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 3qgm_1_B DATA FIRST_RESID 3 DATA SEQUENCE PDKKGYIIDI DGVIGKSVTP IPEGVEGVKK LKELGKKIIF VSNNSTRSRR DATA SEQUENCE ILLERLRSFG LEVGEDEILV ATYATARFIA REKPNAKVFT TGEEGLIEEL DATA SEQUENCE RLAGLEIVDY DEAEYLVVGS NRKINFELXT KALRACLRGI RYIATNPDRI DATA SEQUENCE FPAEDGPIPG TGXIIGALYW XTGREPDVVV GKPSEVIXRE ALDILGLDAK DATA SEQUENCE DVAVVGDQID VDVAAGKAIG AETVLVLTGV TTRENLDQXI ERHGLKPDYV DATA SEQUENCE FNSLKDXVEA L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.273 177.300 -0.045 0.000 1.155 3 P CA 0.000 62.950 63.100 -0.250 0.000 0.800 3 P CB 0.000 31.476 31.700 -0.373 0.000 0.726 4 D N 1.066 121.466 120.400 -0.000 0.000 2.372 4 D HA 0.541 5.180 4.640 -0.001 0.000 0.243 4 D C -0.098 176.220 176.300 0.030 0.000 1.121 4 D CA 0.623 54.656 54.000 0.055 0.000 0.898 4 D CB 0.682 41.501 40.800 0.030 0.000 1.202 4 D HN -0.100 nan 8.370 nan 0.000 0.428 5 K N 0.618 121.043 120.400 0.042 0.000 2.579 5 K HA 0.291 4.610 4.320 -0.001 0.000 0.284 5 K C 0.198 176.756 176.600 -0.069 0.000 0.990 5 K CA -0.691 55.527 56.287 -0.114 0.000 0.880 5 K CB 1.176 33.421 32.500 -0.426 0.000 1.488 5 K HN 0.130 nan 8.250 nan 0.000 0.425 6 K N -0.251 120.088 120.400 -0.102 0.000 2.228 6 K HA 0.178 4.497 4.320 -0.001 0.000 0.202 6 K C 0.460 177.028 176.600 -0.054 0.000 1.051 6 K CA 0.835 57.093 56.287 -0.047 0.000 0.960 6 K CB 0.328 32.802 32.500 -0.043 0.000 0.743 6 K HN 0.611 nan 8.250 nan 0.000 0.458 7 G N -0.652 108.018 108.800 -0.216 0.000 2.690 7 G HA2 0.532 4.492 3.960 -0.001 0.000 0.291 7 G HA3 0.532 4.492 3.960 -0.001 0.000 0.291 7 G C -1.923 172.657 174.900 -0.534 0.000 1.403 7 G CA -0.580 44.410 45.100 -0.182 0.000 0.864 7 G HN -0.016 nan 8.290 nan 0.000 0.480 8 Y N -0.216 120.038 120.300 -0.076 0.000 2.386 8 Y HA 0.480 5.029 4.550 -0.001 0.000 0.334 8 Y C 0.090 175.925 175.900 -0.108 0.000 1.002 8 Y CA -0.705 57.347 58.100 -0.080 0.000 1.068 8 Y CB 2.301 40.705 38.460 -0.094 0.000 1.203 8 Y HN 0.359 nan 8.280 nan 0.000 0.443 9 I N 5.613 126.193 120.570 0.016 0.000 2.297 9 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 9 I C -0.618 175.527 176.117 0.046 0.000 1.033 9 I CA -0.201 61.100 61.300 0.002 0.000 1.253 9 I CB 0.479 38.481 38.000 0.003 0.000 1.396 9 I HN 0.456 nan 8.210 nan 0.000 0.476 10 I N 5.307 125.888 120.570 0.017 0.000 2.382 10 I HA 0.179 4.348 4.170 -0.001 0.000 0.285 10 I C -0.009 176.217 176.117 0.182 0.000 1.007 10 I CA -0.745 60.613 61.300 0.096 0.000 1.142 10 I CB 1.448 39.496 38.000 0.079 0.000 1.289 10 I HN 0.497 nan 8.210 nan 0.000 0.453 11 D N 5.523 126.016 120.400 0.155 0.000 2.506 11 D HA -0.002 4.637 4.640 -0.001 0.000 0.234 11 D C 0.768 177.188 176.300 0.200 0.000 1.143 11 D CA 0.717 54.810 54.000 0.156 0.000 0.871 11 D CB 1.054 41.921 40.800 0.111 0.000 1.190 11 D HN 0.412 nan 8.370 nan 0.000 0.459 12 I N 1.279 121.959 120.570 0.185 0.000 2.368 12 I HA -0.004 4.165 4.170 -0.001 0.000 0.238 12 I C 0.769 176.964 176.117 0.129 0.000 1.076 12 I CA 0.098 61.496 61.300 0.163 0.000 1.397 12 I CB -0.249 37.823 38.000 0.120 0.000 1.141 12 I HN 0.403 nan 8.210 nan 0.000 0.430 13 D N 0.405 120.877 120.400 0.121 0.000 2.383 13 D HA 0.329 4.968 4.640 -0.001 0.000 0.252 13 D C 0.796 177.147 176.300 0.084 0.000 1.166 13 D CA 1.296 55.363 54.000 0.112 0.000 0.879 13 D CB 0.760 41.642 40.800 0.137 0.000 1.164 13 D HN 0.495 nan 8.370 nan 0.000 0.462 14 G N 1.590 110.427 108.800 0.063 0.000 2.176 14 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.253 14 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.253 14 G C 0.812 175.738 174.900 0.043 0.000 0.979 14 G CA 0.377 45.502 45.100 0.041 0.000 0.641 14 G HN 0.469 nan 8.290 nan 0.000 0.530 15 V N -0.024 119.924 119.914 0.057 0.000 3.054 15 V HA 0.336 4.456 4.120 -0.001 0.000 0.227 15 V C 2.197 178.314 176.094 0.039 0.000 1.252 15 V CA 1.111 63.448 62.300 0.062 0.000 1.279 15 V CB -0.075 31.808 31.823 0.100 0.000 1.118 15 V HN 0.197 nan 8.190 nan 0.000 0.504 16 I N 0.046 120.648 120.570 0.054 0.000 3.172 16 I HA 0.385 4.554 4.170 -0.001 0.000 0.278 16 I C 1.026 177.086 176.117 -0.095 0.000 1.174 16 I CA 1.321 62.628 61.300 0.011 0.000 1.445 16 I CB -0.325 37.720 38.000 0.075 0.000 1.175 16 I HN 0.415 nan 8.210 nan 0.000 0.447 17 G N 0.763 109.564 108.800 0.002 0.000 2.695 17 G HA2 0.548 4.507 3.960 -0.001 0.000 0.290 17 G HA3 0.548 4.507 3.960 -0.001 0.000 0.290 17 G C -1.183 173.746 174.900 0.049 0.000 1.410 17 G CA -0.490 44.594 45.100 -0.028 0.000 0.844 17 G HN -0.090 nan 8.290 nan 0.000 0.478 18 K N 1.148 121.578 120.400 0.051 0.000 2.521 18 K HA 0.571 4.890 4.320 -0.001 0.000 0.248 18 K C 0.514 177.186 176.600 0.121 0.000 0.978 18 K CA 0.318 56.652 56.287 0.078 0.000 0.947 18 K CB 1.427 33.950 32.500 0.039 0.000 1.165 18 K HN 1.061 nan 8.250 nan 0.000 0.445 19 S N 1.247 117.037 115.700 0.149 0.000 3.938 19 S HA -0.258 4.212 4.470 -0.001 0.000 0.624 19 S C 1.138 175.840 174.600 0.169 0.000 2.186 19 S CA 1.386 59.670 58.200 0.140 0.000 4.144 19 S CB -1.032 62.244 63.200 0.127 0.000 0.230 19 S HN 0.263 nan 8.310 nan 0.000 0.755 20 V N 2.318 122.314 119.914 0.137 0.000 3.305 20 V HA 0.137 4.256 4.120 -0.001 0.000 0.269 20 V C 1.267 177.536 176.094 0.291 0.000 1.157 20 V CA 1.720 64.117 62.300 0.162 0.000 1.157 20 V CB -1.059 30.809 31.823 0.076 0.000 0.772 20 V HN 0.732 nan 8.190 nan 0.000 0.498 21 T N 3.153 117.829 114.554 0.204 0.000 2.767 21 T HA 0.333 4.682 4.350 -0.001 0.000 0.288 21 T C -2.449 172.185 174.700 -0.110 0.000 0.963 21 T CA -1.094 61.063 62.100 0.095 0.000 1.019 21 T CB 1.633 70.520 68.868 0.031 0.000 0.923 21 T HN 0.140 nan 8.240 nan 0.000 0.468 22 P HA 0.315 nan 4.420 nan 0.000 0.275 22 P C -0.660 176.376 177.300 -0.441 0.000 1.228 22 P CA -0.454 62.075 63.100 -0.952 0.000 0.786 22 P CB 0.643 31.768 31.700 -0.959 0.000 0.927 23 I N 4.796 125.129 120.570 -0.396 0.000 2.307 23 I HA 0.171 4.340 4.170 -0.001 0.000 0.287 23 I C -1.148 174.857 176.117 -0.186 0.000 1.054 23 I CA -2.308 58.868 61.300 -0.206 0.000 1.218 23 I CB 1.552 39.475 38.000 -0.128 0.000 1.398 23 I HN 0.226 nan 8.210 nan 0.000 0.475 24 P HA -0.193 nan 4.420 nan 0.000 0.216 24 P C 1.052 178.302 177.300 -0.082 0.000 1.150 24 P CA 1.471 64.502 63.100 -0.115 0.000 0.837 24 P CB 0.286 31.937 31.700 -0.082 0.000 0.786 25 E N -0.430 119.730 120.200 -0.066 0.000 2.153 25 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 25 E C 2.326 178.897 176.600 -0.048 0.000 0.988 25 E CA 1.242 57.613 56.400 -0.049 0.000 0.811 25 E CB -0.715 28.965 29.700 -0.033 0.000 0.746 25 E HN 0.308 nan 8.360 nan 0.000 0.466 26 G N 1.184 109.951 108.800 -0.055 0.000 2.414 26 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.215 26 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.215 26 G C 1.775 176.659 174.900 -0.027 0.000 1.188 26 G CA 0.697 45.776 45.100 -0.034 0.000 0.783 26 G HN 0.111 nan 8.290 nan 0.000 0.537 27 V N 0.837 120.710 119.914 -0.068 0.000 2.282 27 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 27 V C 2.616 178.701 176.094 -0.017 0.000 1.057 27 V CA 2.425 64.700 62.300 -0.041 0.000 1.032 27 V CB -0.482 31.287 31.823 -0.090 0.000 0.645 27 V HN 0.565 nan 8.190 nan 0.000 0.447 28 E N 0.054 120.233 120.200 -0.035 0.000 2.072 28 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 28 E C 2.310 178.888 176.600 -0.038 0.000 0.985 28 E CA 1.213 57.594 56.400 -0.033 0.000 0.801 28 E CB -0.444 29.233 29.700 -0.040 0.000 0.750 28 E HN 0.594 nan 8.360 nan 0.000 0.452 29 G N 0.689 109.461 108.800 -0.046 0.000 2.476 29 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 29 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 29 G C 1.656 176.522 174.900 -0.056 0.000 1.164 29 G CA 1.106 46.164 45.100 -0.069 0.000 0.768 29 G HN 0.238 nan 8.290 nan 0.000 0.560 30 V N 0.745 120.663 119.914 0.006 0.000 2.295 30 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 30 V C 2.812 178.921 176.094 0.025 0.000 1.049 30 V CA 2.367 64.701 62.300 0.057 0.000 1.024 30 V CB -0.482 31.455 31.823 0.190 0.000 0.648 30 V HN 0.373 nan 8.190 nan 0.000 0.447 31 K N -0.038 120.372 120.400 0.017 0.000 2.074 31 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 31 K C 2.234 178.823 176.600 -0.018 0.000 1.048 31 K CA 1.725 58.015 56.287 0.006 0.000 0.926 31 K CB -0.247 32.254 32.500 0.002 0.000 0.713 31 K HN 0.408 nan 8.250 nan 0.000 0.444 32 K N 0.648 121.023 120.400 -0.042 0.000 2.148 32 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 32 K C 2.095 178.646 176.600 -0.081 0.000 1.050 32 K CA 0.758 57.008 56.287 -0.062 0.000 0.942 32 K CB -0.010 32.441 32.500 -0.081 0.000 0.724 32 K HN 0.093 nan 8.250 nan 0.000 0.446 33 L N 0.987 122.146 121.223 -0.107 0.000 2.056 33 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 33 L C 2.312 179.139 176.870 -0.072 0.000 1.078 33 L CA 1.148 55.901 54.840 -0.147 0.000 0.749 33 L CB -0.232 41.687 42.059 -0.232 0.000 0.901 33 L HN 0.085 nan 8.230 nan 0.000 0.433 34 K N -0.159 120.220 120.400 -0.034 0.000 2.057 34 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 34 K C 1.928 178.523 176.600 -0.008 0.000 1.049 34 K CA 1.047 57.330 56.287 -0.005 0.000 0.931 34 K CB -0.291 32.220 32.500 0.018 0.000 0.714 34 K HN 0.275 nan 8.250 nan 0.000 0.440 35 E N 0.788 120.979 120.200 -0.016 0.000 2.204 35 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 35 E C 1.828 178.417 176.600 -0.017 0.000 0.990 35 E CA 0.651 57.042 56.400 -0.015 0.000 0.821 35 E CB -0.013 29.676 29.700 -0.019 0.000 0.750 35 E HN 0.257 nan 8.360 nan 0.000 0.477 36 L N -0.565 120.642 121.223 -0.026 0.000 2.599 36 L HA 0.065 4.404 4.340 -0.001 0.000 0.230 36 L C 1.341 178.209 176.870 -0.004 0.000 1.141 36 L CA 0.491 55.318 54.840 -0.021 0.000 0.877 36 L CB 0.064 42.102 42.059 -0.036 0.000 1.009 36 L HN 0.194 nan 8.230 nan 0.000 0.447 37 G N -0.622 108.178 108.800 -0.000 0.000 2.143 37 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.249 37 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.249 37 G C 0.226 175.141 174.900 0.024 0.000 0.981 37 G CA -0.157 44.950 45.100 0.010 0.000 0.665 37 G HN 0.146 nan 8.290 nan 0.000 0.528 38 K N 0.574 120.994 120.400 0.032 0.000 2.237 38 K HA 0.427 4.746 4.320 -0.001 0.000 0.270 38 K C 0.756 177.396 176.600 0.067 0.000 1.015 38 K CA -0.180 56.157 56.287 0.083 0.000 0.949 38 K CB 0.834 33.414 32.500 0.133 0.000 0.976 38 K HN 0.370 nan 8.250 nan 0.000 0.472 39 K N 1.623 122.069 120.400 0.076 0.000 2.144 39 K HA 0.444 4.763 4.320 -0.001 0.000 0.270 39 K C 0.016 176.640 176.600 0.040 0.000 1.005 39 K CA -0.255 56.053 56.287 0.036 0.000 0.932 39 K CB 0.699 33.206 32.500 0.012 0.000 1.021 39 K HN 0.408 nan 8.250 nan 0.000 0.462 40 I N 3.088 123.629 120.570 -0.048 0.000 2.619 40 I HA 0.423 4.592 4.170 -0.001 0.000 0.292 40 I C -0.966 174.994 176.117 -0.262 0.000 1.100 40 I CA -0.892 60.295 61.300 -0.188 0.000 1.043 40 I CB 1.936 39.719 38.000 -0.362 0.000 1.239 40 I HN 0.531 nan 8.210 nan 0.000 0.420 41 I N 4.954 125.347 120.570 -0.296 0.000 2.498 41 I HA 0.465 4.634 4.170 -0.001 0.000 0.290 41 I C -1.439 174.500 176.117 -0.296 0.000 1.032 41 I CA -0.460 60.712 61.300 -0.213 0.000 1.073 41 I CB 1.575 39.546 38.000 -0.049 0.000 1.251 41 I HN 0.310 nan 8.210 nan 0.000 0.426 42 F N 6.845 126.835 119.950 0.066 0.000 2.405 42 F HA 0.490 5.016 4.527 -0.001 0.000 0.355 42 F C -0.064 175.777 175.800 0.067 0.000 1.121 42 F CA -0.542 57.498 58.000 0.066 0.000 1.112 42 F CB 1.506 40.541 39.000 0.057 0.000 1.126 42 F HN 0.005 nan 8.300 nan 0.000 0.481 43 V N 2.625 122.670 119.914 0.218 0.000 2.495 43 V HA 0.659 4.778 4.120 -0.001 0.000 0.298 43 V C -0.445 175.731 176.094 0.137 0.000 1.031 43 V CA -0.582 61.807 62.300 0.149 0.000 0.871 43 V CB 1.830 33.711 31.823 0.097 0.000 0.988 43 V HN 0.762 nan 8.190 nan 0.000 0.432 44 S N 3.114 118.883 115.700 0.114 0.000 2.540 44 S HA 0.455 4.924 4.470 -0.001 0.000 0.275 44 S C 0.136 174.781 174.600 0.074 0.000 1.123 44 S CA -0.663 57.595 58.200 0.097 0.000 0.907 44 S CB 1.722 64.977 63.200 0.091 0.000 1.081 44 S HN 0.644 nan 8.310 nan 0.000 0.476 45 N N 2.578 121.318 118.700 0.067 0.000 2.398 45 N HA 0.118 4.858 4.740 -0.001 0.000 0.188 45 N C 0.039 175.573 175.510 0.040 0.000 1.122 45 N CA 0.053 53.133 53.050 0.049 0.000 0.866 45 N CB -0.292 38.226 38.487 0.051 0.000 0.970 45 N HN 0.593 nan 8.380 nan 0.000 0.462 46 N N 0.871 119.594 118.700 0.039 0.000 2.365 46 N HA -0.083 4.656 4.740 -0.001 0.000 0.265 46 N C 0.790 176.300 175.510 0.000 0.000 1.288 46 N CA 0.350 53.404 53.050 0.006 0.000 0.869 46 N CB 0.536 39.022 38.487 -0.000 0.000 1.071 46 N HN 0.177 nan 8.380 nan 0.000 0.480 47 S N 0.963 116.653 115.700 -0.017 0.000 2.575 47 S HA -0.027 4.442 4.470 -0.001 0.000 0.215 47 S C 1.363 175.948 174.600 -0.024 0.000 0.966 47 S CA 0.698 58.890 58.200 -0.013 0.000 0.911 47 S CB -0.029 63.164 63.200 -0.011 0.000 0.780 47 S HN 0.658 nan 8.310 nan 0.000 0.514 48 T N -1.644 112.886 114.554 -0.040 0.000 2.971 48 T HA 0.400 4.749 4.350 -0.001 0.000 0.252 48 T C 0.587 175.264 174.700 -0.038 0.000 1.022 48 T CA -0.473 61.600 62.100 -0.045 0.000 0.980 48 T CB 0.160 68.987 68.868 -0.069 0.000 1.044 48 T HN 0.046 nan 8.240 nan 0.000 0.501 49 R N 3.028 123.509 120.500 -0.032 0.000 2.407 49 R HA 0.592 4.931 4.340 -0.001 0.000 0.303 49 R C 0.275 176.567 176.300 -0.013 0.000 0.981 49 R CA -0.356 55.726 56.100 -0.030 0.000 0.905 49 R CB 1.535 31.813 30.300 -0.036 0.000 1.099 49 R HN 0.556 nan 8.270 nan 0.000 0.459 50 S N 1.132 116.820 115.700 -0.019 0.000 2.614 50 S HA 0.146 4.615 4.470 -0.001 0.000 0.265 50 S C 1.259 175.841 174.600 -0.031 0.000 1.303 50 S CA -0.588 57.604 58.200 -0.014 0.000 1.000 50 S CB 1.546 64.731 63.200 -0.024 0.000 0.935 50 S HN 0.708 nan 8.310 nan 0.000 0.551 51 R N 0.892 121.364 120.500 -0.048 0.000 2.105 51 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 51 R C 2.520 178.760 176.300 -0.100 0.000 1.135 51 R CA 1.700 57.741 56.100 -0.098 0.000 0.967 51 R CB -0.339 29.813 30.300 -0.247 0.000 0.861 51 R HN 0.845 nan 8.270 nan 0.000 0.442 52 R N 0.438 120.882 120.500 -0.092 0.000 2.091 52 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 52 R C 2.126 178.376 176.300 -0.084 0.000 1.136 52 R CA 1.907 57.956 56.100 -0.085 0.000 0.959 52 R CB -0.268 29.991 30.300 -0.069 0.000 0.856 52 R HN 0.328 nan 8.270 nan 0.000 0.437 53 I N 0.606 121.131 120.570 -0.075 0.000 2.252 53 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 53 I C 2.022 178.075 176.117 -0.106 0.000 1.102 53 I CA 0.740 61.990 61.300 -0.082 0.000 1.385 53 I CB -0.216 37.745 38.000 -0.065 0.000 1.064 53 I HN 0.259 nan 8.210 nan 0.000 0.414 54 L N 0.043 121.210 121.223 -0.094 0.000 2.093 54 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 54 L C 2.525 179.304 176.870 -0.152 0.000 1.085 54 L CA 1.492 56.264 54.840 -0.113 0.000 0.755 54 L CB -1.287 40.736 42.059 -0.061 0.000 0.904 54 L HN 0.281 nan 8.230 nan 0.000 0.435 55 L N 0.229 121.379 121.223 -0.121 0.000 2.012 55 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 55 L C 2.515 179.292 176.870 -0.155 0.000 1.073 55 L CA 1.833 56.599 54.840 -0.123 0.000 0.748 55 L CB -0.573 41.430 42.059 -0.094 0.000 0.891 55 L HN 0.202 nan 8.230 nan 0.000 0.431 56 E N -0.515 119.597 120.200 -0.148 0.000 2.274 56 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 56 E C 2.272 178.730 176.600 -0.237 0.000 0.996 56 E CA 0.705 57.013 56.400 -0.155 0.000 0.840 56 E CB -0.250 29.379 29.700 -0.119 0.000 0.772 56 E HN 0.548 nan 8.360 nan 0.000 0.491 57 R N 0.744 121.061 120.500 -0.304 0.000 2.073 57 R HA -0.019 4.320 4.340 -0.001 0.000 0.229 57 R C 2.440 178.225 176.300 -0.857 0.000 1.120 57 R CA 0.641 56.428 56.100 -0.523 0.000 0.967 57 R CB -0.152 29.873 30.300 -0.458 0.000 0.862 57 R HN 0.123 nan 8.270 nan 0.000 0.436 58 L N 0.225 121.092 121.223 -0.594 0.000 2.046 58 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 58 L C 2.724 179.426 176.870 -0.280 0.000 1.077 58 L CA 1.441 55.998 54.840 -0.472 0.000 0.747 58 L CB -0.454 41.368 42.059 -0.396 0.000 0.896 58 L HN 0.215 nan 8.230 nan 0.000 0.432 59 R N 0.213 120.581 120.500 -0.221 0.000 2.081 59 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 59 R C 2.521 178.757 176.300 -0.106 0.000 1.131 59 R CA 1.697 57.724 56.100 -0.121 0.000 0.960 59 R CB -0.394 29.848 30.300 -0.096 0.000 0.856 59 R HN 0.444 nan 8.270 nan 0.000 0.436 60 S N -0.166 115.422 115.700 -0.188 0.000 2.547 60 S HA -0.051 4.418 4.470 -0.001 0.000 0.235 60 S C 1.256 175.875 174.600 0.032 0.000 0.980 60 S CA 0.612 58.745 58.200 -0.110 0.000 0.941 60 S CB -0.153 62.956 63.200 -0.153 0.000 0.763 60 S HN 0.133 nan 8.310 nan 0.000 0.532 61 F N 1.930 121.848 119.950 -0.054 0.000 2.789 61 F HA 0.400 4.926 4.527 -0.001 0.000 0.300 61 F C 2.068 177.843 175.800 -0.041 0.000 1.132 61 F CA -0.695 57.275 58.000 -0.051 0.000 1.404 61 F CB -0.686 38.271 39.000 -0.071 0.000 1.114 61 F HN 0.424 nan 8.300 nan 0.000 0.584 62 G N 0.589 109.465 108.800 0.127 0.000 2.141 62 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.231 62 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.231 62 G C 0.059 174.991 174.900 0.054 0.000 0.984 62 G CA -0.192 44.949 45.100 0.067 0.000 0.660 62 G HN 0.246 nan 8.290 nan 0.000 0.525 63 L N 0.731 121.986 121.223 0.054 0.000 2.357 63 L HA 0.507 4.846 4.340 -0.001 0.000 0.273 63 L C 0.506 177.390 176.870 0.023 0.000 1.080 63 L CA -0.857 54.009 54.840 0.042 0.000 0.803 63 L CB 0.982 43.064 42.059 0.039 0.000 1.174 63 L HN 0.174 nan 8.230 nan 0.000 0.443 64 E N 3.018 123.241 120.200 0.038 0.000 2.044 64 E HA 0.407 4.757 4.350 -0.001 0.000 0.282 64 E C -1.187 175.446 176.600 0.056 0.000 1.031 64 E CA -0.343 56.077 56.400 0.033 0.000 0.824 64 E CB 1.357 31.076 29.700 0.031 0.000 1.076 64 E HN 0.214 nan 8.360 nan 0.000 0.395 65 V N 1.596 121.534 119.914 0.040 0.000 2.841 65 V HA 0.604 4.723 4.120 -0.001 0.000 0.310 65 V C 0.401 176.518 176.094 0.038 0.000 1.090 65 V CA -1.054 61.288 62.300 0.071 0.000 0.930 65 V CB 2.175 34.032 31.823 0.057 0.000 1.014 65 V HN 0.731 nan 8.190 nan 0.000 0.425 66 G N 1.154 109.985 108.800 0.051 0.000 2.471 66 G HA2 0.571 4.530 3.960 -0.001 0.000 0.332 66 G HA3 0.571 4.530 3.960 -0.001 0.000 0.332 66 G C 0.544 175.456 174.900 0.019 0.000 1.176 66 G CA 0.064 45.178 45.100 0.023 0.000 0.949 66 G HN 0.941 nan 8.290 nan 0.000 0.488 67 E N -0.216 119.974 120.200 -0.016 0.000 2.204 67 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 67 E C 0.604 177.176 176.600 -0.046 0.000 0.990 67 E CA 1.230 57.598 56.400 -0.053 0.000 0.821 67 E CB 0.051 29.695 29.700 -0.093 0.000 0.750 67 E HN 0.298 nan 8.360 nan 0.000 0.477 68 D N 1.235 121.633 120.400 -0.005 0.000 2.371 68 D HA -0.062 4.578 4.640 -0.001 0.000 0.221 68 D C 0.891 177.229 176.300 0.063 0.000 0.986 68 D CA 0.619 54.637 54.000 0.030 0.000 0.899 68 D CB 0.055 40.878 40.800 0.038 0.000 0.902 68 D HN 0.436 nan 8.370 nan 0.000 0.530 69 E N -0.204 120.044 120.200 0.080 0.000 2.489 69 E HA 0.040 4.389 4.350 -0.001 0.000 0.193 69 E C 0.130 176.856 176.600 0.209 0.000 1.057 69 E CA 0.126 56.601 56.400 0.124 0.000 0.866 69 E CB 0.776 30.581 29.700 0.175 0.000 0.916 69 E HN 0.145 nan 8.360 nan 0.000 0.500 70 I N 1.893 122.552 120.570 0.148 0.000 2.382 70 I HA 0.217 4.387 4.170 -0.001 0.000 0.286 70 I C -0.612 175.594 176.117 0.147 0.000 1.002 70 I CA -0.848 60.543 61.300 0.151 0.000 1.135 70 I CB 1.363 39.389 38.000 0.043 0.000 1.288 70 I HN -0.022 nan 8.210 nan 0.000 0.448 71 L N 8.519 129.862 121.223 0.199 0.000 2.433 71 L HA 0.448 4.788 4.340 -0.001 0.000 0.256 71 L C -0.649 176.335 176.870 0.191 0.000 1.063 71 L CA -0.327 54.663 54.840 0.250 0.000 0.922 71 L CB 1.328 43.504 42.059 0.195 0.000 1.238 71 L HN 0.364 nan 8.230 nan 0.000 0.466 72 V N 3.901 123.929 119.914 0.190 0.000 2.743 72 V HA 0.583 4.702 4.120 -0.001 0.000 0.301 72 V C 1.502 177.673 176.094 0.128 0.000 1.057 72 V CA 0.464 62.842 62.300 0.130 0.000 1.006 72 V CB 1.835 33.712 31.823 0.089 0.000 1.024 72 V HN 0.825 nan 8.190 nan 0.000 0.473 73 A N 3.354 126.220 122.820 0.076 0.000 1.978 73 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 73 A C 2.163 179.772 177.584 0.041 0.000 1.170 73 A CA 2.548 54.611 52.037 0.042 0.000 0.636 73 A CB -1.073 17.939 19.000 0.020 0.000 0.810 73 A HN 1.317 nan 8.150 nan 0.000 0.448 74 T N -2.958 111.632 114.554 0.060 0.000 2.652 74 T HA -0.303 4.046 4.350 -0.001 0.000 0.267 74 T C 1.888 176.651 174.700 0.105 0.000 1.039 74 T CA 1.737 63.875 62.100 0.062 0.000 1.153 74 T CB -0.690 68.211 68.868 0.055 0.000 0.863 74 T HN 0.486 nan 8.240 nan 0.000 0.428 75 Y N 2.792 123.097 120.300 0.007 0.000 2.163 75 Y HA 0.187 4.736 4.550 -0.001 0.000 0.288 75 Y C 2.832 178.748 175.900 0.027 0.000 1.136 75 Y CA 0.800 58.908 58.100 0.014 0.000 1.147 75 Y CB -1.150 37.320 38.460 0.017 0.000 0.987 75 Y HN 0.317 nan 8.280 nan 0.000 0.509 76 A N -0.603 122.155 122.820 -0.104 0.000 1.908 76 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 76 A C 2.248 179.779 177.584 -0.088 0.000 1.181 76 A CA 2.430 54.363 52.037 -0.173 0.000 0.627 76 A CB -1.362 17.609 19.000 -0.047 0.000 0.818 76 A HN 0.526 nan 8.150 nan 0.000 0.445 77 T N 0.185 114.713 114.554 -0.043 0.000 2.737 77 T HA 0.007 4.356 4.350 -0.001 0.000 0.265 77 T C 2.251 176.956 174.700 0.009 0.000 1.038 77 T CA 1.597 63.689 62.100 -0.014 0.000 1.144 77 T CB -0.464 68.393 68.868 -0.017 0.000 0.866 77 T HN 0.603 nan 8.240 nan 0.000 0.434 78 A N 2.460 125.266 122.820 -0.024 0.000 1.902 78 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 78 A C 2.329 179.871 177.584 -0.070 0.000 1.181 78 A CA 1.851 53.869 52.037 -0.032 0.000 0.623 78 A CB -0.566 18.441 19.000 0.012 0.000 0.818 78 A HN 0.645 nan 8.150 nan 0.000 0.443 79 R N -1.880 118.528 120.500 -0.154 0.000 2.115 79 R HA -0.056 4.283 4.340 -0.001 0.000 0.230 79 R C 1.962 178.205 176.300 -0.095 0.000 1.111 79 R CA 1.543 57.536 56.100 -0.177 0.000 0.976 79 R CB -0.704 29.372 30.300 -0.373 0.000 0.870 79 R HN 0.407 nan 8.270 nan 0.000 0.445 80 F N 1.971 121.820 119.950 -0.169 0.000 2.102 80 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 80 F C 2.023 177.748 175.800 -0.126 0.000 1.105 80 F CA 1.459 59.387 58.000 -0.120 0.000 1.239 80 F CB -0.033 38.911 39.000 -0.094 0.000 0.991 80 F HN -0.110 nan 8.300 nan 0.000 0.474 81 I N 0.165 120.735 120.570 0.000 0.000 2.252 81 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 81 I C 2.659 178.615 176.117 -0.269 0.000 1.102 81 I CA 1.146 62.301 61.300 -0.241 0.000 1.385 81 I CB -0.940 36.835 38.000 -0.375 0.000 1.064 81 I HN 0.228 nan 8.210 nan 0.000 0.414 82 A N 0.731 123.444 122.820 -0.179 0.000 1.972 82 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 82 A C 2.440 179.946 177.584 -0.130 0.000 1.169 82 A CA 1.517 53.476 52.037 -0.131 0.000 0.635 82 A CB -0.618 18.332 19.000 -0.083 0.000 0.810 82 A HN 0.362 nan 8.150 nan 0.000 0.446 83 R N -0.345 120.051 120.500 -0.173 0.000 2.075 83 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 83 R C 2.092 178.281 176.300 -0.185 0.000 1.126 83 R CA 1.780 57.773 56.100 -0.178 0.000 0.963 83 R CB -0.259 29.904 30.300 -0.228 0.000 0.858 83 R HN 0.664 nan 8.270 nan 0.000 0.435 84 E N 0.012 120.062 120.200 -0.251 0.000 2.107 84 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 84 E C -0.139 176.433 176.600 -0.047 0.000 0.982 84 E CA 0.840 57.139 56.400 -0.169 0.000 0.809 84 E CB 0.379 29.966 29.700 -0.187 0.000 0.756 84 E HN -0.041 nan 8.360 nan 0.000 0.459 85 K N 0.500 120.870 120.400 -0.051 0.000 2.790 85 K HA 0.251 4.570 4.320 -0.001 0.000 0.253 85 K C -2.897 173.693 176.600 -0.017 0.000 1.082 85 K CA -1.771 54.526 56.287 0.016 0.000 1.067 85 K CB 1.595 34.188 32.500 0.155 0.000 1.284 85 K HN -0.195 nan 8.250 nan 0.000 0.529 86 P HA 0.086 nan 4.420 nan 0.000 0.266 86 P C -0.838 176.461 177.300 -0.002 0.000 1.195 86 P CA 0.405 63.492 63.100 -0.021 0.000 0.768 86 P CB 0.342 32.032 31.700 -0.016 0.000 0.838 87 N N -1.088 117.608 118.700 -0.007 0.000 2.714 87 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 87 N C -0.127 175.399 175.510 0.027 0.000 1.117 87 N CA 0.315 53.370 53.050 0.008 0.000 0.719 87 N CB -1.564 36.931 38.487 0.014 0.000 1.081 87 N HN 0.546 nan 8.380 nan 0.000 0.557 88 A N 0.478 123.311 122.820 0.022 0.000 2.531 88 A HA 0.210 4.529 4.320 -0.001 0.000 0.236 88 A C 0.502 178.139 177.584 0.088 0.000 1.062 88 A CA 0.410 52.496 52.037 0.083 0.000 0.760 88 A CB 0.359 19.375 19.000 0.027 0.000 0.995 88 A HN 0.277 nan 8.150 nan 0.000 0.501 89 K N 0.816 121.299 120.400 0.139 0.000 2.276 89 K HA 0.446 4.766 4.320 -0.001 0.000 0.285 89 K C -0.393 176.322 176.600 0.192 0.000 1.062 89 K CA -0.268 56.097 56.287 0.129 0.000 0.918 89 K CB 1.214 33.778 32.500 0.107 0.000 1.055 89 K HN 0.599 nan 8.250 nan 0.000 0.477 90 V N 0.550 120.556 119.914 0.153 0.000 2.604 90 V HA 0.602 4.722 4.120 -0.001 0.000 0.305 90 V C -1.042 175.165 176.094 0.188 0.000 1.043 90 V CA -1.075 61.334 62.300 0.182 0.000 0.888 90 V CB 1.240 33.121 31.823 0.096 0.000 0.995 90 V HN 0.646 nan 8.190 nan 0.000 0.429 91 F N 3.254 123.268 119.950 0.106 0.000 2.436 91 F HA 0.817 5.343 4.527 -0.002 0.000 0.340 91 F C -0.019 175.829 175.800 0.079 0.000 1.113 91 F CA 0.013 58.065 58.000 0.087 0.000 1.022 91 F CB 1.855 40.915 39.000 0.101 0.000 1.128 91 F HN 0.878 nan 8.300 nan 0.000 0.466 92 T N 2.746 116.672 114.554 -1.046 0.000 2.893 92 T HA 0.312 4.661 4.350 -0.001 0.000 0.291 92 T C 0.684 174.880 174.700 -0.839 0.000 1.028 92 T CA 0.069 61.754 62.100 -0.692 0.000 0.995 92 T CB 1.422 70.115 68.868 -0.291 0.000 1.051 92 T HN 0.770 nan 8.240 nan 0.000 0.470 93 T N 0.649 114.966 114.554 -0.395 0.000 3.129 93 T HA 0.321 4.671 4.350 -0.001 0.000 0.251 93 T C 1.094 175.719 174.700 -0.124 0.000 1.117 93 T CA 0.089 62.073 62.100 -0.193 0.000 1.034 93 T CB -0.184 68.659 68.868 -0.042 0.000 0.968 93 T HN 0.650 nan 8.240 nan 0.000 0.526 94 G N 0.509 109.228 108.800 -0.135 0.000 2.588 94 G HA2 0.500 4.459 3.960 -0.001 0.000 0.281 94 G HA3 0.500 4.459 3.960 -0.001 0.000 0.281 94 G C -0.338 174.522 174.900 -0.068 0.000 1.236 94 G CA -0.772 44.281 45.100 -0.078 0.000 0.969 94 G HN 0.438 nan 8.290 nan 0.000 0.504 95 E N -1.073 119.098 120.200 -0.048 0.000 2.359 95 E HA 0.125 4.474 4.350 -0.001 0.000 0.255 95 E C 0.977 177.555 176.600 -0.036 0.000 1.191 95 E CA -0.495 55.881 56.400 -0.039 0.000 0.952 95 E CB 0.989 30.666 29.700 -0.037 0.000 1.152 95 E HN 0.518 nan 8.360 nan 0.000 0.496 96 E N 0.685 120.867 120.200 -0.029 0.000 2.110 96 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 96 E C 1.772 178.359 176.600 -0.021 0.000 0.988 96 E CA 1.841 58.227 56.400 -0.024 0.000 0.804 96 E CB -0.593 29.095 29.700 -0.020 0.000 0.745 96 E HN 0.663 nan 8.360 nan 0.000 0.458 97 G N 0.509 109.295 108.800 -0.023 0.000 2.422 97 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 97 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 97 G C 1.469 176.365 174.900 -0.008 0.000 1.146 97 G CA 0.871 45.961 45.100 -0.018 0.000 0.769 97 G HN 0.351 nan 8.290 nan 0.000 0.547 98 L N 0.923 122.138 121.223 -0.014 0.000 2.005 98 L HA 0.100 4.439 4.340 -0.001 0.000 0.207 98 L C 2.696 179.560 176.870 -0.011 0.000 1.072 98 L CA 1.331 56.165 54.840 -0.009 0.000 0.744 98 L CB -0.645 41.401 42.059 -0.022 0.000 0.895 98 L HN 0.261 nan 8.230 nan 0.000 0.433 99 I N -0.401 120.155 120.570 -0.024 0.000 2.194 99 I HA -0.289 3.880 4.170 -0.001 0.000 0.246 99 I C 2.472 178.584 176.117 -0.008 0.000 1.093 99 I CA 1.377 62.663 61.300 -0.023 0.000 1.355 99 I CB -0.345 37.638 38.000 -0.030 0.000 1.046 99 I HN 0.327 nan 8.210 nan 0.000 0.413 100 E N 0.895 121.093 120.200 -0.004 0.000 2.110 100 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 100 E C 2.045 178.654 176.600 0.016 0.000 0.988 100 E CA 1.295 57.696 56.400 0.002 0.000 0.804 100 E CB -0.061 29.636 29.700 -0.004 0.000 0.745 100 E HN 0.340 nan 8.360 nan 0.000 0.458 101 E N 0.049 120.267 120.200 0.030 0.000 2.106 101 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 101 E C 2.335 178.967 176.600 0.053 0.000 0.984 101 E CA 0.543 56.984 56.400 0.068 0.000 0.806 101 E CB -0.261 29.504 29.700 0.108 0.000 0.750 101 E HN 0.341 nan 8.360 nan 0.000 0.458 102 L N 0.389 121.626 121.223 0.023 0.000 2.012 102 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 102 L C 2.692 179.566 176.870 0.007 0.000 1.073 102 L CA 1.367 56.210 54.840 0.006 0.000 0.748 102 L CB -0.376 41.677 42.059 -0.010 0.000 0.891 102 L HN 0.031 nan 8.230 nan 0.000 0.431 103 R N -0.098 120.408 120.500 0.010 0.000 2.075 103 R HA -0.107 4.232 4.340 -0.001 0.000 0.232 103 R C 2.332 178.641 176.300 0.016 0.000 1.126 103 R CA 1.102 57.208 56.100 0.010 0.000 0.963 103 R CB -0.431 29.873 30.300 0.007 0.000 0.858 103 R HN 0.289 nan 8.270 nan 0.000 0.435 104 L N 0.241 121.478 121.223 0.025 0.000 2.127 104 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 104 L C 2.272 179.167 176.870 0.043 0.000 1.089 104 L CA 1.153 56.013 54.840 0.033 0.000 0.757 104 L CB -0.363 41.721 42.059 0.043 0.000 0.899 104 L HN 0.255 nan 8.230 nan 0.000 0.434 105 A N -0.887 121.959 122.820 0.044 0.000 2.238 105 A HA 0.304 4.623 4.320 -0.001 0.000 0.208 105 A C 1.673 179.261 177.584 0.007 0.000 1.177 105 A CA 0.751 52.807 52.037 0.033 0.000 0.804 105 A CB -0.340 18.671 19.000 0.017 0.000 0.823 105 A HN 0.535 nan 8.150 nan 0.000 0.482 106 G N -1.492 107.312 108.800 0.007 0.000 2.159 106 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.227 106 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.227 106 G C 0.075 174.974 174.900 -0.002 0.000 0.986 106 G CA 0.134 45.236 45.100 0.002 0.000 0.651 106 G HN 0.403 nan 8.290 nan 0.000 0.523 107 L N 0.297 121.516 121.223 -0.007 0.000 2.421 107 L HA 0.626 4.966 4.340 -0.001 0.000 0.263 107 L C 0.682 177.556 176.870 0.007 0.000 1.122 107 L CA -0.616 54.219 54.840 -0.009 0.000 0.804 107 L CB 1.154 43.195 42.059 -0.031 0.000 1.150 107 L HN 0.225 nan 8.230 nan 0.000 0.457 108 E N 2.063 122.276 120.200 0.021 0.000 2.133 108 E HA 0.290 4.639 4.350 -0.001 0.000 0.274 108 E C -0.988 175.638 176.600 0.043 0.000 0.930 108 E CA -0.868 55.550 56.400 0.030 0.000 0.770 108 E CB 1.195 30.915 29.700 0.034 0.000 1.104 108 E HN 0.311 nan 8.360 nan 0.000 0.403 109 I N 5.820 126.412 120.570 0.037 0.000 2.452 109 I HA 0.111 4.280 4.170 -0.001 0.000 0.287 109 I C 0.517 176.675 176.117 0.069 0.000 1.079 109 I CA -0.067 61.261 61.300 0.046 0.000 1.387 109 I CB 0.067 38.082 38.000 0.024 0.000 1.404 109 I HN 0.337 nan 8.210 nan 0.000 0.522 110 V N 3.554 123.535 119.914 0.111 0.000 3.167 110 V HA 0.647 4.766 4.120 -0.001 0.000 0.310 110 V C -0.364 175.845 176.094 0.192 0.000 1.207 110 V CA -1.045 61.322 62.300 0.113 0.000 1.059 110 V CB 2.246 34.118 31.823 0.082 0.000 1.079 110 V HN 0.520 nan 8.190 nan 0.000 0.446 111 D N 0.527 120.989 120.400 0.103 0.000 2.360 111 D HA 0.176 4.815 4.640 -0.001 0.000 0.242 111 D C 0.836 177.102 176.300 -0.057 0.000 1.184 111 D CA 0.717 54.747 54.000 0.050 0.000 0.930 111 D CB 0.421 41.145 40.800 -0.126 0.000 1.161 111 D HN 0.910 nan 8.370 nan 0.000 0.447 112 Y N 0.074 120.210 120.300 -0.273 0.000 2.224 112 Y HA -0.171 4.378 4.550 -0.002 0.000 0.289 112 Y C 1.349 177.129 175.900 -0.200 0.000 1.146 112 Y CA 1.470 59.290 58.100 -0.467 0.000 1.182 112 Y CB -0.573 37.411 38.460 -0.794 0.000 0.983 112 Y HN 0.212 nan 8.280 nan 0.000 0.524 113 D N 0.104 120.112 120.400 -0.653 0.000 2.347 113 D HA -0.108 4.532 4.640 -0.001 0.000 0.213 113 D C 1.041 177.236 176.300 -0.175 0.000 0.985 113 D CA 0.958 54.739 54.000 -0.364 0.000 0.879 113 D CB -0.484 40.019 40.800 -0.494 0.000 0.919 113 D HN 0.704 nan 8.370 nan 0.000 0.526 114 E N 0.033 120.151 120.200 -0.137 0.000 2.460 114 E HA 0.276 4.626 4.350 -0.001 0.000 0.200 114 E C 0.572 177.181 176.600 0.014 0.000 1.011 114 E CA -0.094 56.276 56.400 -0.052 0.000 0.912 114 E CB 0.543 30.216 29.700 -0.044 0.000 0.953 114 E HN 0.248 nan 8.360 nan 0.000 0.494 115 A N 1.571 124.420 122.820 0.049 0.000 2.445 115 A HA 0.021 4.340 4.320 -0.001 0.000 0.242 115 A C 0.644 178.286 177.584 0.096 0.000 1.075 115 A CA -0.019 52.092 52.037 0.123 0.000 0.777 115 A CB 0.346 19.478 19.000 0.220 0.000 1.013 115 A HN 0.105 nan 8.150 nan 0.000 0.493 116 E N -0.237 120.043 120.200 0.134 0.000 2.364 116 E HA 0.087 4.436 4.350 -0.001 0.000 0.196 116 E C -1.070 175.490 176.600 -0.066 0.000 0.990 116 E CA 0.646 57.078 56.400 0.054 0.000 0.886 116 E CB 0.269 30.043 29.700 0.124 0.000 0.866 116 E HN 0.701 nan 8.360 nan 0.000 0.493 117 Y N 0.187 120.553 120.300 0.111 0.000 2.406 117 Y HA 0.301 4.850 4.550 -0.001 0.000 0.340 117 Y C -0.761 175.240 175.900 0.168 0.000 0.975 117 Y CA -1.279 56.903 58.100 0.136 0.000 1.056 117 Y CB 1.551 40.087 38.460 0.127 0.000 1.210 117 Y HN -0.095 nan 8.280 nan 0.000 0.448 118 L N 4.653 126.056 121.223 0.300 0.000 2.260 118 L HA 0.639 4.978 4.340 -0.001 0.000 0.289 118 L C -1.200 175.844 176.870 0.289 0.000 1.057 118 L CA -0.385 54.620 54.840 0.275 0.000 0.811 118 L CB 0.536 42.659 42.059 0.107 0.000 1.184 118 L HN 0.414 nan 8.230 nan 0.000 0.429 119 V N 6.552 126.583 119.914 0.194 0.000 2.313 119 V HA 0.350 4.470 4.120 -0.001 0.000 0.278 119 V C -0.141 176.002 176.094 0.081 0.000 1.017 119 V CA -0.669 61.717 62.300 0.144 0.000 0.823 119 V CB 1.490 33.356 31.823 0.071 0.000 1.010 119 V HN 0.526 nan 8.190 nan 0.000 0.443 120 V N 4.827 124.837 119.914 0.161 0.000 2.406 120 V HA 0.786 4.905 4.120 -0.001 0.000 0.272 120 V C 0.794 176.932 176.094 0.074 0.000 1.043 120 V CA 0.167 62.542 62.300 0.127 0.000 0.915 120 V CB 1.264 33.237 31.823 0.250 0.000 0.988 120 V HN 0.935 nan 8.190 nan 0.000 0.466 121 G N 2.665 111.479 108.800 0.024 0.000 2.619 121 G HA2 0.503 4.462 3.960 -0.001 0.000 0.296 121 G HA3 0.503 4.462 3.960 -0.001 0.000 0.296 121 G C -0.626 174.275 174.900 0.001 0.000 1.334 121 G CA -0.537 44.568 45.100 0.009 0.000 0.934 121 G HN 0.569 nan 8.290 nan 0.000 0.476 122 S N -0.165 115.533 115.700 -0.003 0.000 2.568 122 S HA 0.313 4.782 4.470 -0.001 0.000 0.282 122 S C -0.030 174.557 174.600 -0.022 0.000 1.338 122 S CA -0.205 57.990 58.200 -0.009 0.000 1.045 122 S CB 0.302 63.488 63.200 -0.024 0.000 0.873 122 S HN 0.597 nan 8.310 nan 0.000 0.516 123 N N 2.005 120.696 118.700 -0.016 0.000 2.519 123 N HA 0.266 5.005 4.740 -0.001 0.000 0.291 123 N C -0.085 175.419 175.510 -0.011 0.000 1.107 123 N CA -0.500 52.538 53.050 -0.018 0.000 0.904 123 N CB 1.070 39.548 38.487 -0.015 0.000 1.500 123 N HN 0.549 nan 8.380 nan 0.000 0.510 124 R N 1.299 121.788 120.500 -0.019 0.000 2.316 124 R HA 0.116 4.456 4.340 -0.001 0.000 0.202 124 R C 0.456 176.757 176.300 0.001 0.000 1.029 124 R CA 0.731 56.824 56.100 -0.011 0.000 1.018 124 R CB 0.322 30.608 30.300 -0.023 0.000 0.888 124 R HN 0.238 nan 8.270 nan 0.000 0.471 125 K N 0.650 121.051 120.400 0.003 0.000 2.514 125 K HA 0.149 4.468 4.320 -0.001 0.000 0.207 125 K C -0.040 176.574 176.600 0.023 0.000 1.035 125 K CA -0.571 55.724 56.287 0.013 0.000 1.113 125 K CB 0.093 32.599 32.500 0.010 0.000 0.846 125 K HN 0.058 nan 8.250 nan 0.000 0.491 126 I N 3.083 123.666 120.570 0.022 0.000 2.815 126 I HA -0.141 4.028 4.170 -0.001 0.000 0.291 126 I C 0.068 176.214 176.117 0.048 0.000 1.209 126 I CA 0.511 61.830 61.300 0.031 0.000 1.431 126 I CB 0.223 38.239 38.000 0.027 0.000 1.351 126 I HN 0.352 nan 8.210 nan 0.000 0.585 127 N N 4.929 123.666 118.700 0.063 0.000 3.344 127 N HA 0.169 4.909 4.740 -0.001 0.000 0.296 127 N C -0.034 175.554 175.510 0.130 0.000 1.571 127 N CA -0.562 52.549 53.050 0.101 0.000 0.844 127 N CB -0.154 38.392 38.487 0.099 0.000 1.718 127 N HN 0.402 nan 8.380 nan 0.000 0.589 128 F N 0.224 120.181 119.950 0.012 0.000 2.206 128 F HA 0.150 4.678 4.527 0.001 0.000 0.298 128 F C 2.239 178.039 175.800 0.001 0.000 1.090 128 F CA 1.571 59.573 58.000 0.004 0.000 1.323 128 F CB 0.134 39.134 39.000 0.001 0.000 1.028 128 F HN 0.777 nan 8.300 nan 0.000 0.492 129 E N 0.516 120.817 120.200 0.168 0.000 2.051 129 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 129 E C 1.270 177.866 176.600 -0.006 0.000 0.991 129 E CA 0.500 56.939 56.400 0.065 0.000 0.799 129 E CB -0.230 29.534 29.700 0.107 0.000 0.748 129 E HN 0.304 nan 8.360 nan 0.000 0.449 133 K N 2.039 122.177 120.400 -0.437 0.000 2.032 133 K HA 0.052 4.371 4.320 -0.001 0.000 0.209 133 K C 2.492 178.737 176.600 -0.591 0.000 1.048 133 K CA 1.612 57.480 56.287 -0.697 0.000 0.927 133 K CB -0.259 32.022 32.500 -0.365 0.000 0.712 133 K HN 0.351 nan 8.250 nan 0.000 0.441 134 A N 1.571 124.277 122.820 -0.191 0.000 1.902 134 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 134 A C 2.141 179.609 177.584 -0.192 0.000 1.181 134 A CA 1.337 53.347 52.037 -0.045 0.000 0.623 134 A CB -0.611 18.421 19.000 0.053 0.000 0.818 134 A HN 0.276 nan 8.150 nan 0.000 0.443 135 L N -0.066 121.020 121.223 -0.229 0.000 1.989 135 L HA -0.182 4.157 4.340 -0.001 0.000 0.211 135 L C 2.418 179.145 176.870 -0.239 0.000 1.071 135 L CA 2.276 56.988 54.840 -0.213 0.000 0.749 135 L CB -0.642 41.288 42.059 -0.215 0.000 0.890 135 L HN 0.366 nan 8.230 nan 0.000 0.431 136 R N -0.478 119.804 120.500 -0.363 0.000 2.081 136 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 136 R C 2.290 178.475 176.300 -0.190 0.000 1.131 136 R CA 1.291 57.191 56.100 -0.333 0.000 0.960 136 R CB -0.699 29.216 30.300 -0.642 0.000 0.856 136 R HN 0.571 nan 8.270 nan 0.000 0.436 137 A N 0.370 123.053 122.820 -0.228 0.000 1.933 137 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 137 A C 2.354 179.887 177.584 -0.086 0.000 1.175 137 A CA 1.493 53.475 52.037 -0.092 0.000 0.628 137 A CB -0.970 17.971 19.000 -0.098 0.000 0.814 137 A HN 0.533 nan 8.150 nan 0.000 0.444 138 C N -0.652 118.560 119.300 -0.147 0.000 2.446 138 C HA 0.021 4.481 4.460 -0.001 0.000 0.277 138 C C 2.604 177.550 174.990 -0.073 0.000 1.275 138 C CA 1.054 59.981 59.018 -0.152 0.000 1.727 138 C CB -1.479 26.135 27.740 -0.211 0.000 2.010 138 C HN 0.603 nan 8.230 nan 0.000 0.486 139 L N 0.161 121.337 121.223 -0.077 0.000 2.201 139 L HA -0.082 4.257 4.340 -0.001 0.000 0.212 139 L C 2.772 179.625 176.870 -0.029 0.000 1.105 139 L CA 1.226 56.035 54.840 -0.051 0.000 0.775 139 L CB -0.619 41.402 42.059 -0.062 0.000 0.913 139 L HN 0.342 nan 8.230 nan 0.000 0.440 140 R N 0.046 120.532 120.500 -0.023 0.000 2.285 140 R HA -0.042 4.297 4.340 -0.001 0.000 0.213 140 R C 1.479 177.776 176.300 -0.005 0.000 1.068 140 R CA 0.684 56.780 56.100 -0.006 0.000 1.004 140 R CB -0.202 30.103 30.300 0.008 0.000 0.873 140 R HN 0.506 nan 8.270 nan 0.000 0.467 141 G N 1.672 110.472 108.800 -0.001 0.000 2.159 141 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.256 141 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.256 141 G C 0.397 175.303 174.900 0.010 0.000 0.977 141 G CA 0.381 45.488 45.100 0.011 0.000 0.652 141 G HN 0.474 nan 8.290 nan 0.000 0.531 142 I N -1.764 118.807 120.570 0.002 0.000 3.060 142 I HA 0.584 4.753 4.170 -0.001 0.000 0.285 142 I C 0.932 177.048 176.117 -0.000 0.000 1.190 142 I CA -0.910 60.377 61.300 -0.022 0.000 1.363 142 I CB 0.457 38.445 38.000 -0.020 0.000 1.396 142 I HN 0.143 nan 8.210 nan 0.000 0.607 143 R N 2.717 123.152 120.500 -0.109 0.000 2.522 143 R HA 0.055 4.394 4.340 -0.001 0.000 0.284 143 R C -1.382 175.007 176.300 0.148 0.000 1.032 143 R CA 0.058 56.113 56.100 -0.075 0.000 1.049 143 R CB 0.279 30.337 30.300 -0.403 0.000 0.956 143 R HN 0.672 nan 8.270 nan 0.000 0.422 144 Y N 7.100 127.442 120.300 0.070 0.000 2.332 144 Y HA 0.380 4.930 4.550 -0.001 0.000 0.326 144 Y C -1.490 174.478 175.900 0.113 0.000 0.978 144 Y CA -1.778 56.387 58.100 0.107 0.000 1.205 144 Y CB 0.854 39.360 38.460 0.076 0.000 1.131 144 Y HN 0.365 nan 8.280 nan 0.000 0.462 145 I N 5.749 126.543 120.570 0.373 0.000 2.404 145 I HA 0.677 4.846 4.170 -0.001 0.000 0.293 145 I C -0.065 176.130 176.117 0.130 0.000 0.992 145 I CA -0.900 60.482 61.300 0.137 0.000 1.149 145 I CB 1.136 39.233 38.000 0.162 0.000 1.315 145 I HN 0.753 nan 8.210 nan 0.000 0.446 146 A N 3.714 126.520 122.820 -0.023 0.000 2.337 146 A HA 0.596 4.916 4.320 -0.001 0.000 0.329 146 A C 1.028 178.596 177.584 -0.027 0.000 1.146 146 A CA -0.215 51.837 52.037 0.023 0.000 0.800 146 A CB 0.955 19.954 19.000 -0.002 0.000 1.220 146 A HN 0.855 nan 8.150 nan 0.000 0.472 147 T N -0.594 113.961 114.554 0.000 0.000 2.821 147 T HA -0.007 4.342 4.350 -0.001 0.000 0.267 147 T C 0.513 175.196 174.700 -0.029 0.000 1.046 147 T CA 1.290 63.379 62.100 -0.019 0.000 1.139 147 T CB -0.757 68.110 68.868 -0.001 0.000 0.871 147 T HN 1.106 nan 8.240 nan 0.000 0.454 148 N N -0.224 118.467 118.700 -0.016 0.000 2.859 148 N HA 0.396 5.135 4.740 -0.001 0.000 0.250 148 N C -3.068 172.439 175.510 -0.005 0.000 1.341 148 N CA -1.613 51.429 53.050 -0.013 0.000 0.881 148 N CB 1.323 39.814 38.487 0.007 0.000 1.516 148 N HN -0.192 nan 8.380 nan 0.000 0.503 149 P HA 0.185 nan 4.420 nan 0.000 0.267 149 P C -0.936 176.373 177.300 0.015 0.000 1.289 149 P CA 0.183 63.280 63.100 -0.005 0.000 0.866 149 P CB -0.021 31.664 31.700 -0.025 0.000 1.309 150 D N 0.639 121.056 120.400 0.028 0.000 2.533 150 D HA 0.019 4.658 4.640 -0.001 0.000 0.236 150 D C 1.429 177.762 176.300 0.054 0.000 1.137 150 D CA 0.490 54.517 54.000 0.046 0.000 0.867 150 D CB 0.848 41.693 40.800 0.076 0.000 1.170 150 D HN -0.016 nan 8.370 nan 0.000 0.474 151 R N 1.673 122.203 120.500 0.051 0.000 2.112 151 R HA 0.283 4.622 4.340 -0.001 0.000 0.216 151 R C 0.245 176.584 176.300 0.065 0.000 1.080 151 R CA 0.515 56.645 56.100 0.050 0.000 0.996 151 R CB 0.317 30.639 30.300 0.036 0.000 0.902 151 R HN 0.459 nan 8.270 nan 0.000 0.449 152 I N 0.250 120.867 120.570 0.078 0.000 2.571 152 I HA 0.187 4.356 4.170 -0.001 0.000 0.289 152 I C -1.490 174.701 176.117 0.125 0.000 1.115 152 I CA -0.930 60.423 61.300 0.088 0.000 1.045 152 I CB 2.546 40.574 38.000 0.047 0.000 1.238 152 I HN -0.098 nan 8.210 nan 0.000 0.424 153 F N 9.202 129.161 119.950 0.014 0.000 2.415 153 F HA 0.576 5.103 4.527 -0.001 0.000 0.348 153 F C -2.105 173.704 175.800 0.015 0.000 1.119 153 F CA -2.336 55.673 58.000 0.015 0.000 1.069 153 F CB 1.435 40.444 39.000 0.015 0.000 1.124 153 F HN 0.170 nan 8.300 nan 0.000 0.472 154 P HA 0.185 nan 4.420 nan 0.000 0.268 154 P C -0.799 176.236 177.300 -0.442 0.000 1.541 154 P CA 0.127 62.974 63.100 -0.421 0.000 1.093 154 P CB 0.396 31.871 31.700 -0.375 0.000 1.551 155 A N 3.585 126.386 122.820 -0.031 0.000 2.259 155 A HA 0.180 4.499 4.320 -0.001 0.000 0.278 155 A C 1.563 179.183 177.584 0.059 0.000 1.107 155 A CA -0.390 51.745 52.037 0.164 0.000 0.828 155 A CB 0.235 19.402 19.000 0.278 0.000 1.111 155 A HN 0.449 nan 8.150 nan 0.000 0.498 156 E N -0.476 119.776 120.200 0.088 0.000 2.058 156 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 156 E C 0.914 177.536 176.600 0.036 0.000 0.997 156 E CA 1.857 58.286 56.400 0.049 0.000 0.801 156 E CB -0.070 29.664 29.700 0.057 0.000 0.746 156 E HN 0.807 nan 8.360 nan 0.000 0.450 157 D N -0.528 119.900 120.400 0.048 0.000 2.310 157 D HA 0.001 4.640 4.640 -0.001 0.000 0.212 157 D C 0.485 176.802 176.300 0.029 0.000 0.965 157 D CA 1.114 55.136 54.000 0.036 0.000 0.879 157 D CB 0.299 41.124 40.800 0.042 0.000 0.921 157 D HN 0.289 nan 8.370 nan 0.000 0.510 158 G N -1.145 107.674 108.800 0.031 0.000 2.334 158 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.315 158 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.315 158 G C -2.763 172.155 174.900 0.029 0.000 1.284 158 G CA -0.755 44.356 45.100 0.018 0.000 0.985 158 G HN -0.039 nan 8.290 nan 0.000 0.504 159 P HA 0.487 nan 4.420 nan 0.000 0.268 159 P C 0.119 177.461 177.300 0.069 0.000 1.205 159 P CA 0.055 63.175 63.100 0.034 0.000 0.771 159 P CB 0.663 32.373 31.700 0.018 0.000 0.858 160 I N -0.809 119.831 120.570 0.117 0.000 2.934 160 I HA 0.679 4.849 4.170 -0.001 0.000 0.306 160 I C -2.960 173.226 176.117 0.115 0.000 1.110 160 I CA -3.586 57.783 61.300 0.114 0.000 1.019 160 I CB 2.387 40.465 38.000 0.132 0.000 1.227 160 I HN -0.001 nan 8.210 nan 0.000 0.434 161 P HA 0.224 nan 4.420 nan 0.000 0.268 161 P C -0.133 177.215 177.300 0.081 0.000 1.205 161 P CA 0.217 63.358 63.100 0.068 0.000 0.771 161 P CB 0.851 32.578 31.700 0.045 0.000 0.858 162 G N 0.862 109.713 108.800 0.085 0.000 2.671 162 G HA2 0.233 4.193 3.960 -0.001 0.000 0.275 162 G HA3 0.233 4.193 3.960 -0.001 0.000 0.275 162 G C 0.899 175.830 174.900 0.051 0.000 1.368 162 G CA -0.289 44.858 45.100 0.078 0.000 1.044 162 G HN 0.330 nan 8.290 nan 0.000 0.543 163 T N 0.296 114.877 114.554 0.044 0.000 2.803 163 T HA -0.007 4.342 4.350 -0.001 0.000 0.269 163 T C 1.691 176.425 174.700 0.056 0.000 1.052 163 T CA 1.270 63.396 62.100 0.042 0.000 1.136 163 T CB -0.564 68.325 68.868 0.035 0.000 0.864 163 T HN 0.701 nan 8.240 nan 0.000 0.467 167 I N 2.039 122.702 120.570 0.155 0.000 2.163 167 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 167 I C 2.518 178.774 176.117 0.232 0.000 1.085 167 I CA 2.368 63.797 61.300 0.216 0.000 1.347 167 I CB -0.523 37.563 38.000 0.144 0.000 1.044 167 I HN 0.413 nan 8.210 nan 0.000 0.408 168 G N 0.176 109.084 108.800 0.180 0.000 2.394 168 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.215 168 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.215 168 G C 1.877 176.940 174.900 0.272 0.000 1.165 168 G CA 0.726 45.960 45.100 0.224 0.000 0.784 168 G HN 0.484 nan 8.290 nan 0.000 0.535 169 A N 0.749 123.672 122.820 0.171 0.000 1.883 169 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 169 A C 2.436 180.126 177.584 0.177 0.000 1.186 169 A CA 1.387 53.511 52.037 0.145 0.000 0.624 169 A CB -0.493 18.552 19.000 0.075 0.000 0.822 169 A HN 0.348 nan 8.150 nan 0.000 0.444 170 L N -2.188 119.134 121.223 0.165 0.000 2.093 170 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 170 L C 2.616 179.600 176.870 0.190 0.000 1.085 170 L CA 1.716 56.635 54.840 0.132 0.000 0.755 170 L CB -0.633 41.484 42.059 0.095 0.000 0.904 170 L HN 0.626 nan 8.230 nan 0.000 0.435 171 Y N -0.127 120.283 120.300 0.183 0.000 2.114 171 Y HA -0.240 4.309 4.550 -0.001 0.000 0.284 171 Y C 1.589 177.593 175.900 0.172 0.000 1.143 171 Y CA 0.578 58.782 58.100 0.172 0.000 1.135 171 Y CB -0.280 38.286 38.460 0.176 0.000 0.980 171 Y HN 0.054 nan 8.280 nan 0.000 0.499 175 G N 2.164 110.793 108.800 -0.286 0.000 2.189 175 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.267 175 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.267 175 G C 0.036 174.933 174.900 -0.005 0.000 0.975 175 G CA 0.390 45.303 45.100 -0.312 0.000 0.644 175 G HN 0.836 nan 8.290 nan 0.000 0.537 176 R N 0.821 121.384 120.500 0.105 0.000 2.265 176 R HA 0.482 4.822 4.340 -0.001 0.000 0.319 176 R C 0.111 176.652 176.300 0.402 0.000 1.006 176 R CA -0.421 55.826 56.100 0.246 0.000 0.880 176 R CB 1.045 31.495 30.300 0.250 0.000 1.077 176 R HN 0.467 nan 8.270 nan 0.000 0.454 177 E N 3.212 123.585 120.200 0.288 0.000 2.280 177 E HA 0.242 4.591 4.350 -0.001 0.000 0.264 177 E C -2.272 174.205 176.600 -0.206 0.000 1.064 177 E CA -2.087 54.376 56.400 0.104 0.000 0.900 177 E CB 0.758 30.452 29.700 -0.010 0.000 1.123 177 E HN 0.243 nan 8.360 nan 0.000 0.418 178 P HA -0.109 nan 4.420 nan 0.000 0.263 178 P C -0.173 176.863 177.300 -0.440 0.000 1.175 178 P CA 0.400 62.855 63.100 -1.074 0.000 0.761 178 P CB 0.456 31.743 31.700 -0.687 0.000 0.794 179 D N 0.953 121.177 120.400 -0.293 0.000 2.144 179 D HA -0.045 4.594 4.640 -0.001 0.000 0.200 179 D C 0.429 176.671 176.300 -0.097 0.000 0.978 179 D CA 1.517 55.464 54.000 -0.090 0.000 0.833 179 D CB 0.218 41.027 40.800 0.016 0.000 0.961 179 D HN 0.113 nan 8.370 nan 0.000 0.470 180 V N 1.091 120.916 119.914 -0.147 0.000 2.686 180 V HA 0.241 4.360 4.120 -0.001 0.000 0.306 180 V C -0.215 175.737 176.094 -0.237 0.000 1.065 180 V CA -0.831 61.356 62.300 -0.188 0.000 0.894 180 V CB 2.845 34.520 31.823 -0.246 0.000 1.004 180 V HN -0.281 nan 8.190 nan 0.000 0.424 181 V N 5.341 125.125 119.914 -0.216 0.000 2.370 181 V HA 0.285 4.404 4.120 -0.001 0.000 0.279 181 V C 0.836 176.802 176.094 -0.213 0.000 1.029 181 V CA -0.065 62.124 62.300 -0.186 0.000 0.870 181 V CB 1.528 33.271 31.823 -0.133 0.000 0.984 181 V HN 0.712 nan 8.190 nan 0.000 0.451 182 V N 4.037 123.825 119.914 -0.210 0.000 2.331 182 V HA 0.094 4.213 4.120 -0.001 0.000 0.242 182 V C 1.638 177.660 176.094 -0.119 0.000 1.034 182 V CA 1.647 63.816 62.300 -0.218 0.000 1.027 182 V CB -0.597 31.101 31.823 -0.208 0.000 0.667 182 V HN 0.929 nan 8.190 nan 0.000 0.457 183 G N -0.148 108.606 108.800 -0.077 0.000 2.634 183 G HA2 0.230 4.190 3.960 -0.001 0.000 0.255 183 G HA3 0.230 4.190 3.960 -0.001 0.000 0.255 183 G C -0.253 174.627 174.900 -0.032 0.000 1.205 183 G CA -0.464 44.614 45.100 -0.036 0.000 0.884 183 G HN 0.376 nan 8.290 nan 0.000 0.549 184 K N 1.214 121.606 120.400 -0.012 0.000 2.485 184 K HA 0.076 4.395 4.320 -0.001 0.000 0.277 184 K C -1.556 175.033 176.600 -0.019 0.000 0.990 184 K CA -0.733 55.547 56.287 -0.012 0.000 0.994 184 K CB 1.131 33.633 32.500 0.003 0.000 0.906 184 K HN 0.292 nan 8.250 nan 0.000 0.488 185 P HA -0.017 nan 4.420 nan 0.000 0.261 185 P C -0.164 177.119 177.300 -0.028 0.000 1.352 185 P CA 0.013 63.098 63.100 -0.025 0.000 0.891 185 P CB 0.484 32.166 31.700 -0.031 0.000 1.383 186 S N 2.042 117.719 115.700 -0.039 0.000 2.558 186 S HA -0.059 4.410 4.470 -0.001 0.000 0.291 186 S C 1.638 176.216 174.600 -0.037 0.000 1.306 186 S CA -0.170 58.001 58.200 -0.048 0.000 1.056 186 S CB 0.307 63.461 63.200 -0.076 0.000 0.836 186 S HN 0.200 nan 8.310 nan 0.000 0.504 187 E N 4.651 124.833 120.200 -0.030 0.000 2.338 187 E HA -0.092 4.258 4.350 -0.001 0.000 0.197 187 E C 1.676 178.269 176.600 -0.012 0.000 1.007 187 E CA 0.987 57.378 56.400 -0.015 0.000 0.849 187 E CB -0.648 29.049 29.700 -0.006 0.000 0.774 187 E HN 0.506 nan 8.360 nan 0.000 0.506 188 V N 2.009 121.900 119.914 -0.039 0.000 2.255 188 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 188 V C 2.244 178.328 176.094 -0.015 0.000 1.051 188 V CA 1.634 63.908 62.300 -0.042 0.000 1.018 188 V CB -0.455 31.257 31.823 -0.185 0.000 0.641 188 V HN 0.293 nan 8.190 nan 0.000 0.445 192 E N 1.451 121.671 120.200 0.033 0.000 2.110 192 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 192 E C 1.800 178.413 176.600 0.022 0.000 0.988 192 E CA 1.539 57.952 56.400 0.023 0.000 0.804 192 E CB -0.062 29.641 29.700 0.006 0.000 0.745 192 E HN 0.379 nan 8.360 nan 0.000 0.458 193 A N 1.617 124.452 122.820 0.025 0.000 1.865 193 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 193 A C 2.429 180.021 177.584 0.013 0.000 1.191 193 A CA 1.394 53.446 52.037 0.025 0.000 0.623 193 A CB -0.869 18.143 19.000 0.020 0.000 0.826 193 A HN 0.185 nan 8.150 nan 0.000 0.444 194 L N -0.569 120.657 121.223 0.005 0.000 2.042 194 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 194 L C 2.197 179.068 176.870 0.003 0.000 1.076 194 L CA 1.582 56.421 54.840 -0.002 0.000 0.749 194 L CB -0.882 41.175 42.059 -0.004 0.000 0.893 194 L HN 0.304 nan 8.230 nan 0.000 0.432 195 D N 0.381 120.786 120.400 0.008 0.000 2.123 195 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 195 D C 2.264 178.573 176.300 0.015 0.000 0.992 195 D CA 1.321 55.326 54.000 0.008 0.000 0.833 195 D CB -0.146 40.658 40.800 0.007 0.000 0.954 195 D HN 0.316 nan 8.370 nan 0.000 0.455 196 I N 0.237 120.822 120.570 0.026 0.000 2.315 196 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 196 I C 2.250 178.384 176.117 0.028 0.000 1.117 196 I CA 0.636 61.961 61.300 0.042 0.000 1.404 196 I CB -0.043 38.000 38.000 0.071 0.000 1.071 196 I HN -0.026 nan 8.210 nan 0.000 0.419 197 L N 0.304 121.536 121.223 0.015 0.000 2.217 197 L HA 0.023 4.362 4.340 -0.001 0.000 0.211 197 L C 1.590 178.460 176.870 0.000 0.000 1.107 197 L CA 0.817 55.659 54.840 0.003 0.000 0.783 197 L CB -0.628 41.423 42.059 -0.012 0.000 0.919 197 L HN 0.501 nan 8.230 nan 0.000 0.442 198 G N 0.623 109.423 108.800 0.001 0.000 2.221 198 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.265 198 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.265 198 G C -0.050 174.845 174.900 -0.008 0.000 1.041 198 G CA 0.201 45.300 45.100 -0.001 0.000 0.807 198 G HN 0.241 nan 8.290 nan 0.000 0.502 199 L N -1.028 120.187 121.223 -0.013 0.000 2.279 199 L HA 0.646 4.985 4.340 -0.001 0.000 0.262 199 L C -0.402 176.455 176.870 -0.021 0.000 1.019 199 L CA -1.305 53.522 54.840 -0.021 0.000 0.823 199 L CB 1.515 43.553 42.059 -0.035 0.000 1.358 199 L HN -0.082 nan 8.230 nan 0.000 0.432 200 D N -0.241 120.144 120.400 -0.024 0.000 2.229 200 D HA 0.336 4.975 4.640 -0.001 0.000 0.249 200 D C 0.591 176.874 176.300 -0.029 0.000 1.027 200 D CA -0.189 53.798 54.000 -0.021 0.000 0.923 200 D CB 2.176 42.966 40.800 -0.017 0.000 1.174 200 D HN 0.620 nan 8.370 nan 0.000 0.443 201 A N 2.416 125.221 122.820 -0.024 0.000 1.986 201 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 201 A C 1.738 179.301 177.584 -0.034 0.000 1.171 201 A CA 1.947 53.967 52.037 -0.028 0.000 0.640 201 A CB -0.539 18.451 19.000 -0.016 0.000 0.811 201 A HN 0.675 nan 8.150 nan 0.000 0.451 202 K N -1.038 119.346 120.400 -0.027 0.000 2.362 202 K HA -0.088 4.231 4.320 -0.001 0.000 0.200 202 K C 0.155 176.730 176.600 -0.040 0.000 1.046 202 K CA 1.535 57.807 56.287 -0.024 0.000 0.952 202 K CB -0.084 32.407 32.500 -0.015 0.000 0.753 202 K HN 0.244 nan 8.250 nan 0.000 0.466 203 D N 0.919 121.285 120.400 -0.057 0.000 2.368 203 D HA 0.132 4.772 4.640 -0.001 0.000 0.218 203 D C -0.673 175.540 176.300 -0.146 0.000 1.112 203 D CA 0.079 54.031 54.000 -0.080 0.000 0.834 203 D CB 0.845 41.609 40.800 -0.059 0.000 0.953 203 D HN -0.025 nan 8.370 nan 0.000 0.505 204 V N 0.543 120.361 119.914 -0.159 0.000 2.876 204 V HA 0.710 4.830 4.120 -0.001 0.000 0.312 204 V C -0.490 175.465 176.094 -0.232 0.000 1.085 204 V CA -1.092 61.064 62.300 -0.240 0.000 0.945 204 V CB 2.205 33.939 31.823 -0.148 0.000 1.017 204 V HN 0.055 nan 8.190 nan 0.000 0.428 205 A N 3.187 125.787 122.820 -0.366 0.000 2.337 205 A HA 0.875 5.194 4.320 -0.001 0.000 0.329 205 A C -0.959 176.602 177.584 -0.037 0.000 1.146 205 A CA -0.576 51.369 52.037 -0.154 0.000 0.800 205 A CB 1.692 20.628 19.000 -0.105 0.000 1.220 205 A HN 0.684 nan 8.150 nan 0.000 0.472 206 V N 2.826 122.765 119.914 0.043 0.000 2.347 206 V HA 0.409 4.528 4.120 -0.001 0.000 0.280 206 V C -0.375 175.787 176.094 0.112 0.000 1.021 206 V CA -0.364 61.975 62.300 0.064 0.000 0.847 206 V CB 1.192 33.039 31.823 0.040 0.000 0.990 206 V HN 0.623 nan 8.190 nan 0.000 0.444 207 V N 4.386 124.378 119.914 0.130 0.000 2.459 207 V HA 0.992 5.111 4.120 -0.001 0.000 0.295 207 V C 0.570 176.732 176.094 0.114 0.000 1.029 207 V CA 0.077 62.464 62.300 0.144 0.000 0.874 207 V CB 1.319 33.240 31.823 0.163 0.000 0.985 207 V HN 1.028 nan 8.190 nan 0.000 0.438 208 G N 2.708 111.570 108.800 0.104 0.000 2.548 208 G HA2 0.490 4.449 3.960 -0.001 0.000 0.301 208 G HA3 0.490 4.449 3.960 -0.001 0.000 0.301 208 G C -0.535 174.408 174.900 0.071 0.000 1.349 208 G CA 0.153 45.304 45.100 0.084 0.000 0.792 208 G HN 0.574 nan 8.290 nan 0.000 0.481 209 D N -1.479 118.954 120.400 0.055 0.000 2.398 209 D HA 0.094 4.733 4.640 -0.001 0.000 0.210 209 D C 0.260 176.572 176.300 0.020 0.000 1.094 209 D CA 0.314 54.339 54.000 0.041 0.000 0.839 209 D CB 0.550 41.373 40.800 0.038 0.000 0.963 209 D HN 0.403 nan 8.370 nan 0.000 0.506 210 Q N 0.250 120.052 119.800 0.004 0.000 2.330 210 Q HA 0.440 4.779 4.340 -0.001 0.000 0.269 210 Q C 0.833 176.791 176.000 -0.070 0.000 1.022 210 Q CA -0.553 55.225 55.803 -0.041 0.000 0.796 210 Q CB 2.952 31.650 28.738 -0.067 0.000 1.271 210 Q HN -0.052 nan 8.270 nan 0.000 0.450 211 I N 1.536 122.051 120.570 -0.091 0.000 2.252 211 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 211 I C 1.699 177.709 176.117 -0.178 0.000 1.102 211 I CA 1.329 62.579 61.300 -0.083 0.000 1.385 211 I CB -0.101 37.905 38.000 0.009 0.000 1.064 211 I HN 0.757 nan 8.210 nan 0.000 0.414 212 D N 0.388 120.527 120.400 -0.435 0.000 2.312 212 D HA -0.082 4.557 4.640 -0.001 0.000 0.211 212 D C 1.842 178.031 176.300 -0.185 0.000 0.964 212 D CA 0.913 54.686 54.000 -0.379 0.000 0.877 212 D CB -0.218 40.194 40.800 -0.648 0.000 0.924 212 D HN 0.256 nan 8.370 nan 0.000 0.515 213 V N 1.032 120.861 119.914 -0.142 0.000 2.602 213 V HA -0.057 4.062 4.120 -0.001 0.000 0.235 213 V C 2.005 178.078 176.094 -0.035 0.000 1.087 213 V CA 1.116 63.375 62.300 -0.068 0.000 1.117 213 V CB -0.062 31.735 31.823 -0.043 0.000 0.820 213 V HN 0.009 nan 8.190 nan 0.000 0.490 214 D N 0.472 120.859 120.400 -0.022 0.000 2.120 214 D HA -0.066 4.573 4.640 -0.001 0.000 0.202 214 D C 2.173 178.478 176.300 0.008 0.000 0.972 214 D CA 1.217 55.222 54.000 0.007 0.000 0.837 214 D CB 0.078 40.896 40.800 0.029 0.000 0.989 214 D HN 0.249 nan 8.370 nan 0.000 0.469 215 V N 2.048 121.961 119.914 -0.002 0.000 2.295 215 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 215 V C 2.653 178.744 176.094 -0.005 0.000 1.049 215 V CA 1.833 64.135 62.300 0.004 0.000 1.024 215 V CB -0.770 31.052 31.823 -0.000 0.000 0.648 215 V HN 0.156 nan 8.190 nan 0.000 0.447 216 A N -0.024 122.784 122.820 -0.020 0.000 1.933 216 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 216 A C 2.421 179.997 177.584 -0.013 0.000 1.175 216 A CA 1.959 53.985 52.037 -0.019 0.000 0.628 216 A CB -0.720 18.261 19.000 -0.032 0.000 0.814 216 A HN 0.567 nan 8.150 nan 0.000 0.444 217 A N -0.381 122.432 122.820 -0.011 0.000 1.902 217 A HA 0.097 4.416 4.320 -0.001 0.000 0.217 217 A C 2.402 179.987 177.584 0.001 0.000 1.181 217 A CA 1.960 53.994 52.037 -0.005 0.000 0.623 217 A CB -1.364 17.637 19.000 0.001 0.000 0.818 217 A HN 0.712 nan 8.150 nan 0.000 0.443 218 G N -0.338 108.467 108.800 0.007 0.000 2.418 218 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 218 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 218 G C 1.658 176.561 174.900 0.005 0.000 1.158 218 G CA 1.036 46.143 45.100 0.011 0.000 0.771 218 G HN 0.570 nan 8.290 nan 0.000 0.545 219 K N 0.629 121.030 120.400 0.002 0.000 2.097 219 K HA 0.002 4.321 4.320 -0.001 0.000 0.206 219 K C 2.850 179.448 176.600 -0.004 0.000 1.049 219 K CA 0.964 57.250 56.287 -0.002 0.000 0.933 219 K CB -0.211 32.286 32.500 -0.005 0.000 0.717 219 K HN 0.280 nan 8.250 nan 0.000 0.442 220 A N 1.675 124.492 122.820 -0.005 0.000 2.070 220 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 220 A C 1.948 179.529 177.584 -0.004 0.000 1.159 220 A CA 1.172 53.206 52.037 -0.006 0.000 0.656 220 A CB -0.603 18.392 19.000 -0.010 0.000 0.800 220 A HN 0.486 nan 8.150 nan 0.000 0.453 221 I N -5.434 115.134 120.570 -0.003 0.000 4.018 221 I HA 0.499 4.668 4.170 -0.001 0.000 0.337 221 I C 1.097 177.212 176.117 -0.003 0.000 1.327 221 I CA 0.380 61.678 61.300 -0.002 0.000 1.100 221 I CB -0.047 37.951 38.000 -0.003 0.000 1.025 221 I HN 0.251 nan 8.210 nan 0.000 0.396 222 G N 1.999 110.798 108.800 -0.002 0.000 2.221 222 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.265 222 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.265 222 G C 0.291 175.191 174.900 -0.000 0.000 1.041 222 G CA 0.207 45.306 45.100 -0.002 0.000 0.807 222 G HN 0.932 nan 8.290 nan 0.000 0.502 223 A N -0.561 122.259 122.820 0.000 0.000 2.293 223 A HA 0.723 5.042 4.320 -0.001 0.000 0.302 223 A C 0.516 178.113 177.584 0.021 0.000 1.119 223 A CA -0.358 51.679 52.037 0.000 0.000 0.823 223 A CB 0.617 19.610 19.000 -0.011 0.000 1.097 223 A HN 0.491 nan 8.150 nan 0.000 0.491 224 E N 0.455 120.679 120.200 0.040 0.000 2.398 224 E HA 0.328 4.677 4.350 -0.001 0.000 0.263 224 E C -0.083 176.587 176.600 0.116 0.000 1.046 224 E CA 0.419 56.877 56.400 0.097 0.000 0.908 224 E CB 0.584 30.390 29.700 0.177 0.000 0.963 224 E HN 0.697 nan 8.360 nan 0.000 0.431 225 T N -1.616 113.022 114.554 0.140 0.000 2.841 225 T HA 0.524 4.873 4.350 -0.001 0.000 0.283 225 T C -0.487 174.346 174.700 0.221 0.000 1.000 225 T CA -0.908 61.273 62.100 0.135 0.000 0.977 225 T CB 1.212 70.120 68.868 0.066 0.000 0.979 225 T HN 0.115 nan 8.240 nan 0.000 0.446 226 V N 3.890 123.939 119.914 0.225 0.000 2.444 226 V HA 0.510 4.629 4.120 -0.001 0.000 0.294 226 V C -0.523 175.681 176.094 0.184 0.000 1.022 226 V CA -0.902 61.561 62.300 0.272 0.000 0.850 226 V CB 1.366 33.392 31.823 0.338 0.000 0.992 226 V HN 0.915 nan 8.190 nan 0.000 0.426 227 L N 7.314 128.623 121.223 0.143 0.000 2.275 227 L HA 0.703 5.042 4.340 -0.001 0.000 0.288 227 L C -0.015 176.932 176.870 0.128 0.000 1.046 227 L CA 0.142 55.044 54.840 0.102 0.000 0.805 227 L CB 1.622 43.714 42.059 0.055 0.000 1.193 227 L HN 0.615 nan 8.230 nan 0.000 0.426 228 V N 3.489 123.476 119.914 0.122 0.000 2.834 228 V HA 0.488 4.607 4.120 -0.001 0.000 0.313 228 V C 0.366 176.507 176.094 0.079 0.000 1.060 228 V CA -0.646 61.728 62.300 0.123 0.000 0.989 228 V CB 1.711 33.606 31.823 0.119 0.000 1.041 228 V HN 0.766 nan 8.190 nan 0.000 0.459 229 L N 1.532 122.798 121.223 0.072 0.000 2.857 229 L HA 0.181 4.520 4.340 -0.001 0.000 0.249 229 L C 1.819 178.710 176.870 0.034 0.000 1.172 229 L CA 0.602 55.470 54.840 0.047 0.000 0.980 229 L CB 0.184 42.269 42.059 0.043 0.000 1.299 229 L HN 0.995 nan 8.230 nan 0.000 0.535 230 T N -3.549 111.026 114.554 0.034 0.000 3.148 230 T HA 0.210 4.560 4.350 -0.001 0.000 0.253 230 T C 1.056 175.763 174.700 0.012 0.000 1.134 230 T CA 0.470 62.581 62.100 0.018 0.000 1.051 230 T CB 0.484 69.360 68.868 0.014 0.000 0.959 230 T HN 0.322 nan 8.240 nan 0.000 0.525 231 G N 0.775 109.585 108.800 0.017 0.000 3.364 231 G HA2 0.406 4.366 3.960 -0.001 0.000 0.191 231 G HA3 0.406 4.366 3.960 -0.001 0.000 0.191 231 G C 0.801 175.702 174.900 0.002 0.000 1.352 231 G CA 0.078 45.184 45.100 0.010 0.000 0.758 231 G HN 0.067 nan 8.290 nan 0.000 0.730 232 V N 1.181 121.094 119.914 -0.001 0.000 2.427 232 V HA 0.018 4.137 4.120 -0.001 0.000 0.248 232 V C 1.433 177.531 176.094 0.007 0.000 1.051 232 V CA 1.769 64.063 62.300 -0.009 0.000 1.048 232 V CB -0.507 31.306 31.823 -0.016 0.000 0.666 232 V HN 0.428 nan 8.190 nan 0.000 0.456 233 T N 1.454 116.019 114.554 0.018 0.000 2.806 233 T HA 0.495 4.845 4.350 -0.001 0.000 0.290 233 T C 0.171 174.883 174.700 0.021 0.000 0.966 233 T CA -0.061 62.055 62.100 0.026 0.000 1.060 233 T CB 1.229 70.118 68.868 0.034 0.000 0.927 233 T HN 0.637 nan 8.240 nan 0.000 0.485 234 T N 0.515 115.079 114.554 0.016 0.000 2.926 234 T HA 0.502 4.852 4.350 -0.001 0.000 0.289 234 T C 1.204 175.911 174.700 0.011 0.000 1.054 234 T CA -1.097 61.010 62.100 0.013 0.000 1.015 234 T CB 1.704 70.576 68.868 0.007 0.000 1.167 234 T HN 0.369 nan 8.240 nan 0.000 0.526 235 R N 0.055 120.561 120.500 0.010 0.000 2.105 235 R HA -0.092 4.247 4.340 -0.001 0.000 0.239 235 R C 2.045 178.347 176.300 0.002 0.000 1.135 235 R CA 1.821 57.925 56.100 0.006 0.000 0.967 235 R CB -0.290 30.014 30.300 0.007 0.000 0.861 235 R HN 0.690 nan 8.270 nan 0.000 0.442 236 E N -0.152 120.049 120.200 0.002 0.000 2.107 236 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 236 E C 1.155 177.754 176.600 -0.003 0.000 0.982 236 E CA 1.408 57.807 56.400 -0.001 0.000 0.809 236 E CB -0.094 29.605 29.700 -0.002 0.000 0.756 236 E HN 0.484 nan 8.360 nan 0.000 0.459 237 N N 0.059 118.759 118.700 0.000 0.000 2.236 237 N HA -0.012 4.727 4.740 -0.001 0.000 0.196 237 N C 1.388 176.900 175.510 0.004 0.000 1.114 237 N CA -0.042 53.007 53.050 -0.001 0.000 0.859 237 N CB -0.136 38.352 38.487 0.001 0.000 0.982 237 N HN 0.084 nan 8.380 nan 0.000 0.493 238 L N 1.190 122.417 121.223 0.006 0.000 1.997 238 L HA -0.200 4.139 4.340 -0.001 0.000 0.216 238 L C 1.260 178.133 176.870 0.004 0.000 1.074 238 L CA 2.075 56.921 54.840 0.009 0.000 0.763 238 L CB -0.910 41.151 42.059 0.003 0.000 0.890 238 L HN 0.108 nan 8.230 nan 0.000 0.434 239 D N -1.082 119.315 120.400 -0.006 0.000 2.144 239 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 239 D C 1.189 177.478 176.300 -0.018 0.000 0.978 239 D CA 0.604 54.597 54.000 -0.012 0.000 0.833 239 D CB -0.041 40.751 40.800 -0.014 0.000 0.961 239 D HN 0.498 nan 8.370 nan 0.000 0.470 243 E N 1.989 122.171 120.200 -0.030 0.000 2.023 243 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 243 E C 1.924 178.472 176.600 -0.086 0.000 1.003 243 E CA 1.644 58.016 56.400 -0.048 0.000 0.809 243 E CB -0.167 29.502 29.700 -0.052 0.000 0.755 243 E HN 0.333 nan 8.360 nan 0.000 0.449 244 R N 0.283 120.681 120.500 -0.169 0.000 2.096 244 R HA -0.175 4.164 4.340 -0.001 0.000 0.240 244 R C 1.769 177.895 176.300 -0.289 0.000 1.139 244 R CA 1.827 57.751 56.100 -0.294 0.000 0.952 244 R CB -0.205 29.796 30.300 -0.497 0.000 0.854 244 R HN 0.319 nan 8.270 nan 0.000 0.436 245 H N -1.853 117.211 119.070 -0.010 0.000 2.539 245 H HA 0.233 4.788 4.556 -0.001 0.000 0.269 245 H C 0.875 176.197 175.328 -0.010 0.000 0.980 245 H CA 0.247 56.290 56.048 -0.009 0.000 1.152 245 H CB 0.853 30.610 29.762 -0.008 0.000 1.407 245 H HN 0.568 nan 8.280 nan 0.000 0.564 246 G N 1.130 109.968 108.800 0.063 0.000 2.283 246 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.280 246 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.280 246 G C -0.221 174.700 174.900 0.035 0.000 1.029 246 G CA 0.469 45.590 45.100 0.034 0.000 0.840 246 G HN 0.315 nan 8.290 nan 0.000 0.505 247 L N -1.624 119.627 121.223 0.046 0.000 2.434 247 L HA 0.614 4.953 4.340 -0.001 0.000 0.260 247 L C -0.111 176.768 176.870 0.016 0.000 0.983 247 L CA -1.023 53.832 54.840 0.025 0.000 0.820 247 L CB 2.371 44.445 42.059 0.025 0.000 1.361 247 L HN 0.021 nan 8.230 nan 0.000 0.410 248 K N 2.919 123.314 120.400 -0.007 0.000 2.270 248 K HA 0.520 4.840 4.320 -0.001 0.000 0.255 248 K C -2.480 174.099 176.600 -0.035 0.000 0.936 248 K CA -1.621 54.652 56.287 -0.023 0.000 0.809 248 K CB 2.212 34.688 32.500 -0.041 0.000 1.131 248 K HN 0.251 nan 8.250 nan 0.000 0.427 249 P HA 0.029 nan 4.420 nan 0.000 0.272 249 P C -0.412 176.817 177.300 -0.118 0.000 1.223 249 P CA -0.144 62.932 63.100 -0.040 0.000 0.784 249 P CB 0.817 32.510 31.700 -0.012 0.000 0.923 250 D N 0.320 120.628 120.400 -0.152 0.000 2.144 250 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 250 D C 0.191 176.016 176.300 -0.792 0.000 0.984 250 D CA 1.974 55.710 54.000 -0.439 0.000 0.834 250 D CB -0.135 40.422 40.800 -0.404 0.000 0.955 250 D HN 0.485 nan 8.370 nan 0.000 0.465 251 Y N -1.070 119.196 120.300 -0.057 0.000 2.524 251 Y HA 0.466 5.015 4.550 -0.001 0.000 0.347 251 Y C -0.273 175.483 175.900 -0.240 0.000 1.005 251 Y CA -1.142 56.844 58.100 -0.190 0.000 1.025 251 Y CB 2.098 40.469 38.460 -0.149 0.000 1.275 251 Y HN -0.426 nan 8.280 nan 0.000 0.460 252 V N 3.285 123.030 119.914 -0.282 0.000 2.540 252 V HA 0.546 4.665 4.120 -0.001 0.000 0.302 252 V C -1.054 174.746 176.094 -0.490 0.000 1.035 252 V CA -0.948 61.213 62.300 -0.232 0.000 0.873 252 V CB 1.340 33.081 31.823 -0.135 0.000 0.992 252 V HN 0.547 nan 8.190 nan 0.000 0.428 253 F N 1.769 121.761 119.950 0.071 0.000 2.599 253 F HA 0.515 5.041 4.527 -0.001 0.000 0.311 253 F C 1.271 177.089 175.800 0.030 0.000 1.076 253 F CA -0.952 57.076 58.000 0.046 0.000 0.937 253 F CB 1.901 40.922 39.000 0.034 0.000 1.282 253 F HN 0.321 nan 8.300 nan 0.000 0.460 254 N N 0.325 119.161 118.700 0.227 0.000 2.104 254 N HA -0.122 4.618 4.740 -0.001 0.000 0.190 254 N C 0.318 175.890 175.510 0.104 0.000 1.024 254 N CA 1.486 54.609 53.050 0.123 0.000 0.853 254 N CB -0.014 38.526 38.487 0.089 0.000 1.008 254 N HN 0.616 nan 8.380 nan 0.000 0.424 255 S N -1.695 114.072 115.700 0.111 0.000 2.638 255 S HA 0.328 4.797 4.470 -0.001 0.000 0.274 255 S C 0.595 175.210 174.600 0.026 0.000 1.157 255 S CA -0.824 57.410 58.200 0.056 0.000 0.826 255 S CB 1.221 64.430 63.200 0.015 0.000 1.139 255 S HN -0.061 nan 8.310 nan 0.000 0.474 256 L N 1.905 123.127 121.223 -0.001 0.000 2.042 256 L HA 0.037 4.376 4.340 -0.001 0.000 0.210 256 L C 2.570 179.364 176.870 -0.126 0.000 1.076 256 L CA 2.307 57.113 54.840 -0.056 0.000 0.749 256 L CB -0.852 41.190 42.059 -0.029 0.000 0.893 256 L HN 0.974 nan 8.230 nan 0.000 0.432 257 K N -0.429 119.916 120.400 -0.091 0.000 2.044 257 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 257 K C 0.535 177.044 176.600 -0.152 0.000 1.049 257 K CA 1.406 57.629 56.287 -0.106 0.000 0.927 257 K CB -0.262 32.197 32.500 -0.067 0.000 0.713 257 K HN 0.412 nan 8.250 nan 0.000 0.443 261 E N 2.024 122.093 120.200 -0.219 0.000 2.110 261 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 261 E C 1.991 178.510 176.600 -0.135 0.000 0.988 261 E CA 1.614 57.929 56.400 -0.142 0.000 0.804 261 E CB -0.227 29.410 29.700 -0.104 0.000 0.745 261 E HN 0.665 nan 8.360 nan 0.000 0.458 262 A N 1.070 123.767 122.820 -0.205 0.000 2.252 262 A HA 0.118 4.438 4.320 -0.001 0.000 0.207 262 A C 1.215 178.734 177.584 -0.107 0.000 1.194 262 A CA 0.106 52.068 52.037 -0.125 0.000 0.809 262 A CB -0.297 18.645 19.000 -0.095 0.000 0.814 262 A HN 0.031 nan 8.150 nan 0.000 0.482 263 L N 0.000 121.146 121.223 -0.129 0.000 2.949 263 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 263 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 263 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502