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 3hf4_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSADDKTNI KNCWGKIGGH GGEYGEEALQ RMFAAFPTTK TYFSHIDVSP DATA SEQUENCE GSAQVKAHGK KVADALAKAA DHVEDLPGAL STLSDLHAHK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPGDFTPA MHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 1.927 123.160 121.223 0.017 0.000 1.935 2 L HA -0.091 4.262 4.340 0.021 0.000 0.474 2 L C 0.234 177.113 176.870 0.014 0.000 1.002 2 L CA 0.608 55.465 54.840 0.028 0.000 1.232 2 L CB -1.477 40.613 42.059 0.051 0.000 1.316 2 L HN 0.636 nan 8.230 nan 0.000 0.686 3 S N 1.873 117.579 115.700 0.010 0.000 2.694 3 S HA 0.802 5.285 4.470 0.021 0.000 0.278 3 S C 1.215 175.816 174.600 0.001 0.000 1.152 3 S CA -0.183 58.018 58.200 0.003 0.000 1.010 3 S CB 1.662 64.862 63.200 -0.000 0.000 1.104 3 S HN 0.925 nan 8.310 nan 0.000 0.547 4 A N 0.482 123.301 122.820 -0.003 0.000 1.933 4 A HA -0.064 4.269 4.320 0.021 0.000 0.218 4 A C 1.740 179.319 177.584 -0.007 0.000 1.175 4 A CA 1.694 53.728 52.037 -0.006 0.000 0.628 4 A CB -1.200 17.796 19.000 -0.006 0.000 0.814 4 A HN 0.827 nan 8.150 nan 0.000 0.444 5 D N 0.213 120.609 120.400 -0.006 0.000 2.178 5 D HA -0.104 4.549 4.640 0.021 0.000 0.202 5 D C 1.267 177.563 176.300 -0.007 0.000 0.974 5 D CA 1.143 55.138 54.000 -0.008 0.000 0.841 5 D CB -0.307 40.488 40.800 -0.008 0.000 0.953 5 D HN 0.408 nan 8.370 nan 0.000 0.478 6 D N 0.568 120.967 120.400 -0.001 0.000 2.097 6 D HA -0.149 4.504 4.640 0.021 0.000 0.197 6 D C 1.990 178.284 176.300 -0.009 0.000 0.984 6 D CA 0.926 54.929 54.000 0.006 0.000 0.826 6 D CB -0.043 40.772 40.800 0.025 0.000 0.973 6 D HN 0.171 nan 8.370 nan 0.000 0.460 7 K N 0.919 121.312 120.400 -0.011 0.000 2.032 7 K HA -0.126 4.206 4.320 0.021 0.000 0.209 7 K C 1.932 178.509 176.600 -0.038 0.000 1.048 7 K CA 1.836 58.106 56.287 -0.028 0.000 0.927 7 K CB -0.727 31.762 32.500 -0.018 0.000 0.712 7 K HN -0.069 nan 8.250 nan 0.000 0.441 8 T N 0.651 115.191 114.554 -0.024 0.000 2.746 8 T HA -0.095 4.268 4.350 0.021 0.000 0.267 8 T C 1.560 176.248 174.700 -0.019 0.000 1.039 8 T CA 1.848 63.936 62.100 -0.020 0.000 1.142 8 T CB -0.462 68.398 68.868 -0.013 0.000 0.866 8 T HN 0.442 nan 8.240 nan 0.000 0.444 9 N N 0.320 119.009 118.700 -0.017 0.000 2.188 9 N HA 0.034 4.787 4.740 0.021 0.000 0.184 9 N C 1.780 177.287 175.510 -0.004 0.000 1.018 9 N CA 0.760 53.804 53.050 -0.010 0.000 0.858 9 N CB -0.176 38.306 38.487 -0.008 0.000 0.989 9 N HN 0.317 nan 8.380 nan 0.000 0.426 10 I N 1.215 121.756 120.570 -0.048 0.000 2.252 10 I HA -0.208 3.975 4.170 0.021 0.000 0.245 10 I C 2.283 178.384 176.117 -0.027 0.000 1.102 10 I CA 0.912 62.146 61.300 -0.111 0.000 1.385 10 I CB -0.054 37.698 38.000 -0.412 0.000 1.064 10 I HN 0.040 nan 8.210 nan 0.000 0.414 11 K N 0.616 120.986 120.400 -0.049 0.000 2.026 11 K HA -0.148 4.185 4.320 0.021 0.000 0.208 11 K C 1.815 178.443 176.600 0.047 0.000 1.048 11 K CA 1.270 57.553 56.287 -0.006 0.000 0.929 11 K CB -0.493 31.990 32.500 -0.028 0.000 0.713 11 K HN 0.352 nan 8.250 nan 0.000 0.439 12 N N 0.684 119.400 118.700 0.027 0.000 2.381 12 N HA -0.138 4.615 4.740 0.021 0.000 0.182 12 N C 1.886 177.409 175.510 0.021 0.000 1.025 12 N CA 0.594 53.658 53.050 0.023 0.000 0.888 12 N CB -0.137 38.355 38.487 0.008 0.000 0.965 12 N HN 0.207 nan 8.380 nan 0.000 0.438 13 C N -0.327 119.001 119.300 0.047 0.000 2.522 13 C HA 0.073 4.546 4.460 0.021 0.000 0.280 13 C C 2.397 177.344 174.990 -0.071 0.000 1.303 13 C CA -0.109 58.895 59.018 -0.023 0.000 1.709 13 C CB -1.317 26.427 27.740 0.006 0.000 2.071 13 C HN 0.546 nan 8.230 nan 0.000 0.492 14 W N 0.783 122.026 121.300 -0.096 0.000 2.825 14 W HA 0.107 4.768 4.660 0.002 0.000 0.243 14 W C 2.171 178.671 176.519 -0.032 0.000 1.293 14 W CA 0.857 58.166 57.345 -0.060 0.000 1.403 14 W CB -0.518 28.898 29.460 -0.072 0.000 1.134 14 W HN 0.655 nan 8.180 nan 0.000 0.666 15 G N 0.421 109.292 108.800 0.118 0.000 2.396 15 G HA2 -0.198 3.775 3.960 0.021 0.000 0.214 15 G HA3 -0.198 3.775 3.960 0.021 0.000 0.214 15 G C 1.659 176.577 174.900 0.030 0.000 1.166 15 G CA 0.528 45.669 45.100 0.067 0.000 0.793 15 G HN -0.026 nan 8.290 nan 0.000 0.533 16 K N 0.215 120.601 120.400 -0.023 0.000 2.148 16 K HA 0.102 4.435 4.320 0.021 0.000 0.204 16 K C 2.387 178.943 176.600 -0.073 0.000 1.050 16 K CA 0.449 56.707 56.287 -0.049 0.000 0.942 16 K CB -0.229 32.202 32.500 -0.116 0.000 0.724 16 K HN 0.386 nan 8.250 nan 0.000 0.446 17 I N 0.075 120.544 120.570 -0.168 0.000 2.141 17 I HA -0.193 3.990 4.170 0.021 0.000 0.236 17 I C 1.971 178.124 176.117 0.060 0.000 1.071 17 I CA 1.229 62.459 61.300 -0.118 0.000 1.345 17 I CB -0.725 37.034 38.000 -0.402 0.000 1.066 17 I HN 0.313 nan 8.210 nan 0.000 0.406 18 G N 0.688 109.513 108.800 0.042 0.000 2.774 18 G HA2 -0.395 3.578 3.960 0.021 0.000 0.342 18 G HA3 -0.395 3.578 3.960 0.021 0.000 0.342 18 G C 1.129 176.049 174.900 0.032 0.000 1.185 18 G CA 0.554 45.697 45.100 0.072 0.000 0.956 18 G HN 0.544 nan 8.290 nan 0.000 0.561 19 G N -1.420 107.364 108.800 -0.027 0.000 2.838 19 G HA2 0.258 4.231 3.960 0.021 0.000 0.210 19 G HA3 0.258 4.231 3.960 0.021 0.000 0.210 19 G C 1.146 175.893 174.900 -0.256 0.000 1.153 19 G CA 1.095 46.114 45.100 -0.135 0.000 0.778 19 G HN 0.775 nan 8.290 nan 0.000 0.539 20 H N 0.903 119.852 119.070 -0.202 0.000 2.563 20 H HA 0.013 4.578 4.556 0.014 0.000 0.272 20 H C 2.528 177.435 175.328 -0.701 0.000 1.005 20 H CA 0.497 56.263 56.048 -0.470 0.000 1.171 20 H CB 0.103 29.592 29.762 -0.455 0.000 1.351 20 H HN 0.367 nan 8.280 nan 0.000 0.602 21 G N 1.111 109.767 108.800 -0.240 0.000 2.587 21 G HA2 -0.295 3.678 3.960 0.021 0.000 0.217 21 G HA3 -0.295 3.678 3.960 0.021 0.000 0.217 21 G C 2.020 176.846 174.900 -0.122 0.000 1.240 21 G CA 0.860 45.885 45.100 -0.124 0.000 0.794 21 G HN 0.466 nan 8.290 nan 0.000 0.580 22 G N 0.196 108.935 108.800 -0.101 0.000 2.469 22 G HA2 -0.230 3.743 3.960 0.021 0.000 0.220 22 G HA3 -0.230 3.743 3.960 0.021 0.000 0.220 22 G C 1.567 176.407 174.900 -0.100 0.000 1.136 22 G CA 1.295 46.354 45.100 -0.068 0.000 0.759 22 G HN 0.554 nan 8.290 nan 0.000 0.562 23 E N -0.603 119.471 120.200 -0.210 0.000 2.085 23 E HA -0.189 4.174 4.350 0.021 0.000 0.194 23 E C 2.104 178.622 176.600 -0.136 0.000 0.994 23 E CA 1.081 57.346 56.400 -0.224 0.000 0.801 23 E CB -0.144 29.334 29.700 -0.369 0.000 0.743 23 E HN 0.565 nan 8.360 nan 0.000 0.453 24 Y N -0.463 119.771 120.300 -0.111 0.000 2.286 24 Y HA 0.119 4.681 4.550 0.019 0.000 0.293 24 Y C 2.459 178.313 175.900 -0.077 0.000 1.124 24 Y CA 0.831 58.847 58.100 -0.139 0.000 1.178 24 Y CB -1.092 37.269 38.460 -0.166 0.000 1.010 24 Y HN 0.110 nan 8.280 nan 0.000 0.536 25 G N -0.125 108.732 108.800 0.095 0.000 2.422 25 G HA2 -0.279 3.693 3.960 0.021 0.000 0.218 25 G HA3 -0.279 3.693 3.960 0.021 0.000 0.218 25 G C 1.644 176.551 174.900 0.013 0.000 1.146 25 G CA 0.992 46.123 45.100 0.051 0.000 0.769 25 G HN 0.451 nan 8.290 nan 0.000 0.547 26 E N 0.393 120.600 120.200 0.012 0.000 2.051 26 E HA -0.182 4.181 4.350 0.021 0.000 0.192 26 E C 2.252 178.857 176.600 0.009 0.000 0.991 26 E CA 1.317 57.725 56.400 0.013 0.000 0.799 26 E CB -0.241 29.468 29.700 0.014 0.000 0.748 26 E HN 0.618 nan 8.360 nan 0.000 0.449 27 E N -0.167 120.048 120.200 0.026 0.000 2.106 27 E HA -0.179 4.184 4.350 0.021 0.000 0.192 27 E C 1.921 178.516 176.600 -0.009 0.000 0.984 27 E CA 0.899 57.318 56.400 0.031 0.000 0.806 27 E CB -0.104 29.645 29.700 0.081 0.000 0.750 27 E HN 0.338 nan 8.360 nan 0.000 0.458 28 A N 1.020 123.829 122.820 -0.018 0.000 1.877 28 A HA -0.169 4.163 4.320 0.021 0.000 0.216 28 A C 2.178 179.681 177.584 -0.135 0.000 1.186 28 A CA 1.245 53.251 52.037 -0.052 0.000 0.620 28 A CB -0.733 18.254 19.000 -0.022 0.000 0.822 28 A HN 0.292 nan 8.150 nan 0.000 0.443 29 L N -1.031 120.076 121.223 -0.194 0.000 2.046 29 L HA -0.257 4.096 4.340 0.021 0.000 0.208 29 L C 2.901 179.405 176.870 -0.609 0.000 1.077 29 L CA 1.889 56.439 54.840 -0.483 0.000 0.747 29 L CB -0.522 41.322 42.059 -0.358 0.000 0.896 29 L HN 0.542 nan 8.230 nan 0.000 0.432 30 Q N -0.083 119.604 119.800 -0.188 0.000 2.124 30 Q HA -0.201 4.152 4.340 0.021 0.000 0.202 30 Q C 2.385 178.372 176.000 -0.022 0.000 0.977 30 Q CA 1.365 57.169 55.803 0.001 0.000 0.850 30 Q CB 0.127 28.895 28.738 0.049 0.000 0.901 30 Q HN 0.395 nan 8.270 nan 0.000 0.429 31 R N -0.304 120.158 120.500 -0.065 0.000 2.075 31 R HA -0.090 4.263 4.340 0.021 0.000 0.232 31 R C 2.340 178.628 176.300 -0.020 0.000 1.126 31 R CA 1.477 57.554 56.100 -0.039 0.000 0.963 31 R CB -0.246 30.031 30.300 -0.038 0.000 0.858 31 R HN 0.364 nan 8.270 nan 0.000 0.435 32 M N 0.068 119.623 119.600 -0.074 0.000 2.086 32 M HA -0.163 4.330 4.480 0.021 0.000 0.261 32 M C 1.310 177.647 176.300 0.061 0.000 1.067 32 M CA 1.774 57.089 55.300 0.025 0.000 1.116 32 M CB -0.012 32.490 32.600 -0.162 0.000 1.348 32 M HN 0.025 nan 8.290 nan 0.000 0.407 33 F N 0.391 120.381 119.950 0.067 0.000 2.171 33 F HA -0.078 4.463 4.527 0.022 0.000 0.300 33 F C 2.647 178.452 175.800 0.009 0.000 1.090 33 F CA 1.212 59.236 58.000 0.040 0.000 1.293 33 F CB -1.493 37.500 39.000 -0.012 0.000 1.013 33 F HN 0.232 nan 8.300 nan 0.000 0.486 34 A N -0.380 122.524 122.820 0.139 0.000 1.878 34 A HA 0.228 4.561 4.320 0.021 0.000 0.213 34 A C 2.340 179.865 177.584 -0.098 0.000 1.192 34 A CA 1.236 53.288 52.037 0.025 0.000 0.619 34 A CB -1.111 17.892 19.000 0.005 0.000 0.837 34 A HN 0.238 nan 8.150 nan 0.000 0.446 35 A N -1.589 121.104 122.820 -0.212 0.000 2.021 35 A HA 0.377 4.710 4.320 0.021 0.000 0.216 35 A C 0.356 177.361 177.584 -0.965 0.000 1.163 35 A CA 0.468 52.147 52.037 -0.598 0.000 0.676 35 A CB -0.238 18.314 19.000 -0.747 0.000 0.818 35 A HN 0.436 nan 8.150 nan 0.000 0.453 36 F N -1.256 118.623 119.950 -0.118 0.000 2.660 36 F HA 0.350 4.889 4.527 0.021 0.000 0.352 36 F C -2.178 173.618 175.800 -0.007 0.000 1.257 36 F CA -1.856 56.023 58.000 -0.201 0.000 1.200 36 F CB 1.391 40.078 39.000 -0.523 0.000 1.473 36 F HN -0.013 nan 8.300 nan 0.000 0.561 37 P HA -0.134 nan 4.420 nan 0.000 0.221 37 P C 1.834 179.259 177.300 0.209 0.000 1.145 37 P CA 1.354 64.548 63.100 0.156 0.000 0.795 37 P CB 0.176 31.924 31.700 0.079 0.000 0.775 38 T N -0.491 114.196 114.554 0.222 0.000 2.714 38 T HA -0.204 4.159 4.350 0.021 0.000 0.268 38 T C 1.731 176.653 174.700 0.370 0.000 1.036 38 T CA 2.300 64.563 62.100 0.271 0.000 1.148 38 T CB -1.120 67.932 68.868 0.306 0.000 0.856 38 T HN 0.372 nan 8.240 nan 0.000 0.462 39 T N -0.228 114.587 114.554 0.436 0.000 3.035 39 T HA 0.051 4.414 4.350 0.021 0.000 0.268 39 T C 1.689 176.783 174.700 0.657 0.000 1.109 39 T CA 0.670 63.101 62.100 0.551 0.000 1.119 39 T CB -0.216 68.937 68.868 0.476 0.000 0.900 39 T HN 0.385 nan 8.240 nan 0.000 0.503 40 K N 0.899 121.584 120.400 0.475 0.000 2.362 40 K HA -0.047 4.286 4.320 0.021 0.000 0.200 40 K C 2.306 179.051 176.600 0.243 0.000 1.046 40 K CA 1.379 57.841 56.287 0.291 0.000 0.952 40 K CB -0.437 32.114 32.500 0.085 0.000 0.753 40 K HN 0.449 nan 8.250 nan 0.000 0.466 41 T N 0.628 115.321 114.554 0.233 0.000 2.699 41 T HA -0.186 4.177 4.350 0.021 0.000 0.268 41 T C 1.460 176.141 174.700 -0.033 0.000 1.036 41 T CA 1.442 63.570 62.100 0.047 0.000 1.147 41 T CB -0.360 68.463 68.868 -0.074 0.000 0.862 41 T HN 0.303 nan 8.240 nan 0.000 0.446 42 Y N -0.512 119.831 120.300 0.072 0.000 2.583 42 Y HA 0.234 4.797 4.550 0.022 0.000 0.293 42 Y C 0.846 176.515 175.900 -0.384 0.000 1.157 42 Y CA 0.075 58.090 58.100 -0.142 0.000 1.315 42 Y CB -0.154 38.176 38.460 -0.217 0.000 1.021 42 Y HN 0.190 nan 8.280 nan 0.000 0.536 43 F N -1.984 118.033 119.950 0.112 0.000 2.881 43 F HA 0.232 4.771 4.527 0.021 0.000 0.343 43 F C 1.508 177.159 175.800 -0.248 0.000 1.233 43 F CA -0.258 57.651 58.000 -0.152 0.000 1.262 43 F CB 0.222 39.112 39.000 -0.182 0.000 0.980 43 F HN -0.213 nan 8.300 nan 0.000 0.506 44 S N -0.303 115.412 115.700 0.025 0.000 2.419 44 S HA -0.215 4.267 4.470 0.021 0.000 0.235 44 S C 2.072 176.674 174.600 0.003 0.000 1.019 44 S CA 1.632 59.841 58.200 0.015 0.000 0.982 44 S CB -0.467 62.758 63.200 0.041 0.000 0.789 44 S HN 0.617 nan 8.310 nan 0.000 0.490 45 H N 0.427 119.499 119.070 0.003 0.000 2.548 45 H HA 0.340 4.909 4.556 0.021 0.000 0.265 45 H C 0.639 175.975 175.328 0.014 0.000 0.969 45 H CA -0.003 56.045 56.048 -0.001 0.000 1.155 45 H CB -0.491 29.264 29.762 -0.012 0.000 1.394 45 H HN 0.498 nan 8.280 nan 0.000 0.570 46 I N -1.853 118.542 120.570 -0.292 0.000 2.846 46 I HA 0.372 4.554 4.170 0.021 0.000 0.307 46 I C -0.490 175.546 176.117 -0.136 0.000 1.053 46 I CA -1.387 59.810 61.300 -0.171 0.000 1.050 46 I CB 2.352 40.239 38.000 -0.188 0.000 1.239 46 I HN -0.305 nan 8.210 nan 0.000 0.439 47 D N 2.882 123.226 120.400 -0.093 0.000 2.383 47 D HA 0.165 4.818 4.640 0.021 0.000 0.252 47 D C 0.318 176.531 176.300 -0.145 0.000 1.166 47 D CA 0.161 54.103 54.000 -0.095 0.000 0.879 47 D CB 1.760 42.528 40.800 -0.053 0.000 1.164 47 D HN 0.450 nan 8.370 nan 0.000 0.462 48 V N 2.525 122.319 119.914 -0.200 0.000 3.528 48 V HA 0.020 4.152 4.120 0.021 0.000 0.294 48 V C 0.652 176.636 176.094 -0.184 0.000 1.404 48 V CA -0.100 62.004 62.300 -0.327 0.000 1.065 48 V CB 0.055 31.496 31.823 -0.637 0.000 0.904 48 V HN 0.477 nan 8.190 nan 0.000 0.435 49 S N 2.577 118.215 115.700 -0.103 0.000 2.573 49 S HA 0.021 4.504 4.470 0.021 0.000 0.297 49 S C -1.060 173.531 174.600 -0.014 0.000 1.280 49 S CA -0.455 57.715 58.200 -0.049 0.000 1.061 49 S CB 0.651 63.830 63.200 -0.035 0.000 0.812 49 S HN 0.246 nan 8.310 nan 0.000 0.500 50 P HA -0.170 nan 4.420 nan 0.000 0.216 50 P C 0.726 178.043 177.300 0.028 0.000 1.151 50 P CA 1.479 64.597 63.100 0.031 0.000 0.953 50 P CB -0.230 31.482 31.700 0.021 0.000 0.789 51 G N -0.568 108.241 108.800 0.015 0.000 2.394 51 G HA2 0.384 4.357 3.960 0.021 0.000 0.298 51 G HA3 0.384 4.357 3.960 0.021 0.000 0.298 51 G C -0.600 174.305 174.900 0.008 0.000 1.087 51 G CA 0.181 45.289 45.100 0.014 0.000 1.035 51 G HN 0.254 nan 8.290 nan 0.000 0.420 52 S N 1.345 117.054 115.700 0.014 0.000 2.649 52 S HA 0.516 4.999 4.470 0.021 0.000 0.274 52 S C 0.986 175.598 174.600 0.020 0.000 1.176 52 S CA 0.211 58.416 58.200 0.008 0.000 0.988 52 S CB 1.214 64.410 63.200 -0.007 0.000 1.071 52 S HN 1.057 nan 8.310 nan 0.000 0.478 53 A N 3.931 126.762 122.820 0.018 0.000 1.972 53 A HA -0.094 4.239 4.320 0.021 0.000 0.219 53 A C 1.852 179.459 177.584 0.039 0.000 1.169 53 A CA 1.550 53.602 52.037 0.025 0.000 0.635 53 A CB -0.519 18.494 19.000 0.021 0.000 0.810 53 A HN 0.880 nan 8.150 nan 0.000 0.446 54 Q N -0.736 119.085 119.800 0.036 0.000 2.172 54 Q HA -0.063 4.289 4.340 0.021 0.000 0.200 54 Q C 2.053 178.102 176.000 0.081 0.000 0.964 54 Q CA 1.385 57.219 55.803 0.052 0.000 0.855 54 Q CB -0.220 28.532 28.738 0.025 0.000 0.918 54 Q HN 0.503 nan 8.270 nan 0.000 0.444 55 V N 1.173 121.125 119.914 0.063 0.000 2.453 55 V HA -0.231 3.901 4.120 0.021 0.000 0.247 55 V C 2.232 178.392 176.094 0.110 0.000 1.048 55 V CA 1.679 64.041 62.300 0.104 0.000 1.049 55 V CB -0.374 31.512 31.823 0.105 0.000 0.672 55 V HN 0.286 nan 8.190 nan 0.000 0.457 56 K N 0.421 120.864 120.400 0.072 0.000 2.057 56 K HA -0.166 4.167 4.320 0.021 0.000 0.207 56 K C 2.127 178.762 176.600 0.057 0.000 1.049 56 K CA 1.623 57.941 56.287 0.051 0.000 0.931 56 K CB -0.294 32.225 32.500 0.031 0.000 0.714 56 K HN 0.426 nan 8.250 nan 0.000 0.440 57 A N -0.065 122.802 122.820 0.079 0.000 1.929 57 A HA -0.168 4.165 4.320 0.021 0.000 0.216 57 A C 1.911 179.571 177.584 0.126 0.000 1.176 57 A CA 1.673 53.762 52.037 0.088 0.000 0.628 57 A CB -0.786 18.268 19.000 0.091 0.000 0.816 57 A HN 0.548 nan 8.150 nan 0.000 0.444 58 H N -0.209 118.904 119.070 0.071 0.000 2.423 58 H HA 0.018 4.588 4.556 0.024 0.000 0.297 58 H C 2.089 177.468 175.328 0.085 0.000 1.075 58 H CA 1.481 57.589 56.048 0.100 0.000 1.342 58 H CB -0.410 29.428 29.762 0.127 0.000 1.395 58 H HN 0.348 nan 8.280 nan 0.000 0.530 59 G N 0.499 109.312 108.800 0.022 0.000 2.422 59 G HA2 -0.268 3.705 3.960 0.021 0.000 0.218 59 G HA3 -0.268 3.705 3.960 0.021 0.000 0.218 59 G C 1.724 176.604 174.900 -0.033 0.000 1.146 59 G CA 0.617 45.700 45.100 -0.028 0.000 0.769 59 G HN 0.333 nan 8.290 nan 0.000 0.547 60 K N 0.739 121.133 120.400 -0.011 0.000 2.155 60 K HA -0.006 4.327 4.320 0.021 0.000 0.203 60 K C 2.372 178.975 176.600 0.005 0.000 1.052 60 K CA 0.902 57.189 56.287 0.000 0.000 0.948 60 K CB -0.179 32.325 32.500 0.008 0.000 0.728 60 K HN 0.236 nan 8.250 nan 0.000 0.448 61 K N 0.185 120.574 120.400 -0.019 0.000 2.097 61 K HA -0.063 4.270 4.320 0.021 0.000 0.205 61 K C 2.038 178.619 176.600 -0.031 0.000 1.050 61 K CA 1.025 57.303 56.287 -0.014 0.000 0.938 61 K CB 0.052 32.552 32.500 0.000 0.000 0.718 61 K HN -0.063 nan 8.250 nan 0.000 0.442 62 V N 1.236 121.084 119.914 -0.110 0.000 2.358 62 V HA -0.216 3.917 4.120 0.021 0.000 0.246 62 V C 2.287 178.422 176.094 0.070 0.000 1.047 62 V CA 1.961 64.235 62.300 -0.043 0.000 1.035 62 V CB -0.514 31.252 31.823 -0.095 0.000 0.658 62 V HN 0.338 nan 8.190 nan 0.000 0.452 63 A N -0.110 122.760 122.820 0.084 0.000 1.933 63 A HA -0.234 4.099 4.320 0.021 0.000 0.218 63 A C 1.965 179.674 177.584 0.210 0.000 1.175 63 A CA 1.970 54.114 52.037 0.178 0.000 0.628 63 A CB -0.552 18.520 19.000 0.121 0.000 0.814 63 A HN 0.530 nan 8.150 nan 0.000 0.444 64 D N 0.032 120.509 120.400 0.127 0.000 2.178 64 D HA 0.009 4.661 4.640 0.021 0.000 0.202 64 D C 2.177 178.538 176.300 0.103 0.000 0.974 64 D CA 1.327 55.395 54.000 0.114 0.000 0.841 64 D CB -0.361 40.486 40.800 0.077 0.000 0.953 64 D HN 0.426 nan 8.370 nan 0.000 0.478 65 A N 0.536 123.412 122.820 0.093 0.000 1.898 65 A HA -0.090 4.243 4.320 0.021 0.000 0.216 65 A C 2.324 179.948 177.584 0.067 0.000 1.181 65 A CA 0.805 52.886 52.037 0.074 0.000 0.620 65 A CB -0.676 18.366 19.000 0.071 0.000 0.819 65 A HN 0.197 nan 8.150 nan 0.000 0.442 66 L N -0.889 120.404 121.223 0.117 0.000 2.093 66 L HA -0.130 4.223 4.340 0.021 0.000 0.208 66 L C 3.045 179.801 176.870 -0.189 0.000 1.085 66 L CA 0.876 55.775 54.840 0.098 0.000 0.755 66 L CB -0.453 41.848 42.059 0.403 0.000 0.904 66 L HN 0.425 nan 8.230 nan 0.000 0.435 67 A N 0.049 122.854 122.820 -0.025 0.000 1.898 67 A HA -0.238 4.094 4.320 0.021 0.000 0.216 67 A C 2.399 179.931 177.584 -0.086 0.000 1.181 67 A CA 1.808 53.780 52.037 -0.108 0.000 0.620 67 A CB -0.387 18.721 19.000 0.180 0.000 0.819 67 A HN 0.302 nan 8.150 nan 0.000 0.442 68 K N -0.324 120.087 120.400 0.019 0.000 2.057 68 K HA -0.061 4.271 4.320 0.021 0.000 0.207 68 K C 2.112 178.791 176.600 0.132 0.000 1.049 68 K CA 1.133 57.479 56.287 0.099 0.000 0.931 68 K CB -0.299 32.258 32.500 0.095 0.000 0.714 68 K HN 0.364 nan 8.250 nan 0.000 0.440 69 A N 0.892 123.746 122.820 0.056 0.000 1.972 69 A HA -0.070 4.263 4.320 0.021 0.000 0.219 69 A C 2.240 179.889 177.584 0.108 0.000 1.169 69 A CA 1.697 53.792 52.037 0.096 0.000 0.635 69 A CB -0.594 18.439 19.000 0.054 0.000 0.810 69 A HN 0.465 nan 8.150 nan 0.000 0.446 70 A N -0.151 122.590 122.820 -0.133 0.000 1.969 70 A HA -0.114 4.219 4.320 0.021 0.000 0.218 70 A C 1.737 179.204 177.584 -0.194 0.000 1.169 70 A CA 1.799 53.620 52.037 -0.361 0.000 0.635 70 A CB -0.459 18.086 19.000 -0.760 0.000 0.810 70 A HN 0.426 nan 8.150 nan 0.000 0.445 71 D N -0.554 119.760 120.400 -0.143 0.000 2.117 71 D HA -0.062 4.590 4.640 0.021 0.000 0.198 71 D C 0.357 176.454 176.300 -0.339 0.000 0.982 71 D CA 1.204 55.060 54.000 -0.239 0.000 0.828 71 D CB -0.269 40.361 40.800 -0.283 0.000 0.967 71 D HN 0.661 nan 8.370 nan 0.000 0.464 72 H N -0.589 118.467 119.070 -0.023 0.000 2.533 72 H HA 0.260 4.831 4.556 0.026 0.000 0.281 72 H C 1.340 176.671 175.328 0.005 0.000 1.238 72 H CA -0.304 55.739 56.048 -0.007 0.000 1.024 72 H CB 0.331 30.092 29.762 -0.002 0.000 1.604 72 H HN -0.158 nan 8.280 nan 0.000 0.531 73 V N 0.069 120.020 119.914 0.063 0.000 2.392 73 V HA -0.271 3.862 4.120 0.021 0.000 0.249 73 V C 1.927 178.056 176.094 0.058 0.000 1.059 73 V CA 1.937 64.284 62.300 0.077 0.000 1.051 73 V CB -0.136 31.708 31.823 0.035 0.000 0.658 73 V HN 0.632 nan 8.190 nan 0.000 0.455 74 E N -0.480 119.743 120.200 0.040 0.000 2.204 74 E HA -0.142 4.221 4.350 0.021 0.000 0.194 74 E C 0.711 177.332 176.600 0.035 0.000 0.989 74 E CA 1.052 57.470 56.400 0.029 0.000 0.824 74 E CB 0.092 29.803 29.700 0.017 0.000 0.756 74 E HN 0.500 nan 8.360 nan 0.000 0.477 75 D N -0.538 119.900 120.400 0.063 0.000 2.443 75 D HA 0.147 4.800 4.640 0.021 0.000 0.281 75 D C 0.450 176.777 176.300 0.045 0.000 1.210 75 D CA -0.102 53.927 54.000 0.049 0.000 0.875 75 D CB 0.294 41.129 40.800 0.058 0.000 1.125 75 D HN -0.044 nan 8.370 nan 0.000 0.503 76 L N 2.187 123.418 121.223 0.014 0.000 2.072 76 L HA 0.064 4.417 4.340 0.021 0.000 0.205 76 L C -0.447 176.411 176.870 -0.020 0.000 1.079 76 L CA 0.771 55.607 54.840 -0.008 0.000 0.752 76 L CB -1.100 40.931 42.059 -0.047 0.000 0.906 76 L HN 0.324 nan 8.230 nan 0.000 0.436 77 P HA -0.141 nan 4.420 nan 0.000 0.218 77 P C 1.546 178.920 177.300 0.122 0.000 1.148 77 P CA 1.831 64.938 63.100 0.011 0.000 0.822 77 P CB -0.116 31.511 31.700 -0.122 0.000 0.784 78 G N 0.766 109.596 108.800 0.051 0.000 2.414 78 G HA2 -0.169 3.803 3.960 0.021 0.000 0.215 78 G HA3 -0.169 3.803 3.960 0.021 0.000 0.215 78 G C 1.814 176.694 174.900 -0.033 0.000 1.188 78 G CA 1.018 46.132 45.100 0.023 0.000 0.783 78 G HN 0.346 nan 8.290 nan 0.000 0.537 79 A N -0.111 122.656 122.820 -0.088 0.000 2.015 79 A HA 0.275 4.608 4.320 0.021 0.000 0.219 79 A C 2.086 179.623 177.584 -0.078 0.000 1.163 79 A CA 0.906 52.833 52.037 -0.182 0.000 0.646 79 A CB -0.172 18.665 19.000 -0.272 0.000 0.806 79 A HN 0.356 nan 8.150 nan 0.000 0.448 80 L N -0.166 121.050 121.223 -0.011 0.000 2.906 80 L HA 0.052 4.405 4.340 0.021 0.000 0.255 80 L C 2.140 179.048 176.870 0.064 0.000 1.166 80 L CA 0.626 55.479 54.840 0.021 0.000 0.977 80 L CB 0.239 42.305 42.059 0.010 0.000 1.313 80 L HN 0.440 nan 8.230 nan 0.000 0.549 81 S N -1.229 114.511 115.700 0.067 0.000 2.419 81 S HA -0.189 4.293 4.470 0.021 0.000 0.235 81 S C 1.807 176.397 174.600 -0.017 0.000 1.019 81 S CA 1.797 60.020 58.200 0.038 0.000 0.982 81 S CB -0.727 62.454 63.200 -0.031 0.000 0.789 81 S HN 0.435 nan 8.310 nan 0.000 0.490 82 T N 2.690 117.244 114.554 -0.001 0.000 2.867 82 T HA 0.161 4.523 4.350 0.021 0.000 0.268 82 T C 1.690 176.427 174.700 0.061 0.000 1.057 82 T CA 1.139 63.242 62.100 0.004 0.000 1.136 82 T CB -0.426 68.446 68.868 0.007 0.000 0.874 82 T HN 0.347 nan 8.240 nan 0.000 0.466 83 L N 0.675 121.963 121.223 0.108 0.000 2.270 83 L HA 0.092 4.445 4.340 0.021 0.000 0.210 83 L C 2.840 179.887 176.870 0.294 0.000 1.104 83 L CA 0.526 55.499 54.840 0.221 0.000 0.804 83 L CB -0.437 41.733 42.059 0.186 0.000 0.937 83 L HN 0.255 nan 8.230 nan 0.000 0.450 84 S N -0.062 115.747 115.700 0.183 0.000 2.402 84 S HA -0.163 4.319 4.470 0.021 0.000 0.229 84 S C 1.487 176.232 174.600 0.242 0.000 1.021 84 S CA 1.347 59.672 58.200 0.208 0.000 0.974 84 S CB -0.084 63.272 63.200 0.259 0.000 0.800 84 S HN 0.386 nan 8.310 nan 0.000 0.484 85 D N 1.277 121.759 120.400 0.136 0.000 2.144 85 D HA -0.010 4.643 4.640 0.021 0.000 0.200 85 D C 1.904 178.290 176.300 0.143 0.000 0.978 85 D CA 0.507 54.562 54.000 0.091 0.000 0.833 85 D CB -0.397 40.294 40.800 -0.182 0.000 0.961 85 D HN 0.318 nan 8.370 nan 0.000 0.470 86 L N -0.009 121.289 121.223 0.125 0.000 1.994 86 L HA -0.223 4.130 4.340 0.021 0.000 0.208 86 L C 2.075 178.973 176.870 0.047 0.000 1.071 86 L CA 1.674 56.548 54.840 0.057 0.000 0.745 86 L CB -0.148 41.926 42.059 0.026 0.000 0.892 86 L HN 0.140 nan 8.230 nan 0.000 0.431 87 H N -1.379 117.783 119.070 0.154 0.000 2.403 87 H HA 0.044 4.613 4.556 0.021 0.000 0.298 87 H C 1.927 177.348 175.328 0.155 0.000 1.059 87 H CA 1.234 57.395 56.048 0.189 0.000 1.363 87 H CB 0.106 30.046 29.762 0.296 0.000 1.410 87 H HN 0.418 nan 8.280 nan 0.000 0.528 88 A N -0.363 122.603 122.820 0.243 0.000 1.920 88 A HA 0.010 4.343 4.320 0.021 0.000 0.209 88 A C 1.552 179.146 177.584 0.016 0.000 1.229 88 A CA 0.656 52.754 52.037 0.101 0.000 0.671 88 A CB -0.223 18.799 19.000 0.036 0.000 0.886 88 A HN 0.348 nan 8.150 nan 0.000 0.461 89 H N -0.437 118.661 119.070 0.046 0.000 2.317 89 H HA 0.102 4.671 4.556 0.021 0.000 0.304 89 H C 2.057 177.395 175.328 0.017 0.000 1.067 89 H CA 1.766 57.825 56.048 0.019 0.000 1.352 89 H CB 0.106 29.864 29.762 -0.006 0.000 1.398 89 H HN 0.409 nan 8.280 nan 0.000 0.510 90 K N 0.427 120.917 120.400 0.150 0.000 2.063 90 K HA 0.041 4.374 4.320 0.021 0.000 0.204 90 K C 1.774 178.400 176.600 0.044 0.000 1.039 90 K CA 0.646 56.974 56.287 0.067 0.000 0.957 90 K CB 0.051 32.568 32.500 0.028 0.000 0.764 90 K HN 0.134 nan 8.250 nan 0.000 0.447 91 L N 0.616 121.868 121.223 0.047 0.000 2.341 91 L HA 0.080 4.433 4.340 0.021 0.000 0.214 91 L C 0.060 177.011 176.870 0.136 0.000 1.115 91 L CA 0.209 55.088 54.840 0.065 0.000 0.820 91 L CB -0.185 41.893 42.059 0.032 0.000 0.944 91 L HN 0.180 nan 8.230 nan 0.000 0.452 92 R N -0.416 120.162 120.500 0.129 0.000 3.188 92 R HA -0.136 4.217 4.340 0.021 0.000 0.247 92 R C -0.614 175.815 176.300 0.215 0.000 0.918 92 R CA 0.074 56.253 56.100 0.133 0.000 0.629 92 R CB -2.670 27.681 30.300 0.085 0.000 1.087 92 R HN 0.027 nan 8.270 nan 0.000 0.462 93 V N 0.635 120.698 119.914 0.249 0.000 2.637 93 V HA 0.013 4.146 4.120 0.021 0.000 0.296 93 V C 1.229 177.441 176.094 0.196 0.000 1.046 93 V CA -0.252 62.180 62.300 0.221 0.000 1.066 93 V CB 1.012 32.908 31.823 0.122 0.000 0.968 93 V HN 0.325 nan 8.190 nan 0.000 0.483 94 D N 5.799 126.298 120.400 0.165 0.000 2.417 94 D HA 0.100 4.753 4.640 0.021 0.000 0.250 94 D C -1.601 174.751 176.300 0.086 0.000 1.166 94 D CA -1.450 52.620 54.000 0.116 0.000 0.881 94 D CB 1.969 42.848 40.800 0.131 0.000 1.164 94 D HN 0.268 nan 8.370 nan 0.000 0.467 95 P HA -0.152 nan 4.420 nan 0.000 0.221 95 P C 1.499 178.781 177.300 -0.029 0.000 1.145 95 P CA 0.712 63.842 63.100 0.049 0.000 0.795 95 P CB 0.100 31.768 31.700 -0.055 0.000 0.775 96 V N -2.746 117.061 119.914 -0.179 0.000 2.626 96 V HA -0.221 3.912 4.120 0.021 0.000 0.252 96 V C 1.596 177.147 176.094 -0.905 0.000 1.067 96 V CA 1.942 63.941 62.300 -0.501 0.000 1.081 96 V CB -1.906 29.616 31.823 -0.503 0.000 0.686 96 V HN 0.040 nan 8.190 nan 0.000 0.468 97 N N 0.322 118.715 118.700 -0.512 0.000 2.309 97 N HA 0.000 4.753 4.740 0.021 0.000 0.182 97 N C 1.504 176.820 175.510 -0.324 0.000 1.018 97 N CA 1.633 54.447 53.050 -0.394 0.000 0.876 97 N CB -0.393 37.920 38.487 -0.289 0.000 0.972 97 N HN 0.543 nan 8.380 nan 0.000 0.434 98 F N 1.404 121.207 119.950 -0.244 0.000 2.206 98 F HA 0.021 4.560 4.527 0.020 0.000 0.298 98 F C 2.102 177.819 175.800 -0.139 0.000 1.090 98 F CA 0.867 58.776 58.000 -0.153 0.000 1.323 98 F CB 0.001 38.914 39.000 -0.145 0.000 1.028 98 F HN -0.080 nan 8.300 nan 0.000 0.492 99 K N -0.412 119.952 120.400 -0.060 0.000 2.057 99 K HA -0.155 4.177 4.320 0.021 0.000 0.207 99 K C 1.942 178.539 176.600 -0.006 0.000 1.049 99 K CA 1.371 57.615 56.287 -0.071 0.000 0.931 99 K CB -0.493 31.903 32.500 -0.173 0.000 0.714 99 K HN 0.125 nan 8.250 nan 0.000 0.440 100 F N 1.218 121.026 119.950 -0.237 0.000 2.069 100 F HA -0.200 4.340 4.527 0.020 0.000 0.298 100 F C 2.296 177.989 175.800 -0.179 0.000 1.113 100 F CA 0.799 58.510 58.000 -0.482 0.000 1.214 100 F CB -1.098 37.470 39.000 -0.720 0.000 0.978 100 F HN -0.020 nan 8.300 nan 0.000 0.474 101 L N -0.424 120.838 121.223 0.065 0.000 2.072 101 L HA -0.112 4.240 4.340 0.021 0.000 0.205 101 L C 2.392 179.304 176.870 0.072 0.000 1.079 101 L CA 1.559 56.416 54.840 0.029 0.000 0.752 101 L CB -1.126 40.896 42.059 -0.062 0.000 0.906 101 L HN -0.018 nan 8.230 nan 0.000 0.436 102 S N -1.173 114.588 115.700 0.102 0.000 2.370 102 S HA -0.276 4.207 4.470 0.021 0.000 0.226 102 S C 1.985 176.689 174.600 0.172 0.000 1.033 102 S CA 1.483 59.768 58.200 0.140 0.000 1.011 102 S CB -0.655 62.630 63.200 0.142 0.000 0.852 102 S HN 0.691 nan 8.310 nan 0.000 0.457 103 H N 0.032 119.165 119.070 0.105 0.000 2.357 103 H HA -0.082 4.488 4.556 0.022 0.000 0.301 103 H C 2.044 177.436 175.328 0.106 0.000 1.082 103 H CA 1.700 57.824 56.048 0.126 0.000 1.342 103 H CB -0.355 29.502 29.762 0.157 0.000 1.389 103 H HN 0.408 nan 8.280 nan 0.000 0.511 104 C N 0.902 120.187 119.300 -0.025 0.000 2.419 104 C HA -0.098 4.375 4.460 0.021 0.000 0.281 104 C C 2.861 177.784 174.990 -0.110 0.000 1.336 104 C CA 0.316 59.278 59.018 -0.094 0.000 1.770 104 C CB -1.072 26.693 27.740 0.041 0.000 1.929 104 C HN 0.509 nan 8.230 nan 0.000 0.509 105 L N 0.552 121.749 121.223 -0.045 0.000 2.072 105 L HA 0.042 4.395 4.340 0.021 0.000 0.205 105 L C 2.229 179.040 176.870 -0.098 0.000 1.079 105 L CA 1.714 56.536 54.840 -0.030 0.000 0.752 105 L CB -0.988 41.110 42.059 0.065 0.000 0.906 105 L HN 0.288 nan 8.230 nan 0.000 0.436 106 L N -1.850 119.325 121.223 -0.080 0.000 2.201 106 L HA -0.154 4.199 4.340 0.021 0.000 0.212 106 L C 2.355 178.985 176.870 -0.400 0.000 1.105 106 L CA 0.455 55.212 54.840 -0.139 0.000 0.775 106 L CB -0.495 41.594 42.059 0.051 0.000 0.913 106 L HN 0.071 nan 8.230 nan 0.000 0.440 107 V N -0.656 119.043 119.914 -0.359 0.000 2.358 107 V HA -0.251 3.882 4.120 0.021 0.000 0.246 107 V C 2.524 178.417 176.094 -0.335 0.000 1.047 107 V CA 2.243 64.326 62.300 -0.363 0.000 1.035 107 V CB -0.690 30.930 31.823 -0.340 0.000 0.658 107 V HN 0.464 nan 8.190 nan 0.000 0.452 108 T N 0.507 114.904 114.554 -0.261 0.000 2.674 108 T HA -0.166 4.197 4.350 0.021 0.000 0.265 108 T C 1.914 176.446 174.700 -0.280 0.000 1.039 108 T CA 1.456 63.447 62.100 -0.182 0.000 1.150 108 T CB -0.373 68.423 68.868 -0.120 0.000 0.864 108 T HN 0.152 nan 8.240 nan 0.000 0.427 109 L N 1.333 122.296 121.223 -0.433 0.000 2.042 109 L HA -0.028 4.325 4.340 0.021 0.000 0.210 109 L C 2.788 179.310 176.870 -0.579 0.000 1.076 109 L CA 1.635 56.169 54.840 -0.510 0.000 0.749 109 L CB -1.356 40.434 42.059 -0.449 0.000 0.893 109 L HN 0.288 nan 8.230 nan 0.000 0.432 110 A N -2.131 120.133 122.820 -0.926 0.000 2.019 110 A HA -0.213 4.120 4.320 0.021 0.000 0.219 110 A C 2.391 179.740 177.584 -0.392 0.000 1.164 110 A CA 1.701 53.254 52.037 -0.806 0.000 0.644 110 A CB -1.069 17.413 19.000 -0.862 0.000 0.805 110 A HN 0.555 nan 8.150 nan 0.000 0.449 111 C N -1.833 117.250 119.300 -0.361 0.000 2.485 111 C HA 0.081 4.554 4.460 0.021 0.000 0.277 111 C C 2.263 176.958 174.990 -0.492 0.000 1.376 111 C CA 0.694 59.488 59.018 -0.372 0.000 1.759 111 C CB -1.196 26.316 27.740 -0.380 0.000 1.970 111 C HN 0.677 nan 8.230 nan 0.000 0.509 112 H N -2.071 116.805 119.070 -0.324 0.000 2.681 112 H HA 0.148 4.717 4.556 0.023 0.000 0.268 112 H C 0.277 175.271 175.328 -0.556 0.000 0.967 112 H CA 0.664 56.474 56.048 -0.397 0.000 1.233 112 H CB 0.226 29.699 29.762 -0.481 0.000 1.445 112 H HN 0.539 nan 8.280 nan 0.000 0.494 113 H N 1.145 120.116 119.070 -0.165 0.000 2.386 113 H HA 0.146 4.714 4.556 0.021 0.000 0.232 113 H C -1.900 173.398 175.328 -0.050 0.000 1.416 113 H CA -1.402 54.582 56.048 -0.107 0.000 1.285 113 H CB 1.346 31.038 29.762 -0.117 0.000 1.625 113 H HN 0.306 nan 8.280 nan 0.000 0.521 114 P HA -0.028 nan 4.420 nan 0.000 0.229 114 P C 1.681 179.027 177.300 0.075 0.000 1.160 114 P CA 0.675 63.796 63.100 0.036 0.000 0.777 114 P CB 0.232 31.912 31.700 -0.033 0.000 0.814 115 G N 0.516 109.349 108.800 0.055 0.000 2.403 115 G HA2 -0.155 3.818 3.960 0.021 0.000 0.216 115 G HA3 -0.155 3.818 3.960 0.021 0.000 0.216 115 G C 1.217 176.161 174.900 0.074 0.000 1.154 115 G CA 0.532 45.663 45.100 0.052 0.000 0.784 115 G HN 0.182 nan 8.290 nan 0.000 0.538 116 D N -0.209 120.255 120.400 0.107 0.000 2.249 116 D HA -0.013 4.639 4.640 0.021 0.000 0.205 116 D C 0.343 176.715 176.300 0.120 0.000 0.962 116 D CA -0.043 54.015 54.000 0.097 0.000 0.860 116 D CB 0.037 40.891 40.800 0.090 0.000 0.955 116 D HN 0.233 nan 8.370 nan 0.000 0.505 117 F N 3.260 123.208 119.950 -0.004 0.000 2.678 117 F HA 0.047 4.585 4.527 0.018 0.000 0.358 117 F C 0.781 176.593 175.800 0.019 0.000 1.256 117 F CA -0.369 57.624 58.000 -0.011 0.000 1.278 117 F CB -0.483 38.491 39.000 -0.045 0.000 1.681 117 F HN -0.279 nan 8.300 nan 0.000 0.661 118 T N 1.518 116.009 114.554 -0.106 0.000 2.899 118 T HA 0.304 4.667 4.350 0.021 0.000 0.284 118 T C -1.613 172.989 174.700 -0.165 0.000 1.004 118 T CA -1.911 60.139 62.100 -0.084 0.000 1.043 118 T CB 1.519 70.361 68.868 -0.045 0.000 1.013 118 T HN 0.094 nan 8.240 nan 0.000 0.518 119 P HA -0.122 nan 4.420 nan 0.000 0.217 119 P C 1.596 178.831 177.300 -0.108 0.000 1.151 119 P CA 1.647 64.698 63.100 -0.081 0.000 0.849 119 P CB -0.266 31.406 31.700 -0.047 0.000 0.787 120 A N -1.487 121.281 122.820 -0.087 0.000 1.930 120 A HA -0.169 4.164 4.320 0.021 0.000 0.217 120 A C 2.188 179.724 177.584 -0.079 0.000 1.175 120 A CA 1.861 53.855 52.037 -0.071 0.000 0.627 120 A CB -1.243 17.728 19.000 -0.048 0.000 0.815 120 A HN 0.120 nan 8.150 nan 0.000 0.443 121 M N -0.752 118.777 119.600 -0.119 0.000 2.077 121 M HA -0.087 4.406 4.480 0.021 0.000 0.261 121 M C 1.888 178.087 176.300 -0.168 0.000 1.070 121 M CA 2.346 57.566 55.300 -0.133 0.000 1.125 121 M CB -1.079 31.426 32.600 -0.158 0.000 1.339 121 M HN 0.640 nan 8.290 nan 0.000 0.409 122 H N -0.493 118.243 119.070 -0.557 0.000 2.292 122 H HA -0.245 4.324 4.556 0.021 0.000 0.292 122 H C 1.774 177.008 175.328 -0.158 0.000 1.100 122 H CA 1.832 57.543 56.048 -0.562 0.000 1.238 122 H CB -0.061 29.330 29.762 -0.619 0.000 1.355 122 H HN 0.520 nan 8.280 nan 0.000 0.484 123 A N 0.103 122.907 122.820 -0.025 0.000 1.873 123 A HA -0.231 4.102 4.320 0.021 0.000 0.218 123 A C 2.637 180.251 177.584 0.049 0.000 1.193 123 A CA 2.182 54.200 52.037 -0.031 0.000 0.629 123 A CB -1.033 17.926 19.000 -0.069 0.000 0.826 123 A HN 0.554 nan 8.150 nan 0.000 0.447 124 S N -0.102 115.621 115.700 0.039 0.000 2.370 124 S HA -0.119 4.364 4.470 0.021 0.000 0.226 124 S C 1.803 176.492 174.600 0.148 0.000 1.033 124 S CA 1.572 59.812 58.200 0.068 0.000 1.011 124 S CB -0.487 62.731 63.200 0.030 0.000 0.852 124 S HN 0.487 nan 8.310 nan 0.000 0.457 125 L N 1.228 122.558 121.223 0.178 0.000 2.093 125 L HA -0.097 4.255 4.340 0.021 0.000 0.208 125 L C 2.490 179.574 176.870 0.355 0.000 1.085 125 L CA 1.196 56.220 54.840 0.308 0.000 0.755 125 L CB -0.482 41.760 42.059 0.305 0.000 0.904 125 L HN 0.351 nan 8.230 nan 0.000 0.435 126 D N 0.388 120.958 120.400 0.284 0.000 2.123 126 D HA -0.169 4.484 4.640 0.021 0.000 0.200 126 D C 2.022 178.427 176.300 0.175 0.000 0.976 126 D CA 0.989 55.139 54.000 0.250 0.000 0.831 126 D CB 0.287 41.233 40.800 0.244 0.000 0.974 126 D HN 0.227 nan 8.370 nan 0.000 0.469 127 K N -0.085 120.405 120.400 0.150 0.000 2.057 127 K HA -0.149 4.184 4.320 0.021 0.000 0.207 127 K C 2.174 178.852 176.600 0.129 0.000 1.049 127 K CA 0.613 56.964 56.287 0.107 0.000 0.931 127 K CB -0.425 32.126 32.500 0.086 0.000 0.714 127 K HN 0.169 nan 8.250 nan 0.000 0.440 128 F N 2.262 122.237 119.950 0.042 0.000 2.046 128 F HA -0.223 4.321 4.527 0.028 0.000 0.297 128 F C 1.930 177.745 175.800 0.024 0.000 1.123 128 F CA 1.496 59.509 58.000 0.022 0.000 1.199 128 F CB -0.544 38.480 39.000 0.040 0.000 0.972 128 F HN -0.113 nan 8.300 nan 0.000 0.474 129 L N -0.122 121.087 121.223 -0.022 0.000 2.131 129 L HA -0.196 4.157 4.340 0.021 0.000 0.210 129 L C 2.728 179.533 176.870 -0.108 0.000 1.092 129 L CA 1.019 55.790 54.840 -0.115 0.000 0.759 129 L CB -1.205 40.924 42.059 0.117 0.000 0.903 129 L HN 0.323 nan 8.230 nan 0.000 0.435 130 A N 0.235 123.027 122.820 -0.048 0.000 1.873 130 A HA -0.183 4.150 4.320 0.021 0.000 0.215 130 A C 2.514 180.021 177.584 -0.127 0.000 1.186 130 A CA 1.921 53.922 52.037 -0.060 0.000 0.616 130 A CB -0.598 18.391 19.000 -0.018 0.000 0.823 130 A HN 0.493 nan 8.150 nan 0.000 0.442 131 S N -0.397 115.218 115.700 -0.141 0.000 2.428 131 S HA -0.056 4.427 4.470 0.021 0.000 0.230 131 S C 1.684 176.140 174.600 -0.240 0.000 1.014 131 S CA 1.117 59.218 58.200 -0.165 0.000 0.957 131 S CB -0.651 62.483 63.200 -0.111 0.000 0.784 131 S HN 0.219 nan 8.310 nan 0.000 0.499 132 V N 2.165 121.871 119.914 -0.347 0.000 2.358 132 V HA -0.136 3.997 4.120 0.021 0.000 0.246 132 V C 2.772 178.691 176.094 -0.292 0.000 1.047 132 V CA 2.022 64.100 62.300 -0.369 0.000 1.035 132 V CB -1.097 30.388 31.823 -0.563 0.000 0.658 132 V HN 0.509 nan 8.190 nan 0.000 0.452 133 S N -0.369 115.171 115.700 -0.266 0.000 2.368 133 S HA -0.208 4.275 4.470 0.021 0.000 0.225 133 S C 2.110 176.426 174.600 -0.474 0.000 1.030 133 S CA 1.977 59.951 58.200 -0.377 0.000 0.999 133 S CB -0.397 62.685 63.200 -0.197 0.000 0.844 133 S HN 0.675 nan 8.310 nan 0.000 0.459 134 T N 1.998 116.368 114.554 -0.307 0.000 2.708 134 T HA -0.071 4.292 4.350 0.021 0.000 0.266 134 T C 1.928 176.467 174.700 -0.268 0.000 1.037 134 T CA 1.316 63.258 62.100 -0.263 0.000 1.146 134 T CB -0.407 68.345 68.868 -0.193 0.000 0.865 134 T HN 0.183 nan 8.240 nan 0.000 0.435 135 V N 1.652 121.413 119.914 -0.256 0.000 2.343 135 V HA -0.099 4.034 4.120 0.021 0.000 0.247 135 V C 2.526 178.538 176.094 -0.137 0.000 1.051 135 V CA 1.223 63.392 62.300 -0.217 0.000 1.036 135 V CB -0.564 31.150 31.823 -0.182 0.000 0.654 135 V HN 0.404 nan 8.190 nan 0.000 0.451 136 L N 0.847 121.919 121.223 -0.252 0.000 2.093 136 L HA -0.094 4.259 4.340 0.021 0.000 0.208 136 L C 2.517 179.215 176.870 -0.286 0.000 1.085 136 L CA 2.549 57.231 54.840 -0.263 0.000 0.755 136 L CB -1.514 40.289 42.059 -0.427 0.000 0.904 136 L HN 0.642 nan 8.230 nan 0.000 0.435 137 T N -5.003 109.264 114.554 -0.478 0.000 3.169 137 T HA -0.012 4.351 4.350 0.021 0.000 0.250 137 T C 1.621 176.234 174.700 -0.144 0.000 1.111 137 T CA 0.683 62.584 62.100 -0.331 0.000 1.010 137 T CB 0.009 68.628 68.868 -0.416 0.000 0.984 137 T HN 0.259 nan 8.240 nan 0.000 0.537 138 S N 0.485 116.140 115.700 -0.076 0.000 2.520 138 S HA 0.246 4.729 4.470 0.021 0.000 0.219 138 S C 0.391 175.032 174.600 0.067 0.000 1.028 138 S CA -0.268 57.913 58.200 -0.031 0.000 0.921 138 S CB -0.350 62.784 63.200 -0.109 0.000 0.844 138 S HN 0.524 nan 8.310 nan 0.000 0.495 139 K N 0.610 121.119 120.400 0.180 0.000 6.451 139 K HA -0.204 4.129 4.320 0.021 0.000 0.695 139 K C -1.118 175.628 176.600 0.243 0.000 1.739 139 K CA 0.832 57.155 56.287 0.060 0.000 1.661 139 K CB -1.386 30.979 32.500 -0.224 0.000 1.886 139 K HN 0.799 nan 8.250 nan 0.000 0.334 140 Y N 1.438 121.793 120.300 0.092 0.000 2.810 140 Y HA 0.498 5.060 4.550 0.020 0.000 0.244 140 Y C -0.235 175.712 175.900 0.077 0.000 1.092 140 Y CA -0.891 57.244 58.100 0.057 0.000 1.130 140 Y CB 0.212 38.684 38.460 0.019 0.000 1.219 140 Y HN 0.384 nan 8.280 nan 0.000 0.616 141 R N 0.000 120.489 120.500 -0.018 0.000 2.786 141 R HA 0.000 4.353 4.340 0.021 0.000 0.208 141 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 141 R CB 0.000 30.139 30.300 -0.269 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535