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 1alb_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.135 174.990 0.241 0.000 1.270 1 C CA 0.000 59.175 59.018 0.262 0.000 1.963 1 C CB 0.000 27.815 27.740 0.125 0.000 2.134 2 D N 1.103 121.578 120.400 0.126 0.000 2.311 2 D HA 0.029 4.669 4.640 -0.000 0.000 0.212 2 D C 1.779 178.113 176.300 0.057 0.000 0.972 2 D CA 1.196 55.249 54.000 0.089 0.000 0.887 2 D CB 0.022 40.851 40.800 0.047 0.000 0.915 2 D HN 0.521 nan 8.370 nan 0.000 0.497 3 A N -0.686 122.116 122.820 -0.030 0.000 2.019 3 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 3 A C 1.471 178.956 177.584 -0.165 0.000 1.164 3 A CA 0.951 52.875 52.037 -0.188 0.000 0.644 3 A CB -0.625 18.100 19.000 -0.459 0.000 0.805 3 A HN 0.304 nan 8.150 nan 0.000 0.449 4 F N -0.694 119.340 119.950 0.139 0.000 2.714 4 F HA 0.156 4.683 4.527 -0.000 0.000 0.294 4 F C 1.187 177.183 175.800 0.327 0.000 1.120 4 F CA 0.236 58.353 58.000 0.195 0.000 1.398 4 F CB -0.073 38.955 39.000 0.047 0.000 1.120 4 F HN 0.048 nan 8.300 nan 0.000 0.589 5 V N -0.024 120.093 119.914 0.339 0.000 2.715 5 V HA 0.789 4.909 4.120 -0.000 0.000 0.299 5 V C 0.304 176.506 176.094 0.181 0.000 1.054 5 V CA 0.262 62.706 62.300 0.240 0.000 1.077 5 V CB 0.463 32.355 31.823 0.115 0.000 0.972 5 V HN 0.418 nan 8.190 nan 0.000 0.484 6 G N 3.512 112.371 108.800 0.099 0.000 2.340 6 G HA2 0.336 4.296 3.960 -0.000 0.000 0.282 6 G HA3 0.336 4.296 3.960 -0.000 0.000 0.282 6 G C -0.625 174.157 174.900 -0.196 0.000 1.312 6 G CA -0.254 44.761 45.100 -0.142 0.000 0.942 6 G HN 1.174 nan 8.290 nan 0.000 0.495 7 T N 0.296 114.592 114.554 -0.429 0.000 2.841 7 T HA 0.665 5.014 4.350 -0.000 0.000 0.283 7 T C -1.352 173.116 174.700 -0.387 0.000 1.000 7 T CA -0.032 61.921 62.100 -0.246 0.000 0.977 7 T CB 1.309 70.103 68.868 -0.123 0.000 0.979 7 T HN 0.528 nan 8.240 nan 0.000 0.446 8 W N 2.450 123.790 121.300 0.068 0.000 2.936 8 W HA 0.580 5.240 4.660 -0.000 0.000 0.338 8 W C -0.356 176.302 176.519 0.232 0.000 1.121 8 W CA -1.053 56.373 57.345 0.135 0.000 1.209 8 W CB 1.458 30.975 29.460 0.095 0.000 1.420 8 W HN 0.513 nan 8.180 nan 0.000 0.516 9 K N 2.044 122.707 120.400 0.438 0.000 2.345 9 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 9 K C -1.101 175.537 176.600 0.062 0.000 0.934 9 K CA -1.079 55.359 56.287 0.252 0.000 0.801 9 K CB 2.276 34.844 32.500 0.114 0.000 1.137 9 K HN 0.475 nan 8.250 nan 0.000 0.424 10 L N 3.414 124.501 121.223 -0.225 0.000 2.490 10 L HA -0.019 4.321 4.340 -0.000 0.000 0.274 10 L C 0.333 177.025 176.870 -0.297 0.000 1.201 10 L CA 0.577 55.034 54.840 -0.638 0.000 0.869 10 L CB 1.192 42.912 42.059 -0.565 0.000 1.123 10 L HN 0.786 nan 8.230 nan 0.000 0.484 11 V N 2.339 122.086 119.914 -0.279 0.000 3.219 11 V HA 0.276 4.396 4.120 -0.000 0.000 0.240 11 V C 0.362 176.375 176.094 -0.135 0.000 1.222 11 V CA 1.002 63.218 62.300 -0.139 0.000 1.181 11 V CB 0.809 32.591 31.823 -0.068 0.000 0.941 11 V HN 0.939 nan 8.190 nan 0.000 0.471 12 S N -1.432 114.168 115.700 -0.167 0.000 2.579 12 S HA 0.727 5.197 4.470 -0.000 0.000 0.272 12 S C -0.797 173.713 174.600 -0.151 0.000 1.141 12 S CA -0.439 57.686 58.200 -0.124 0.000 0.843 12 S CB 2.268 65.423 63.200 -0.075 0.000 1.122 12 S HN 0.098 nan 8.310 nan 0.000 0.468 13 S N 0.080 115.714 115.700 -0.110 0.000 2.541 13 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 13 S C -1.807 172.775 174.600 -0.030 0.000 1.112 13 S CA -0.451 57.688 58.200 -0.101 0.000 0.925 13 S CB 1.536 64.655 63.200 -0.135 0.000 1.067 13 S HN 0.843 nan 8.310 nan 0.000 0.479 14 E N 2.799 123.000 120.200 0.003 0.000 2.263 14 E HA 0.335 4.685 4.350 -0.000 0.000 0.268 14 E C -0.767 175.880 176.600 0.078 0.000 0.884 14 E CA -0.436 55.983 56.400 0.031 0.000 0.766 14 E CB 0.614 30.323 29.700 0.015 0.000 1.196 14 E HN 0.753 nan 8.360 nan 0.000 0.416 15 N N 2.800 121.555 118.700 0.091 0.000 2.741 15 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 15 N C 0.216 175.836 175.510 0.183 0.000 1.112 15 N CA 1.075 54.191 53.050 0.111 0.000 0.750 15 N CB -1.781 36.763 38.487 0.095 0.000 1.119 15 N HN 0.544 nan 8.380 nan 0.000 0.561 16 F N 1.234 121.202 119.950 0.029 0.000 2.234 16 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 16 F C 2.114 177.962 175.800 0.081 0.000 1.087 16 F CA 1.752 59.788 58.000 0.061 0.000 1.340 16 F CB -0.163 38.840 39.000 0.005 0.000 1.031 16 F HN 0.095 nan 8.300 nan 0.000 0.500 17 D N -0.153 120.229 120.400 -0.029 0.000 2.117 17 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 17 D C 1.865 178.109 176.300 -0.093 0.000 0.987 17 D CA 1.758 55.688 54.000 -0.116 0.000 0.829 17 D CB -0.181 40.586 40.800 -0.055 0.000 0.961 17 D HN 0.271 nan 8.370 nan 0.000 0.460 18 D N -1.020 119.370 120.400 -0.017 0.000 2.123 18 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 18 D C 1.771 178.063 176.300 -0.013 0.000 0.976 18 D CA 0.635 54.631 54.000 -0.006 0.000 0.831 18 D CB -0.352 40.466 40.800 0.030 0.000 0.974 18 D HN 0.349 nan 8.370 nan 0.000 0.469 19 Y N 1.585 121.839 120.300 -0.077 0.000 2.097 19 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 19 Y C 2.428 178.244 175.900 -0.141 0.000 1.152 19 Y CA 1.635 59.690 58.100 -0.074 0.000 1.136 19 Y CB -0.368 38.072 38.460 -0.033 0.000 0.975 19 Y HN -0.162 nan 8.280 nan 0.000 0.498 20 M N -0.061 119.347 119.600 -0.320 0.000 2.213 20 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 20 M C 2.246 178.386 176.300 -0.266 0.000 1.062 20 M CA 1.808 56.874 55.300 -0.389 0.000 1.105 20 M CB -0.289 32.050 32.600 -0.435 0.000 1.385 20 M HN 0.182 nan 8.290 nan 0.000 0.417 21 K N 0.256 120.543 120.400 -0.190 0.000 2.057 21 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 21 K C 1.866 178.396 176.600 -0.116 0.000 1.050 21 K CA 1.382 57.602 56.287 -0.112 0.000 0.935 21 K CB 0.092 32.549 32.500 -0.071 0.000 0.715 21 K HN 0.089 nan 8.250 nan 0.000 0.439 22 E N -0.050 120.054 120.200 -0.159 0.000 2.072 22 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 22 E C 1.650 178.163 176.600 -0.146 0.000 0.985 22 E CA 0.831 57.146 56.400 -0.142 0.000 0.801 22 E CB 0.089 29.700 29.700 -0.148 0.000 0.750 22 E HN 0.016 nan 8.360 nan 0.000 0.452 23 V N -0.674 119.086 119.914 -0.258 0.000 2.594 23 V HA -0.083 4.037 4.120 -0.000 0.000 0.253 23 V C 1.572 177.698 176.094 0.052 0.000 1.069 23 V CA 1.558 63.797 62.300 -0.101 0.000 1.082 23 V CB -0.307 31.320 31.823 -0.327 0.000 0.680 23 V HN 0.608 nan 8.190 nan 0.000 0.469 24 G N -0.960 107.825 108.800 -0.026 0.000 2.148 24 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.157 24 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.157 24 G C -0.015 174.884 174.900 -0.001 0.000 1.012 24 G CA -0.101 45.011 45.100 0.020 0.000 0.677 24 G HN 0.334 nan 8.290 nan 0.000 0.506 25 V N 1.128 121.011 119.914 -0.051 0.000 2.583 25 V HA 0.623 4.743 4.120 -0.000 0.000 0.287 25 V C 1.535 177.618 176.094 -0.019 0.000 1.051 25 V CA 0.290 62.563 62.300 -0.045 0.000 1.010 25 V CB 1.335 33.100 31.823 -0.097 0.000 0.988 25 V HN 0.682 nan 8.190 nan 0.000 0.478 26 G N 1.986 110.795 108.800 0.016 0.000 2.569 26 G HA2 0.214 4.173 3.960 -0.000 0.000 0.249 26 G HA3 0.214 4.173 3.960 -0.000 0.000 0.249 26 G C 0.383 175.327 174.900 0.073 0.000 1.216 26 G CA -0.176 44.959 45.100 0.060 0.000 0.845 26 G HN 0.665 nan 8.290 nan 0.000 0.568 27 F N 2.208 122.151 119.950 -0.013 0.000 2.027 27 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 27 F C 2.703 178.496 175.800 -0.011 0.000 1.129 27 F CA 2.893 60.884 58.000 -0.015 0.000 1.195 27 F CB -0.337 38.657 39.000 -0.009 0.000 0.960 27 F HN 0.428 nan 8.300 nan 0.000 0.485 28 A N -0.647 122.235 122.820 0.103 0.000 1.865 28 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 28 A C 2.182 179.734 177.584 -0.053 0.000 1.191 28 A CA 2.498 54.544 52.037 0.015 0.000 0.623 28 A CB -1.530 17.551 19.000 0.135 0.000 0.826 28 A HN 0.492 nan 8.150 nan 0.000 0.444 29 T N -0.214 114.344 114.554 0.006 0.000 2.720 29 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 29 T C 2.024 176.645 174.700 -0.133 0.000 1.037 29 T CA 1.673 63.785 62.100 0.021 0.000 1.144 29 T CB -0.286 68.631 68.868 0.083 0.000 0.864 29 T HN 0.505 nan 8.240 nan 0.000 0.444 30 R N 0.595 120.985 120.500 -0.183 0.000 2.096 30 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 30 R C 2.530 178.661 176.300 -0.281 0.000 1.127 30 R CA 1.084 57.036 56.100 -0.247 0.000 0.968 30 R CB -0.142 30.008 30.300 -0.249 0.000 0.861 30 R HN 0.200 nan 8.270 nan 0.000 0.440 31 K N 0.240 120.440 120.400 -0.335 0.000 2.002 31 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 31 K C 2.086 178.558 176.600 -0.214 0.000 1.048 31 K CA 1.553 57.658 56.287 -0.303 0.000 0.930 31 K CB -0.464 31.810 32.500 -0.377 0.000 0.714 31 K HN 0.159 nan 8.250 nan 0.000 0.438 32 V N -1.833 117.962 119.914 -0.197 0.000 2.453 32 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 32 V C 2.085 177.905 176.094 -0.457 0.000 1.048 32 V CA 1.621 63.814 62.300 -0.179 0.000 1.049 32 V CB -1.090 30.737 31.823 0.007 0.000 0.672 32 V HN 0.187 nan 8.190 nan 0.000 0.457 33 A N 1.547 123.881 122.820 -0.810 0.000 1.902 33 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 33 A C 2.368 179.800 177.584 -0.253 0.000 1.181 33 A CA 1.887 53.373 52.037 -0.919 0.000 0.623 33 A CB -1.527 17.032 19.000 -0.735 0.000 0.818 33 A HN 0.745 nan 8.150 nan 0.000 0.443 34 G N -1.380 107.356 108.800 -0.106 0.000 2.498 34 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.219 34 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.219 34 G C 1.339 176.228 174.900 -0.019 0.000 1.119 34 G CA 1.023 46.158 45.100 0.058 0.000 0.766 34 G HN 0.387 nan 8.290 nan 0.000 0.552 35 M N 0.645 120.199 119.600 -0.076 0.000 2.476 35 M HA 0.277 4.757 4.480 -0.000 0.000 0.262 35 M C 1.672 177.948 176.300 -0.041 0.000 1.111 35 M CA -0.122 55.147 55.300 -0.051 0.000 1.127 35 M CB -0.478 32.096 32.600 -0.044 0.000 1.376 35 M HN 0.189 nan 8.290 nan 0.000 0.465 36 A N 2.210 125.000 122.820 -0.050 0.000 2.531 36 A HA 0.090 4.410 4.320 -0.000 0.000 0.236 36 A C 0.319 177.886 177.584 -0.030 0.000 1.062 36 A CA 0.473 52.506 52.037 -0.008 0.000 0.760 36 A CB 0.136 19.151 19.000 0.024 0.000 0.995 36 A HN 0.234 nan 8.150 nan 0.000 0.501 37 K N 3.157 123.550 120.400 -0.012 0.000 2.540 37 K HA 0.343 4.663 4.320 -0.000 0.000 0.218 37 K C -2.805 173.796 176.600 0.002 0.000 1.017 37 K CA -1.299 54.964 56.287 -0.039 0.000 1.029 37 K CB 1.072 33.548 32.500 -0.039 0.000 1.348 37 K HN 0.473 nan 8.250 nan 0.000 0.508 38 P HA 0.200 nan 4.420 nan 0.000 0.274 38 P C -0.595 176.813 177.300 0.180 0.000 1.246 38 P CA -0.473 62.695 63.100 0.113 0.000 0.795 38 P CB 0.849 32.639 31.700 0.149 0.000 1.006 39 N N 0.666 119.476 118.700 0.183 0.000 2.354 39 N HA 0.394 5.133 4.740 -0.000 0.000 0.287 39 N C -1.099 174.525 175.510 0.190 0.000 1.016 39 N CA -0.507 52.666 53.050 0.205 0.000 0.871 39 N CB 1.264 39.828 38.487 0.127 0.000 1.299 39 N HN 0.353 nan 8.380 nan 0.000 0.482 40 M N 3.436 123.164 119.600 0.213 0.000 2.268 40 M HA 0.470 4.949 4.480 -0.000 0.000 0.344 40 M C -1.505 174.904 176.300 0.181 0.000 1.106 40 M CA -0.624 54.745 55.300 0.115 0.000 1.010 40 M CB 1.033 33.576 32.600 -0.095 0.000 1.649 40 M HN 0.429 nan 8.290 nan 0.000 0.443 41 I N 6.177 126.823 120.570 0.127 0.000 2.411 41 I HA 0.418 4.588 4.170 -0.000 0.000 0.284 41 I C -0.901 175.282 176.117 0.110 0.000 1.012 41 I CA 0.017 61.387 61.300 0.115 0.000 1.119 41 I CB 1.449 39.487 38.000 0.063 0.000 1.261 41 I HN 0.579 nan 8.210 nan 0.000 0.448 42 I N 5.607 126.269 120.570 0.154 0.000 2.474 42 I HA 0.609 4.779 4.170 -0.000 0.000 0.294 42 I C -0.199 175.970 176.117 0.086 0.000 1.005 42 I CA -0.308 61.063 61.300 0.119 0.000 1.113 42 I CB 1.918 40.027 38.000 0.181 0.000 1.289 42 I HN 0.603 nan 8.210 nan 0.000 0.436 43 S N 4.608 120.323 115.700 0.025 0.000 2.588 43 S HA 0.836 5.306 4.470 -0.000 0.000 0.275 43 S C -1.024 173.552 174.600 -0.040 0.000 1.130 43 S CA -0.777 57.425 58.200 0.003 0.000 0.855 43 S CB 2.314 65.508 63.200 -0.010 0.000 1.116 43 S HN 0.268 nan 8.310 nan 0.000 0.472 44 V N 1.355 121.247 119.914 -0.036 0.000 2.588 44 V HA 0.593 4.713 4.120 -0.000 0.000 0.304 44 V C -0.737 175.324 176.094 -0.056 0.000 1.042 44 V CA -0.667 61.595 62.300 -0.063 0.000 0.877 44 V CB 1.556 33.358 31.823 -0.035 0.000 0.996 44 V HN 1.041 nan 8.190 nan 0.000 0.425 45 N N 2.924 121.580 118.700 -0.072 0.000 2.609 45 N HA 0.535 5.275 4.740 -0.000 0.000 0.268 45 N C 0.515 175.990 175.510 -0.058 0.000 1.106 45 N CA 0.549 53.566 53.050 -0.056 0.000 0.823 45 N CB 1.207 39.659 38.487 -0.058 0.000 1.263 45 N HN 1.077 nan 8.380 nan 0.000 0.533 46 G N 2.701 111.475 108.800 -0.044 0.000 2.574 46 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.301 46 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.301 46 G C 0.368 175.238 174.900 -0.050 0.000 1.166 46 G CA 0.493 45.569 45.100 -0.039 0.000 0.971 46 G HN 0.558 nan 8.290 nan 0.000 0.542 47 D N 0.649 121.015 120.400 -0.057 0.000 2.349 47 D HA 0.294 4.934 4.640 -0.000 0.000 0.224 47 D C 0.718 176.949 176.300 -0.115 0.000 1.029 47 D CA 0.435 54.396 54.000 -0.064 0.000 0.879 47 D CB 0.205 40.977 40.800 -0.046 0.000 0.906 47 D HN 0.201 nan 8.370 nan 0.000 0.528 48 L N 0.503 121.639 121.223 -0.146 0.000 2.322 48 L HA 0.320 4.660 4.340 -0.000 0.000 0.281 48 L C -0.587 176.100 176.870 -0.305 0.000 1.014 48 L CA -0.599 54.100 54.840 -0.234 0.000 0.815 48 L CB 2.280 44.229 42.059 -0.183 0.000 1.247 48 L HN -0.328 nan 8.230 nan 0.000 0.421 49 V N 2.121 121.705 119.914 -0.550 0.000 2.667 49 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 49 V C -0.195 175.544 176.094 -0.591 0.000 1.048 49 V CA -0.527 61.430 62.300 -0.572 0.000 0.928 49 V CB 2.049 33.423 31.823 -0.748 0.000 1.004 49 V HN 0.769 nan 8.190 nan 0.000 0.444 50 T N 4.724 119.100 114.554 -0.296 0.000 2.921 50 T HA 0.653 5.003 4.350 -0.000 0.000 0.297 50 T C -0.680 173.993 174.700 -0.044 0.000 1.013 50 T CA -0.217 61.786 62.100 -0.161 0.000 0.990 50 T CB 1.234 70.039 68.868 -0.106 0.000 1.023 50 T HN 0.410 nan 8.240 nan 0.000 0.447 51 I N 2.865 123.459 120.570 0.040 0.000 2.406 51 I HA 0.563 4.732 4.170 -0.000 0.000 0.290 51 I C -0.000 176.149 176.117 0.053 0.000 0.999 51 I CA -0.873 60.463 61.300 0.061 0.000 1.124 51 I CB 1.900 39.957 38.000 0.095 0.000 1.289 51 I HN 0.341 nan 8.210 nan 0.000 0.441 52 R N 4.257 124.784 120.500 0.044 0.000 2.599 52 R HA 0.631 4.971 4.340 -0.000 0.000 0.295 52 R C -1.159 175.172 176.300 0.052 0.000 0.963 52 R CA -0.330 55.796 56.100 0.045 0.000 0.883 52 R CB 2.026 32.348 30.300 0.036 0.000 1.171 52 R HN 0.662 nan 8.270 nan 0.000 0.450 53 S N 2.605 118.339 115.700 0.057 0.000 2.500 53 S HA 0.418 4.888 4.470 -0.000 0.000 0.301 53 S C -1.313 173.332 174.600 0.074 0.000 1.092 53 S CA -0.670 57.574 58.200 0.073 0.000 1.030 53 S CB 1.338 64.585 63.200 0.077 0.000 1.031 53 S HN 0.704 nan 8.310 nan 0.000 0.483 54 E N 1.882 122.132 120.200 0.083 0.000 2.234 54 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 54 E C -1.343 175.307 176.600 0.083 0.000 0.877 54 E CA -0.701 55.741 56.400 0.070 0.000 0.758 54 E CB 2.119 31.854 29.700 0.058 0.000 1.170 54 E HN 0.475 nan 8.360 nan 0.000 0.415 55 S N 0.849 116.598 115.700 0.082 0.000 2.588 55 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 55 S C 0.442 175.099 174.600 0.095 0.000 1.157 55 S CA -0.480 57.781 58.200 0.102 0.000 0.824 55 S CB 1.870 65.160 63.200 0.151 0.000 1.126 55 S HN 0.423 nan 8.310 nan 0.000 0.464 56 T N 1.562 116.178 114.554 0.104 0.000 2.929 56 T HA 0.017 4.367 4.350 -0.000 0.000 0.271 56 T C 1.288 176.084 174.700 0.159 0.000 1.085 56 T CA 1.684 63.845 62.100 0.102 0.000 1.125 56 T CB -0.456 68.463 68.868 0.085 0.000 0.874 56 T HN 0.502 nan 8.240 nan 0.000 0.494 57 F N 0.834 120.799 119.950 0.025 0.000 2.188 57 F HA 0.425 4.952 4.527 -0.000 0.000 0.289 57 F C 0.733 176.548 175.800 0.026 0.000 1.082 57 F CA 0.522 58.538 58.000 0.026 0.000 1.282 57 F CB 0.428 39.449 39.000 0.035 0.000 1.060 57 F HN -0.171 nan 8.300 nan 0.000 0.493 58 K N 0.379 120.733 120.400 -0.078 0.000 2.598 58 K HA 0.191 4.511 4.320 -0.000 0.000 0.271 58 K C -1.702 174.888 176.600 -0.017 0.000 0.947 58 K CA -0.749 55.432 56.287 -0.176 0.000 0.854 58 K CB 1.461 33.737 32.500 -0.373 0.000 1.401 58 K HN -0.082 nan 8.250 nan 0.000 0.415 59 N N 0.770 119.456 118.700 -0.023 0.000 2.443 59 N HA 0.454 5.194 4.740 -0.000 0.000 0.295 59 N C -1.006 174.510 175.510 0.010 0.000 1.076 59 N CA -0.082 52.976 53.050 0.013 0.000 0.919 59 N CB 2.085 40.578 38.487 0.010 0.000 1.176 59 N HN 0.436 nan 8.380 nan 0.000 0.487 60 T N 0.355 114.927 114.554 0.031 0.000 2.883 60 T HA 0.430 4.780 4.350 -0.000 0.000 0.301 60 T C -1.421 173.305 174.700 0.042 0.000 1.158 60 T CA -0.615 61.506 62.100 0.036 0.000 1.007 60 T CB 2.130 71.028 68.868 0.050 0.000 1.186 60 T HN 0.593 nan 8.240 nan 0.000 0.499 61 E N 2.134 122.363 120.200 0.047 0.000 2.388 61 E HA 0.531 4.880 4.350 -0.000 0.000 0.289 61 E C -1.726 174.914 176.600 0.066 0.000 0.944 61 E CA -0.701 55.728 56.400 0.048 0.000 0.792 61 E CB 1.150 30.867 29.700 0.029 0.000 1.239 61 E HN 0.667 nan 8.360 nan 0.000 0.412 62 I N 0.280 120.901 120.570 0.085 0.000 2.582 62 I HA 0.639 4.809 4.170 -0.000 0.000 0.292 62 I C -0.763 175.384 176.117 0.050 0.000 1.066 62 I CA -0.812 60.553 61.300 0.107 0.000 1.053 62 I CB 2.377 40.513 38.000 0.227 0.000 1.241 62 I HN 0.226 nan 8.210 nan 0.000 0.421 63 S N 5.046 120.715 115.700 -0.052 0.000 2.502 63 S HA 0.876 5.346 4.470 -0.000 0.000 0.304 63 S C -0.809 173.635 174.600 -0.261 0.000 1.097 63 S CA -0.566 57.535 58.200 -0.165 0.000 1.045 63 S CB 1.302 64.419 63.200 -0.138 0.000 1.019 63 S HN 0.633 nan 8.310 nan 0.000 0.481 64 F N -0.203 119.526 119.950 -0.369 0.000 2.686 64 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 64 F C -1.166 174.505 175.800 -0.215 0.000 1.128 64 F CA -1.346 56.393 58.000 -0.435 0.000 0.946 64 F CB 1.014 39.538 39.000 -0.793 0.000 1.336 64 F HN 0.234 nan 8.300 nan 0.000 0.457 65 K N 1.312 121.712 120.400 0.000 0.000 2.156 65 K HA 0.604 4.924 4.320 -0.000 0.000 0.250 65 K C -1.358 175.356 176.600 0.191 0.000 0.955 65 K CA -1.033 55.257 56.287 0.006 0.000 0.855 65 K CB 1.873 34.376 32.500 0.005 0.000 1.101 65 K HN 0.487 nan 8.250 nan 0.000 0.434 66 L N 1.465 122.783 121.223 0.157 0.000 2.453 66 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 66 L C 1.291 178.243 176.870 0.136 0.000 1.182 66 L CA 1.442 56.400 54.840 0.197 0.000 0.858 66 L CB 0.347 42.485 42.059 0.133 0.000 1.120 66 L HN 0.980 nan 8.230 nan 0.000 0.474 67 G N 2.617 111.494 108.800 0.128 0.000 2.143 67 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.249 67 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.249 67 G C -0.101 174.857 174.900 0.097 0.000 0.981 67 G CA 0.075 45.229 45.100 0.090 0.000 0.665 67 G HN 0.505 nan 8.290 nan 0.000 0.528 68 V N 0.405 120.402 119.914 0.138 0.000 2.540 68 V HA 0.527 4.647 4.120 -0.000 0.000 0.302 68 V C 0.443 176.656 176.094 0.199 0.000 1.035 68 V CA -0.822 61.559 62.300 0.135 0.000 0.873 68 V CB 1.884 33.778 31.823 0.118 0.000 0.992 68 V HN 0.446 nan 8.190 nan 0.000 0.428 69 E N 3.924 124.215 120.200 0.151 0.000 2.392 69 E HA 0.435 4.785 4.350 -0.000 0.000 0.264 69 E C -1.178 175.567 176.600 0.241 0.000 1.024 69 E CA -0.199 56.286 56.400 0.140 0.000 0.903 69 E CB 0.667 30.400 29.700 0.056 0.000 0.963 69 E HN 0.532 nan 8.360 nan 0.000 0.432 70 F N 0.778 120.732 119.950 0.006 0.000 2.662 70 F HA 0.471 4.997 4.527 -0.000 0.000 0.312 70 F C -0.943 174.861 175.800 0.007 0.000 1.113 70 F CA -1.442 56.568 58.000 0.017 0.000 0.951 70 F CB 0.849 39.871 39.000 0.036 0.000 1.344 70 F HN 0.154 nan 8.300 nan 0.000 0.462 71 D N 1.420 121.900 120.400 0.132 0.000 2.255 71 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 71 D C -0.961 175.378 176.300 0.064 0.000 1.078 71 D CA 0.139 54.154 54.000 0.024 0.000 0.896 71 D CB 1.942 42.777 40.800 0.058 0.000 1.194 71 D HN 0.775 nan 8.370 nan 0.000 0.429 72 E N 1.449 121.626 120.200 -0.039 0.000 2.331 72 E HA 0.409 4.759 4.350 -0.000 0.000 0.275 72 E C -1.574 175.012 176.600 -0.023 0.000 0.895 72 E CA -0.868 55.541 56.400 0.014 0.000 0.753 72 E CB 1.968 31.630 29.700 -0.062 0.000 1.216 72 E HN 0.361 nan 8.360 nan 0.000 0.434 73 I N 2.010 122.580 120.570 -0.001 0.000 2.418 73 I HA 0.406 4.575 4.170 -0.000 0.000 0.287 73 I C -0.084 176.015 176.117 -0.029 0.000 1.008 73 I CA -0.145 61.136 61.300 -0.031 0.000 1.104 73 I CB 1.553 39.542 38.000 -0.019 0.000 1.264 73 I HN 0.502 nan 8.210 nan 0.000 0.438 74 T N 3.456 117.973 114.554 -0.062 0.000 2.766 74 T HA 0.497 4.847 4.350 -0.000 0.000 0.295 74 T C 1.367 176.062 174.700 -0.008 0.000 1.024 74 T CA -0.069 62.005 62.100 -0.043 0.000 1.018 74 T CB 1.108 69.912 68.868 -0.106 0.000 1.002 74 T HN 0.964 nan 8.240 nan 0.000 0.532 75 A N 0.830 123.677 122.820 0.046 0.000 2.194 75 A HA -0.055 4.264 4.320 -0.000 0.000 0.220 75 A C 1.682 179.326 177.584 0.101 0.000 1.162 75 A CA 1.523 53.608 52.037 0.079 0.000 0.674 75 A CB -0.778 18.365 19.000 0.238 0.000 0.789 75 A HN 0.970 nan 8.150 nan 0.000 0.470 76 D N -2.132 118.318 120.400 0.082 0.000 2.538 76 D HA 0.170 4.810 4.640 -0.000 0.000 0.231 76 D C -0.663 175.637 176.300 0.000 0.000 1.229 76 D CA 0.182 54.231 54.000 0.082 0.000 0.828 76 D CB -0.477 40.365 40.800 0.069 0.000 1.035 76 D HN 0.182 nan 8.370 nan 0.000 0.495 77 D N 0.837 121.221 120.400 -0.027 0.000 2.723 77 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 77 D C -0.497 175.764 176.300 -0.065 0.000 1.138 77 D CA 0.587 54.562 54.000 -0.041 0.000 0.676 77 D CB -0.808 39.979 40.800 -0.022 0.000 1.069 77 D HN 0.399 nan 8.370 nan 0.000 0.430 78 R N 0.377 120.800 120.500 -0.128 0.000 2.349 78 R HA 0.473 4.813 4.340 -0.000 0.000 0.299 78 R C -0.001 176.205 176.300 -0.156 0.000 1.027 78 R CA -0.680 55.298 56.100 -0.203 0.000 0.958 78 R CB 0.904 30.924 30.300 -0.466 0.000 1.047 78 R HN -0.159 nan 8.270 nan 0.000 0.468 79 K N 2.174 122.521 120.400 -0.089 0.000 2.240 79 K HA 0.272 4.592 4.320 -0.000 0.000 0.271 79 K C -0.335 176.237 176.600 -0.047 0.000 1.018 79 K CA -0.445 55.811 56.287 -0.052 0.000 0.874 79 K CB 1.495 33.990 32.500 -0.009 0.000 1.098 79 K HN 0.422 nan 8.250 nan 0.000 0.458 80 V N -1.300 118.570 119.914 -0.074 0.000 3.164 80 V HA 0.609 4.729 4.120 -0.000 0.000 0.313 80 V C -0.793 175.250 176.094 -0.084 0.000 1.188 80 V CA -1.119 61.153 62.300 -0.047 0.000 1.058 80 V CB 2.013 33.772 31.823 -0.107 0.000 1.110 80 V HN 0.521 nan 8.190 nan 0.000 0.453 81 K N 1.039 121.393 120.400 -0.078 0.000 2.244 81 K HA 0.768 5.088 4.320 -0.000 0.000 0.260 81 K C -0.933 175.512 176.600 -0.258 0.000 0.951 81 K CA -0.344 55.847 56.287 -0.159 0.000 0.826 81 K CB 1.987 34.439 32.500 -0.079 0.000 1.108 81 K HN 0.895 nan 8.250 nan 0.000 0.433 82 S N 2.239 117.628 115.700 -0.519 0.000 2.599 82 S HA 0.628 5.097 4.470 -0.000 0.000 0.294 82 S C -0.573 173.757 174.600 -0.450 0.000 1.094 82 S CA -0.798 57.051 58.200 -0.586 0.000 0.931 82 S CB 1.459 64.092 63.200 -0.945 0.000 1.093 82 S HN 0.425 nan 8.310 nan 0.000 0.488 83 I N 1.817 122.261 120.570 -0.211 0.000 2.619 83 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 83 I C -1.291 174.794 176.117 -0.053 0.000 1.100 83 I CA -0.594 60.684 61.300 -0.037 0.000 1.043 83 I CB 1.802 39.795 38.000 -0.011 0.000 1.239 83 I HN 0.444 nan 8.210 nan 0.000 0.420 84 I N 4.587 125.135 120.570 -0.037 0.000 2.466 84 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 84 I C -0.312 175.808 176.117 0.005 0.000 1.026 84 I CA -0.355 60.873 61.300 -0.120 0.000 1.078 84 I CB 2.363 40.070 38.000 -0.489 0.000 1.249 84 I HN 0.589 nan 8.210 nan 0.000 0.429 85 T N 3.520 118.076 114.554 0.004 0.000 2.916 85 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 85 T C -0.611 174.107 174.700 0.029 0.000 1.064 85 T CA -0.894 61.227 62.100 0.035 0.000 1.011 85 T CB 1.992 70.875 68.868 0.026 0.000 1.152 85 T HN 0.305 nan 8.240 nan 0.000 0.510 86 L N 1.516 122.767 121.223 0.046 0.000 2.292 86 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 86 L C -0.856 176.041 176.870 0.045 0.000 1.065 86 L CA -0.561 54.310 54.840 0.052 0.000 0.806 86 L CB 0.968 43.071 42.059 0.072 0.000 1.175 86 L HN 0.721 nan 8.230 nan 0.000 0.431 87 D N 2.510 122.937 120.400 0.045 0.000 2.696 87 D HA 0.332 4.972 4.640 -0.000 0.000 0.251 87 D C 0.480 176.808 176.300 0.047 0.000 1.188 87 D CA -0.089 53.934 54.000 0.039 0.000 0.876 87 D CB 1.966 42.783 40.800 0.028 0.000 1.334 87 D HN 0.693 nan 8.370 nan 0.000 0.540 88 G N 1.765 110.591 108.800 0.043 0.000 2.395 88 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.300 88 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.300 88 G C 1.098 176.031 174.900 0.056 0.000 0.998 88 G CA 0.949 46.074 45.100 0.041 0.000 1.046 88 G HN 1.357 nan 8.290 nan 0.000 0.513 89 G N -2.536 106.311 108.800 0.078 0.000 2.148 89 G HA2 0.188 4.148 3.960 -0.000 0.000 0.254 89 G HA3 0.188 4.148 3.960 -0.000 0.000 0.254 89 G C 0.591 175.606 174.900 0.191 0.000 0.981 89 G CA 1.216 46.384 45.100 0.113 0.000 0.670 89 G HN 2.326 nan 8.290 nan 0.000 0.528 90 A N -0.460 122.456 122.820 0.159 0.000 2.337 90 A HA 0.876 5.196 4.320 -0.000 0.000 0.331 90 A C -0.045 177.583 177.584 0.073 0.000 1.137 90 A CA -0.666 51.474 52.037 0.171 0.000 0.807 90 A CB 1.139 20.191 19.000 0.087 0.000 1.250 90 A HN 0.732 nan 8.150 nan 0.000 0.468 91 L N 1.814 122.996 121.223 -0.068 0.000 2.282 91 L HA 0.505 4.844 4.340 -0.000 0.000 0.288 91 L C -0.787 176.023 176.870 -0.100 0.000 1.033 91 L CA -0.709 54.047 54.840 -0.140 0.000 0.807 91 L CB 1.580 43.449 42.059 -0.317 0.000 1.209 91 L HN 0.416 nan 8.230 nan 0.000 0.423 92 V N 3.407 123.284 119.914 -0.063 0.000 2.459 92 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 92 V C -0.291 175.760 176.094 -0.071 0.000 1.029 92 V CA -0.559 61.710 62.300 -0.051 0.000 0.874 92 V CB 1.664 33.475 31.823 -0.021 0.000 0.985 92 V HN 0.768 nan 8.190 nan 0.000 0.438 93 Q N 3.179 122.933 119.800 -0.076 0.000 2.337 93 Q HA 0.710 5.050 4.340 -0.000 0.000 0.270 93 Q C -1.948 174.019 176.000 -0.056 0.000 1.043 93 Q CA -0.505 55.241 55.803 -0.094 0.000 0.794 93 Q CB 2.421 31.089 28.738 -0.116 0.000 1.281 93 Q HN 0.589 nan 8.270 nan 0.000 0.446 94 V N 3.968 123.845 119.914 -0.061 0.000 2.444 94 V HA 0.353 4.473 4.120 -0.000 0.000 0.294 94 V C -0.677 175.387 176.094 -0.050 0.000 1.022 94 V CA -0.694 61.590 62.300 -0.027 0.000 0.850 94 V CB 1.665 33.477 31.823 -0.018 0.000 0.992 94 V HN 0.796 nan 8.190 nan 0.000 0.426 95 Q N 3.621 123.427 119.800 0.010 0.000 2.307 95 Q HA 0.579 4.919 4.340 -0.000 0.000 0.262 95 Q C -1.011 175.101 176.000 0.186 0.000 0.961 95 Q CA -0.639 55.179 55.803 0.026 0.000 0.882 95 Q CB 2.446 31.190 28.738 0.010 0.000 1.264 95 Q HN 0.593 nan 8.270 nan 0.000 0.446 96 K N 2.582 123.081 120.400 0.166 0.000 2.345 96 K HA 0.591 4.911 4.320 -0.000 0.000 0.255 96 K C -1.556 175.242 176.600 0.330 0.000 0.934 96 K CA -0.554 55.858 56.287 0.208 0.000 0.801 96 K CB 1.421 33.957 32.500 0.060 0.000 1.137 96 K HN 0.584 nan 8.250 nan 0.000 0.424 97 W N 1.455 122.726 121.300 -0.048 0.000 3.615 97 W HA 0.227 4.886 4.660 -0.000 0.000 0.319 97 W C -1.426 175.072 176.519 -0.034 0.000 1.172 97 W CA -1.168 56.152 57.345 -0.041 0.000 1.240 97 W CB 0.226 29.662 29.460 -0.039 0.000 1.313 97 W HN 0.752 nan 8.180 nan 0.000 0.487 98 D N 2.597 122.930 120.400 -0.111 0.000 2.916 98 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 98 D C 1.318 177.458 176.300 -0.265 0.000 1.260 98 D CA 1.902 55.799 54.000 -0.171 0.000 0.711 98 D CB -1.098 39.635 40.800 -0.113 0.000 0.915 98 D HN 1.906 nan 8.370 nan 0.000 0.391 99 G N -0.119 108.548 108.800 -0.222 0.000 2.184 99 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.264 99 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.264 99 G C 0.406 175.119 174.900 -0.312 0.000 0.975 99 G CA 0.674 45.645 45.100 -0.215 0.000 0.642 99 G HN 0.778 nan 8.290 nan 0.000 0.536 100 K N -0.199 119.872 120.400 -0.548 0.000 2.168 100 K HA 0.770 5.090 4.320 -0.000 0.000 0.239 100 K C -0.169 176.142 176.600 -0.480 0.000 0.999 100 K CA -0.120 55.738 56.287 -0.714 0.000 0.900 100 K CB 1.819 33.417 32.500 -1.502 0.000 1.111 100 K HN 0.216 nan 8.250 nan 0.000 0.452 101 S N 0.089 115.629 115.700 -0.268 0.000 2.548 101 S HA 0.421 4.891 4.470 -0.000 0.000 0.278 101 S C -1.614 173.083 174.600 0.161 0.000 1.150 101 S CA -0.713 57.506 58.200 0.031 0.000 0.907 101 S CB 1.192 64.380 63.200 -0.020 0.000 1.108 101 S HN 0.645 nan 8.310 nan 0.000 0.459 102 T N 1.197 115.908 114.554 0.261 0.000 2.901 102 T HA 0.816 5.166 4.350 -0.000 0.000 0.293 102 T C -0.954 173.834 174.700 0.145 0.000 1.084 102 T CA -0.834 61.407 62.100 0.235 0.000 1.008 102 T CB 1.720 70.784 68.868 0.327 0.000 1.170 102 T HN 0.519 nan 8.240 nan 0.000 0.509 103 T N 1.332 115.959 114.554 0.123 0.000 2.886 103 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 103 T C -0.772 173.948 174.700 0.033 0.000 1.012 103 T CA -0.613 61.521 62.100 0.057 0.000 0.982 103 T CB 0.828 69.721 68.868 0.041 0.000 1.018 103 T HN 0.615 nan 8.240 nan 0.000 0.451 104 I N 2.396 122.961 120.570 -0.007 0.000 2.499 104 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 104 I C -0.356 175.729 176.117 -0.054 0.000 1.048 104 I CA -0.832 60.442 61.300 -0.042 0.000 1.062 104 I CB 2.224 40.195 38.000 -0.048 0.000 1.238 104 I HN 0.326 nan 8.210 nan 0.000 0.426 105 K N 6.400 126.768 120.400 -0.053 0.000 2.292 105 K HA 0.642 4.962 4.320 -0.000 0.000 0.257 105 K C -0.987 175.578 176.600 -0.060 0.000 0.940 105 K CA -0.738 55.519 56.287 -0.049 0.000 0.811 105 K CB 1.565 34.051 32.500 -0.022 0.000 1.120 105 K HN 0.552 nan 8.250 nan 0.000 0.428 106 R N 3.439 123.892 120.500 -0.077 0.000 2.439 106 R HA 0.309 4.649 4.340 -0.000 0.000 0.310 106 R C -0.930 175.433 176.300 0.104 0.000 0.955 106 R CA -0.864 55.199 56.100 -0.061 0.000 0.853 106 R CB 1.625 31.800 30.300 -0.207 0.000 1.171 106 R HN 0.598 nan 8.270 nan 0.000 0.449 107 K N 2.033 122.515 120.400 0.137 0.000 2.443 107 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 107 K C -0.669 175.957 176.600 0.043 0.000 0.972 107 K CA -1.156 55.238 56.287 0.178 0.000 0.833 107 K CB 1.872 34.423 32.500 0.084 0.000 1.317 107 K HN 0.175 nan 8.250 nan 0.000 0.441 108 R N 1.170 121.615 120.500 -0.091 0.000 2.490 108 R HA 0.211 4.551 4.340 -0.000 0.000 0.280 108 R C -0.953 175.309 176.300 -0.063 0.000 1.077 108 R CA -0.214 55.796 56.100 -0.151 0.000 1.065 108 R CB 0.251 30.414 30.300 -0.229 0.000 1.003 108 R HN 0.803 nan 8.270 nan 0.000 0.470 109 D N 0.669 121.049 120.400 -0.032 0.000 2.602 109 D HA 0.384 5.024 4.640 -0.000 0.000 0.245 109 D C 0.653 176.958 176.300 0.009 0.000 1.325 109 D CA 0.623 54.618 54.000 -0.009 0.000 0.952 109 D CB 1.004 41.803 40.800 -0.001 0.000 1.317 109 D HN 0.623 nan 8.370 nan 0.000 0.577 110 G N 4.063 112.868 108.800 0.009 0.000 2.591 110 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.298 110 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.298 110 G C 0.603 175.530 174.900 0.044 0.000 1.195 110 G CA 0.426 45.539 45.100 0.022 0.000 0.989 110 G HN 0.573 nan 8.290 nan 0.000 0.551 111 D N 1.875 122.316 120.400 0.069 0.000 2.328 111 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 111 D C 1.018 177.449 176.300 0.218 0.000 1.072 111 D CA 0.640 54.711 54.000 0.120 0.000 0.850 111 D CB 0.213 41.067 40.800 0.089 0.000 0.922 111 D HN 0.411 nan 8.370 nan 0.000 0.516 112 K N 0.374 120.863 120.400 0.150 0.000 2.095 112 K HA 0.393 4.713 4.320 -0.000 0.000 0.252 112 K C -0.461 176.144 176.600 0.009 0.000 0.977 112 K CA -0.741 55.635 56.287 0.149 0.000 0.900 112 K CB 1.974 34.524 32.500 0.083 0.000 1.060 112 K HN -0.158 nan 8.250 nan 0.000 0.449 113 L N 2.809 123.966 121.223 -0.110 0.000 2.305 113 L HA 0.432 4.772 4.340 -0.000 0.000 0.284 113 L C -1.292 175.534 176.870 -0.074 0.000 1.013 113 L CA -0.725 53.927 54.840 -0.313 0.000 0.819 113 L CB 1.540 43.084 42.059 -0.857 0.000 1.227 113 L HN 0.363 nan 8.230 nan 0.000 0.417 114 V N 5.932 125.822 119.914 -0.040 0.000 2.435 114 V HA 0.517 4.637 4.120 -0.000 0.000 0.290 114 V C -0.168 175.923 176.094 -0.005 0.000 1.030 114 V CA -0.610 61.693 62.300 0.005 0.000 0.881 114 V CB 2.070 33.894 31.823 0.002 0.000 0.983 114 V HN 0.529 nan 8.190 nan 0.000 0.445 115 V N 4.468 124.386 119.914 0.007 0.000 2.444 115 V HA 0.481 4.600 4.120 -0.000 0.000 0.294 115 V C -0.320 175.751 176.094 -0.039 0.000 1.022 115 V CA -0.672 61.611 62.300 -0.028 0.000 0.850 115 V CB 1.742 33.550 31.823 -0.025 0.000 0.992 115 V HN 0.906 nan 8.190 nan 0.000 0.426 116 E N 2.691 122.861 120.200 -0.049 0.000 2.158 116 E HA 0.535 4.885 4.350 -0.000 0.000 0.271 116 E C -1.315 175.230 176.600 -0.091 0.000 0.911 116 E CA -0.356 56.010 56.400 -0.056 0.000 0.767 116 E CB 1.623 31.306 29.700 -0.028 0.000 1.120 116 E HN 0.740 nan 8.360 nan 0.000 0.405 117 C N 3.578 122.776 119.300 -0.169 0.000 2.303 117 C HA 0.596 5.056 4.460 -0.000 0.000 0.326 117 C C -0.433 174.462 174.990 -0.158 0.000 1.285 117 C CA -0.701 58.125 59.018 -0.320 0.000 1.675 117 C CB 0.338 27.596 27.740 -0.804 0.000 2.289 117 C HN 0.431 nan 8.230 nan 0.000 0.512 118 V N 4.883 124.844 119.914 0.078 0.000 2.577 118 V HA 0.607 4.727 4.120 -0.000 0.000 0.303 118 V C -0.413 175.864 176.094 0.305 0.000 1.042 118 V CA -0.320 62.098 62.300 0.197 0.000 0.872 118 V CB 1.621 33.505 31.823 0.102 0.000 0.998 118 V HN 0.855 nan 8.190 nan 0.000 0.423 119 M N 4.748 124.522 119.600 0.290 0.000 2.151 119 M HA 0.534 5.014 4.480 -0.000 0.000 0.290 119 M C -0.196 176.149 176.300 0.075 0.000 0.965 119 M CA -0.353 55.035 55.300 0.146 0.000 0.930 119 M CB 1.061 33.673 32.600 0.020 0.000 1.560 119 M HN 0.568 nan 8.290 nan 0.000 0.438 120 K N 4.398 124.825 120.400 0.045 0.000 3.540 120 K HA -0.190 4.130 4.320 -0.000 0.000 0.274 120 K C 0.834 177.452 176.600 0.031 0.000 0.890 120 K CA 1.010 57.310 56.287 0.022 0.000 0.701 120 K CB -2.027 30.472 32.500 -0.003 0.000 1.523 120 K HN 1.319 nan 8.250 nan 0.000 0.450 121 G N -1.542 107.285 108.800 0.044 0.000 2.253 121 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.251 121 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.251 121 G C 0.226 175.160 174.900 0.056 0.000 0.998 121 G CA 0.048 45.173 45.100 0.042 0.000 0.621 121 G HN 0.328 nan 8.290 nan 0.000 0.524 122 V N 2.210 122.169 119.914 0.076 0.000 2.432 122 V HA 0.603 4.723 4.120 -0.000 0.000 0.271 122 V C 0.476 176.667 176.094 0.162 0.000 1.046 122 V CA 0.442 62.803 62.300 0.102 0.000 0.945 122 V CB 1.363 33.242 31.823 0.092 0.000 0.992 122 V HN 0.308 nan 8.190 nan 0.000 0.471 123 T N 3.867 118.494 114.554 0.121 0.000 2.863 123 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 123 T C -0.368 174.376 174.700 0.074 0.000 1.009 123 T CA -0.404 61.750 62.100 0.090 0.000 0.989 123 T CB 1.710 70.608 68.868 0.050 0.000 1.004 123 T HN 0.650 nan 8.240 nan 0.000 0.455 124 S N 1.444 117.153 115.700 0.015 0.000 2.526 124 S HA 0.719 5.189 4.470 -0.000 0.000 0.293 124 S C -0.912 173.674 174.600 -0.023 0.000 1.092 124 S CA -0.529 57.684 58.200 0.022 0.000 0.980 124 S CB 1.217 64.442 63.200 0.043 0.000 1.048 124 S HN 0.645 nan 8.310 nan 0.000 0.483 125 T N 4.765 119.316 114.554 -0.005 0.000 2.812 125 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 125 T C -0.797 173.879 174.700 -0.040 0.000 0.990 125 T CA -0.675 61.412 62.100 -0.021 0.000 0.960 125 T CB 0.917 69.780 68.868 -0.009 0.000 0.948 125 T HN 0.581 nan 8.240 nan 0.000 0.438 126 R N 1.896 122.368 120.500 -0.048 0.000 2.534 126 R HA 0.735 5.075 4.340 -0.000 0.000 0.301 126 R C -1.288 174.995 176.300 -0.029 0.000 0.961 126 R CA -0.878 55.171 56.100 -0.086 0.000 0.871 126 R CB 2.197 32.435 30.300 -0.104 0.000 1.170 126 R HN 0.335 nan 8.270 nan 0.000 0.446 127 V N 3.795 123.649 119.914 -0.099 0.000 2.495 127 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 127 V C -1.063 174.972 176.094 -0.098 0.000 1.031 127 V CA -0.767 61.521 62.300 -0.021 0.000 0.871 127 V CB 1.348 33.158 31.823 -0.022 0.000 0.988 127 V HN 0.585 nan 8.190 nan 0.000 0.432 128 Y N 2.063 122.361 120.300 -0.003 0.000 2.549 128 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 128 Y C 0.344 176.360 175.900 0.194 0.000 1.053 128 Y CA -0.847 57.303 58.100 0.083 0.000 1.105 128 Y CB 1.883 40.389 38.460 0.077 0.000 1.258 128 Y HN 0.580 nan 8.280 nan 0.000 0.478 129 E N 0.648 121.088 120.200 0.400 0.000 2.336 129 E HA 0.459 4.809 4.350 -0.000 0.000 0.267 129 E C -1.014 175.807 176.600 0.369 0.000 0.906 129 E CA -1.256 55.367 56.400 0.371 0.000 0.781 129 E CB 1.756 31.556 29.700 0.168 0.000 1.261 129 E HN 0.441 nan 8.360 nan 0.000 0.436 130 R N 0.897 121.463 120.500 0.110 0.000 2.489 130 R HA 0.237 4.577 4.340 -0.000 0.000 0.287 130 R C -0.098 176.133 176.300 -0.114 0.000 1.053 130 R CA -0.047 55.891 56.100 -0.270 0.000 1.036 130 R CB 0.624 30.674 30.300 -0.418 0.000 0.966 130 R HN 0.448 nan 8.270 nan 0.000 0.432 131 A N 0.000 122.740 122.820 -0.134 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 131 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 131 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486