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 1ohq_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFRIS DEDMGWVRQA PGKGLEWVSS DATA SEQUENCE IYGPSGSTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcASAL DATA SEQUENCE EPLSEPLGFW GQGTLVTVS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.580 176.600 -0.033 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.716 29.700 0.028 0.000 0.812 2 V N 2.665 122.501 119.914 -0.130 0.000 2.694 2 V HA 0.372 4.491 4.120 -0.000 0.000 0.306 2 V C 0.314 176.335 176.094 -0.121 0.000 1.054 2 V CA 0.717 62.867 62.300 -0.250 0.000 1.161 2 V CB 0.961 32.194 31.823 -0.984 0.000 0.916 2 V HN 0.861 nan 8.190 nan 0.000 0.490 3 Q N 3.666 123.448 119.800 -0.030 0.000 2.345 3 Q HA 0.627 4.967 4.340 -0.000 0.000 0.275 3 Q C -1.775 174.251 176.000 0.043 0.000 1.063 3 Q CA -0.714 55.102 55.803 0.021 0.000 0.819 3 Q CB 2.329 31.082 28.738 0.025 0.000 1.356 3 Q HN 0.464 nan 8.270 nan 0.000 0.418 4 L N 2.662 123.923 121.223 0.063 0.000 2.342 4 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 4 L C -1.550 175.354 176.870 0.057 0.000 0.997 4 L CA -0.314 54.558 54.840 0.052 0.000 0.838 4 L CB 1.450 43.547 42.059 0.064 0.000 1.224 4 L HN 0.541 nan 8.230 nan 0.000 0.416 5 L N 3.784 125.026 121.223 0.033 0.000 2.295 5 L HA 0.497 4.836 4.340 -0.000 0.000 0.281 5 L C -0.022 176.884 176.870 0.060 0.000 1.018 5 L CA -0.102 54.766 54.840 0.047 0.000 0.841 5 L CB 1.076 43.153 42.059 0.030 0.000 1.218 5 L HN 0.535 nan 8.230 nan 0.000 0.424 6 E N 2.392 122.650 120.200 0.096 0.000 2.301 6 E HA 0.646 4.996 4.350 -0.000 0.000 0.275 6 E C -0.419 176.245 176.600 0.106 0.000 1.030 6 E CA -0.287 56.201 56.400 0.147 0.000 0.852 6 E CB 1.198 31.026 29.700 0.212 0.000 1.060 6 E HN 0.673 nan 8.360 nan 0.000 0.401 7 S N 0.225 115.989 115.700 0.108 0.000 2.720 7 S HA 0.765 5.235 4.470 -0.000 0.000 0.287 7 S C 0.673 175.300 174.600 0.045 0.000 1.168 7 S CA -0.435 57.804 58.200 0.064 0.000 0.832 7 S CB 1.607 64.838 63.200 0.052 0.000 1.166 7 S HN 0.912 nan 8.310 nan 0.000 0.493 8 G N -0.677 108.131 108.800 0.013 0.000 2.175 8 G HA2 0.016 3.976 3.960 -0.000 0.000 0.244 8 G HA3 0.016 3.976 3.960 -0.000 0.000 0.244 8 G C 0.599 175.460 174.900 -0.066 0.000 0.982 8 G CA 0.068 45.156 45.100 -0.021 0.000 0.641 8 G HN 1.435 nan 8.290 nan 0.000 0.527 9 G N -0.564 108.204 108.800 -0.055 0.000 2.634 9 G HA2 0.800 4.760 3.960 -0.000 0.000 0.255 9 G HA3 0.800 4.760 3.960 -0.000 0.000 0.255 9 G C 0.585 175.452 174.900 -0.054 0.000 1.205 9 G CA 0.805 45.860 45.100 -0.075 0.000 0.884 9 G HN 1.758 nan 8.290 nan 0.000 0.549 10 G N -1.388 107.380 108.800 -0.054 0.000 2.343 10 G HA2 0.307 4.267 3.960 -0.000 0.000 0.289 10 G HA3 0.307 4.267 3.960 -0.000 0.000 0.289 10 G C -1.313 173.568 174.900 -0.032 0.000 1.295 10 G CA -0.956 44.123 45.100 -0.035 0.000 0.869 10 G HN 0.743 nan 8.290 nan 0.000 0.522 11 L N 0.260 121.470 121.223 -0.021 0.000 2.371 11 L HA 0.697 5.037 4.340 -0.000 0.000 0.272 11 L C -0.324 176.533 176.870 -0.022 0.000 1.124 11 L CA -0.646 54.185 54.840 -0.015 0.000 0.816 11 L CB 1.257 43.312 42.059 -0.008 0.000 1.129 11 L HN 0.442 nan 8.230 nan 0.000 0.448 12 V N 2.067 121.970 119.914 -0.018 0.000 2.851 12 V HA 0.189 4.309 4.120 -0.000 0.000 0.307 12 V C -0.206 175.883 176.094 -0.008 0.000 1.129 12 V CA -0.759 61.529 62.300 -0.021 0.000 0.932 12 V CB 1.863 33.664 31.823 -0.037 0.000 1.024 12 V HN 0.674 nan 8.190 nan 0.000 0.426 13 Q N 3.106 122.901 119.800 -0.008 0.000 2.354 13 Q HA 0.357 4.697 4.340 -0.000 0.000 0.244 13 Q C -2.396 173.606 176.000 0.004 0.000 0.969 13 Q CA -1.249 54.554 55.803 -0.001 0.000 0.885 13 Q CB 1.644 30.380 28.738 -0.003 0.000 1.241 13 Q HN 0.736 nan 8.270 nan 0.000 0.461 14 P HA 0.178 nan 4.420 nan 0.000 0.267 14 P C 0.795 178.102 177.300 0.011 0.000 1.200 14 P CA 1.345 64.454 63.100 0.016 0.000 0.772 14 P CB 0.336 32.046 31.700 0.017 0.000 0.855 15 G N 1.035 109.845 108.800 0.016 0.000 2.299 15 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.237 15 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.237 15 G C 0.727 175.630 174.900 0.005 0.000 1.027 15 G CA 0.076 45.182 45.100 0.011 0.000 0.619 15 G HN 0.894 nan 8.290 nan 0.000 0.513 16 G N -0.002 108.798 108.800 -0.001 0.000 2.525 16 G HA2 0.644 4.604 3.960 -0.000 0.000 0.276 16 G HA3 0.644 4.604 3.960 -0.000 0.000 0.276 16 G C 0.402 175.288 174.900 -0.022 0.000 1.388 16 G CA 1.273 46.365 45.100 -0.014 0.000 1.050 16 G HN 1.866 nan 8.290 nan 0.000 0.520 17 S N -2.162 113.511 115.700 -0.045 0.000 2.618 17 S HA 0.751 5.221 4.470 -0.000 0.000 0.277 17 S C -1.351 173.185 174.600 -0.107 0.000 1.138 17 S CA -0.755 57.400 58.200 -0.074 0.000 0.844 17 S CB 2.141 65.299 63.200 -0.071 0.000 1.127 17 S HN 1.164 nan 8.310 nan 0.000 0.474 18 L N 0.650 121.774 121.223 -0.164 0.000 2.592 18 L HA 0.589 4.929 4.340 -0.000 0.000 0.258 18 L C -1.072 175.646 176.870 -0.254 0.000 0.926 18 L CA -0.322 54.405 54.840 -0.188 0.000 0.885 18 L CB 2.176 44.116 42.059 -0.199 0.000 1.380 18 L HN 0.974 nan 8.230 nan 0.000 0.415 19 R N 4.164 124.546 120.500 -0.197 0.000 2.246 19 R HA 0.623 4.963 4.340 -0.000 0.000 0.332 19 R C -1.318 174.883 176.300 -0.165 0.000 0.974 19 R CA -0.755 55.233 56.100 -0.188 0.000 0.837 19 R CB 0.764 30.995 30.300 -0.114 0.000 1.145 19 R HN 0.560 nan 8.270 nan 0.000 0.467 20 L N 2.624 123.667 121.223 -0.300 0.000 2.397 20 L HA 0.291 4.631 4.340 -0.000 0.000 0.271 20 L C 0.017 176.888 176.870 0.002 0.000 1.148 20 L CA 0.624 55.302 54.840 -0.270 0.000 0.825 20 L CB 1.602 43.239 42.059 -0.702 0.000 1.117 20 L HN 0.646 nan 8.230 nan 0.000 0.456 21 S N 0.775 116.568 115.700 0.156 0.000 2.648 21 S HA 0.641 5.111 4.470 -0.000 0.000 0.305 21 S C -0.996 173.759 174.600 0.258 0.000 1.094 21 S CA -0.618 57.687 58.200 0.174 0.000 0.983 21 S CB 1.952 65.228 63.200 0.127 0.000 1.101 21 S HN 0.719 nan 8.310 nan 0.000 0.514 22 c N 2.579 121.223 118.600 0.072 0.000 2.919 22 c HA 0.713 5.283 4.570 -0.000 0.000 0.337 22 c C -0.064 173.970 174.090 -0.095 0.000 1.039 22 c CA -0.586 55.757 56.329 0.024 0.000 1.373 22 c CB -1.299 41.159 42.510 -0.087 0.000 1.843 22 c HN 0.961 nan 8.230 nan 0.000 0.493 23 A N 4.473 127.253 122.820 -0.067 0.000 2.395 23 A HA 0.663 4.982 4.320 -0.000 0.000 0.286 23 A C 0.640 178.163 177.584 -0.101 0.000 1.193 23 A CA 0.492 52.473 52.037 -0.093 0.000 0.852 23 A CB 0.109 19.077 19.000 -0.054 0.000 1.118 23 A HN 1.802 nan 8.150 nan 0.000 0.524 24 A N 3.221 125.936 122.820 -0.174 0.000 2.310 24 A HA 0.730 5.050 4.320 -0.000 0.000 0.299 24 A C 0.593 178.028 177.584 -0.248 0.000 1.147 24 A CA 0.201 52.099 52.037 -0.231 0.000 0.818 24 A CB 0.349 19.058 19.000 -0.485 0.000 1.096 24 A HN 1.709 nan 8.150 nan 0.000 0.495 25 S N 0.216 115.823 115.700 -0.154 0.000 2.661 25 S HA 0.767 5.236 4.470 -0.000 0.000 0.285 25 S C 0.708 175.297 174.600 -0.019 0.000 1.138 25 S CA -0.024 58.109 58.200 -0.112 0.000 0.855 25 S CB 1.194 64.359 63.200 -0.057 0.000 1.136 25 S HN 2.532 nan 8.310 nan 0.000 0.484 26 G N -0.023 108.771 108.800 -0.009 0.000 2.220 26 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.269 26 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.269 26 G C -0.080 174.906 174.900 0.143 0.000 0.977 26 G CA 1.041 46.167 45.100 0.043 0.000 0.634 26 G HN 1.958 nan 8.290 nan 0.000 0.539 27 F N -2.418 117.457 119.950 -0.126 0.000 2.877 27 F HA 0.815 5.342 4.527 -0.000 0.000 0.319 27 F C -0.886 174.862 175.800 -0.086 0.000 1.174 27 F CA -1.814 56.119 58.000 -0.111 0.000 0.903 27 F CB 0.697 39.607 39.000 -0.150 0.000 1.357 27 F HN 0.032 nan 8.300 nan 0.000 0.472 28 R N 2.171 122.543 120.500 -0.213 0.000 2.494 28 R HA 0.476 4.816 4.340 -0.000 0.000 0.305 28 R C 0.546 176.711 176.300 -0.224 0.000 0.959 28 R CA -0.343 55.583 56.100 -0.290 0.000 0.864 28 R CB 2.163 32.407 30.300 -0.093 0.000 1.159 28 R HN 0.970 nan 8.270 nan 0.000 0.446 29 I N -0.715 119.671 120.570 -0.307 0.000 2.876 29 I HA -0.081 4.089 4.170 -0.000 0.000 0.264 29 I C 1.829 177.953 176.117 0.011 0.000 1.204 29 I CA 0.807 62.028 61.300 -0.132 0.000 1.485 29 I CB -0.003 37.881 38.000 -0.193 0.000 1.103 29 I HN 0.435 nan 8.210 nan 0.000 0.446 30 S N 0.974 116.670 115.700 -0.006 0.000 2.382 30 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 30 S C 1.524 176.154 174.600 0.050 0.000 1.027 30 S CA 1.453 59.667 58.200 0.024 0.000 0.991 30 S CB -0.644 62.563 63.200 0.011 0.000 0.823 30 S HN 0.557 nan 8.310 nan 0.000 0.469 31 D N 1.482 121.920 120.400 0.064 0.000 2.154 31 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 31 D C 0.438 176.794 176.300 0.093 0.000 0.977 31 D CA 0.745 54.788 54.000 0.073 0.000 0.869 31 D CB -0.275 40.568 40.800 0.073 0.000 1.022 31 D HN 0.417 nan 8.370 nan 0.000 0.461 32 E N 2.325 122.611 120.200 0.143 0.000 2.437 32 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 32 E C -0.188 176.487 176.600 0.125 0.000 1.030 32 E CA 0.182 56.662 56.400 0.133 0.000 0.934 32 E CB 0.364 30.180 29.700 0.193 0.000 0.943 32 E HN 0.137 nan 8.360 nan 0.000 0.444 33 D N 2.017 122.466 120.400 0.082 0.000 2.389 33 D HA 0.191 4.831 4.640 -0.000 0.000 0.247 33 D C 0.519 176.868 176.300 0.083 0.000 1.128 33 D CA 0.464 54.523 54.000 0.098 0.000 0.884 33 D CB 0.654 41.488 40.800 0.056 0.000 1.194 33 D HN 0.225 nan 8.370 nan 0.000 0.441 34 M N 0.429 120.094 119.600 0.108 0.000 2.744 34 M HA 0.695 5.174 4.480 -0.000 0.000 0.283 34 M C 0.163 176.542 176.300 0.131 0.000 1.275 34 M CA -0.845 54.507 55.300 0.085 0.000 0.796 34 M CB 2.835 35.474 32.600 0.066 0.000 1.739 34 M HN 0.485 nan 8.290 nan 0.000 0.454 35 G N -0.171 108.701 108.800 0.121 0.000 2.430 35 G HA2 0.577 4.537 3.960 -0.000 0.000 0.300 35 G HA3 0.577 4.537 3.960 -0.000 0.000 0.300 35 G C -2.950 172.023 174.900 0.122 0.000 1.330 35 G CA -0.735 44.550 45.100 0.310 0.000 0.813 35 G HN 0.667 nan 8.290 nan 0.000 0.487 36 W N -0.234 121.368 121.300 0.502 0.000 2.839 36 W HA 0.650 5.311 4.660 0.000 0.000 0.334 36 W C -0.340 176.355 176.519 0.294 0.000 1.064 36 W CA -0.697 56.880 57.345 0.385 0.000 1.236 36 W CB 2.515 32.205 29.460 0.383 0.000 1.405 36 W HN 0.338 nan 8.180 nan 0.000 0.478 37 V N 3.768 123.872 119.914 0.317 0.000 2.919 37 V HA 0.720 4.839 4.120 -0.000 0.000 0.316 37 V C -0.156 175.997 176.094 0.098 0.000 1.077 37 V CA -1.179 61.115 62.300 -0.010 0.000 0.977 37 V CB 2.042 33.631 31.823 -0.389 0.000 1.039 37 V HN 0.602 nan 8.190 nan 0.000 0.441 38 R N 2.472 122.929 120.500 -0.072 0.000 2.774 38 R HA 0.728 5.068 4.340 -0.000 0.000 0.272 38 R C -1.425 174.791 176.300 -0.140 0.000 1.000 38 R CA -0.912 55.044 56.100 -0.239 0.000 0.906 38 R CB 2.091 31.957 30.300 -0.724 0.000 1.227 38 R HN 0.622 nan 8.270 nan 0.000 0.468 39 Q N 2.116 121.847 119.800 -0.115 0.000 2.337 39 Q HA 0.489 4.829 4.340 -0.000 0.000 0.260 39 Q C -1.324 174.642 176.000 -0.057 0.000 0.982 39 Q CA -0.551 55.219 55.803 -0.055 0.000 0.734 39 Q CB 2.083 30.831 28.738 0.018 0.000 1.272 39 Q HN 0.830 nan 8.270 nan 0.000 0.461 40 A N 4.705 127.495 122.820 -0.050 0.000 2.386 40 A HA 0.492 4.812 4.320 -0.000 0.000 0.248 40 A C -2.261 175.319 177.584 -0.006 0.000 1.082 40 A CA -1.108 50.917 52.037 -0.019 0.000 0.789 40 A CB -0.203 18.793 19.000 -0.007 0.000 1.025 40 A HN 0.613 nan 8.150 nan 0.000 0.490 41 P HA 0.119 nan 4.420 nan 0.000 0.257 41 P C 1.100 178.401 177.300 0.001 0.000 1.162 41 P CA 2.181 65.284 63.100 0.006 0.000 0.762 41 P CB 0.232 31.939 31.700 0.012 0.000 0.753 42 G N 1.825 110.624 108.800 -0.002 0.000 2.284 42 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.261 42 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.261 42 G C 0.458 175.352 174.900 -0.010 0.000 0.997 42 G CA 0.439 45.536 45.100 -0.005 0.000 0.621 42 G HN 0.474 nan 8.290 nan 0.000 0.534 43 K N 0.661 121.054 120.400 -0.012 0.000 2.419 43 K HA 0.733 5.053 4.320 -0.000 0.000 0.246 43 K C 1.028 177.612 176.600 -0.027 0.000 1.037 43 K CA -0.070 56.207 56.287 -0.016 0.000 0.982 43 K CB -0.046 32.447 32.500 -0.012 0.000 1.283 43 K HN 0.425 nan 8.250 nan 0.000 0.500 44 G N -0.116 108.665 108.800 -0.031 0.000 2.531 44 G HA2 0.440 4.400 3.960 -0.000 0.000 0.313 44 G HA3 0.440 4.400 3.960 -0.000 0.000 0.313 44 G C -0.754 174.107 174.900 -0.065 0.000 1.238 44 G CA -0.501 44.570 45.100 -0.048 0.000 0.994 44 G HN 0.156 nan 8.290 nan 0.000 0.493 45 L N 0.109 121.271 121.223 -0.101 0.000 2.473 45 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 45 L C 0.490 177.302 176.870 -0.096 0.000 1.215 45 L CA 0.160 54.912 54.840 -0.146 0.000 0.823 45 L CB 0.972 42.880 42.059 -0.251 0.000 1.099 45 L HN 0.757 nan 8.230 nan 0.000 0.483 46 E N 1.352 121.483 120.200 -0.114 0.000 2.406 46 E HA 0.134 4.484 4.350 -0.000 0.000 0.297 46 E C -1.756 174.851 176.600 0.011 0.000 0.917 46 E CA -0.626 55.768 56.400 -0.009 0.000 0.795 46 E CB 0.589 30.302 29.700 0.022 0.000 1.285 46 E HN 0.408 nan 8.360 nan 0.000 0.400 47 W N 3.991 125.366 121.300 0.124 0.000 2.264 47 W HA 0.110 4.770 4.660 -0.000 0.000 0.331 47 W C 0.967 177.603 176.519 0.194 0.000 1.364 47 W CA -0.217 57.236 57.345 0.181 0.000 1.253 47 W CB 1.036 30.595 29.460 0.164 0.000 1.215 47 W HN 0.431 nan 8.180 nan 0.000 0.561 48 V N 2.443 122.658 119.914 0.501 0.000 2.581 48 V HA 0.062 4.182 4.120 -0.000 0.000 0.240 48 V C 0.567 176.955 176.094 0.491 0.000 1.054 48 V CA 1.334 63.906 62.300 0.454 0.000 1.076 48 V CB 0.143 32.280 31.823 0.523 0.000 0.748 48 V HN 0.592 nan 8.190 nan 0.000 0.474 49 S N -0.856 115.171 115.700 0.545 0.000 2.587 49 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 49 S C -0.797 174.028 174.600 0.375 0.000 1.154 49 S CA -0.162 58.234 58.200 0.326 0.000 0.824 49 S CB 2.179 65.477 63.200 0.162 0.000 1.118 49 S HN 0.561 nan 8.310 nan 0.000 0.462 50 S N 0.144 115.936 115.700 0.154 0.000 2.607 50 S HA 0.810 5.280 4.470 -0.000 0.000 0.273 50 S C -1.336 173.290 174.600 0.043 0.000 1.148 50 S CA -0.915 57.386 58.200 0.169 0.000 0.833 50 S CB 1.538 64.817 63.200 0.132 0.000 1.130 50 S HN 1.372 nan 8.310 nan 0.000 0.470 51 I N 2.494 123.110 120.570 0.077 0.000 2.468 51 I HA 0.710 4.880 4.170 -0.000 0.000 0.284 51 I C -1.912 174.253 176.117 0.080 0.000 1.038 51 I CA -0.636 60.662 61.300 -0.004 0.000 1.083 51 I CB 1.014 39.045 38.000 0.051 0.000 1.223 51 I HN 0.904 nan 8.210 nan 0.000 0.443 52 Y N 5.131 125.489 120.300 0.096 0.000 2.705 52 Y HA 0.965 5.515 4.550 -0.000 0.000 0.332 52 Y C -0.129 175.813 175.900 0.069 0.000 1.221 52 Y CA -0.756 57.374 58.100 0.050 0.000 1.059 52 Y CB 0.517 38.964 38.460 -0.021 0.000 1.298 52 Y HN 0.931 nan 8.280 nan 0.000 0.459 53 G N 0.504 109.507 108.800 0.339 0.000 2.631 53 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.504 53 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.504 53 G C -2.074 172.898 174.900 0.119 0.000 1.306 53 G CA -0.469 44.763 45.100 0.220 0.000 0.897 53 G HN 0.781 nan 8.290 nan 0.000 0.520 54 P HA -0.046 nan 4.420 nan 0.000 0.215 54 P C 1.825 179.155 177.300 0.050 0.000 1.157 54 P CA 2.459 65.594 63.100 0.059 0.000 0.863 54 P CB -0.274 31.455 31.700 0.048 0.000 0.787 55 S N -1.780 113.948 115.700 0.046 0.000 2.631 55 S HA 0.347 4.817 4.470 -0.000 0.000 0.217 55 S C 1.381 175.991 174.600 0.016 0.000 0.958 55 S CA 0.228 58.444 58.200 0.028 0.000 0.920 55 S CB -1.157 62.056 63.200 0.020 0.000 0.776 55 S HN 0.385 nan 8.310 nan 0.000 0.517 56 G N 1.240 110.054 108.800 0.023 0.000 2.295 56 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.287 56 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.287 56 G C -0.065 174.806 174.900 -0.047 0.000 1.055 56 G CA 0.154 45.258 45.100 0.007 0.000 0.922 56 G HN 0.601 nan 8.290 nan 0.000 0.503 57 S N 0.529 116.175 115.700 -0.090 0.000 2.531 57 S HA 0.558 5.028 4.470 -0.000 0.000 0.279 57 S C 0.875 175.250 174.600 -0.376 0.000 1.305 57 S CA 0.418 58.485 58.200 -0.221 0.000 1.058 57 S CB 1.110 64.196 63.200 -0.189 0.000 0.899 57 S HN 1.096 nan 8.310 nan 0.000 0.493 58 T N 1.271 115.557 114.554 -0.448 0.000 2.902 58 T HA 0.706 5.056 4.350 -0.000 0.000 0.283 58 T C -1.008 173.221 174.700 -0.786 0.000 1.009 58 T CA -0.593 61.240 62.100 -0.445 0.000 1.051 58 T CB 0.513 69.267 68.868 -0.189 0.000 0.999 58 T HN 0.465 nan 8.240 nan 0.000 0.474 59 Y N -0.161 119.843 120.300 -0.493 0.000 2.524 59 Y HA 0.619 5.169 4.550 -0.000 0.000 0.347 59 Y C -1.054 174.534 175.900 -0.520 0.000 1.005 59 Y CA -1.242 56.663 58.100 -0.326 0.000 1.025 59 Y CB 2.218 40.563 38.460 -0.192 0.000 1.275 59 Y HN 0.716 nan 8.280 nan 0.000 0.460 60 Y N 0.248 120.687 120.300 0.231 0.000 2.492 60 Y HA 0.673 5.223 4.550 0.000 0.000 0.346 60 Y C 0.016 176.014 175.900 0.163 0.000 0.997 60 Y CA -1.534 56.680 58.100 0.189 0.000 1.025 60 Y CB 1.798 40.331 38.460 0.122 0.000 1.263 60 Y HN 0.744 nan 8.280 nan 0.000 0.454 61 A N 1.374 124.378 122.820 0.307 0.000 2.483 61 A HA 0.061 4.381 4.320 -0.000 0.000 0.238 61 A C 0.727 178.396 177.584 0.142 0.000 1.070 61 A CA 0.022 52.180 52.037 0.201 0.000 0.770 61 A CB 0.126 19.230 19.000 0.172 0.000 1.008 61 A HN 0.925 nan 8.150 nan 0.000 0.497 62 D N 0.883 121.344 120.400 0.101 0.000 2.158 62 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 62 D C 2.313 178.621 176.300 0.013 0.000 0.995 62 D CA 2.273 56.309 54.000 0.061 0.000 0.846 62 D CB -0.105 40.725 40.800 0.051 0.000 0.941 62 D HN 0.670 nan 8.370 nan 0.000 0.456 63 S N -0.459 115.238 115.700 -0.006 0.000 2.481 63 S HA -0.078 4.391 4.470 -0.000 0.000 0.231 63 S C 1.833 176.343 174.600 -0.150 0.000 0.996 63 S CA 0.882 59.048 58.200 -0.056 0.000 0.942 63 S CB -0.139 63.034 63.200 -0.045 0.000 0.768 63 S HN 0.234 nan 8.310 nan 0.000 0.520 64 V N -3.171 116.628 119.914 -0.191 0.000 3.528 64 V HA 0.550 4.670 4.120 -0.000 0.000 0.294 64 V C 0.569 176.514 176.094 -0.248 0.000 1.404 64 V CA -0.050 61.993 62.300 -0.429 0.000 1.065 64 V CB -1.163 30.187 31.823 -0.788 0.000 0.904 64 V HN 0.519 nan 8.190 nan 0.000 0.435 65 K N 0.843 121.173 120.400 -0.117 0.000 2.412 65 K HA 0.529 4.849 4.320 -0.000 0.000 0.281 65 K C 1.452 177.954 176.600 -0.163 0.000 1.027 65 K CA 0.501 56.699 56.287 -0.148 0.000 0.989 65 K CB -0.379 32.100 32.500 -0.034 0.000 0.935 65 K HN 1.842 nan 8.250 nan 0.000 0.475 66 G N 1.233 109.899 108.800 -0.223 0.000 2.225 66 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 66 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 66 G C 1.326 176.175 174.900 -0.085 0.000 0.988 66 G CA 0.802 45.819 45.100 -0.138 0.000 0.625 66 G HN 0.697 nan 8.290 nan 0.000 0.527 67 R N -1.391 119.073 120.500 -0.059 0.000 2.191 67 R HA 0.384 4.724 4.340 -0.000 0.000 0.196 67 R C 0.232 176.715 176.300 0.306 0.000 0.991 67 R CA 0.238 56.393 56.100 0.093 0.000 1.075 67 R CB 0.298 30.648 30.300 0.083 0.000 1.040 67 R HN 0.244 nan 8.270 nan 0.000 0.526 68 F N 0.882 120.769 119.950 -0.105 0.000 2.425 68 F HA 0.395 4.922 4.527 -0.000 0.000 0.331 68 F C 0.109 175.877 175.800 -0.052 0.000 1.085 68 F CA -0.937 57.046 58.000 -0.028 0.000 1.028 68 F CB 1.965 41.031 39.000 0.110 0.000 1.177 68 F HN -0.281 nan 8.300 nan 0.000 0.487 69 T N 4.305 118.986 114.554 0.212 0.000 2.949 69 T HA 0.432 4.782 4.350 -0.000 0.000 0.300 69 T C -0.538 174.335 174.700 0.289 0.000 0.988 69 T CA -0.378 61.870 62.100 0.247 0.000 0.993 69 T CB 1.313 70.239 68.868 0.097 0.000 0.984 69 T HN 0.483 nan 8.240 nan 0.000 0.442 70 I N 3.797 124.622 120.570 0.425 0.000 2.396 70 I HA 0.657 4.827 4.170 -0.000 0.000 0.292 70 I C -0.031 176.251 176.117 0.274 0.000 0.999 70 I CA 0.175 61.680 61.300 0.342 0.000 1.310 70 I CB 0.650 38.857 38.000 0.345 0.000 1.404 70 I HN 0.813 nan 8.210 nan 0.000 0.496 71 S N 6.702 122.578 115.700 0.294 0.000 2.596 71 S HA 0.655 5.125 4.470 -0.000 0.000 0.270 71 S C -1.052 173.715 174.600 0.278 0.000 1.155 71 S CA -1.145 57.202 58.200 0.245 0.000 0.827 71 S CB 1.865 65.188 63.200 0.204 0.000 1.130 71 S HN 0.690 nan 8.310 nan 0.000 0.467 72 R N 0.309 120.934 120.500 0.208 0.000 2.670 72 R HA 0.589 4.929 4.340 -0.000 0.000 0.289 72 R C -1.713 174.698 176.300 0.185 0.000 0.965 72 R CA -0.750 55.451 56.100 0.168 0.000 0.899 72 R CB 1.465 31.821 30.300 0.094 0.000 1.173 72 R HN 0.702 nan 8.270 nan 0.000 0.456 73 D N 1.833 122.349 120.400 0.193 0.000 2.464 73 D HA 0.139 4.779 4.640 -0.000 0.000 0.243 73 D C 0.069 176.411 176.300 0.070 0.000 1.104 73 D CA -0.364 53.740 54.000 0.173 0.000 0.883 73 D CB 0.706 41.701 40.800 0.324 0.000 1.050 73 D HN 0.384 nan 8.370 nan 0.000 0.524 74 N N 1.163 119.888 118.700 0.041 0.000 2.289 74 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 74 N C 1.736 177.241 175.510 -0.008 0.000 1.016 74 N CA 0.928 53.980 53.050 0.003 0.000 0.872 74 N CB -0.001 38.490 38.487 0.006 0.000 0.973 74 N HN 0.444 nan 8.380 nan 0.000 0.433 75 S N 0.941 116.649 115.700 0.012 0.000 2.368 75 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 75 S C 1.537 176.137 174.600 -0.000 0.000 1.029 75 S CA 0.753 58.956 58.200 0.006 0.000 0.988 75 S CB -0.112 63.098 63.200 0.017 0.000 0.838 75 S HN 0.254 nan 8.310 nan 0.000 0.462 76 K N 0.943 121.352 120.400 0.014 0.000 2.393 76 K HA 0.191 4.510 4.320 -0.000 0.000 0.193 76 K C 0.052 176.623 176.600 -0.049 0.000 1.026 76 K CA 0.187 56.475 56.287 0.003 0.000 1.064 76 K CB -0.286 32.246 32.500 0.053 0.000 0.833 76 K HN 0.351 nan 8.250 nan 0.000 0.521 77 N N 1.691 120.347 118.700 -0.073 0.000 2.714 77 N HA -0.129 4.611 4.740 -0.000 0.000 0.253 77 N C -1.644 173.759 175.510 -0.178 0.000 1.024 77 N CA 0.885 53.848 53.050 -0.145 0.000 0.726 77 N CB -0.966 37.413 38.487 -0.180 0.000 0.908 77 N HN 0.052 nan 8.380 nan 0.000 0.542 78 T N 0.723 115.175 114.554 -0.170 0.000 2.921 78 T HA 0.500 4.849 4.350 -0.000 0.000 0.297 78 T C -0.520 173.962 174.700 -0.362 0.000 1.013 78 T CA -0.599 61.323 62.100 -0.297 0.000 0.990 78 T CB 1.680 70.317 68.868 -0.385 0.000 1.023 78 T HN 0.255 nan 8.240 nan 0.000 0.447 79 L N 3.825 124.879 121.223 -0.282 0.000 2.334 79 L HA 0.670 5.010 4.340 -0.000 0.000 0.277 79 L C -1.519 175.321 176.870 -0.051 0.000 1.075 79 L CA -0.180 54.611 54.840 -0.082 0.000 0.804 79 L CB 0.409 42.472 42.059 0.006 0.000 1.174 79 L HN 0.595 nan 8.230 nan 0.000 0.438 80 Y N 4.237 124.758 120.300 0.368 0.000 2.562 80 Y HA 0.666 5.216 4.550 -0.000 0.000 0.343 80 Y C -0.790 175.217 175.900 0.178 0.000 1.025 80 Y CA -0.838 57.420 58.100 0.263 0.000 1.082 80 Y CB 1.843 40.361 38.460 0.097 0.000 1.264 80 Y HN 0.448 nan 8.280 nan 0.000 0.478 81 L N 2.637 123.809 121.223 -0.084 0.000 2.485 81 L HA 0.431 4.771 4.340 -0.000 0.000 0.260 81 L C -1.068 175.572 176.870 -0.382 0.000 0.998 81 L CA -0.667 53.925 54.840 -0.413 0.000 0.883 81 L CB 1.097 42.428 42.059 -1.213 0.000 1.196 81 L HN 0.613 nan 8.230 nan 0.000 0.443 82 Q N 4.669 124.348 119.800 -0.201 0.000 2.307 82 Q HA 0.394 4.734 4.340 -0.000 0.000 0.261 82 Q C -1.127 174.668 176.000 -0.341 0.000 1.051 82 Q CA 0.743 56.412 55.803 -0.224 0.000 0.911 82 Q CB 0.636 29.304 28.738 -0.116 0.000 1.227 82 Q HN 0.640 nan 8.270 nan 0.000 0.418 83 M N 4.542 123.850 119.600 -0.487 0.000 2.047 83 M HA 0.393 4.873 4.480 -0.000 0.000 0.342 83 M C -0.726 175.443 176.300 -0.217 0.000 1.058 83 M CA -0.604 54.291 55.300 -0.675 0.000 0.991 83 M CB 0.944 32.914 32.600 -1.050 0.000 1.474 83 M HN 0.480 nan 8.290 nan 0.000 0.419 84 N N 0.568 119.265 118.700 -0.005 0.000 2.477 84 N HA 0.392 5.131 4.740 -0.000 0.000 0.284 84 N C -0.045 175.531 175.510 0.110 0.000 1.182 84 N CA -0.369 52.702 53.050 0.035 0.000 0.949 84 N CB 1.531 40.032 38.487 0.022 0.000 1.204 84 N HN 0.605 nan 8.380 nan 0.000 0.526 85 S N -0.444 115.291 115.700 0.058 0.000 3.631 85 S HA -0.183 4.287 4.470 -0.000 0.000 0.366 85 S C 0.147 174.799 174.600 0.086 0.000 0.993 85 S CA 0.144 58.378 58.200 0.057 0.000 1.167 85 S CB -1.650 61.577 63.200 0.045 0.000 0.909 85 S HN 0.382 nan 8.310 nan 0.000 0.478 86 L N 1.371 122.646 121.223 0.087 0.000 2.485 86 L HA 0.244 4.583 4.340 -0.000 0.000 0.275 86 L C 1.179 178.097 176.870 0.079 0.000 1.207 86 L CA 0.421 55.329 54.840 0.114 0.000 0.855 86 L CB 0.302 42.403 42.059 0.069 0.000 1.114 86 L HN 0.440 nan 8.230 nan 0.000 0.485 87 R N 2.502 123.056 120.500 0.090 0.000 2.950 87 R HA 0.675 5.015 4.340 -0.000 0.000 0.253 87 R C 0.538 176.878 176.300 0.067 0.000 1.168 87 R CA -0.482 55.654 56.100 0.060 0.000 1.014 87 R CB 0.720 31.045 30.300 0.042 0.000 1.228 87 R HN 0.497 nan 8.270 nan 0.000 0.487 88 A N 0.472 123.321 122.820 0.049 0.000 1.972 88 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 88 A C 2.243 179.861 177.584 0.057 0.000 1.169 88 A CA 2.055 54.120 52.037 0.048 0.000 0.635 88 A CB -1.164 17.856 19.000 0.032 0.000 0.810 88 A HN 0.891 nan 8.150 nan 0.000 0.446 89 E N 0.224 120.456 120.200 0.052 0.000 2.333 89 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 89 E C 1.297 177.948 176.600 0.085 0.000 1.007 89 E CA 1.349 57.779 56.400 0.050 0.000 0.845 89 E CB -0.685 29.033 29.700 0.029 0.000 0.766 89 E HN 0.693 nan 8.360 nan 0.000 0.507 90 D N 0.039 120.521 120.400 0.137 0.000 2.349 90 D HA -0.001 4.639 4.640 -0.000 0.000 0.215 90 D C 0.197 176.663 176.300 0.277 0.000 1.016 90 D CA 0.463 54.619 54.000 0.261 0.000 0.870 90 D CB 0.016 41.026 40.800 0.351 0.000 0.917 90 D HN 0.261 nan 8.370 nan 0.000 0.524 91 T N 1.767 116.420 114.554 0.164 0.000 2.736 91 T HA 0.367 4.717 4.350 -0.000 0.000 0.275 91 T C 0.216 174.988 174.700 0.120 0.000 0.962 91 T CA 0.116 62.299 62.100 0.138 0.000 1.214 91 T CB 0.253 69.168 68.868 0.079 0.000 0.904 91 T HN 0.133 nan 8.240 nan 0.000 0.529 92 A N 3.308 126.231 122.820 0.173 0.000 2.566 92 A HA 0.627 4.947 4.320 -0.000 0.000 0.290 92 A C -0.965 176.673 177.584 0.090 0.000 1.071 92 A CA -0.813 51.246 52.037 0.037 0.000 0.658 92 A CB 1.043 19.924 19.000 -0.199 0.000 1.285 92 A HN 0.500 nan 8.150 nan 0.000 0.427 93 V N 1.508 121.401 119.914 -0.036 0.000 2.406 93 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 93 V C -1.060 174.898 176.094 -0.227 0.000 1.043 93 V CA 0.054 62.298 62.300 -0.094 0.000 0.915 93 V CB 0.183 31.898 31.823 -0.180 0.000 0.988 93 V HN 0.638 nan 8.190 nan 0.000 0.466 94 Y N 4.462 124.642 120.300 -0.201 0.000 2.330 94 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 94 Y C -0.319 175.544 175.900 -0.061 0.000 1.036 94 Y CA -0.693 57.403 58.100 -0.007 0.000 1.125 94 Y CB 1.230 39.751 38.460 0.101 0.000 1.194 94 Y HN 0.533 nan 8.280 nan 0.000 0.469 95 Y N 1.841 122.357 120.300 0.360 0.000 2.328 95 Y HA 0.351 4.901 4.550 -0.000 0.000 0.336 95 Y C 0.338 176.384 175.900 0.243 0.000 0.960 95 Y CA -0.968 57.291 58.100 0.266 0.000 1.134 95 Y CB 1.083 39.609 38.460 0.110 0.000 1.166 95 Y HN 0.671 nan 8.280 nan 0.000 0.464 96 c N 3.167 121.842 118.600 0.125 0.000 2.703 96 c HA 0.739 5.308 4.570 -0.000 0.000 0.411 96 c C 0.438 174.506 174.090 -0.037 0.000 1.290 96 c CA 0.035 56.113 56.329 -0.418 0.000 2.054 96 c CB -1.072 41.154 42.510 -0.473 0.000 2.732 96 c HN 0.922 nan 8.230 nan 0.000 0.650 97 A N 3.337 126.058 122.820 -0.164 0.000 2.587 97 A HA 0.882 5.201 4.320 -0.000 0.000 0.293 97 A C -0.543 176.985 177.584 -0.092 0.000 1.087 97 A CA 0.180 52.152 52.037 -0.107 0.000 0.692 97 A CB 1.560 20.540 19.000 -0.034 0.000 1.291 97 A HN 1.777 nan 8.150 nan 0.000 0.407 98 S N -0.669 114.948 115.700 -0.139 0.000 2.625 98 S HA 0.907 5.377 4.470 -0.000 0.000 0.271 98 S C -0.774 173.762 174.600 -0.108 0.000 1.161 98 S CA -0.167 57.988 58.200 -0.075 0.000 0.820 98 S CB 1.554 64.708 63.200 -0.076 0.000 1.137 98 S HN 2.442 nan 8.310 nan 0.000 0.470 99 A N 1.461 124.224 122.820 -0.096 0.000 2.446 99 A HA 0.678 4.997 4.320 -0.000 0.000 0.282 99 A C -1.286 176.243 177.584 -0.092 0.000 1.102 99 A CA -0.585 51.390 52.037 -0.103 0.000 0.737 99 A CB 0.735 19.656 19.000 -0.133 0.000 1.212 99 A HN 0.743 nan 8.150 nan 0.000 0.434 100 L N 2.315 123.511 121.223 -0.046 0.000 2.334 100 L HA 0.587 4.927 4.340 -0.000 0.000 0.276 100 L C 0.169 177.017 176.870 -0.036 0.000 1.014 100 L CA -0.196 54.605 54.840 -0.066 0.000 0.815 100 L CB 1.899 43.905 42.059 -0.090 0.000 1.268 100 L HN 0.972 nan 8.230 nan 0.000 0.428 101 E N 2.456 122.633 120.200 -0.039 0.000 3.374 101 E HA 0.273 4.623 4.350 -0.000 0.000 0.223 101 E C -2.219 174.368 176.600 -0.022 0.000 1.210 101 E CA -1.334 55.045 56.400 -0.035 0.000 0.987 101 E CB 1.011 30.684 29.700 -0.045 0.000 1.322 101 E HN 0.354 nan 8.360 nan 0.000 0.404 102 P HA -0.054 nan 4.420 nan 0.000 0.223 102 P C 0.358 177.653 177.300 -0.008 0.000 1.151 102 P CA 0.558 63.654 63.100 -0.007 0.000 0.787 102 P CB 0.418 32.118 31.700 0.001 0.000 0.788 103 L N -0.847 120.367 121.223 -0.014 0.000 2.594 103 L HA 0.296 4.636 4.340 -0.000 0.000 0.245 103 L C 0.726 177.583 176.870 -0.022 0.000 1.460 103 L CA -0.149 54.682 54.840 -0.015 0.000 0.865 103 L CB 0.610 42.661 42.059 -0.014 0.000 1.131 103 L HN -0.193 nan 8.230 nan 0.000 0.506 104 S N 0.076 115.763 115.700 -0.022 0.000 1.961 104 S HA -0.157 4.313 4.470 -0.000 0.000 0.239 104 S C 0.282 174.861 174.600 -0.036 0.000 1.051 104 S CA 1.752 59.936 58.200 -0.026 0.000 1.476 104 S CB -0.268 62.917 63.200 -0.024 0.000 1.861 104 S HN 0.648 nan 8.310 nan 0.000 0.559 105 E N 0.743 120.917 120.200 -0.042 0.000 2.356 105 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 105 E C -3.157 173.403 176.600 -0.067 0.000 0.904 105 E CA -1.910 54.457 56.400 -0.055 0.000 0.757 105 E CB 1.631 31.300 29.700 -0.053 0.000 1.232 105 E HN 0.156 nan 8.360 nan 0.000 0.442 106 P HA 0.173 nan 4.420 nan 0.000 0.271 106 P C -0.304 176.916 177.300 -0.133 0.000 1.233 106 P CA 0.019 63.056 63.100 -0.105 0.000 0.764 106 P CB 0.315 31.941 31.700 -0.123 0.000 0.825 107 L N 2.563 123.692 121.223 -0.156 0.000 2.375 107 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 107 L C 1.271 177.869 176.870 -0.454 0.000 1.107 107 L CA -0.331 54.332 54.840 -0.295 0.000 0.806 107 L CB 0.866 42.748 42.059 -0.295 0.000 1.146 107 L HN 0.384 nan 8.230 nan 0.000 0.447 108 G N 1.290 109.710 108.800 -0.634 0.000 2.432 108 G HA2 0.737 4.697 3.960 -0.000 0.000 0.331 108 G HA3 0.737 4.697 3.960 -0.000 0.000 0.331 108 G C -1.339 172.896 174.900 -1.108 0.000 1.170 108 G CA -0.294 44.394 45.100 -0.687 0.000 0.943 108 G HN 0.311 nan 8.290 nan 0.000 0.483 109 F N -0.804 118.771 119.950 -0.626 0.000 2.599 109 F HA 0.733 5.259 4.527 -0.000 0.000 0.311 109 F C -0.924 174.418 175.800 -0.764 0.000 1.076 109 F CA -0.775 56.918 58.000 -0.512 0.000 0.937 109 F CB 2.420 41.239 39.000 -0.302 0.000 1.282 109 F HN 0.466 nan 8.300 nan 0.000 0.460 110 W N 0.036 121.434 121.300 0.164 0.000 3.107 110 W HA 0.669 5.329 4.660 -0.000 0.000 0.331 110 W C 0.097 176.687 176.519 0.120 0.000 1.204 110 W CA -1.175 56.223 57.345 0.089 0.000 1.184 110 W CB 1.308 30.764 29.460 -0.007 0.000 1.421 110 W HN 0.717 nan 8.180 nan 0.000 0.544 111 G N 0.730 109.756 108.800 0.377 0.000 2.535 111 G HA2 0.228 4.188 3.960 -0.000 0.000 0.282 111 G HA3 0.228 4.188 3.960 -0.000 0.000 0.282 111 G C 0.712 175.815 174.900 0.340 0.000 1.350 111 G CA -0.295 44.972 45.100 0.279 0.000 1.039 111 G HN 0.564 nan 8.290 nan 0.000 0.509 112 Q N -0.567 119.373 119.800 0.234 0.000 2.311 112 Q HA 0.215 4.555 4.340 -0.000 0.000 0.203 112 Q C 0.865 176.980 176.000 0.192 0.000 0.954 112 Q CA 1.146 57.071 55.803 0.205 0.000 0.885 112 Q CB -0.275 28.536 28.738 0.122 0.000 0.963 112 Q HN 1.814 nan 8.270 nan 0.000 0.471 113 G N 0.401 109.232 108.800 0.052 0.000 2.895 113 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 113 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 113 G C -0.798 173.996 174.900 -0.178 0.000 1.108 113 G CA -0.193 44.643 45.100 -0.439 0.000 0.761 113 G HN 0.249 nan 8.290 nan 0.000 0.611 114 T N 2.303 116.774 114.554 -0.139 0.000 2.881 114 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 114 T C -0.092 174.615 174.700 0.011 0.000 1.000 114 T CA -0.582 61.506 62.100 -0.020 0.000 0.978 114 T CB 1.881 70.773 68.868 0.040 0.000 0.997 114 T HN 1.225 nan 8.240 nan 0.000 0.443 115 L N 4.565 125.792 121.223 0.007 0.000 2.319 115 L HA 0.612 4.952 4.340 -0.000 0.000 0.280 115 L C -0.882 176.009 176.870 0.035 0.000 1.099 115 L CA 0.032 54.894 54.840 0.037 0.000 0.828 115 L CB 0.462 42.531 42.059 0.017 0.000 1.150 115 L HN 0.473 nan 8.230 nan 0.000 0.442 116 V N 4.510 124.475 119.914 0.085 0.000 2.444 116 V HA 0.526 4.646 4.120 -0.000 0.000 0.294 116 V C -0.044 176.093 176.094 0.072 0.000 1.022 116 V CA -0.488 61.824 62.300 0.020 0.000 0.850 116 V CB 1.695 33.455 31.823 -0.105 0.000 0.992 116 V HN 0.871 nan 8.190 nan 0.000 0.426 117 T N 4.248 118.821 114.554 0.033 0.000 2.807 117 T HA 0.596 4.945 4.350 -0.000 0.000 0.279 117 T C -0.428 174.289 174.700 0.029 0.000 0.993 117 T CA -0.447 61.677 62.100 0.040 0.000 0.970 117 T CB 1.767 70.651 68.868 0.027 0.000 0.950 117 T HN 0.335 nan 8.240 nan 0.000 0.441 118 V N 3.865 123.804 119.914 0.042 0.000 2.357 118 V HA 0.785 4.905 4.120 -0.000 0.000 0.284 118 V C 0.012 176.123 176.094 0.028 0.000 1.018 118 V CA -0.512 61.809 62.300 0.034 0.000 0.841 118 V CB 0.697 32.552 31.823 0.052 0.000 0.991 118 V HN 1.149 nan 8.190 nan 0.000 0.437 119 S N 0.000 115.711 115.700 0.018 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.209 58.200 0.015 0.000 1.107 119 S CB 0.000 63.208 63.200 0.014 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517