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 3a6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNTGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 2 L N 5.939 127.101 121.223 -0.101 0.000 2.559 2 L HA 0.262 4.594 4.340 -0.013 0.000 0.274 2 L C -1.939 174.954 176.870 0.038 0.000 1.205 2 L CA -1.065 53.625 54.840 -0.250 0.000 0.907 2 L CB -0.138 41.596 42.059 -0.542 0.000 1.153 2 L HN 0.131 nan 8.230 nan 0.000 0.490 3 P HA 0.158 nan 4.420 nan 0.000 0.281 3 P C 0.658 178.159 177.300 0.335 0.000 1.264 3 P CA -0.560 62.646 63.100 0.176 0.000 0.824 3 P CB 1.151 32.959 31.700 0.180 0.000 1.092 4 G N 0.509 109.496 108.800 0.311 0.000 2.469 4 G HA2 -0.252 3.699 3.960 -0.013 0.000 0.220 4 G HA3 -0.252 3.699 3.960 -0.013 0.000 0.220 4 G C 1.227 176.308 174.900 0.302 0.000 1.136 4 G CA 1.328 46.628 45.100 0.332 0.000 0.759 4 G HN 0.533 nan 8.290 nan 0.000 0.562 5 T N 0.618 115.333 114.554 0.268 0.000 2.833 5 T HA -0.118 4.224 4.350 -0.013 0.000 0.269 5 T C 1.886 176.715 174.700 0.215 0.000 1.054 5 T CA 1.052 63.323 62.100 0.285 0.000 1.135 5 T CB -0.249 68.859 68.868 0.400 0.000 0.869 5 T HN 0.335 nan 8.240 nan 0.000 0.466 6 F N 1.310 121.100 119.950 -0.266 0.000 2.134 6 F HA -0.031 4.488 4.527 -0.014 0.000 0.299 6 F C 1.557 177.072 175.800 -0.475 0.000 1.097 6 F CA 1.064 58.598 58.000 -0.775 0.000 1.264 6 F CB -0.485 37.740 39.000 -1.293 0.000 1.001 6 F HN 0.091 nan 8.300 nan 0.000 0.479 7 F N 0.904 120.815 119.950 -0.065 0.000 2.234 7 F HA -0.101 4.419 4.527 -0.010 0.000 0.299 7 F C 2.386 178.112 175.800 -0.123 0.000 1.087 7 F CA 1.099 59.029 58.000 -0.116 0.000 1.340 7 F CB -0.701 38.319 39.000 0.032 0.000 1.031 7 F HN -0.041 nan 8.300 nan 0.000 0.500 8 E N 0.292 120.546 120.200 0.089 0.000 2.077 8 E HA -0.148 4.194 4.350 -0.013 0.000 0.193 8 E C 2.626 179.214 176.600 -0.019 0.000 0.989 8 E CA 1.134 57.565 56.400 0.052 0.000 0.800 8 E CB -0.883 28.869 29.700 0.086 0.000 0.746 8 E HN 0.222 nan 8.360 nan 0.000 0.452 9 V N 1.797 121.666 119.914 -0.075 0.000 2.332 9 V HA -0.239 3.873 4.120 -0.013 0.000 0.248 9 V C 2.457 178.446 176.094 -0.175 0.000 1.055 9 V CA 1.376 63.613 62.300 -0.104 0.000 1.038 9 V CB -0.513 31.252 31.823 -0.097 0.000 0.651 9 V HN 0.242 nan 8.190 nan 0.000 0.450 10 L N -0.574 120.463 121.223 -0.310 0.000 2.456 10 L HA -0.118 4.214 4.340 -0.013 0.000 0.224 10 L C 2.228 179.055 176.870 -0.072 0.000 1.148 10 L CA 1.141 55.843 54.840 -0.230 0.000 0.825 10 L CB -0.565 41.307 42.059 -0.311 0.000 0.937 10 L HN 0.348 nan 8.230 nan 0.000 0.450 11 K N -0.345 120.033 120.400 -0.037 0.000 2.486 11 K HA 0.047 4.359 4.320 -0.013 0.000 0.194 11 K C 0.290 176.887 176.600 -0.004 0.000 1.033 11 K CA 0.188 56.475 56.287 0.000 0.000 1.004 11 K CB 0.113 32.622 32.500 0.016 0.000 0.798 11 K HN 0.342 nan 8.250 nan 0.000 0.495 12 N N 0.766 119.457 118.700 -0.016 0.000 2.362 12 N HA 0.136 4.868 4.740 -0.013 0.000 0.299 12 N C -0.509 174.999 175.510 -0.002 0.000 1.170 12 N CA -0.288 52.758 53.050 -0.007 0.000 0.825 12 N CB 1.921 40.407 38.487 -0.003 0.000 1.299 12 N HN -0.030 nan 8.380 nan 0.000 0.502 13 T N -1.728 112.827 114.554 0.002 0.000 2.904 13 T HA 0.716 5.058 4.350 -0.013 0.000 0.290 13 T C 0.567 175.301 174.700 0.056 0.000 1.018 13 T CA -0.518 61.589 62.100 0.012 0.000 1.075 13 T CB 1.339 70.189 68.868 -0.029 0.000 0.986 13 T HN 0.656 nan 8.240 nan 0.000 0.523 14 G N -0.044 108.835 108.800 0.132 0.000 2.328 14 G HA2 0.449 4.401 3.960 -0.013 0.000 0.295 14 G HA3 0.449 4.401 3.960 -0.013 0.000 0.295 14 G C -1.684 173.351 174.900 0.225 0.000 1.413 14 G CA -0.784 44.409 45.100 0.156 0.000 0.817 14 G HN 0.863 nan 8.290 nan 0.000 0.546 15 V N 0.431 120.396 119.914 0.085 0.000 2.394 15 V HA 0.545 4.657 4.120 -0.013 0.000 0.282 15 V C 0.370 176.410 176.094 -0.090 0.000 1.031 15 V CA -0.618 61.624 62.300 -0.097 0.000 0.881 15 V CB 1.198 32.917 31.823 -0.173 0.000 0.982 15 V HN 0.634 nan 8.190 nan 0.000 0.451 16 V N 4.132 123.968 119.914 -0.129 0.000 2.539 16 V HA 0.786 4.898 4.120 -0.013 0.000 0.292 16 V C 0.468 176.495 176.094 -0.113 0.000 1.045 16 V CA -0.328 61.923 62.300 -0.082 0.000 0.945 16 V CB 1.638 33.427 31.823 -0.056 0.000 0.993 16 V HN 0.997 nan 8.190 nan 0.000 0.464 17 A N 5.669 128.446 122.820 -0.072 0.000 2.355 17 A HA 0.906 5.218 4.320 -0.013 0.000 0.317 17 A C -0.888 176.663 177.584 -0.054 0.000 1.094 17 A CA -0.539 51.449 52.037 -0.082 0.000 0.764 17 A CB 0.909 19.866 19.000 -0.073 0.000 1.230 17 A HN 0.746 nan 8.150 nan 0.000 0.448 18 I N 1.937 122.466 120.570 -0.067 0.000 2.439 18 I HA 0.524 4.686 4.170 -0.013 0.000 0.285 18 I C 0.302 176.390 176.117 -0.048 0.000 1.021 18 I CA -0.339 60.937 61.300 -0.041 0.000 1.091 18 I CB 1.943 39.926 38.000 -0.029 0.000 1.242 18 I HN 0.707 nan 8.210 nan 0.000 0.439 19 A N 4.513 127.319 122.820 -0.023 0.000 2.305 19 A HA 0.891 5.203 4.320 -0.013 0.000 0.322 19 A C 0.007 177.606 177.584 0.024 0.000 1.187 19 A CA -0.369 51.660 52.037 -0.013 0.000 0.825 19 A CB 0.964 19.959 19.000 -0.009 0.000 1.164 19 A HN 0.703 nan 8.150 nan 0.000 0.498 20 T N -0.486 114.099 114.554 0.052 0.000 2.907 20 T HA 0.593 4.935 4.350 -0.013 0.000 0.290 20 T C -0.493 174.255 174.700 0.080 0.000 1.066 20 T CA -0.747 61.400 62.100 0.079 0.000 1.012 20 T CB 1.396 70.335 68.868 0.118 0.000 1.184 20 T HN 0.553 nan 8.240 nan 0.000 0.522 21 Q N 0.664 120.504 119.800 0.066 0.000 2.337 21 Q HA 0.574 4.906 4.340 -0.013 0.000 0.255 21 Q C 0.259 176.291 176.000 0.053 0.000 0.997 21 Q CA -0.053 55.782 55.803 0.053 0.000 0.925 21 Q CB 0.264 29.025 28.738 0.038 0.000 1.212 21 Q HN 1.014 nan 8.270 nan 0.000 0.436 22 G N 2.674 111.506 108.800 0.053 0.000 2.557 22 G HA2 0.130 4.082 3.960 -0.013 0.000 0.292 22 G HA3 0.130 4.082 3.960 -0.013 0.000 0.292 22 G C 0.035 174.941 174.900 0.010 0.000 1.237 22 G CA -0.434 44.681 45.100 0.025 0.000 0.978 22 G HN 0.813 nan 8.290 nan 0.000 0.498 23 E N -0.465 119.730 120.200 -0.008 0.000 2.204 23 E HA -0.068 4.274 4.350 -0.013 0.000 0.194 23 E C 0.189 176.786 176.600 -0.004 0.000 0.989 23 E CA 0.974 57.370 56.400 -0.007 0.000 0.824 23 E CB 0.252 29.942 29.700 -0.017 0.000 0.756 23 E HN 0.401 nan 8.360 nan 0.000 0.477 24 D N -0.652 119.746 120.400 -0.004 0.000 2.599 24 D HA 0.257 4.889 4.640 -0.013 0.000 0.249 24 D C 0.384 176.689 176.300 0.008 0.000 1.313 24 D CA 0.203 54.202 54.000 -0.000 0.000 0.815 24 D CB 1.453 42.249 40.800 -0.006 0.000 1.077 24 D HN 0.151 nan 8.370 nan 0.000 0.492 25 G N 1.521 110.331 108.800 0.016 0.000 2.362 25 G HA2 0.085 4.037 3.960 -0.013 0.000 0.288 25 G HA3 0.085 4.037 3.960 -0.013 0.000 0.288 25 G C -3.107 171.819 174.900 0.042 0.000 1.305 25 G CA -0.976 44.138 45.100 0.025 0.000 0.910 25 G HN -0.185 nan 8.290 nan 0.000 0.518 26 P HA 0.405 nan 4.420 nan 0.000 0.274 26 P C -0.928 176.453 177.300 0.135 0.000 1.246 26 P CA 0.175 63.317 63.100 0.070 0.000 0.795 26 P CB 1.013 32.739 31.700 0.043 0.000 1.006 27 H N 0.150 119.225 119.070 0.009 0.000 2.679 27 H HA 0.722 5.272 4.556 -0.009 0.000 0.367 27 H C -1.553 173.779 175.328 0.006 0.000 1.162 27 H CA -0.870 55.183 56.048 0.008 0.000 1.181 27 H CB 1.099 30.869 29.762 0.014 0.000 1.693 27 H HN 0.200 nan 8.280 nan 0.000 0.538 28 L N 5.275 126.164 121.223 -0.557 0.000 2.476 28 L HA 0.574 4.906 4.340 -0.013 0.000 0.269 28 L C -1.364 175.220 176.870 -0.477 0.000 0.965 28 L CA -0.619 54.005 54.840 -0.360 0.000 0.845 28 L CB 1.213 43.163 42.059 -0.182 0.000 1.259 28 L HN 0.563 nan 8.230 nan 0.000 0.403 29 V N 1.791 121.518 119.914 -0.310 0.000 3.156 29 V HA 0.776 4.888 4.120 -0.013 0.000 0.311 29 V C -0.743 175.249 176.094 -0.171 0.000 1.208 29 V CA -0.797 61.368 62.300 -0.225 0.000 1.063 29 V CB 2.338 34.074 31.823 -0.145 0.000 1.098 29 V HN 0.842 nan 8.190 nan 0.000 0.452 30 N N -0.616 117.976 118.700 -0.181 0.000 2.321 30 N HA 0.797 5.529 4.740 -0.013 0.000 0.290 30 N C -0.831 174.527 175.510 -0.252 0.000 1.212 30 N CA -0.456 52.453 53.050 -0.236 0.000 0.767 30 N CB 2.358 40.643 38.487 -0.336 0.000 1.494 30 N HN 1.052 nan 8.380 nan 0.000 0.479 31 T N -1.116 113.263 114.554 -0.291 0.000 2.654 31 T HA 0.547 4.889 4.350 -0.013 0.000 0.289 31 T C -1.733 172.666 174.700 -0.502 0.000 1.062 31 T CA -0.562 61.335 62.100 -0.338 0.000 1.041 31 T CB 0.412 69.243 68.868 -0.063 0.000 1.417 31 T HN 0.367 nan 8.240 nan 0.000 0.510 32 W N 1.642 122.711 121.300 -0.385 0.000 2.512 32 W HA 0.425 5.078 4.660 -0.013 0.000 0.335 32 W C 1.350 177.756 176.519 -0.189 0.000 1.088 32 W CA -0.759 56.359 57.345 -0.378 0.000 1.236 32 W CB 0.706 29.747 29.460 -0.699 0.000 1.307 32 W HN 0.666 nan 8.180 nan 0.000 0.567 33 N N 0.486 119.282 118.700 0.160 0.000 2.091 33 N HA -0.235 4.497 4.740 -0.013 0.000 0.193 33 N C 1.906 177.485 175.510 0.116 0.000 1.021 33 N CA 2.138 55.234 53.050 0.076 0.000 0.862 33 N CB -0.613 37.895 38.487 0.034 0.000 1.018 33 N HN 0.428 nan 8.380 nan 0.000 0.429 34 S N -0.956 114.846 115.700 0.171 0.000 2.515 34 S HA -0.032 4.430 4.470 -0.013 0.000 0.231 34 S C 1.436 176.301 174.600 0.441 0.000 0.987 34 S CA 0.310 58.650 58.200 0.232 0.000 0.936 34 S CB -0.376 62.942 63.200 0.196 0.000 0.766 34 S HN 0.241 nan 8.310 nan 0.000 0.528 35 Y N 1.754 122.186 120.300 0.219 0.000 2.519 35 Y HA 0.413 4.960 4.550 -0.006 0.000 0.287 35 Y C 1.048 177.023 175.900 0.125 0.000 1.128 35 Y CA -1.283 56.934 58.100 0.196 0.000 1.282 35 Y CB -0.594 37.889 38.460 0.037 0.000 1.027 35 Y HN 0.261 nan 8.280 nan 0.000 0.551 36 L N 1.760 123.132 121.223 0.247 0.000 2.455 36 L HA 0.097 4.429 4.340 -0.013 0.000 0.272 36 L C 0.264 177.220 176.870 0.144 0.000 1.174 36 L CA -0.082 54.847 54.840 0.149 0.000 0.869 36 L CB 0.389 42.506 42.059 0.097 0.000 1.130 36 L HN -0.135 nan 8.230 nan 0.000 0.474 37 K N 3.024 123.494 120.400 0.118 0.000 2.307 37 K HA 0.447 4.759 4.320 -0.013 0.000 0.263 37 K C -1.161 175.506 176.600 0.112 0.000 0.973 37 K CA -0.457 55.895 56.287 0.109 0.000 0.846 37 K CB 1.567 34.112 32.500 0.076 0.000 1.100 37 K HN 0.274 nan 8.250 nan 0.000 0.438 38 V N 6.382 126.392 119.914 0.160 0.000 2.394 38 V HA 0.443 4.555 4.120 -0.013 0.000 0.282 38 V C -0.133 176.047 176.094 0.143 0.000 1.031 38 V CA -0.739 61.675 62.300 0.190 0.000 0.881 38 V CB 0.851 32.897 31.823 0.372 0.000 0.982 38 V HN 0.665 nan 8.190 nan 0.000 0.451 39 L N 3.652 124.931 121.223 0.094 0.000 2.322 39 L HA 0.584 4.916 4.340 -0.013 0.000 0.269 39 L C 0.094 176.997 176.870 0.055 0.000 1.012 39 L CA -1.051 53.825 54.840 0.060 0.000 0.815 39 L CB 1.701 43.781 42.059 0.035 0.000 1.295 39 L HN 0.704 nan 8.230 nan 0.000 0.438 40 D N 0.513 120.934 120.400 0.034 0.000 2.378 40 D HA 0.100 4.732 4.640 -0.013 0.000 0.238 40 D C 0.857 177.167 176.300 0.017 0.000 1.180 40 D CA 0.507 54.521 54.000 0.024 0.000 0.895 40 D CB 1.009 41.815 40.800 0.009 0.000 1.192 40 D HN 0.764 nan 8.370 nan 0.000 0.438 41 G N 1.472 110.278 108.800 0.011 0.000 2.160 41 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.244 41 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.244 41 G C 0.241 175.140 174.900 -0.002 0.000 1.022 41 G CA 0.192 45.294 45.100 0.004 0.000 0.741 41 G HN 0.829 nan 8.290 nan 0.000 0.508 42 N N -1.598 117.102 118.700 -0.001 0.000 2.780 42 N HA -0.155 4.577 4.740 -0.013 0.000 0.248 42 N C 0.267 175.756 175.510 -0.035 0.000 1.102 42 N CA 1.739 54.773 53.050 -0.028 0.000 0.697 42 N CB -0.865 37.598 38.487 -0.041 0.000 1.028 42 N HN 0.895 nan 8.380 nan 0.000 0.554 43 R N 0.343 120.838 120.500 -0.008 0.000 2.387 43 R HA 0.615 4.947 4.340 -0.013 0.000 0.314 43 R C 0.204 176.508 176.300 0.007 0.000 0.958 43 R CA -0.502 55.593 56.100 -0.009 0.000 0.846 43 R CB 1.485 31.786 30.300 0.001 0.000 1.147 43 R HN 0.119 nan 8.270 nan 0.000 0.447 44 I N 3.331 123.896 120.570 -0.008 0.000 2.362 44 I HA 0.316 4.478 4.170 -0.013 0.000 0.289 44 I C -0.469 175.649 176.117 0.002 0.000 0.994 44 I CA -1.024 60.289 61.300 0.022 0.000 1.158 44 I CB 1.925 39.939 38.000 0.024 0.000 1.315 44 I HN 0.209 nan 8.210 nan 0.000 0.451 45 V N 7.127 127.051 119.914 0.017 0.000 2.459 45 V HA 0.473 4.585 4.120 -0.013 0.000 0.295 45 V C -0.127 175.964 176.094 -0.005 0.000 1.029 45 V CA -0.698 61.594 62.300 -0.012 0.000 0.874 45 V CB 2.076 33.894 31.823 -0.009 0.000 0.985 45 V HN 0.396 nan 8.190 nan 0.000 0.438 46 V N 6.576 126.465 119.914 -0.042 0.000 2.540 46 V HA 0.463 4.575 4.120 -0.013 0.000 0.302 46 V C -2.340 173.715 176.094 -0.066 0.000 1.035 46 V CA -1.963 60.320 62.300 -0.029 0.000 0.873 46 V CB 2.446 34.252 31.823 -0.029 0.000 0.992 46 V HN 0.746 nan 8.190 nan 0.000 0.428 47 P HA 0.197 nan 4.420 nan 0.000 0.276 47 P C -0.791 176.537 177.300 0.047 0.000 1.235 47 P CA 0.019 62.985 63.100 -0.225 0.000 0.772 47 P CB 1.366 32.586 31.700 -0.801 0.000 0.871 48 V N 3.839 123.825 119.914 0.120 0.000 2.347 48 V HA 0.428 4.540 4.120 -0.013 0.000 0.280 48 V C 1.314 177.631 176.094 0.372 0.000 1.021 48 V CA 0.309 62.764 62.300 0.259 0.000 0.847 48 V CB 1.013 32.995 31.823 0.266 0.000 0.990 48 V HN 0.811 nan 8.190 nan 0.000 0.444 49 G N 3.130 112.216 108.800 0.477 0.000 2.789 49 G HA2 0.327 4.279 3.960 -0.013 0.000 0.207 49 G HA3 0.327 4.279 3.960 -0.013 0.000 0.207 49 G C 0.940 175.962 174.900 0.204 0.000 1.153 49 G CA 0.793 46.156 45.100 0.437 0.000 0.847 49 G HN 0.828 nan 8.290 nan 0.000 0.615 50 G N -0.300 108.582 108.800 0.136 0.000 3.348 50 G HA2 0.331 4.283 3.960 -0.013 0.000 0.180 50 G HA3 0.331 4.283 3.960 -0.013 0.000 0.180 50 G C 0.831 175.737 174.900 0.010 0.000 1.915 50 G CA 0.315 45.480 45.100 0.108 0.000 0.937 50 G HN 0.375 nan 8.290 nan 0.000 0.564 51 M N 0.515 120.161 119.600 0.076 0.000 2.682 51 M HA -0.204 4.268 4.480 -0.013 0.000 0.196 51 M C 1.048 177.336 176.300 -0.020 0.000 0.542 51 M CA 0.410 55.766 55.300 0.094 0.000 0.593 51 M CB -1.590 31.131 32.600 0.202 0.000 2.183 51 M HN 0.570 nan 8.290 nan 0.000 0.663 52 H N 0.068 119.159 119.070 0.035 0.000 2.389 52 H HA -0.053 4.495 4.556 -0.014 0.000 0.299 52 H C 2.121 177.415 175.328 -0.057 0.000 1.081 52 H CA 1.988 58.013 56.048 -0.039 0.000 1.345 52 H CB 0.050 29.796 29.762 -0.026 0.000 1.393 52 H HN 0.594 nan 8.280 nan 0.000 0.520 53 K N 0.555 121.012 120.400 0.094 0.000 2.025 53 K HA -0.103 4.209 4.320 -0.013 0.000 0.207 53 K C 2.075 178.697 176.600 0.037 0.000 1.049 53 K CA 1.478 57.763 56.287 -0.003 0.000 0.933 53 K CB 0.125 32.538 32.500 -0.145 0.000 0.714 53 K HN 0.054 nan 8.250 nan 0.000 0.438 54 T N 1.130 115.779 114.554 0.158 0.000 2.665 54 T HA -0.210 4.132 4.350 -0.013 0.000 0.268 54 T C 1.640 176.388 174.700 0.081 0.000 1.035 54 T CA 1.856 64.077 62.100 0.202 0.000 1.151 54 T CB -0.207 68.816 68.868 0.259 0.000 0.862 54 T HN 0.451 nan 8.240 nan 0.000 0.438 55 E N 0.652 120.757 120.200 -0.159 0.000 2.077 55 E HA -0.106 4.236 4.350 -0.013 0.000 0.193 55 E C 2.397 178.827 176.600 -0.283 0.000 0.989 55 E CA 0.962 56.982 56.400 -0.634 0.000 0.800 55 E CB -0.213 28.842 29.700 -1.076 0.000 0.746 55 E HN 0.482 nan 8.360 nan 0.000 0.452 56 A N 1.173 123.906 122.820 -0.144 0.000 1.933 56 A HA -0.208 4.104 4.320 -0.013 0.000 0.218 56 A C 1.900 179.464 177.584 -0.033 0.000 1.175 56 A CA 1.601 53.592 52.037 -0.077 0.000 0.628 56 A CB -0.587 18.384 19.000 -0.050 0.000 0.814 56 A HN 0.264 nan 8.150 nan 0.000 0.444 57 N N 0.180 118.878 118.700 -0.003 0.000 2.120 57 N HA -0.115 4.617 4.740 -0.013 0.000 0.188 57 N C 1.641 177.182 175.510 0.050 0.000 1.024 57 N CA 1.560 54.629 53.050 0.032 0.000 0.852 57 N CB -0.652 37.876 38.487 0.068 0.000 1.003 57 N HN 0.246 nan 8.380 nan 0.000 0.424 58 V N 1.501 121.463 119.914 0.080 0.000 2.407 58 V HA -0.160 3.952 4.120 -0.013 0.000 0.248 58 V C 2.332 178.474 176.094 0.080 0.000 1.055 58 V CA 1.632 64.008 62.300 0.126 0.000 1.049 58 V CB -0.932 31.064 31.823 0.288 0.000 0.662 58 V HN 0.298 nan 8.190 nan 0.000 0.455 59 A N -0.047 122.792 122.820 0.032 0.000 1.972 59 A HA -0.217 4.095 4.320 -0.013 0.000 0.219 59 A C 2.373 179.968 177.584 0.019 0.000 1.169 59 A CA 1.728 53.776 52.037 0.017 0.000 0.635 59 A CB -0.399 18.590 19.000 -0.019 0.000 0.810 59 A HN 0.549 nan 8.150 nan 0.000 0.446 60 R N -1.389 119.121 120.500 0.017 0.000 2.127 60 R HA 0.040 4.372 4.340 -0.013 0.000 0.217 60 R C -0.356 175.958 176.300 0.024 0.000 1.074 60 R CA 1.002 57.112 56.100 0.016 0.000 0.991 60 R CB 0.148 30.454 30.300 0.010 0.000 0.895 60 R HN 0.421 nan 8.270 nan 0.000 0.450 61 D N 0.228 120.648 120.400 0.035 0.000 2.616 61 D HA -0.010 4.622 4.640 -0.013 0.000 0.238 61 D C 0.153 176.483 176.300 0.051 0.000 1.354 61 D CA -0.236 53.786 54.000 0.037 0.000 0.970 61 D CB 1.224 42.044 40.800 0.033 0.000 1.369 61 D HN 0.180 nan 8.370 nan 0.000 0.585 62 E N 2.357 122.586 120.200 0.049 0.000 2.418 62 E HA -0.021 4.321 4.350 -0.013 0.000 0.197 62 E C 0.000 176.630 176.600 0.050 0.000 1.026 62 E CA 0.177 56.613 56.400 0.060 0.000 0.862 62 E CB 0.228 29.958 29.700 0.050 0.000 0.799 62 E HN 0.214 nan 8.360 nan 0.000 0.518 63 R N 1.590 122.114 120.500 0.039 0.000 2.401 63 R HA 0.219 4.551 4.340 -0.013 0.000 0.299 63 R C -0.086 176.235 176.300 0.034 0.000 1.064 63 R CA -0.036 56.082 56.100 0.030 0.000 1.000 63 R CB 1.299 31.613 30.300 0.023 0.000 0.973 63 R HN 0.124 nan 8.270 nan 0.000 0.438 64 V N 0.979 120.909 119.914 0.026 0.000 3.074 64 V HA 0.677 4.789 4.120 -0.013 0.000 0.314 64 V C -0.666 175.437 176.094 0.014 0.000 1.117 64 V CA -1.171 61.144 62.300 0.025 0.000 1.014 64 V CB 2.064 33.903 31.823 0.026 0.000 1.057 64 V HN 0.555 nan 8.190 nan 0.000 0.438 65 L N 3.077 124.307 121.223 0.013 0.000 2.362 65 L HA 0.746 5.078 4.340 -0.013 0.000 0.271 65 L C -0.444 176.432 176.870 0.009 0.000 1.002 65 L CA -0.518 54.328 54.840 0.011 0.000 0.818 65 L CB 2.023 44.089 42.059 0.011 0.000 1.298 65 L HN 0.861 nan 8.230 nan 0.000 0.420 66 M N 2.591 122.202 119.600 0.017 0.000 2.386 66 M HA 0.588 5.060 4.480 -0.013 0.000 0.293 66 M C -1.202 175.128 176.300 0.050 0.000 1.120 66 M CA -0.163 55.151 55.300 0.024 0.000 0.909 66 M CB 2.507 35.123 32.600 0.027 0.000 1.661 66 M HN 0.720 nan 8.290 nan 0.000 0.452 67 T N 3.151 117.731 114.554 0.042 0.000 2.907 67 T HA 0.871 5.213 4.350 -0.013 0.000 0.292 67 T C -0.695 174.044 174.700 0.064 0.000 1.043 67 T CA -0.783 61.357 62.100 0.067 0.000 1.003 67 T CB 1.849 70.740 68.868 0.037 0.000 1.084 67 T HN 0.980 nan 8.240 nan 0.000 0.483 68 L N -1.638 119.647 121.223 0.102 0.000 2.869 68 L HA 0.950 5.282 4.340 -0.013 0.000 0.265 68 L C -0.565 176.369 176.870 0.106 0.000 1.011 68 L CA -0.943 53.940 54.840 0.072 0.000 0.913 68 L CB 1.343 43.428 42.059 0.044 0.000 1.490 68 L HN 1.187 nan 8.230 nan 0.000 0.410 69 G N -0.306 108.532 108.800 0.063 0.000 2.488 69 G HA2 0.610 4.562 3.960 -0.013 0.000 0.301 69 G HA3 0.610 4.562 3.960 -0.013 0.000 0.301 69 G C -1.926 172.997 174.900 0.039 0.000 1.339 69 G CA -0.009 45.133 45.100 0.070 0.000 0.803 69 G HN 0.975 nan 8.290 nan 0.000 0.482 70 S N -1.350 114.372 115.700 0.037 0.000 2.563 70 S HA 0.418 4.880 4.470 -0.013 0.000 0.279 70 S C 0.709 175.322 174.600 0.021 0.000 1.155 70 S CA -0.508 57.707 58.200 0.025 0.000 0.928 70 S CB 1.588 64.800 63.200 0.021 0.000 1.107 70 S HN 0.574 nan 8.310 nan 0.000 0.462 71 R N 2.692 123.201 120.500 0.016 0.000 2.200 71 R HA 0.023 4.355 4.340 -0.013 0.000 0.234 71 R C 0.930 177.237 176.300 0.013 0.000 1.127 71 R CA 1.091 57.198 56.100 0.012 0.000 0.989 71 R CB -0.267 30.039 30.300 0.010 0.000 0.869 71 R HN 0.621 nan 8.270 nan 0.000 0.459 72 K N 0.165 120.575 120.400 0.015 0.000 2.374 72 K HA 0.156 4.468 4.320 -0.013 0.000 0.196 72 K C -0.068 176.545 176.600 0.021 0.000 1.023 72 K CA 0.081 56.377 56.287 0.015 0.000 1.103 72 K CB 0.911 33.419 32.500 0.012 0.000 0.848 72 K HN -0.137 nan 8.250 nan 0.000 0.528 73 V N 1.671 121.602 119.914 0.028 0.000 2.448 73 V HA 0.356 4.468 4.120 -0.013 0.000 0.295 73 V C -0.139 175.977 176.094 0.036 0.000 1.025 73 V CA -1.257 61.068 62.300 0.041 0.000 0.859 73 V CB 1.402 33.262 31.823 0.062 0.000 0.988 73 V HN 0.158 nan 8.190 nan 0.000 0.431 74 A N 3.866 126.707 122.820 0.034 0.000 2.488 74 A HA 0.649 4.961 4.320 -0.013 0.000 0.249 74 A C 0.852 178.447 177.584 0.019 0.000 1.083 74 A CA 0.592 52.643 52.037 0.023 0.000 0.768 74 A CB 0.219 19.233 19.000 0.023 0.000 1.017 74 A HN 1.085 nan 8.150 nan 0.000 0.496 75 G N 0.665 109.465 108.800 -0.001 0.000 2.543 75 G HA2 0.379 4.331 3.960 -0.013 0.000 0.267 75 G HA3 0.379 4.331 3.960 -0.013 0.000 0.267 75 G C 0.755 175.645 174.900 -0.016 0.000 1.406 75 G CA -0.559 44.527 45.100 -0.022 0.000 1.048 75 G HN 0.739 nan 8.290 nan 0.000 0.548 76 R N -0.881 119.602 120.500 -0.028 0.000 2.189 76 R HA 0.023 4.355 4.340 -0.013 0.000 0.218 76 R C 0.527 176.820 176.300 -0.012 0.000 1.074 76 R CA 1.110 57.199 56.100 -0.018 0.000 0.991 76 R CB 0.046 30.331 30.300 -0.025 0.000 0.883 76 R HN 0.460 nan 8.270 nan 0.000 0.457 77 N N -0.770 117.921 118.700 -0.014 0.000 2.387 77 N HA 0.212 4.944 4.740 -0.013 0.000 0.259 77 N C -0.643 174.862 175.510 -0.008 0.000 1.369 77 N CA -0.069 52.975 53.050 -0.010 0.000 0.867 77 N CB 2.152 40.631 38.487 -0.013 0.000 1.341 77 N HN 0.194 nan 8.380 nan 0.000 0.495 78 G N 0.624 109.420 108.800 -0.007 0.000 2.359 78 G HA2 0.064 4.016 3.960 -0.013 0.000 0.293 78 G HA3 0.064 4.016 3.960 -0.013 0.000 0.293 78 G C -3.224 171.675 174.900 -0.002 0.000 1.300 78 G CA -0.969 44.129 45.100 -0.004 0.000 0.888 78 G HN -0.154 nan 8.290 nan 0.000 0.541 79 P HA 0.490 nan 4.420 nan 0.000 0.271 79 P C 0.409 177.709 177.300 0.000 0.000 1.216 79 P CA 1.420 64.522 63.100 0.003 0.000 0.771 79 P CB 1.099 32.801 31.700 0.004 0.000 0.864 80 G N 0.310 109.112 108.800 0.003 0.000 2.911 80 G HA2 0.164 4.116 3.960 -0.013 0.000 0.686 80 G HA3 0.164 4.116 3.960 -0.013 0.000 0.686 80 G C -0.915 173.979 174.900 -0.010 0.000 1.136 80 G CA -0.345 44.755 45.100 0.001 0.000 0.764 80 G HN 0.774 nan 8.290 nan 0.000 0.626 81 T N -0.078 114.472 114.554 -0.006 0.000 2.762 81 T HA 1.032 5.374 4.350 -0.013 0.000 0.301 81 T C 0.354 175.037 174.700 -0.027 0.000 1.299 81 T CA 0.768 62.843 62.100 -0.041 0.000 1.005 81 T CB 1.519 70.358 68.868 -0.049 0.000 1.377 81 T HN 2.509 nan 8.240 nan 0.000 0.504 82 G N 0.277 109.007 108.800 -0.118 0.000 2.488 82 G HA2 0.625 4.577 3.960 -0.013 0.000 0.301 82 G HA3 0.625 4.577 3.960 -0.013 0.000 0.301 82 G C -2.353 172.384 174.900 -0.273 0.000 1.339 82 G CA -0.588 44.499 45.100 -0.022 0.000 0.803 82 G HN 0.553 nan 8.290 nan 0.000 0.482 83 F N -0.749 119.230 119.950 0.047 0.000 2.565 83 F HA 0.656 5.174 4.527 -0.016 0.000 0.313 83 F C -0.336 175.488 175.800 0.040 0.000 1.091 83 F CA -0.794 57.244 58.000 0.063 0.000 0.915 83 F CB 2.497 41.583 39.000 0.143 0.000 1.208 83 F HN 0.409 nan 8.300 nan 0.000 0.453 84 L N 4.949 126.274 121.223 0.170 0.000 2.272 84 L HA 0.613 4.945 4.340 -0.013 0.000 0.289 84 L C -1.192 175.750 176.870 0.120 0.000 1.032 84 L CA -0.327 54.581 54.840 0.113 0.000 0.810 84 L CB 0.310 42.397 42.059 0.048 0.000 1.205 84 L HN 0.296 nan 8.230 nan 0.000 0.422 85 I N 5.464 126.085 120.570 0.084 0.000 2.377 85 I HA 0.476 4.638 4.170 -0.013 0.000 0.293 85 I C 0.078 176.199 176.117 0.007 0.000 0.987 85 I CA -0.437 60.877 61.300 0.023 0.000 1.185 85 I CB 1.459 39.453 38.000 -0.010 0.000 1.341 85 I HN 0.624 nan 8.210 nan 0.000 0.455 86 R N 3.323 123.819 120.500 -0.007 0.000 2.562 86 R HA 0.820 5.152 4.340 -0.013 0.000 0.298 86 R C -0.017 176.272 176.300 -0.019 0.000 0.961 86 R CA -0.668 55.429 56.100 -0.006 0.000 0.881 86 R CB 2.587 32.887 30.300 -0.000 0.000 1.159 86 R HN 0.918 nan 8.270 nan 0.000 0.450 87 G N 0.092 108.884 108.800 -0.013 0.000 2.554 87 G HA2 0.363 4.315 3.960 -0.013 0.000 0.306 87 G HA3 0.363 4.315 3.960 -0.013 0.000 0.306 87 G C -1.429 173.467 174.900 -0.006 0.000 1.320 87 G CA -0.661 44.429 45.100 -0.018 0.000 0.800 87 G HN 0.510 nan 8.290 nan 0.000 0.481 88 S N -1.128 114.569 115.700 -0.006 0.000 2.501 88 S HA 0.861 5.323 4.470 -0.013 0.000 0.301 88 S C -0.095 174.505 174.600 0.000 0.000 1.096 88 S CA 0.026 58.230 58.200 0.006 0.000 1.063 88 S CB 1.819 65.024 63.200 0.009 0.000 1.042 88 S HN 1.914 nan 8.310 nan 0.000 0.494 89 A N 1.460 124.290 122.820 0.017 0.000 2.356 89 A HA 0.989 5.301 4.320 -0.013 0.000 0.323 89 A C -0.161 177.447 177.584 0.041 0.000 1.119 89 A CA -0.688 51.348 52.037 -0.001 0.000 0.790 89 A CB 1.256 20.263 19.000 0.011 0.000 1.273 89 A HN 1.791 nan 8.150 nan 0.000 0.452 90 A N 0.403 123.217 122.820 -0.010 0.000 2.587 90 A HA 0.789 5.101 4.320 -0.013 0.000 0.293 90 A C -1.664 175.911 177.584 -0.015 0.000 1.087 90 A CA -0.441 51.645 52.037 0.080 0.000 0.692 90 A CB 0.893 19.927 19.000 0.056 0.000 1.291 90 A HN 0.744 nan 8.150 nan 0.000 0.407 91 F N 1.762 121.727 119.950 0.025 0.000 2.402 91 F HA 0.542 5.060 4.527 -0.015 0.000 0.355 91 F C 0.761 176.579 175.800 0.029 0.000 1.123 91 F CA -0.319 57.700 58.000 0.030 0.000 1.021 91 F CB 1.637 40.647 39.000 0.017 0.000 1.160 91 F HN 0.414 nan 8.300 nan 0.000 0.451 92 R N 1.025 121.619 120.500 0.156 0.000 2.474 92 R HA 0.494 4.826 4.340 -0.013 0.000 0.295 92 R C 0.511 176.865 176.300 0.091 0.000 0.980 92 R CA -0.141 56.031 56.100 0.120 0.000 0.934 92 R CB 1.521 31.894 30.300 0.122 0.000 1.101 92 R HN 0.725 nan 8.270 nan 0.000 0.469 93 T N -3.246 111.262 114.554 -0.076 0.000 3.111 93 T HA 0.136 4.478 4.350 -0.013 0.000 0.284 93 T C -0.122 174.229 174.700 -0.581 0.000 0.983 93 T CA -0.426 61.416 62.100 -0.430 0.000 0.900 93 T CB 0.042 68.744 68.868 -0.276 0.000 1.132 93 T HN 0.624 nan 8.240 nan 0.000 0.531 94 D N -0.407 119.870 120.400 -0.204 0.000 2.665 94 D HA 0.568 5.200 4.640 -0.013 0.000 0.287 94 D C 0.342 176.699 176.300 0.095 0.000 1.266 94 D CA 0.079 54.041 54.000 -0.064 0.000 0.830 94 D CB 0.942 41.697 40.800 -0.074 0.000 1.356 94 D HN 0.598 nan 8.370 nan 0.000 0.437 95 G N -0.555 108.313 108.800 0.114 0.000 2.760 95 G HA2 -0.127 3.825 3.960 -0.013 0.000 0.246 95 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.246 95 G C -2.128 172.839 174.900 0.112 0.000 1.359 95 G CA -0.213 44.943 45.100 0.093 0.000 0.861 95 G HN 0.571 nan 8.290 nan 0.000 0.541 96 P HA 0.025 nan 4.420 nan 0.000 0.218 96 P C 1.533 178.860 177.300 0.045 0.000 1.148 96 P CA 1.842 64.969 63.100 0.046 0.000 0.822 96 P CB 0.015 31.732 31.700 0.028 0.000 0.784 97 E N -1.915 118.323 120.200 0.064 0.000 2.152 97 E HA -0.143 4.199 4.350 -0.013 0.000 0.192 97 E C 1.702 178.347 176.600 0.074 0.000 0.983 97 E CA 0.616 57.048 56.400 0.054 0.000 0.818 97 E CB -0.521 29.210 29.700 0.051 0.000 0.758 97 E HN 0.217 nan 8.360 nan 0.000 0.467 98 F N 2.305 122.249 119.950 -0.010 0.000 2.163 98 F HA -0.119 4.399 4.527 -0.014 0.000 0.297 98 F C 2.054 177.842 175.800 -0.020 0.000 1.094 98 F CA 1.151 59.143 58.000 -0.014 0.000 1.290 98 F CB 0.153 39.150 39.000 -0.005 0.000 1.017 98 F HN -0.160 nan 8.300 nan 0.000 0.483 99 E N 0.714 120.881 120.200 -0.054 0.000 2.209 99 E HA -0.191 4.151 4.350 -0.013 0.000 0.196 99 E C 2.369 178.858 176.600 -0.186 0.000 0.993 99 E CA 1.025 57.340 56.400 -0.142 0.000 0.819 99 E CB -0.946 28.743 29.700 -0.018 0.000 0.745 99 E HN 0.483 nan 8.360 nan 0.000 0.477 100 A N 1.098 123.841 122.820 -0.128 0.000 2.024 100 A HA -0.174 4.138 4.320 -0.013 0.000 0.220 100 A C 1.935 179.444 177.584 -0.124 0.000 1.164 100 A CA 1.714 53.694 52.037 -0.095 0.000 0.643 100 A CB -0.407 18.567 19.000 -0.043 0.000 0.806 100 A HN 0.325 nan 8.150 nan 0.000 0.451 101 I N -5.116 115.323 120.570 -0.218 0.000 4.147 101 I HA 0.546 4.708 4.170 -0.013 0.000 0.329 101 I C 1.518 177.443 176.117 -0.321 0.000 1.424 101 I CA -0.031 61.172 61.300 -0.161 0.000 1.127 101 I CB -0.318 37.623 38.000 -0.098 0.000 1.128 101 I HN -0.000 nan 8.210 nan 0.000 0.417 102 A N 2.371 124.879 122.820 -0.520 0.000 2.178 102 A HA -0.159 4.153 4.320 -0.013 0.000 0.218 102 A C 2.417 179.778 177.584 -0.371 0.000 1.157 102 A CA 1.540 53.236 52.037 -0.568 0.000 0.689 102 A CB -0.776 17.913 19.000 -0.519 0.000 0.787 102 A HN 0.665 nan 8.150 nan 0.000 0.465 103 R N -1.307 118.963 120.500 -0.383 0.000 2.159 103 R HA -0.101 4.231 4.340 -0.013 0.000 0.237 103 R C -0.407 175.525 176.300 -0.613 0.000 1.131 103 R CA 0.915 56.735 56.100 -0.467 0.000 0.982 103 R CB -0.675 29.298 30.300 -0.545 0.000 0.868 103 R HN 0.339 nan 8.270 nan 0.000 0.453 104 F N 2.621 122.256 119.950 -0.524 0.000 2.468 104 F HA 0.234 4.755 4.527 -0.011 0.000 0.356 104 F C 1.123 176.467 175.800 -0.760 0.000 1.167 104 F CA -0.322 57.182 58.000 -0.827 0.000 1.135 104 F CB 1.179 39.371 39.000 -1.346 0.000 1.197 104 F HN -0.121 nan 8.300 nan 0.000 0.569 105 K N 3.497 123.701 120.400 -0.326 0.000 2.362 105 K HA -0.129 4.183 4.320 -0.013 0.000 0.200 105 K C 1.565 178.164 176.600 -0.002 0.000 1.046 105 K CA 0.959 57.177 56.287 -0.115 0.000 0.952 105 K CB 0.002 32.499 32.500 -0.006 0.000 0.753 105 K HN 0.781 nan 8.250 nan 0.000 0.466 106 W N 0.559 121.932 121.300 0.122 0.000 3.139 106 W HA 0.339 4.993 4.660 -0.011 0.000 0.260 106 W C 0.166 176.764 176.519 0.132 0.000 1.312 106 W CA -0.557 56.860 57.345 0.120 0.000 1.606 106 W CB -0.394 29.136 29.460 0.118 0.000 1.118 106 W HN -0.197 nan 8.180 nan 0.000 0.675 107 A N 3.047 125.769 122.820 -0.163 0.000 2.440 107 A HA 0.206 4.518 4.320 -0.013 0.000 0.251 107 A C 1.419 179.139 177.584 0.225 0.000 1.089 107 A CA -0.233 51.782 52.037 -0.036 0.000 0.779 107 A CB 0.259 19.078 19.000 -0.302 0.000 1.022 107 A HN 0.445 nan 8.150 nan 0.000 0.492 108 R N 1.578 122.237 120.500 0.265 0.000 2.290 108 R HA 0.541 4.873 4.340 -0.013 0.000 0.197 108 R C 0.347 176.777 176.300 0.216 0.000 0.913 108 R CA 0.822 57.053 56.100 0.218 0.000 1.040 108 R CB 0.114 30.511 30.300 0.162 0.000 0.992 108 R HN 0.930 nan 8.270 nan 0.000 0.500 109 A N 0.446 123.482 122.820 0.360 0.000 2.564 109 A HA 0.720 5.032 4.320 -0.013 0.000 0.291 109 A C -1.807 176.008 177.584 0.384 0.000 1.102 109 A CA -0.514 51.747 52.037 0.372 0.000 0.660 109 A CB 1.107 20.295 19.000 0.313 0.000 1.283 109 A HN 0.257 nan 8.150 nan 0.000 0.430 110 A N 0.188 123.205 122.820 0.329 0.000 2.318 110 A HA 0.643 4.955 4.320 -0.013 0.000 0.317 110 A C -0.879 176.645 177.584 -0.100 0.000 1.159 110 A CA -0.457 51.640 52.037 0.100 0.000 0.799 110 A CB 0.743 19.813 19.000 0.117 0.000 1.194 110 A HN 1.915 nan 8.150 nan 0.000 0.479 111 L N 4.204 125.262 121.223 -0.275 0.000 2.283 111 L HA 0.549 4.881 4.340 -0.013 0.000 0.287 111 L C -0.799 175.890 176.870 -0.302 0.000 1.073 111 L CA 0.136 54.621 54.840 -0.592 0.000 0.822 111 L CB 0.864 42.558 42.059 -0.608 0.000 1.186 111 L HN 0.353 nan 8.230 nan 0.000 0.436 112 V N 7.435 127.195 119.914 -0.257 0.000 2.328 112 V HA 0.398 4.510 4.120 -0.013 0.000 0.278 112 V C 0.290 176.319 176.094 -0.107 0.000 1.021 112 V CA -0.373 61.853 62.300 -0.122 0.000 0.838 112 V CB 1.071 32.856 31.823 -0.063 0.000 0.999 112 V HN 0.611 nan 8.190 nan 0.000 0.447 113 I N 4.097 124.619 120.570 -0.080 0.000 2.312 113 I HA 0.303 4.465 4.170 -0.013 0.000 0.290 113 I C 0.377 176.467 176.117 -0.045 0.000 1.008 113 I CA -0.024 61.240 61.300 -0.059 0.000 1.226 113 I CB 1.616 39.584 38.000 -0.054 0.000 1.371 113 I HN 0.483 nan 8.210 nan 0.000 0.468 114 T N 6.069 120.602 114.554 -0.035 0.000 2.727 114 T HA 0.264 4.606 4.350 -0.013 0.000 0.298 114 T C 0.151 174.827 174.700 -0.040 0.000 0.942 114 T CA -0.404 61.676 62.100 -0.032 0.000 0.997 114 T CB 0.874 69.731 68.868 -0.019 0.000 0.917 114 T HN 0.166 nan 8.240 nan 0.000 0.487 115 V N 5.074 124.952 119.914 -0.060 0.000 2.508 115 V HA 0.071 4.183 4.120 -0.013 0.000 0.281 115 V C 1.247 177.307 176.094 -0.057 0.000 1.041 115 V CA 0.055 62.309 62.300 -0.078 0.000 1.016 115 V CB 1.197 32.935 31.823 -0.141 0.000 0.984 115 V HN 0.799 nan 8.190 nan 0.000 0.478 116 V N 3.431 123.320 119.914 -0.043 0.000 2.949 116 V HA 0.122 4.234 4.120 -0.013 0.000 0.245 116 V C 0.763 176.840 176.094 -0.029 0.000 1.086 116 V CA 1.231 63.514 62.300 -0.028 0.000 1.097 116 V CB 0.603 32.416 31.823 -0.016 0.000 0.762 116 V HN 0.972 nan 8.190 nan 0.000 0.470 117 S N -0.697 114.983 115.700 -0.034 0.000 2.547 117 S HA 0.839 5.301 4.470 -0.013 0.000 0.270 117 S C -0.940 173.642 174.600 -0.030 0.000 1.150 117 S CA -0.119 58.067 58.200 -0.024 0.000 0.850 117 S CB 2.301 65.499 63.200 -0.004 0.000 1.118 117 S HN 0.629 nan 8.310 nan 0.000 0.461 118 A N 1.032 123.846 122.820 -0.009 0.000 2.381 118 A HA 0.796 5.108 4.320 -0.013 0.000 0.299 118 A C -0.797 176.882 177.584 0.158 0.000 1.049 118 A CA -0.478 51.584 52.037 0.042 0.000 0.715 118 A CB 1.383 20.319 19.000 -0.107 0.000 1.222 118 A HN 0.886 nan 8.150 nan 0.000 0.428 119 E N 2.341 122.665 120.200 0.207 0.000 2.191 119 E HA 0.289 4.631 4.350 -0.013 0.000 0.263 119 E C -0.720 175.864 176.600 -0.026 0.000 0.881 119 E CA -0.437 56.024 56.400 0.102 0.000 0.757 119 E CB 1.152 30.872 29.700 0.033 0.000 1.147 119 E HN 0.725 nan 8.360 nan 0.000 0.414 120 Q N 3.138 122.791 119.800 -0.246 0.000 2.307 120 Q HA 0.091 4.423 4.340 -0.013 0.000 0.261 120 Q C 0.205 175.982 176.000 -0.373 0.000 1.051 120 Q CA 0.171 55.515 55.803 -0.766 0.000 0.911 120 Q CB 0.593 28.934 28.738 -0.662 0.000 1.227 120 Q HN 0.668 nan 8.270 nan 0.000 0.418 121 T N 1.762 116.116 114.554 -0.334 0.000 3.122 121 T HA 0.294 4.636 4.350 -0.013 0.000 0.250 121 T C 0.047 174.664 174.700 -0.137 0.000 1.067 121 T CA -0.298 61.702 62.100 -0.167 0.000 0.966 121 T CB 0.224 69.028 68.868 -0.107 0.000 1.002 121 T HN 0.389 nan 8.240 nan 0.000 0.542 122 L N 0.000 121.121 121.223 -0.170 0.000 2.949 122 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 122 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 122 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502