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 2uul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 K N 2.698 123.043 120.400 -0.092 0.000 2.110 2 K HA -0.019 4.301 4.320 -0.000 0.000 0.246 2 K C -0.261 176.287 176.600 -0.086 0.000 1.338 2 K CA 1.178 57.418 56.287 -0.079 0.000 1.363 2 K CB -0.175 32.285 32.500 -0.065 0.000 0.786 2 K HN 0.546 nan 8.250 nan 0.000 0.466 3 T N 1.596 116.100 114.554 -0.082 0.000 2.893 3 T HA 0.373 4.723 4.350 -0.000 0.000 0.291 3 T C -2.008 172.643 174.700 -0.082 0.000 1.028 3 T CA -2.213 59.838 62.100 -0.083 0.000 0.995 3 T CB 1.870 70.683 68.868 -0.092 0.000 1.051 3 T HN 0.095 nan 8.240 nan 0.000 0.470 4 P HA -0.156 nan 4.420 nan 0.000 0.217 4 P C 1.763 178.998 177.300 -0.109 0.000 1.162 4 P CA 1.308 64.349 63.100 -0.099 0.000 0.901 4 P CB -0.041 31.581 31.700 -0.130 0.000 0.793 5 L N -1.380 119.761 121.223 -0.136 0.000 2.017 5 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 5 L C 2.648 179.474 176.870 -0.075 0.000 1.073 5 L CA 2.542 57.313 54.840 -0.114 0.000 0.745 5 L CB -1.965 40.022 42.059 -0.120 0.000 0.894 5 L HN 0.186 nan 8.230 nan 0.000 0.432 6 T N -4.030 110.480 114.554 -0.072 0.000 2.812 6 T HA -0.168 4.182 4.350 -0.000 0.000 0.264 6 T C 1.537 176.204 174.700 -0.055 0.000 1.042 6 T CA 1.188 63.252 62.100 -0.059 0.000 1.140 6 T CB -0.314 68.517 68.868 -0.062 0.000 0.870 6 T HN 0.122 nan 8.240 nan 0.000 0.445 7 D N 2.056 122.422 120.400 -0.057 0.000 2.106 7 D HA -0.057 4.583 4.640 -0.000 0.000 0.191 7 D C 2.423 178.697 176.300 -0.044 0.000 0.997 7 D CA 1.772 55.743 54.000 -0.048 0.000 0.834 7 D CB -0.700 40.072 40.800 -0.048 0.000 0.956 7 D HN 0.534 nan 8.370 nan 0.000 0.448 8 A N -0.130 122.661 122.820 -0.048 0.000 1.865 8 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 8 A C 2.541 180.103 177.584 -0.038 0.000 1.191 8 A CA 1.898 53.909 52.037 -0.042 0.000 0.623 8 A CB -0.976 17.994 19.000 -0.050 0.000 0.826 8 A HN 0.197 nan 8.150 nan 0.000 0.444 9 V N -0.636 119.254 119.914 -0.040 0.000 2.490 9 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 9 V C 2.762 178.831 176.094 -0.042 0.000 1.061 9 V CA 2.265 64.541 62.300 -0.040 0.000 1.064 9 V CB -0.550 31.249 31.823 -0.040 0.000 0.670 9 V HN 0.618 nan 8.190 nan 0.000 0.461 10 S N -0.468 115.208 115.700 -0.041 0.000 2.371 10 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 10 S C 2.126 176.705 174.600 -0.035 0.000 1.029 10 S CA 1.823 59.999 58.200 -0.040 0.000 0.978 10 S CB -0.254 62.922 63.200 -0.040 0.000 0.833 10 S HN 0.783 nan 8.310 nan 0.000 0.466 11 T N 2.232 116.767 114.554 -0.031 0.000 2.674 11 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 11 T C 2.068 176.753 174.700 -0.026 0.000 1.039 11 T CA 1.262 63.347 62.100 -0.025 0.000 1.150 11 T CB -0.926 67.930 68.868 -0.020 0.000 0.864 11 T HN 0.447 nan 8.240 nan 0.000 0.427 12 A N 2.225 125.029 122.820 -0.028 0.000 1.869 12 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 12 A C 2.187 179.744 177.584 -0.045 0.000 1.203 12 A CA 2.377 54.396 52.037 -0.029 0.000 0.638 12 A CB -1.210 17.772 19.000 -0.030 0.000 0.831 12 A HN 0.493 nan 8.150 nan 0.000 0.450 13 D N -0.476 119.890 120.400 -0.056 0.000 2.149 13 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 13 D C 2.286 178.556 176.300 -0.050 0.000 0.990 13 D CA 1.870 55.831 54.000 -0.066 0.000 0.839 13 D CB -0.154 40.608 40.800 -0.063 0.000 0.948 13 D HN 0.499 nan 8.370 nan 0.000 0.460 14 S N -0.920 114.757 115.700 -0.038 0.000 2.447 14 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 14 S C 1.485 176.070 174.600 -0.025 0.000 1.006 14 S CA 0.730 58.912 58.200 -0.030 0.000 0.957 14 S CB -0.258 62.927 63.200 -0.025 0.000 0.773 14 S HN 0.334 nan 8.310 nan 0.000 0.507 15 Q N 0.251 120.037 119.800 -0.024 0.000 2.198 15 Q HA 0.399 4.739 4.340 -0.000 0.000 0.209 15 Q C 1.017 177.006 176.000 -0.019 0.000 0.848 15 Q CA 0.133 55.927 55.803 -0.016 0.000 0.974 15 Q CB 0.439 29.172 28.738 -0.008 0.000 1.115 15 Q HN 0.630 nan 8.270 nan 0.000 0.494 16 G N 2.532 111.311 108.800 -0.036 0.000 2.361 16 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.294 16 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.294 16 G C -0.108 174.762 174.900 -0.050 0.000 1.004 16 G CA 0.846 45.915 45.100 -0.050 0.000 0.870 16 G HN 0.419 nan 8.290 nan 0.000 0.510 17 R N -1.704 118.772 120.500 -0.041 0.000 2.854 17 R HA 0.770 5.110 4.340 -0.000 0.000 0.271 17 R C -0.291 176.005 176.300 -0.007 0.000 0.996 17 R CA -1.263 54.845 56.100 0.014 0.000 0.961 17 R CB 1.191 31.524 30.300 0.055 0.000 1.182 17 R HN -0.032 nan 8.270 nan 0.000 0.479 18 F N 1.054 120.997 119.950 -0.011 0.000 2.490 18 F HA 0.154 4.681 4.527 -0.000 0.000 0.336 18 F C 0.917 176.708 175.800 -0.016 0.000 1.178 18 F CA -0.265 57.727 58.000 -0.013 0.000 1.301 18 F CB 0.539 39.532 39.000 -0.012 0.000 1.175 18 F HN 0.227 nan 8.300 nan 0.000 0.593 19 L N 2.654 123.987 121.223 0.183 0.000 2.534 19 L HA 0.058 4.398 4.340 -0.000 0.000 0.271 19 L C 0.616 177.535 176.870 0.082 0.000 1.178 19 L CA -0.077 54.816 54.840 0.089 0.000 0.907 19 L CB -0.032 42.061 42.059 0.057 0.000 1.164 19 L HN 0.728 nan 8.230 nan 0.000 0.482 20 S N 1.171 116.898 115.700 0.046 0.000 2.719 20 S HA 0.229 4.699 4.470 -0.000 0.000 0.285 20 S C 1.309 175.910 174.600 0.001 0.000 1.137 20 S CA -0.098 58.118 58.200 0.027 0.000 1.012 20 S CB 1.475 64.690 63.200 0.026 0.000 1.134 20 S HN 0.685 nan 8.310 nan 0.000 0.544 21 S N 0.244 115.944 115.700 -0.000 0.000 2.400 21 S HA -0.133 4.337 4.470 -0.000 0.000 0.232 21 S C 1.781 176.373 174.600 -0.014 0.000 1.025 21 S CA 1.807 60.002 58.200 -0.008 0.000 0.993 21 S CB -1.827 61.383 63.200 0.016 0.000 0.808 21 S HN 0.788 nan 8.310 nan 0.000 0.478 22 T N 2.606 117.159 114.554 -0.001 0.000 2.597 22 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 22 T C 1.712 176.400 174.700 -0.021 0.000 1.053 22 T CA 2.193 64.293 62.100 -0.001 0.000 1.165 22 T CB -0.680 68.190 68.868 0.003 0.000 0.863 22 T HN 0.587 nan 8.240 nan 0.000 0.427 23 E N 0.529 120.711 120.200 -0.030 0.000 2.153 23 E HA -0.029 4.320 4.350 -0.000 0.000 0.194 23 E C 2.176 178.721 176.600 -0.093 0.000 0.988 23 E CA 0.623 56.995 56.400 -0.047 0.000 0.811 23 E CB -0.312 29.368 29.700 -0.032 0.000 0.746 23 E HN 0.491 nan 8.360 nan 0.000 0.466 24 I N 0.454 120.944 120.570 -0.133 0.000 2.252 24 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 24 I C 2.175 178.057 176.117 -0.392 0.000 1.102 24 I CA 1.320 62.441 61.300 -0.299 0.000 1.385 24 I CB -0.702 37.103 38.000 -0.325 0.000 1.064 24 I HN 0.198 nan 8.210 nan 0.000 0.414 25 Q N 0.441 120.153 119.800 -0.147 0.000 2.135 25 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 25 Q C 2.445 178.479 176.000 0.057 0.000 0.981 25 Q CA 1.387 57.222 55.803 0.054 0.000 0.856 25 Q CB -0.043 28.758 28.738 0.105 0.000 0.902 25 Q HN 0.361 nan 8.270 nan 0.000 0.425 26 V N 0.611 120.516 119.914 -0.016 0.000 2.261 26 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 26 V C 2.230 178.290 176.094 -0.055 0.000 1.047 26 V CA 1.935 64.218 62.300 -0.027 0.000 1.015 26 V CB -1.024 30.769 31.823 -0.050 0.000 0.642 26 V HN 0.443 nan 8.190 nan 0.000 0.446 27 A N -0.478 122.284 122.820 -0.098 0.000 1.940 27 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 27 A C 2.047 179.686 177.584 0.092 0.000 1.176 27 A CA 1.797 53.762 52.037 -0.119 0.000 0.631 27 A CB -0.693 18.331 19.000 0.041 0.000 0.814 27 A HN 0.421 nan 8.150 nan 0.000 0.446 28 F N 0.384 120.422 119.950 0.148 0.000 2.025 28 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 28 F C 2.736 178.592 175.800 0.093 0.000 1.132 28 F CA 0.886 58.985 58.000 0.165 0.000 1.191 28 F CB -1.446 37.612 39.000 0.098 0.000 0.963 28 F HN 0.263 nan 8.300 nan 0.000 0.481 29 G N -0.585 108.367 108.800 0.253 0.000 2.574 29 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.220 29 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.220 29 G C 1.759 176.685 174.900 0.043 0.000 1.173 29 G CA 1.574 46.741 45.100 0.111 0.000 0.772 29 G HN 0.295 nan 8.290 nan 0.000 0.585 30 R N -0.016 120.447 120.500 -0.062 0.000 2.080 30 R HA -0.026 4.314 4.340 -0.000 0.000 0.236 30 R C 2.325 178.550 176.300 -0.125 0.000 1.137 30 R CA 1.685 57.676 56.100 -0.181 0.000 0.943 30 R CB -0.937 29.131 30.300 -0.387 0.000 0.846 30 R HN 0.335 nan 8.270 nan 0.000 0.431 31 F N 0.896 120.898 119.950 0.087 0.000 2.171 31 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 31 F C 2.587 178.428 175.800 0.069 0.000 1.090 31 F CA 1.316 59.365 58.000 0.082 0.000 1.293 31 F CB -0.590 38.478 39.000 0.113 0.000 1.013 31 F HN 0.040 nan 8.300 nan 0.000 0.486 32 R N 0.685 121.325 120.500 0.233 0.000 2.080 32 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 32 R C 2.216 178.568 176.300 0.088 0.000 1.137 32 R CA 1.869 58.046 56.100 0.129 0.000 0.943 32 R CB -0.774 29.578 30.300 0.086 0.000 0.846 32 R HN 0.266 nan 8.270 nan 0.000 0.431 33 Q N 0.137 119.978 119.800 0.067 0.000 2.124 33 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 33 Q C 1.852 177.884 176.000 0.054 0.000 0.977 33 Q CA 2.170 57.999 55.803 0.043 0.000 0.850 33 Q CB -0.418 28.333 28.738 0.022 0.000 0.901 33 Q HN 0.399 nan 8.270 nan 0.000 0.429 34 A N 0.371 123.234 122.820 0.072 0.000 1.997 34 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 34 A C 2.254 179.884 177.584 0.077 0.000 1.172 34 A CA 2.681 54.767 52.037 0.081 0.000 0.645 34 A CB -1.304 17.771 19.000 0.124 0.000 0.813 34 A HN 0.514 nan 8.150 nan 0.000 0.454 35 K N -0.593 119.852 120.400 0.075 0.000 1.977 35 K HA -0.025 4.295 4.320 -0.000 0.000 0.218 35 K C 2.531 179.156 176.600 0.043 0.000 1.051 35 K CA 2.591 58.912 56.287 0.056 0.000 0.953 35 K CB -1.694 30.835 32.500 0.049 0.000 0.727 35 K HN 1.164 nan 8.250 nan 0.000 0.445 36 A N 0.819 123.660 122.820 0.036 0.000 1.884 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 36 A C 2.874 180.476 177.584 0.031 0.000 1.197 36 A CA 2.608 54.660 52.037 0.025 0.000 0.637 36 A CB -1.517 17.492 19.000 0.015 0.000 0.827 36 A HN 0.916 nan 8.150 nan 0.000 0.450 37 G N -0.421 108.405 108.800 0.044 0.000 2.476 37 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 37 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 37 G C 1.567 176.501 174.900 0.056 0.000 1.164 37 G CA 1.246 46.382 45.100 0.060 0.000 0.768 37 G HN 0.467 nan 8.290 nan 0.000 0.560 38 L N 0.436 121.691 121.223 0.054 0.000 2.131 38 L HA 0.100 4.440 4.340 -0.000 0.000 0.206 38 L C 3.401 180.296 176.870 0.042 0.000 1.087 38 L CA 0.758 55.629 54.840 0.052 0.000 0.767 38 L CB -0.421 41.671 42.059 0.055 0.000 0.917 38 L HN 0.292 nan 8.230 nan 0.000 0.441 39 A N 0.493 123.334 122.820 0.035 0.000 1.883 39 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 39 A C 2.586 180.183 177.584 0.021 0.000 1.186 39 A CA 1.862 53.915 52.037 0.027 0.000 0.624 39 A CB -0.820 18.193 19.000 0.022 0.000 0.822 39 A HN 0.383 nan 8.150 nan 0.000 0.444 40 A N -0.074 122.756 122.820 0.016 0.000 1.903 40 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 40 A C 2.539 180.132 177.584 0.015 0.000 1.191 40 A CA 2.795 54.833 52.037 0.002 0.000 0.638 40 A CB -1.181 17.818 19.000 -0.001 0.000 0.823 40 A HN 1.215 nan 8.150 nan 0.000 0.451 41 A N -0.321 122.519 122.820 0.034 0.000 1.898 41 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 41 A C 1.961 179.566 177.584 0.035 0.000 1.181 41 A CA 1.798 53.859 52.037 0.040 0.000 0.620 41 A CB -0.653 18.381 19.000 0.056 0.000 0.819 41 A HN 0.560 nan 8.150 nan 0.000 0.442 42 N N 0.648 119.369 118.700 0.035 0.000 2.043 42 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 42 N C 1.951 177.479 175.510 0.030 0.000 1.037 42 N CA 1.797 54.867 53.050 0.033 0.000 0.851 42 N CB -0.725 37.780 38.487 0.030 0.000 1.027 42 N HN 0.459 nan 8.380 nan 0.000 0.422 43 A N 1.405 124.241 122.820 0.027 0.000 1.873 43 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 43 A C 2.461 180.067 177.584 0.037 0.000 1.193 43 A CA 1.247 53.301 52.037 0.029 0.000 0.629 43 A CB -0.955 18.058 19.000 0.022 0.000 0.826 43 A HN 0.260 nan 8.150 nan 0.000 0.447 44 L N -0.784 120.460 121.223 0.035 0.000 2.046 44 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 44 L C 2.847 179.743 176.870 0.044 0.000 1.077 44 L CA 1.813 56.682 54.840 0.048 0.000 0.747 44 L CB -0.985 41.101 42.059 0.044 0.000 0.896 44 L HN 0.401 nan 8.230 nan 0.000 0.432 45 T N -0.812 113.762 114.554 0.033 0.000 2.684 45 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 45 T C 2.109 176.829 174.700 0.033 0.000 1.036 45 T CA 1.839 63.956 62.100 0.029 0.000 1.148 45 T CB -0.316 68.569 68.868 0.029 0.000 0.863 45 T HN 0.545 nan 8.240 nan 0.000 0.436 46 S N 1.870 117.591 115.700 0.034 0.000 2.387 46 S HA 0.126 4.596 4.470 -0.000 0.000 0.226 46 S C 2.172 176.794 174.600 0.037 0.000 1.026 46 S CA 0.771 58.991 58.200 0.033 0.000 0.972 46 S CB -0.459 62.759 63.200 0.030 0.000 0.814 46 S HN 0.469 nan 8.310 nan 0.000 0.477 47 A N 1.089 123.937 122.820 0.045 0.000 2.261 47 A HA 0.665 4.985 4.320 -0.000 0.000 0.208 47 A C 2.144 179.763 177.584 0.059 0.000 1.223 47 A CA 0.859 52.928 52.037 0.053 0.000 0.833 47 A CB -1.189 17.849 19.000 0.063 0.000 0.830 47 A HN 0.816 nan 8.150 nan 0.000 0.483 48 A N 1.046 123.896 122.820 0.050 0.000 1.870 48 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 48 A C 1.806 179.418 177.584 0.047 0.000 1.224 48 A CA 2.208 54.274 52.037 0.048 0.000 0.650 48 A CB -0.653 18.367 19.000 0.035 0.000 0.836 48 A HN 0.489 nan 8.150 nan 0.000 0.454 49 D N -0.321 120.101 120.400 0.037 0.000 2.084 49 D HA -0.032 4.608 4.640 -0.000 0.000 0.194 49 D C 2.299 178.621 176.300 0.037 0.000 0.990 49 D CA 1.684 55.702 54.000 0.030 0.000 0.826 49 D CB -0.757 40.056 40.800 0.023 0.000 0.971 49 D HN 0.455 nan 8.370 nan 0.000 0.453 50 A N 0.830 123.678 122.820 0.048 0.000 1.917 50 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 50 A C 2.425 180.068 177.584 0.098 0.000 1.182 50 A CA 1.134 53.209 52.037 0.062 0.000 0.633 50 A CB -0.866 18.173 19.000 0.065 0.000 0.819 50 A HN 0.206 nan 8.150 nan 0.000 0.448 51 L N -0.763 120.527 121.223 0.112 0.000 2.005 51 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 51 L C 2.548 179.496 176.870 0.130 0.000 1.072 51 L CA 1.431 56.377 54.840 0.176 0.000 0.744 51 L CB -0.508 41.639 42.059 0.148 0.000 0.895 51 L HN 0.410 nan 8.230 nan 0.000 0.433 52 I N -0.877 119.729 120.570 0.060 0.000 2.058 52 I HA -0.344 3.826 4.170 -0.000 0.000 0.235 52 I C 2.685 178.758 176.117 -0.072 0.000 1.053 52 I CA 1.445 62.746 61.300 0.003 0.000 1.313 52 I CB -0.537 37.467 38.000 0.006 0.000 1.039 52 I HN 0.166 nan 8.210 nan 0.000 0.396 53 S N 0.858 116.528 115.700 -0.050 0.000 2.393 53 S HA -0.277 4.193 4.470 -0.000 0.000 0.235 53 S C 2.097 176.601 174.600 -0.160 0.000 1.061 53 S CA 1.855 60.012 58.200 -0.072 0.000 1.129 53 S CB -1.212 61.971 63.200 -0.027 0.000 1.011 53 S HN 0.707 nan 8.310 nan 0.000 0.436 54 G N 1.185 109.893 108.800 -0.152 0.000 2.491 54 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 54 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 54 G C 1.585 175.848 174.900 -1.062 0.000 1.180 54 G CA 1.302 46.189 45.100 -0.356 0.000 0.774 54 G HN 0.646 nan 8.290 nan 0.000 0.562 55 A N 1.277 123.588 122.820 -0.848 0.000 1.845 55 A HA 0.214 4.534 4.320 -0.000 0.000 0.215 55 A C 2.906 180.158 177.584 -0.553 0.000 1.195 55 A CA 2.717 54.326 52.037 -0.713 0.000 0.616 55 A CB -1.168 17.726 19.000 -0.176 0.000 0.832 55 A HN 1.042 nan 8.150 nan 0.000 0.443 56 A N -1.182 121.365 122.820 -0.455 0.000 1.896 56 A HA -0.346 3.974 4.320 -0.000 0.000 0.220 56 A C 2.151 179.196 177.584 -0.899 0.000 1.206 56 A CA 2.615 54.257 52.037 -0.659 0.000 0.647 56 A CB -0.767 17.972 19.000 -0.436 0.000 0.828 56 A HN 0.533 nan 8.150 nan 0.000 0.455 57 Q N -0.638 118.870 119.800 -0.486 0.000 2.096 57 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 57 Q C 2.180 178.007 176.000 -0.287 0.000 0.982 57 Q CA 2.208 57.864 55.803 -0.245 0.000 0.850 57 Q CB -0.709 27.939 28.738 -0.150 0.000 0.901 57 Q HN 0.639 nan 8.270 nan 0.000 0.422 58 A N -0.903 121.667 122.820 -0.417 0.000 1.908 58 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 58 A C 2.252 179.705 177.584 -0.218 0.000 1.181 58 A CA 1.715 53.576 52.037 -0.293 0.000 0.627 58 A CB -0.754 18.039 19.000 -0.345 0.000 0.818 58 A HN 0.259 nan 8.150 nan 0.000 0.445 59 V N -1.161 118.570 119.914 -0.305 0.000 2.270 59 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 59 V C 2.392 178.409 176.094 -0.128 0.000 1.043 59 V CA 1.848 64.038 62.300 -0.182 0.000 1.014 59 V CB -1.237 30.386 31.823 -0.335 0.000 0.645 59 V HN 0.630 nan 8.190 nan 0.000 0.447 60 Y N 1.417 121.605 120.300 -0.188 0.000 2.193 60 Y HA -0.213 4.337 4.550 -0.000 0.000 0.285 60 Y C 2.503 178.296 175.900 -0.178 0.000 1.166 60 Y CA 1.186 59.160 58.100 -0.210 0.000 1.181 60 Y CB -1.251 37.092 38.460 -0.194 0.000 0.976 60 Y HN 0.361 nan 8.280 nan 0.000 0.520 61 N N -0.999 117.686 118.700 -0.025 0.000 2.171 61 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 61 N C 2.158 177.582 175.510 -0.144 0.000 1.021 61 N CA 1.355 54.362 53.050 -0.071 0.000 0.854 61 N CB -0.694 37.752 38.487 -0.069 0.000 0.994 61 N HN 0.220 nan 8.380 nan 0.000 0.426 62 S N -0.484 115.072 115.700 -0.241 0.000 2.387 62 S HA 0.048 4.518 4.470 -0.000 0.000 0.226 62 S C 0.069 174.278 174.600 -0.652 0.000 1.026 62 S CA 0.715 58.619 58.200 -0.493 0.000 0.972 62 S CB -0.076 62.687 63.200 -0.728 0.000 0.814 62 S HN 0.208 nan 8.310 nan 0.000 0.477 63 F N 1.724 121.596 119.950 -0.129 0.000 2.471 63 F HA 0.428 4.955 4.527 -0.000 0.000 0.318 63 F C -1.784 173.747 175.800 -0.448 0.000 1.308 63 F CA -2.272 55.549 58.000 -0.298 0.000 1.162 63 F CB 1.136 39.837 39.000 -0.499 0.000 1.383 63 F HN 0.077 nan 8.300 nan 0.000 0.552 64 P HA -0.271 nan 4.420 nan 0.000 0.217 64 P C 1.567 178.784 177.300 -0.139 0.000 1.148 64 P CA 1.726 64.765 63.100 -0.102 0.000 0.828 64 P CB -0.263 31.419 31.700 -0.031 0.000 0.783 65 Y N 0.703 120.999 120.300 -0.007 0.000 2.241 65 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 65 Y C 2.188 177.971 175.900 -0.197 0.000 1.166 65 Y CA 1.634 59.678 58.100 -0.094 0.000 1.203 65 Y CB -2.663 35.755 38.460 -0.070 0.000 0.977 65 Y HN 0.001 nan 8.280 nan 0.000 0.529 66 T N -2.512 111.657 114.554 -0.640 0.000 3.025 66 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 66 T C 1.460 175.983 174.700 -0.294 0.000 1.126 66 T CA 1.330 63.151 62.100 -0.466 0.000 1.105 66 T CB -0.981 67.447 68.868 -0.734 0.000 0.884 66 T HN 0.669 nan 8.240 nan 0.000 0.522 67 T N -1.618 112.761 114.554 -0.292 0.000 3.044 67 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 67 T C 1.937 176.516 174.700 -0.202 0.000 1.081 67 T CA 0.323 62.239 62.100 -0.305 0.000 1.040 67 T CB -0.602 68.044 68.868 -0.371 0.000 0.962 67 T HN 0.739 nan 8.240 nan 0.000 0.506 68 C N -0.687 118.515 119.300 -0.163 0.000 3.757 68 C HA 0.575 5.035 4.460 -0.000 0.000 0.358 68 C C 0.865 175.783 174.990 -0.120 0.000 1.484 68 C CA -1.110 57.837 59.018 -0.118 0.000 1.862 68 C CB -1.230 26.458 27.740 -0.088 0.000 2.654 68 C HN 0.385 nan 8.230 nan 0.000 0.699 69 M N 2.878 122.354 119.600 -0.206 0.000 2.248 69 M HA 0.150 4.630 4.480 -0.000 0.000 0.345 69 M C 0.191 176.431 176.300 -0.099 0.000 1.243 69 M CA 0.989 56.127 55.300 -0.271 0.000 1.090 69 M CB 0.554 32.701 32.600 -0.755 0.000 1.683 69 M HN 0.386 nan 8.290 nan 0.000 0.450 70 Q N 1.959 121.753 119.800 -0.010 0.000 2.417 70 Q HA 0.553 4.893 4.340 -0.000 0.000 0.241 70 Q C 0.302 176.412 176.000 0.184 0.000 1.008 70 Q CA 0.559 56.402 55.803 0.066 0.000 0.901 70 Q CB 1.174 29.940 28.738 0.046 0.000 1.259 70 Q HN 0.964 nan 8.270 nan 0.000 0.489 71 G N 1.775 110.674 108.800 0.165 0.000 2.663 71 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 71 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 71 G C -2.282 172.740 174.900 0.204 0.000 1.288 71 G CA -0.433 44.777 45.100 0.183 0.000 0.836 71 G HN 0.453 nan 8.290 nan 0.000 0.584 72 P HA 0.034 nan 4.420 nan 0.000 0.224 72 P C 1.471 178.837 177.300 0.109 0.000 1.157 72 P CA 1.226 64.397 63.100 0.119 0.000 0.799 72 P CB -0.072 31.697 31.700 0.116 0.000 0.809 73 N N -1.185 117.547 118.700 0.053 0.000 2.571 73 N HA -0.112 4.628 4.740 -0.000 0.000 0.189 73 N C -0.086 175.387 175.510 -0.061 0.000 1.154 73 N CA 0.568 53.611 53.050 -0.013 0.000 0.907 73 N CB -0.637 37.769 38.487 -0.135 0.000 0.977 73 N HN 0.172 nan 8.380 nan 0.000 0.449 74 Y N -0.339 120.045 120.300 0.140 0.000 2.675 74 Y HA 0.654 5.204 4.550 -0.000 0.000 0.328 74 Y C 0.124 175.996 175.900 -0.048 0.000 1.092 74 Y CA -1.577 56.537 58.100 0.023 0.000 1.190 74 Y CB 1.390 39.883 38.460 0.055 0.000 1.350 74 Y HN 0.034 nan 8.280 nan 0.000 0.525 75 A N 0.029 122.881 122.820 0.053 0.000 3.248 75 A HA 0.649 4.969 4.320 -0.000 0.000 0.315 75 A C 0.565 178.063 177.584 -0.145 0.000 0.974 75 A CA 0.235 52.235 52.037 -0.062 0.000 0.939 75 A CB -0.731 18.211 19.000 -0.097 0.000 1.061 75 A HN 0.785 nan 8.150 nan 0.000 0.481 76 A N 0.339 123.116 122.820 -0.071 0.000 1.984 76 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 76 A C 1.000 178.534 177.584 -0.083 0.000 1.173 76 A CA 1.167 53.146 52.037 -0.097 0.000 0.673 76 A CB -0.155 18.811 19.000 -0.057 0.000 0.830 76 A HN 0.643 nan 8.150 nan 0.000 0.453 77 D N -1.912 118.459 120.400 -0.048 0.000 2.506 77 D HA 0.303 4.942 4.640 -0.000 0.000 0.272 77 D C 0.826 177.093 176.300 -0.055 0.000 1.214 77 D CA -0.421 53.554 54.000 -0.042 0.000 1.067 77 D CB 0.162 40.953 40.800 -0.014 0.000 1.117 77 D HN -0.031 nan 8.370 nan 0.000 0.578 78 Q N -0.375 119.400 119.800 -0.041 0.000 2.046 78 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 78 Q C 2.072 178.058 176.000 -0.023 0.000 0.975 78 Q CA 1.678 57.459 55.803 -0.037 0.000 0.836 78 Q CB -0.242 28.479 28.738 -0.028 0.000 0.896 78 Q HN 0.538 nan 8.270 nan 0.000 0.428 79 R N -0.595 119.898 120.500 -0.011 0.000 2.113 79 R HA -0.182 4.158 4.340 -0.000 0.000 0.244 79 R C 1.971 178.271 176.300 0.001 0.000 1.142 79 R CA 1.847 57.946 56.100 -0.002 0.000 0.953 79 R CB -0.885 29.420 30.300 0.009 0.000 0.860 79 R HN 0.446 nan 8.270 nan 0.000 0.438 80 G N 0.729 109.530 108.800 0.001 0.000 2.434 80 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.214 80 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.214 80 G C 1.406 176.309 174.900 0.004 0.000 1.202 80 G CA 0.860 45.966 45.100 0.009 0.000 0.788 80 G HN 0.260 nan 8.290 nan 0.000 0.539 81 K N 0.409 120.797 120.400 -0.020 0.000 2.127 81 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 81 K C 2.140 178.758 176.600 0.030 0.000 1.047 81 K CA 1.772 58.066 56.287 0.012 0.000 0.927 81 K CB -0.151 32.317 32.500 -0.054 0.000 0.716 81 K HN 0.211 nan 8.250 nan 0.000 0.450 82 D N -0.066 120.334 120.400 0.000 0.000 2.097 82 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 82 D C 1.683 177.967 176.300 -0.028 0.000 0.984 82 D CA 0.984 54.976 54.000 -0.012 0.000 0.826 82 D CB -0.003 40.788 40.800 -0.015 0.000 0.973 82 D HN 0.101 nan 8.370 nan 0.000 0.460 83 K N 0.356 120.744 120.400 -0.020 0.000 2.044 83 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 83 K C 2.353 178.938 176.600 -0.024 0.000 1.049 83 K CA 0.843 57.113 56.287 -0.028 0.000 0.927 83 K CB -0.927 31.572 32.500 -0.002 0.000 0.713 83 K HN 0.237 nan 8.250 nan 0.000 0.443 84 C N 0.902 120.203 119.300 0.002 0.000 2.432 84 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 84 C C 2.938 177.903 174.990 -0.042 0.000 1.249 84 C CA 1.053 60.064 59.018 -0.011 0.000 1.725 84 C CB -0.988 26.749 27.740 -0.005 0.000 2.028 84 C HN 0.546 nan 8.230 nan 0.000 0.477 85 A N 0.538 123.332 122.820 -0.042 0.000 1.859 85 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 85 A C 2.357 179.881 177.584 -0.100 0.000 1.198 85 A CA 2.031 54.031 52.037 -0.060 0.000 0.629 85 A CB -1.003 17.973 19.000 -0.040 0.000 0.830 85 A HN 0.716 nan 8.150 nan 0.000 0.446 86 R N -0.555 119.854 120.500 -0.151 0.000 2.159 86 R HA -0.276 4.064 4.340 -0.000 0.000 0.252 86 R C 1.581 177.557 176.300 -0.541 0.000 1.144 86 R CA 2.456 58.351 56.100 -0.341 0.000 0.961 86 R CB -0.537 29.558 30.300 -0.342 0.000 0.877 86 R HN 0.567 nan 8.270 nan 0.000 0.444 87 D N -0.142 120.113 120.400 -0.242 0.000 2.103 87 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 87 D C 1.968 178.416 176.300 0.247 0.000 0.978 87 D CA 1.152 55.147 54.000 -0.007 0.000 0.829 87 D CB -0.198 40.828 40.800 0.375 0.000 0.981 87 D HN 0.296 nan 8.370 nan 0.000 0.464 88 I N 1.043 121.730 120.570 0.196 0.000 2.163 88 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 88 I C 2.542 178.773 176.117 0.191 0.000 1.085 88 I CA 1.403 62.831 61.300 0.212 0.000 1.347 88 I CB -1.173 36.854 38.000 0.045 0.000 1.044 88 I HN 0.029 nan 8.210 nan 0.000 0.408 89 G N 1.069 109.907 108.800 0.064 0.000 2.649 89 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 89 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 89 G C 1.481 176.490 174.900 0.182 0.000 1.189 89 G CA 1.213 46.350 45.100 0.062 0.000 0.777 89 G HN 0.215 nan 8.290 nan 0.000 0.602 90 Y N 0.169 120.506 120.300 0.062 0.000 2.053 90 Y HA -0.134 4.416 4.550 -0.000 0.000 0.277 90 Y C 2.768 178.642 175.900 -0.044 0.000 1.159 90 Y CA 0.755 58.840 58.100 -0.026 0.000 1.125 90 Y CB -1.508 36.913 38.460 -0.064 0.000 0.969 90 Y HN 0.308 nan 8.280 nan 0.000 0.492 91 Y N -0.726 119.695 120.300 0.200 0.000 2.069 91 Y HA -0.299 4.251 4.550 -0.000 0.000 0.278 91 Y C 2.575 178.524 175.900 0.082 0.000 1.175 91 Y CA 1.698 59.876 58.100 0.131 0.000 1.134 91 Y CB -1.136 37.412 38.460 0.147 0.000 0.965 91 Y HN 0.094 nan 8.280 nan 0.000 0.498 92 L N 0.286 121.649 121.223 0.235 0.000 1.989 92 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 92 L C 2.572 179.443 176.870 0.003 0.000 1.071 92 L CA 1.913 56.830 54.840 0.128 0.000 0.749 92 L CB -0.733 41.391 42.059 0.109 0.000 0.890 92 L HN 0.118 nan 8.230 nan 0.000 0.431 93 R N -1.324 119.136 120.500 -0.067 0.000 2.112 93 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 93 R C 2.224 178.192 176.300 -0.552 0.000 1.137 93 R CA 2.276 58.180 56.100 -0.326 0.000 0.944 93 R CB -0.220 29.888 30.300 -0.319 0.000 0.857 93 R HN 0.299 nan 8.270 nan 0.000 0.435 94 M N -0.029 119.394 119.600 -0.294 0.000 2.082 94 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 94 M C 2.322 178.579 176.300 -0.071 0.000 1.069 94 M CA 1.471 56.703 55.300 -0.114 0.000 1.102 94 M CB -0.989 31.605 32.600 -0.011 0.000 1.336 94 M HN 0.112 nan 8.290 nan 0.000 0.404 95 V N 0.506 120.406 119.914 -0.023 0.000 2.332 95 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 95 V C 2.727 178.805 176.094 -0.027 0.000 1.055 95 V CA 2.311 64.622 62.300 0.017 0.000 1.038 95 V CB -1.716 30.185 31.823 0.130 0.000 0.651 95 V HN 0.668 nan 8.190 nan 0.000 0.450 96 T N -1.444 113.078 114.554 -0.053 0.000 2.684 96 T HA -0.293 4.057 4.350 -0.000 0.000 0.267 96 T C 1.890 176.625 174.700 0.057 0.000 1.036 96 T CA 1.966 64.054 62.100 -0.021 0.000 1.148 96 T CB -0.616 68.218 68.868 -0.057 0.000 0.863 96 T HN 0.375 nan 8.240 nan 0.000 0.436 97 Y N 1.324 121.600 120.300 -0.040 0.000 2.151 97 Y HA -0.080 4.470 4.550 -0.000 0.000 0.284 97 Y C 3.310 179.120 175.900 -0.150 0.000 1.166 97 Y CA -0.177 57.890 58.100 -0.055 0.000 1.163 97 Y CB -1.566 36.889 38.460 -0.009 0.000 0.974 97 Y HN 0.380 nan 8.280 nan 0.000 0.511 98 C N -0.252 118.972 119.300 -0.127 0.000 2.413 98 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 98 C C 2.911 177.660 174.990 -0.402 0.000 1.248 98 C CA 0.832 59.517 59.018 -0.555 0.000 1.742 98 C CB -1.523 25.373 27.740 -1.406 0.000 2.017 98 C HN 0.479 nan 8.230 nan 0.000 0.481 99 L N 0.362 121.502 121.223 -0.139 0.000 2.046 99 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 99 L C 2.484 179.393 176.870 0.064 0.000 1.077 99 L CA 1.431 56.332 54.840 0.102 0.000 0.747 99 L CB -0.556 41.578 42.059 0.126 0.000 0.896 99 L HN 0.351 nan 8.230 nan 0.000 0.432 100 I N -0.001 120.597 120.570 0.047 0.000 2.226 100 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 100 I C 2.540 178.665 176.117 0.013 0.000 1.100 100 I CA 1.406 62.734 61.300 0.047 0.000 1.374 100 I CB -0.573 37.470 38.000 0.072 0.000 1.057 100 I HN 0.219 nan 8.210 nan 0.000 0.413 101 A N 0.123 122.929 122.820 -0.023 0.000 2.178 101 A HA 0.295 4.615 4.320 -0.000 0.000 0.211 101 A C 1.902 179.455 177.584 -0.051 0.000 1.157 101 A CA 0.846 52.852 52.037 -0.052 0.000 0.780 101 A CB -0.402 18.548 19.000 -0.083 0.000 0.828 101 A HN 0.570 nan 8.150 nan 0.000 0.476 102 G N -2.459 106.335 108.800 -0.011 0.000 2.148 102 G HA2 0.123 4.083 3.960 -0.000 0.000 0.254 102 G HA3 0.123 4.083 3.960 -0.000 0.000 0.254 102 G C 0.687 175.627 174.900 0.066 0.000 0.981 102 G CA 0.546 45.667 45.100 0.035 0.000 0.670 102 G HN 1.780 nan 8.290 nan 0.000 0.528 103 G N -2.395 106.412 108.800 0.011 0.000 2.619 103 G HA2 0.693 4.653 3.960 -0.000 0.000 0.305 103 G HA3 0.693 4.653 3.960 -0.000 0.000 0.305 103 G C 0.691 175.495 174.900 -0.160 0.000 1.330 103 G CA 0.879 45.992 45.100 0.023 0.000 0.789 103 G HN 1.135 nan 8.290 nan 0.000 0.487 104 T N -1.951 112.520 114.554 -0.137 0.000 3.113 104 T HA 0.195 4.545 4.350 -0.000 0.000 0.256 104 T C 2.344 176.943 174.700 -0.169 0.000 1.131 104 T CA 1.534 63.487 62.100 -0.246 0.000 1.074 104 T CB -0.100 68.478 68.868 -0.482 0.000 0.944 104 T HN 1.146 nan 8.240 nan 0.000 0.516 105 G N 3.217 111.923 108.800 -0.157 0.000 2.766 105 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 105 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 105 G C -0.540 174.226 174.900 -0.223 0.000 1.225 105 G CA 1.292 46.294 45.100 -0.164 0.000 0.784 105 G HN 0.499 nan 8.290 nan 0.000 0.631 106 P HA 0.007 nan 4.420 nan 0.000 0.221 106 P C 1.979 179.184 177.300 -0.158 0.000 1.150 106 P CA 1.000 63.921 63.100 -0.299 0.000 0.800 106 P CB -0.086 31.600 31.700 -0.024 0.000 0.787 107 M N -0.632 118.941 119.600 -0.046 0.000 2.200 107 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 107 M C 1.267 177.575 176.300 0.014 0.000 1.066 107 M CA 1.754 57.071 55.300 0.028 0.000 1.127 107 M CB -0.395 32.253 32.600 0.081 0.000 1.379 107 M HN -0.186 nan 8.290 nan 0.000 0.420 108 D N 0.387 120.794 120.400 0.011 0.000 2.092 108 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 108 D C 1.745 177.997 176.300 -0.080 0.000 0.994 108 D CA 1.586 55.594 54.000 0.014 0.000 0.828 108 D CB -0.287 40.521 40.800 0.013 0.000 0.963 108 D HN 0.529 nan 8.370 nan 0.000 0.450 109 E N -1.179 118.888 120.200 -0.222 0.000 2.158 109 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 109 E C 1.544 178.041 176.600 -0.173 0.000 0.982 109 E CA 0.473 56.707 56.400 -0.275 0.000 0.823 109 E CB 0.171 29.585 29.700 -0.477 0.000 0.766 109 E HN 0.273 nan 8.360 nan 0.000 0.468 110 Y N -0.638 119.629 120.300 -0.056 0.000 2.476 110 Y HA 0.142 4.692 4.550 -0.000 0.000 0.283 110 Y C 1.747 177.575 175.900 -0.120 0.000 1.109 110 Y CA 0.349 58.398 58.100 -0.085 0.000 1.246 110 Y CB 0.189 38.604 38.460 -0.074 0.000 1.068 110 Y HN 0.078 nan 8.280 nan 0.000 0.552 111 L N -2.167 119.069 121.223 0.021 0.000 2.664 111 L HA 0.207 4.547 4.340 -0.000 0.000 0.198 111 L C 1.613 178.433 176.870 -0.084 0.000 1.057 111 L CA 0.444 55.230 54.840 -0.091 0.000 0.871 111 L CB -0.325 41.603 42.059 -0.220 0.000 1.364 111 L HN -0.102 nan 8.230 nan 0.000 0.483 112 I N 1.836 122.376 120.570 -0.049 0.000 2.226 112 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 112 I C 1.364 177.463 176.117 -0.030 0.000 1.100 112 I CA 0.916 62.195 61.300 -0.035 0.000 1.374 112 I CB -0.284 37.711 38.000 -0.008 0.000 1.057 112 I HN 0.290 nan 8.210 nan 0.000 0.413 113 A N 0.809 123.616 122.820 -0.022 0.000 2.476 113 A HA 0.421 4.741 4.320 -0.000 0.000 0.275 113 A C 1.272 178.847 177.584 -0.015 0.000 1.133 113 A CA 0.572 52.598 52.037 -0.018 0.000 0.797 113 A CB -0.787 18.201 19.000 -0.020 0.000 1.081 113 A HN 0.740 nan 8.150 nan 0.000 0.510 114 G N 2.232 111.024 108.800 -0.012 0.000 2.194 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 114 G C 0.917 175.815 174.900 -0.004 0.000 0.987 114 G CA 0.499 45.596 45.100 -0.004 0.000 0.635 114 G HN 0.958 nan 8.290 nan 0.000 0.520 115 I N 1.955 122.514 120.570 -0.019 0.000 2.145 115 I HA -0.100 4.070 4.170 -0.000 0.000 0.244 115 I C 2.304 178.413 176.117 -0.014 0.000 1.075 115 I CA 2.615 63.899 61.300 -0.027 0.000 1.332 115 I CB -0.299 37.674 38.000 -0.045 0.000 1.033 115 I HN 0.286 nan 8.210 nan 0.000 0.410 116 D N 0.347 120.737 120.400 -0.016 0.000 2.154 116 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 116 D C 2.162 178.462 176.300 -0.001 0.000 1.003 116 D CA 1.853 55.845 54.000 -0.015 0.000 0.849 116 D CB -0.307 40.483 40.800 -0.016 0.000 0.942 116 D HN 0.475 nan 8.370 nan 0.000 0.446 117 E N -0.139 120.067 120.200 0.009 0.000 2.077 117 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 117 E C 2.307 178.944 176.600 0.063 0.000 0.989 117 E CA 0.436 56.849 56.400 0.022 0.000 0.800 117 E CB -0.017 29.697 29.700 0.022 0.000 0.746 117 E HN 0.048 nan 8.360 nan 0.000 0.452 118 V N 1.788 121.755 119.914 0.089 0.000 2.343 118 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 118 V C 1.748 177.968 176.094 0.210 0.000 1.051 118 V CA 1.797 64.209 62.300 0.187 0.000 1.036 118 V CB -0.468 31.421 31.823 0.110 0.000 0.654 118 V HN 0.306 nan 8.190 nan 0.000 0.451 119 N N -0.348 118.406 118.700 0.091 0.000 2.216 119 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 119 N C 1.976 177.504 175.510 0.030 0.000 1.017 119 N CA 1.040 54.126 53.050 0.059 0.000 0.861 119 N CB -0.349 38.132 38.487 -0.011 0.000 0.986 119 N HN 0.385 nan 8.380 nan 0.000 0.428 120 R N 0.449 120.956 120.500 0.010 0.000 2.062 120 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 120 R C 1.813 178.094 176.300 -0.031 0.000 1.136 120 R CA 1.474 57.561 56.100 -0.023 0.000 0.948 120 R CB -0.465 29.819 30.300 -0.026 0.000 0.845 120 R HN 0.154 nan 8.270 nan 0.000 0.430 121 T N 0.574 115.110 114.554 -0.030 0.000 2.635 121 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 121 T C 1.365 175.892 174.700 -0.290 0.000 1.040 121 T CA 1.717 63.720 62.100 -0.163 0.000 1.156 121 T CB -0.287 68.463 68.868 -0.196 0.000 0.863 121 T HN 0.181 nan 8.240 nan 0.000 0.430 122 F N 0.878 120.820 119.950 -0.012 0.000 2.811 122 F HA 0.245 4.772 4.527 -0.000 0.000 0.301 122 F C 0.984 176.763 175.800 -0.035 0.000 1.151 122 F CA -0.012 57.985 58.000 -0.006 0.000 1.412 122 F CB -0.401 38.613 39.000 0.023 0.000 1.113 122 F HN 0.142 nan 8.300 nan 0.000 0.579 123 E N 1.161 121.388 120.200 0.045 0.000 2.260 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.204 123 E C -0.962 175.572 176.600 -0.110 0.000 1.319 123 E CA -0.052 56.316 56.400 -0.054 0.000 0.679 123 E CB -1.348 28.309 29.700 -0.072 0.000 1.158 123 E HN 0.310 nan 8.360 nan 0.000 0.376 124 L N 0.645 121.803 121.223 -0.109 0.000 2.329 124 L HA 0.442 4.782 4.340 -0.000 0.000 0.279 124 L C 0.544 177.075 176.870 -0.565 0.000 1.014 124 L CA -0.768 53.937 54.840 -0.225 0.000 0.814 124 L CB 1.900 44.056 42.059 0.162 0.000 1.257 124 L HN 0.076 nan 8.230 nan 0.000 0.424 125 S N 2.924 117.723 115.700 -1.502 0.000 2.489 125 S HA 0.301 4.771 4.470 -0.000 0.000 0.277 125 S C -1.691 172.582 174.600 -0.546 0.000 1.230 125 S CA -1.293 56.172 58.200 -1.225 0.000 1.053 125 S CB 1.227 63.282 63.200 -1.908 0.000 0.955 125 S HN 0.368 nan 8.310 nan 0.000 0.488 126 P HA -0.066 nan 4.420 nan 0.000 0.216 126 P C 1.386 178.676 177.300 -0.017 0.000 1.150 126 P CA 1.030 64.110 63.100 -0.033 0.000 0.837 126 P CB 0.073 31.739 31.700 -0.057 0.000 0.786 127 S N -1.863 113.743 115.700 -0.156 0.000 2.399 127 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 127 S C 1.501 176.140 174.600 0.065 0.000 1.022 127 S CA 0.899 59.085 58.200 -0.024 0.000 0.983 127 S CB -0.877 62.319 63.200 -0.007 0.000 0.803 127 S HN 0.207 nan 8.310 nan 0.000 0.480 128 W N 1.044 122.155 121.300 -0.315 0.000 2.332 128 W HA -0.055 4.605 4.660 -0.000 0.000 0.321 128 W C 2.047 178.437 176.519 -0.215 0.000 1.219 128 W CA 0.305 57.422 57.345 -0.381 0.000 1.277 128 W CB -1.741 27.390 29.460 -0.548 0.000 1.161 128 W HN 0.389 nan 8.180 nan 0.000 0.476 129 Y N 0.039 120.398 120.300 0.099 0.000 2.224 129 Y HA -0.171 4.379 4.550 -0.000 0.000 0.289 129 Y C 2.508 178.336 175.900 -0.120 0.000 1.146 129 Y CA 1.430 59.468 58.100 -0.103 0.000 1.182 129 Y CB -1.254 37.072 38.460 -0.224 0.000 0.983 129 Y HN -0.161 nan 8.280 nan 0.000 0.524 130 I N -0.106 120.542 120.570 0.129 0.000 2.194 130 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 130 I C 2.447 178.630 176.117 0.111 0.000 1.093 130 I CA 1.811 63.168 61.300 0.095 0.000 1.355 130 I CB -0.257 37.809 38.000 0.110 0.000 1.046 130 I HN 0.193 nan 8.210 nan 0.000 0.413 131 E N 1.222 121.523 120.200 0.168 0.000 2.047 131 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 131 E C 2.149 178.802 176.600 0.089 0.000 0.987 131 E CA 1.532 58.023 56.400 0.152 0.000 0.799 131 E CB -0.212 29.627 29.700 0.232 0.000 0.752 131 E HN 0.393 nan 8.360 nan 0.000 0.449 132 A N 0.855 123.692 122.820 0.028 0.000 1.884 132 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 132 A C 2.334 179.960 177.584 0.071 0.000 1.197 132 A CA 2.058 54.087 52.037 -0.014 0.000 0.637 132 A CB -1.121 17.832 19.000 -0.078 0.000 0.827 132 A HN 0.361 nan 8.150 nan 0.000 0.450 133 L N -0.997 120.250 121.223 0.038 0.000 2.012 133 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 133 L C 2.616 179.548 176.870 0.103 0.000 1.073 133 L CA 1.967 56.852 54.840 0.074 0.000 0.748 133 L CB -0.564 41.520 42.059 0.041 0.000 0.891 133 L HN 0.362 nan 8.230 nan 0.000 0.431 134 K N -0.818 119.638 120.400 0.093 0.000 2.127 134 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 134 K C 2.108 178.743 176.600 0.059 0.000 1.047 134 K CA 2.037 58.369 56.287 0.075 0.000 0.927 134 K CB -0.321 32.223 32.500 0.073 0.000 0.716 134 K HN 0.261 nan 8.250 nan 0.000 0.450 135 Y N 1.266 121.554 120.300 -0.020 0.000 2.130 135 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 135 Y C 1.961 177.833 175.900 -0.046 0.000 1.124 135 Y CA 1.307 59.383 58.100 -0.040 0.000 1.118 135 Y CB -0.294 38.139 38.460 -0.045 0.000 0.994 135 Y HN -0.106 nan 8.280 nan 0.000 0.497 136 I N 0.705 121.371 120.570 0.160 0.000 2.143 136 I HA -0.458 3.712 4.170 -0.000 0.000 0.245 136 I C 2.440 178.500 176.117 -0.095 0.000 1.068 136 I CA 2.014 63.360 61.300 0.077 0.000 1.326 136 I CB -0.490 37.623 38.000 0.188 0.000 1.028 136 I HN 0.274 nan 8.210 nan 0.000 0.412 137 K N 0.518 120.881 120.400 -0.062 0.000 2.020 137 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 137 K C 1.833 178.133 176.600 -0.500 0.000 1.050 137 K CA 1.764 57.959 56.287 -0.154 0.000 0.929 137 K CB -0.261 32.227 32.500 -0.021 0.000 0.714 137 K HN 0.375 nan 8.250 nan 0.000 0.443 138 A N 0.356 122.946 122.820 -0.383 0.000 2.276 138 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 138 A C 0.802 178.106 177.584 -0.466 0.000 1.230 138 A CA 0.458 52.271 52.037 -0.374 0.000 0.844 138 A CB -0.018 18.829 19.000 -0.255 0.000 0.860 138 A HN 0.291 nan 8.150 nan 0.000 0.486 139 N N -1.471 116.884 118.700 -0.575 0.000 1.986 139 N HA -0.025 4.715 4.740 -0.000 0.000 0.227 139 N C 0.779 176.137 175.510 -0.255 0.000 1.387 139 N CA 0.621 53.404 53.050 -0.445 0.000 0.810 139 N CB 0.144 38.240 38.487 -0.652 0.000 1.140 139 N HN 0.751 nan 8.380 nan 0.000 0.504 140 H N 0.382 119.400 119.070 -0.086 0.000 2.491 140 H HA 0.181 4.737 4.556 -0.000 0.000 0.290 140 H C 1.258 176.573 175.328 -0.022 0.000 1.050 140 H CA 0.903 56.935 56.048 -0.027 0.000 1.309 140 H CB -0.785 28.979 29.762 0.003 0.000 1.392 140 H HN 0.068 nan 8.280 nan 0.000 0.554 141 G N 1.125 109.988 108.800 0.104 0.000 2.395 141 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 141 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 141 G C -0.253 174.774 174.900 0.211 0.000 0.953 141 G CA 0.651 45.828 45.100 0.128 0.000 1.207 141 G HN 0.479 nan 8.290 nan 0.000 0.503 142 L N -0.200 121.235 121.223 0.355 0.000 2.375 142 L HA 0.776 5.116 4.340 -0.000 0.000 0.268 142 L C 0.829 177.743 176.870 0.074 0.000 1.058 142 L CA -0.613 54.285 54.840 0.097 0.000 0.803 142 L CB 1.681 43.657 42.059 -0.140 0.000 1.212 142 L HN 0.414 nan 8.230 nan 0.000 0.451 143 A N 0.790 123.627 122.820 0.029 0.000 2.325 143 A HA 0.748 5.068 4.320 -0.000 0.000 0.333 143 A C 0.460 178.050 177.584 0.010 0.000 1.155 143 A CA 0.189 52.241 52.037 0.025 0.000 0.814 143 A CB 1.002 20.014 19.000 0.020 0.000 1.206 143 A HN 0.940 nan 8.150 nan 0.000 0.482 144 G N 1.561 110.369 108.800 0.012 0.000 2.602 144 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.306 144 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.306 144 G C 0.587 175.484 174.900 -0.005 0.000 1.301 144 G CA 0.995 46.097 45.100 0.004 0.000 0.974 144 G HN 0.765 nan 8.290 nan 0.000 0.547 145 D N 0.399 120.795 120.400 -0.007 0.000 2.154 145 D HA -0.128 4.512 4.640 -0.000 0.000 0.190 145 D C 2.847 179.132 176.300 -0.026 0.000 1.003 145 D CA 3.092 57.084 54.000 -0.014 0.000 0.849 145 D CB -1.024 39.772 40.800 -0.007 0.000 0.942 145 D HN 0.951 nan 8.370 nan 0.000 0.446 146 A N 1.146 123.952 122.820 -0.023 0.000 1.881 146 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 146 A C 2.343 179.875 177.584 -0.086 0.000 1.215 146 A CA 3.489 55.502 52.037 -0.041 0.000 0.648 146 A CB -1.217 17.760 19.000 -0.038 0.000 0.832 146 A HN 0.308 nan 8.150 nan 0.000 0.455 147 A N -0.548 122.224 122.820 -0.080 0.000 1.834 147 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 147 A C 2.631 180.187 177.584 -0.047 0.000 1.203 147 A CA 3.040 55.027 52.037 -0.084 0.000 0.621 147 A CB -1.523 17.494 19.000 0.029 0.000 0.841 147 A HN 1.546 nan 8.150 nan 0.000 0.446 148 A N -0.767 122.038 122.820 -0.025 0.000 1.969 148 A HA -0.347 3.973 4.320 -0.000 0.000 0.223 148 A C 2.069 179.602 177.584 -0.086 0.000 1.218 148 A CA 2.515 54.530 52.037 -0.037 0.000 0.667 148 A CB -0.755 18.225 19.000 -0.033 0.000 0.826 148 A HN 0.737 nan 8.150 nan 0.000 0.472 149 E N -1.013 119.122 120.200 -0.107 0.000 2.033 149 E HA 0.024 4.374 4.350 -0.000 0.000 0.189 149 E C 2.362 178.823 176.600 -0.232 0.000 0.979 149 E CA 0.735 57.018 56.400 -0.194 0.000 0.802 149 E CB -0.227 29.405 29.700 -0.113 0.000 0.763 149 E HN 0.562 nan 8.360 nan 0.000 0.449 150 A N 1.695 124.463 122.820 -0.086 0.000 1.865 150 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 150 A C 1.918 179.523 177.584 0.034 0.000 1.191 150 A CA 1.909 53.952 52.037 0.010 0.000 0.623 150 A CB -0.861 18.063 19.000 -0.125 0.000 0.826 150 A HN 0.258 nan 8.150 nan 0.000 0.444 151 N N 0.388 119.098 118.700 0.016 0.000 2.137 151 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 151 N C 2.054 177.576 175.510 0.020 0.000 1.017 151 N CA 1.835 54.932 53.050 0.077 0.000 0.859 151 N CB -0.575 37.962 38.487 0.084 0.000 1.002 151 N HN 0.663 nan 8.380 nan 0.000 0.428 152 S N -0.217 115.413 115.700 -0.117 0.000 2.400 152 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 152 S C 1.804 176.329 174.600 -0.124 0.000 1.025 152 S CA 0.862 58.946 58.200 -0.192 0.000 0.993 152 S CB -0.445 62.522 63.200 -0.390 0.000 0.808 152 S HN 0.341 nan 8.310 nan 0.000 0.478 153 Y N 0.720 121.069 120.300 0.083 0.000 2.314 153 Y HA 0.291 4.841 4.550 -0.000 0.000 0.294 153 Y C 2.254 178.279 175.900 0.208 0.000 1.119 153 Y CA -0.090 58.087 58.100 0.127 0.000 1.179 153 Y CB -0.703 37.806 38.460 0.081 0.000 1.025 153 Y HN 0.214 nan 8.280 nan 0.000 0.541 154 L N 0.336 121.743 121.223 0.306 0.000 1.994 154 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 154 L C 1.911 178.910 176.870 0.215 0.000 1.071 154 L CA 1.708 56.700 54.840 0.253 0.000 0.745 154 L CB -1.199 40.985 42.059 0.208 0.000 0.892 154 L HN 0.182 nan 8.230 nan 0.000 0.431 155 D N -1.862 118.643 120.400 0.175 0.000 2.182 155 D HA -0.258 4.382 4.640 -0.000 0.000 0.201 155 D C 2.091 178.504 176.300 0.188 0.000 0.986 155 D CA 1.044 55.131 54.000 0.144 0.000 0.847 155 D CB -0.048 40.814 40.800 0.103 0.000 0.942 155 D HN 0.350 nan 8.370 nan 0.000 0.467 156 Y N 1.688 122.052 120.300 0.106 0.000 2.114 156 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 156 Y C 2.329 178.307 175.900 0.129 0.000 1.143 156 Y CA 1.788 59.958 58.100 0.116 0.000 1.135 156 Y CB -0.529 38.027 38.460 0.160 0.000 0.980 156 Y HN -0.051 nan 8.280 nan 0.000 0.499 157 A N 0.404 123.360 122.820 0.227 0.000 1.917 157 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 157 A C 2.306 179.930 177.584 0.067 0.000 1.182 157 A CA 2.200 54.329 52.037 0.154 0.000 0.633 157 A CB -1.281 17.931 19.000 0.353 0.000 0.819 157 A HN 0.596 nan 8.150 nan 0.000 0.448 158 I N 0.026 120.644 120.570 0.081 0.000 2.163 158 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 158 I C 2.395 178.516 176.117 0.007 0.000 1.085 158 I CA 1.458 62.787 61.300 0.048 0.000 1.347 158 I CB -0.477 37.562 38.000 0.065 0.000 1.044 158 I HN 0.402 nan 8.210 nan 0.000 0.408 159 N N 0.877 119.567 118.700 -0.016 0.000 2.104 159 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 159 N C 1.879 177.325 175.510 -0.108 0.000 1.024 159 N CA 1.655 54.673 53.050 -0.053 0.000 0.853 159 N CB -0.188 38.276 38.487 -0.038 0.000 1.008 159 N HN 0.361 nan 8.380 nan 0.000 0.424 160 A N 0.819 123.518 122.820 -0.201 0.000 2.131 160 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 160 A C 1.777 179.312 177.584 -0.082 0.000 1.158 160 A CA 0.866 52.788 52.037 -0.191 0.000 0.665 160 A CB -0.307 18.532 19.000 -0.269 0.000 0.795 160 A HN 0.242 nan 8.150 nan 0.000 0.460 161 L N -0.048 121.150 121.223 -0.042 0.000 2.818 161 L HA 0.206 4.546 4.340 -0.000 0.000 0.243 161 L C -0.054 176.808 176.870 -0.013 0.000 1.185 161 L CA -0.148 54.682 54.840 -0.016 0.000 0.988 161 L CB -0.108 41.958 42.059 0.010 0.000 1.292 161 L HN 0.348 nan 8.230 nan 0.000 0.519 162 S N 0.000 115.689 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 162 S CB 0.000 63.203 63.200 0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517