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 2uun_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAAAGLSA ATALTSAADA 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 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 K N 2.547 122.900 120.400 -0.079 0.000 4.546 2 K HA -0.138 4.182 4.320 -0.000 0.000 0.278 2 K C -0.465 176.088 176.600 -0.079 0.000 0.746 2 K CA 1.591 57.836 56.287 -0.070 0.000 0.826 2 K CB -0.437 32.028 32.500 -0.058 0.000 1.996 2 K HN 0.580 nan 8.250 nan 0.000 0.387 3 T N 1.179 115.688 114.554 -0.075 0.000 2.903 3 T HA 0.440 4.790 4.350 -0.000 0.000 0.299 3 T C -2.071 172.583 174.700 -0.077 0.000 1.093 3 T CA -1.961 60.093 62.100 -0.075 0.000 1.002 3 T CB 1.923 70.740 68.868 -0.084 0.000 1.127 3 T HN 0.024 nan 8.240 nan 0.000 0.488 4 P HA -0.107 nan 4.420 nan 0.000 0.215 4 P C 1.777 179.011 177.300 -0.111 0.000 1.163 4 P CA 1.202 64.243 63.100 -0.098 0.000 0.894 4 P CB -0.050 31.575 31.700 -0.126 0.000 0.791 5 L N -1.235 119.906 121.223 -0.136 0.000 2.017 5 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 5 L C 2.665 179.487 176.870 -0.080 0.000 1.073 5 L CA 2.488 57.256 54.840 -0.121 0.000 0.745 5 L CB -1.917 40.066 42.059 -0.127 0.000 0.894 5 L HN 0.175 nan 8.230 nan 0.000 0.432 6 T N -3.973 110.537 114.554 -0.073 0.000 2.812 6 T HA -0.182 4.168 4.350 -0.000 0.000 0.264 6 T C 1.516 176.183 174.700 -0.056 0.000 1.042 6 T CA 1.271 63.335 62.100 -0.060 0.000 1.140 6 T CB -0.338 68.493 68.868 -0.060 0.000 0.870 6 T HN 0.142 nan 8.240 nan 0.000 0.445 7 D N 2.029 122.394 120.400 -0.058 0.000 2.106 7 D HA -0.065 4.575 4.640 -0.000 0.000 0.191 7 D C 2.412 178.684 176.300 -0.047 0.000 0.997 7 D CA 1.760 55.730 54.000 -0.050 0.000 0.834 7 D CB -0.669 40.102 40.800 -0.049 0.000 0.956 7 D HN 0.534 nan 8.370 nan 0.000 0.448 8 A N -0.187 122.601 122.820 -0.053 0.000 1.873 8 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 8 A C 2.546 180.104 177.584 -0.044 0.000 1.193 8 A CA 1.955 53.963 52.037 -0.049 0.000 0.629 8 A CB -1.023 17.942 19.000 -0.059 0.000 0.826 8 A HN 0.200 nan 8.150 nan 0.000 0.447 9 V N -0.526 119.360 119.914 -0.047 0.000 2.343 9 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 9 V C 2.802 178.868 176.094 -0.046 0.000 1.051 9 V CA 2.270 64.543 62.300 -0.046 0.000 1.036 9 V CB -0.807 30.988 31.823 -0.046 0.000 0.654 9 V HN 0.585 nan 8.190 nan 0.000 0.451 10 S N -0.138 115.536 115.700 -0.044 0.000 2.365 10 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 10 S C 2.099 176.677 174.600 -0.036 0.000 1.039 10 S CA 2.282 60.457 58.200 -0.040 0.000 1.033 10 S CB -0.372 62.805 63.200 -0.038 0.000 0.887 10 S HN 0.794 nan 8.310 nan 0.000 0.447 11 T N 2.051 116.586 114.554 -0.032 0.000 2.737 11 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 11 T C 2.094 176.779 174.700 -0.026 0.000 1.038 11 T CA 1.119 63.204 62.100 -0.026 0.000 1.144 11 T CB -0.696 68.160 68.868 -0.021 0.000 0.866 11 T HN 0.438 nan 8.240 nan 0.000 0.434 12 A N 2.218 125.021 122.820 -0.028 0.000 1.873 12 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 12 A C 2.178 179.735 177.584 -0.045 0.000 1.193 12 A CA 2.257 54.276 52.037 -0.030 0.000 0.629 12 A CB -1.134 17.847 19.000 -0.032 0.000 0.826 12 A HN 0.461 nan 8.150 nan 0.000 0.447 13 D N -0.209 120.158 120.400 -0.056 0.000 2.123 13 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 13 D C 2.307 178.578 176.300 -0.048 0.000 0.992 13 D CA 2.015 55.976 54.000 -0.065 0.000 0.833 13 D CB -0.142 40.620 40.800 -0.064 0.000 0.954 13 D HN 0.516 nan 8.370 nan 0.000 0.455 14 S N -1.042 114.636 115.700 -0.037 0.000 2.481 14 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 14 S C 1.618 176.205 174.600 -0.022 0.000 0.996 14 S CA 0.514 58.697 58.200 -0.028 0.000 0.942 14 S CB -0.259 62.927 63.200 -0.023 0.000 0.768 14 S HN 0.327 nan 8.310 nan 0.000 0.520 15 Q N 0.492 120.279 119.800 -0.021 0.000 2.319 15 Q HA 0.393 4.733 4.340 -0.000 0.000 0.202 15 Q C 1.148 177.141 176.000 -0.012 0.000 0.896 15 Q CA 0.207 56.003 55.803 -0.012 0.000 0.942 15 Q CB 0.324 29.059 28.738 -0.005 0.000 1.083 15 Q HN 0.676 nan 8.270 nan 0.000 0.510 16 G N 2.353 111.136 108.800 -0.028 0.000 2.179 16 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 16 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 16 G C -0.178 174.701 174.900 -0.034 0.000 1.010 16 G CA 0.519 45.595 45.100 -0.039 0.000 0.736 16 G HN 0.391 nan 8.290 nan 0.000 0.513 17 R N -1.190 119.295 120.500 -0.025 0.000 2.670 17 R HA 0.733 5.073 4.340 -0.000 0.000 0.289 17 R C 0.010 176.319 176.300 0.015 0.000 0.965 17 R CA -1.242 54.880 56.100 0.036 0.000 0.899 17 R CB 1.245 31.588 30.300 0.071 0.000 1.173 17 R HN -0.025 nan 8.270 nan 0.000 0.456 18 F N 1.467 121.410 119.950 -0.013 0.000 2.657 18 F HA -0.035 4.492 4.527 -0.000 0.000 0.347 18 F C 0.980 176.769 175.800 -0.018 0.000 1.180 18 F CA 0.219 58.211 58.000 -0.015 0.000 1.383 18 F CB 0.313 39.305 39.000 -0.013 0.000 1.077 18 F HN 0.262 nan 8.300 nan 0.000 0.622 19 L N 2.405 123.730 121.223 0.169 0.000 2.410 19 L HA 0.192 4.532 4.340 -0.000 0.000 0.273 19 L C 0.487 177.399 176.870 0.069 0.000 1.144 19 L CA -0.238 54.647 54.840 0.075 0.000 0.863 19 L CB 0.472 42.555 42.059 0.041 0.000 1.140 19 L HN 0.747 nan 8.230 nan 0.000 0.463 20 S N 0.643 116.364 115.700 0.035 0.000 2.745 20 S HA 0.235 4.705 4.470 -0.000 0.000 0.292 20 S C 1.276 175.871 174.600 -0.008 0.000 1.127 20 S CA -0.081 58.131 58.200 0.019 0.000 1.007 20 S CB 1.486 64.699 63.200 0.021 0.000 1.165 20 S HN 0.701 nan 8.310 nan 0.000 0.544 21 S N 0.402 116.096 115.700 -0.009 0.000 2.407 21 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 21 S C 1.695 176.280 174.600 -0.026 0.000 1.036 21 S CA 2.118 60.306 58.200 -0.019 0.000 1.013 21 S CB -1.903 61.302 63.200 0.008 0.000 0.820 21 S HN 0.800 nan 8.310 nan 0.000 0.476 22 T N 2.257 116.804 114.554 -0.011 0.000 2.652 22 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 22 T C 1.717 176.399 174.700 -0.031 0.000 1.039 22 T CA 1.917 64.011 62.100 -0.010 0.000 1.153 22 T CB -0.536 68.329 68.868 -0.003 0.000 0.863 22 T HN 0.596 nan 8.240 nan 0.000 0.428 23 E N 0.674 120.850 120.200 -0.039 0.000 2.204 23 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 23 E C 2.129 178.667 176.600 -0.103 0.000 0.989 23 E CA 0.460 56.825 56.400 -0.057 0.000 0.824 23 E CB -0.265 29.410 29.700 -0.042 0.000 0.756 23 E HN 0.384 nan 8.360 nan 0.000 0.477 24 I N 0.731 121.216 120.570 -0.142 0.000 2.286 24 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 24 I C 2.030 177.899 176.117 -0.413 0.000 1.115 24 I CA 1.422 62.540 61.300 -0.303 0.000 1.392 24 I CB -0.921 36.877 38.000 -0.336 0.000 1.065 24 I HN 0.220 nan 8.210 nan 0.000 0.418 25 Q N 0.182 119.879 119.800 -0.173 0.000 2.172 25 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 25 Q C 2.471 178.486 176.000 0.025 0.000 0.964 25 Q CA 1.059 56.868 55.803 0.009 0.000 0.855 25 Q CB 0.071 28.858 28.738 0.083 0.000 0.918 25 Q HN 0.329 nan 8.270 nan 0.000 0.444 26 V N 0.856 120.748 119.914 -0.037 0.000 2.255 26 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 26 V C 2.266 178.314 176.094 -0.078 0.000 1.051 26 V CA 1.964 64.238 62.300 -0.044 0.000 1.018 26 V CB -1.063 30.723 31.823 -0.062 0.000 0.641 26 V HN 0.427 nan 8.190 nan 0.000 0.445 27 A N -0.503 122.238 122.820 -0.132 0.000 1.940 27 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 27 A C 2.066 179.649 177.584 -0.001 0.000 1.176 27 A CA 1.882 53.800 52.037 -0.197 0.000 0.631 27 A CB -0.704 18.235 19.000 -0.101 0.000 0.814 27 A HN 0.430 nan 8.150 nan 0.000 0.446 28 F N 0.400 120.396 119.950 0.077 0.000 2.069 28 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 28 F C 2.700 178.543 175.800 0.073 0.000 1.113 28 F CA 0.761 58.838 58.000 0.128 0.000 1.214 28 F CB -1.384 37.666 39.000 0.082 0.000 0.978 28 F HN 0.265 nan 8.300 nan 0.000 0.474 29 G N -0.571 108.366 108.800 0.228 0.000 2.529 29 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.219 29 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.219 29 G C 1.787 176.707 174.900 0.034 0.000 1.177 29 G CA 1.410 46.568 45.100 0.097 0.000 0.773 29 G HN 0.262 nan 8.290 nan 0.000 0.573 30 R N 0.028 120.487 120.500 -0.069 0.000 2.080 30 R HA -0.055 4.285 4.340 -0.000 0.000 0.236 30 R C 2.311 178.545 176.300 -0.110 0.000 1.137 30 R CA 1.701 57.696 56.100 -0.176 0.000 0.943 30 R CB -0.938 29.119 30.300 -0.406 0.000 0.846 30 R HN 0.339 nan 8.270 nan 0.000 0.431 31 F N 0.845 120.845 119.950 0.084 0.000 2.186 31 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 31 F C 2.538 178.378 175.800 0.067 0.000 1.090 31 F CA 1.212 59.260 58.000 0.081 0.000 1.307 31 F CB -0.599 38.468 39.000 0.112 0.000 1.019 31 F HN 0.063 nan 8.300 nan 0.000 0.489 32 R N 0.753 121.393 120.500 0.233 0.000 2.081 32 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 32 R C 2.107 178.459 176.300 0.088 0.000 1.131 32 R CA 1.670 57.847 56.100 0.129 0.000 0.960 32 R CB -0.590 29.765 30.300 0.092 0.000 0.856 32 R HN 0.267 nan 8.270 nan 0.000 0.436 33 Q N 0.130 119.973 119.800 0.072 0.000 2.230 33 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 33 Q C 1.786 177.823 176.000 0.062 0.000 0.963 33 Q CA 1.619 57.451 55.803 0.049 0.000 0.866 33 Q CB -0.227 28.528 28.738 0.029 0.000 0.931 33 Q HN 0.383 nan 8.270 nan 0.000 0.452 34 A N 0.497 123.369 122.820 0.086 0.000 1.917 34 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 34 A C 2.272 179.905 177.584 0.082 0.000 1.182 34 A CA 1.963 54.058 52.037 0.096 0.000 0.633 34 A CB -1.293 17.803 19.000 0.159 0.000 0.819 34 A HN 0.534 nan 8.150 nan 0.000 0.448 35 A N -0.008 122.860 122.820 0.080 0.000 1.849 35 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 35 A C 2.601 180.212 177.584 0.045 0.000 1.202 35 A CA 2.935 55.007 52.037 0.058 0.000 0.629 35 A CB -1.411 17.618 19.000 0.049 0.000 0.834 35 A HN 1.304 nan 8.150 nan 0.000 0.447 36 A N -0.842 122.002 122.820 0.039 0.000 1.892 36 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 36 A C 2.506 180.111 177.584 0.035 0.000 1.188 36 A CA 2.451 54.506 52.037 0.030 0.000 0.631 36 A CB -1.613 17.401 19.000 0.022 0.000 0.822 36 A HN 0.946 nan 8.150 nan 0.000 0.447 37 G N -0.402 108.427 108.800 0.048 0.000 2.446 37 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 37 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 37 G C 1.564 176.497 174.900 0.054 0.000 1.168 37 G CA 1.092 46.228 45.100 0.061 0.000 0.771 37 G HN 0.448 nan 8.290 nan 0.000 0.551 38 L N 0.421 121.676 121.223 0.053 0.000 2.093 38 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 38 L C 3.156 180.050 176.870 0.040 0.000 1.085 38 L CA 0.827 55.697 54.840 0.050 0.000 0.755 38 L CB -0.393 41.698 42.059 0.053 0.000 0.904 38 L HN 0.196 nan 8.230 nan 0.000 0.435 39 S N -0.078 115.642 115.700 0.034 0.000 2.351 39 S HA -0.252 4.218 4.470 -0.000 0.000 0.220 39 S C 2.225 176.837 174.600 0.020 0.000 1.035 39 S CA 1.485 59.701 58.200 0.026 0.000 1.031 39 S CB -0.316 62.898 63.200 0.022 0.000 0.928 39 S HN 0.498 nan 8.310 nan 0.000 0.433 40 A N 1.500 124.328 122.820 0.014 0.000 1.903 40 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 40 A C 2.357 179.946 177.584 0.008 0.000 1.191 40 A CA 2.302 54.337 52.037 -0.003 0.000 0.638 40 A CB -1.356 17.638 19.000 -0.010 0.000 0.823 40 A HN 0.622 nan 8.150 nan 0.000 0.451 41 A N -1.262 121.574 122.820 0.026 0.000 1.883 41 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 41 A C 2.333 179.935 177.584 0.030 0.000 1.186 41 A CA 2.496 54.552 52.037 0.032 0.000 0.624 41 A CB -1.413 17.615 19.000 0.047 0.000 0.822 41 A HN 0.484 nan 8.150 nan 0.000 0.444 42 T N 0.355 114.928 114.554 0.031 0.000 2.684 42 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 42 T C 2.242 176.958 174.700 0.027 0.000 1.036 42 T CA 1.786 63.904 62.100 0.030 0.000 1.148 42 T CB -0.559 68.326 68.868 0.028 0.000 0.863 42 T HN 0.627 nan 8.240 nan 0.000 0.436 43 A N 1.357 124.191 122.820 0.024 0.000 1.858 43 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 43 A C 2.358 179.961 177.584 0.032 0.000 1.190 43 A CA 1.321 53.374 52.037 0.026 0.000 0.617 43 A CB -0.979 18.034 19.000 0.022 0.000 0.827 43 A HN 0.465 nan 8.150 nan 0.000 0.443 44 L N -0.785 120.454 121.223 0.027 0.000 2.046 44 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 44 L C 2.798 179.691 176.870 0.038 0.000 1.077 44 L CA 1.786 56.649 54.840 0.038 0.000 0.747 44 L CB -0.953 41.123 42.059 0.029 0.000 0.896 44 L HN 0.366 nan 8.230 nan 0.000 0.432 45 T N -0.850 113.721 114.554 0.030 0.000 2.720 45 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 45 T C 2.114 176.833 174.700 0.031 0.000 1.037 45 T CA 1.756 63.873 62.100 0.028 0.000 1.144 45 T CB -0.183 68.702 68.868 0.028 0.000 0.864 45 T HN 0.545 nan 8.240 nan 0.000 0.444 46 S N 1.425 117.144 115.700 0.032 0.000 2.406 46 S HA 0.168 4.638 4.470 -0.000 0.000 0.228 46 S C 2.024 176.645 174.600 0.035 0.000 1.020 46 S CA 0.700 58.918 58.200 0.031 0.000 0.965 46 S CB -0.280 62.938 63.200 0.029 0.000 0.798 46 S HN 0.429 nan 8.310 nan 0.000 0.488 47 A N 0.698 123.544 122.820 0.043 0.000 2.327 47 A HA 0.764 5.084 4.320 -0.000 0.000 0.228 47 A C 2.033 179.652 177.584 0.057 0.000 1.275 47 A CA 0.637 52.705 52.037 0.052 0.000 0.875 47 A CB -0.985 18.052 19.000 0.061 0.000 0.925 47 A HN 0.746 nan 8.150 nan 0.000 0.493 48 A N 0.878 123.726 122.820 0.048 0.000 1.873 48 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 48 A C 1.748 179.359 177.584 0.045 0.000 1.193 48 A CA 2.083 54.147 52.037 0.046 0.000 0.629 48 A CB -0.461 18.559 19.000 0.034 0.000 0.826 48 A HN 0.473 nan 8.150 nan 0.000 0.447 49 D N -0.263 120.158 120.400 0.036 0.000 2.123 49 D HA 0.044 4.684 4.640 -0.000 0.000 0.200 49 D C 2.280 178.600 176.300 0.034 0.000 0.976 49 D CA 1.416 55.433 54.000 0.028 0.000 0.831 49 D CB -0.667 40.145 40.800 0.020 0.000 0.974 49 D HN 0.425 nan 8.370 nan 0.000 0.469 50 A N 1.148 123.995 122.820 0.045 0.000 1.892 50 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 50 A C 2.404 180.046 177.584 0.098 0.000 1.188 50 A CA 1.192 53.266 52.037 0.061 0.000 0.631 50 A CB -0.971 18.067 19.000 0.064 0.000 0.822 50 A HN 0.202 nan 8.150 nan 0.000 0.447 51 L N -0.713 120.580 121.223 0.116 0.000 2.046 51 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 51 L C 2.519 179.471 176.870 0.138 0.000 1.077 51 L CA 1.369 56.319 54.840 0.182 0.000 0.747 51 L CB -0.499 41.653 42.059 0.155 0.000 0.896 51 L HN 0.409 nan 8.230 nan 0.000 0.432 52 I N -0.911 119.695 120.570 0.061 0.000 2.163 52 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 52 I C 2.614 178.688 176.117 -0.070 0.000 1.081 52 I CA 1.354 62.657 61.300 0.004 0.000 1.353 52 I CB -0.331 37.671 38.000 0.005 0.000 1.054 52 I HN 0.195 nan 8.210 nan 0.000 0.407 53 S N 1.078 116.744 115.700 -0.057 0.000 2.356 53 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 53 S C 2.219 176.700 174.600 -0.197 0.000 1.032 53 S CA 1.257 59.399 58.200 -0.097 0.000 1.005 53 S CB -1.230 61.941 63.200 -0.049 0.000 0.867 53 S HN 0.605 nan 8.310 nan 0.000 0.449 54 G N 1.975 110.665 108.800 -0.184 0.000 2.529 54 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 54 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 54 G C 1.608 175.867 174.900 -1.067 0.000 1.177 54 G CA 1.336 46.164 45.100 -0.452 0.000 0.773 54 G HN 0.647 nan 8.290 nan 0.000 0.573 55 A N 1.116 123.463 122.820 -0.788 0.000 1.858 55 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 55 A C 2.896 180.152 177.584 -0.547 0.000 1.190 55 A CA 2.541 54.182 52.037 -0.660 0.000 0.617 55 A CB -1.031 17.878 19.000 -0.151 0.000 0.827 55 A HN 1.027 nan 8.150 nan 0.000 0.443 56 A N -1.117 121.418 122.820 -0.475 0.000 1.917 56 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 56 A C 2.157 179.137 177.584 -1.006 0.000 1.182 56 A CA 2.387 54.012 52.037 -0.687 0.000 0.633 56 A CB -0.575 18.150 19.000 -0.460 0.000 0.819 56 A HN 0.527 nan 8.150 nan 0.000 0.448 57 Q N -0.586 118.859 119.800 -0.592 0.000 2.119 57 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 57 Q C 2.100 177.897 176.000 -0.338 0.000 0.972 57 Q CA 1.812 57.400 55.803 -0.359 0.000 0.847 57 Q CB -0.608 28.005 28.738 -0.208 0.000 0.903 57 Q HN 0.592 nan 8.270 nan 0.000 0.433 58 A N -0.749 121.806 122.820 -0.441 0.000 1.877 58 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 58 A C 2.232 179.686 177.584 -0.217 0.000 1.186 58 A CA 1.650 53.510 52.037 -0.295 0.000 0.620 58 A CB -0.868 17.941 19.000 -0.318 0.000 0.822 58 A HN 0.247 nan 8.150 nan 0.000 0.443 59 V N -0.867 118.870 119.914 -0.295 0.000 2.237 59 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 59 V C 2.444 178.488 176.094 -0.083 0.000 1.046 59 V CA 2.116 64.325 62.300 -0.152 0.000 1.007 59 V CB -1.298 30.351 31.823 -0.290 0.000 0.638 59 V HN 0.645 nan 8.190 nan 0.000 0.445 60 Y N 1.224 121.427 120.300 -0.162 0.000 2.193 60 Y HA -0.215 4.335 4.550 -0.000 0.000 0.285 60 Y C 2.522 178.331 175.900 -0.151 0.000 1.166 60 Y CA 1.072 59.061 58.100 -0.185 0.000 1.181 60 Y CB -1.354 36.997 38.460 -0.182 0.000 0.976 60 Y HN 0.349 nan 8.280 nan 0.000 0.520 61 N N -0.707 117.989 118.700 -0.006 0.000 2.080 61 N HA -0.158 4.582 4.740 -0.000 0.000 0.189 61 N C 2.217 177.651 175.510 -0.126 0.000 1.036 61 N CA 1.500 54.515 53.050 -0.058 0.000 0.846 61 N CB -0.809 37.638 38.487 -0.068 0.000 1.015 61 N HN 0.262 nan 8.380 nan 0.000 0.423 62 S N -0.468 115.096 115.700 -0.228 0.000 2.382 62 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 62 S C 0.102 174.328 174.600 -0.624 0.000 1.027 62 S CA 0.886 58.784 58.200 -0.502 0.000 0.991 62 S CB -0.093 62.657 63.200 -0.750 0.000 0.823 62 S HN 0.225 nan 8.310 nan 0.000 0.469 63 F N 1.310 121.222 119.950 -0.063 0.000 2.523 63 F HA 0.431 4.958 4.527 -0.000 0.000 0.322 63 F C -1.942 173.669 175.800 -0.315 0.000 1.361 63 F CA -2.205 55.699 58.000 -0.160 0.000 1.151 63 F CB 1.410 40.198 39.000 -0.354 0.000 1.391 63 F HN 0.063 nan 8.300 nan 0.000 0.566 64 P HA -0.238 nan 4.420 nan 0.000 0.219 64 P C 1.698 178.946 177.300 -0.088 0.000 1.146 64 P CA 1.497 64.568 63.100 -0.048 0.000 0.808 64 P CB -0.250 31.450 31.700 0.001 0.000 0.779 65 Y N 0.908 121.205 120.300 -0.005 0.000 2.228 65 Y HA -0.230 4.320 4.550 -0.000 0.000 0.285 65 Y C 2.072 177.850 175.900 -0.202 0.000 1.178 65 Y CA 1.810 59.858 58.100 -0.086 0.000 1.202 65 Y CB -2.674 35.760 38.460 -0.042 0.000 0.974 65 Y HN -0.009 nan 8.280 nan 0.000 0.527 66 T N -2.447 111.677 114.554 -0.717 0.000 2.977 66 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 66 T C 1.416 175.889 174.700 -0.379 0.000 1.105 66 T CA 1.408 63.164 62.100 -0.573 0.000 1.116 66 T CB -0.994 67.389 68.868 -0.808 0.000 0.878 66 T HN 0.677 nan 8.240 nan 0.000 0.509 67 T N -1.842 112.504 114.554 -0.347 0.000 3.069 67 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 67 T C 1.787 176.350 174.700 -0.228 0.000 1.053 67 T CA 0.158 62.051 62.100 -0.345 0.000 0.964 67 T CB -0.723 67.895 68.868 -0.417 0.000 1.005 67 T HN 0.729 nan 8.240 nan 0.000 0.532 68 C N -0.704 118.481 119.300 -0.192 0.000 3.294 68 C HA 0.557 5.017 4.460 -0.000 0.000 0.441 68 C C 1.023 175.923 174.990 -0.149 0.000 1.364 68 C CA -0.955 57.979 59.018 -0.140 0.000 2.059 68 C CB -1.001 26.683 27.740 -0.095 0.000 2.925 68 C HN 0.401 nan 8.230 nan 0.000 0.633 69 M N 3.029 122.474 119.600 -0.258 0.000 2.248 69 M HA 0.137 4.617 4.480 -0.000 0.000 0.345 69 M C 0.129 176.360 176.300 -0.114 0.000 1.243 69 M CA 0.897 56.020 55.300 -0.294 0.000 1.090 69 M CB 0.524 32.705 32.600 -0.700 0.000 1.683 69 M HN 0.399 nan 8.290 nan 0.000 0.450 70 Q N 1.823 121.615 119.800 -0.012 0.000 2.454 70 Q HA 0.524 4.864 4.340 -0.000 0.000 0.247 70 Q C 0.366 176.483 176.000 0.195 0.000 1.028 70 Q CA 0.414 56.259 55.803 0.070 0.000 0.910 70 Q CB 0.796 29.563 28.738 0.049 0.000 1.276 70 Q HN 0.956 nan 8.270 nan 0.000 0.489 71 G N 1.264 110.169 108.800 0.175 0.000 2.629 71 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 71 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 71 G C -2.420 172.602 174.900 0.203 0.000 1.232 71 G CA -0.594 44.624 45.100 0.196 0.000 0.803 71 G HN 0.430 nan 8.290 nan 0.000 0.638 72 P HA 0.054 nan 4.420 nan 0.000 0.231 72 P C 1.462 178.812 177.300 0.083 0.000 1.168 72 P CA 1.073 64.237 63.100 0.106 0.000 0.779 72 P CB 0.024 31.792 31.700 0.112 0.000 0.844 73 N N -1.255 117.448 118.700 0.004 0.000 2.515 73 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 73 N C 0.052 175.484 175.510 -0.130 0.000 1.109 73 N CA 0.568 53.570 53.050 -0.079 0.000 0.903 73 N CB -0.676 37.697 38.487 -0.190 0.000 0.969 73 N HN 0.182 nan 8.380 nan 0.000 0.450 74 Y N -0.218 120.141 120.300 0.099 0.000 2.631 74 Y HA 0.646 5.196 4.550 -0.000 0.000 0.328 74 Y C 0.585 176.424 175.900 -0.101 0.000 1.118 74 Y CA -1.417 56.659 58.100 -0.039 0.000 1.206 74 Y CB 1.202 39.652 38.460 -0.017 0.000 1.337 74 Y HN -0.000 nan 8.280 nan 0.000 0.515 75 A N -0.003 122.805 122.820 -0.019 0.000 2.965 75 A HA 0.590 4.910 4.320 -0.000 0.000 0.304 75 A C 1.106 178.567 177.584 -0.205 0.000 1.214 75 A CA 0.315 52.269 52.037 -0.137 0.000 0.977 75 A CB -1.037 17.832 19.000 -0.219 0.000 1.127 75 A HN 0.779 nan 8.150 nan 0.000 0.572 76 A N 0.189 122.941 122.820 -0.112 0.000 2.021 76 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 76 A C 0.927 178.451 177.584 -0.100 0.000 1.163 76 A CA 1.091 53.052 52.037 -0.127 0.000 0.676 76 A CB -0.182 18.765 19.000 -0.087 0.000 0.818 76 A HN 0.624 nan 8.150 nan 0.000 0.453 77 D N -2.470 117.892 120.400 -0.064 0.000 2.440 77 D HA 0.347 4.987 4.640 -0.000 0.000 0.258 77 D C 0.712 176.975 176.300 -0.062 0.000 1.092 77 D CA -0.583 53.385 54.000 -0.052 0.000 1.016 77 D CB 0.347 41.134 40.800 -0.022 0.000 1.141 77 D HN -0.061 nan 8.370 nan 0.000 0.552 78 Q N -0.205 119.566 119.800 -0.048 0.000 2.124 78 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 78 Q C 2.029 178.011 176.000 -0.029 0.000 0.977 78 Q CA 1.714 57.491 55.803 -0.042 0.000 0.850 78 Q CB -0.168 28.552 28.738 -0.031 0.000 0.901 78 Q HN 0.555 nan 8.270 nan 0.000 0.429 79 R N -0.892 119.596 120.500 -0.019 0.000 2.112 79 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 79 R C 2.017 178.310 176.300 -0.010 0.000 1.137 79 R CA 1.899 57.993 56.100 -0.009 0.000 0.944 79 R CB -0.867 29.434 30.300 0.002 0.000 0.857 79 R HN 0.457 nan 8.270 nan 0.000 0.435 80 G N 0.352 109.145 108.800 -0.012 0.000 2.394 80 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.214 80 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.214 80 G C 1.417 176.309 174.900 -0.015 0.000 1.176 80 G CA 0.643 45.739 45.100 -0.008 0.000 0.786 80 G HN 0.243 nan 8.290 nan 0.000 0.533 81 K N 0.469 120.843 120.400 -0.043 0.000 2.144 81 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 81 K C 2.009 178.621 176.600 0.021 0.000 1.047 81 K CA 1.823 58.098 56.287 -0.019 0.000 0.927 81 K CB -0.087 32.368 32.500 -0.074 0.000 0.716 81 K HN 0.202 nan 8.250 nan 0.000 0.454 82 D N -0.373 120.022 120.400 -0.007 0.000 2.120 82 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 82 D C 1.715 177.996 176.300 -0.032 0.000 0.972 82 D CA 0.785 54.775 54.000 -0.018 0.000 0.837 82 D CB 0.007 40.794 40.800 -0.022 0.000 0.989 82 D HN 0.064 nan 8.370 nan 0.000 0.469 83 K N 0.695 121.080 120.400 -0.026 0.000 2.034 83 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 83 K C 2.336 178.925 176.600 -0.018 0.000 1.051 83 K CA 0.693 56.961 56.287 -0.031 0.000 0.931 83 K CB -1.124 31.370 32.500 -0.010 0.000 0.715 83 K HN 0.220 nan 8.250 nan 0.000 0.446 84 C N 0.912 120.218 119.300 0.010 0.000 2.413 84 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 84 C C 2.927 177.904 174.990 -0.022 0.000 1.236 84 C CA 1.302 60.326 59.018 0.010 0.000 1.735 84 C CB -1.015 26.744 27.740 0.033 0.000 2.031 84 C HN 0.566 nan 8.230 nan 0.000 0.474 85 A N 0.057 122.859 122.820 -0.030 0.000 1.930 85 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 85 A C 2.362 179.885 177.584 -0.101 0.000 1.175 85 A CA 1.646 53.649 52.037 -0.057 0.000 0.627 85 A CB -0.809 18.167 19.000 -0.040 0.000 0.815 85 A HN 0.728 nan 8.150 nan 0.000 0.443 86 R N -0.201 120.204 120.500 -0.159 0.000 2.103 86 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 86 R C 1.279 177.236 176.300 -0.571 0.000 1.142 86 R CA 2.183 58.065 56.100 -0.363 0.000 0.960 86 R CB -0.413 29.677 30.300 -0.350 0.000 0.858 86 R HN 0.469 nan 8.270 nan 0.000 0.439 87 D N 0.236 120.492 120.400 -0.240 0.000 2.117 87 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 87 D C 1.948 178.409 176.300 0.268 0.000 0.982 87 D CA 1.140 55.162 54.000 0.037 0.000 0.828 87 D CB -0.176 40.839 40.800 0.358 0.000 0.967 87 D HN 0.321 nan 8.370 nan 0.000 0.464 88 I N 0.920 121.597 120.570 0.179 0.000 2.286 88 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 88 I C 2.465 178.687 176.117 0.175 0.000 1.115 88 I CA 1.261 62.673 61.300 0.187 0.000 1.392 88 I CB -0.515 37.508 38.000 0.039 0.000 1.065 88 I HN 0.028 nan 8.210 nan 0.000 0.418 89 G N 0.357 109.191 108.800 0.056 0.000 2.446 89 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 89 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 89 G C 1.447 176.454 174.900 0.177 0.000 1.168 89 G CA 0.600 45.733 45.100 0.054 0.000 0.771 89 G HN 0.191 nan 8.290 nan 0.000 0.551 90 Y N 0.262 120.603 120.300 0.068 0.000 2.053 90 Y HA -0.145 4.405 4.550 -0.000 0.000 0.277 90 Y C 2.698 178.590 175.900 -0.012 0.000 1.159 90 Y CA 0.594 58.692 58.100 -0.003 0.000 1.125 90 Y CB -1.470 36.974 38.460 -0.026 0.000 0.969 90 Y HN 0.268 nan 8.280 nan 0.000 0.492 91 Y N -0.702 119.722 120.300 0.206 0.000 2.040 91 Y HA -0.304 4.246 4.550 -0.000 0.000 0.275 91 Y C 2.581 178.529 175.900 0.081 0.000 1.171 91 Y CA 1.767 59.947 58.100 0.132 0.000 1.123 91 Y CB -1.123 37.426 38.460 0.149 0.000 0.963 91 Y HN 0.105 nan 8.280 nan 0.000 0.493 92 L N 0.387 121.750 121.223 0.233 0.000 2.012 92 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 92 L C 2.524 179.398 176.870 0.005 0.000 1.073 92 L CA 1.878 56.792 54.840 0.124 0.000 0.748 92 L CB -0.729 41.395 42.059 0.109 0.000 0.891 92 L HN 0.128 nan 8.230 nan 0.000 0.431 93 R N -1.366 119.103 120.500 -0.051 0.000 2.103 93 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 93 R C 2.147 178.147 176.300 -0.501 0.000 1.142 93 R CA 1.947 57.876 56.100 -0.284 0.000 0.960 93 R CB -0.154 29.979 30.300 -0.279 0.000 0.858 93 R HN 0.319 nan 8.270 nan 0.000 0.439 94 M N -0.132 119.310 119.600 -0.264 0.000 2.159 94 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 94 M C 2.217 178.459 176.300 -0.097 0.000 1.063 94 M CA 1.161 56.377 55.300 -0.141 0.000 1.110 94 M CB -0.494 32.082 32.600 -0.040 0.000 1.374 94 M HN 0.089 nan 8.290 nan 0.000 0.411 95 V N 0.483 120.363 119.914 -0.056 0.000 2.427 95 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 95 V C 2.682 178.730 176.094 -0.076 0.000 1.051 95 V CA 2.130 64.409 62.300 -0.034 0.000 1.048 95 V CB -1.484 30.394 31.823 0.092 0.000 0.666 95 V HN 0.608 nan 8.190 nan 0.000 0.456 96 T N -2.078 112.431 114.554 -0.076 0.000 2.777 96 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 96 T C 1.902 176.626 174.700 0.040 0.000 1.040 96 T CA 1.539 63.620 62.100 -0.032 0.000 1.141 96 T CB -0.539 68.303 68.868 -0.045 0.000 0.868 96 T HN 0.363 nan 8.240 nan 0.000 0.444 97 Y N 1.341 121.603 120.300 -0.065 0.000 2.165 97 Y HA -0.021 4.529 4.550 -0.000 0.000 0.286 97 Y C 3.260 179.059 175.900 -0.169 0.000 1.155 97 Y CA -0.442 57.615 58.100 -0.072 0.000 1.164 97 Y CB -1.455 36.994 38.460 -0.019 0.000 0.978 97 Y HN 0.364 nan 8.280 nan 0.000 0.513 98 C N -0.243 118.952 119.300 -0.175 0.000 2.432 98 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 98 C C 2.924 177.658 174.990 -0.427 0.000 1.249 98 C CA 0.653 59.333 59.018 -0.563 0.000 1.725 98 C CB -1.490 25.421 27.740 -1.382 0.000 2.028 98 C HN 0.485 nan 8.230 nan 0.000 0.477 99 L N 0.391 121.466 121.223 -0.247 0.000 2.043 99 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 99 L C 2.399 179.292 176.870 0.040 0.000 1.075 99 L CA 1.660 56.524 54.840 0.040 0.000 0.752 99 L CB -0.536 41.571 42.059 0.079 0.000 0.891 99 L HN 0.391 nan 8.230 nan 0.000 0.432 100 I N -0.438 120.147 120.570 0.025 0.000 2.202 100 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 100 I C 2.671 178.794 176.117 0.009 0.000 1.091 100 I CA 1.148 62.470 61.300 0.036 0.000 1.368 100 I CB -0.401 37.634 38.000 0.059 0.000 1.058 100 I HN 0.168 nan 8.210 nan 0.000 0.410 101 A N 0.220 123.025 122.820 -0.025 0.000 2.066 101 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 101 A C 1.990 179.550 177.584 -0.040 0.000 1.157 101 A CA 1.079 53.087 52.037 -0.048 0.000 0.670 101 A CB -0.769 18.181 19.000 -0.083 0.000 0.804 101 A HN 0.604 nan 8.150 nan 0.000 0.453 102 G N -2.766 106.032 108.800 -0.004 0.000 2.148 102 G HA2 0.151 4.111 3.960 -0.000 0.000 0.254 102 G HA3 0.151 4.111 3.960 -0.000 0.000 0.254 102 G C 0.646 175.587 174.900 0.068 0.000 0.981 102 G CA 0.532 45.659 45.100 0.044 0.000 0.670 102 G HN 1.821 nan 8.290 nan 0.000 0.528 103 G N -2.408 106.408 108.800 0.026 0.000 2.600 103 G HA2 0.689 4.649 3.960 -0.000 0.000 0.293 103 G HA3 0.689 4.649 3.960 -0.000 0.000 0.293 103 G C 0.728 175.574 174.900 -0.089 0.000 1.408 103 G CA 0.866 45.989 45.100 0.038 0.000 0.782 103 G HN 1.177 nan 8.290 nan 0.000 0.482 104 T N -2.001 112.497 114.554 -0.093 0.000 3.051 104 T HA 0.096 4.446 4.350 -0.000 0.000 0.269 104 T C 2.408 176.999 174.700 -0.182 0.000 1.127 104 T CA 1.766 63.723 62.100 -0.238 0.000 1.107 104 T CB -0.399 68.150 68.868 -0.532 0.000 0.898 104 T HN 1.216 nan 8.240 nan 0.000 0.517 105 G N 3.125 111.830 108.800 -0.159 0.000 2.766 105 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.222 105 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.222 105 G C -0.501 174.254 174.900 -0.242 0.000 1.225 105 G CA 1.268 46.266 45.100 -0.170 0.000 0.784 105 G HN 0.483 nan 8.290 nan 0.000 0.631 106 P HA -0.093 nan 4.420 nan 0.000 0.215 106 P C 2.072 179.217 177.300 -0.257 0.000 1.153 106 P CA 1.356 64.244 63.100 -0.353 0.000 0.853 106 P CB -0.144 31.514 31.700 -0.070 0.000 0.788 107 M N -0.805 118.733 119.600 -0.103 0.000 2.229 107 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 107 M C 1.135 177.420 176.300 -0.024 0.000 1.063 107 M CA 1.802 57.087 55.300 -0.024 0.000 1.114 107 M CB -0.419 32.200 32.600 0.031 0.000 1.387 107 M HN -0.165 nan 8.290 nan 0.000 0.420 108 D N 0.236 120.617 120.400 -0.032 0.000 2.117 108 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 108 D C 1.736 177.981 176.300 -0.092 0.000 0.987 108 D CA 1.404 55.401 54.000 -0.005 0.000 0.829 108 D CB -0.123 40.675 40.800 -0.003 0.000 0.961 108 D HN 0.559 nan 8.370 nan 0.000 0.460 109 E N -1.214 118.845 120.200 -0.235 0.000 2.166 109 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 109 E C 1.549 178.048 176.600 -0.168 0.000 0.967 109 E CA 0.247 56.479 56.400 -0.280 0.000 0.840 109 E CB 0.216 29.625 29.700 -0.483 0.000 0.795 109 E HN 0.203 nan 8.360 nan 0.000 0.470 110 Y N -0.247 120.021 120.300 -0.054 0.000 2.397 110 Y HA 0.090 4.640 4.550 -0.000 0.000 0.292 110 Y C 1.905 177.734 175.900 -0.118 0.000 1.115 110 Y CA 0.446 58.496 58.100 -0.082 0.000 1.208 110 Y CB -0.097 38.321 38.460 -0.070 0.000 1.046 110 Y HN 0.092 nan 8.280 nan 0.000 0.552 111 L N -1.948 119.279 121.223 0.006 0.000 2.586 111 L HA 0.203 4.543 4.340 -0.000 0.000 0.204 111 L C 1.741 178.558 176.870 -0.089 0.000 1.053 111 L CA 0.507 55.285 54.840 -0.103 0.000 0.856 111 L CB -0.113 41.806 42.059 -0.233 0.000 1.192 111 L HN -0.052 nan 8.230 nan 0.000 0.484 112 I N 1.154 121.694 120.570 -0.050 0.000 2.233 112 I HA -0.047 4.123 4.170 -0.000 0.000 0.243 112 I C 1.340 177.441 176.117 -0.026 0.000 1.093 112 I CA 0.687 61.968 61.300 -0.031 0.000 1.380 112 I CB -0.190 37.813 38.000 0.004 0.000 1.067 112 I HN 0.226 nan 8.210 nan 0.000 0.413 113 A N 0.803 123.611 122.820 -0.020 0.000 2.515 113 A HA 0.384 4.704 4.320 -0.000 0.000 0.263 113 A C 1.244 178.822 177.584 -0.011 0.000 1.096 113 A CA 0.721 52.749 52.037 -0.015 0.000 0.769 113 A CB -0.851 18.140 19.000 -0.016 0.000 1.040 113 A HN 0.773 nan 8.150 nan 0.000 0.505 114 G N 2.065 110.861 108.800 -0.008 0.000 2.213 114 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 114 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 114 G C 0.901 175.803 174.900 0.003 0.000 0.992 114 G CA 0.500 45.601 45.100 0.002 0.000 0.632 114 G HN 0.969 nan 8.290 nan 0.000 0.511 115 I N 1.938 122.501 120.570 -0.012 0.000 2.208 115 I HA -0.024 4.146 4.170 -0.000 0.000 0.245 115 I C 2.224 178.338 176.117 -0.005 0.000 1.097 115 I CA 2.547 63.837 61.300 -0.017 0.000 1.363 115 I CB -0.175 37.802 38.000 -0.037 0.000 1.051 115 I HN 0.236 nan 8.210 nan 0.000 0.413 116 D N 0.230 120.624 120.400 -0.010 0.000 2.123 116 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 116 D C 2.151 178.452 176.300 0.002 0.000 0.992 116 D CA 1.362 55.355 54.000 -0.010 0.000 0.833 116 D CB -0.149 40.642 40.800 -0.015 0.000 0.954 116 D HN 0.474 nan 8.370 nan 0.000 0.455 117 E N -0.082 120.124 120.200 0.011 0.000 2.106 117 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 117 E C 2.282 178.918 176.600 0.059 0.000 0.984 117 E CA 0.286 56.699 56.400 0.021 0.000 0.806 117 E CB 0.108 29.820 29.700 0.020 0.000 0.750 117 E HN 0.024 nan 8.360 nan 0.000 0.458 118 V N 1.857 121.828 119.914 0.095 0.000 2.261 118 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 118 V C 1.737 177.962 176.094 0.217 0.000 1.047 118 V CA 1.831 64.253 62.300 0.203 0.000 1.015 118 V CB -0.495 31.415 31.823 0.145 0.000 0.642 118 V HN 0.309 nan 8.190 nan 0.000 0.446 119 N N -0.250 118.511 118.700 0.101 0.000 2.223 119 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 119 N C 1.942 177.474 175.510 0.035 0.000 1.016 119 N CA 1.141 54.232 53.050 0.068 0.000 0.863 119 N CB -0.388 38.098 38.487 -0.002 0.000 0.983 119 N HN 0.406 nan 8.380 nan 0.000 0.429 120 R N 0.430 120.938 120.500 0.014 0.000 2.057 120 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 120 R C 1.746 178.025 176.300 -0.035 0.000 1.136 120 R CA 1.372 57.460 56.100 -0.020 0.000 0.952 120 R CB -0.388 29.897 30.300 -0.025 0.000 0.848 120 R HN 0.143 nan 8.270 nan 0.000 0.430 121 T N 0.473 115.001 114.554 -0.044 0.000 2.665 121 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 121 T C 1.235 175.760 174.700 -0.292 0.000 1.035 121 T CA 1.601 63.587 62.100 -0.190 0.000 1.151 121 T CB -0.226 68.478 68.868 -0.273 0.000 0.862 121 T HN 0.173 nan 8.240 nan 0.000 0.438 122 F N 0.746 120.691 119.950 -0.008 0.000 2.727 122 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 122 F C 0.913 176.699 175.800 -0.025 0.000 1.097 122 F CA -0.253 57.746 58.000 -0.002 0.000 1.330 122 F CB -0.212 38.803 39.000 0.026 0.000 1.084 122 F HN 0.099 nan 8.300 nan 0.000 0.578 123 E N 1.144 121.382 120.200 0.064 0.000 2.271 123 E HA -0.208 4.142 4.350 -0.000 0.000 0.223 123 E C -0.798 175.762 176.600 -0.065 0.000 1.223 123 E CA -0.028 56.358 56.400 -0.024 0.000 0.704 123 E CB -1.513 28.164 29.700 -0.037 0.000 1.194 123 E HN 0.338 nan 8.360 nan 0.000 0.375 124 L N 0.195 121.387 121.223 -0.051 0.000 2.334 124 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 124 L C 0.643 177.209 176.870 -0.507 0.000 1.036 124 L CA -0.639 54.098 54.840 -0.172 0.000 0.807 124 L CB 1.781 43.950 42.059 0.183 0.000 1.231 124 L HN 0.020 nan 8.230 nan 0.000 0.438 125 S N 1.809 116.713 115.700 -1.328 0.000 2.457 125 S HA 0.385 4.855 4.470 -0.000 0.000 0.289 125 S C -1.839 172.379 174.600 -0.635 0.000 1.163 125 S CA -1.433 56.096 58.200 -1.119 0.000 1.078 125 S CB 1.376 63.599 63.200 -1.628 0.000 0.987 125 S HN 0.356 nan 8.310 nan 0.000 0.482 126 P HA -0.025 nan 4.420 nan 0.000 0.220 126 P C 1.354 178.636 177.300 -0.029 0.000 1.148 126 P CA 0.822 63.901 63.100 -0.034 0.000 0.803 126 P CB 0.086 31.758 31.700 -0.047 0.000 0.782 127 S N -1.583 114.017 115.700 -0.167 0.000 2.400 127 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 127 S C 1.444 176.059 174.600 0.025 0.000 1.025 127 S CA 0.981 59.154 58.200 -0.045 0.000 0.993 127 S CB -0.844 62.323 63.200 -0.056 0.000 0.808 127 S HN 0.242 nan 8.310 nan 0.000 0.478 128 W N 0.662 121.768 121.300 -0.322 0.000 2.379 128 W HA 0.050 4.710 4.660 -0.000 0.000 0.307 128 W C 1.991 178.357 176.519 -0.255 0.000 1.200 128 W CA 0.073 57.166 57.345 -0.420 0.000 1.297 128 W CB -1.652 27.449 29.460 -0.598 0.000 1.140 128 W HN 0.386 nan 8.180 nan 0.000 0.507 129 Y N 0.168 120.516 120.300 0.080 0.000 2.242 129 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 129 Y C 2.517 178.358 175.900 -0.099 0.000 1.137 129 Y CA 1.274 59.310 58.100 -0.106 0.000 1.181 129 Y CB -1.194 37.118 38.460 -0.247 0.000 0.989 129 Y HN -0.186 nan 8.280 nan 0.000 0.527 130 I N -0.028 120.620 120.570 0.130 0.000 2.194 130 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 130 I C 2.445 178.635 176.117 0.122 0.000 1.093 130 I CA 1.887 63.251 61.300 0.107 0.000 1.355 130 I CB -0.248 37.822 38.000 0.116 0.000 1.046 130 I HN 0.206 nan 8.210 nan 0.000 0.413 131 E N 1.247 121.555 120.200 0.180 0.000 2.106 131 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 131 E C 2.092 178.757 176.600 0.109 0.000 0.984 131 E CA 1.479 57.982 56.400 0.172 0.000 0.806 131 E CB -0.148 29.718 29.700 0.277 0.000 0.750 131 E HN 0.410 nan 8.360 nan 0.000 0.458 132 A N 0.551 123.402 122.820 0.052 0.000 1.908 132 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 132 A C 2.275 179.917 177.584 0.097 0.000 1.181 132 A CA 1.671 53.720 52.037 0.020 0.000 0.627 132 A CB -0.800 18.163 19.000 -0.060 0.000 0.818 132 A HN 0.346 nan 8.150 nan 0.000 0.445 133 L N -0.989 120.273 121.223 0.066 0.000 2.056 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 133 L C 2.549 179.486 176.870 0.111 0.000 1.078 133 L CA 1.597 56.492 54.840 0.093 0.000 0.749 133 L CB -0.463 41.642 42.059 0.075 0.000 0.901 133 L HN 0.303 nan 8.230 nan 0.000 0.433 134 K N -0.683 119.778 120.400 0.102 0.000 2.103 134 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 134 K C 2.150 178.787 176.600 0.062 0.000 1.048 134 K CA 1.771 58.106 56.287 0.080 0.000 0.930 134 K CB -0.264 32.285 32.500 0.080 0.000 0.716 134 K HN 0.222 nan 8.250 nan 0.000 0.444 135 Y N 1.430 121.728 120.300 -0.004 0.000 2.163 135 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 135 Y C 1.841 177.730 175.900 -0.019 0.000 1.136 135 Y CA 1.366 59.452 58.100 -0.023 0.000 1.147 135 Y CB -0.098 38.341 38.460 -0.036 0.000 0.987 135 Y HN -0.074 nan 8.280 nan 0.000 0.509 136 I N 0.299 120.938 120.570 0.114 0.000 2.208 136 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 136 I C 2.331 178.427 176.117 -0.034 0.000 1.097 136 I CA 1.655 62.998 61.300 0.071 0.000 1.363 136 I CB -0.510 37.599 38.000 0.182 0.000 1.051 136 I HN 0.214 nan 8.210 nan 0.000 0.413 137 K N 1.039 121.431 120.400 -0.013 0.000 2.020 137 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 137 K C 2.292 178.649 176.600 -0.405 0.000 1.050 137 K CA 1.848 58.079 56.287 -0.092 0.000 0.929 137 K CB -0.354 32.143 32.500 -0.004 0.000 0.714 137 K HN 0.338 nan 8.250 nan 0.000 0.443 138 A N 1.420 124.043 122.820 -0.328 0.000 1.972 138 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 138 A C 1.487 178.803 177.584 -0.446 0.000 1.169 138 A CA 1.537 53.365 52.037 -0.348 0.000 0.635 138 A CB -0.193 18.630 19.000 -0.295 0.000 0.810 138 A HN 0.302 nan 8.150 nan 0.000 0.446 139 N N -1.108 117.262 118.700 -0.550 0.000 2.187 139 N HA 0.030 4.770 4.740 -0.000 0.000 0.212 139 N C 0.784 176.141 175.510 -0.255 0.000 1.152 139 N CA 0.664 53.444 53.050 -0.449 0.000 0.872 139 N CB 0.101 38.178 38.487 -0.684 0.000 1.025 139 N HN 0.847 nan 8.380 nan 0.000 0.514 140 H N -0.537 118.476 119.070 -0.095 0.000 2.502 140 H HA 0.213 4.769 4.556 -0.000 0.000 0.283 140 H C 1.434 176.748 175.328 -0.023 0.000 1.015 140 H CA 0.735 56.763 56.048 -0.033 0.000 1.298 140 H CB -0.509 29.252 29.762 -0.002 0.000 1.411 140 H HN 0.064 nan 8.280 nan 0.000 0.556 141 G N 0.602 109.436 108.800 0.056 0.000 2.249 141 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.273 141 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.273 141 G C -0.142 174.870 174.900 0.185 0.000 1.036 141 G CA 0.535 45.692 45.100 0.096 0.000 0.824 141 G HN 0.457 nan 8.290 nan 0.000 0.504 142 L N -0.483 120.962 121.223 0.370 0.000 2.399 142 L HA 0.780 5.120 4.340 -0.000 0.000 0.265 142 L C 0.766 177.709 176.870 0.122 0.000 1.089 142 L CA -0.370 54.560 54.840 0.150 0.000 0.802 142 L CB 1.555 43.590 42.059 -0.041 0.000 1.180 142 L HN 0.316 nan 8.230 nan 0.000 0.454 143 A N 0.700 123.555 122.820 0.058 0.000 2.354 143 A HA 0.842 5.162 4.320 -0.000 0.000 0.321 143 A C 0.310 177.910 177.584 0.027 0.000 1.125 143 A CA 0.093 52.156 52.037 0.043 0.000 0.799 143 A CB 1.175 20.193 19.000 0.031 0.000 1.293 143 A HN 0.965 nan 8.150 nan 0.000 0.452 144 G N 0.932 109.745 108.800 0.023 0.000 2.582 144 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.288 144 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.288 144 G C 0.411 175.315 174.900 0.007 0.000 1.247 144 G CA 0.873 45.981 45.100 0.013 0.000 0.972 144 G HN 0.742 nan 8.290 nan 0.000 0.557 145 D N 0.523 120.924 120.400 0.003 0.000 2.144 145 D HA 0.085 4.725 4.640 -0.000 0.000 0.199 145 D C 2.806 179.100 176.300 -0.010 0.000 0.984 145 D CA 2.289 56.287 54.000 -0.003 0.000 0.834 145 D CB -0.821 39.980 40.800 0.001 0.000 0.955 145 D HN 0.847 nan 8.370 nan 0.000 0.465 146 A N 1.061 123.876 122.820 -0.008 0.000 1.917 146 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 146 A C 2.315 179.862 177.584 -0.063 0.000 1.182 146 A CA 2.587 54.610 52.037 -0.024 0.000 0.633 146 A CB -0.829 18.159 19.000 -0.021 0.000 0.819 146 A HN 0.261 nan 8.150 nan 0.000 0.448 147 A N -0.295 122.499 122.820 -0.043 0.000 1.855 147 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 147 A C 2.565 180.139 177.584 -0.016 0.000 1.191 147 A CA 2.231 54.248 52.037 -0.033 0.000 0.613 147 A CB -1.232 17.821 19.000 0.089 0.000 0.829 147 A HN 1.201 nan 8.150 nan 0.000 0.442 148 A N -0.647 122.167 122.820 -0.010 0.000 1.948 148 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 148 A C 2.056 179.599 177.584 -0.069 0.000 1.177 148 A CA 2.007 54.031 52.037 -0.023 0.000 0.636 148 A CB -0.497 18.490 19.000 -0.023 0.000 0.815 148 A HN 0.686 nan 8.150 nan 0.000 0.449 149 E N -0.764 119.387 120.200 -0.083 0.000 2.122 149 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 149 E C 2.186 178.683 176.600 -0.172 0.000 0.977 149 E CA 0.640 56.946 56.400 -0.157 0.000 0.820 149 E CB -0.140 29.516 29.700 -0.073 0.000 0.770 149 E HN 0.545 nan 8.360 nan 0.000 0.462 150 A N 1.410 124.202 122.820 -0.047 0.000 1.898 150 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 150 A C 1.898 179.511 177.584 0.049 0.000 1.181 150 A CA 1.417 53.480 52.037 0.042 0.000 0.620 150 A CB -0.555 18.371 19.000 -0.124 0.000 0.819 150 A HN 0.208 nan 8.150 nan 0.000 0.442 151 N N 0.582 119.293 118.700 0.019 0.000 2.104 151 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 151 N C 2.109 177.633 175.510 0.024 0.000 1.024 151 N CA 1.849 54.945 53.050 0.076 0.000 0.853 151 N CB -0.592 37.948 38.487 0.089 0.000 1.008 151 N HN 0.618 nan 8.380 nan 0.000 0.424 152 S N 0.094 115.737 115.700 -0.096 0.000 2.380 152 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 152 S C 1.880 176.420 174.600 -0.099 0.000 1.043 152 S CA 1.142 59.241 58.200 -0.168 0.000 1.038 152 S CB -0.601 62.397 63.200 -0.336 0.000 0.872 152 S HN 0.349 nan 8.310 nan 0.000 0.456 153 Y N 0.835 121.179 120.300 0.073 0.000 2.243 153 Y HA 0.244 4.794 4.550 -0.000 0.000 0.293 153 Y C 2.413 178.425 175.900 0.186 0.000 1.124 153 Y CA 0.087 58.250 58.100 0.106 0.000 1.159 153 Y CB -0.791 37.701 38.460 0.053 0.000 1.008 153 Y HN 0.218 nan 8.280 nan 0.000 0.527 154 L N 0.324 121.724 121.223 0.295 0.000 2.046 154 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 154 L C 1.821 178.817 176.870 0.211 0.000 1.077 154 L CA 1.728 56.715 54.840 0.244 0.000 0.747 154 L CB -1.167 41.013 42.059 0.202 0.000 0.896 154 L HN 0.219 nan 8.230 nan 0.000 0.432 155 D N -2.008 118.497 120.400 0.176 0.000 2.144 155 D HA -0.233 4.407 4.640 -0.000 0.000 0.200 155 D C 2.090 178.497 176.300 0.179 0.000 0.978 155 D CA 0.909 54.995 54.000 0.144 0.000 0.833 155 D CB -0.127 40.733 40.800 0.100 0.000 0.961 155 D HN 0.323 nan 8.370 nan 0.000 0.470 156 Y N 2.056 122.413 120.300 0.095 0.000 2.081 156 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 156 Y C 2.332 178.305 175.900 0.122 0.000 1.163 156 Y CA 2.077 60.240 58.100 0.105 0.000 1.135 156 Y CB -0.450 38.094 38.460 0.140 0.000 0.970 156 Y HN -0.040 nan 8.280 nan 0.000 0.498 157 A N 0.447 123.422 122.820 0.257 0.000 1.892 157 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 157 A C 2.299 179.944 177.584 0.102 0.000 1.188 157 A CA 2.401 54.560 52.037 0.204 0.000 0.631 157 A CB -1.325 17.886 19.000 0.351 0.000 0.822 157 A HN 0.607 nan 8.150 nan 0.000 0.447 158 I N -0.047 120.584 120.570 0.101 0.000 2.208 158 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 158 I C 2.324 178.452 176.117 0.019 0.000 1.097 158 I CA 1.347 62.684 61.300 0.063 0.000 1.363 158 I CB -0.463 37.581 38.000 0.074 0.000 1.051 158 I HN 0.378 nan 8.210 nan 0.000 0.413 159 N N 0.889 119.583 118.700 -0.010 0.000 2.166 159 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 159 N C 1.885 177.334 175.510 -0.101 0.000 1.019 159 N CA 1.618 54.636 53.050 -0.053 0.000 0.856 159 N CB -0.133 38.317 38.487 -0.062 0.000 0.993 159 N HN 0.363 nan 8.380 nan 0.000 0.426 160 A N 0.561 123.281 122.820 -0.167 0.000 2.067 160 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 160 A C 1.953 179.498 177.584 -0.065 0.000 1.158 160 A CA 0.726 52.666 52.037 -0.161 0.000 0.661 160 A CB -0.204 18.668 19.000 -0.213 0.000 0.801 160 A HN 0.215 nan 8.150 nan 0.000 0.452 161 L N -0.386 120.823 121.223 -0.024 0.000 2.700 161 L HA 0.161 4.501 4.340 -0.000 0.000 0.234 161 L C 0.853 177.721 176.870 -0.002 0.000 1.156 161 L CA -0.381 54.460 54.840 0.001 0.000 0.946 161 L CB 0.201 42.281 42.059 0.034 0.000 1.216 161 L HN 0.187 nan 8.230 nan 0.000 0.493 162 S N 0.000 115.694 115.700 -0.010 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.201 58.200 0.001 0.000 1.107 162 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517