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 1j41_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 3.588 124.824 121.223 0.021 0.000 2.313 2 L HA 0.494 4.834 4.340 0.000 0.000 0.282 2 L C 0.886 177.768 176.870 0.021 0.000 1.092 2 L CA 0.103 54.964 54.840 0.035 0.000 0.831 2 L CB 1.460 43.558 42.059 0.065 0.000 1.159 2 L HN 0.885 nan 8.230 nan 0.000 0.442 3 S N 3.136 118.845 115.700 0.015 0.000 2.614 3 S HA 0.320 4.790 4.470 0.000 0.000 0.265 3 S C -1.804 172.799 174.600 0.006 0.000 1.303 3 S CA -1.164 57.040 58.200 0.007 0.000 1.000 3 S CB 1.051 64.253 63.200 0.003 0.000 0.935 3 S HN 0.381 nan 8.310 nan 0.000 0.551 4 P HA -0.113 nan 4.420 nan 0.000 0.216 4 P C 1.597 178.896 177.300 -0.003 0.000 1.153 4 P CA 2.121 65.221 63.100 -0.000 0.000 0.858 4 P CB -0.315 31.384 31.700 -0.001 0.000 0.789 5 A N -0.219 122.600 122.820 -0.003 0.000 1.902 5 A HA -0.227 4.093 4.320 0.000 0.000 0.217 5 A C 2.043 179.624 177.584 -0.005 0.000 1.181 5 A CA 2.048 54.082 52.037 -0.005 0.000 0.623 5 A CB -1.406 17.590 19.000 -0.005 0.000 0.818 5 A HN 0.103 nan 8.150 nan 0.000 0.443 6 D N -0.078 120.323 120.400 0.000 0.000 2.123 6 D HA -0.145 4.495 4.640 0.000 0.000 0.196 6 D C 1.924 178.218 176.300 -0.011 0.000 0.992 6 D CA 1.524 55.528 54.000 0.005 0.000 0.833 6 D CB -0.271 40.544 40.800 0.024 0.000 0.954 6 D HN 0.516 nan 8.370 nan 0.000 0.455 7 K N 0.038 120.432 120.400 -0.011 0.000 2.057 7 K HA -0.066 4.254 4.320 0.000 0.000 0.207 7 K C 2.224 178.800 176.600 -0.041 0.000 1.049 7 K CA 1.170 57.438 56.287 -0.031 0.000 0.931 7 K CB -0.179 32.312 32.500 -0.014 0.000 0.714 7 K HN 0.035 nan 8.250 nan 0.000 0.440 8 T N 1.209 115.749 114.554 -0.023 0.000 2.708 8 T HA -0.127 4.223 4.350 0.000 0.000 0.266 8 T C 1.507 176.197 174.700 -0.016 0.000 1.037 8 T CA 1.623 63.713 62.100 -0.017 0.000 1.146 8 T CB -0.362 68.500 68.868 -0.009 0.000 0.865 8 T HN 0.343 nan 8.240 nan 0.000 0.435 9 N N 0.308 118.999 118.700 -0.015 0.000 2.142 9 N HA -0.067 4.673 4.740 0.000 0.000 0.186 9 N C 1.856 177.360 175.510 -0.009 0.000 1.023 9 N CA 0.783 53.830 53.050 -0.005 0.000 0.852 9 N CB -0.155 38.331 38.487 -0.003 0.000 0.998 9 N HN 0.113 nan 8.380 nan 0.000 0.424 10 V N 1.562 121.439 119.914 -0.061 0.000 2.358 10 V HA -0.199 3.921 4.120 0.000 0.000 0.246 10 V C 2.065 178.103 176.094 -0.093 0.000 1.047 10 V CA 1.579 63.790 62.300 -0.148 0.000 1.035 10 V CB -0.347 31.238 31.823 -0.397 0.000 0.658 10 V HN 0.248 nan 8.190 nan 0.000 0.452 11 K N 0.107 120.461 120.400 -0.077 0.000 2.057 11 K HA -0.132 4.188 4.320 0.000 0.000 0.207 11 K C 2.291 178.911 176.600 0.033 0.000 1.049 11 K CA 1.493 57.768 56.287 -0.020 0.000 0.931 11 K CB -0.391 32.091 32.500 -0.030 0.000 0.714 11 K HN 0.477 nan 8.250 nan 0.000 0.440 12 A N 1.329 124.163 122.820 0.025 0.000 1.873 12 A HA -0.090 4.230 4.320 0.000 0.000 0.215 12 A C 2.338 179.960 177.584 0.064 0.000 1.186 12 A CA 1.819 53.878 52.037 0.036 0.000 0.616 12 A CB -0.641 18.374 19.000 0.026 0.000 0.823 12 A HN 0.334 nan 8.150 nan 0.000 0.442 13 A N -1.724 121.152 122.820 0.094 0.000 1.872 13 A HA -0.138 4.182 4.320 0.000 0.000 0.214 13 A C 2.157 179.848 177.584 0.178 0.000 1.187 13 A CA 1.207 53.330 52.037 0.142 0.000 0.614 13 A CB -0.868 18.244 19.000 0.186 0.000 0.826 13 A HN 0.807 nan 8.150 nan 0.000 0.442 14 W N 0.770 122.061 121.300 -0.015 0.000 2.402 14 W HA -0.108 4.551 4.660 -0.000 0.000 0.286 14 W C 2.090 178.605 176.519 -0.008 0.000 1.221 14 W CA 1.223 58.560 57.345 -0.012 0.000 1.257 14 W CB -0.240 29.174 29.460 -0.078 0.000 1.120 14 W HN 0.416 nan 8.180 nan 0.000 0.551 15 G N 0.847 109.696 108.800 0.081 0.000 2.440 15 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 15 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 15 G C 1.417 176.283 174.900 -0.057 0.000 1.154 15 G CA 1.381 46.480 45.100 -0.001 0.000 0.767 15 G HN 0.134 nan 8.290 nan 0.000 0.552 16 K N 0.254 120.638 120.400 -0.027 0.000 2.148 16 K HA 0.041 4.361 4.320 0.000 0.000 0.204 16 K C 2.502 179.068 176.600 -0.057 0.000 1.050 16 K CA 0.786 57.063 56.287 -0.017 0.000 0.942 16 K CB -0.478 32.039 32.500 0.029 0.000 0.724 16 K HN 0.170 nan 8.250 nan 0.000 0.446 17 V N 0.251 120.068 119.914 -0.162 0.000 2.332 17 V HA -0.179 3.941 4.120 0.000 0.000 0.248 17 V C 1.857 177.725 176.094 -0.378 0.000 1.055 17 V CA 1.608 63.709 62.300 -0.331 0.000 1.038 17 V CB -1.479 29.882 31.823 -0.770 0.000 0.651 17 V HN 0.669 nan 8.190 nan 0.000 0.450 18 G N 0.507 109.098 108.800 -0.348 0.000 2.700 18 G HA2 -0.421 3.539 3.960 0.000 0.000 0.350 18 G HA3 -0.421 3.539 3.960 0.000 0.000 0.350 18 G C 1.238 175.942 174.900 -0.326 0.000 1.250 18 G CA 1.294 46.234 45.100 -0.268 0.000 0.978 18 G HN 1.124 nan 8.290 nan 0.000 0.551 19 A N -1.334 121.280 122.820 -0.344 0.000 2.168 19 A HA 0.135 4.455 4.320 0.000 0.000 0.215 19 A C 1.820 179.100 177.584 -0.506 0.000 1.152 19 A CA 1.862 53.667 52.037 -0.386 0.000 0.716 19 A CB -0.433 18.342 19.000 -0.377 0.000 0.794 19 A HN 0.707 nan 8.150 nan 0.000 0.465 20 H N -0.745 118.026 119.070 -0.498 0.000 2.547 20 H HA 0.236 4.792 4.556 -0.000 0.000 0.266 20 H C 2.297 177.086 175.328 -0.898 0.000 0.988 20 H CA 0.619 56.196 56.048 -0.785 0.000 1.147 20 H CB -0.174 28.819 29.762 -1.281 0.000 1.365 20 H HN 0.551 nan 8.280 nan 0.000 0.589 21 A N 1.049 123.538 122.820 -0.552 0.000 1.903 21 A HA -0.191 4.129 4.320 0.000 0.000 0.219 21 A C 2.794 180.283 177.584 -0.158 0.000 1.191 21 A CA 1.869 53.649 52.037 -0.430 0.000 0.638 21 A CB -1.177 17.645 19.000 -0.296 0.000 0.823 21 A HN 0.464 nan 8.150 nan 0.000 0.451 22 G N -0.766 107.962 108.800 -0.119 0.000 2.421 22 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 22 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 22 G C 1.501 176.392 174.900 -0.015 0.000 1.171 22 G CA 1.125 46.205 45.100 -0.032 0.000 0.775 22 G HN 0.695 nan 8.290 nan 0.000 0.543 23 E N -0.596 119.564 120.200 -0.067 0.000 2.085 23 E HA -0.193 4.157 4.350 0.000 0.000 0.194 23 E C 2.149 178.838 176.600 0.148 0.000 0.994 23 E CA 1.002 57.410 56.400 0.013 0.000 0.801 23 E CB -0.218 29.478 29.700 -0.008 0.000 0.743 23 E HN 0.494 nan 8.360 nan 0.000 0.453 24 Y N 0.062 120.301 120.300 -0.102 0.000 2.263 24 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 24 Y C 2.531 178.428 175.900 -0.004 0.000 1.130 24 Y CA 0.893 58.928 58.100 -0.108 0.000 1.179 24 Y CB -1.237 37.109 38.460 -0.189 0.000 0.998 24 Y HN 0.161 nan 8.280 nan 0.000 0.532 25 G N -0.131 108.783 108.800 0.191 0.000 2.440 25 G HA2 -0.222 3.739 3.960 0.000 0.000 0.218 25 G HA3 -0.222 3.739 3.960 0.000 0.000 0.218 25 G C 1.971 176.926 174.900 0.092 0.000 1.154 25 G CA 1.280 46.470 45.100 0.150 0.000 0.767 25 G HN 0.442 nan 8.290 nan 0.000 0.552 26 A N 0.602 123.473 122.820 0.084 0.000 1.898 26 A HA -0.010 4.310 4.320 0.000 0.000 0.216 26 A C 2.158 179.772 177.584 0.050 0.000 1.181 26 A CA 2.001 54.079 52.037 0.067 0.000 0.620 26 A CB -0.446 18.585 19.000 0.051 0.000 0.819 26 A HN 0.499 nan 8.150 nan 0.000 0.442 27 E N -0.041 120.201 120.200 0.070 0.000 2.077 27 E HA -0.119 4.231 4.350 0.000 0.000 0.193 27 E C 2.115 178.726 176.600 0.017 0.000 0.989 27 E CA 1.043 57.481 56.400 0.064 0.000 0.800 27 E CB -0.269 29.489 29.700 0.096 0.000 0.746 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.088 123.917 122.820 0.014 0.000 1.902 28 A HA -0.159 4.161 4.320 0.000 0.000 0.217 28 A C 2.210 179.729 177.584 -0.109 0.000 1.181 28 A CA 1.239 53.261 52.037 -0.025 0.000 0.623 28 A CB -0.692 18.319 19.000 0.018 0.000 0.818 28 A HN 0.316 nan 8.150 nan 0.000 0.443 29 L N -0.889 120.244 121.223 -0.149 0.000 2.017 29 L HA -0.225 4.115 4.340 0.000 0.000 0.208 29 L C 2.684 179.240 176.870 -0.523 0.000 1.073 29 L CA 1.926 56.508 54.840 -0.430 0.000 0.745 29 L CB -0.537 41.345 42.059 -0.296 0.000 0.894 29 L HN 0.586 nan 8.230 nan 0.000 0.432 30 E N 0.372 120.498 120.200 -0.124 0.000 2.085 30 E HA -0.256 4.095 4.350 0.000 0.000 0.194 30 E C 2.364 178.963 176.600 -0.002 0.000 0.994 30 E CA 1.230 57.659 56.400 0.048 0.000 0.801 30 E CB 0.078 29.850 29.700 0.121 0.000 0.743 30 E HN 0.351 nan 8.360 nan 0.000 0.453 31 R N -0.039 120.434 120.500 -0.045 0.000 2.091 31 R HA -0.155 4.185 4.340 0.000 0.000 0.238 31 R C 2.545 178.816 176.300 -0.049 0.000 1.136 31 R CA 1.822 57.895 56.100 -0.046 0.000 0.959 31 R CB -0.335 29.935 30.300 -0.050 0.000 0.856 31 R HN 0.357 nan 8.270 nan 0.000 0.437 32 M N -0.054 119.489 119.600 -0.094 0.000 2.099 32 M HA -0.139 4.341 4.480 0.000 0.000 0.262 32 M C 1.379 177.705 176.300 0.043 0.000 1.067 32 M CA 1.736 57.043 55.300 0.011 0.000 1.124 32 M CB -0.010 32.507 32.600 -0.140 0.000 1.353 32 M HN 0.009 nan 8.290 nan 0.000 0.410 33 F N 0.853 120.837 119.950 0.057 0.000 2.171 33 F HA -0.164 4.363 4.527 0.000 0.000 0.300 33 F C 2.131 177.941 175.800 0.017 0.000 1.090 33 F CA 1.221 59.241 58.000 0.033 0.000 1.293 33 F CB -1.137 37.849 39.000 -0.024 0.000 1.013 33 F HN 0.153 nan 8.300 nan 0.000 0.486 34 L N -1.435 119.878 121.223 0.150 0.000 2.072 34 L HA -0.144 4.196 4.340 0.000 0.000 0.205 34 L C 2.409 179.236 176.870 -0.073 0.000 1.079 34 L CA 1.171 56.037 54.840 0.043 0.000 0.752 34 L CB -0.751 41.319 42.059 0.019 0.000 0.906 34 L HN 0.023 nan 8.230 nan 0.000 0.436 35 S N -0.812 114.761 115.700 -0.211 0.000 2.414 35 S HA 0.039 4.509 4.470 0.000 0.000 0.227 35 S C 0.263 174.418 174.600 -0.742 0.000 1.022 35 S CA 0.811 58.656 58.200 -0.592 0.000 0.958 35 S CB 0.065 62.683 63.200 -0.970 0.000 0.797 35 S HN 0.188 nan 8.310 nan 0.000 0.493 36 F N 0.483 120.486 119.950 0.088 0.000 2.660 36 F HA 0.403 4.930 4.527 0.000 0.000 0.352 36 F C -2.424 173.455 175.800 0.132 0.000 1.257 36 F CA -2.435 55.623 58.000 0.096 0.000 1.200 36 F CB 1.026 40.079 39.000 0.089 0.000 1.473 36 F HN -0.066 nan 8.300 nan 0.000 0.561 37 P HA -0.148 nan 4.420 nan 0.000 0.221 37 P C 1.771 179.193 177.300 0.203 0.000 1.145 37 P CA 1.536 64.751 63.100 0.191 0.000 0.795 37 P CB -0.070 31.698 31.700 0.113 0.000 0.775 38 T N -3.746 110.933 114.554 0.208 0.000 2.929 38 T HA -0.161 4.189 4.350 0.000 0.000 0.271 38 T C 1.676 176.520 174.700 0.240 0.000 1.085 38 T CA 1.842 64.046 62.100 0.175 0.000 1.125 38 T CB -1.786 67.173 68.868 0.153 0.000 0.874 38 T HN 0.236 nan 8.240 nan 0.000 0.494 39 T N 0.103 114.863 114.554 0.344 0.000 2.962 39 T HA 0.028 4.378 4.350 0.000 0.000 0.270 39 T C 1.766 176.819 174.700 0.589 0.000 1.088 39 T CA 0.676 63.066 62.100 0.483 0.000 1.127 39 T CB -0.473 68.650 68.868 0.425 0.000 0.883 39 T HN 0.455 nan 8.240 nan 0.000 0.493 40 K N 1.321 121.961 120.400 0.398 0.000 2.362 40 K HA -0.044 4.276 4.320 0.000 0.000 0.200 40 K C 2.564 179.258 176.600 0.156 0.000 1.046 40 K CA 1.446 57.867 56.287 0.224 0.000 0.952 40 K CB -0.422 32.104 32.500 0.043 0.000 0.753 40 K HN 0.689 nan 8.250 nan 0.000 0.466 41 T N -1.698 112.893 114.554 0.062 0.000 2.977 41 T HA -0.164 4.186 4.350 0.000 0.000 0.271 41 T C 1.443 175.972 174.700 -0.284 0.000 1.105 41 T CA 0.946 62.955 62.100 -0.153 0.000 1.116 41 T CB -0.308 68.381 68.868 -0.299 0.000 0.878 41 T HN 0.192 nan 8.240 nan 0.000 0.509 42 Y N -0.099 120.208 120.300 0.011 0.000 2.511 42 Y HA 0.426 4.976 4.550 0.000 0.000 0.279 42 Y C 0.499 176.080 175.900 -0.532 0.000 1.157 42 Y CA -0.863 57.087 58.100 -0.250 0.000 1.300 42 Y CB 0.082 38.342 38.460 -0.334 0.000 1.052 42 Y HN 0.250 nan 8.280 nan 0.000 0.529 43 F N 0.186 120.118 119.950 -0.030 0.000 2.761 43 F HA 0.339 4.866 4.527 -0.000 0.000 0.367 43 F C -1.764 174.024 175.800 -0.020 0.000 1.386 43 F CA -2.055 55.821 58.000 -0.206 0.000 1.177 43 F CB 0.559 39.203 39.000 -0.593 0.000 1.092 43 F HN -0.112 nan 8.300 nan 0.000 0.517 44 P HA -0.183 nan 4.420 nan 0.000 0.223 44 P C 1.147 178.594 177.300 0.245 0.000 1.151 44 P CA 1.634 64.837 63.100 0.172 0.000 0.787 44 P CB -0.097 31.656 31.700 0.089 0.000 0.788 45 H N -3.186 115.967 119.070 0.139 0.000 2.575 45 H HA 0.202 4.758 4.556 -0.000 0.000 0.267 45 H C 0.275 175.752 175.328 0.247 0.000 0.966 45 H CA -0.839 55.307 56.048 0.163 0.000 1.165 45 H CB -0.990 28.863 29.762 0.152 0.000 1.433 45 H HN -0.022 nan 8.280 nan 0.000 0.544 46 F N 2.757 122.513 119.950 -0.322 0.000 2.399 46 F HA 0.158 4.685 4.527 -0.000 0.000 0.342 46 F C 0.656 176.356 175.800 -0.167 0.000 1.106 46 F CA -0.978 56.845 58.000 -0.295 0.000 1.196 46 F CB 0.843 39.684 39.000 -0.265 0.000 1.163 46 F HN 0.049 nan 8.300 nan 0.000 0.547 47 D N 3.764 124.112 120.400 -0.086 0.000 2.339 47 D HA 0.128 4.768 4.640 0.000 0.000 0.256 47 D C 0.047 176.326 176.300 -0.035 0.000 1.214 47 D CA 0.252 54.215 54.000 -0.062 0.000 0.877 47 D CB 0.339 41.084 40.800 -0.092 0.000 1.111 47 D HN 0.501 nan 8.370 nan 0.000 0.478 48 L N 2.979 124.177 121.223 -0.042 0.000 2.872 48 L HA 0.145 4.485 4.340 0.000 0.000 0.245 48 L C 0.939 177.812 176.870 0.007 0.000 1.211 48 L CA -0.460 54.339 54.840 -0.068 0.000 1.013 48 L CB -0.308 41.609 42.059 -0.237 0.000 1.326 48 L HN 0.342 nan 8.230 nan 0.000 0.525 49 S N -1.930 113.781 115.700 0.018 0.000 2.589 49 S HA 0.018 4.488 4.470 0.000 0.000 0.265 49 S C 0.111 174.766 174.600 0.091 0.000 1.342 49 S CA -0.391 57.843 58.200 0.055 0.000 1.005 49 S CB 0.494 63.718 63.200 0.039 0.000 0.909 49 S HN 0.356 nan 8.310 nan 0.000 0.555 50 H N 0.548 119.637 119.070 0.032 0.000 3.004 50 H HA 0.375 4.931 4.556 -0.000 0.000 0.316 50 H C 1.615 176.964 175.328 0.035 0.000 1.014 50 H CA 1.418 57.490 56.048 0.039 0.000 1.454 50 H CB -0.402 29.377 29.762 0.028 0.000 1.472 50 H HN 1.202 nan 8.280 nan 0.000 0.571 51 G N 3.662 112.199 108.800 -0.439 0.000 2.203 51 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 51 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 51 G C 0.465 175.306 174.900 -0.098 0.000 1.012 51 G CA 0.630 45.566 45.100 -0.274 0.000 0.749 51 G HN 1.024 nan 8.290 nan 0.000 0.512 52 S N -0.376 115.291 115.700 -0.055 0.000 2.573 52 S HA 0.435 4.905 4.470 0.000 0.000 0.297 52 S C 1.932 176.503 174.600 -0.048 0.000 1.280 52 S CA 0.666 58.842 58.200 -0.040 0.000 1.061 52 S CB 1.066 64.250 63.200 -0.027 0.000 0.812 52 S HN 1.784 nan 8.310 nan 0.000 0.500 53 A N 4.023 126.805 122.820 -0.064 0.000 1.933 53 A HA -0.109 4.211 4.320 0.000 0.000 0.218 53 A C 2.291 179.826 177.584 -0.081 0.000 1.175 53 A CA 1.732 53.732 52.037 -0.062 0.000 0.628 53 A CB -0.835 18.126 19.000 -0.064 0.000 0.814 53 A HN 0.966 nan 8.150 nan 0.000 0.444 54 Q N -0.594 119.100 119.800 -0.177 0.000 2.046 54 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 54 Q C 2.169 178.134 176.000 -0.057 0.000 0.975 54 Q CA 1.693 57.291 55.803 -0.343 0.000 0.836 54 Q CB -0.286 27.907 28.738 -0.907 0.000 0.896 54 Q HN 0.507 nan 8.270 nan 0.000 0.428 55 V N 1.319 121.273 119.914 0.067 0.000 2.358 55 V HA -0.249 3.871 4.120 0.000 0.000 0.246 55 V C 2.178 178.380 176.094 0.180 0.000 1.047 55 V CA 1.529 63.978 62.300 0.248 0.000 1.035 55 V CB -0.483 31.470 31.823 0.216 0.000 0.658 55 V HN 0.269 nan 8.190 nan 0.000 0.452 56 K N 0.543 120.990 120.400 0.078 0.000 2.032 56 K HA -0.147 4.173 4.320 0.000 0.000 0.209 56 K C 2.290 178.937 176.600 0.079 0.000 1.048 56 K CA 1.730 58.048 56.287 0.052 0.000 0.927 56 K CB -0.968 31.535 32.500 0.005 0.000 0.712 56 K HN 0.548 nan 8.250 nan 0.000 0.441 57 G N 0.318 109.169 108.800 0.084 0.000 2.418 57 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 57 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 57 G C 1.468 176.476 174.900 0.179 0.000 1.158 57 G CA 1.229 46.390 45.100 0.102 0.000 0.771 57 G HN 0.376 nan 8.290 nan 0.000 0.545 58 H N 0.712 119.889 119.070 0.178 0.000 2.389 58 H HA 0.025 4.581 4.556 0.000 0.000 0.299 58 H C 2.722 178.162 175.328 0.188 0.000 1.081 58 H CA 1.670 57.872 56.048 0.256 0.000 1.345 58 H CB -0.534 29.499 29.762 0.452 0.000 1.393 58 H HN 0.241 nan 8.280 nan 0.000 0.520 59 G N 0.439 109.320 108.800 0.134 0.000 2.442 59 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 59 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 59 G C 1.725 176.648 174.900 0.039 0.000 1.141 59 G CA 0.833 45.971 45.100 0.064 0.000 0.763 59 G HN 0.389 nan 8.290 nan 0.000 0.554 60 K N 0.465 120.891 120.400 0.043 0.000 2.057 60 K HA -0.063 4.257 4.320 0.000 0.000 0.207 60 K C 2.513 179.135 176.600 0.036 0.000 1.049 60 K CA 1.249 57.560 56.287 0.040 0.000 0.931 60 K CB -0.153 32.369 32.500 0.036 0.000 0.714 60 K HN 0.230 nan 8.250 nan 0.000 0.440 61 K N 0.116 120.518 120.400 0.004 0.000 2.057 61 K HA -0.087 4.233 4.320 0.000 0.000 0.206 61 K C 2.037 178.624 176.600 -0.021 0.000 1.050 61 K CA 1.227 57.512 56.287 -0.004 0.000 0.935 61 K CB -0.018 32.479 32.500 -0.004 0.000 0.715 61 K HN -0.043 nan 8.250 nan 0.000 0.439 62 V N 1.393 121.245 119.914 -0.102 0.000 2.295 62 V HA -0.265 3.855 4.120 0.000 0.000 0.246 62 V C 2.342 178.484 176.094 0.080 0.000 1.049 62 V CA 2.108 64.387 62.300 -0.035 0.000 1.024 62 V CB -0.692 31.091 31.823 -0.066 0.000 0.648 62 V HN 0.371 nan 8.190 nan 0.000 0.447 63 A N -0.109 122.794 122.820 0.138 0.000 1.902 63 A HA -0.249 4.071 4.320 0.000 0.000 0.217 63 A C 1.981 179.743 177.584 0.296 0.000 1.181 63 A CA 2.026 54.245 52.037 0.303 0.000 0.623 63 A CB -0.654 18.511 19.000 0.274 0.000 0.818 63 A HN 0.539 nan 8.150 nan 0.000 0.443 64 D N 0.117 120.622 120.400 0.175 0.000 2.144 64 D HA -0.052 4.588 4.640 0.000 0.000 0.199 64 D C 2.182 178.566 176.300 0.140 0.000 0.984 64 D CA 1.466 55.559 54.000 0.155 0.000 0.834 64 D CB -0.418 40.442 40.800 0.100 0.000 0.955 64 D HN 0.434 nan 8.370 nan 0.000 0.465 65 A N 0.513 123.396 122.820 0.106 0.000 1.933 65 A HA -0.103 4.217 4.320 0.000 0.000 0.218 65 A C 2.359 179.981 177.584 0.063 0.000 1.175 65 A CA 0.803 52.888 52.037 0.080 0.000 0.628 65 A CB -0.662 18.378 19.000 0.066 0.000 0.814 65 A HN 0.207 nan 8.150 nan 0.000 0.444 66 L N -0.877 120.374 121.223 0.046 0.000 2.056 66 L HA -0.143 4.197 4.340 0.000 0.000 0.207 66 L C 2.765 179.580 176.870 -0.091 0.000 1.078 66 L CA 1.676 56.469 54.840 -0.079 0.000 0.749 66 L CB -0.941 40.938 42.059 -0.301 0.000 0.901 66 L HN 0.325 nan 8.230 nan 0.000 0.433 67 T N -0.566 114.074 114.554 0.143 0.000 2.720 67 T HA -0.216 4.134 4.350 0.000 0.000 0.268 67 T C 1.690 176.477 174.700 0.145 0.000 1.037 67 T CA 1.885 64.141 62.100 0.261 0.000 1.144 67 T CB -0.344 68.752 68.868 0.380 0.000 0.864 67 T HN 0.288 nan 8.240 nan 0.000 0.444 68 N N 1.205 119.995 118.700 0.150 0.000 2.120 68 N HA -0.023 4.717 4.740 0.000 0.000 0.188 68 N C 1.905 177.557 175.510 0.238 0.000 1.024 68 N CA 1.363 54.531 53.050 0.197 0.000 0.852 68 N CB -0.422 38.169 38.487 0.173 0.000 1.003 68 N HN 0.357 nan 8.380 nan 0.000 0.424 69 A N -0.069 122.848 122.820 0.160 0.000 1.902 69 A HA -0.081 4.239 4.320 0.000 0.000 0.217 69 A C 2.381 180.095 177.584 0.216 0.000 1.181 69 A CA 1.634 53.784 52.037 0.188 0.000 0.623 69 A CB -0.922 18.164 19.000 0.144 0.000 0.818 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.162 119.808 119.914 0.093 0.000 2.343 70 V HA -0.247 3.873 4.120 0.000 0.000 0.247 70 V C 2.987 179.056 176.094 -0.042 0.000 1.051 70 V CA 1.894 64.142 62.300 -0.086 0.000 1.036 70 V CB -1.167 30.522 31.823 -0.223 0.000 0.654 70 V HN 0.610 nan 8.190 nan 0.000 0.451 71 A N -1.483 121.314 122.820 -0.038 0.000 2.067 71 A HA -0.151 4.169 4.320 0.000 0.000 0.219 71 A C 1.562 178.911 177.584 -0.393 0.000 1.158 71 A CA 1.193 53.110 52.037 -0.200 0.000 0.661 71 A CB -0.426 18.433 19.000 -0.235 0.000 0.801 71 A HN 0.723 nan 8.150 nan 0.000 0.452 72 H N -1.419 117.672 119.070 0.034 0.000 2.505 72 H HA 0.206 4.762 4.556 -0.000 0.000 0.260 72 H C 1.134 176.486 175.328 0.040 0.000 1.168 72 H CA 0.043 56.110 56.048 0.031 0.000 0.945 72 H CB 0.285 30.064 29.762 0.028 0.000 1.800 72 H HN 0.211 nan 8.280 nan 0.000 0.586 73 V N 0.627 120.601 119.914 0.099 0.000 2.720 73 V HA -0.204 3.916 4.120 0.000 0.000 0.256 73 V C 1.358 177.501 176.094 0.083 0.000 1.082 73 V CA 1.873 64.237 62.300 0.107 0.000 1.101 73 V CB 0.053 31.905 31.823 0.049 0.000 0.693 73 V HN 0.365 nan 8.190 nan 0.000 0.479 74 D N -0.206 120.233 120.400 0.065 0.000 2.269 74 D HA -0.008 4.632 4.640 0.000 0.000 0.208 74 D C 0.746 177.076 176.300 0.050 0.000 0.963 74 D CA 1.087 55.116 54.000 0.048 0.000 0.864 74 D CB 0.071 40.894 40.800 0.038 0.000 0.936 74 D HN 0.512 nan 8.370 nan 0.000 0.505 75 D N -0.412 120.029 120.400 0.069 0.000 2.586 75 D HA 0.129 4.769 4.640 0.000 0.000 0.254 75 D C 1.007 177.332 176.300 0.042 0.000 1.248 75 D CA -0.129 53.899 54.000 0.046 0.000 0.843 75 D CB 0.160 40.983 40.800 0.038 0.000 1.332 75 D HN -0.159 nan 8.370 nan 0.000 0.523 76 M N 0.593 120.212 119.600 0.032 0.000 2.175 76 M HA 0.022 4.502 4.480 0.000 0.000 0.264 76 M C -0.845 175.435 176.300 -0.034 0.000 1.063 76 M CA 1.168 56.474 55.300 0.010 0.000 1.119 76 M CB -1.076 31.521 32.600 -0.006 0.000 1.377 76 M HN 0.151 nan 8.290 nan 0.000 0.415 77 P HA -0.146 nan 4.420 nan 0.000 0.216 77 P C 0.923 178.194 177.300 -0.048 0.000 1.153 77 P CA 1.331 64.398 63.100 -0.054 0.000 0.858 77 P CB -0.227 31.445 31.700 -0.047 0.000 0.789 78 N N -0.923 117.753 118.700 -0.041 0.000 2.300 78 N HA -0.034 4.706 4.740 0.000 0.000 0.179 78 N C 1.689 177.149 175.510 -0.083 0.000 1.016 78 N CA 1.223 54.243 53.050 -0.050 0.000 0.876 78 N CB -0.569 37.895 38.487 -0.037 0.000 0.979 78 N HN 0.054 nan 8.380 nan 0.000 0.432 79 A N 0.912 123.666 122.820 -0.109 0.000 1.969 79 A HA 0.008 4.328 4.320 0.000 0.000 0.218 79 A C 1.862 179.378 177.584 -0.114 0.000 1.169 79 A CA 0.847 52.765 52.037 -0.198 0.000 0.635 79 A CB -0.328 18.541 19.000 -0.219 0.000 0.810 79 A HN 0.211 nan 8.150 nan 0.000 0.445 80 L N -0.628 120.553 121.223 -0.069 0.000 2.741 80 L HA 0.124 4.464 4.340 0.000 0.000 0.237 80 L C 2.134 178.982 176.870 -0.035 0.000 1.178 80 L CA 0.344 55.156 54.840 -0.046 0.000 0.973 80 L CB 0.058 42.081 42.059 -0.060 0.000 1.255 80 L HN 0.404 nan 8.230 nan 0.000 0.498 81 S N 1.193 116.870 115.700 -0.037 0.000 2.365 81 S HA -0.262 4.208 4.470 0.000 0.000 0.225 81 S C 2.202 176.799 174.600 -0.005 0.000 1.039 81 S CA 1.886 60.072 58.200 -0.024 0.000 1.033 81 S CB 0.114 63.301 63.200 -0.021 0.000 0.887 81 S HN 0.534 nan 8.310 nan 0.000 0.447 82 A N 0.890 123.714 122.820 0.006 0.000 1.930 82 A HA 0.037 4.357 4.320 0.000 0.000 0.217 82 A C 2.150 179.761 177.584 0.045 0.000 1.175 82 A CA 1.573 53.626 52.037 0.026 0.000 0.627 82 A CB -0.789 18.229 19.000 0.029 0.000 0.815 82 A HN 0.560 nan 8.150 nan 0.000 0.443 83 L N -0.497 120.759 121.223 0.056 0.000 2.093 83 L HA -0.032 4.308 4.340 0.000 0.000 0.208 83 L C 2.562 179.531 176.870 0.165 0.000 1.085 83 L CA 2.324 57.239 54.840 0.126 0.000 0.755 83 L CB -0.699 41.430 42.059 0.117 0.000 0.904 83 L HN 0.322 nan 8.230 nan 0.000 0.435 84 S N -0.877 114.852 115.700 0.048 0.000 2.382 84 S HA -0.181 4.289 4.470 0.000 0.000 0.228 84 S C 1.663 176.248 174.600 -0.025 0.000 1.027 84 S CA 1.402 59.609 58.200 0.011 0.000 0.991 84 S CB -0.350 62.819 63.200 -0.051 0.000 0.823 84 S HN 0.553 nan 8.310 nan 0.000 0.469 85 D N 1.037 121.393 120.400 -0.072 0.000 2.117 85 D HA -0.072 4.568 4.640 0.000 0.000 0.197 85 D C 1.887 178.050 176.300 -0.229 0.000 0.987 85 D CA 0.821 54.675 54.000 -0.242 0.000 0.829 85 D CB -0.537 40.241 40.800 -0.036 0.000 0.961 85 D HN 0.346 nan 8.370 nan 0.000 0.460 86 L N 0.633 121.844 121.223 -0.021 0.000 2.046 86 L HA -0.169 4.171 4.340 0.000 0.000 0.208 86 L C 2.192 179.036 176.870 -0.042 0.000 1.077 86 L CA 1.823 56.661 54.840 -0.003 0.000 0.747 86 L CB -0.543 41.531 42.059 0.025 0.000 0.896 86 L HN 0.156 nan 8.230 nan 0.000 0.432 87 H N -0.812 118.255 119.070 -0.004 0.000 2.321 87 H HA -0.064 4.492 4.556 0.000 0.000 0.300 87 H C 2.065 177.355 175.328 -0.063 0.000 1.087 87 H CA 1.468 57.555 56.048 0.064 0.000 1.319 87 H CB -0.051 29.841 29.762 0.216 0.000 1.379 87 H HN 0.531 nan 8.280 nan 0.000 0.501 88 A N 0.450 123.253 122.820 -0.028 0.000 1.930 88 A HA -0.149 4.171 4.320 0.000 0.000 0.217 88 A C 1.799 179.264 177.584 -0.197 0.000 1.175 88 A CA 1.395 53.287 52.037 -0.242 0.000 0.627 88 A CB -0.587 18.301 19.000 -0.186 0.000 0.815 88 A HN 0.545 nan 8.150 nan 0.000 0.443 89 H N -2.565 116.463 119.070 -0.070 0.000 2.553 89 H HA 0.201 4.757 4.556 -0.000 0.000 0.276 89 H C 1.954 177.234 175.328 -0.080 0.000 0.979 89 H CA 1.092 57.099 56.048 -0.068 0.000 1.268 89 H CB 0.456 30.201 29.762 -0.029 0.000 1.450 89 H HN 0.480 nan 8.280 nan 0.000 0.527 90 K N 0.422 120.829 120.400 0.012 0.000 2.418 90 K HA 0.153 4.473 4.320 0.000 0.000 0.208 90 K C 1.573 178.123 176.600 -0.083 0.000 1.261 90 K CA 0.048 56.316 56.287 -0.031 0.000 0.874 90 K CB 0.322 32.808 32.500 -0.023 0.000 1.451 90 K HN 0.003 nan 8.250 nan 0.000 0.466 91 L N 1.045 122.189 121.223 -0.132 0.000 2.027 91 L HA 0.049 4.389 4.340 0.000 0.000 0.206 91 L C 0.501 177.316 176.870 -0.092 0.000 1.074 91 L CA 1.035 55.776 54.840 -0.164 0.000 0.745 91 L CB -0.388 41.469 42.059 -0.337 0.000 0.898 91 L HN 0.280 nan 8.230 nan 0.000 0.433 92 R N -0.622 119.804 120.500 -0.123 0.000 3.422 92 R HA -0.135 4.205 4.340 0.000 0.000 0.267 92 R C -0.562 175.767 176.300 0.049 0.000 1.074 92 R CA -0.158 55.825 56.100 -0.195 0.000 0.718 92 R CB -2.170 28.030 30.300 -0.167 0.000 1.157 92 R HN 0.108 nan 8.270 nan 0.000 0.440 93 V N 1.292 121.260 119.914 0.089 0.000 2.572 93 V HA -0.011 4.109 4.120 0.000 0.000 0.291 93 V C 1.220 177.501 176.094 0.312 0.000 1.039 93 V CA -0.057 62.153 62.300 -0.149 0.000 1.055 93 V CB 1.137 32.702 31.823 -0.430 0.000 0.969 93 V HN 0.191 nan 8.190 nan 0.000 0.482 94 D N 6.423 126.995 120.400 0.286 0.000 2.488 94 D HA 0.029 4.669 4.640 0.000 0.000 0.238 94 D C -1.559 174.931 176.300 0.317 0.000 1.138 94 D CA -1.169 53.028 54.000 0.328 0.000 0.873 94 D CB 1.834 42.800 40.800 0.277 0.000 1.183 94 D HN 0.264 nan 8.370 nan 0.000 0.458 95 P HA -0.191 nan 4.420 nan 0.000 0.218 95 P C 1.495 178.916 177.300 0.202 0.000 1.146 95 P CA 1.067 64.262 63.100 0.160 0.000 0.820 95 P CB 0.070 31.728 31.700 -0.070 0.000 0.778 96 V N -2.741 117.251 119.914 0.130 0.000 2.490 96 V HA -0.255 3.865 4.120 0.000 0.000 0.250 96 V C 1.572 177.691 176.094 0.043 0.000 1.061 96 V CA 2.146 64.484 62.300 0.064 0.000 1.064 96 V CB -1.899 29.948 31.823 0.039 0.000 0.670 96 V HN 0.053 nan 8.190 nan 0.000 0.461 97 N N 0.385 119.122 118.700 0.061 0.000 2.381 97 N HA 0.027 4.767 4.740 0.000 0.000 0.182 97 N C 1.424 176.848 175.510 -0.143 0.000 1.025 97 N CA 1.522 54.533 53.050 -0.065 0.000 0.888 97 N CB -0.429 37.981 38.487 -0.127 0.000 0.965 97 N HN 0.551 nan 8.380 nan 0.000 0.438 98 F N 1.343 121.250 119.950 -0.071 0.000 2.234 98 F HA -0.004 4.523 4.527 0.000 0.000 0.299 98 F C 2.023 177.777 175.800 -0.077 0.000 1.087 98 F CA 0.910 58.862 58.000 -0.079 0.000 1.340 98 F CB -0.085 38.846 39.000 -0.115 0.000 1.031 98 F HN -0.055 nan 8.300 nan 0.000 0.500 99 K N 0.289 120.740 120.400 0.084 0.000 2.097 99 K HA -0.117 4.203 4.320 0.000 0.000 0.205 99 K C 1.992 178.564 176.600 -0.046 0.000 1.050 99 K CA 1.242 57.535 56.287 0.010 0.000 0.938 99 K CB -0.418 32.065 32.500 -0.028 0.000 0.718 99 K HN 0.291 nan 8.250 nan 0.000 0.442 100 L N 0.569 121.696 121.223 -0.159 0.000 2.017 100 L HA -0.188 4.152 4.340 0.000 0.000 0.208 100 L C 2.453 179.299 176.870 -0.040 0.000 1.073 100 L CA 0.627 55.284 54.840 -0.305 0.000 0.745 100 L CB -0.525 41.214 42.059 -0.534 0.000 0.894 100 L HN 0.142 nan 8.230 nan 0.000 0.432 101 L N -0.480 120.717 121.223 -0.044 0.000 2.046 101 L HA -0.149 4.191 4.340 0.000 0.000 0.208 101 L C 2.612 179.503 176.870 0.035 0.000 1.077 101 L CA 1.716 56.545 54.840 -0.018 0.000 0.747 101 L CB -0.534 41.475 42.059 -0.082 0.000 0.896 101 L HN 0.081 nan 8.230 nan 0.000 0.432 102 S N -1.263 114.469 115.700 0.054 0.000 2.370 102 S HA -0.292 4.178 4.470 0.000 0.000 0.226 102 S C 1.948 176.623 174.600 0.125 0.000 1.033 102 S CA 1.506 59.756 58.200 0.084 0.000 1.011 102 S CB -0.659 62.590 63.200 0.081 0.000 0.852 102 S HN 0.772 nan 8.310 nan 0.000 0.457 103 H N 0.583 119.688 119.070 0.058 0.000 2.352 103 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 103 H C 2.082 177.467 175.328 0.095 0.000 1.097 103 H CA 1.852 57.955 56.048 0.092 0.000 1.311 103 H CB -0.744 29.074 29.762 0.093 0.000 1.377 103 H HN 0.383 nan 8.280 nan 0.000 0.504 104 C N -0.002 119.286 119.300 -0.020 0.000 2.435 104 C HA -0.002 4.458 4.460 0.000 0.000 0.279 104 C C 2.930 177.870 174.990 -0.084 0.000 1.321 104 C CA 0.631 59.596 59.018 -0.088 0.000 1.752 104 C CB -1.090 26.669 27.740 0.031 0.000 1.959 104 C HN 0.546 nan 8.230 nan 0.000 0.500 105 L N 0.224 121.443 121.223 -0.007 0.000 2.056 105 L HA -0.145 4.195 4.340 0.000 0.000 0.207 105 L C 2.559 179.435 176.870 0.011 0.000 1.078 105 L CA 1.358 56.230 54.840 0.053 0.000 0.749 105 L CB -0.546 41.594 42.059 0.135 0.000 0.901 105 L HN 0.356 nan 8.230 nan 0.000 0.433 106 L N -1.114 120.102 121.223 -0.013 0.000 2.046 106 L HA -0.210 4.130 4.340 0.000 0.000 0.208 106 L C 2.558 179.206 176.870 -0.370 0.000 1.077 106 L CA 0.931 55.731 54.840 -0.066 0.000 0.747 106 L CB -0.595 41.500 42.059 0.059 0.000 0.896 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 V N -0.382 119.317 119.914 -0.359 0.000 2.287 107 V HA -0.312 3.808 4.120 0.000 0.000 0.248 107 V C 2.582 178.463 176.094 -0.355 0.000 1.053 107 V CA 2.440 64.507 62.300 -0.388 0.000 1.027 107 V CB -0.775 30.834 31.823 -0.356 0.000 0.646 107 V HN 0.493 nan 8.190 nan 0.000 0.447 108 T N 0.461 114.863 114.554 -0.253 0.000 2.684 108 T HA -0.169 4.181 4.350 0.000 0.000 0.267 108 T C 1.870 176.401 174.700 -0.282 0.000 1.036 108 T CA 1.727 63.702 62.100 -0.209 0.000 1.148 108 T CB -0.331 68.464 68.868 -0.121 0.000 0.863 108 T HN 0.306 nan 8.240 nan 0.000 0.436 109 L N 0.707 121.759 121.223 -0.285 0.000 2.046 109 L HA -0.095 4.245 4.340 0.000 0.000 0.208 109 L C 3.093 179.681 176.870 -0.470 0.000 1.077 109 L CA 1.256 55.934 54.840 -0.270 0.000 0.747 109 L CB -0.761 41.267 42.059 -0.051 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N 0.205 122.469 122.820 -0.926 0.000 1.908 110 A HA -0.203 4.117 4.320 0.000 0.000 0.218 110 A C 2.499 179.811 177.584 -0.452 0.000 1.181 110 A CA 1.860 53.301 52.037 -0.993 0.000 0.627 110 A CB -0.744 17.565 19.000 -1.152 0.000 0.818 110 A HN 0.413 nan 8.150 nan 0.000 0.445 111 A N -2.037 120.531 122.820 -0.421 0.000 2.067 111 A HA -0.133 4.187 4.320 0.000 0.000 0.219 111 A C 1.965 179.263 177.584 -0.478 0.000 1.158 111 A CA 1.517 53.313 52.037 -0.401 0.000 0.661 111 A CB -0.627 18.113 19.000 -0.432 0.000 0.801 111 A HN 0.699 nan 8.150 nan 0.000 0.452 112 H N -1.994 116.870 119.070 -0.344 0.000 2.681 112 H HA 0.337 4.893 4.556 -0.000 0.000 0.268 112 H C -0.117 175.112 175.328 -0.165 0.000 0.967 112 H CA 0.451 56.315 56.048 -0.305 0.000 1.233 112 H CB 0.500 29.921 29.762 -0.568 0.000 1.445 112 H HN 0.310 nan 8.280 nan 0.000 0.494 113 L N 2.781 123.987 121.223 -0.030 0.000 2.678 113 L HA 0.197 4.537 4.340 0.000 0.000 0.250 113 L C -1.719 175.187 176.870 0.061 0.000 1.455 113 L CA -1.287 53.574 54.840 0.036 0.000 0.823 113 L CB 1.787 43.895 42.059 0.082 0.000 1.107 113 L HN -0.052 nan 8.230 nan 0.000 0.514 114 P HA -0.225 nan 4.420 nan 0.000 0.215 114 P C 1.447 178.805 177.300 0.096 0.000 1.153 114 P CA 1.542 64.679 63.100 0.061 0.000 0.853 114 P CB 0.459 32.169 31.700 0.017 0.000 0.788 115 A N 0.693 123.555 122.820 0.071 0.000 1.969 115 A HA -0.153 4.167 4.320 0.000 0.000 0.218 115 A C 2.116 179.749 177.584 0.081 0.000 1.169 115 A CA 1.359 53.435 52.037 0.065 0.000 0.635 115 A CB -0.774 18.253 19.000 0.045 0.000 0.810 115 A HN 0.204 nan 8.150 nan 0.000 0.445 116 E N -1.031 119.232 120.200 0.106 0.000 2.230 116 E HA -0.049 4.301 4.350 0.000 0.000 0.192 116 E C 0.340 177.034 176.600 0.157 0.000 0.987 116 E CA 0.185 56.654 56.400 0.116 0.000 0.841 116 E CB -0.450 29.322 29.700 0.121 0.000 0.783 116 E HN 0.539 nan 8.360 nan 0.000 0.481 117 F N 4.349 124.318 119.950 0.031 0.000 2.666 117 F HA 0.057 4.584 4.527 0.000 0.000 0.362 117 F C 0.480 176.315 175.800 0.057 0.000 1.190 117 F CA -0.405 57.616 58.000 0.035 0.000 1.328 117 F CB -0.557 38.440 39.000 -0.005 0.000 1.682 117 F HN -0.207 nan 8.300 nan 0.000 0.623 118 T N 0.110 114.622 114.554 -0.071 0.000 2.788 118 T HA 0.220 4.570 4.350 0.000 0.000 0.287 118 T C -1.520 173.080 174.700 -0.167 0.000 1.007 118 T CA -1.516 60.542 62.100 -0.070 0.000 1.005 118 T CB 1.130 69.979 68.868 -0.032 0.000 1.012 118 T HN 0.074 nan 8.240 nan 0.000 0.530 119 P HA -0.047 nan 4.420 nan 0.000 0.215 119 P C 1.655 178.878 177.300 -0.128 0.000 1.153 119 P CA 1.544 64.579 63.100 -0.108 0.000 0.853 119 P CB -0.320 31.342 31.700 -0.063 0.000 0.788 120 A N -0.803 121.963 122.820 -0.089 0.000 1.930 120 A HA -0.131 4.189 4.320 0.000 0.000 0.217 120 A C 2.323 179.865 177.584 -0.070 0.000 1.175 120 A CA 1.645 53.640 52.037 -0.071 0.000 0.627 120 A CB -1.606 17.368 19.000 -0.044 0.000 0.815 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.579 119.282 119.914 -0.088 0.000 2.379 121 V HA -0.264 3.856 4.120 0.000 0.000 0.245 121 V C 2.383 178.421 176.094 -0.093 0.000 1.044 121 V CA 2.134 64.391 62.300 -0.071 0.000 1.036 121 V CB -1.037 30.756 31.823 -0.049 0.000 0.664 121 V HN 0.859 nan 8.190 nan 0.000 0.453 122 H N 0.397 119.192 119.070 -0.458 0.000 2.319 122 H HA -0.240 4.316 4.556 0.000 0.000 0.297 122 H C 2.253 177.487 175.328 -0.157 0.000 1.097 122 H CA 1.638 57.362 56.048 -0.539 0.000 1.285 122 H CB 0.072 29.332 29.762 -0.835 0.000 1.368 122 H HN 0.417 nan 8.280 nan 0.000 0.495 123 A N 0.158 122.938 122.820 -0.067 0.000 1.883 123 A HA -0.190 4.130 4.320 0.000 0.000 0.217 123 A C 2.617 180.217 177.584 0.026 0.000 1.186 123 A CA 1.929 53.928 52.037 -0.063 0.000 0.624 123 A CB -0.833 18.110 19.000 -0.095 0.000 0.822 123 A HN 0.522 nan 8.150 nan 0.000 0.444 124 S N -0.191 115.526 115.700 0.029 0.000 2.368 124 S HA -0.072 4.398 4.470 0.000 0.000 0.224 124 S C 1.830 176.507 174.600 0.127 0.000 1.029 124 S CA 1.388 59.622 58.200 0.058 0.000 0.988 124 S CB -0.453 62.764 63.200 0.028 0.000 0.838 124 S HN 0.487 nan 8.310 nan 0.000 0.462 125 L N 1.115 122.430 121.223 0.153 0.000 2.046 125 L HA -0.167 4.173 4.340 0.000 0.000 0.208 125 L C 2.394 179.430 176.870 0.276 0.000 1.077 125 L CA 1.439 56.428 54.840 0.248 0.000 0.747 125 L CB -0.507 41.721 42.059 0.282 0.000 0.896 125 L HN 0.255 nan 8.230 nan 0.000 0.432 126 D N 0.036 120.578 120.400 0.235 0.000 2.117 126 D HA -0.177 4.463 4.640 0.000 0.000 0.198 126 D C 2.168 178.539 176.300 0.119 0.000 0.982 126 D CA 1.271 55.387 54.000 0.194 0.000 0.828 126 D CB 0.167 41.089 40.800 0.203 0.000 0.967 126 D HN 0.092 nan 8.370 nan 0.000 0.464 127 K N -0.734 119.729 120.400 0.105 0.000 2.063 127 K HA -0.150 4.170 4.320 0.000 0.000 0.208 127 K C 2.089 178.736 176.600 0.078 0.000 1.048 127 K CA 1.109 57.437 56.287 0.068 0.000 0.928 127 K CB -0.383 32.154 32.500 0.061 0.000 0.713 127 K HN 0.211 nan 8.250 nan 0.000 0.442 128 F N 1.897 121.841 119.950 -0.010 0.000 2.102 128 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 128 F C 1.732 177.502 175.800 -0.050 0.000 1.105 128 F CA 1.382 59.360 58.000 -0.037 0.000 1.239 128 F CB -0.323 38.651 39.000 -0.043 0.000 0.991 128 F HN -0.118 nan 8.300 nan 0.000 0.474 129 L N 0.145 121.240 121.223 -0.214 0.000 2.083 129 L HA -0.172 4.168 4.340 0.000 0.000 0.209 129 L C 2.833 179.568 176.870 -0.224 0.000 1.083 129 L CA 1.132 55.794 54.840 -0.296 0.000 0.752 129 L CB -1.259 40.779 42.059 -0.035 0.000 0.899 129 L HN 0.296 nan 8.230 nan 0.000 0.433 130 A N -0.945 121.801 122.820 -0.123 0.000 1.933 130 A HA -0.226 4.094 4.320 0.000 0.000 0.218 130 A C 2.553 180.029 177.584 -0.179 0.000 1.175 130 A CA 2.032 53.999 52.037 -0.116 0.000 0.628 130 A CB -0.615 18.349 19.000 -0.060 0.000 0.814 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 S N -0.684 114.897 115.700 -0.199 0.000 2.368 131 S HA -0.110 4.360 4.470 0.000 0.000 0.224 131 S C 1.917 176.347 174.600 -0.283 0.000 1.029 131 S CA 1.493 59.570 58.200 -0.204 0.000 0.988 131 S CB -0.472 62.644 63.200 -0.141 0.000 0.838 131 S HN 0.291 nan 8.310 nan 0.000 0.462 132 V N 1.592 121.256 119.914 -0.417 0.000 2.287 132 V HA -0.144 3.976 4.120 0.000 0.000 0.248 132 V C 2.662 178.550 176.094 -0.343 0.000 1.053 132 V CA 2.237 64.293 62.300 -0.408 0.000 1.027 132 V CB -1.072 30.420 31.823 -0.551 0.000 0.646 132 V HN 0.491 nan 8.190 nan 0.000 0.447 133 S N -0.408 115.098 115.700 -0.323 0.000 2.368 133 S HA -0.220 4.250 4.470 0.000 0.000 0.225 133 S C 2.076 176.336 174.600 -0.566 0.000 1.030 133 S CA 1.971 59.907 58.200 -0.440 0.000 0.999 133 S CB -0.486 62.563 63.200 -0.252 0.000 0.844 133 S HN 0.689 nan 8.310 nan 0.000 0.459 134 T N 2.235 116.559 114.554 -0.382 0.000 2.684 134 T HA -0.084 4.266 4.350 0.000 0.000 0.267 134 T C 1.954 176.454 174.700 -0.334 0.000 1.036 134 T CA 1.367 63.264 62.100 -0.337 0.000 1.148 134 T CB -0.494 68.237 68.868 -0.228 0.000 0.863 134 T HN 0.194 nan 8.240 nan 0.000 0.436 135 V N 1.616 121.356 119.914 -0.290 0.000 2.287 135 V HA -0.129 3.991 4.120 0.000 0.000 0.248 135 V C 2.466 178.389 176.094 -0.286 0.000 1.053 135 V CA 1.530 63.685 62.300 -0.241 0.000 1.027 135 V CB -0.690 31.018 31.823 -0.192 0.000 0.646 135 V HN 0.464 nan 8.190 nan 0.000 0.447 136 L N 0.620 121.604 121.223 -0.399 0.000 2.275 136 L HA -0.099 4.241 4.340 0.000 0.000 0.215 136 L C 2.220 178.815 176.870 -0.458 0.000 1.119 136 L CA 1.809 56.377 54.840 -0.453 0.000 0.790 136 L CB -0.768 40.908 42.059 -0.639 0.000 0.919 136 L HN 0.606 nan 8.230 nan 0.000 0.443 137 T N -5.482 108.675 114.554 -0.662 0.000 3.092 137 T HA 0.042 4.392 4.350 0.000 0.000 0.258 137 T C 1.681 176.031 174.700 -0.583 0.000 1.031 137 T CA 0.369 61.907 62.100 -0.937 0.000 0.925 137 T CB 0.166 68.324 68.868 -1.183 0.000 1.036 137 T HN 0.288 nan 8.240 nan 0.000 0.544 138 S N 1.754 117.271 115.700 -0.306 0.000 2.481 138 S HA 0.068 4.538 4.470 0.000 0.000 0.231 138 S C 1.468 176.032 174.600 -0.061 0.000 0.996 138 S CA 0.160 58.255 58.200 -0.176 0.000 0.942 138 S CB -0.395 62.719 63.200 -0.143 0.000 0.768 138 S HN 0.564 nan 8.310 nan 0.000 0.520 139 K N -0.445 119.970 120.400 0.025 0.000 2.455 139 K HA 0.288 4.608 4.320 0.000 0.000 0.206 139 K C 0.230 176.950 176.600 0.199 0.000 1.027 139 K CA -0.284 56.053 56.287 0.083 0.000 1.113 139 K CB 0.088 32.600 32.500 0.021 0.000 0.850 139 K HN 0.193 nan 8.250 nan 0.000 0.503 140 Y N 1.926 122.208 120.300 -0.030 0.000 2.274 140 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 140 Y C 1.028 176.946 175.900 0.029 0.000 1.145 140 Y CA 0.773 58.876 58.100 0.004 0.000 1.203 140 Y CB 0.007 38.463 38.460 -0.006 0.000 0.984 140 Y HN 0.145 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.606 120.500 0.177 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.163 56.100 0.105 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535