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 1xs0_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLTISSLAKG ETTKAAFNQM VQGHKLPAWV MKGGTYTPAQ TVTLGDETYQ DATA SEQUENCE VMSAcKPHDc GSQRIAVMWS EKSNQMTGLF STIDEKTSQE KLTWLNVNDA DATA SEQUENCE LSIDGKTVLF AALTGSLENH PDGFNFRS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.229 176.300 -0.118 0.000 2.045 3 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 3 D CB 0.000 40.802 40.800 0.003 0.000 0.688 4 L N 3.013 124.183 121.223 -0.088 0.000 2.325 4 L HA 0.647 4.986 4.340 -0.001 0.000 0.284 4 L C -0.143 176.601 176.870 -0.210 0.000 1.089 4 L CA 0.749 55.519 54.840 -0.117 0.000 0.836 4 L CB 0.104 42.172 42.059 0.015 0.000 1.184 4 L HN 0.560 nan 8.230 nan 0.000 0.444 5 T N 0.957 115.328 114.554 -0.305 0.000 2.841 5 T HA 0.428 4.778 4.350 -0.001 0.000 0.296 5 T C 1.192 175.727 174.700 -0.275 0.000 1.166 5 T CA -0.684 61.185 62.100 -0.385 0.000 1.007 5 T CB 0.477 68.935 68.868 -0.684 0.000 1.253 5 T HN 0.356 nan 8.240 nan 0.000 0.511 6 I N 0.828 121.288 120.570 -0.184 0.000 2.286 6 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 6 I C 2.836 178.780 176.117 -0.288 0.000 1.115 6 I CA 1.467 62.684 61.300 -0.138 0.000 1.392 6 I CB -0.258 37.755 38.000 0.022 0.000 1.065 6 I HN 0.801 nan 8.210 nan 0.000 0.418 7 S N 0.229 115.777 115.700 -0.253 0.000 2.383 7 S HA -0.173 4.296 4.470 -0.001 0.000 0.227 7 S C 2.268 176.675 174.600 -0.321 0.000 1.026 7 S CA 1.771 59.802 58.200 -0.282 0.000 0.981 7 S CB -0.252 62.851 63.200 -0.162 0.000 0.818 7 S HN 0.608 nan 8.310 nan 0.000 0.472 8 S N 1.133 116.654 115.700 -0.299 0.000 2.406 8 S HA 0.080 4.550 4.470 -0.001 0.000 0.228 8 S C 1.886 176.289 174.600 -0.329 0.000 1.020 8 S CA 0.741 58.777 58.200 -0.272 0.000 0.965 8 S CB -0.668 62.390 63.200 -0.238 0.000 0.798 8 S HN 0.527 nan 8.310 nan 0.000 0.488 9 L N 1.147 122.126 121.223 -0.408 0.000 2.093 9 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 9 L C 3.141 179.737 176.870 -0.457 0.000 1.085 9 L CA 1.168 55.733 54.840 -0.459 0.000 0.755 9 L CB -0.749 41.025 42.059 -0.474 0.000 0.904 9 L HN 0.487 nan 8.230 nan 0.000 0.435 10 A N -0.006 122.376 122.820 -0.730 0.000 2.067 10 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 10 A C 2.128 179.450 177.584 -0.438 0.000 1.158 10 A CA 1.428 52.868 52.037 -0.995 0.000 0.661 10 A CB -0.174 17.906 19.000 -1.533 0.000 0.801 10 A HN 0.389 nan 8.150 nan 0.000 0.452 11 K N -0.722 119.485 120.400 -0.322 0.000 2.367 11 K HA 0.187 4.506 4.320 -0.001 0.000 0.195 11 K C 1.033 177.549 176.600 -0.140 0.000 1.060 11 K CA 0.271 56.442 56.287 -0.193 0.000 1.022 11 K CB 0.234 32.634 32.500 -0.167 0.000 0.894 11 K HN 0.328 nan 8.250 nan 0.000 0.540 12 G N 1.850 110.554 108.800 -0.160 0.000 2.353 12 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.239 12 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.239 12 G C 0.491 175.352 174.900 -0.066 0.000 1.295 12 G CA -0.192 44.840 45.100 -0.113 0.000 0.884 12 G HN 0.035 nan 8.290 nan 0.000 0.537 13 E N 1.001 121.178 120.200 -0.038 0.000 2.097 13 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 13 E C 2.628 179.228 176.600 0.001 0.000 1.000 13 E CA 1.952 58.342 56.400 -0.016 0.000 0.804 13 E CB -0.245 29.451 29.700 -0.007 0.000 0.740 13 E HN 0.687 nan 8.360 nan 0.000 0.454 14 T N -2.798 111.763 114.554 0.012 0.000 3.105 14 T HA 0.113 4.462 4.350 -0.001 0.000 0.253 14 T C 1.391 176.125 174.700 0.056 0.000 1.047 14 T CA 0.771 62.896 62.100 0.042 0.000 0.944 14 T CB 0.073 68.981 68.868 0.067 0.000 1.016 14 T HN 0.132 nan 8.240 nan 0.000 0.544 15 T N -0.785 113.775 114.554 0.010 0.000 2.954 15 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 15 T C 1.740 176.449 174.700 0.016 0.000 0.983 15 T CA -0.090 62.009 62.100 -0.002 0.000 0.941 15 T CB 0.001 68.772 68.868 -0.161 0.000 1.141 15 T HN 0.476 nan 8.240 nan 0.000 0.500 16 K N 2.189 122.586 120.400 -0.005 0.000 2.103 16 K HA 0.120 4.439 4.320 -0.001 0.000 0.207 16 K C 2.402 179.059 176.600 0.095 0.000 1.048 16 K CA 1.390 57.693 56.287 0.026 0.000 0.930 16 K CB -0.618 31.870 32.500 -0.020 0.000 0.716 16 K HN 0.322 nan 8.250 nan 0.000 0.444 17 A N 1.599 124.459 122.820 0.068 0.000 1.929 17 A HA 0.116 4.435 4.320 -0.001 0.000 0.216 17 A C 2.458 180.089 177.584 0.078 0.000 1.176 17 A CA 1.301 53.378 52.037 0.067 0.000 0.628 17 A CB -0.599 18.428 19.000 0.046 0.000 0.816 17 A HN 0.485 nan 8.150 nan 0.000 0.444 18 A N -1.085 121.791 122.820 0.094 0.000 1.930 18 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 18 A C 2.021 179.661 177.584 0.093 0.000 1.175 18 A CA 1.498 53.592 52.037 0.096 0.000 0.627 18 A CB -0.666 18.412 19.000 0.130 0.000 0.815 18 A HN 0.690 nan 8.150 nan 0.000 0.443 19 F N 1.261 121.197 119.950 -0.023 0.000 2.146 19 F HA -0.144 4.385 4.527 0.004 0.000 0.298 19 F C 1.898 177.678 175.800 -0.032 0.000 1.096 19 F CA 2.006 59.980 58.000 -0.044 0.000 1.275 19 F CB -0.458 38.490 39.000 -0.088 0.000 1.008 19 F HN 0.305 nan 8.300 nan 0.000 0.480 20 N N -0.330 118.444 118.700 0.123 0.000 2.223 20 N HA -0.237 4.502 4.740 -0.001 0.000 0.185 20 N C 1.716 177.179 175.510 -0.078 0.000 1.016 20 N CA 0.981 54.042 53.050 0.019 0.000 0.863 20 N CB -0.211 38.326 38.487 0.083 0.000 0.983 20 N HN 0.319 nan 8.380 nan 0.000 0.429 21 Q N 1.239 121.011 119.800 -0.048 0.000 2.046 21 Q HA -0.049 4.291 4.340 -0.001 0.000 0.200 21 Q C 2.011 177.969 176.000 -0.071 0.000 0.975 21 Q CA 1.267 57.046 55.803 -0.040 0.000 0.836 21 Q CB -0.180 28.556 28.738 -0.003 0.000 0.896 21 Q HN 0.349 nan 8.270 nan 0.000 0.428 22 M N -0.303 119.220 119.600 -0.129 0.000 2.106 22 M HA -0.148 4.332 4.480 -0.001 0.000 0.259 22 M C 1.492 177.706 176.300 -0.143 0.000 1.068 22 M CA 2.061 57.276 55.300 -0.142 0.000 1.100 22 M CB -0.016 32.451 32.600 -0.223 0.000 1.351 22 M HN 0.241 nan 8.290 nan 0.000 0.404 23 V N -1.419 118.315 119.914 -0.300 0.000 3.649 23 V HA 0.091 4.210 4.120 -0.001 0.000 0.275 23 V C 0.852 176.917 176.094 -0.049 0.000 1.281 23 V CA -0.104 62.080 62.300 -0.193 0.000 1.143 23 V CB -1.290 30.290 31.823 -0.406 0.000 0.892 23 V HN 0.516 nan 8.190 nan 0.000 0.441 24 Q N 1.515 121.276 119.800 -0.065 0.000 2.255 24 Q HA 0.379 4.718 4.340 -0.001 0.000 0.280 24 Q C 1.281 177.176 176.000 -0.175 0.000 1.068 24 Q CA 1.114 56.863 55.803 -0.090 0.000 0.911 24 Q CB 0.182 28.877 28.738 -0.072 0.000 1.157 24 Q HN 0.952 nan 8.270 nan 0.000 0.380 25 G N 3.716 112.408 108.800 -0.181 0.000 2.159 25 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.256 25 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.256 25 G C 0.358 175.046 174.900 -0.354 0.000 0.977 25 G CA 0.306 45.252 45.100 -0.257 0.000 0.652 25 G HN 0.856 nan 8.290 nan 0.000 0.531 26 H N 0.772 119.774 119.070 -0.113 0.000 2.622 26 H HA 0.093 4.648 4.556 -0.002 0.000 0.269 26 H C 1.517 176.741 175.328 -0.174 0.000 0.977 26 H CA 0.879 56.846 56.048 -0.136 0.000 1.179 26 H CB 0.381 30.042 29.762 -0.169 0.000 1.458 26 H HN 0.813 nan 8.280 nan 0.000 0.531 27 K N 0.933 121.287 120.400 -0.077 0.000 3.490 27 K HA -0.187 4.132 4.320 -0.001 0.000 0.273 27 K C -0.682 175.798 176.600 -0.200 0.000 0.916 27 K CA 0.308 56.528 56.287 -0.112 0.000 0.718 27 K CB -2.432 30.024 32.500 -0.074 0.000 1.477 27 K HN 0.256 nan 8.250 nan 0.000 0.452 28 L N 0.557 121.599 121.223 -0.301 0.000 2.418 28 L HA 0.402 4.741 4.340 -0.001 0.000 0.265 28 L C -1.366 175.254 176.870 -0.415 0.000 1.143 28 L CA -2.447 52.067 54.840 -0.544 0.000 0.809 28 L CB 0.118 41.770 42.059 -0.679 0.000 1.124 28 L HN 0.165 nan 8.230 nan 0.000 0.456 29 P HA 0.062 nan 4.420 nan 0.000 0.269 29 P C 0.178 177.244 177.300 -0.391 0.000 1.215 29 P CA -0.253 62.656 63.100 -0.319 0.000 0.780 29 P CB 0.735 32.317 31.700 -0.196 0.000 0.898 30 A N 2.784 125.511 122.820 -0.155 0.000 2.024 30 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 30 A C 1.833 179.380 177.584 -0.061 0.000 1.164 30 A CA 1.361 53.347 52.037 -0.085 0.000 0.643 30 A CB -1.439 17.568 19.000 0.011 0.000 0.806 30 A HN 0.881 nan 8.150 nan 0.000 0.451 31 W N -0.266 121.059 121.300 0.041 0.000 2.421 31 W HA -0.050 4.607 4.660 -0.005 0.000 0.270 31 W C 1.147 177.698 176.519 0.053 0.000 1.233 31 W CA 1.094 58.468 57.345 0.047 0.000 1.226 31 W CB -0.972 28.524 29.460 0.061 0.000 1.121 31 W HN 0.110 nan 8.180 nan 0.000 0.579 32 V N 2.430 121.975 119.914 -0.615 0.000 2.295 32 V HA -0.358 3.761 4.120 -0.001 0.000 0.246 32 V C 2.763 178.787 176.094 -0.117 0.000 1.049 32 V CA 2.585 64.598 62.300 -0.479 0.000 1.024 32 V CB -0.811 30.667 31.823 -0.575 0.000 0.648 32 V HN 0.196 nan 8.190 nan 0.000 0.447 33 M N -0.681 118.845 119.600 -0.123 0.000 2.229 33 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 33 M C 2.088 178.318 176.300 -0.117 0.000 1.063 33 M CA 1.693 56.895 55.300 -0.163 0.000 1.114 33 M CB -0.100 32.434 32.600 -0.110 0.000 1.387 33 M HN 0.155 nan 8.290 nan 0.000 0.420 34 K N 0.027 120.419 120.400 -0.014 0.000 2.439 34 K HA 0.051 4.370 4.320 -0.001 0.000 0.197 34 K C 0.891 177.532 176.600 0.069 0.000 1.041 34 K CA 0.647 56.956 56.287 0.036 0.000 0.970 34 K CB -0.343 32.219 32.500 0.103 0.000 0.773 34 K HN 0.585 nan 8.250 nan 0.000 0.479 35 G N 1.034 109.895 108.800 0.101 0.000 2.467 35 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.302 35 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.302 35 G C 0.836 175.857 174.900 0.202 0.000 0.930 35 G CA 0.429 45.615 45.100 0.144 0.000 1.008 35 G HN 0.468 nan 8.290 nan 0.000 0.512 36 G N 0.149 109.079 108.800 0.217 0.000 2.844 36 G HA2 0.097 4.056 3.960 -0.001 0.000 0.211 36 G HA3 0.097 4.056 3.960 -0.001 0.000 0.211 36 G C 1.229 176.238 174.900 0.181 0.000 1.368 36 G CA 1.645 46.848 45.100 0.172 0.000 0.815 36 G HN 1.590 nan 8.290 nan 0.000 0.649 37 T N -0.616 113.970 114.554 0.055 0.000 2.738 37 T HA 0.501 4.850 4.350 -0.001 0.000 0.293 37 T C -0.524 174.210 174.700 0.057 0.000 0.913 37 T CA -0.554 61.515 62.100 -0.053 0.000 1.103 37 T CB 0.354 69.113 68.868 -0.182 0.000 0.880 37 T HN 0.655 nan 8.240 nan 0.000 0.526 38 Y N 0.108 120.392 120.300 -0.027 0.000 2.581 38 Y HA 0.760 5.308 4.550 -0.004 0.000 0.345 38 Y C -0.551 175.338 175.900 -0.019 0.000 1.036 38 Y CA -1.399 56.699 58.100 -0.005 0.000 1.042 38 Y CB 0.921 39.392 38.460 0.018 0.000 1.289 38 Y HN 0.470 nan 8.280 nan 0.000 0.471 39 T N 4.658 119.332 114.554 0.200 0.000 2.867 39 T HA 0.431 4.781 4.350 -0.001 0.000 0.282 39 T C -2.684 172.180 174.700 0.273 0.000 1.000 39 T CA -1.448 60.710 62.100 0.096 0.000 1.042 39 T CB 1.161 70.056 68.868 0.046 0.000 0.973 39 T HN 0.522 nan 8.240 nan 0.000 0.465 40 P HA 0.220 nan 4.420 nan 0.000 0.269 40 P C -0.682 176.707 177.300 0.149 0.000 1.209 40 P CA -0.434 62.797 63.100 0.218 0.000 0.776 40 P CB 0.378 32.156 31.700 0.130 0.000 0.876 41 A N 3.512 126.412 122.820 0.133 0.000 2.498 41 A HA 0.163 4.482 4.320 -0.001 0.000 0.239 41 A C 0.415 178.060 177.584 0.101 0.000 1.068 41 A CA 0.092 52.197 52.037 0.113 0.000 0.766 41 A CB -0.204 18.866 19.000 0.117 0.000 1.003 41 A HN 0.507 nan 8.150 nan 0.000 0.497 42 Q N 0.602 120.461 119.800 0.098 0.000 2.348 42 Q HA 0.467 4.806 4.340 -0.001 0.000 0.271 42 Q C -0.730 175.330 176.000 0.099 0.000 1.067 42 Q CA -0.434 55.421 55.803 0.086 0.000 0.839 42 Q CB 1.873 30.656 28.738 0.074 0.000 1.354 42 Q HN 0.678 nan 8.270 nan 0.000 0.447 43 T N 1.127 115.733 114.554 0.087 0.000 2.799 43 T HA 0.541 4.890 4.350 -0.001 0.000 0.286 43 T C -0.514 174.242 174.700 0.095 0.000 0.973 43 T CA -0.307 61.846 62.100 0.089 0.000 1.035 43 T CB 0.665 69.567 68.868 0.058 0.000 0.932 43 T HN 0.231 nan 8.240 nan 0.000 0.469 44 V N 3.530 123.521 119.914 0.129 0.000 2.709 44 V HA 0.517 4.636 4.120 -0.001 0.000 0.308 44 V C -0.081 176.124 176.094 0.184 0.000 1.062 44 V CA -0.894 61.487 62.300 0.135 0.000 0.901 44 V CB 2.511 34.423 31.823 0.148 0.000 1.003 44 V HN 0.898 nan 8.190 nan 0.000 0.425 45 T N 5.798 120.429 114.554 0.128 0.000 2.770 45 T HA 0.646 4.996 4.350 -0.001 0.000 0.283 45 T C -0.509 174.310 174.700 0.198 0.000 0.988 45 T CA -0.252 61.937 62.100 0.148 0.000 0.957 45 T CB 0.728 69.636 68.868 0.067 0.000 0.930 45 T HN 0.377 nan 8.240 nan 0.000 0.443 46 L N 3.665 125.064 121.223 0.294 0.000 2.318 46 L HA 0.573 4.912 4.340 -0.001 0.000 0.277 46 L C 1.219 178.222 176.870 0.222 0.000 1.008 46 L CA -0.385 54.630 54.840 0.292 0.000 0.846 46 L CB 0.759 42.992 42.059 0.290 0.000 1.220 46 L HN 0.987 nan 8.230 nan 0.000 0.423 47 G N 3.758 112.662 108.800 0.174 0.000 2.557 47 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.292 47 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.292 47 G C 0.138 175.091 174.900 0.088 0.000 1.162 47 G CA 0.560 45.730 45.100 0.116 0.000 0.964 47 G HN 0.859 nan 8.290 nan 0.000 0.541 48 D N 0.845 121.285 120.400 0.067 0.000 2.623 48 D HA 0.478 5.117 4.640 -0.001 0.000 0.252 48 D C 0.136 176.433 176.300 -0.005 0.000 1.294 48 D CA 0.012 54.030 54.000 0.030 0.000 0.824 48 D CB 0.593 41.403 40.800 0.016 0.000 1.070 48 D HN 0.439 nan 8.370 nan 0.000 0.487 49 E N -0.213 119.989 120.200 0.004 0.000 2.317 49 E HA 0.460 4.809 4.350 -0.001 0.000 0.270 49 E C -0.753 175.723 176.600 -0.207 0.000 0.885 49 E CA -0.613 55.698 56.400 -0.149 0.000 0.760 49 E CB 2.152 31.733 29.700 -0.198 0.000 1.227 49 E HN -0.029 nan 8.360 nan 0.000 0.434 50 T N 1.991 116.311 114.554 -0.391 0.000 2.855 50 T HA 0.636 4.985 4.350 -0.001 0.000 0.281 50 T C -0.929 173.448 174.700 -0.539 0.000 1.007 50 T CA -0.453 61.480 62.100 -0.278 0.000 1.009 50 T CB 0.390 69.174 68.868 -0.141 0.000 0.983 50 T HN 0.214 nan 8.240 nan 0.000 0.455 51 Y N 0.297 120.591 120.300 -0.010 0.000 2.581 51 Y HA 0.493 5.042 4.550 -0.002 0.000 0.345 51 Y C 0.018 175.942 175.900 0.039 0.000 1.036 51 Y CA -1.395 56.703 58.100 -0.003 0.000 1.042 51 Y CB 1.362 39.850 38.460 0.047 0.000 1.289 51 Y HN 0.279 nan 8.280 nan 0.000 0.471 52 Q N 1.678 121.626 119.800 0.247 0.000 2.278 52 Q HA 0.504 4.843 4.340 -0.001 0.000 0.257 52 Q C -1.048 175.110 176.000 0.264 0.000 0.928 52 Q CA -0.559 55.388 55.803 0.240 0.000 0.932 52 Q CB 2.122 31.053 28.738 0.323 0.000 1.221 52 Q HN 0.518 nan 8.270 nan 0.000 0.434 53 V N 4.559 124.585 119.914 0.186 0.000 2.417 53 V HA 0.537 4.656 4.120 -0.001 0.000 0.291 53 V C -0.055 176.111 176.094 0.120 0.000 1.024 53 V CA -0.452 61.935 62.300 0.145 0.000 0.861 53 V CB 1.355 33.235 31.823 0.095 0.000 0.985 53 V HN 0.736 nan 8.190 nan 0.000 0.436 54 M N 3.630 123.300 119.600 0.116 0.000 2.644 54 M HA 0.771 5.251 4.480 -0.001 0.000 0.304 54 M C -0.331 176.023 176.300 0.089 0.000 1.215 54 M CA -0.318 55.041 55.300 0.099 0.000 0.871 54 M CB 2.715 35.363 32.600 0.080 0.000 1.740 54 M HN 0.730 nan 8.290 nan 0.000 0.464 55 S N 0.282 116.043 115.700 0.102 0.000 2.607 55 S HA 1.015 5.484 4.470 -0.001 0.000 0.273 55 S C -1.334 173.361 174.600 0.158 0.000 1.148 55 S CA -0.750 57.511 58.200 0.102 0.000 0.833 55 S CB 2.229 65.453 63.200 0.040 0.000 1.130 55 S HN 1.084 nan 8.310 nan 0.000 0.470 56 A N -0.234 122.698 122.820 0.186 0.000 2.610 56 A HA 0.907 5.226 4.320 -0.001 0.000 0.291 56 A C -0.483 177.211 177.584 0.183 0.000 1.086 56 A CA -0.405 51.777 52.037 0.242 0.000 0.677 56 A CB 0.720 19.949 19.000 0.382 0.000 1.278 56 A HN 2.318 nan 8.150 nan 0.000 0.414 57 c N -0.575 117.969 118.600 -0.093 0.000 3.291 57 c HA 0.806 5.375 4.570 -0.001 0.000 0.316 57 c C -0.325 173.064 174.090 -1.168 0.000 1.391 57 c CA -1.087 54.920 56.329 -0.538 0.000 1.394 57 c CB 1.001 43.317 42.510 -0.323 0.000 1.744 57 c HN 1.125 nan 8.230 nan 0.000 0.461 58 K N 1.683 121.157 120.400 -1.543 0.000 2.402 58 K HA 0.289 4.608 4.320 -0.001 0.000 0.285 58 K C -2.339 173.860 176.600 -0.667 0.000 1.054 58 K CA -0.718 54.668 56.287 -1.501 0.000 1.001 58 K CB 0.224 32.081 32.500 -1.071 0.000 0.946 58 K HN 0.429 nan 8.250 nan 0.000 0.473 59 P HA -0.094 nan 4.420 nan 0.000 0.262 59 P C -0.902 176.237 177.300 -0.268 0.000 1.182 59 P CA 0.629 63.510 63.100 -0.365 0.000 0.761 59 P CB 0.320 31.906 31.700 -0.191 0.000 0.795 60 H N -0.309 118.674 119.070 -0.145 0.000 3.631 60 H HA -0.211 4.344 4.556 -0.003 0.000 0.202 60 H C 0.031 175.289 175.328 -0.117 0.000 1.029 60 H CA 1.340 57.322 56.048 -0.110 0.000 1.208 60 H CB -1.488 28.228 29.762 -0.076 0.000 1.124 60 H HN 0.483 nan 8.280 nan 0.000 0.329 61 D N -0.406 119.924 120.400 -0.116 0.000 3.256 61 D HA 0.158 4.797 4.640 -0.001 0.000 0.332 61 D C 1.096 177.278 176.300 -0.197 0.000 1.327 61 D CA 0.296 54.227 54.000 -0.115 0.000 0.735 61 D CB -0.627 40.125 40.800 -0.081 0.000 1.280 61 D HN 0.263 nan 8.370 nan 0.000 0.572 62 c N -0.212 118.258 118.600 -0.217 0.000 2.425 62 c HA 0.093 4.662 4.570 -0.001 0.000 0.277 62 c C 2.547 176.515 174.090 -0.203 0.000 1.280 62 c CA 1.614 57.789 56.329 -0.256 0.000 1.744 62 c CB -1.156 41.216 42.510 -0.231 0.000 1.989 62 c HN 0.582 nan 8.230 nan 0.000 0.491 63 G N -0.951 107.761 108.800 -0.148 0.000 2.744 63 G HA2 0.024 3.984 3.960 -0.001 0.000 0.211 63 G HA3 0.024 3.984 3.960 -0.001 0.000 0.211 63 G C 1.815 176.646 174.900 -0.115 0.000 1.143 63 G CA 0.943 45.969 45.100 -0.122 0.000 0.788 63 G HN 0.569 nan 8.290 nan 0.000 0.534 64 S N -0.666 114.963 115.700 -0.118 0.000 2.475 64 S HA 0.194 4.663 4.470 -0.001 0.000 0.224 64 S C 0.766 175.306 174.600 -0.099 0.000 1.042 64 S CA 0.236 58.383 58.200 -0.089 0.000 0.935 64 S CB 0.282 63.447 63.200 -0.059 0.000 0.801 64 S HN 0.388 nan 8.310 nan 0.000 0.509 65 Q N 1.259 120.980 119.800 -0.131 0.000 2.263 65 Q HA 0.433 4.773 4.340 -0.001 0.000 0.266 65 Q C -1.046 174.888 176.000 -0.110 0.000 1.002 65 Q CA -0.634 55.119 55.803 -0.084 0.000 0.790 65 Q CB 2.328 31.190 28.738 0.208 0.000 1.272 65 Q HN 0.263 nan 8.270 nan 0.000 0.435 66 R N 2.293 122.710 120.500 -0.138 0.000 2.734 66 R HA 0.690 5.029 4.340 -0.001 0.000 0.271 66 R C -1.504 174.813 176.300 0.029 0.000 1.021 66 R CA -0.776 55.331 56.100 0.012 0.000 0.893 66 R CB 1.686 31.912 30.300 -0.124 0.000 1.244 66 R HN 0.678 nan 8.270 nan 0.000 0.464 67 I N -0.162 120.536 120.570 0.213 0.000 2.802 67 I HA 0.723 4.892 4.170 -0.001 0.000 0.298 67 I C -1.516 174.665 176.117 0.108 0.000 1.176 67 I CA -0.765 60.645 61.300 0.184 0.000 1.025 67 I CB 2.431 40.636 38.000 0.342 0.000 1.243 67 I HN 0.988 nan 8.210 nan 0.000 0.424 68 A N 5.971 128.824 122.820 0.056 0.000 2.435 68 A HA 0.859 5.178 4.320 -0.001 0.000 0.304 68 A C -1.809 175.820 177.584 0.076 0.000 1.064 68 A CA -0.480 51.587 52.037 0.052 0.000 0.727 68 A CB 1.966 20.970 19.000 0.006 0.000 1.284 68 A HN 0.415 nan 8.150 nan 0.000 0.415 69 V N 2.548 122.520 119.914 0.098 0.000 2.760 69 V HA 0.493 4.612 4.120 -0.001 0.000 0.309 69 V C -0.408 175.776 176.094 0.149 0.000 1.077 69 V CA -0.285 62.088 62.300 0.122 0.000 0.910 69 V CB 1.954 33.860 31.823 0.138 0.000 1.008 69 V HN 0.950 nan 8.190 nan 0.000 0.424 70 M N 4.145 123.840 119.600 0.158 0.000 2.149 70 M HA 0.428 4.907 4.480 -0.001 0.000 0.342 70 M C -1.518 174.990 176.300 0.347 0.000 1.068 70 M CA -0.214 55.193 55.300 0.179 0.000 0.991 70 M CB 1.750 34.340 32.600 -0.016 0.000 1.596 70 M HN 0.802 nan 8.290 nan 0.000 0.439 71 W N 3.314 124.734 121.300 0.199 0.000 2.739 71 W HA 0.507 5.168 4.660 0.002 0.000 0.331 71 W C -0.983 175.678 176.519 0.236 0.000 1.049 71 W CA -0.710 56.757 57.345 0.204 0.000 1.234 71 W CB 1.667 31.205 29.460 0.129 0.000 1.404 71 W HN 0.517 nan 8.180 nan 0.000 0.477 72 S N 4.260 119.804 115.700 -0.260 0.000 2.411 72 S HA 0.138 4.607 4.470 -0.001 0.000 0.294 72 S C 0.839 174.771 174.600 -1.113 0.000 1.115 72 S CA -0.158 57.713 58.200 -0.548 0.000 1.071 72 S CB 0.723 63.681 63.200 -0.403 0.000 0.967 72 S HN 0.688 nan 8.310 nan 0.000 0.488 73 E N 3.510 123.032 120.200 -1.130 0.000 2.265 73 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 73 E C 1.710 177.966 176.600 -0.573 0.000 0.996 73 E CA 0.729 56.425 56.400 -1.175 0.000 0.832 73 E CB 0.104 29.424 29.700 -0.634 0.000 0.756 73 E HN 0.687 nan 8.360 nan 0.000 0.491 74 K N 0.668 120.810 120.400 -0.431 0.000 2.098 74 K HA -0.061 4.259 4.320 -0.001 0.000 0.203 74 K C 2.059 178.542 176.600 -0.194 0.000 1.051 74 K CA 1.461 57.596 56.287 -0.254 0.000 0.957 74 K CB 0.163 32.533 32.500 -0.217 0.000 0.738 74 K HN 0.064 nan 8.250 nan 0.000 0.447 75 S N -0.578 114.993 115.700 -0.216 0.000 2.524 75 S HA 0.065 4.534 4.470 -0.001 0.000 0.215 75 S C 0.651 175.223 174.600 -0.047 0.000 0.986 75 S CA 0.239 58.375 58.200 -0.107 0.000 0.911 75 S CB -0.083 63.068 63.200 -0.082 0.000 0.805 75 S HN 0.546 nan 8.310 nan 0.000 0.501 76 N N 0.567 119.201 118.700 -0.111 0.000 2.900 76 N HA -0.200 4.539 4.740 -0.001 0.000 0.240 76 N C -0.865 174.812 175.510 0.279 0.000 0.953 76 N CA 0.644 53.784 53.050 0.151 0.000 0.950 76 N CB -1.062 37.564 38.487 0.232 0.000 1.102 76 N HN 0.684 nan 8.380 nan 0.000 0.593 77 Q N 1.010 120.891 119.800 0.134 0.000 2.352 77 Q HA 0.397 4.736 4.340 -0.001 0.000 0.260 77 Q C 0.322 176.526 176.000 0.339 0.000 0.976 77 Q CA 0.516 56.443 55.803 0.207 0.000 0.881 77 Q CB 0.907 29.737 28.738 0.153 0.000 1.235 77 Q HN 0.372 nan 8.270 nan 0.000 0.419 78 M N -0.693 119.096 119.600 0.315 0.000 2.501 78 M HA 0.702 5.182 4.480 -0.001 0.000 0.293 78 M C -1.010 175.399 176.300 0.181 0.000 1.192 78 M CA -0.829 54.660 55.300 0.315 0.000 0.886 78 M CB 2.475 35.284 32.600 0.347 0.000 1.710 78 M HN 0.578 nan 8.290 nan 0.000 0.457 79 T N -0.545 114.100 114.554 0.151 0.000 2.906 79 T HA 0.981 5.331 4.350 -0.001 0.000 0.295 79 T C -0.291 174.472 174.700 0.105 0.000 1.075 79 T CA -0.322 61.841 62.100 0.106 0.000 1.005 79 T CB 2.064 70.981 68.868 0.081 0.000 1.136 79 T HN 1.157 nan 8.240 nan 0.000 0.498 80 G N 0.028 108.888 108.800 0.099 0.000 2.727 80 G HA2 0.689 4.648 3.960 -0.001 0.000 0.289 80 G HA3 0.689 4.648 3.960 -0.001 0.000 0.289 80 G C -2.184 172.758 174.900 0.069 0.000 1.418 80 G CA -0.914 44.231 45.100 0.075 0.000 0.818 80 G HN 1.075 nan 8.290 nan 0.000 0.486 81 L N -0.403 120.807 121.223 -0.022 0.000 2.505 81 L HA 0.811 5.150 4.340 -0.001 0.000 0.266 81 L C -2.126 174.668 176.870 -0.127 0.000 0.954 81 L CA -0.855 53.853 54.840 -0.221 0.000 0.852 81 L CB 1.823 43.672 42.059 -0.351 0.000 1.282 81 L HN 0.519 nan 8.230 nan 0.000 0.403 82 F N 3.667 123.430 119.950 -0.312 0.000 2.469 82 F HA 0.809 5.335 4.527 -0.002 0.000 0.332 82 F C -0.297 175.393 175.800 -0.183 0.000 1.103 82 F CA -0.085 57.800 58.000 -0.192 0.000 0.979 82 F CB 1.974 40.862 39.000 -0.186 0.000 1.137 82 F HN 0.570 nan 8.300 nan 0.000 0.463 83 S N 3.547 118.751 115.700 -0.827 0.000 2.557 83 S HA 0.761 5.231 4.470 -0.001 0.000 0.291 83 S C -1.215 173.025 174.600 -0.599 0.000 1.116 83 S CA -0.304 57.579 58.200 -0.528 0.000 0.992 83 S CB 1.284 64.279 63.200 -0.341 0.000 1.028 83 S HN 0.716 nan 8.310 nan 0.000 0.484 84 T N 4.740 119.112 114.554 -0.303 0.000 2.848 84 T HA 0.527 4.877 4.350 -0.001 0.000 0.285 84 T C -0.722 173.935 174.700 -0.071 0.000 0.995 84 T CA -0.345 61.662 62.100 -0.155 0.000 0.970 84 T CB 0.943 69.814 68.868 0.005 0.000 0.976 84 T HN 0.591 nan 8.240 nan 0.000 0.441 85 I N 2.667 123.204 120.570 -0.054 0.000 2.321 85 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 85 I C 0.022 176.135 176.117 -0.006 0.000 0.998 85 I CA -0.638 60.646 61.300 -0.028 0.000 1.227 85 I CB 1.254 39.232 38.000 -0.036 0.000 1.368 85 I HN 0.516 nan 8.210 nan 0.000 0.466 86 D N 5.079 125.482 120.400 0.005 0.000 2.383 86 D HA 0.025 4.665 4.640 -0.001 0.000 0.252 86 D C 0.983 177.289 176.300 0.010 0.000 1.166 86 D CA 0.224 54.232 54.000 0.014 0.000 0.879 86 D CB 1.099 41.910 40.800 0.018 0.000 1.164 86 D HN 0.441 nan 8.370 nan 0.000 0.462 87 E N 2.710 122.917 120.200 0.011 0.000 2.110 87 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 87 E C 1.707 178.312 176.600 0.008 0.000 0.988 87 E CA 1.051 57.456 56.400 0.008 0.000 0.804 87 E CB -0.005 29.701 29.700 0.010 0.000 0.745 87 E HN 0.500 nan 8.360 nan 0.000 0.458 88 K N 0.592 120.999 120.400 0.011 0.000 2.057 88 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 88 K C 1.701 178.307 176.600 0.010 0.000 1.050 88 K CA 2.032 58.325 56.287 0.011 0.000 0.935 88 K CB -0.121 32.386 32.500 0.013 0.000 0.715 88 K HN 0.341 nan 8.250 nan 0.000 0.439 89 T N -3.784 110.777 114.554 0.011 0.000 2.971 89 T HA 0.186 4.535 4.350 -0.001 0.000 0.252 89 T C 0.827 175.533 174.700 0.011 0.000 1.022 89 T CA 0.413 62.520 62.100 0.012 0.000 0.980 89 T CB 0.188 69.064 68.868 0.014 0.000 1.044 89 T HN 0.206 nan 8.240 nan 0.000 0.501 90 S N 0.324 116.030 115.700 0.010 0.000 3.018 90 S HA -0.182 4.287 4.470 -0.001 0.000 0.274 90 S C 0.178 174.786 174.600 0.013 0.000 1.300 90 S CA 0.778 58.983 58.200 0.008 0.000 1.179 90 S CB -1.595 61.611 63.200 0.009 0.000 1.427 90 S HN 0.901 nan 8.310 nan 0.000 0.668 91 Q N 1.175 120.984 119.800 0.015 0.000 2.373 91 Q HA 0.370 4.710 4.340 -0.001 0.000 0.255 91 Q C -0.086 175.924 176.000 0.016 0.000 0.980 91 Q CA 0.227 56.041 55.803 0.019 0.000 0.882 91 Q CB 0.542 29.292 28.738 0.019 0.000 1.249 91 Q HN 0.459 nan 8.270 nan 0.000 0.438 92 E N 2.618 122.831 120.200 0.022 0.000 2.158 92 E HA 0.243 4.592 4.350 -0.001 0.000 0.271 92 E C -1.333 175.275 176.600 0.012 0.000 0.911 92 E CA -0.579 55.830 56.400 0.015 0.000 0.767 92 E CB 0.893 30.617 29.700 0.041 0.000 1.120 92 E HN 0.379 nan 8.360 nan 0.000 0.405 93 K N 4.902 125.299 120.400 -0.006 0.000 2.265 93 K HA 0.377 4.696 4.320 -0.001 0.000 0.267 93 K C -0.601 175.972 176.600 -0.044 0.000 0.994 93 K CA -0.513 55.775 56.287 0.000 0.000 0.860 93 K CB 1.171 33.686 32.500 0.026 0.000 1.099 93 K HN 0.462 nan 8.250 nan 0.000 0.448 94 L N 2.112 123.294 121.223 -0.068 0.000 2.322 94 L HA 0.417 4.756 4.340 -0.001 0.000 0.279 94 L C -0.001 176.728 176.870 -0.235 0.000 1.036 94 L CA -0.639 54.068 54.840 -0.222 0.000 0.807 94 L CB 1.796 43.657 42.059 -0.330 0.000 1.226 94 L HN 0.535 nan 8.230 nan 0.000 0.433 95 T N 0.816 115.193 114.554 -0.296 0.000 2.809 95 T HA 0.335 4.684 4.350 -0.001 0.000 0.284 95 T C -0.967 173.507 174.700 -0.378 0.000 0.992 95 T CA -0.411 61.572 62.100 -0.196 0.000 0.957 95 T CB 0.553 69.397 68.868 -0.039 0.000 0.942 95 T HN 0.286 nan 8.240 nan 0.000 0.439 96 W N 3.551 124.834 121.300 -0.030 0.000 2.316 96 W HA 0.508 5.167 4.660 -0.001 0.000 0.311 96 W C -0.083 176.348 176.519 -0.147 0.000 1.217 96 W CA -0.924 56.393 57.345 -0.047 0.000 1.199 96 W CB 0.576 30.034 29.460 -0.002 0.000 1.202 96 W HN 0.386 nan 8.180 nan 0.000 0.528 97 L N 4.105 125.346 121.223 0.029 0.000 2.353 97 L HA 0.249 4.588 4.340 -0.001 0.000 0.269 97 L C 0.645 177.567 176.870 0.086 0.000 1.085 97 L CA -0.025 54.763 54.840 -0.087 0.000 0.938 97 L CB -0.108 41.849 42.059 -0.169 0.000 1.312 97 L HN 0.678 nan 8.230 nan 0.000 0.429 98 N N 1.261 120.042 118.700 0.135 0.000 2.523 98 N HA -0.037 4.703 4.740 -0.001 0.000 0.209 98 N C 1.575 177.138 175.510 0.089 0.000 1.039 98 N CA 1.047 54.165 53.050 0.114 0.000 1.002 98 N CB 0.567 39.120 38.487 0.109 0.000 1.270 98 N HN 0.359 nan 8.380 nan 0.000 0.481 99 V N -1.974 117.998 119.914 0.097 0.000 1.641 99 V HA -0.403 3.717 4.120 -0.001 0.000 0.040 99 V C 0.527 176.651 176.094 0.049 0.000 0.600 99 V CA 2.537 64.877 62.300 0.068 0.000 1.558 99 V CB -2.063 29.793 31.823 0.055 0.000 1.746 99 V HN 0.612 nan 8.190 nan 0.000 0.774 100 N N -0.905 117.825 118.700 0.051 0.000 2.257 100 N HA 0.085 4.824 4.740 -0.001 0.000 0.200 100 N C 0.166 175.694 175.510 0.031 0.000 1.163 100 N CA 0.437 53.512 53.050 0.042 0.000 0.891 100 N CB 0.445 38.963 38.487 0.053 0.000 1.067 100 N HN 0.746 nan 8.380 nan 0.000 0.497 101 D N -0.071 120.345 120.400 0.027 0.000 3.012 101 D HA -0.193 4.446 4.640 -0.001 0.000 0.222 101 D C 0.422 176.722 176.300 -0.001 0.000 1.167 101 D CA 0.734 54.737 54.000 0.006 0.000 0.854 101 D CB -1.289 39.514 40.800 0.005 0.000 1.107 101 D HN 0.442 nan 8.370 nan 0.000 0.421 102 A N -0.467 122.359 122.820 0.011 0.000 2.238 102 A HA 0.213 4.532 4.320 -0.001 0.000 0.210 102 A C 0.953 178.534 177.584 -0.004 0.000 1.179 102 A CA -0.137 51.909 52.037 0.015 0.000 0.827 102 A CB 0.351 19.377 19.000 0.044 0.000 0.856 102 A HN 0.187 nan 8.150 nan 0.000 0.488 103 L N 1.855 123.060 121.223 -0.031 0.000 2.410 103 L HA 0.347 4.687 4.340 -0.001 0.000 0.273 103 L C 0.746 177.555 176.870 -0.101 0.000 1.152 103 L CA 0.209 55.007 54.840 -0.070 0.000 0.855 103 L CB 0.766 42.769 42.059 -0.093 0.000 1.129 103 L HN 0.333 nan 8.230 nan 0.000 0.463 104 S N 4.165 119.810 115.700 -0.090 0.000 2.730 104 S HA 0.435 4.904 4.470 -0.001 0.000 0.284 104 S C 1.439 175.958 174.600 -0.136 0.000 1.153 104 S CA -0.709 57.433 58.200 -0.096 0.000 0.995 104 S CB 0.679 63.848 63.200 -0.052 0.000 1.058 104 S HN 0.595 nan 8.310 nan 0.000 0.552 105 I N 0.743 121.231 120.570 -0.135 0.000 2.194 105 I HA -0.224 3.945 4.170 -0.001 0.000 0.246 105 I C 1.741 177.786 176.117 -0.120 0.000 1.093 105 I CA 1.701 62.911 61.300 -0.150 0.000 1.355 105 I CB -0.445 37.475 38.000 -0.133 0.000 1.046 105 I HN 0.647 nan 8.210 nan 0.000 0.413 106 D N 0.652 120.988 120.400 -0.107 0.000 2.183 106 D HA -0.091 4.548 4.640 -0.001 0.000 0.203 106 D C 2.176 178.510 176.300 0.056 0.000 0.969 106 D CA 1.380 55.331 54.000 -0.081 0.000 0.842 106 D CB -0.445 40.287 40.800 -0.113 0.000 0.957 106 D HN 0.392 nan 8.370 nan 0.000 0.484 107 G N 1.045 109.849 108.800 0.006 0.000 2.418 107 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 107 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 107 G C 1.636 176.564 174.900 0.045 0.000 1.158 107 G CA 0.602 45.702 45.100 -0.001 0.000 0.771 107 G HN 0.259 nan 8.290 nan 0.000 0.545 108 K N -0.128 120.249 120.400 -0.039 0.000 2.057 108 K HA -0.065 4.254 4.320 -0.001 0.000 0.207 108 K C 2.761 179.506 176.600 0.242 0.000 1.049 108 K CA 1.600 57.882 56.287 -0.009 0.000 0.931 108 K CB -0.321 31.926 32.500 -0.422 0.000 0.714 108 K HN 0.212 nan 8.250 nan 0.000 0.440 109 T N 0.991 115.637 114.554 0.152 0.000 2.746 109 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 109 T C 2.015 176.878 174.700 0.272 0.000 1.039 109 T CA 1.125 63.366 62.100 0.235 0.000 1.142 109 T CB -0.165 68.819 68.868 0.192 0.000 0.866 109 T HN -0.052 nan 8.240 nan 0.000 0.444 110 V N 1.370 121.425 119.914 0.236 0.000 2.343 110 V HA -0.096 4.023 4.120 -0.001 0.000 0.247 110 V C 2.466 178.590 176.094 0.049 0.000 1.051 110 V CA 1.400 63.771 62.300 0.119 0.000 1.036 110 V CB -0.609 31.305 31.823 0.153 0.000 0.654 110 V HN 0.428 nan 8.190 nan 0.000 0.451 111 L N -1.419 119.896 121.223 0.153 0.000 2.046 111 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 111 L C 2.341 179.284 176.870 0.120 0.000 1.077 111 L CA 1.775 56.703 54.840 0.146 0.000 0.747 111 L CB -0.549 41.675 42.059 0.274 0.000 0.896 111 L HN 0.346 nan 8.230 nan 0.000 0.432 112 F N 0.637 120.642 119.950 0.091 0.000 2.171 112 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 112 F C 2.418 178.195 175.800 -0.038 0.000 1.090 112 F CA 1.170 59.191 58.000 0.035 0.000 1.293 112 F CB -0.187 38.882 39.000 0.115 0.000 1.013 112 F HN -0.002 nan 8.300 nan 0.000 0.486 113 A N 0.163 122.970 122.820 -0.021 0.000 1.972 113 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 113 A C 2.375 179.776 177.584 -0.304 0.000 1.169 113 A CA 1.636 53.514 52.037 -0.266 0.000 0.635 113 A CB -1.428 17.079 19.000 -0.821 0.000 0.810 113 A HN 0.474 nan 8.150 nan 0.000 0.446 114 A N 0.365 123.045 122.820 -0.234 0.000 1.855 114 A HA 0.052 4.372 4.320 -0.001 0.000 0.215 114 A C 2.037 179.526 177.584 -0.159 0.000 1.191 114 A CA 1.664 53.604 52.037 -0.161 0.000 0.613 114 A CB -0.732 18.219 19.000 -0.083 0.000 0.829 114 A HN 1.050 nan 8.150 nan 0.000 0.442 115 L N -0.721 120.383 121.223 -0.198 0.000 2.291 115 L HA 0.029 4.368 4.340 -0.001 0.000 0.214 115 L C 2.055 178.749 176.870 -0.293 0.000 1.120 115 L CA 2.413 57.125 54.840 -0.213 0.000 0.799 115 L CB -1.858 40.076 42.059 -0.208 0.000 0.925 115 L HN 0.374 nan 8.230 nan 0.000 0.446 116 T N -3.962 110.345 114.554 -0.412 0.000 2.942 116 T HA 0.390 4.740 4.350 -0.001 0.000 0.265 116 T C 1.647 176.234 174.700 -0.189 0.000 1.062 116 T CA 0.789 62.671 62.100 -0.364 0.000 1.139 116 T CB -0.216 68.374 68.868 -0.463 0.000 0.883 116 T HN 0.771 nan 8.240 nan 0.000 0.468 117 G N -0.129 108.578 108.800 -0.156 0.000 2.229 117 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.189 117 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.189 117 G C 1.164 176.040 174.900 -0.040 0.000 1.000 117 G CA 0.451 45.497 45.100 -0.091 0.000 0.663 117 G HN 0.460 nan 8.290 nan 0.000 0.493 118 S N -0.190 115.505 115.700 -0.008 0.000 2.402 118 S HA -0.005 4.464 4.470 -0.001 0.000 0.229 118 S C 2.220 176.928 174.600 0.179 0.000 1.021 118 S CA 1.474 59.776 58.200 0.171 0.000 0.974 118 S CB -0.114 63.276 63.200 0.316 0.000 0.800 118 S HN 0.582 nan 8.310 nan 0.000 0.484 119 L N 2.299 123.462 121.223 -0.100 0.000 2.046 119 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 119 L C 2.319 179.219 176.870 0.048 0.000 1.077 119 L CA 1.836 56.623 54.840 -0.088 0.000 0.747 119 L CB -0.658 41.256 42.059 -0.241 0.000 0.896 119 L HN 0.223 nan 8.230 nan 0.000 0.432 120 E N -0.420 119.776 120.200 -0.007 0.000 2.077 120 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 120 E C 1.664 178.235 176.600 -0.049 0.000 0.989 120 E CA 1.237 57.627 56.400 -0.015 0.000 0.800 120 E CB -0.136 29.543 29.700 -0.035 0.000 0.746 120 E HN 0.612 nan 8.360 nan 0.000 0.452 121 N N 0.153 118.787 118.700 -0.110 0.000 2.396 121 N HA -0.090 4.649 4.740 -0.001 0.000 0.180 121 N C 0.015 175.173 175.510 -0.586 0.000 1.028 121 N CA 0.803 53.644 53.050 -0.347 0.000 0.893 121 N CB 0.050 38.280 38.487 -0.428 0.000 0.967 121 N HN 0.299 nan 8.380 nan 0.000 0.440 122 H N -0.478 118.680 119.070 0.148 0.000 2.429 122 H HA 0.176 4.732 4.556 -0.001 0.000 0.231 122 H C -1.601 173.838 175.328 0.185 0.000 1.416 122 H CA -1.266 54.873 56.048 0.151 0.000 1.443 122 H CB 1.467 31.333 29.762 0.173 0.000 1.591 122 H HN 0.077 nan 8.280 nan 0.000 0.507 123 P HA -0.185 nan 4.420 nan 0.000 0.216 123 P C 0.417 177.802 177.300 0.142 0.000 1.154 123 P CA 1.394 64.576 63.100 0.136 0.000 0.865 123 P CB 0.527 32.271 31.700 0.074 0.000 0.789 124 D N -1.152 119.314 120.400 0.110 0.000 2.615 124 D HA 0.194 4.833 4.640 -0.001 0.000 0.236 124 D C 1.471 177.772 176.300 0.002 0.000 1.233 124 D CA 0.083 54.116 54.000 0.054 0.000 0.829 124 D CB -0.226 40.589 40.800 0.025 0.000 1.024 124 D HN 0.235 nan 8.370 nan 0.000 0.490 125 G N -0.452 108.367 108.800 0.032 0.000 3.337 125 G HA2 0.087 4.046 3.960 -0.001 0.000 0.246 125 G HA3 0.087 4.046 3.960 -0.001 0.000 0.246 125 G C 0.314 174.843 174.900 -0.618 0.000 1.131 125 G CA -0.217 44.731 45.100 -0.254 0.000 0.773 125 G HN 0.085 nan 8.290 nan 0.000 0.544 126 F N 0.688 120.492 119.950 -0.242 0.000 2.810 126 F HA 0.372 4.898 4.527 -0.001 0.000 0.353 126 F C 0.081 175.394 175.800 -0.812 0.000 1.227 126 F CA -1.071 56.627 58.000 -0.505 0.000 1.210 126 F CB 0.478 39.395 39.000 -0.138 0.000 1.039 126 F HN -0.118 nan 8.300 nan 0.000 0.509 127 N N 1.173 119.528 118.700 -0.574 0.000 2.414 127 N HA 0.235 4.975 4.740 -0.001 0.000 0.256 127 N C -1.046 174.135 175.510 -0.548 0.000 1.029 127 N CA -0.039 52.764 53.050 -0.411 0.000 0.948 127 N CB 0.686 39.077 38.487 -0.159 0.000 1.102 127 N HN -0.006 nan 8.380 nan 0.000 0.496 128 F N 2.008 122.010 119.950 0.088 0.000 2.389 128 F HA 0.362 4.888 4.527 -0.001 0.000 0.327 128 F C 0.957 176.792 175.800 0.058 0.000 1.204 128 F CA -0.770 57.268 58.000 0.062 0.000 1.209 128 F CB 0.268 39.309 39.000 0.069 0.000 1.460 128 F HN 0.021 nan 8.300 nan 0.000 0.537 129 R N 0.211 120.802 120.500 0.151 0.000 2.615 129 R HA 0.652 4.991 4.340 -0.001 0.000 0.270 129 R C 0.080 176.438 176.300 0.096 0.000 1.081 129 R CA -0.272 55.892 56.100 0.106 0.000 1.154 129 R CB 1.018 31.353 30.300 0.059 0.000 1.063 129 R HN 0.307 nan 8.270 nan 0.000 0.519 130 S N 0.000 115.745 115.700 0.074 0.000 2.498 130 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 130 S CA 0.000 58.233 58.200 0.055 0.000 1.107 130 S CB 0.000 63.233 63.200 0.055 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517