.001 0.000 0.328 181 H C -0.772 174.115 175.328 -0.735 0.000 1.073 181 H CA -0.272 55.349 56.048 -0.712 0.000 1.229 181 H CB 0.599 29.546 29.762 -1.358 0.000 1.432 181 H HN 0.305 nan 8.280 nan 0.000 0.477 182 Y N 1.304 121.532 120.300 -0.119 0.000 2.376 182 Y HA 0.370 4.919 4.550 -0.001 0.000 0.340 182 Y C 0.054 175.954 175.900 -0.000 0.000 0.965 182 Y CA -0.683 57.410 58.100 -0.012 0.000 1.078 182 Y CB 1.876 40.377 38.460 0.068 0.000 1.193 182 Y HN 0.556 nan 8.280 nan 0.000 0.452 183 Q N 2.692 122.593 119.800 0.167 0.000 2.416 183 Q HA 0.553 4.893 4.340 -0.001 0.000 0.281 183 Q C -1.951 174.128 176.000 0.132 0.000 1.067 183 Q CA -0.925 54.974 55.803 0.160 0.000 0.809 183 Q CB 2.898 31.773 28.738 0.229 0.000 1.418 183 Q HN 0.792 nan 8.270 nan 0.000 0.411 184 Q N 2.191 122.058 119.800 0.112 0.000 2.309 184 Q HA 0.473 4.812 4.340 -0.001 0.000 0.273 184 Q C -1.828 174.208 176.000 0.059 0.000 1.040 184 Q CA -0.560 55.276 55.803 0.055 0.000 0.834 184 Q CB 1.969 30.741 28.738 0.056 0.000 1.345 184 Q HN 0.729 nan 8.270 nan 0.000 0.414 185 N N 1.959 120.632 118.700 -0.045 0.000 2.295 185 N HA 0.495 5.234 4.740 -0.001 0.000 0.293 185 N C -1.589 173.870 175.510 -0.086 0.000 1.040 185 N CA -0.268 52.762 53.050 -0.034 0.000 0.840 185 N CB 2.329 40.672 38.487 -0.241 0.000 1.468 185 N HN 0.704 nan 8.380 nan 0.000 0.478 186 T N -1.467 113.174 114.554 0.145 0.000 2.933 186 T HA 0.496 4.845 4.350 -0.001 0.000 0.305 186 T C -3.161 171.741 174.700 0.337 0.000 1.092 186 T CA -1.785 60.427 62.100 0.187 0.000 1.008 186 T CB 2.487 71.420 68.868 0.107 0.000 1.102 186 T HN 0.133 nan 8.240 nan 0.000 0.469 187 P HA 0.364 nan 4.420 nan 0.000 0.275 187 P C 0.587 177.999 177.300 0.187 0.000 1.227 187 P CA -0.552 62.713 63.100 0.276 0.000 0.781 187 P CB 0.998 32.809 31.700 0.185 0.000 0.906 188 I N 0.615 121.283 120.570 0.163 0.000 2.617 188 I HA -0.001 4.168 4.170 -0.001 0.000 0.256 188 I C 1.647 177.814 176.117 0.082 0.000 1.167 188 I CA 0.856 62.223 61.300 0.112 0.000 1.469 188 I CB -0.413 37.643 38.000 0.093 0.000 1.098 188 I HN 0.438 nan 8.210 nan 0.000 0.436 189 G N 0.347 109.193 108.800 0.077 0.000 2.543 189 G HA2 0.147 4.106 3.960 -0.001 0.000 0.290 189 G HA3 0.147 4.106 3.960 -0.001 0.000 0.290 189 G C -0.234 174.694 174.900 0.048 0.000 1.310 189 G CA -0.158 44.974 45.100 0.053 0.000 1.025 189 G HN 0.167 nan 8.290 nan 0.000 0.502 190 D N -0.937 119.483 120.400 0.034 0.000 2.338 190 D HA 0.169 4.809 4.640 -0.001 0.000 0.208 190 D C 1.624 177.939 176.300 0.024 0.000 0.997 190 D CA 0.465 54.482 54.000 0.029 0.000 0.880 190 D CB -0.107 40.706 40.800 0.022 0.000 0.980 190 D HN 0.543 nan 8.370 nan 0.000 0.509 191 G N 1.442 110.252 108.800 0.017 0.000 2.684 191 G HA2 0.369 4.329 3.960 -0.001 0.000 0.255 191 G HA3 0.369 4.329 3.960 -0.001 0.000 0.255 191 G C -1.989 172.915 174.900 0.007 0.000 1.219 191 G CA -0.860 44.244 45.100 0.007 0.000 0.901 191 G HN -0.011 nan 8.290 nan 0.000 0.548 192 P HA 0.334 nan 4.420 nan 0.000 0.274 192 P C -0.273 177.015 177.300 -0.019 0.000 1.231 192 P CA -0.166 62.934 63.100 0.000 0.000 0.790 192 P CB 1.384 33.081 31.700 -0.005 0.000 0.951 193 V N -0.325 119.585 119.914 -0.007 0.000 3.074 193 V HA 0.532 4.651 4.120 -0.001 0.000 0.314 193 V C -0.235 175.858 176.094 -0.003 0.000 1.117 193 V CA -1.325 60.944 62.300 -0.053 0.000 1.014 193 V CB 1.659 33.451 31.823 -0.051 0.000 1.057 193 V HN 0.303 nan 8.190 nan 0.000 0.438 194 L N 2.858 124.059 121.223 -0.037 0.000 2.281 194 L HA 0.441 4.780 4.340 -0.001 0.000 0.285 194 L C -0.443 176.503 176.870 0.127 0.000 1.074 194 L CA -0.277 54.561 54.840 -0.003 0.000 0.817 194 L CB 1.001 43.012 42.059 -0.081 0.000 1.168 194 L HN 0.456 nan 8.230 nan 0.000 0.434 195 L N 6.162 127.440 121.223 0.092 0.000 2.272 195 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 195 L C -1.914 175.018 176.870 0.104 0.000 1.032 195 L CA -1.500 53.400 54.840 0.101 0.000 0.810 195 L CB 1.698 43.793 42.059 0.060 0.000 1.205 195 L HN 0.395 nan 8.230 nan 0.000 0.422 196 P HA 0.232 nan 4.420 nan 0.000 0.279 196 P C -0.882 176.609 177.300 0.318 0.000 1.252 196 P CA -0.648 62.652 63.100 0.334 0.000 0.811 196 P CB 1.469 33.426 31.700 0.428 0.000 1.035 197 D N 0.674 121.344 120.400 0.450 0.000 2.360 197 D HA 0.085 4.724 4.640 -0.001 0.000 0.242 197 D C 0.297 176.724 176.300 0.213 0.000 1.184 197 D CA 0.196 54.327 54.000 0.218 0.000 0.930 197 D CB 0.229 41.103 40.800 0.124 0.000 1.161 197 D HN 0.277 nan 8.370 nan 0.000 0.447 198 N N 1.654 120.443 118.700 0.148 0.000 2.454 198 N HA 0.038 4.777 4.740 -0.001 0.000 0.260 198 N C 0.299 175.945 175.510 0.227 0.000 1.218 198 N CA 0.438 53.585 53.050 0.162 0.000 0.904 198 N CB 0.364 38.923 38.487 0.120 0.000 1.065 198 N HN 0.495 nan 8.380 nan 0.000 0.462 199 H N -0.639 118.486 119.070 0.091 0.000 3.054 199 H HA 0.474 5.030 4.556 -0.001 0.000 0.271 199 H C -1.274 174.162 175.328 0.180 0.000 1.551 199 H CA -0.820 55.260 56.048 0.053 0.000 1.196 199 H CB 0.992 30.688 29.762 -0.111 0.000 1.867 199 H HN 0.525 nan 8.280 nan 0.000 0.637 200 Y N -0.642 119.704 120.300 0.076 0.000 2.609 200 Y HA 0.629 5.178 4.550 -0.001 0.000 0.336 200 Y C -2.062 173.752 175.900 -0.144 0.000 1.129 200 Y CA -1.435 56.567 58.100 -0.162 0.000 1.040 200 Y CB 1.324 39.592 38.460 -0.320 0.000 1.310 200 Y HN 0.527 nan 8.280 nan 0.000 0.460 201 L N 3.005 124.169 121.223 -0.098 0.000 2.287 201 L HA 0.489 4.828 4.340 -0.001 0.000 0.287 201 L C 0.128 176.941 176.870 -0.096 0.000 1.022 201 L CA -0.938 53.791 54.840 -0.185 0.000 0.814 201 L CB 1.845 43.764 42.059 -0.233 0.000 1.217 201 L HN 0.816 nan 8.230 nan 0.000 0.420 202 S N 2.269 117.927 115.700 -0.070 0.000 2.448 202 S HA 0.397 4.867 4.470 -0.001 0.000 0.279 202 S C -0.136 174.405 174.600 -0.098 0.000 1.195 202 S CA -0.289 57.908 58.200 -0.005 0.000 1.051 202 S CB 0.211 63.437 63.200 0.043 0.000 0.948 202 S HN 0.603 nan 8.310 nan 0.000 0.493 203 T N 5.776 120.254 114.554 -0.127 0.000 2.841 203 T HA 0.506 4.856 4.350 -0.001 0.000 0.283 203 T C -0.953 173.737 174.700 -0.017 0.000 1.000 203 T CA -0.703 61.292 62.100 -0.175 0.000 0.977 203 T CB 1.575 70.119 68.868 -0.541 0.000 0.979 203 T HN 0.696 nan 8.240 nan 0.000 0.446 204 Q N 1.104 120.936 119.800 0.054 0.000 2.372 204 Q HA 0.744 5.083 4.340 -0.001 0.000 0.273 204 Q C -1.214 174.890 176.000 0.173 0.000 1.078 204 Q CA -0.950 54.938 55.803 0.141 0.000 0.806 204 Q CB 2.529 31.359 28.738 0.154 0.000 1.332 204 Q HN 0.654 nan 8.270 nan 0.000 0.435 205 S N 0.439 116.258 115.700 0.199 0.000 2.549 205 S HA 0.886 5.356 4.470 -0.001 0.000 0.280 205 S C -1.449 173.239 174.600 0.147 0.000 1.109 205 S CA -0.875 57.401 58.200 0.126 0.000 0.905 205 S CB 1.930 65.114 63.200 -0.027 0.000 1.081 205 S HN 0.676 nan 8.310 nan 0.000 0.477 206 A N 2.297 125.170 122.820 0.090 0.000 2.393 206 A HA 0.813 5.133 4.320 -0.001 0.000 0.306 206 A C -1.238 176.350 177.584 0.007 0.000 1.050 206 A CA -0.706 51.376 52.037 0.075 0.000 0.724 206 A CB 0.782 19.841 19.000 0.099 0.000 1.248 206 A HN 0.747 nan 8.150 nan 0.000 0.424 207 L N 2.177 123.367 121.223 -0.055 0.000 2.329 207 L HA 0.775 5.114 4.340 -0.001 0.000 0.279 207 L C 0.402 177.234 176.870 -0.064 0.000 1.014 207 L CA -0.492 54.241 54.840 -0.178 0.000 0.814 207 L CB 1.841 43.547 42.059 -0.588 0.000 1.257 207 L HN 0.906 nan 8.230 nan 0.000 0.424 208 S N 1.377 117.118 115.700 0.069 0.000 2.705 208 S HA 0.694 5.163 4.470 -0.001 0.000 0.280 208 S C -1.220 173.497 174.600 0.196 0.000 1.174 208 S CA -1.149 57.169 58.200 0.197 0.000 0.823 208 S CB 2.530 65.793 63.200 0.106 0.000 1.162 208 S HN 0.375 nan 8.310 nan 0.000 0.487 209 K N 1.192 121.675 120.400 0.139 0.000 2.259 209 K HA 0.453 4.772 4.320 -0.001 0.000 0.252 209 K C -1.500 175.229 176.600 0.215 0.000 0.936 209 K CA -0.524 55.837 56.287 0.124 0.000 0.810 209 K CB 1.692 34.201 32.500 0.015 0.000 1.143 209 K HN 0.786 nan 8.250 nan 0.000 0.427 210 D N 3.797 124.424 120.400 0.377 0.000 2.325 210 D HA 0.106 4.745 4.640 -0.001 0.000 0.251 210 D C -1.590 174.730 176.300 0.033 0.000 1.196 210 D CA -1.832 52.216 54.000 0.081 0.000 0.866 210 D CB 1.110 41.848 40.800 -0.103 0.000 1.101 210 D HN 0.106 nan 8.370 nan 0.000 0.476 211 P HA 0.052 nan 4.420 nan 0.000 0.249 211 P C 0.165 177.454 177.300 -0.018 0.000 1.229 211 P CA 0.346 63.457 63.100 0.018 0.000 0.788 211 P CB 0.197 31.908 31.700 0.019 0.000 1.072 212 N N -0.242 118.426 118.700 -0.053 0.000 2.412 212 N HA -0.024 4.715 4.740 -0.001 0.000 0.184 212 N C 0.394 175.839 175.510 -0.108 0.000 1.101 212 N CA 0.012 53.020 53.050 -0.069 0.000 0.881 212 N CB 0.088 38.534 38.487 -0.069 0.000 0.969 212 N HN 0.068 nan 8.380 nan 0.000 0.459 213 E N 0.917 121.008 120.200 -0.183 0.000 2.146 213 E HA 0.176 4.526 4.350 -0.001 0.000 0.282 213 E C 0.050 176.554 176.600 -0.160 0.000 0.989 213 E CA -0.135 56.088 56.400 -0.294 0.000 0.799 213 E CB 1.099 30.334 29.700 -0.774 0.000 1.088 213 E HN -0.114 nan 8.360 nan 0.000 0.397 214 K N 2.495 122.845 120.400 -0.084 0.000 2.323 214 K HA 0.199 4.518 4.320 -0.001 0.000 0.197 214 K C 0.127 176.749 176.600 0.035 0.000 1.043 214 K CA 0.088 56.368 56.287 -0.011 0.000 0.997 214 K CB 0.322 32.816 32.500 -0.010 0.000 0.807 214 K HN 0.340 nan 8.250 nan 0.000 0.497 215 R N 1.363 121.881 120.500 0.030 0.000 2.738 215 R HA 0.015 4.355 4.340 -0.001 0.000 0.268 215 R C -0.319 176.119 176.300 0.230 0.000 1.062 215 R CA -0.129 56.033 56.100 0.105 0.000 1.158 215 R CB 0.238 30.592 30.300 0.090 0.000 1.046 215 R HN -0.031 nan 8.270 nan 0.000 0.493 216 D N 1.920 122.476 120.400 0.259 0.000 2.417 216 D HA 0.024 4.663 4.640 -0.001 0.000 0.250 216 D C -0.610 175.973 176.300 0.471 0.000 1.166 216 D CA 0.590 54.809 54.000 0.366 0.000 0.881 216 D CB 0.313 41.335 40.800 0.370 0.000 1.164 216 D HN 0.522 nan 8.370 nan 0.000 0.467 217 H N 1.675 120.767 119.070 0.036 0.000 3.014 217 H HA 0.481 5.036 4.556 -0.001 0.000 0.337 217 H C -1.710 173.072 175.328 -0.910 0.000 1.320 217 H CA -1.130 54.704 56.048 -0.358 0.000 1.128 217 H CB 0.711 30.378 29.762 -0.158 0.000 1.862 217 H HN 0.424 nan 8.280 nan 0.000 0.536 218 M N 2.343 121.325 119.600 -1.030 0.000 2.324 218 M HA 0.474 4.953 4.480 -0.001 0.000 0.288 218 M C -1.974 174.241 176.300 -0.143 0.000 1.097 218 M CA -0.819 54.081 55.300 -0.668 0.000 0.928 218 M CB 2.104 34.288 32.600 -0.693 0.000 1.648 218 M HN 0.387 nan 8.290 nan 0.000 0.460 219 V N 5.176 125.066 119.914 -0.040 0.000 2.394 219 V HA 0.548 4.667 4.120 -0.001 0.000 0.282 219 V C -0.897 175.209 176.094 0.020 0.000 1.031 219 V CA -0.727 61.573 62.300 0.001 0.000 0.881 219 V CB 1.469 33.306 31.823 0.024 0.000 0.982 219 V HN 0.761 nan 8.190 nan 0.000 0.451 220 L N 6.315 127.557 121.223 0.031 0.000 2.356 220 L HA 0.627 4.967 4.340 -0.001 0.000 0.277 220 L C -1.142 175.710 176.870 -0.030 0.000 0.996 220 L CA -0.122 54.747 54.840 0.048 0.000 0.822 220 L CB 1.479 43.662 42.059 0.207 0.000 1.256 220 L HN 0.427 nan 8.230 nan 0.000 0.413 221 L N 4.472 125.667 121.223 -0.047 0.000 2.329 221 L HA 0.625 4.965 4.340 -0.001 0.000 0.279 221 L C -0.595 176.190 176.870 -0.142 0.000 1.014 221 L CA -0.244 54.523 54.840 -0.122 0.000 0.814 221 L CB 1.713 43.739 42.059 -0.054 0.000 1.257 221 L HN 0.798 nan 8.230 nan 0.000 0.424 222 E N 2.477 122.482 120.200 -0.325 0.000 2.343 222 E HA 0.515 4.864 4.350 -0.001 0.000 0.278 222 E C -1.904 174.386 176.600 -0.517 0.000 0.910 222 E CA -0.476 55.776 56.400 -0.247 0.000 0.757 222 E CB 2.085 31.711 29.700 -0.124 0.000 1.218 222 E HN 0.287 nan 8.360 nan 0.000 0.435 223 F N 2.310 122.257 119.950 -0.004 0.000 2.507 223 F HA 0.535 5.061 4.527 -0.001 0.000 0.325 223 F C -0.656 175.119 175.800 -0.042 0.000 1.116 223 F CA -0.731 57.280 58.000 0.019 0.000 0.930 223 F CB 1.930 40.963 39.000 0.054 0.000 1.146 223 F HN 0.107 nan 8.300 nan 0.000 0.447 224 V N 1.850 121.809 119.914 0.076 0.000 2.686 224 V HA 0.683 4.802 4.120 -0.001 0.000 0.306 224 V C -0.646 175.423 176.094 -0.042 0.000 1.065 224 V CA -0.651 61.622 62.300 -0.044 0.000 0.894 224 V CB 2.016 33.756 31.823 -0.139 0.000 1.004 224 V HN 0.795 nan 8.190 nan 0.000 0.424 225 T N 3.017 117.509 114.554 -0.104 0.000 2.916 225 T HA 0.731 5.081 4.350 -0.001 0.000 0.298 225 T C -0.053 174.472 174.700 -0.293 0.000 1.031 225 T CA -0.323 61.679 62.100 -0.164 0.000 0.993 225 T CB 1.902 70.701 68.868 -0.116 0.000 1.045 225 T HN 1.037 nan 8.240 nan 0.000 0.454 226 A N 2.011 124.550 122.820 -0.468 0.000 2.354 226 A HA 0.891 5.210 4.320 -0.001 0.000 0.269 226 A C 0.244 177.504 177.584 -0.540 0.000 1.109 226 A CA -0.273 51.378 52.037 -0.642 0.000 0.800 226 A CB 0.145 18.330 19.000 -1.358 0.000 1.045 226 A HN 1.229 nan 8.150 nan 0.000 0.489 227 A N 0.100 122.523 122.820 -0.662 0.000 2.568 227 A HA 0.832 5.152 4.320 -0.001 0.000 0.291 227 A C 0.628 177.794 177.584 -0.696 0.000 1.159 227 A CA -0.031 51.612 52.037 -0.657 0.000 0.679 227 A CB 0.380 18.959 19.000 -0.702 0.000 1.285 227 A HN 2.602 nan 8.150 nan 0.000 0.428 228 G N -1.381 107.217 108.800 -0.337 0.000 2.201 228 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.212 228 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.212 228 G C -0.035 174.877 174.900 0.019 0.000 0.994 228 G CA 0.210 45.295 45.100 -0.024 0.000 0.644 228 G HN 0.922 nan 8.290 nan 0.000 0.508 229 I N 2.139 122.674 120.570 -0.059 0.000 2.441 229 I HA 0.580 4.749 4.170 -0.001 0.000 0.295 229 I C 0.835 177.021 176.117 0.115 0.000 0.994 229 I CA -0.315 60.961 61.300 -0.040 0.000 1.144 229 I CB 2.136 39.990 38.000 -0.244 0.000 1.314 229 I HN 0.261 nan 8.210 nan 0.000 0.445 230 T N 0.000 114.613 114.554 0.099 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 62.151 62.100 0.085 0.000 1.349 230 T CB 0.000 68.882 68.868 0.024 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658