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 1vc9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELGAGGVVF NAKREVLLLR DRMGFWVFPK GHPEPGESLE EAAVREVWEQ DATA SEQUENCE TGVRAEVLLP LYPTRYVNPK GVEREVHWFL MRGEGAPRLE EGMTGAGWFS DATA SEQUENCE PEEARALLAF PEDLGLLEVA LERLPL 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 E N 3.554 123.721 120.200 -0.054 0.000 2.176 2 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 2 E C -0.949 175.589 176.600 -0.103 0.000 0.893 2 E CA -0.674 55.703 56.400 -0.039 0.000 0.761 2 E CB 2.360 32.068 29.700 0.014 0.000 1.133 2 E HN 0.612 nan 8.360 nan 0.000 0.409 3 L N 1.953 123.128 121.223 -0.080 0.000 2.436 3 L HA 0.483 4.823 4.340 -0.000 0.000 0.265 3 L C 0.685 177.432 176.870 -0.205 0.000 1.168 3 L CA -0.011 54.769 54.840 -0.100 0.000 0.815 3 L CB 0.811 42.827 42.059 -0.072 0.000 1.109 3 L HN 0.606 nan 8.230 nan 0.000 0.462 4 G N 0.793 109.486 108.800 -0.177 0.000 2.660 4 G HA2 0.761 4.721 3.960 -0.000 0.000 0.294 4 G HA3 0.761 4.721 3.960 -0.000 0.000 0.294 4 G C -1.979 172.802 174.900 -0.198 0.000 1.369 4 G CA -0.313 44.635 45.100 -0.253 0.000 0.912 4 G HN 0.788 nan 8.290 nan 0.000 0.479 5 A N -0.593 122.102 122.820 -0.208 0.000 2.455 5 A HA 1.013 5.333 4.320 -0.000 0.000 0.300 5 A C -0.017 177.449 177.584 -0.197 0.000 1.040 5 A CA 0.049 52.002 52.037 -0.139 0.000 0.697 5 A CB 1.897 20.896 19.000 -0.000 0.000 1.265 5 A HN 2.173 nan 8.150 nan 0.000 0.407 6 G N -0.554 108.114 108.800 -0.220 0.000 2.600 6 G HA2 0.764 4.724 3.960 -0.000 0.000 0.293 6 G HA3 0.764 4.724 3.960 -0.000 0.000 0.293 6 G C -0.531 174.562 174.900 0.322 0.000 1.408 6 G CA 0.091 45.165 45.100 -0.043 0.000 0.782 6 G HN 1.591 nan 8.290 nan 0.000 0.482 7 G N -1.481 107.590 108.800 0.453 0.000 2.620 7 G HA2 0.584 4.544 3.960 -0.000 0.000 0.301 7 G HA3 0.584 4.544 3.960 -0.000 0.000 0.301 7 G C -1.280 173.755 174.900 0.225 0.000 1.347 7 G CA -0.494 44.849 45.100 0.406 0.000 0.971 7 G HN 0.995 nan 8.290 nan 0.000 0.488 8 V N 2.104 122.014 119.914 -0.007 0.000 2.304 8 V HA 0.247 4.367 4.120 -0.000 0.000 0.262 8 V C 0.122 176.162 176.094 -0.089 0.000 1.061 8 V CA -0.501 61.560 62.300 -0.398 0.000 0.872 8 V CB 0.695 32.165 31.823 -0.588 0.000 1.077 8 V HN 0.491 nan 8.190 nan 0.000 0.480 9 V N 5.795 125.665 119.914 -0.074 0.000 2.432 9 V HA 0.493 4.613 4.120 -0.000 0.000 0.275 9 V C -0.287 175.850 176.094 0.072 0.000 1.043 9 V CA -0.321 62.038 62.300 0.099 0.000 0.925 9 V CB 1.039 32.957 31.823 0.160 0.000 0.985 9 V HN 0.571 nan 8.190 nan 0.000 0.466 10 F N 3.625 123.775 119.950 0.333 0.000 2.508 10 F HA 0.564 5.091 4.527 -0.000 0.000 0.325 10 F C 0.406 176.334 175.800 0.214 0.000 1.090 10 F CA -0.729 57.466 58.000 0.325 0.000 0.945 10 F CB 1.902 41.001 39.000 0.164 0.000 1.156 10 F HN 0.648 nan 8.300 nan 0.000 0.463 11 N N 1.113 119.928 118.700 0.191 0.000 2.502 11 N HA 0.476 5.216 4.740 -0.000 0.000 0.280 11 N C 0.600 176.075 175.510 -0.057 0.000 1.223 11 N CA -0.336 52.597 53.050 -0.195 0.000 0.966 11 N CB 0.500 38.469 38.487 -0.863 0.000 1.203 11 N HN 0.596 nan 8.380 nan 0.000 0.565 12 A N -0.044 122.710 122.820 -0.110 0.000 2.042 12 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 12 A C 1.304 178.863 177.584 -0.041 0.000 1.167 12 A CA 1.488 53.489 52.037 -0.060 0.000 0.649 12 A CB -0.726 18.228 19.000 -0.076 0.000 0.809 12 A HN 0.731 nan 8.150 nan 0.000 0.457 13 K N -1.222 119.143 120.400 -0.059 0.000 2.469 13 K HA 0.225 4.545 4.320 -0.000 0.000 0.201 13 K C -0.067 176.564 176.600 0.052 0.000 1.028 13 K CA -0.158 56.117 56.287 -0.020 0.000 1.170 13 K CB 0.149 32.620 32.500 -0.049 0.000 0.874 13 K HN 0.414 nan 8.250 nan 0.000 0.507 14 R N 1.171 121.733 120.500 0.104 0.000 3.641 14 R HA -0.182 4.158 4.340 -0.000 0.000 0.286 14 R C -1.085 175.456 176.300 0.401 0.000 1.153 14 R CA 0.799 57.028 56.100 0.215 0.000 0.775 14 R CB -1.842 28.506 30.300 0.081 0.000 1.215 14 R HN 0.431 nan 8.270 nan 0.000 0.474 15 E N 0.159 120.575 120.200 0.361 0.000 2.204 15 E HA 0.427 4.777 4.350 -0.000 0.000 0.276 15 E C -0.483 176.377 176.600 0.435 0.000 0.974 15 E CA -0.667 55.951 56.400 0.363 0.000 0.815 15 E CB 2.549 32.396 29.700 0.244 0.000 1.119 15 E HN -0.033 nan 8.360 nan 0.000 0.393 16 V N 3.832 123.876 119.914 0.217 0.000 2.532 16 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 16 V C -0.775 175.359 176.094 0.068 0.000 1.041 16 V CA -0.780 61.425 62.300 -0.157 0.000 0.926 16 V CB 1.422 32.953 31.823 -0.487 0.000 0.992 16 V HN 0.509 nan 8.190 nan 0.000 0.457 17 L N 7.714 128.827 121.223 -0.183 0.000 2.315 17 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 17 L C -0.632 176.222 176.870 -0.025 0.000 1.089 17 L CA 0.741 55.313 54.840 -0.447 0.000 0.833 17 L CB 0.096 41.679 42.059 -0.793 0.000 1.170 17 L HN 0.584 nan 8.230 nan 0.000 0.442 18 L N 5.824 127.126 121.223 0.131 0.000 2.323 18 L HA 0.645 4.985 4.340 -0.000 0.000 0.265 18 L C -0.798 176.271 176.870 0.331 0.000 1.012 18 L CA -0.869 54.117 54.840 0.243 0.000 0.820 18 L CB 1.954 44.154 42.059 0.234 0.000 1.334 18 L HN 0.502 nan 8.230 nan 0.000 0.427 19 L N 1.094 122.452 121.223 0.225 0.000 2.393 19 L HA 0.603 4.943 4.340 -0.000 0.000 0.260 19 L C -0.636 176.057 176.870 -0.294 0.000 1.002 19 L CA -0.699 54.157 54.840 0.026 0.000 0.818 19 L CB 2.632 44.681 42.059 -0.018 0.000 1.369 19 L HN 0.531 nan 8.230 nan 0.000 0.412 20 R N 1.329 121.391 120.500 -0.731 0.000 2.265 20 R HA 0.269 4.609 4.340 -0.000 0.000 0.328 20 R C -0.960 175.062 176.300 -0.464 0.000 0.969 20 R CA -0.618 54.877 56.100 -1.009 0.000 0.832 20 R CB 1.095 30.446 30.300 -1.582 0.000 1.139 20 R HN 0.729 nan 8.270 nan 0.000 0.457 21 D N 2.221 122.459 120.400 -0.270 0.000 2.414 21 D HA -0.005 4.635 4.640 -0.000 0.000 0.259 21 D C 1.002 177.220 176.300 -0.137 0.000 1.269 21 D CA -0.554 53.373 54.000 -0.122 0.000 1.028 21 D CB 0.607 41.416 40.800 0.015 0.000 1.093 21 D HN 0.182 nan 8.370 nan 0.000 0.545 22 R N -0.247 120.212 120.500 -0.069 0.000 2.096 22 R HA -0.085 4.255 4.340 -0.000 0.000 0.240 22 R C 1.839 178.079 176.300 -0.100 0.000 1.139 22 R CA 1.494 57.550 56.100 -0.073 0.000 0.952 22 R CB -0.717 29.566 30.300 -0.028 0.000 0.854 22 R HN 0.661 nan 8.270 nan 0.000 0.436 23 M N -0.649 118.916 119.600 -0.059 0.000 2.722 23 M HA 0.036 4.516 4.480 -0.000 0.000 0.238 23 M C 0.941 176.964 176.300 -0.461 0.000 1.098 23 M CA 1.029 56.247 55.300 -0.138 0.000 1.062 23 M CB 0.133 32.796 32.600 0.106 0.000 1.573 23 M HN 0.446 nan 8.290 nan 0.000 0.531 24 G N 0.494 109.058 108.800 -0.393 0.000 2.143 24 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 24 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 24 G C -0.228 174.311 174.900 -0.602 0.000 0.981 24 G CA -0.425 44.373 45.100 -0.503 0.000 0.665 24 G HN 0.389 nan 8.290 nan 0.000 0.528 25 F N -0.380 119.434 119.950 -0.225 0.000 2.404 25 F HA 0.663 5.190 4.527 -0.000 0.000 0.339 25 F C 0.546 176.164 175.800 -0.305 0.000 1.105 25 F CA -1.371 56.501 58.000 -0.214 0.000 1.087 25 F CB 0.726 39.686 39.000 -0.067 0.000 1.143 25 F HN 0.078 nan 8.300 nan 0.000 0.491 26 W N 4.302 125.580 121.300 -0.037 0.000 2.345 26 W HA 0.556 5.216 4.660 -0.000 0.000 0.308 26 W C -0.327 176.064 176.519 -0.212 0.000 1.273 26 W CA -0.385 56.867 57.345 -0.155 0.000 1.243 26 W CB 0.868 30.163 29.460 -0.275 0.000 1.260 26 W HN 0.388 nan 8.180 nan 0.000 0.509 27 V N 0.366 120.261 119.914 -0.032 0.000 3.103 27 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 27 V C -0.932 175.031 176.094 -0.219 0.000 1.322 27 V CA -1.775 60.410 62.300 -0.192 0.000 1.063 27 V CB 1.452 33.282 31.823 0.013 0.000 1.090 27 V HN 0.175 nan 8.190 nan 0.000 0.462 28 F N 1.443 121.436 119.950 0.071 0.000 2.377 28 F HA 0.746 5.273 4.527 0.000 0.000 0.328 28 F C -2.029 173.927 175.800 0.260 0.000 1.094 28 F CA -2.473 55.582 58.000 0.092 0.000 1.093 28 F CB 0.513 39.465 39.000 -0.080 0.000 1.214 28 F HN 0.370 nan 8.300 nan 0.000 0.518 29 P HA 0.312 nan 4.420 nan 0.000 0.275 29 P C -1.244 176.252 177.300 0.326 0.000 1.227 29 P CA -0.403 62.870 63.100 0.288 0.000 0.781 29 P CB 1.409 33.211 31.700 0.170 0.000 0.906 30 K N 0.785 121.301 120.400 0.193 0.000 2.658 30 K HA 0.848 5.168 4.320 -0.000 0.000 0.293 30 K C -1.045 175.571 176.600 0.027 0.000 1.026 30 K CA -0.824 55.494 56.287 0.052 0.000 0.871 30 K CB 0.724 33.142 32.500 -0.137 0.000 1.524 30 K HN 0.594 nan 8.250 nan 0.000 0.400 31 G N -0.336 108.444 108.800 -0.033 0.000 2.548 31 G HA2 0.403 4.363 3.960 -0.000 0.000 0.301 31 G HA3 0.403 4.363 3.960 -0.000 0.000 0.301 31 G C -1.733 173.132 174.900 -0.059 0.000 1.349 31 G CA -0.922 44.180 45.100 0.004 0.000 0.792 31 G HN 0.644 nan 8.290 nan 0.000 0.481 32 H N 0.790 119.851 119.070 -0.016 0.000 2.683 32 H HA 0.458 5.014 4.556 -0.000 0.000 0.339 32 H C -1.923 173.391 175.328 -0.023 0.000 1.081 32 H CA -0.360 55.674 56.048 -0.023 0.000 1.432 32 H CB 0.958 30.709 29.762 -0.018 0.000 1.462 32 H HN 0.184 nan 8.280 nan 0.000 0.557 33 P HA 0.145 nan 4.420 nan 0.000 0.279 33 P C -0.486 176.836 177.300 0.037 0.000 1.252 33 P CA -0.565 62.550 63.100 0.025 0.000 0.811 33 P CB 1.028 32.718 31.700 -0.016 0.000 1.035 34 E N 1.801 122.012 120.200 0.018 0.000 2.283 34 E HA 0.288 4.638 4.350 -0.000 0.000 0.271 34 E C -2.170 174.431 176.600 0.002 0.000 1.031 34 E CA -2.001 54.407 56.400 0.013 0.000 0.868 34 E CB -0.040 29.667 29.700 0.011 0.000 1.094 34 E HN 0.324 nan 8.360 nan 0.000 0.401 35 P HA -0.007 nan 4.420 nan 0.000 0.264 35 P C 0.354 177.649 177.300 -0.008 0.000 1.193 35 P CA 0.846 63.943 63.100 -0.005 0.000 0.763 35 P CB 0.402 32.100 31.700 -0.004 0.000 0.810 36 G N 1.561 110.354 108.800 -0.012 0.000 2.157 36 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 36 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 36 G C 0.045 174.934 174.900 -0.017 0.000 0.979 36 G CA -0.136 44.956 45.100 -0.013 0.000 0.650 36 G HN 0.609 nan 8.290 nan 0.000 0.529 37 E N 0.919 121.107 120.200 -0.020 0.000 2.179 37 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 37 E C 0.882 177.458 176.600 -0.040 0.000 0.945 37 E CA -0.042 56.342 56.400 -0.028 0.000 0.792 37 E CB 0.945 30.632 29.700 -0.022 0.000 1.125 37 E HN 0.440 nan 8.360 nan 0.000 0.397 38 S N 3.677 119.346 115.700 -0.052 0.000 2.603 38 S HA 0.129 4.599 4.470 -0.000 0.000 0.268 38 S C 1.360 175.907 174.600 -0.088 0.000 1.317 38 S CA -0.654 57.510 58.200 -0.061 0.000 1.012 38 S CB 0.731 63.891 63.200 -0.066 0.000 0.926 38 S HN 0.672 nan 8.310 nan 0.000 0.539 39 L N 0.622 121.802 121.223 -0.071 0.000 2.046 39 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 39 L C 2.938 179.635 176.870 -0.289 0.000 1.077 39 L CA 1.847 56.655 54.840 -0.054 0.000 0.747 39 L CB -0.693 41.435 42.059 0.114 0.000 0.896 39 L HN 0.909 nan 8.230 nan 0.000 0.432 40 E N 0.513 120.366 120.200 -0.578 0.000 2.038 40 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 40 E C 2.090 178.378 176.600 -0.520 0.000 1.000 40 E CA 1.672 57.404 56.400 -1.114 0.000 0.803 40 E CB -0.003 29.271 29.700 -0.709 0.000 0.750 40 E HN 0.421 nan 8.360 nan 0.000 0.448 41 E N -0.079 119.952 120.200 -0.282 0.000 2.070 41 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 41 E C 1.936 178.468 176.600 -0.113 0.000 1.004 41 E CA 1.227 57.534 56.400 -0.155 0.000 0.805 41 E CB -0.192 29.447 29.700 -0.101 0.000 0.744 41 E HN 0.329 nan 8.360 nan 0.000 0.451 42 A N 1.219 123.972 122.820 -0.111 0.000 1.883 42 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 42 A C 2.436 179.995 177.584 -0.041 0.000 1.186 42 A CA 2.047 54.052 52.037 -0.054 0.000 0.624 42 A CB -0.906 18.066 19.000 -0.046 0.000 0.822 42 A HN 0.447 nan 8.150 nan 0.000 0.444 43 A N -0.576 122.188 122.820 -0.093 0.000 1.883 43 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 43 A C 2.237 179.830 177.584 0.016 0.000 1.186 43 A CA 1.941 53.961 52.037 -0.029 0.000 0.624 43 A CB -1.017 17.966 19.000 -0.030 0.000 0.822 43 A HN 0.442 nan 8.150 nan 0.000 0.444 44 V N 0.022 119.919 119.914 -0.028 0.000 2.407 44 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 44 V C 2.647 178.812 176.094 0.118 0.000 1.055 44 V CA 2.287 64.611 62.300 0.039 0.000 1.049 44 V CB -0.845 30.972 31.823 -0.011 0.000 0.662 44 V HN 0.688 nan 8.190 nan 0.000 0.455 45 R N -0.026 120.533 120.500 0.098 0.000 2.073 45 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 45 R C 2.356 178.769 176.300 0.188 0.000 1.134 45 R CA 1.588 57.798 56.100 0.183 0.000 0.952 45 R CB -0.190 30.181 30.300 0.118 0.000 0.850 45 R HN 0.443 nan 8.270 nan 0.000 0.433 46 E N 0.261 120.527 120.200 0.109 0.000 2.077 46 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 46 E C 2.093 178.748 176.600 0.091 0.000 0.989 46 E CA 1.261 57.710 56.400 0.081 0.000 0.800 46 E CB -0.245 29.491 29.700 0.060 0.000 0.746 46 E HN 0.216 nan 8.360 nan 0.000 0.452 47 V N 1.367 121.359 119.914 0.130 0.000 2.287 47 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 47 V C 2.176 178.366 176.094 0.161 0.000 1.053 47 V CA 1.944 64.329 62.300 0.141 0.000 1.027 47 V CB -0.706 31.218 31.823 0.167 0.000 0.646 47 V HN 0.497 nan 8.190 nan 0.000 0.447 48 W N 1.041 122.367 121.300 0.042 0.000 2.363 48 W HA -0.160 4.500 4.660 0.000 0.000 0.296 48 W C 2.100 178.638 176.519 0.033 0.000 1.212 48 W CA 1.777 59.145 57.345 0.040 0.000 1.260 48 W CB -0.033 29.446 29.460 0.032 0.000 1.131 48 W HN 0.360 nan 8.180 nan 0.000 0.530 49 E N 0.185 120.234 120.200 -0.251 0.000 2.072 49 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 49 E C 2.278 178.716 176.600 -0.270 0.000 0.985 49 E CA 1.450 57.633 56.400 -0.361 0.000 0.801 49 E CB -0.270 29.360 29.700 -0.117 0.000 0.750 49 E HN 0.476 nan 8.360 nan 0.000 0.452 50 Q N -0.730 118.989 119.800 -0.136 0.000 2.269 50 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 50 Q C 1.609 177.548 176.000 -0.101 0.000 0.946 50 Q CA 1.490 57.237 55.803 -0.093 0.000 0.877 50 Q CB 0.550 29.273 28.738 -0.025 0.000 0.963 50 Q HN 0.242 nan 8.270 nan 0.000 0.472 51 T N -5.329 109.163 114.554 -0.103 0.000 3.087 51 T HA 0.333 4.683 4.350 -0.000 0.000 0.283 51 T C 1.234 175.893 174.700 -0.069 0.000 0.956 51 T CA 0.369 62.425 62.100 -0.073 0.000 0.894 51 T CB 0.926 69.768 68.868 -0.044 0.000 1.160 51 T HN 0.316 nan 8.240 nan 0.000 0.532 52 G N 1.343 110.021 108.800 -0.203 0.000 2.205 52 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.269 52 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.269 52 G C 0.153 175.218 174.900 0.275 0.000 0.977 52 G CA 0.317 45.279 45.100 -0.230 0.000 0.652 52 G HN 0.781 nan 8.290 nan 0.000 0.539 53 V N 1.885 121.965 119.914 0.277 0.000 2.530 53 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 53 V C 0.780 177.128 176.094 0.424 0.000 1.048 53 V CA -0.517 61.993 62.300 0.351 0.000 0.997 53 V CB 1.349 33.343 31.823 0.286 0.000 0.987 53 V HN 0.276 nan 8.190 nan 0.000 0.477 54 R N 4.010 124.708 120.500 0.330 0.000 2.205 54 R HA 0.651 4.991 4.340 -0.000 0.000 0.342 54 R C -0.084 176.311 176.300 0.159 0.000 1.058 54 R CA 0.000 56.209 56.100 0.181 0.000 0.904 54 R CB 0.999 31.326 30.300 0.044 0.000 1.089 54 R HN 0.794 nan 8.270 nan 0.000 0.471 55 A N 2.862 125.774 122.820 0.154 0.000 2.350 55 A HA 0.647 4.967 4.320 -0.000 0.000 0.318 55 A C -0.649 176.990 177.584 0.093 0.000 1.132 55 A CA -0.701 51.426 52.037 0.149 0.000 0.811 55 A CB 1.550 20.664 19.000 0.191 0.000 1.313 55 A HN 0.607 nan 8.150 nan 0.000 0.454 56 E N 0.263 120.520 120.200 0.095 0.000 2.222 56 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 56 E C -1.305 175.346 176.600 0.084 0.000 0.884 56 E CA -0.916 55.522 56.400 0.064 0.000 0.764 56 E CB 2.288 32.018 29.700 0.050 0.000 1.169 56 E HN 0.336 nan 8.360 nan 0.000 0.413 57 V N 4.558 124.508 119.914 0.060 0.000 2.479 57 V HA -0.011 4.109 4.120 -0.000 0.000 0.281 57 V C 1.173 177.326 176.094 0.100 0.000 1.031 57 V CA 0.446 62.800 62.300 0.091 0.000 1.038 57 V CB 0.336 32.181 31.823 0.038 0.000 0.981 57 V HN 0.736 nan 8.190 nan 0.000 0.478 58 L N 5.494 126.794 121.223 0.127 0.000 2.221 58 L HA 0.293 4.633 4.340 -0.000 0.000 0.202 58 L C 0.073 177.008 176.870 0.108 0.000 1.074 58 L CA 0.767 55.669 54.840 0.102 0.000 0.795 58 L CB 0.164 42.280 42.059 0.095 0.000 0.960 58 L HN 0.672 nan 8.230 nan 0.000 0.458 59 L N -5.486 115.827 121.223 0.150 0.000 2.921 59 L HA 0.502 4.842 4.340 -0.000 0.000 0.261 59 L C -3.175 173.815 176.870 0.200 0.000 0.984 59 L CA -1.476 53.457 54.840 0.155 0.000 0.951 59 L CB 0.632 42.751 42.059 0.099 0.000 1.495 59 L HN -0.295 nan 8.230 nan 0.000 0.414 60 P HA 0.411 nan 4.420 nan 0.000 0.277 60 P C -0.549 176.731 177.300 -0.034 0.000 1.240 60 P CA -0.358 62.763 63.100 0.035 0.000 0.798 60 P CB 1.899 33.622 31.700 0.038 0.000 0.979 61 L N 1.713 122.836 121.223 -0.166 0.000 2.714 61 L HA 0.349 4.689 4.340 -0.000 0.000 0.184 61 L C 0.229 177.103 176.870 0.006 0.000 1.317 61 L CA 0.138 54.918 54.840 -0.100 0.000 2.279 61 L CB -0.256 41.618 42.059 -0.308 0.000 2.140 61 L HN 0.478 nan 8.230 nan 0.000 1.029 62 Y N -2.832 117.430 120.300 -0.064 0.000 2.741 62 Y HA 0.572 5.122 4.550 -0.000 0.000 0.339 62 Y C -3.129 172.742 175.900 -0.048 0.000 1.226 62 Y CA -2.386 55.669 58.100 -0.076 0.000 1.072 62 Y CB -0.206 38.230 38.460 -0.039 0.000 1.331 62 Y HN -0.046 nan 8.280 nan 0.000 0.453 63 P HA 0.369 nan 4.420 nan 0.000 0.282 63 P C -0.815 176.576 177.300 0.151 0.000 1.259 63 P CA -0.230 62.749 63.100 -0.203 0.000 0.826 63 P CB 2.167 33.386 31.700 -0.803 0.000 1.064 64 T N -0.649 114.039 114.554 0.224 0.000 2.924 64 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 64 T C -0.218 174.592 174.700 0.183 0.000 1.045 64 T CA -0.954 61.323 62.100 0.295 0.000 1.015 64 T CB 1.646 70.779 68.868 0.442 0.000 1.103 64 T HN 0.364 nan 8.240 nan 0.000 0.496 65 R N 0.715 121.310 120.500 0.159 0.000 2.744 65 R HA 0.720 5.060 4.340 -0.000 0.000 0.279 65 R C -1.536 174.838 176.300 0.123 0.000 0.977 65 R CA -0.955 55.168 56.100 0.039 0.000 0.906 65 R CB 2.052 32.349 30.300 -0.004 0.000 1.197 65 R HN 0.911 nan 8.270 nan 0.000 0.463 66 Y N -2.594 117.678 120.300 -0.046 0.000 2.741 66 Y HA 0.558 5.108 4.550 -0.000 0.000 0.339 66 Y C -1.713 174.136 175.900 -0.086 0.000 1.226 66 Y CA -1.318 56.727 58.100 -0.093 0.000 1.072 66 Y CB 0.842 39.193 38.460 -0.182 0.000 1.331 66 Y HN 0.183 nan 8.280 nan 0.000 0.453 67 V N 3.317 123.271 119.914 0.067 0.000 2.417 67 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 67 V C -0.391 175.767 176.094 0.105 0.000 1.024 67 V CA -0.785 61.516 62.300 0.003 0.000 0.861 67 V CB 1.035 32.858 31.823 -0.000 0.000 0.985 67 V HN 0.893 nan 8.190 nan 0.000 0.436 68 N N 5.905 124.660 118.700 0.091 0.000 2.327 68 N HA 0.308 5.047 4.740 -0.000 0.000 0.257 68 N C -1.966 173.582 175.510 0.063 0.000 1.281 68 N CA -1.628 51.496 53.050 0.124 0.000 0.942 68 N CB -0.220 38.350 38.487 0.138 0.000 1.199 68 N HN 0.189 nan 8.380 nan 0.000 0.532 69 P HA -0.157 nan 4.420 nan 0.000 0.216 69 P C 0.127 177.455 177.300 0.046 0.000 1.150 69 P CA 1.930 65.066 63.100 0.059 0.000 0.843 69 P CB 0.059 31.806 31.700 0.079 0.000 0.787 70 K N -1.172 119.255 120.400 0.045 0.000 2.591 70 K HA 0.211 4.531 4.320 -0.000 0.000 0.197 70 K C 1.283 177.896 176.600 0.022 0.000 1.026 70 K CA 0.592 56.898 56.287 0.033 0.000 1.127 70 K CB -0.714 31.806 32.500 0.034 0.000 0.871 70 K HN 0.148 nan 8.250 nan 0.000 0.507 71 G N 0.807 109.620 108.800 0.021 0.000 2.220 71 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.269 71 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.269 71 G C 0.304 175.202 174.900 -0.003 0.000 0.977 71 G CA 0.234 45.340 45.100 0.009 0.000 0.634 71 G HN 0.191 nan 8.290 nan 0.000 0.539 72 V N 2.583 122.495 119.914 -0.004 0.000 2.470 72 V HA 0.381 4.501 4.120 -0.000 0.000 0.276 72 V C 0.865 176.919 176.094 -0.068 0.000 1.040 72 V CA 0.097 62.383 62.300 -0.023 0.000 1.008 72 V CB 1.064 32.883 31.823 -0.007 0.000 0.990 72 V HN 0.598 nan 8.190 nan 0.000 0.477 73 E N 6.290 126.440 120.200 -0.084 0.000 2.316 73 E HA 0.428 4.778 4.350 -0.000 0.000 0.275 73 E C -0.653 175.816 176.600 -0.218 0.000 1.029 73 E CA -0.827 55.488 56.400 -0.142 0.000 0.871 73 E CB 0.999 30.642 29.700 -0.094 0.000 1.022 73 E HN 0.419 nan 8.360 nan 0.000 0.418 74 R N 2.589 122.840 120.500 -0.415 0.000 2.637 74 R HA 0.354 4.694 4.340 -0.000 0.000 0.291 74 R C -0.820 175.237 176.300 -0.404 0.000 0.963 74 R CA -0.795 55.019 56.100 -0.476 0.000 0.901 74 R CB 1.629 31.463 30.300 -0.778 0.000 1.160 74 R HN 0.772 nan 8.270 nan 0.000 0.457 75 E N 2.023 122.084 120.200 -0.232 0.000 2.182 75 E HA 0.325 4.675 4.350 -0.000 0.000 0.258 75 E C -1.234 175.305 176.600 -0.102 0.000 0.879 75 E CA -0.564 55.760 56.400 -0.127 0.000 0.754 75 E CB 1.574 31.260 29.700 -0.024 0.000 1.162 75 E HN 0.202 nan 8.360 nan 0.000 0.419 76 V N 5.120 124.948 119.914 -0.143 0.000 2.384 76 V HA 0.260 4.380 4.120 -0.000 0.000 0.287 76 V C -0.207 175.569 176.094 -0.529 0.000 1.020 76 V CA -0.734 61.382 62.300 -0.307 0.000 0.850 76 V CB 1.326 32.934 31.823 -0.358 0.000 0.987 76 V HN 0.691 nan 8.190 nan 0.000 0.436 77 H N 3.442 122.214 119.070 -0.497 0.000 2.604 77 H HA 0.262 4.818 4.556 -0.000 0.000 0.306 77 H C -1.101 173.850 175.328 -0.629 0.000 1.075 77 H CA -0.222 55.576 56.048 -0.417 0.000 1.357 77 H CB 1.106 30.763 29.762 -0.174 0.000 1.426 77 H HN 0.616 nan 8.280 nan 0.000 0.470 78 W N 3.143 124.227 121.300 -0.360 0.000 2.578 78 W HA 0.429 5.089 4.660 -0.000 0.000 0.346 78 W C -0.691 175.412 176.519 -0.693 0.000 1.075 78 W CA -0.598 56.542 57.345 -0.341 0.000 1.233 78 W CB 0.952 30.200 29.460 -0.353 0.000 1.358 78 W HN 0.374 nan 8.180 nan 0.000 0.574 79 F N 2.318 122.395 119.950 0.211 0.000 2.569 79 F HA 0.343 4.870 4.527 0.000 0.000 0.312 79 F C -0.391 175.477 175.800 0.113 0.000 1.109 79 F CA -1.254 56.821 58.000 0.125 0.000 0.919 79 F CB 1.170 40.229 39.000 0.097 0.000 1.211 79 F HN -0.048 nan 8.300 nan 0.000 0.446 80 L N 4.620 125.981 121.223 0.230 0.000 2.418 80 L HA 0.461 4.801 4.340 -0.000 0.000 0.274 80 L C -0.804 176.206 176.870 0.233 0.000 1.135 80 L CA 0.496 55.454 54.840 0.198 0.000 0.870 80 L CB -0.063 42.079 42.059 0.139 0.000 1.154 80 L HN 0.621 nan 8.230 nan 0.000 0.462 81 M N 4.364 124.117 119.600 0.256 0.000 2.690 81 M HA 0.562 5.042 4.480 -0.000 0.000 0.302 81 M C -0.719 175.743 176.300 0.272 0.000 1.234 81 M CA -0.994 54.446 55.300 0.234 0.000 0.853 81 M CB 2.394 35.123 32.600 0.214 0.000 1.748 81 M HN 0.435 nan 8.290 nan 0.000 0.469 82 R N 0.006 120.637 120.500 0.219 0.000 2.534 82 R HA 0.823 5.163 4.340 -0.000 0.000 0.301 82 R C -1.085 175.341 176.300 0.209 0.000 0.961 82 R CA -0.199 56.029 56.100 0.214 0.000 0.871 82 R CB 1.861 32.244 30.300 0.139 0.000 1.170 82 R HN 0.848 nan 8.270 nan 0.000 0.446 83 G N 1.565 110.513 108.800 0.246 0.000 2.645 83 G HA2 0.582 4.542 3.960 -0.000 0.000 0.292 83 G HA3 0.582 4.542 3.960 -0.000 0.000 0.292 83 G C -1.579 173.405 174.900 0.140 0.000 1.415 83 G CA -0.419 44.840 45.100 0.265 0.000 0.785 83 G HN 0.413 nan 8.290 nan 0.000 0.483 84 E N -1.429 118.866 120.200 0.159 0.000 2.433 84 E HA 0.695 5.045 4.350 -0.000 0.000 0.278 84 E C -0.022 176.682 176.600 0.172 0.000 0.976 84 E CA 0.353 56.741 56.400 -0.021 0.000 0.793 84 E CB 2.094 31.760 29.700 -0.057 0.000 1.311 84 E HN 1.985 nan 8.360 nan 0.000 0.460 85 G N -0.026 108.823 108.800 0.081 0.000 2.663 85 G HA2 0.251 4.211 3.960 -0.000 0.000 0.686 85 G HA3 0.251 4.211 3.960 -0.000 0.000 0.686 85 G C -0.543 174.608 174.900 0.417 0.000 1.246 85 G CA -0.438 44.783 45.100 0.202 0.000 0.795 85 G HN 0.659 nan 8.290 nan 0.000 0.627 86 A N 2.487 125.476 122.820 0.283 0.000 2.401 86 A HA 0.782 5.102 4.320 -0.000 0.000 0.259 86 A C -0.760 176.948 177.584 0.208 0.000 1.103 86 A CA -0.372 51.835 52.037 0.283 0.000 0.789 86 A CB 0.052 19.147 19.000 0.158 0.000 1.035 86 A HN 0.916 nan 8.150 nan 0.000 0.491 87 P HA 0.286 nan 4.420 nan 0.000 0.272 87 P C -0.899 176.415 177.300 0.023 0.000 1.230 87 P CA -0.168 62.953 63.100 0.035 0.000 0.788 87 P CB 0.656 32.314 31.700 -0.070 0.000 0.949 88 R N 1.470 121.964 120.500 -0.010 0.000 2.407 88 R HA 0.328 4.668 4.340 -0.000 0.000 0.298 88 R C -0.258 176.012 176.300 -0.049 0.000 1.166 88 R CA -0.910 55.174 56.100 -0.027 0.000 1.006 88 R CB 0.365 30.637 30.300 -0.046 0.000 1.145 88 R HN 0.326 nan 8.270 nan 0.000 0.538 89 L N 1.300 122.502 121.223 -0.035 0.000 2.498 89 L HA -0.012 4.328 4.340 -0.000 0.000 0.293 89 L C 0.733 177.570 176.870 -0.055 0.000 1.271 89 L CA 1.103 55.917 54.840 -0.045 0.000 0.831 89 L CB 0.058 42.095 42.059 -0.037 0.000 1.091 89 L HN 0.524 nan 8.230 nan 0.000 0.535 90 E N 0.489 120.654 120.200 -0.058 0.000 2.234 90 E HA 0.242 4.592 4.350 -0.000 0.000 0.266 90 E C -0.987 175.583 176.600 -0.050 0.000 0.877 90 E CA -0.772 55.593 56.400 -0.058 0.000 0.758 90 E CB 1.043 30.705 29.700 -0.063 0.000 1.170 90 E HN 0.558 nan 8.360 nan 0.000 0.415 91 E N 1.489 121.662 120.200 -0.044 0.000 3.048 91 E HA -0.130 4.220 4.350 -0.000 0.000 0.280 91 E C 0.746 177.321 176.600 -0.041 0.000 0.905 91 E CA 1.669 58.045 56.400 -0.039 0.000 0.977 91 E CB 0.174 29.854 29.700 -0.033 0.000 0.954 91 E HN 0.907 nan 8.360 nan 0.000 0.500 92 G N 2.522 111.294 108.800 -0.045 0.000 2.345 92 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 92 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 92 G C 0.192 175.050 174.900 -0.071 0.000 1.058 92 G CA -0.098 44.973 45.100 -0.049 0.000 0.632 92 G HN 0.381 nan 8.290 nan 0.000 0.508 93 M N 2.661 122.214 119.600 -0.078 0.000 2.200 93 M HA 0.391 4.871 4.480 -0.000 0.000 0.355 93 M C 1.430 177.651 176.300 -0.131 0.000 1.283 93 M CA 1.014 56.245 55.300 -0.115 0.000 1.124 93 M CB 0.537 33.075 32.600 -0.103 0.000 1.625 93 M HN 0.498 nan 8.290 nan 0.000 0.463 94 T N -0.773 113.664 114.554 -0.196 0.000 3.243 94 T HA 0.569 4.919 4.350 -0.000 0.000 0.264 94 T C 0.486 175.065 174.700 -0.201 0.000 1.000 94 T CA -0.095 61.898 62.100 -0.178 0.000 0.901 94 T CB -0.322 68.434 68.868 -0.187 0.000 1.083 94 T HN 0.951 nan 8.240 nan 0.000 0.559 95 G N -0.385 108.290 108.800 -0.209 0.000 2.368 95 G HA2 0.599 4.559 3.960 -0.000 0.000 0.303 95 G HA3 0.599 4.559 3.960 -0.000 0.000 0.303 95 G C -1.489 173.388 174.900 -0.039 0.000 1.590 95 G CA -0.291 44.750 45.100 -0.099 0.000 0.938 95 G HN 0.913 nan 8.290 nan 0.000 0.675 96 A N -0.850 122.133 122.820 0.270 0.000 2.601 96 A HA 1.232 5.552 4.320 -0.000 0.000 0.291 96 A C 0.027 177.782 177.584 0.285 0.000 1.075 96 A CA 0.180 52.395 52.037 0.297 0.000 0.671 96 A CB 1.378 20.422 19.000 0.072 0.000 1.277 96 A HN 2.832 nan 8.150 nan 0.000 0.417 97 G N -1.561 107.312 108.800 0.121 0.000 2.321 97 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 97 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 97 G C -1.980 172.594 174.900 -0.543 0.000 1.385 97 G CA -0.720 44.222 45.100 -0.264 0.000 0.856 97 G HN 0.997 nan 8.290 nan 0.000 0.584 98 W N -0.400 120.578 121.300 -0.538 0.000 2.417 98 W HA 0.776 5.435 4.660 -0.000 0.000 0.317 98 W C -0.532 175.582 176.519 -0.674 0.000 1.121 98 W CA -0.412 56.723 57.345 -0.350 0.000 1.208 98 W CB 1.455 30.814 29.460 -0.168 0.000 1.253 98 W HN 0.341 nan 8.180 nan 0.000 0.533 99 F N 1.223 121.282 119.950 0.182 0.000 2.588 99 F HA 0.400 4.927 4.527 -0.000 0.000 0.310 99 F C 0.512 176.374 175.800 0.104 0.000 1.082 99 F CA -1.318 56.725 58.000 0.072 0.000 0.929 99 F CB 1.519 40.487 39.000 -0.053 0.000 1.254 99 F HN 0.239 nan 8.300 nan 0.000 0.455 100 S N 1.296 117.154 115.700 0.263 0.000 2.593 100 S HA 0.283 4.753 4.470 -0.000 0.000 0.269 100 S C -2.156 172.559 174.600 0.192 0.000 1.334 100 S CA -0.905 57.413 58.200 0.197 0.000 1.015 100 S CB 1.289 64.566 63.200 0.129 0.000 0.912 100 S HN 0.395 nan 8.310 nan 0.000 0.541 101 P HA -0.171 nan 4.420 nan 0.000 0.216 101 P C 1.474 178.827 177.300 0.088 0.000 1.153 101 P CA 1.616 64.813 63.100 0.162 0.000 0.858 101 P CB 0.039 31.829 31.700 0.150 0.000 0.789 102 E N 0.052 120.293 120.200 0.068 0.000 2.051 102 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 102 E C 1.831 178.429 176.600 -0.003 0.000 0.991 102 E CA 1.310 57.727 56.400 0.028 0.000 0.799 102 E CB -0.315 29.401 29.700 0.027 0.000 0.748 102 E HN 0.271 nan 8.360 nan 0.000 0.449 103 E N 0.248 120.460 120.200 0.019 0.000 2.077 103 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 103 E C 2.099 178.592 176.600 -0.177 0.000 0.989 103 E CA 0.911 57.290 56.400 -0.035 0.000 0.800 103 E CB -0.193 29.573 29.700 0.109 0.000 0.746 103 E HN 0.392 nan 8.360 nan 0.000 0.452 104 A N 1.689 124.441 122.820 -0.112 0.000 1.908 104 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 104 A C 2.040 179.511 177.584 -0.188 0.000 1.181 104 A CA 1.328 53.241 52.037 -0.207 0.000 0.627 104 A CB -0.448 18.537 19.000 -0.024 0.000 0.818 104 A HN 0.088 nan 8.150 nan 0.000 0.445 105 R N -0.625 119.818 120.500 -0.094 0.000 2.241 105 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 105 R C 2.034 178.263 176.300 -0.119 0.000 1.101 105 R CA 0.888 56.940 56.100 -0.080 0.000 0.995 105 R CB -0.306 29.974 30.300 -0.033 0.000 0.870 105 R HN 0.533 nan 8.270 nan 0.000 0.463 106 A N 0.286 123.009 122.820 -0.161 0.000 2.095 106 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 106 A C 1.894 179.333 177.584 -0.242 0.000 1.162 106 A CA 0.374 52.308 52.037 -0.171 0.000 0.753 106 A CB 0.145 19.051 19.000 -0.157 0.000 0.840 106 A HN 0.124 nan 8.150 nan 0.000 0.468 107 L N -0.673 120.333 121.223 -0.362 0.000 2.286 107 L HA 0.235 4.575 4.340 -0.000 0.000 0.203 107 L C 0.291 177.007 176.870 -0.257 0.000 1.068 107 L CA -0.086 54.476 54.840 -0.462 0.000 0.811 107 L CB -0.410 41.045 42.059 -1.006 0.000 0.989 107 L HN 0.170 nan 8.230 nan 0.000 0.467 108 L N 1.186 122.252 121.223 -0.262 0.000 2.584 108 L HA -0.067 4.273 4.340 -0.000 0.000 0.272 108 L C 1.317 178.049 176.870 -0.231 0.000 1.195 108 L CA -0.171 54.532 54.840 -0.230 0.000 0.920 108 L CB 0.695 42.607 42.059 -0.244 0.000 1.173 108 L HN 0.170 nan 8.230 nan 0.000 0.489 109 A N 4.422 127.034 122.820 -0.347 0.000 2.178 109 A HA 0.212 4.532 4.320 -0.000 0.000 0.211 109 A C 0.292 177.407 177.584 -0.782 0.000 1.157 109 A CA 0.411 52.100 52.037 -0.581 0.000 0.780 109 A CB 0.066 18.636 19.000 -0.716 0.000 0.828 109 A HN 0.487 nan 8.150 nan 0.000 0.476 110 F N -1.603 118.252 119.950 -0.159 0.000 2.508 110 F HA 0.467 4.994 4.527 -0.000 0.000 0.325 110 F C -1.818 173.918 175.800 -0.107 0.000 1.090 110 F CA -2.499 55.401 58.000 -0.167 0.000 0.945 110 F CB 1.257 40.104 39.000 -0.255 0.000 1.156 110 F HN -0.157 nan 8.300 nan 0.000 0.463 111 P HA -0.178 nan 4.420 nan 0.000 0.216 111 P C 1.039 178.388 177.300 0.083 0.000 1.153 111 P CA 1.641 64.787 63.100 0.075 0.000 0.858 111 P CB 0.321 32.062 31.700 0.068 0.000 0.789 112 E N -0.612 119.645 120.200 0.096 0.000 2.118 112 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 112 E C 1.714 178.362 176.600 0.081 0.000 0.992 112 E CA 1.252 57.715 56.400 0.106 0.000 0.804 112 E CB -0.839 28.931 29.700 0.118 0.000 0.741 112 E HN 0.346 nan 8.360 nan 0.000 0.458 113 D N -0.222 120.216 120.400 0.062 0.000 2.162 113 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 113 D C 2.025 178.389 176.300 0.107 0.000 0.967 113 D CA 0.498 54.535 54.000 0.063 0.000 0.840 113 D CB -0.057 40.670 40.800 -0.121 0.000 0.972 113 D HN 0.175 nan 8.370 nan 0.000 0.482 114 L N 0.883 122.137 121.223 0.051 0.000 2.046 114 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 114 L C 2.607 179.528 176.870 0.086 0.000 1.077 114 L CA 1.466 56.338 54.840 0.054 0.000 0.747 114 L CB -0.702 41.369 42.059 0.020 0.000 0.896 114 L HN 0.079 nan 8.230 nan 0.000 0.432 115 G N -0.128 108.727 108.800 0.091 0.000 2.421 115 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 115 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 115 G C 1.532 176.521 174.900 0.149 0.000 1.171 115 G CA 0.439 45.609 45.100 0.115 0.000 0.775 115 G HN 0.134 nan 8.290 nan 0.000 0.543 116 L N 0.198 121.486 121.223 0.109 0.000 2.043 116 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 116 L C 2.668 179.522 176.870 -0.027 0.000 1.075 116 L CA 1.511 56.315 54.840 -0.060 0.000 0.752 116 L CB -0.803 41.060 42.059 -0.328 0.000 0.891 116 L HN 0.252 nan 8.230 nan 0.000 0.432 117 L N 0.078 121.360 121.223 0.097 0.000 2.012 117 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 117 L C 2.584 179.543 176.870 0.149 0.000 1.073 117 L CA 2.280 57.226 54.840 0.176 0.000 0.748 117 L CB -0.922 41.290 42.059 0.255 0.000 0.891 117 L HN 0.631 nan 8.230 nan 0.000 0.431 118 E N -1.511 118.757 120.200 0.113 0.000 2.150 118 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 118 E C 1.934 178.576 176.600 0.071 0.000 0.985 118 E CA 1.493 57.944 56.400 0.085 0.000 0.814 118 E CB -0.650 29.089 29.700 0.065 0.000 0.752 118 E HN 0.389 nan 8.360 nan 0.000 0.466 119 V N 1.700 121.670 119.914 0.093 0.000 2.379 119 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 119 V C 2.587 178.717 176.094 0.060 0.000 1.044 119 V CA 1.647 64.006 62.300 0.099 0.000 1.036 119 V CB -0.496 31.455 31.823 0.214 0.000 0.664 119 V HN 0.470 nan 8.190 nan 0.000 0.453 120 A N -0.095 122.756 122.820 0.051 0.000 1.902 120 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 120 A C 2.208 179.741 177.584 -0.085 0.000 1.181 120 A CA 1.776 53.831 52.037 0.029 0.000 0.623 120 A CB -0.565 18.532 19.000 0.162 0.000 0.818 120 A HN 0.493 nan 8.150 nan 0.000 0.443 121 L N -0.661 120.528 121.223 -0.057 0.000 2.079 121 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 121 L C 2.520 179.328 176.870 -0.103 0.000 1.081 121 L CA 1.740 56.497 54.840 -0.138 0.000 0.752 121 L CB -0.620 41.426 42.059 -0.021 0.000 0.896 121 L HN 0.508 nan 8.230 nan 0.000 0.433 122 E N -0.152 120.023 120.200 -0.042 0.000 2.204 122 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 122 E C 1.913 178.490 176.600 -0.037 0.000 0.989 122 E CA 0.687 57.069 56.400 -0.029 0.000 0.824 122 E CB 0.076 29.775 29.700 -0.002 0.000 0.756 122 E HN 0.486 nan 8.360 nan 0.000 0.477 123 R N 0.266 120.739 120.500 -0.045 0.000 2.362 123 R HA 0.138 4.478 4.340 -0.000 0.000 0.227 123 R C 0.082 176.340 176.300 -0.070 0.000 0.905 123 R CA -0.289 55.789 56.100 -0.036 0.000 1.067 123 R CB 0.249 30.548 30.300 -0.001 0.000 1.078 123 R HN 0.003 nan 8.270 nan 0.000 0.516 124 L N 3.453 124.587 121.223 -0.148 0.000 2.485 124 L HA 0.232 4.572 4.340 -0.000 0.000 0.279 124 L C -2.360 174.432 176.870 -0.131 0.000 1.124 124 L CA -2.085 52.632 54.840 -0.206 0.000 0.888 124 L CB 0.243 42.022 42.059 -0.467 0.000 1.217 124 L HN -0.149 nan 8.230 nan 0.000 0.464 125 P HA 0.134 nan 4.420 nan 0.000 0.269 125 P C -0.249 177.021 177.300 -0.049 0.000 1.209 125 P CA -0.216 62.857 63.100 -0.046 0.000 0.776 125 P CB 0.557 32.244 31.700 -0.021 0.000 0.876 126 L N 0.000 121.200 121.223 -0.038 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 126 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502