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 2qbb_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 M N 2.248 121.842 119.600 -0.009 0.000 3.300 2 M HA 0.215 4.695 4.480 -0.000 0.000 0.237 2 M C 1.179 177.471 176.300 -0.012 0.000 1.613 2 M CA 0.366 55.659 55.300 -0.011 0.000 1.690 2 M CB -1.048 31.546 32.600 -0.010 0.000 1.288 2 M HN 0.621 nan 8.290 nan 0.000 0.520 3 Q N -0.031 119.761 119.800 -0.014 0.000 2.354 3 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 3 Q C -0.100 175.889 176.000 -0.018 0.000 0.933 3 Q CA 0.554 56.349 55.803 -0.014 0.000 0.901 3 Q CB 0.474 29.203 28.738 -0.014 0.000 1.007 3 Q HN 0.540 nan 8.270 nan 0.000 0.495 4 D N 0.170 120.557 120.400 -0.023 0.000 2.402 4 D HA 0.117 4.757 4.640 -0.000 0.000 0.252 4 D C -1.936 174.345 176.300 -0.030 0.000 1.294 4 D CA -2.058 51.924 54.000 -0.029 0.000 0.948 4 D CB 1.576 42.355 40.800 -0.036 0.000 1.202 4 D HN -0.173 nan 8.370 nan 0.000 0.561 5 P HA -0.102 nan 4.420 nan 0.000 0.216 5 P C 1.780 179.057 177.300 -0.037 0.000 1.153 5 P CA 0.284 63.367 63.100 -0.028 0.000 0.844 5 P CB 0.701 32.386 31.700 -0.024 0.000 0.787 6 I N 1.128 121.672 120.570 -0.045 0.000 2.091 6 I HA -0.247 3.923 4.170 -0.000 0.000 0.239 6 I C 2.681 178.762 176.117 -0.059 0.000 1.061 6 I CA 1.714 62.980 61.300 -0.056 0.000 1.317 6 I CB -2.005 35.956 38.000 -0.065 0.000 1.031 6 I HN -0.050 nan 8.210 nan 0.000 0.401 7 A N 0.523 123.308 122.820 -0.059 0.000 1.927 7 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 7 A C 2.226 179.780 177.584 -0.050 0.000 1.185 7 A CA 2.384 54.385 52.037 -0.059 0.000 0.639 7 A CB -0.960 18.008 19.000 -0.054 0.000 0.820 7 A HN 0.561 nan 8.150 nan 0.000 0.451 8 D N -0.807 119.569 120.400 -0.041 0.000 2.092 8 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 8 D C 1.970 178.249 176.300 -0.035 0.000 0.994 8 D CA 1.848 55.828 54.000 -0.033 0.000 0.828 8 D CB -0.258 40.527 40.800 -0.026 0.000 0.963 8 D HN 0.495 nan 8.370 nan 0.000 0.450 9 M N 0.309 119.885 119.600 -0.041 0.000 2.080 9 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 9 M C 2.342 178.609 176.300 -0.054 0.000 1.068 9 M CA 1.287 56.560 55.300 -0.046 0.000 1.109 9 M CB -0.094 32.472 32.600 -0.058 0.000 1.342 9 M HN 0.055 nan 8.290 nan 0.000 0.405 10 L N -0.393 120.792 121.223 -0.063 0.000 1.994 10 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 10 L C 2.711 179.545 176.870 -0.060 0.000 1.071 10 L CA 1.996 56.792 54.840 -0.073 0.000 0.745 10 L CB -1.717 40.292 42.059 -0.083 0.000 0.892 10 L HN 0.466 nan 8.230 nan 0.000 0.431 11 T N -2.149 112.375 114.554 -0.050 0.000 2.720 11 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 11 T C 2.027 176.710 174.700 -0.027 0.000 1.037 11 T CA 1.226 63.304 62.100 -0.038 0.000 1.144 11 T CB -0.401 68.448 68.868 -0.032 0.000 0.864 11 T HN 0.187 nan 8.240 nan 0.000 0.444 12 R N 0.428 120.913 120.500 -0.024 0.000 2.105 12 R HA 0.056 4.396 4.340 -0.000 0.000 0.239 12 R C 2.526 178.820 176.300 -0.010 0.000 1.135 12 R CA 1.580 57.672 56.100 -0.012 0.000 0.967 12 R CB -0.562 29.732 30.300 -0.010 0.000 0.861 12 R HN 0.497 nan 8.270 nan 0.000 0.442 13 I N 0.487 121.042 120.570 -0.024 0.000 2.113 13 I HA -0.342 3.828 4.170 -0.000 0.000 0.238 13 I C 2.642 178.744 176.117 -0.025 0.000 1.070 13 I CA 1.656 62.940 61.300 -0.027 0.000 1.332 13 I CB -0.343 37.626 38.000 -0.053 0.000 1.044 13 I HN 0.241 nan 8.210 nan 0.000 0.402 14 R N 1.076 121.556 120.500 -0.033 0.000 2.081 14 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 14 R C 1.909 178.209 176.300 0.001 0.000 1.131 14 R CA 1.787 57.873 56.100 -0.024 0.000 0.960 14 R CB -0.730 29.552 30.300 -0.031 0.000 0.856 14 R HN 0.323 nan 8.270 nan 0.000 0.436 15 N N 0.576 119.277 118.700 0.002 0.000 2.205 15 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 15 N C 1.770 177.299 175.510 0.032 0.000 1.015 15 N CA 1.665 54.723 53.050 0.014 0.000 0.862 15 N CB -0.256 38.235 38.487 0.008 0.000 0.986 15 N HN 0.564 nan 8.380 nan 0.000 0.429 16 G N 0.899 109.722 108.800 0.038 0.000 2.395 16 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.214 16 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.214 16 G C 1.406 176.377 174.900 0.119 0.000 1.177 16 G CA 0.129 45.272 45.100 0.072 0.000 0.794 16 G HN 0.204 nan 8.290 nan 0.000 0.532 17 Q N 0.550 120.403 119.800 0.087 0.000 2.217 17 Q HA -0.163 4.177 4.340 -0.000 0.000 0.209 17 Q C 2.790 178.895 176.000 0.176 0.000 0.988 17 Q CA 1.570 57.442 55.803 0.116 0.000 0.878 17 Q CB -0.404 28.331 28.738 -0.006 0.000 0.909 17 Q HN 0.496 nan 8.270 nan 0.000 0.424 18 A N 0.291 123.173 122.820 0.104 0.000 1.935 18 A HA 0.169 4.489 4.320 -0.000 0.000 0.214 18 A C 2.046 179.677 177.584 0.079 0.000 1.178 18 A CA 1.099 53.186 52.037 0.083 0.000 0.640 18 A CB -0.161 18.869 19.000 0.049 0.000 0.825 18 A HN 0.299 nan 8.150 nan 0.000 0.447 19 A N -0.485 122.381 122.820 0.077 0.000 2.278 19 A HA 0.201 4.521 4.320 -0.000 0.000 0.212 19 A C 0.685 178.304 177.584 0.059 0.000 1.213 19 A CA 0.467 52.538 52.037 0.057 0.000 0.840 19 A CB -0.495 18.532 19.000 0.046 0.000 0.866 19 A HN 0.502 nan 8.150 nan 0.000 0.489 20 N N -0.314 118.448 118.700 0.103 0.000 2.708 20 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 20 N C -0.616 174.914 175.510 0.033 0.000 1.123 20 N CA 1.093 54.166 53.050 0.039 0.000 0.739 20 N CB -1.106 37.337 38.487 -0.073 0.000 1.113 20 N HN 0.520 nan 8.380 nan 0.000 0.561 21 K N 0.659 121.130 120.400 0.118 0.000 2.448 21 K HA 0.215 4.535 4.320 -0.000 0.000 0.278 21 K C 1.511 178.198 176.600 0.146 0.000 1.009 21 K CA 0.659 57.005 56.287 0.099 0.000 0.995 21 K CB 0.579 33.136 32.500 0.093 0.000 0.917 21 K HN 0.231 nan 8.250 nan 0.000 0.481 22 A N 3.159 126.031 122.820 0.088 0.000 1.859 22 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 22 A C 1.104 178.782 177.584 0.156 0.000 1.198 22 A CA 2.325 54.426 52.037 0.107 0.000 0.629 22 A CB -0.193 18.842 19.000 0.059 0.000 0.830 22 A HN 0.819 nan 8.150 nan 0.000 0.446 23 A N -3.040 119.847 122.820 0.111 0.000 3.886 23 A HA 0.741 5.061 4.320 -0.000 0.000 0.217 23 A C -0.684 176.948 177.584 0.079 0.000 0.876 23 A CA 0.249 52.346 52.037 0.101 0.000 0.726 23 A CB 0.586 19.637 19.000 0.086 0.000 1.479 23 A HN 1.645 nan 8.150 nan 0.000 0.792 24 V N -0.242 119.710 119.914 0.065 0.000 3.036 24 V HA 0.574 4.694 4.120 -0.000 0.000 0.280 24 V C -0.843 175.278 176.094 0.044 0.000 1.497 24 V CA 0.338 62.667 62.300 0.048 0.000 0.982 24 V CB 1.793 33.640 31.823 0.039 0.000 1.171 24 V HN 1.735 nan 8.190 nan 0.000 0.444 25 T N 4.070 118.645 114.554 0.035 0.000 2.905 25 T HA 0.976 5.326 4.350 -0.000 0.000 0.283 25 T C -0.348 174.365 174.700 0.022 0.000 1.031 25 T CA -0.306 61.814 62.100 0.032 0.000 1.002 25 T CB 1.882 70.768 68.868 0.031 0.000 1.200 25 T HN 2.003 nan 8.240 nan 0.000 0.560 26 M N -2.359 117.253 119.600 0.020 0.000 3.070 26 M HA 0.342 4.822 4.480 -0.000 0.000 0.244 26 M C -3.363 172.945 176.300 0.012 0.000 0.841 26 M CA -1.533 53.774 55.300 0.011 0.000 0.809 26 M CB 0.921 33.523 32.600 0.003 0.000 1.604 26 M HN 0.397 nan 8.290 nan 0.000 0.582 27 P HA 0.133 nan 4.420 nan 0.000 0.270 27 P C -0.141 177.162 177.300 0.006 0.000 1.242 27 P CA 0.365 63.470 63.100 0.008 0.000 0.768 27 P CB 0.918 32.621 31.700 0.004 0.000 0.820 28 S N 3.054 118.762 115.700 0.013 0.000 2.641 28 S HA 0.615 5.085 4.470 -0.000 0.000 0.261 28 S C 0.155 174.758 174.600 0.006 0.000 1.257 28 S CA -0.149 58.057 58.200 0.011 0.000 0.983 28 S CB 0.248 63.466 63.200 0.030 0.000 0.990 28 S HN 0.715 nan 8.310 nan 0.000 0.572 29 S N -1.001 114.700 115.700 0.002 0.000 2.622 29 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 29 S C 0.265 174.864 174.600 -0.003 0.000 1.112 29 S CA -0.704 57.497 58.200 0.000 0.000 0.837 29 S CB 1.038 64.234 63.200 -0.006 0.000 1.082 29 S HN 0.858 nan 8.310 nan 0.000 0.456 30 K N -0.292 120.109 120.400 0.002 0.000 2.013 30 K HA -0.236 4.084 4.320 -0.000 0.000 0.225 30 K C 1.841 178.435 176.600 -0.010 0.000 1.056 30 K CA 2.302 58.590 56.287 0.002 0.000 0.971 30 K CB -0.526 31.976 32.500 0.004 0.000 0.731 30 K HN 0.554 nan 8.250 nan 0.000 0.450 31 L N 1.754 122.967 121.223 -0.017 0.000 1.989 31 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 31 L C 2.153 178.992 176.870 -0.050 0.000 1.071 31 L CA 1.854 56.676 54.840 -0.030 0.000 0.749 31 L CB -0.496 41.545 42.059 -0.029 0.000 0.890 31 L HN 0.181 nan 8.230 nan 0.000 0.431 32 K N -1.116 119.254 120.400 -0.050 0.000 2.089 32 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 32 K C 1.895 178.427 176.600 -0.113 0.000 1.048 32 K CA 1.923 58.167 56.287 -0.071 0.000 0.926 32 K CB -0.495 31.974 32.500 -0.052 0.000 0.714 32 K HN 0.299 nan 8.250 nan 0.000 0.448 33 V N 1.167 121.027 119.914 -0.090 0.000 2.237 33 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 33 V C 2.420 178.409 176.094 -0.176 0.000 1.046 33 V CA 2.007 64.229 62.300 -0.131 0.000 1.007 33 V CB -0.894 30.925 31.823 -0.006 0.000 0.638 33 V HN 0.380 nan 8.190 nan 0.000 0.445 34 A N 0.266 123.036 122.820 -0.083 0.000 1.884 34 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 34 A C 2.190 179.715 177.584 -0.099 0.000 1.197 34 A CA 2.514 54.514 52.037 -0.062 0.000 0.637 34 A CB -0.727 18.255 19.000 -0.030 0.000 0.827 34 A HN 0.527 nan 8.150 nan 0.000 0.450 35 I N -0.418 120.086 120.570 -0.109 0.000 2.127 35 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 35 I C 3.006 179.025 176.117 -0.164 0.000 1.075 35 I CA 1.264 62.498 61.300 -0.110 0.000 1.334 35 I CB -0.604 37.335 38.000 -0.102 0.000 1.040 35 I HN 0.378 nan 8.210 nan 0.000 0.405 36 A N 0.625 123.284 122.820 -0.269 0.000 1.986 36 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 36 A C 2.123 179.403 177.584 -0.508 0.000 1.171 36 A CA 2.353 54.140 52.037 -0.416 0.000 0.640 36 A CB -1.219 17.407 19.000 -0.624 0.000 0.811 36 A HN 0.602 nan 8.150 nan 0.000 0.451 37 N N -0.138 118.278 118.700 -0.474 0.000 2.039 37 N HA -0.159 4.581 4.740 -0.000 0.000 0.193 37 N C 1.649 177.159 175.510 -0.000 0.000 1.044 37 N CA 1.973 54.922 53.050 -0.168 0.000 0.847 37 N CB -0.160 38.327 38.487 0.001 0.000 1.030 37 N HN 0.236 nan 8.380 nan 0.000 0.422 38 V N 1.924 121.831 119.914 -0.011 0.000 2.453 38 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 38 V C 2.319 178.468 176.094 0.092 0.000 1.068 38 V CA 1.321 63.645 62.300 0.040 0.000 1.070 38 V CB -0.650 31.189 31.823 0.026 0.000 0.664 38 V HN 0.366 nan 8.190 nan 0.000 0.461 39 L N -0.264 120.998 121.223 0.066 0.000 2.141 39 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 39 L C 2.584 179.577 176.870 0.204 0.000 1.094 39 L CA 1.835 56.778 54.840 0.173 0.000 0.763 39 L CB -0.513 41.574 42.059 0.046 0.000 0.908 39 L HN 0.356 nan 8.230 nan 0.000 0.437 40 K N 0.053 120.536 120.400 0.137 0.000 2.044 40 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 40 K C 1.904 178.562 176.600 0.098 0.000 1.045 40 K CA 0.737 57.120 56.287 0.160 0.000 0.951 40 K CB 0.148 32.831 32.500 0.306 0.000 0.738 40 K HN 0.133 nan 8.250 nan 0.000 0.443 41 E N 0.953 121.215 120.200 0.102 0.000 2.209 41 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 41 E C 1.486 178.091 176.600 0.009 0.000 0.993 41 E CA 0.966 57.401 56.400 0.057 0.000 0.819 41 E CB 0.063 29.801 29.700 0.065 0.000 0.745 41 E HN 0.379 nan 8.360 nan 0.000 0.477 42 E N -0.321 119.887 120.200 0.013 0.000 2.447 42 E HA 0.117 4.467 4.350 -0.000 0.000 0.195 42 E C 0.715 177.119 176.600 -0.326 0.000 1.028 42 E CA 0.528 56.885 56.400 -0.071 0.000 0.876 42 E CB 0.612 30.366 29.700 0.090 0.000 0.885 42 E HN 0.295 nan 8.360 nan 0.000 0.500 43 G N 1.041 109.676 108.800 -0.275 0.000 2.742 43 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 43 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 43 G C -0.005 174.505 174.900 -0.650 0.000 1.143 43 G CA -0.096 44.769 45.100 -0.391 0.000 1.064 43 G HN 0.189 nan 8.290 nan 0.000 0.529 44 F N -0.679 119.258 119.950 -0.022 0.000 2.912 44 F HA 0.358 4.885 4.527 0.000 0.000 0.357 44 F C 1.031 176.803 175.800 -0.046 0.000 1.003 44 F CA 0.146 58.121 58.000 -0.042 0.000 1.132 44 F CB 0.562 39.536 39.000 -0.043 0.000 1.055 44 F HN 0.458 nan 8.300 nan 0.000 0.572 45 I N -3.344 117.309 120.570 0.138 0.000 2.610 45 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 45 I C 0.721 176.900 176.117 0.103 0.000 1.163 45 I CA -0.773 60.589 61.300 0.103 0.000 1.044 45 I CB 1.936 40.008 38.000 0.119 0.000 1.251 45 I HN -0.147 nan 8.210 nan 0.000 0.424 46 E N 2.543 122.797 120.200 0.090 0.000 2.045 46 E HA -0.235 4.115 4.350 -0.000 0.000 0.212 46 E C -0.077 176.578 176.600 0.091 0.000 1.039 46 E CA 2.382 58.832 56.400 0.082 0.000 0.860 46 E CB 0.047 29.798 29.700 0.085 0.000 0.776 46 E HN 0.851 nan 8.360 nan 0.000 0.467 47 D N -2.630 117.839 120.400 0.116 0.000 2.768 47 D HA 0.386 5.026 4.640 -0.000 0.000 0.327 47 D C -1.763 174.665 176.300 0.214 0.000 1.302 47 D CA -0.634 53.430 54.000 0.106 0.000 0.897 47 D CB 1.174 41.965 40.800 -0.014 0.000 1.420 47 D HN -0.011 nan 8.370 nan 0.000 0.494 48 F N -1.077 118.887 119.950 0.022 0.000 2.665 48 F HA 0.778 5.305 4.527 -0.000 0.000 0.308 48 F C -1.744 174.066 175.800 0.017 0.000 1.112 48 F CA -0.928 57.084 58.000 0.021 0.000 0.972 48 F CB 1.415 40.427 39.000 0.021 0.000 1.295 48 F HN 0.205 nan 8.300 nan 0.000 0.440 49 K N 2.369 122.834 120.400 0.108 0.000 2.581 49 K HA 0.543 4.863 4.320 -0.000 0.000 0.249 49 K C -2.069 174.598 176.600 0.112 0.000 0.966 49 K CA -0.735 55.565 56.287 0.022 0.000 0.811 49 K CB 2.139 34.617 32.500 -0.037 0.000 1.223 49 K HN 0.902 nan 8.250 nan 0.000 0.438 50 V N 4.941 124.930 119.914 0.125 0.000 2.387 50 V HA 0.312 4.432 4.120 -0.000 0.000 0.260 50 V C -0.207 175.921 176.094 0.057 0.000 1.054 50 V CA 0.333 62.695 62.300 0.104 0.000 0.967 50 V CB 0.202 32.093 31.823 0.114 0.000 1.036 50 V HN 0.842 nan 8.190 nan 0.000 0.481 51 E N 4.707 124.935 120.200 0.047 0.000 3.188 51 E HA 0.662 5.012 4.350 -0.000 0.000 0.262 51 E C 0.540 177.156 176.600 0.027 0.000 1.341 51 E CA -0.171 56.248 56.400 0.031 0.000 1.140 51 E CB 0.508 30.225 29.700 0.027 0.000 1.306 51 E HN 1.261 nan 8.360 nan 0.000 0.694 52 G N 0.807 109.619 108.800 0.020 0.000 3.000 52 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 52 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 52 G C -0.382 174.528 174.900 0.017 0.000 1.114 52 G CA -0.052 45.058 45.100 0.018 0.000 0.902 52 G HN 0.501 nan 8.290 nan 0.000 0.564 53 D N 0.386 120.794 120.400 0.013 0.000 2.278 53 D HA 0.032 4.672 4.640 -0.000 0.000 0.228 53 D C 2.532 178.839 176.300 0.012 0.000 1.020 53 D CA 1.658 55.665 54.000 0.012 0.000 0.922 53 D CB -0.343 40.463 40.800 0.010 0.000 1.051 53 D HN 0.551 nan 8.370 nan 0.000 0.452 54 T N 0.176 114.736 114.554 0.010 0.000 2.857 54 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 54 T C 0.424 175.130 174.700 0.010 0.000 1.048 54 T CA 0.765 62.871 62.100 0.009 0.000 1.139 54 T CB 0.086 68.958 68.868 0.008 0.000 0.874 54 T HN -0.163 nan 8.240 nan 0.000 0.455 55 K N 3.253 123.659 120.400 0.011 0.000 2.414 55 K HA 0.349 4.669 4.320 -0.000 0.000 0.251 55 K C -2.765 173.844 176.600 0.015 0.000 1.037 55 K CA -2.054 54.240 56.287 0.011 0.000 0.980 55 K CB 1.659 34.165 32.500 0.010 0.000 1.280 55 K HN 0.356 nan 8.250 nan 0.000 0.451 56 P HA 0.153 nan 4.420 nan 0.000 0.271 56 P C -0.367 176.947 177.300 0.024 0.000 1.216 56 P CA -0.014 63.099 63.100 0.022 0.000 0.776 56 P CB 1.317 33.031 31.700 0.024 0.000 0.881 57 E N 1.649 121.867 120.200 0.031 0.000 2.538 57 E HA 0.744 5.094 4.350 -0.000 0.000 0.232 57 E C -1.181 175.448 176.600 0.048 0.000 0.830 57 E CA -0.931 55.489 56.400 0.033 0.000 0.916 57 E CB 0.945 30.664 29.700 0.032 0.000 1.567 57 E HN 0.327 nan 8.360 nan 0.000 0.389 58 L N 1.138 122.394 121.223 0.055 0.000 2.635 58 L HA 0.238 4.578 4.340 -0.000 0.000 0.251 58 L C -1.359 175.565 176.870 0.090 0.000 1.056 58 L CA 0.008 54.898 54.840 0.083 0.000 0.936 58 L CB 0.969 43.063 42.059 0.058 0.000 1.162 58 L HN 0.478 nan 8.230 nan 0.000 0.481 59 E N 4.137 124.397 120.200 0.101 0.000 1.896 59 E HA 0.060 4.410 4.350 -0.000 0.000 0.276 59 E C -0.362 176.317 176.600 0.133 0.000 1.171 59 E CA 0.026 56.482 56.400 0.093 0.000 1.118 59 E CB 0.390 30.132 29.700 0.070 0.000 1.077 59 E HN 0.402 nan 8.360 nan 0.000 0.452 60 L N 3.373 124.668 121.223 0.120 0.000 2.283 60 L HA 0.138 4.478 4.340 -0.000 0.000 0.287 60 L C 0.258 177.194 176.870 0.109 0.000 1.073 60 L CA -0.326 54.595 54.840 0.135 0.000 0.822 60 L CB 0.663 42.764 42.059 0.070 0.000 1.186 60 L HN 0.249 nan 8.230 nan 0.000 0.436 61 T N 2.737 117.367 114.554 0.128 0.000 2.771 61 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 61 T C -0.138 174.623 174.700 0.101 0.000 0.954 61 T CA -0.876 61.292 62.100 0.114 0.000 1.045 61 T CB 0.998 69.932 68.868 0.111 0.000 0.917 61 T HN 0.270 nan 8.240 nan 0.000 0.484 62 L N 3.119 124.402 121.223 0.100 0.000 2.349 62 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 62 L C 0.617 177.469 176.870 -0.032 0.000 1.115 62 L CA 0.131 54.969 54.840 -0.004 0.000 0.820 62 L CB 0.730 42.762 42.059 -0.045 0.000 1.135 62 L HN 0.723 nan 8.230 nan 0.000 0.445 63 K N 2.440 122.742 120.400 -0.162 0.000 2.098 63 K HA 0.493 4.813 4.320 -0.000 0.000 0.258 63 K C -1.703 174.706 176.600 -0.319 0.000 0.973 63 K CA -0.542 55.704 56.287 -0.068 0.000 0.898 63 K CB 0.912 33.419 32.500 0.011 0.000 1.057 63 K HN 0.409 nan 8.250 nan 0.000 0.447 64 Y N 2.770 123.134 120.300 0.108 0.000 2.396 64 Y HA 0.166 4.716 4.550 -0.000 0.000 0.332 64 Y C 0.178 176.186 175.900 0.179 0.000 1.034 64 Y CA -1.010 57.165 58.100 0.124 0.000 1.057 64 Y CB 1.054 39.561 38.460 0.078 0.000 1.220 64 Y HN 0.593 nan 8.280 nan 0.000 0.440 65 F N 1.872 121.907 119.950 0.141 0.000 2.012 65 F HA 0.065 4.592 4.527 -0.000 0.000 0.289 65 F C 1.056 176.908 175.800 0.087 0.000 1.207 65 F CA 1.397 59.448 58.000 0.085 0.000 1.144 65 F CB -0.130 38.901 39.000 0.051 0.000 0.992 65 F HN 0.608 nan 8.300 nan 0.000 0.485 66 Q N -0.841 118.735 119.800 -0.374 0.000 3.078 66 Q HA 0.325 4.665 4.340 -0.000 0.000 0.209 66 Q C 0.865 176.788 176.000 -0.128 0.000 1.169 66 Q CA 0.001 55.538 55.803 -0.443 0.000 0.335 66 Q CB -0.629 27.711 28.738 -0.663 0.000 5.772 66 Q HN 0.430 nan 8.270 nan 0.000 0.311 67 G N 0.954 109.689 108.800 -0.109 0.000 3.353 67 G HA2 0.231 4.191 3.960 -0.000 0.000 0.247 67 G HA3 0.231 4.191 3.960 -0.000 0.000 0.247 67 G C -0.269 174.648 174.900 0.028 0.000 1.025 67 G CA 0.480 45.559 45.100 -0.036 0.000 1.863 67 G HN 0.085 nan 8.290 nan 0.000 0.635 68 K N -1.214 119.241 120.400 0.093 0.000 2.772 68 K HA 0.586 4.906 4.320 -0.000 0.000 0.292 68 K C -0.913 175.859 176.600 0.287 0.000 1.049 68 K CA -0.260 56.124 56.287 0.162 0.000 0.846 68 K CB 0.308 32.883 32.500 0.126 0.000 1.514 68 K HN 0.214 nan 8.250 nan 0.000 0.373 69 A N 0.787 123.768 122.820 0.268 0.000 2.286 69 A HA 0.449 4.769 4.320 -0.000 0.000 0.286 69 A C 0.710 178.334 177.584 0.066 0.000 1.097 69 A CA -0.224 51.894 52.037 0.135 0.000 0.821 69 A CB 0.805 19.804 19.000 -0.002 0.000 1.076 69 A HN 0.424 nan 8.150 nan 0.000 0.490 70 V N 1.184 121.086 119.914 -0.020 0.000 2.453 70 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 70 V C 0.947 177.123 176.094 0.136 0.000 1.048 70 V CA 1.339 63.689 62.300 0.083 0.000 1.049 70 V CB -0.347 31.518 31.823 0.070 0.000 0.672 70 V HN 0.540 nan 8.190 nan 0.000 0.457 71 V N 3.335 123.279 119.914 0.049 0.000 2.313 71 V HA 0.104 4.223 4.120 -0.000 0.000 0.252 71 V C 1.596 177.691 176.094 0.003 0.000 1.112 71 V CA -0.025 62.281 62.300 0.011 0.000 0.984 71 V CB 0.433 32.213 31.823 -0.071 0.000 1.157 71 V HN 0.635 nan 8.190 nan 0.000 0.493 72 E N 2.462 122.681 120.200 0.032 0.000 2.158 72 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 72 E C 0.783 177.387 176.600 0.006 0.000 0.982 72 E CA 0.660 57.079 56.400 0.032 0.000 0.823 72 E CB 0.485 30.216 29.700 0.052 0.000 0.766 72 E HN 0.537 nan 8.360 nan 0.000 0.468 73 S N -0.300 115.388 115.700 -0.020 0.000 2.592 73 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 73 S C -1.495 173.063 174.600 -0.071 0.000 1.169 73 S CA -0.852 57.330 58.200 -0.030 0.000 0.958 73 S CB 0.651 63.847 63.200 -0.007 0.000 1.095 73 S HN 0.310 nan 8.310 nan 0.000 0.471 74 I N 3.618 124.143 120.570 -0.074 0.000 2.571 74 I HA 0.573 4.743 4.170 -0.000 0.000 0.286 74 I C -1.819 174.250 176.117 -0.080 0.000 1.134 74 I CA -0.167 61.072 61.300 -0.102 0.000 1.052 74 I CB 1.719 39.630 38.000 -0.149 0.000 1.237 74 I HN 0.670 nan 8.210 nan 0.000 0.435 75 Q N 4.738 124.490 119.800 -0.080 0.000 2.456 75 Q HA 0.548 4.888 4.340 -0.000 0.000 0.283 75 Q C -0.914 174.996 176.000 -0.151 0.000 1.084 75 Q CA -0.714 55.029 55.803 -0.099 0.000 0.801 75 Q CB 2.252 30.939 28.738 -0.085 0.000 1.434 75 Q HN 0.664 nan 8.270 nan 0.000 0.419 76 R N -0.020 120.388 120.500 -0.153 0.000 2.637 76 R HA 0.524 4.864 4.340 -0.000 0.000 0.269 76 R C -0.461 175.678 176.300 -0.268 0.000 1.089 76 R CA 0.136 56.127 56.100 -0.183 0.000 1.177 76 R CB 0.373 30.592 30.300 -0.135 0.000 1.091 76 R HN 0.523 nan 8.270 nan 0.000 0.540 77 V N 0.172 119.906 119.914 -0.300 0.000 3.914 77 V HA 0.099 4.219 4.120 -0.000 0.000 0.187 77 V C 0.571 176.522 176.094 -0.238 0.000 1.258 77 V CA 0.578 62.657 62.300 -0.367 0.000 1.298 77 V CB 0.308 31.773 31.823 -0.597 0.000 1.453 77 V HN 0.792 nan 8.190 nan 0.000 0.553 78 S N 2.695 118.263 115.700 -0.220 0.000 3.544 78 S HA 0.115 4.585 4.470 -0.000 0.000 0.227 78 S C 0.763 175.269 174.600 -0.158 0.000 1.387 78 S CA -0.441 57.639 58.200 -0.199 0.000 1.182 78 S CB -1.065 61.982 63.200 -0.255 0.000 1.243 78 S HN 0.468 nan 8.310 nan 0.000 0.467 79 R N 1.446 121.868 120.500 -0.131 0.000 2.827 79 R HA 0.295 4.635 4.340 -0.000 0.000 0.269 79 R C -2.347 173.909 176.300 -0.073 0.000 1.048 79 R CA -1.265 54.777 56.100 -0.097 0.000 1.173 79 R CB -0.865 29.383 30.300 -0.086 0.000 1.070 79 R HN 0.198 nan 8.270 nan 0.000 0.498 80 P HA -0.031 nan 4.420 nan 0.000 0.274 80 P C 0.455 177.741 177.300 -0.024 0.000 1.260 80 P CA 0.538 63.618 63.100 -0.033 0.000 0.793 80 P CB 0.255 31.939 31.700 -0.026 0.000 1.048 81 G N -0.679 108.116 108.800 -0.009 0.000 2.205 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.269 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.269 81 G C 0.125 175.023 174.900 -0.003 0.000 0.977 81 G CA 0.493 45.590 45.100 -0.005 0.000 0.652 81 G HN 0.666 nan 8.290 nan 0.000 0.539 82 L N -0.162 121.056 121.223 -0.007 0.000 2.434 82 L HA 0.290 4.630 4.340 -0.000 0.000 0.255 82 L C -0.105 176.752 176.870 -0.023 0.000 1.248 82 L CA -0.568 54.269 54.840 -0.006 0.000 0.870 82 L CB -0.003 42.045 42.059 -0.018 0.000 1.029 82 L HN 0.089 nan 8.230 nan 0.000 0.514 83 R N 1.827 122.330 120.500 0.005 0.000 2.726 83 R HA 0.597 4.937 4.340 -0.000 0.000 0.272 83 R C -0.343 175.907 176.300 -0.083 0.000 1.097 83 R CA -0.250 55.813 56.100 -0.063 0.000 1.198 83 R CB 0.943 31.268 30.300 0.042 0.000 1.114 83 R HN 0.527 nan 8.270 nan 0.000 0.550 84 I N 1.534 121.923 120.570 -0.302 0.000 2.534 84 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 84 I C -1.356 174.551 176.117 -0.351 0.000 1.094 84 I CA -0.613 60.576 61.300 -0.185 0.000 1.055 84 I CB 1.492 39.415 38.000 -0.129 0.000 1.225 84 I HN 0.349 nan 8.210 nan 0.000 0.435 85 Y N 5.554 125.856 120.300 0.003 0.000 2.326 85 Y HA 0.529 5.079 4.550 -0.000 0.000 0.331 85 Y C 0.030 175.938 175.900 0.013 0.000 0.962 85 Y CA -0.985 57.120 58.100 0.007 0.000 1.167 85 Y CB 1.348 39.809 38.460 0.003 0.000 1.148 85 Y HN 0.290 nan 8.280 nan 0.000 0.463 86 K N 2.842 123.320 120.400 0.130 0.000 2.139 86 K HA 0.576 4.896 4.320 -0.000 0.000 0.243 86 K C 0.018 176.666 176.600 0.080 0.000 0.983 86 K CA -0.930 55.411 56.287 0.090 0.000 0.890 86 K CB 1.630 34.168 32.500 0.064 0.000 1.090 86 K HN 0.707 nan 8.250 nan 0.000 0.445 87 R N 0.810 121.344 120.500 0.056 0.000 2.553 87 R HA 0.168 4.508 4.340 -0.000 0.000 0.263 87 R C 1.415 177.735 176.300 0.034 0.000 1.066 87 R CA -0.513 55.613 56.100 0.043 0.000 1.135 87 R CB 0.478 30.797 30.300 0.032 0.000 1.148 87 R HN 0.609 nan 8.270 nan 0.000 0.558 88 K N 0.168 120.584 120.400 0.027 0.000 2.360 88 K HA -0.162 4.158 4.320 -0.000 0.000 0.201 88 K C 0.052 176.661 176.600 0.015 0.000 1.046 88 K CA 2.178 58.478 56.287 0.020 0.000 0.940 88 K CB -0.075 32.435 32.500 0.017 0.000 0.748 88 K HN 0.654 nan 8.250 nan 0.000 0.465 89 D N -0.585 119.824 120.400 0.015 0.000 2.469 89 D HA 0.048 4.688 4.640 -0.000 0.000 0.215 89 D C 0.919 177.226 176.300 0.012 0.000 1.154 89 D CA -0.398 53.609 54.000 0.011 0.000 0.832 89 D CB 0.591 41.397 40.800 0.009 0.000 1.008 89 D HN 0.279 nan 8.370 nan 0.000 0.506 90 E N 0.136 120.347 120.200 0.018 0.000 2.465 90 E HA 0.179 4.529 4.350 -0.000 0.000 0.209 90 E C 0.273 176.885 176.600 0.020 0.000 0.951 90 E CA -0.240 56.173 56.400 0.022 0.000 0.997 90 E CB 0.719 30.439 29.700 0.033 0.000 1.025 90 E HN 0.308 nan 8.360 nan 0.000 0.500 91 L N 4.839 126.073 121.223 0.018 0.000 2.706 91 L HA -0.013 4.327 4.340 -0.000 0.000 0.282 91 L C -1.826 175.035 176.870 -0.014 0.000 1.219 91 L CA -0.694 54.153 54.840 0.012 0.000 0.935 91 L CB -0.625 41.438 42.059 0.007 0.000 1.204 91 L HN -0.067 nan 8.230 nan 0.000 0.491 92 P HA 0.109 nan 4.420 nan 0.000 0.274 92 P C -1.008 176.196 177.300 -0.160 0.000 1.231 92 P CA -0.430 62.608 63.100 -0.102 0.000 0.790 92 P CB 0.871 32.484 31.700 -0.144 0.000 0.951 93 K N 1.428 121.732 120.400 -0.161 0.000 2.357 93 K HA 0.301 4.621 4.320 -0.000 0.000 0.251 93 K C -0.422 176.061 176.600 -0.196 0.000 1.069 93 K CA -0.783 55.417 56.287 -0.144 0.000 0.994 93 K CB 0.826 33.276 32.500 -0.084 0.000 1.411 93 K HN 0.234 nan 8.250 nan 0.000 0.450 94 V N 4.091 123.847 119.914 -0.263 0.000 2.694 94 V HA -0.122 3.998 4.120 -0.000 0.000 0.306 94 V C 1.265 177.284 176.094 -0.125 0.000 1.054 94 V CA 0.403 62.541 62.300 -0.269 0.000 1.161 94 V CB 0.280 31.952 31.823 -0.252 0.000 0.916 94 V HN 0.971 nan 8.190 nan 0.000 0.490 95 M N 4.431 123.974 119.600 -0.094 0.000 2.169 95 M HA -0.330 4.150 4.480 -0.000 0.000 0.196 95 M C 0.947 177.225 176.300 -0.037 0.000 0.355 95 M CA 0.876 56.151 55.300 -0.043 0.000 0.396 95 M CB -1.124 31.469 32.600 -0.012 0.000 1.125 95 M HN 1.714 nan 8.290 nan 0.000 0.939 96 A N -1.528 121.262 122.820 -0.050 0.000 2.869 96 A HA -0.126 4.194 4.320 -0.000 0.000 0.272 96 A C 1.969 179.532 177.584 -0.034 0.000 1.332 96 A CA 2.348 54.362 52.037 -0.039 0.000 0.939 96 A CB -2.260 16.725 19.000 -0.025 0.000 1.018 96 A HN 2.310 nan 8.150 nan 0.000 0.696 97 G N -3.081 105.696 108.800 -0.038 0.000 2.428 97 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.199 97 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.199 97 G C 0.724 175.616 174.900 -0.013 0.000 1.005 97 G CA 0.326 45.409 45.100 -0.027 0.000 0.671 97 G HN 1.038 nan 8.290 nan 0.000 0.485 98 L N 1.553 122.771 121.223 -0.007 0.000 2.551 98 L HA 0.385 4.725 4.340 -0.000 0.000 0.228 98 L C 1.673 178.570 176.870 0.046 0.000 1.153 98 L CA 0.829 55.673 54.840 0.007 0.000 0.851 98 L CB -0.375 41.688 42.059 0.006 0.000 0.959 98 L HN 0.440 nan 8.230 nan 0.000 0.451 99 G N 0.291 109.113 108.800 0.037 0.000 2.932 99 G HA2 0.716 4.676 3.960 -0.000 0.000 0.283 99 G HA3 0.716 4.676 3.960 -0.000 0.000 0.283 99 G C -0.992 173.947 174.900 0.065 0.000 1.336 99 G CA -0.530 44.616 45.100 0.076 0.000 1.056 99 G HN 0.069 nan 8.290 nan 0.000 0.522 100 I N -3.454 117.157 120.570 0.068 0.000 2.865 100 I HA 0.841 5.011 4.170 -0.000 0.000 0.302 100 I C -0.495 175.623 176.117 0.002 0.000 1.140 100 I CA -1.466 59.866 61.300 0.054 0.000 1.021 100 I CB 2.660 40.758 38.000 0.163 0.000 1.233 100 I HN 0.642 nan 8.210 nan 0.000 0.427 101 A N 5.182 128.003 122.820 0.003 0.000 2.431 101 A HA 0.637 4.957 4.320 -0.000 0.000 0.318 101 A C -0.478 177.149 177.584 0.071 0.000 1.330 101 A CA -0.606 51.468 52.037 0.061 0.000 0.804 101 A CB 0.655 19.640 19.000 -0.025 0.000 1.135 101 A HN 0.580 nan 8.150 nan 0.000 0.483 102 V N 3.134 123.087 119.914 0.064 0.000 2.434 102 V HA 0.150 4.270 4.120 -0.000 0.000 0.281 102 V C 0.193 176.300 176.094 0.023 0.000 1.005 102 V CA 0.297 62.613 62.300 0.027 0.000 1.089 102 V CB 0.317 32.137 31.823 -0.006 0.000 0.978 102 V HN 0.530 nan 8.190 nan 0.000 0.474 103 V N 4.240 124.165 119.914 0.018 0.000 2.604 103 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 103 V C 0.236 176.331 176.094 0.002 0.000 1.043 103 V CA -0.439 61.866 62.300 0.009 0.000 0.888 103 V CB 2.196 34.032 31.823 0.023 0.000 0.995 103 V HN 0.821 nan 8.190 nan 0.000 0.429 104 S N 3.730 119.425 115.700 -0.010 0.000 2.400 104 S HA 0.422 4.892 4.470 -0.000 0.000 0.295 104 S C 0.257 174.869 174.600 0.019 0.000 1.113 104 S CA -0.273 57.927 58.200 -0.001 0.000 1.064 104 S CB 0.042 63.235 63.200 -0.012 0.000 0.990 104 S HN 1.035 nan 8.310 nan 0.000 0.502 105 T N 1.703 116.271 114.554 0.023 0.000 2.936 105 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 105 T C 1.145 175.864 174.700 0.031 0.000 1.003 105 T CA -0.525 61.594 62.100 0.032 0.000 1.005 105 T CB 1.286 70.169 68.868 0.026 0.000 1.097 105 T HN 0.424 nan 8.240 nan 0.000 0.532 106 S N -0.220 115.500 115.700 0.033 0.000 2.595 106 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 106 S C 1.024 175.637 174.600 0.022 0.000 0.974 106 S CA 0.361 58.578 58.200 0.028 0.000 0.942 106 S CB -0.616 62.599 63.200 0.026 0.000 0.766 106 S HN 0.577 nan 8.310 nan 0.000 0.536 107 K N 0.682 121.095 120.400 0.020 0.000 2.469 107 K HA 0.379 4.699 4.320 -0.000 0.000 0.204 107 K C 0.583 177.193 176.600 0.017 0.000 1.047 107 K CA 0.486 56.784 56.287 0.017 0.000 1.072 107 K CB 0.734 33.243 32.500 0.016 0.000 0.863 107 K HN 0.394 nan 8.250 nan 0.000 0.530 108 G N -0.085 108.726 108.800 0.017 0.000 2.354 108 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.582 108 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.582 108 G C -1.375 173.533 174.900 0.013 0.000 1.316 108 G CA -0.962 44.148 45.100 0.016 0.000 0.995 108 G HN -0.163 nan 8.290 nan 0.000 0.573 109 V N 2.237 122.157 119.914 0.009 0.000 2.322 109 V HA 0.525 4.645 4.120 -0.000 0.000 0.258 109 V C 1.104 177.203 176.094 0.008 0.000 1.074 109 V CA 0.428 62.730 62.300 0.004 0.000 0.909 109 V CB -0.088 31.730 31.823 -0.008 0.000 1.090 109 V HN 0.827 nan 8.190 nan 0.000 0.486 110 M N 2.705 122.313 119.600 0.013 0.000 2.768 110 M HA 0.757 5.237 4.480 -0.000 0.000 0.274 110 M C 0.170 176.482 176.300 0.020 0.000 1.076 110 M CA -0.600 54.711 55.300 0.018 0.000 0.928 110 M CB 1.834 34.444 32.600 0.018 0.000 1.596 110 M HN 0.387 nan 8.290 nan 0.000 0.546 111 T N -1.753 112.816 114.554 0.024 0.000 2.943 111 T HA 0.223 4.573 4.350 -0.000 0.000 0.284 111 T C 0.788 175.499 174.700 0.019 0.000 1.015 111 T CA -0.167 61.950 62.100 0.027 0.000 1.042 111 T CB 1.091 69.981 68.868 0.037 0.000 1.055 111 T HN 0.805 nan 8.240 nan 0.000 0.500 112 D N 1.813 122.222 120.400 0.014 0.000 2.127 112 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 112 D C 1.810 178.110 176.300 0.000 0.000 1.000 112 D CA 1.028 55.029 54.000 0.003 0.000 0.839 112 D CB -0.366 40.423 40.800 -0.019 0.000 0.955 112 D HN 0.549 nan 8.370 nan 0.000 0.446 113 R N 1.671 122.169 120.500 -0.003 0.000 2.097 113 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 113 R C 2.467 178.768 176.300 0.002 0.000 1.135 113 R CA 2.049 58.147 56.100 -0.003 0.000 0.934 113 R CB -0.884 29.414 30.300 -0.003 0.000 0.846 113 R HN 0.308 nan 8.270 nan 0.000 0.431 114 A N 0.652 123.476 122.820 0.006 0.000 1.851 114 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 114 A C 2.464 180.053 177.584 0.009 0.000 1.195 114 A CA 2.364 54.406 52.037 0.008 0.000 0.622 114 A CB -1.116 17.891 19.000 0.012 0.000 0.831 114 A HN 0.555 nan 8.150 nan 0.000 0.444 115 A N -0.470 122.356 122.820 0.011 0.000 1.892 115 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 115 A C 2.264 179.855 177.584 0.011 0.000 1.188 115 A CA 2.206 54.251 52.037 0.013 0.000 0.631 115 A CB -0.650 18.360 19.000 0.017 0.000 0.822 115 A HN 0.593 nan 8.150 nan 0.000 0.447 116 R N -0.510 119.995 120.500 0.008 0.000 2.115 116 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 116 R C 2.492 178.795 176.300 0.005 0.000 1.133 116 R CA 2.261 58.364 56.100 0.006 0.000 0.935 116 R CB -0.431 29.870 30.300 0.001 0.000 0.853 116 R HN 0.744 nan 8.270 nan 0.000 0.433 117 Q N -0.504 119.298 119.800 0.003 0.000 2.061 117 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 117 Q C 2.154 178.156 176.000 0.005 0.000 0.984 117 Q CA 1.622 57.427 55.803 0.003 0.000 0.846 117 Q CB -0.231 28.508 28.738 0.001 0.000 0.902 117 Q HN 0.489 nan 8.270 nan 0.000 0.421 118 A N 0.448 123.272 122.820 0.006 0.000 2.084 118 A HA -0.047 4.272 4.320 -0.000 0.000 0.221 118 A C 1.676 179.265 177.584 0.008 0.000 1.161 118 A CA 1.403 53.445 52.037 0.008 0.000 0.653 118 A CB -0.829 18.177 19.000 0.010 0.000 0.802 118 A HN 0.593 nan 8.150 nan 0.000 0.457 119 G N -1.548 107.257 108.800 0.009 0.000 2.137 119 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.237 119 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.237 119 G C 0.004 174.911 174.900 0.012 0.000 1.002 119 G CA 0.305 45.410 45.100 0.009 0.000 0.702 119 G HN 1.625 nan 8.290 nan 0.000 0.515 120 L N -2.049 119.182 121.223 0.015 0.000 2.381 120 L HA 0.989 5.329 4.340 -0.000 0.000 0.268 120 L C 0.397 177.282 176.870 0.024 0.000 0.997 120 L CA -0.567 54.285 54.840 0.019 0.000 0.818 120 L CB 1.917 43.987 42.059 0.019 0.000 1.310 120 L HN 0.278 nan 8.230 nan 0.000 0.416 121 G N 0.433 109.252 108.800 0.031 0.000 2.601 121 G HA2 0.844 4.804 3.960 -0.000 0.000 0.317 121 G HA3 0.844 4.804 3.960 -0.000 0.000 0.317 121 G C -0.514 174.418 174.900 0.055 0.000 1.246 121 G CA -0.348 44.777 45.100 0.041 0.000 1.012 121 G HN 1.161 nan 8.290 nan 0.000 0.494 122 G N -1.536 107.306 108.800 0.069 0.000 2.428 122 G HA2 0.445 4.405 3.960 -0.000 0.000 0.305 122 G HA3 0.445 4.405 3.960 -0.000 0.000 0.305 122 G C -1.464 173.478 174.900 0.071 0.000 1.260 122 G CA -0.534 44.617 45.100 0.085 0.000 0.853 122 G HN 0.681 nan 8.290 nan 0.000 0.480 123 E N 0.426 120.631 120.200 0.008 0.000 2.167 123 E HA 0.449 4.799 4.350 -0.000 0.000 0.284 123 E C 0.393 176.916 176.600 -0.128 0.000 1.016 123 E CA -0.554 55.738 56.400 -0.181 0.000 0.817 123 E CB 0.595 30.069 29.700 -0.376 0.000 1.080 123 E HN 0.363 nan 8.360 nan 0.000 0.397 124 I N 4.356 124.857 120.570 -0.114 0.000 3.427 124 I HA -0.115 4.055 4.170 -0.000 0.000 0.272 124 I C 1.263 177.317 176.117 -0.105 0.000 1.285 124 I CA 0.545 61.815 61.300 -0.051 0.000 1.300 124 I CB 0.298 38.297 38.000 -0.002 0.000 1.378 124 I HN 0.748 nan 8.210 nan 0.000 0.634 125 I N 0.248 120.768 120.570 -0.084 0.000 4.881 125 I HA 0.088 4.258 4.170 -0.000 0.000 0.319 125 I C -0.413 175.619 176.117 -0.142 0.000 1.205 125 I CA 0.235 61.468 61.300 -0.112 0.000 1.368 125 I CB 1.020 38.973 38.000 -0.078 0.000 1.484 125 I HN 0.765 nan 8.210 nan 0.000 0.486 126 C N -1.263 117.970 119.300 -0.111 0.000 3.231 126 C HA 0.470 4.930 4.460 -0.000 0.000 0.343 126 C C -1.605 173.439 174.990 0.090 0.000 1.349 126 C CA -0.900 58.032 59.018 -0.142 0.000 1.209 126 C CB 0.924 28.597 27.740 -0.111 0.000 1.475 126 C HN 0.193 nan 8.230 nan 0.000 0.460 127 Y N 1.079 121.317 120.300 -0.102 0.000 2.836 127 Y HA 0.494 5.044 4.550 -0.000 0.000 0.359 127 Y C 0.254 176.066 175.900 -0.148 0.000 1.060 127 Y CA -1.256 56.783 58.100 -0.101 0.000 1.161 127 Y CB 0.773 39.190 38.460 -0.071 0.000 1.225 127 Y HN 0.577 nan 8.280 nan 0.000 0.621 128 V N 2.848 122.716 119.914 -0.077 0.000 2.397 128 V HA 0.481 4.601 4.120 -0.000 0.000 0.262 128 V C 0.805 176.711 176.094 -0.315 0.000 1.047 128 V CA -0.443 61.656 62.300 -0.334 0.000 1.003 128 V CB -0.143 31.289 31.823 -0.651 0.000 1.037 128 V HN 0.675 nan 8.190 nan 0.000 0.480 129 A N 0.000 122.715 122.820 -0.176 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 129 A CB 0.000 19.005 19.000 0.008 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486