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_Q 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 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 K N 2.638 122.995 120.400 -0.072 0.000 4.321 2 K HA -0.130 4.190 4.320 0.000 0.000 0.255 2 K C -0.292 176.264 176.600 -0.073 0.000 0.855 2 K CA 1.466 57.716 56.287 -0.063 0.000 0.904 2 K CB -0.390 32.081 32.500 -0.048 0.000 1.921 2 K HN 0.545 nan 8.250 nan 0.000 0.419 3 T N 1.078 115.589 114.554 -0.072 0.000 2.916 3 T HA 0.453 4.803 4.350 0.000 0.000 0.292 3 T C -1.989 172.666 174.700 -0.076 0.000 1.055 3 T CA -2.061 59.995 62.100 -0.073 0.000 1.009 3 T CB 1.886 70.704 68.868 -0.083 0.000 1.118 3 T HN 0.028 nan 8.240 nan 0.000 0.497 4 P HA -0.099 nan 4.420 nan 0.000 0.215 4 P C 1.809 179.044 177.300 -0.107 0.000 1.163 4 P CA 1.216 64.257 63.100 -0.098 0.000 0.894 4 P CB -0.081 31.541 31.700 -0.130 0.000 0.791 5 L N -1.203 119.940 121.223 -0.133 0.000 2.017 5 L HA -0.168 4.172 4.340 0.000 0.000 0.208 5 L C 2.601 179.426 176.870 -0.074 0.000 1.073 5 L CA 2.552 57.324 54.840 -0.113 0.000 0.745 5 L CB -1.973 40.015 42.059 -0.118 0.000 0.894 5 L HN 0.176 nan 8.230 nan 0.000 0.432 6 T N -4.296 110.216 114.554 -0.070 0.000 2.942 6 T HA -0.154 4.196 4.350 0.000 0.000 0.265 6 T C 1.493 176.161 174.700 -0.054 0.000 1.062 6 T CA 1.141 63.206 62.100 -0.058 0.000 1.139 6 T CB -0.267 68.566 68.868 -0.059 0.000 0.883 6 T HN 0.140 nan 8.240 nan 0.000 0.468 7 D N 1.965 122.332 120.400 -0.055 0.000 2.104 7 D HA 0.013 4.653 4.640 0.000 0.000 0.194 7 D C 2.402 178.676 176.300 -0.044 0.000 0.994 7 D CA 1.553 55.525 54.000 -0.047 0.000 0.830 7 D CB -0.602 40.171 40.800 -0.045 0.000 0.959 7 D HN 0.503 nan 8.370 nan 0.000 0.452 8 A N -0.081 122.710 122.820 -0.050 0.000 1.859 8 A HA -0.194 4.126 4.320 0.000 0.000 0.217 8 A C 2.536 180.096 177.584 -0.041 0.000 1.198 8 A CA 1.956 53.966 52.037 -0.045 0.000 0.629 8 A CB -1.086 17.882 19.000 -0.054 0.000 0.830 8 A HN 0.186 nan 8.150 nan 0.000 0.446 9 V N -0.436 119.451 119.914 -0.044 0.000 2.392 9 V HA -0.246 3.874 4.120 0.000 0.000 0.249 9 V C 2.810 178.876 176.094 -0.045 0.000 1.059 9 V CA 2.367 64.641 62.300 -0.044 0.000 1.051 9 V CB -0.818 30.979 31.823 -0.044 0.000 0.658 9 V HN 0.602 nan 8.190 nan 0.000 0.455 10 S N -0.364 115.311 115.700 -0.042 0.000 2.356 10 S HA -0.200 4.270 4.470 0.000 0.000 0.223 10 S C 2.111 176.690 174.600 -0.035 0.000 1.032 10 S CA 2.136 60.312 58.200 -0.040 0.000 1.005 10 S CB -0.323 62.855 63.200 -0.037 0.000 0.867 10 S HN 0.813 nan 8.310 nan 0.000 0.449 11 T N 2.032 116.567 114.554 -0.031 0.000 2.737 11 T HA 0.015 4.365 4.350 0.000 0.000 0.265 11 T C 2.080 176.764 174.700 -0.027 0.000 1.038 11 T CA 1.143 63.228 62.100 -0.025 0.000 1.144 11 T CB -0.769 68.086 68.868 -0.020 0.000 0.866 11 T HN 0.428 nan 8.240 nan 0.000 0.434 12 A N 2.140 124.942 122.820 -0.030 0.000 1.892 12 A HA -0.256 4.064 4.320 0.000 0.000 0.218 12 A C 2.174 179.729 177.584 -0.048 0.000 1.188 12 A CA 2.297 54.315 52.037 -0.032 0.000 0.631 12 A CB -1.085 17.894 19.000 -0.035 0.000 0.822 12 A HN 0.498 nan 8.150 nan 0.000 0.447 13 D N -0.392 119.973 120.400 -0.058 0.000 2.144 13 D HA -0.133 4.507 4.640 0.000 0.000 0.199 13 D C 2.291 178.560 176.300 -0.051 0.000 0.984 13 D CA 1.896 55.855 54.000 -0.068 0.000 0.834 13 D CB -0.122 40.638 40.800 -0.066 0.000 0.955 13 D HN 0.497 nan 8.370 nan 0.000 0.465 14 S N -0.897 114.779 115.700 -0.038 0.000 2.453 14 S HA -0.128 4.342 4.470 0.000 0.000 0.231 14 S C 1.561 176.147 174.600 -0.024 0.000 1.005 14 S CA 0.509 58.691 58.200 -0.029 0.000 0.949 14 S CB -0.337 62.848 63.200 -0.024 0.000 0.774 14 S HN 0.304 nan 8.310 nan 0.000 0.510 15 Q N 0.723 120.509 119.800 -0.022 0.000 2.280 15 Q HA 0.431 4.771 4.340 0.000 0.000 0.201 15 Q C 1.110 177.101 176.000 -0.014 0.000 0.890 15 Q CA 0.248 56.043 55.803 -0.014 0.000 0.947 15 Q CB 0.144 28.878 28.738 -0.006 0.000 1.081 15 Q HN 0.642 nan 8.270 nan 0.000 0.502 16 G N 2.093 110.875 108.800 -0.031 0.000 2.225 16 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 16 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 16 G C -0.237 174.641 174.900 -0.036 0.000 1.024 16 G CA 0.502 45.578 45.100 -0.041 0.000 0.784 16 G HN 0.409 nan 8.290 nan 0.000 0.507 17 R N -1.419 119.061 120.500 -0.033 0.000 2.803 17 R HA 0.753 5.093 4.340 0.000 0.000 0.276 17 R C -0.148 176.138 176.300 -0.022 0.000 0.978 17 R CA -1.263 54.848 56.100 0.019 0.000 0.939 17 R CB 1.180 31.517 30.300 0.061 0.000 1.179 17 R HN -0.024 nan 8.270 nan 0.000 0.472 18 F N 1.329 121.271 119.950 -0.012 0.000 2.589 18 F HA 0.044 4.571 4.527 0.000 0.000 0.352 18 F C 0.939 176.729 175.800 -0.017 0.000 1.168 18 F CA 0.014 58.005 58.000 -0.014 0.000 1.353 18 F CB 0.348 39.341 39.000 -0.012 0.000 1.116 18 F HN 0.228 nan 8.300 nan 0.000 0.608 19 L N 2.681 124.000 121.223 0.160 0.000 2.499 19 L HA 0.131 4.471 4.340 0.000 0.000 0.273 19 L C 0.560 177.476 176.870 0.076 0.000 1.195 19 L CA -0.116 54.771 54.840 0.078 0.000 0.882 19 L CB 0.123 42.208 42.059 0.042 0.000 1.133 19 L HN 0.747 nan 8.230 nan 0.000 0.483 20 S N 0.571 116.293 115.700 0.038 0.000 2.768 20 S HA 0.263 4.733 4.470 0.000 0.000 0.300 20 S C 1.207 175.801 174.600 -0.009 0.000 1.122 20 S CA -0.095 58.117 58.200 0.020 0.000 0.995 20 S CB 1.492 64.705 63.200 0.022 0.000 1.195 20 S HN 0.693 nan 8.310 nan 0.000 0.547 21 S N 0.306 116.000 115.700 -0.010 0.000 2.420 21 S HA -0.153 4.317 4.470 0.000 0.000 0.237 21 S C 1.676 176.260 174.600 -0.027 0.000 1.023 21 S CA 1.978 60.166 58.200 -0.021 0.000 0.991 21 S CB -1.791 61.411 63.200 0.004 0.000 0.792 21 S HN 0.788 nan 8.310 nan 0.000 0.488 22 T N 2.385 116.932 114.554 -0.012 0.000 2.635 22 T HA -0.134 4.216 4.350 0.000 0.000 0.267 22 T C 1.711 176.392 174.700 -0.032 0.000 1.040 22 T CA 2.060 64.153 62.100 -0.011 0.000 1.156 22 T CB -0.583 68.282 68.868 -0.005 0.000 0.863 22 T HN 0.610 nan 8.240 nan 0.000 0.430 23 E N 0.603 120.779 120.200 -0.040 0.000 2.106 23 E HA -0.014 4.336 4.350 0.000 0.000 0.192 23 E C 2.220 178.757 176.600 -0.105 0.000 0.984 23 E CA 0.520 56.886 56.400 -0.057 0.000 0.806 23 E CB -0.289 29.387 29.700 -0.039 0.000 0.750 23 E HN 0.373 nan 8.360 nan 0.000 0.458 24 I N 0.943 121.425 120.570 -0.147 0.000 2.208 24 I HA -0.294 3.876 4.170 0.000 0.000 0.245 24 I C 2.154 178.024 176.117 -0.413 0.000 1.097 24 I CA 1.544 62.655 61.300 -0.315 0.000 1.363 24 I CB -1.085 36.699 38.000 -0.360 0.000 1.051 24 I HN 0.236 nan 8.210 nan 0.000 0.413 25 Q N 0.275 119.962 119.800 -0.187 0.000 2.084 25 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 25 Q C 2.489 178.500 176.000 0.019 0.000 0.978 25 Q CA 1.454 57.246 55.803 -0.018 0.000 0.844 25 Q CB -0.065 28.710 28.738 0.061 0.000 0.898 25 Q HN 0.343 nan 8.270 nan 0.000 0.426 26 V N 1.053 120.948 119.914 -0.030 0.000 2.252 26 V HA -0.360 3.760 4.120 0.000 0.000 0.249 26 V C 2.297 178.353 176.094 -0.064 0.000 1.056 26 V CA 2.017 64.295 62.300 -0.037 0.000 1.022 26 V CB -1.185 30.605 31.823 -0.056 0.000 0.641 26 V HN 0.463 nan 8.190 nan 0.000 0.445 27 A N -0.524 122.231 122.820 -0.107 0.000 1.948 27 A HA -0.236 4.084 4.320 0.000 0.000 0.220 27 A C 2.063 179.699 177.584 0.086 0.000 1.177 27 A CA 2.114 54.070 52.037 -0.135 0.000 0.636 27 A CB -0.729 18.263 19.000 -0.012 0.000 0.815 27 A HN 0.449 nan 8.150 nan 0.000 0.449 28 F N 0.304 120.320 119.950 0.110 0.000 2.095 28 F HA -0.065 4.462 4.527 0.000 0.000 0.298 28 F C 2.685 178.535 175.800 0.083 0.000 1.104 28 F CA 0.623 58.710 58.000 0.146 0.000 1.232 28 F CB -1.390 37.664 39.000 0.090 0.000 0.987 28 F HN 0.264 nan 8.300 nan 0.000 0.475 29 G N -0.490 108.445 108.800 0.224 0.000 2.491 29 G HA2 -0.382 3.578 3.960 0.000 0.000 0.218 29 G HA3 -0.382 3.578 3.960 0.000 0.000 0.218 29 G C 1.801 176.722 174.900 0.034 0.000 1.180 29 G CA 1.309 46.468 45.100 0.097 0.000 0.774 29 G HN 0.241 nan 8.290 nan 0.000 0.562 30 R N 0.029 120.489 120.500 -0.067 0.000 2.083 30 R HA -0.059 4.281 4.340 0.000 0.000 0.237 30 R C 2.252 178.478 176.300 -0.123 0.000 1.137 30 R CA 1.653 57.640 56.100 -0.188 0.000 0.951 30 R CB -0.897 29.140 30.300 -0.438 0.000 0.851 30 R HN 0.351 nan 8.270 nan 0.000 0.434 31 F N 0.609 120.611 119.950 0.086 0.000 2.325 31 F HA 0.122 4.649 4.527 0.000 0.000 0.299 31 F C 2.477 178.315 175.800 0.063 0.000 1.090 31 F CA 0.882 58.929 58.000 0.079 0.000 1.392 31 F CB -0.453 38.613 39.000 0.111 0.000 1.053 31 F HN 0.047 nan 8.300 nan 0.000 0.521 32 R N 0.812 121.447 120.500 0.225 0.000 2.062 32 R HA -0.184 4.156 4.340 0.000 0.000 0.231 32 R C 2.137 178.487 176.300 0.082 0.000 1.136 32 R CA 1.749 57.922 56.100 0.123 0.000 0.948 32 R CB -0.747 29.606 30.300 0.088 0.000 0.845 32 R HN 0.243 nan 8.270 nan 0.000 0.430 33 Q N 0.352 120.189 119.800 0.063 0.000 2.226 33 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 33 Q C 1.753 177.785 176.000 0.055 0.000 0.975 33 Q CA 1.828 57.657 55.803 0.043 0.000 0.866 33 Q CB -0.288 28.464 28.738 0.023 0.000 0.915 33 Q HN 0.437 nan 8.270 nan 0.000 0.440 34 A N 0.228 123.094 122.820 0.077 0.000 1.940 34 A HA -0.125 4.195 4.320 0.000 0.000 0.219 34 A C 2.262 179.892 177.584 0.077 0.000 1.176 34 A CA 1.735 53.823 52.037 0.085 0.000 0.631 34 A CB -1.179 17.902 19.000 0.136 0.000 0.814 34 A HN 0.544 nan 8.150 nan 0.000 0.446 35 A N 0.108 122.972 122.820 0.074 0.000 1.849 35 A HA 0.043 4.363 4.320 0.000 0.000 0.217 35 A C 2.585 180.195 177.584 0.043 0.000 1.202 35 A CA 2.704 54.774 52.037 0.055 0.000 0.629 35 A CB -1.345 17.682 19.000 0.046 0.000 0.834 35 A HN 1.211 nan 8.150 nan 0.000 0.447 36 A N -0.754 122.088 122.820 0.037 0.000 1.892 36 A HA 0.042 4.362 4.320 0.000 0.000 0.218 36 A C 2.502 180.106 177.584 0.033 0.000 1.188 36 A CA 2.334 54.388 52.037 0.027 0.000 0.631 36 A CB -1.605 17.407 19.000 0.020 0.000 0.822 36 A HN 0.903 nan 8.150 nan 0.000 0.447 37 G N -0.279 108.548 108.800 0.046 0.000 2.459 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 37 G C 1.574 176.505 174.900 0.051 0.000 1.183 37 G CA 1.143 46.280 45.100 0.060 0.000 0.776 37 G HN 0.443 nan 8.290 nan 0.000 0.552 38 L N 0.327 121.580 121.223 0.050 0.000 2.093 38 L HA -0.052 4.288 4.340 0.000 0.000 0.208 38 L C 3.172 180.065 176.870 0.038 0.000 1.085 38 L CA 0.944 55.812 54.840 0.047 0.000 0.755 38 L CB -0.435 41.655 42.059 0.050 0.000 0.904 38 L HN 0.212 nan 8.230 nan 0.000 0.435 39 S N -0.159 115.560 115.700 0.032 0.000 2.351 39 S HA -0.256 4.214 4.470 0.000 0.000 0.220 39 S C 2.200 176.811 174.600 0.019 0.000 1.035 39 S CA 1.505 59.720 58.200 0.024 0.000 1.031 39 S CB -0.306 62.906 63.200 0.020 0.000 0.928 39 S HN 0.499 nan 8.310 nan 0.000 0.433 40 A N 1.315 124.142 122.820 0.012 0.000 1.927 40 A HA -0.095 4.225 4.320 0.000 0.000 0.220 40 A C 2.328 179.916 177.584 0.006 0.000 1.185 40 A CA 2.178 54.212 52.037 -0.005 0.000 0.639 40 A CB -1.220 17.771 19.000 -0.014 0.000 0.820 40 A HN 0.613 nan 8.150 nan 0.000 0.451 41 A N -1.136 121.698 122.820 0.024 0.000 1.877 41 A HA -0.092 4.228 4.320 0.000 0.000 0.216 41 A C 2.320 179.921 177.584 0.029 0.000 1.186 41 A CA 2.345 54.399 52.037 0.030 0.000 0.620 41 A CB -1.348 17.678 19.000 0.045 0.000 0.822 41 A HN 0.466 nan 8.150 nan 0.000 0.443 42 T N 0.493 115.065 114.554 0.030 0.000 2.684 42 T HA -0.068 4.282 4.350 0.000 0.000 0.267 42 T C 2.215 176.930 174.700 0.026 0.000 1.036 42 T CA 1.744 63.862 62.100 0.029 0.000 1.148 42 T CB -0.538 68.347 68.868 0.028 0.000 0.863 42 T HN 0.615 nan 8.240 nan 0.000 0.436 43 A N 1.430 124.263 122.820 0.022 0.000 1.845 43 A HA -0.011 4.309 4.320 0.000 0.000 0.215 43 A C 2.357 179.960 177.584 0.030 0.000 1.195 43 A CA 1.330 53.381 52.037 0.023 0.000 0.616 43 A CB -1.011 17.999 19.000 0.016 0.000 0.832 43 A HN 0.458 nan 8.150 nan 0.000 0.443 44 L N -0.678 120.561 121.223 0.026 0.000 2.013 44 L HA -0.215 4.125 4.340 0.000 0.000 0.212 44 L C 2.841 179.734 176.870 0.039 0.000 1.073 44 L CA 1.921 56.785 54.840 0.040 0.000 0.753 44 L CB -1.106 40.972 42.059 0.031 0.000 0.890 44 L HN 0.383 nan 8.230 nan 0.000 0.432 45 T N -0.805 113.767 114.554 0.030 0.000 2.699 45 T HA -0.227 4.123 4.350 0.000 0.000 0.268 45 T C 2.101 176.820 174.700 0.032 0.000 1.036 45 T CA 1.868 63.985 62.100 0.029 0.000 1.147 45 T CB -0.287 68.599 68.868 0.030 0.000 0.862 45 T HN 0.564 nan 8.240 nan 0.000 0.446 46 S N 1.453 117.172 115.700 0.032 0.000 2.406 46 S HA 0.155 4.625 4.470 0.000 0.000 0.228 46 S C 2.018 176.639 174.600 0.035 0.000 1.020 46 S CA 0.744 58.962 58.200 0.031 0.000 0.965 46 S CB -0.297 62.920 63.200 0.028 0.000 0.798 46 S HN 0.458 nan 8.310 nan 0.000 0.488 47 A N 0.717 123.562 122.820 0.043 0.000 2.337 47 A HA 0.767 5.087 4.320 0.000 0.000 0.227 47 A C 2.050 179.668 177.584 0.057 0.000 1.259 47 A CA 0.682 52.750 52.037 0.051 0.000 0.870 47 A CB -1.011 18.025 19.000 0.059 0.000 0.927 47 A HN 0.765 nan 8.150 nan 0.000 0.497 48 A N 1.237 124.086 122.820 0.048 0.000 1.882 48 A HA -0.315 4.005 4.320 0.000 0.000 0.220 48 A C 1.769 179.380 177.584 0.045 0.000 1.253 48 A CA 2.275 54.339 52.037 0.045 0.000 0.664 48 A CB -0.701 18.319 19.000 0.033 0.000 0.838 48 A HN 0.485 nan 8.150 nan 0.000 0.460 49 D N -0.272 120.149 120.400 0.035 0.000 2.097 49 D HA -0.041 4.599 4.640 0.000 0.000 0.195 49 D C 2.265 178.586 176.300 0.035 0.000 0.989 49 D CA 1.653 55.670 54.000 0.028 0.000 0.827 49 D CB -0.739 40.074 40.800 0.021 0.000 0.966 49 D HN 0.483 nan 8.370 nan 0.000 0.456 50 A N 0.875 123.724 122.820 0.047 0.000 1.883 50 A HA -0.163 4.157 4.320 0.000 0.000 0.217 50 A C 2.436 180.080 177.584 0.100 0.000 1.186 50 A CA 1.139 53.214 52.037 0.063 0.000 0.624 50 A CB -0.891 18.148 19.000 0.065 0.000 0.822 50 A HN 0.202 nan 8.150 nan 0.000 0.444 51 L N -0.642 120.651 121.223 0.117 0.000 2.017 51 L HA -0.188 4.152 4.340 0.000 0.000 0.208 51 L C 2.541 179.488 176.870 0.128 0.000 1.073 51 L CA 1.413 56.363 54.840 0.184 0.000 0.745 51 L CB -0.528 41.625 42.059 0.156 0.000 0.894 51 L HN 0.398 nan 8.230 nan 0.000 0.432 52 I N -0.712 119.892 120.570 0.057 0.000 2.142 52 I HA -0.289 3.881 4.170 0.000 0.000 0.240 52 I C 2.636 178.708 176.117 -0.074 0.000 1.078 52 I CA 1.545 62.846 61.300 0.002 0.000 1.343 52 I CB -0.410 37.593 38.000 0.005 0.000 1.046 52 I HN 0.217 nan 8.210 nan 0.000 0.405 53 S N 1.057 116.720 115.700 -0.061 0.000 2.356 53 S HA -0.126 4.344 4.470 0.000 0.000 0.223 53 S C 2.220 176.698 174.600 -0.203 0.000 1.032 53 S CA 1.221 59.359 58.200 -0.103 0.000 1.005 53 S CB -1.181 61.989 63.200 -0.050 0.000 0.867 53 S HN 0.617 nan 8.310 nan 0.000 0.449 54 G N 1.922 110.621 108.800 -0.168 0.000 2.513 54 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 54 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 54 G C 1.578 175.773 174.900 -1.176 0.000 1.160 54 G CA 1.274 46.129 45.100 -0.408 0.000 0.767 54 G HN 0.639 nan 8.290 nan 0.000 0.571 55 A N 1.140 123.438 122.820 -0.870 0.000 1.855 55 A HA 0.292 4.612 4.320 0.000 0.000 0.215 55 A C 2.902 180.146 177.584 -0.567 0.000 1.191 55 A CA 2.502 54.113 52.037 -0.710 0.000 0.613 55 A CB -1.077 17.823 19.000 -0.167 0.000 0.829 55 A HN 0.997 nan 8.150 nan 0.000 0.442 56 A N -1.096 121.432 122.820 -0.486 0.000 1.903 56 A HA -0.302 4.018 4.320 0.000 0.000 0.219 56 A C 2.166 179.125 177.584 -1.042 0.000 1.191 56 A CA 2.458 54.078 52.037 -0.694 0.000 0.638 56 A CB -0.655 18.067 19.000 -0.464 0.000 0.823 56 A HN 0.524 nan 8.150 nan 0.000 0.451 57 Q N -0.547 118.874 119.800 -0.633 0.000 2.124 57 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 57 Q C 2.127 177.900 176.000 -0.379 0.000 0.977 57 Q CA 1.987 57.551 55.803 -0.399 0.000 0.850 57 Q CB -0.676 27.930 28.738 -0.221 0.000 0.901 57 Q HN 0.604 nan 8.270 nan 0.000 0.429 58 A N -0.800 121.734 122.820 -0.476 0.000 1.940 58 A HA -0.152 4.168 4.320 0.000 0.000 0.219 58 A C 2.229 179.667 177.584 -0.245 0.000 1.176 58 A CA 1.717 53.556 52.037 -0.329 0.000 0.631 58 A CB -0.749 18.025 19.000 -0.376 0.000 0.814 58 A HN 0.261 nan 8.150 nan 0.000 0.446 59 V N -1.131 118.584 119.914 -0.331 0.000 2.255 59 V HA -0.241 3.879 4.120 0.000 0.000 0.243 59 V C 2.393 178.418 176.094 -0.115 0.000 1.038 59 V CA 1.867 64.062 62.300 -0.176 0.000 1.008 59 V CB -1.225 30.419 31.823 -0.297 0.000 0.645 59 V HN 0.637 nan 8.190 nan 0.000 0.449 60 Y N 1.487 121.682 120.300 -0.174 0.000 2.193 60 Y HA -0.219 4.331 4.550 0.000 0.000 0.285 60 Y C 2.520 178.319 175.900 -0.168 0.000 1.166 60 Y CA 1.031 59.014 58.100 -0.194 0.000 1.181 60 Y CB -1.439 36.911 38.460 -0.183 0.000 0.976 60 Y HN 0.352 nan 8.280 nan 0.000 0.520 61 N N -0.593 118.090 118.700 -0.028 0.000 2.039 61 N HA -0.169 4.571 4.740 0.000 0.000 0.193 61 N C 2.200 177.615 175.510 -0.159 0.000 1.044 61 N CA 1.500 54.502 53.050 -0.080 0.000 0.847 61 N CB -0.939 37.498 38.487 -0.083 0.000 1.030 61 N HN 0.241 nan 8.380 nan 0.000 0.422 62 S N -0.353 115.184 115.700 -0.271 0.000 2.402 62 S HA -0.067 4.403 4.470 0.000 0.000 0.233 62 S C 0.039 174.183 174.600 -0.760 0.000 1.030 62 S CA 1.055 58.905 58.200 -0.584 0.000 1.003 62 S CB -0.124 62.587 63.200 -0.816 0.000 0.813 62 S HN 0.267 nan 8.310 nan 0.000 0.477 63 F N 0.759 120.649 119.950 -0.100 0.000 2.584 63 F HA 0.403 4.930 4.527 0.000 0.000 0.328 63 F C -1.923 173.651 175.800 -0.377 0.000 1.407 63 F CA -2.128 55.733 58.000 -0.231 0.000 1.145 63 F CB 1.290 40.017 39.000 -0.454 0.000 1.440 63 F HN 0.020 nan 8.300 nan 0.000 0.580 64 P HA -0.258 nan 4.420 nan 0.000 0.218 64 P C 1.686 178.923 177.300 -0.105 0.000 1.148 64 P CA 1.674 64.737 63.100 -0.063 0.000 0.822 64 P CB -0.256 31.440 31.700 -0.006 0.000 0.784 65 Y N 0.753 121.049 120.300 -0.007 0.000 2.298 65 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 65 Y C 2.042 177.825 175.900 -0.195 0.000 1.164 65 Y CA 1.694 59.742 58.100 -0.086 0.000 1.229 65 Y CB -2.661 35.772 38.460 -0.044 0.000 0.977 65 Y HN -0.010 nan 8.280 nan 0.000 0.538 66 T N -2.548 111.618 114.554 -0.647 0.000 2.977 66 T HA -0.153 4.197 4.350 0.000 0.000 0.271 66 T C 1.455 175.952 174.700 -0.339 0.000 1.105 66 T CA 1.352 63.154 62.100 -0.498 0.000 1.116 66 T CB -0.933 67.479 68.868 -0.760 0.000 0.878 66 T HN 0.680 nan 8.240 nan 0.000 0.509 67 T N -1.712 112.643 114.554 -0.332 0.000 3.040 67 T HA 0.156 4.506 4.350 0.000 0.000 0.250 67 T C 2.016 176.583 174.700 -0.220 0.000 1.058 67 T CA 0.271 62.168 62.100 -0.338 0.000 0.988 67 T CB -0.647 67.979 68.868 -0.404 0.000 0.993 67 T HN 0.730 nan 8.240 nan 0.000 0.519 68 C N -0.206 118.984 119.300 -0.183 0.000 2.800 68 C HA 0.545 5.005 4.460 0.000 0.000 0.379 68 C C 1.240 176.135 174.990 -0.158 0.000 1.304 68 C CA -0.926 58.009 59.018 -0.139 0.000 1.960 68 C CB -1.022 26.661 27.740 -0.095 0.000 2.599 68 C HN 0.400 nan 8.230 nan 0.000 0.578 69 M N 3.143 122.584 119.600 -0.266 0.000 2.255 69 M HA 0.048 4.528 4.480 0.000 0.000 0.356 69 M C 0.123 176.324 176.300 -0.166 0.000 1.338 69 M CA 1.114 56.200 55.300 -0.357 0.000 0.962 69 M CB 0.399 32.457 32.600 -0.904 0.000 1.877 69 M HN 0.464 nan 8.290 nan 0.000 0.463 70 Q N 2.057 121.826 119.800 -0.053 0.000 2.394 70 Q HA 0.543 4.883 4.340 0.000 0.000 0.248 70 Q C 0.397 176.498 176.000 0.168 0.000 0.992 70 Q CA 0.415 56.244 55.803 0.043 0.000 0.888 70 Q CB 1.033 29.790 28.738 0.032 0.000 1.257 70 Q HN 0.953 nan 8.270 nan 0.000 0.462 71 G N 1.490 110.394 108.800 0.174 0.000 2.587 71 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 71 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 71 G C -2.426 172.614 174.900 0.233 0.000 1.236 71 G CA -0.655 44.573 45.100 0.214 0.000 0.820 71 G HN 0.415 nan 8.290 nan 0.000 0.645 72 P HA 0.031 nan 4.420 nan 0.000 0.227 72 P C 1.509 178.871 177.300 0.105 0.000 1.161 72 P CA 1.178 64.353 63.100 0.125 0.000 0.788 72 P CB 0.027 31.802 31.700 0.124 0.000 0.822 73 N N -1.333 117.386 118.700 0.032 0.000 2.521 73 N HA -0.093 4.647 4.740 0.000 0.000 0.188 73 N C 0.008 175.432 175.510 -0.143 0.000 1.146 73 N CA 0.514 53.529 53.050 -0.058 0.000 0.893 73 N CB -0.596 37.791 38.487 -0.167 0.000 0.975 73 N HN 0.186 nan 8.380 nan 0.000 0.451 74 Y N -0.258 120.107 120.300 0.108 0.000 2.631 74 Y HA 0.643 5.193 4.550 -0.000 0.000 0.328 74 Y C 0.545 176.392 175.900 -0.088 0.000 1.118 74 Y CA -1.352 56.731 58.100 -0.028 0.000 1.206 74 Y CB 1.306 39.758 38.460 -0.013 0.000 1.337 74 Y HN 0.004 nan 8.280 nan 0.000 0.515 75 A N 0.072 122.894 122.820 0.003 0.000 2.965 75 A HA 0.588 4.908 4.320 0.000 0.000 0.304 75 A C 1.144 178.612 177.584 -0.194 0.000 1.214 75 A CA 0.281 52.246 52.037 -0.121 0.000 0.977 75 A CB -1.012 17.868 19.000 -0.200 0.000 1.127 75 A HN 0.796 nan 8.150 nan 0.000 0.572 76 A N 0.218 122.977 122.820 -0.103 0.000 2.066 76 A HA 0.177 4.497 4.320 0.000 0.000 0.218 76 A C 0.966 178.492 177.584 -0.098 0.000 1.157 76 A CA 1.241 53.204 52.037 -0.123 0.000 0.670 76 A CB -0.217 18.728 19.000 -0.091 0.000 0.804 76 A HN 0.639 nan 8.150 nan 0.000 0.453 77 D N -2.806 117.556 120.400 -0.062 0.000 2.569 77 D HA 0.367 5.007 4.640 0.000 0.000 0.266 77 D C 0.693 176.958 176.300 -0.058 0.000 1.164 77 D CA -0.532 53.438 54.000 -0.050 0.000 1.071 77 D CB 0.243 41.031 40.800 -0.019 0.000 1.183 77 D HN -0.075 nan 8.370 nan 0.000 0.613 78 Q N -0.446 119.329 119.800 -0.041 0.000 2.123 78 Q HA -0.066 4.274 4.340 0.000 0.000 0.199 78 Q C 2.009 177.995 176.000 -0.024 0.000 0.966 78 Q CA 1.503 57.284 55.803 -0.037 0.000 0.845 78 Q CB -0.127 28.595 28.738 -0.027 0.000 0.907 78 Q HN 0.532 nan 8.270 nan 0.000 0.439 79 R N -0.684 119.808 120.500 -0.013 0.000 2.096 79 R HA -0.146 4.194 4.340 0.000 0.000 0.240 79 R C 1.970 178.268 176.300 -0.002 0.000 1.139 79 R CA 1.781 57.880 56.100 -0.003 0.000 0.952 79 R CB -0.795 29.509 30.300 0.008 0.000 0.854 79 R HN 0.430 nan 8.270 nan 0.000 0.436 80 G N 0.704 109.502 108.800 -0.003 0.000 2.404 80 G HA2 -0.258 3.702 3.960 0.000 0.000 0.214 80 G HA3 -0.258 3.702 3.960 0.000 0.000 0.214 80 G C 1.426 176.321 174.900 -0.007 0.000 1.189 80 G CA 0.723 45.824 45.100 0.001 0.000 0.789 80 G HN 0.244 nan 8.290 nan 0.000 0.533 81 K N 0.483 120.861 120.400 -0.037 0.000 2.144 81 K HA -0.147 4.173 4.320 0.000 0.000 0.209 81 K C 2.066 178.682 176.600 0.027 0.000 1.047 81 K CA 1.838 58.116 56.287 -0.015 0.000 0.927 81 K CB -0.162 32.298 32.500 -0.066 0.000 0.716 81 K HN 0.212 nan 8.250 nan 0.000 0.454 82 D N -0.233 120.166 120.400 -0.001 0.000 2.091 82 D HA -0.101 4.539 4.640 0.000 0.000 0.199 82 D C 1.758 178.044 176.300 -0.023 0.000 0.980 82 D CA 0.892 54.886 54.000 -0.011 0.000 0.831 82 D CB -0.034 40.757 40.800 -0.016 0.000 0.987 82 D HN 0.069 nan 8.370 nan 0.000 0.460 83 K N 0.604 120.995 120.400 -0.015 0.000 2.034 83 K HA -0.164 4.156 4.320 0.000 0.000 0.214 83 K C 2.348 178.944 176.600 -0.005 0.000 1.051 83 K CA 0.680 56.956 56.287 -0.019 0.000 0.931 83 K CB -1.121 31.381 32.500 0.004 0.000 0.715 83 K HN 0.228 nan 8.250 nan 0.000 0.446 84 C N 0.857 120.170 119.300 0.021 0.000 2.413 84 C HA -0.117 4.343 4.460 0.000 0.000 0.276 84 C C 2.886 177.873 174.990 -0.006 0.000 1.248 84 C CA 1.171 60.203 59.018 0.024 0.000 1.742 84 C CB -0.993 26.774 27.740 0.045 0.000 2.017 84 C HN 0.549 nan 8.230 nan 0.000 0.481 85 A N 0.194 123.001 122.820 -0.021 0.000 1.873 85 A HA -0.165 4.155 4.320 0.000 0.000 0.215 85 A C 2.376 179.904 177.584 -0.093 0.000 1.186 85 A CA 1.663 53.670 52.037 -0.049 0.000 0.616 85 A CB -0.840 18.139 19.000 -0.035 0.000 0.823 85 A HN 0.711 nan 8.150 nan 0.000 0.442 86 R N -0.161 120.246 120.500 -0.154 0.000 2.113 86 R HA -0.240 4.100 4.340 0.000 0.000 0.244 86 R C 1.531 177.503 176.300 -0.546 0.000 1.142 86 R CA 2.317 58.200 56.100 -0.362 0.000 0.953 86 R CB -0.566 29.519 30.300 -0.357 0.000 0.860 86 R HN 0.479 nan 8.270 nan 0.000 0.438 87 D N 0.369 120.630 120.400 -0.233 0.000 2.092 87 D HA -0.166 4.474 4.640 0.000 0.000 0.193 87 D C 1.947 178.409 176.300 0.271 0.000 0.994 87 D CA 1.579 55.615 54.000 0.059 0.000 0.828 87 D CB -0.279 40.761 40.800 0.400 0.000 0.963 87 D HN 0.346 nan 8.370 nan 0.000 0.450 88 I N 0.692 121.387 120.570 0.208 0.000 2.286 88 I HA -0.166 4.004 4.170 0.000 0.000 0.248 88 I C 2.483 178.708 176.117 0.178 0.000 1.115 88 I CA 1.250 62.679 61.300 0.215 0.000 1.392 88 I CB -0.617 37.420 38.000 0.062 0.000 1.065 88 I HN 0.033 nan 8.210 nan 0.000 0.418 89 G N 0.415 109.247 108.800 0.054 0.000 2.418 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 1.466 176.459 174.900 0.155 0.000 1.158 89 G CA 0.565 45.693 45.100 0.047 0.000 0.771 89 G HN 0.193 nan 8.290 nan 0.000 0.545 90 Y N 0.227 120.559 120.300 0.054 0.000 2.053 90 Y HA -0.147 4.403 4.550 -0.000 0.000 0.277 90 Y C 2.681 178.555 175.900 -0.045 0.000 1.159 90 Y CA 0.602 58.686 58.100 -0.027 0.000 1.125 90 Y CB -1.406 37.023 38.460 -0.052 0.000 0.969 90 Y HN 0.274 nan 8.280 nan 0.000 0.492 91 Y N -0.858 119.551 120.300 0.182 0.000 2.081 91 Y HA -0.276 4.274 4.550 -0.000 0.000 0.280 91 Y C 2.553 178.493 175.900 0.066 0.000 1.163 91 Y CA 1.591 59.760 58.100 0.115 0.000 1.135 91 Y CB -1.063 37.478 38.460 0.135 0.000 0.970 91 Y HN 0.079 nan 8.280 nan 0.000 0.498 92 L N 0.528 121.886 121.223 0.224 0.000 2.013 92 L HA -0.238 4.102 4.340 0.000 0.000 0.212 92 L C 2.518 179.381 176.870 -0.011 0.000 1.073 92 L CA 1.892 56.801 54.840 0.115 0.000 0.753 92 L CB -0.783 41.337 42.059 0.101 0.000 0.890 92 L HN 0.149 nan 8.230 nan 0.000 0.432 93 R N -1.444 119.011 120.500 -0.075 0.000 2.083 93 R HA -0.195 4.145 4.340 0.000 0.000 0.237 93 R C 2.161 178.116 176.300 -0.575 0.000 1.137 93 R CA 1.894 57.803 56.100 -0.319 0.000 0.951 93 R CB -0.156 29.967 30.300 -0.294 0.000 0.851 93 R HN 0.293 nan 8.270 nan 0.000 0.434 94 M N 0.042 119.447 119.600 -0.325 0.000 2.149 94 M HA -0.139 4.341 4.480 0.000 0.000 0.261 94 M C 2.253 178.479 176.300 -0.122 0.000 1.064 94 M CA 1.264 56.457 55.300 -0.178 0.000 1.102 94 M CB -0.715 31.847 32.600 -0.064 0.000 1.369 94 M HN 0.093 nan 8.290 nan 0.000 0.408 95 V N 0.487 120.357 119.914 -0.074 0.000 2.427 95 V HA -0.223 3.897 4.120 0.000 0.000 0.248 95 V C 2.648 178.680 176.094 -0.103 0.000 1.051 95 V CA 2.116 64.382 62.300 -0.056 0.000 1.048 95 V CB -1.472 30.395 31.823 0.074 0.000 0.666 95 V HN 0.624 nan 8.190 nan 0.000 0.456 96 T N -2.437 112.061 114.554 -0.093 0.000 2.821 96 T HA -0.216 4.134 4.350 0.000 0.000 0.267 96 T C 1.901 176.624 174.700 0.039 0.000 1.046 96 T CA 1.365 63.443 62.100 -0.037 0.000 1.139 96 T CB -0.508 68.338 68.868 -0.036 0.000 0.871 96 T HN 0.361 nan 8.240 nan 0.000 0.454 97 Y N 1.315 121.569 120.300 -0.076 0.000 2.181 97 Y HA -0.011 4.539 4.550 -0.000 0.000 0.288 97 Y C 3.217 179.011 175.900 -0.177 0.000 1.146 97 Y CA -0.592 57.460 58.100 -0.080 0.000 1.164 97 Y CB -1.428 37.017 38.460 -0.024 0.000 0.982 97 Y HN 0.360 nan 8.280 nan 0.000 0.515 98 C N -0.314 118.882 119.300 -0.174 0.000 2.432 98 C HA -0.170 4.290 4.460 0.000 0.000 0.277 98 C C 2.924 177.622 174.990 -0.487 0.000 1.249 98 C CA 0.585 59.250 59.018 -0.588 0.000 1.725 98 C CB -1.452 25.465 27.740 -1.370 0.000 2.028 98 C HN 0.478 nan 8.230 nan 0.000 0.477 99 L N 0.521 121.566 121.223 -0.297 0.000 1.990 99 L HA -0.227 4.113 4.340 0.000 0.000 0.213 99 L C 2.443 179.330 176.870 0.028 0.000 1.072 99 L CA 1.803 56.652 54.840 0.015 0.000 0.755 99 L CB -0.591 41.503 42.059 0.058 0.000 0.889 99 L HN 0.383 nan 8.230 nan 0.000 0.432 100 I N -0.339 120.242 120.570 0.018 0.000 2.179 100 I HA -0.269 3.901 4.170 0.000 0.000 0.242 100 I C 2.665 178.785 176.117 0.005 0.000 1.088 100 I CA 1.301 62.619 61.300 0.031 0.000 1.357 100 I CB -0.469 37.563 38.000 0.054 0.000 1.051 100 I HN 0.205 nan 8.210 nan 0.000 0.409 101 A N 0.273 123.076 122.820 -0.028 0.000 2.119 101 A HA 0.149 4.469 4.320 0.000 0.000 0.217 101 A C 1.963 179.521 177.584 -0.043 0.000 1.153 101 A CA 1.001 53.008 52.037 -0.050 0.000 0.692 101 A CB -0.785 18.167 19.000 -0.080 0.000 0.799 101 A HN 0.618 nan 8.150 nan 0.000 0.458 102 G N -2.483 106.314 108.800 -0.006 0.000 2.160 102 G HA2 0.171 4.131 3.960 0.000 0.000 0.251 102 G HA3 0.171 4.131 3.960 0.000 0.000 0.251 102 G C 0.595 175.539 174.900 0.073 0.000 1.008 102 G CA 0.528 45.657 45.100 0.048 0.000 0.724 102 G HN 1.831 nan 8.290 nan 0.000 0.514 103 G N -2.517 106.303 108.800 0.033 0.000 2.623 103 G HA2 0.694 4.654 3.960 0.000 0.000 0.290 103 G HA3 0.694 4.654 3.960 0.000 0.000 0.290 103 G C 0.605 175.454 174.900 -0.084 0.000 1.437 103 G CA 0.753 45.870 45.100 0.029 0.000 0.798 103 G HN 1.179 nan 8.290 nan 0.000 0.488 104 T N -1.887 112.611 114.554 -0.094 0.000 3.118 104 T HA 0.148 4.498 4.350 0.000 0.000 0.260 104 T C 2.354 176.956 174.700 -0.164 0.000 1.139 104 T CA 1.573 63.538 62.100 -0.226 0.000 1.085 104 T CB -0.124 68.412 68.868 -0.552 0.000 0.934 104 T HN 1.138 nan 8.240 nan 0.000 0.518 105 G N 3.062 111.776 108.800 -0.143 0.000 2.681 105 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 105 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 105 G C -0.571 174.196 174.900 -0.223 0.000 1.210 105 G CA 1.177 46.185 45.100 -0.154 0.000 0.783 105 G HN 0.481 nan 8.290 nan 0.000 0.609 106 P HA -0.052 nan 4.420 nan 0.000 0.216 106 P C 2.095 179.265 177.300 -0.217 0.000 1.153 106 P CA 1.144 64.048 63.100 -0.326 0.000 0.848 106 P CB -0.133 31.537 31.700 -0.051 0.000 0.787 107 M N -0.533 119.019 119.600 -0.081 0.000 2.117 107 M HA -0.166 4.314 4.480 0.000 0.000 0.262 107 M C 1.185 177.476 176.300 -0.015 0.000 1.065 107 M CA 1.885 57.176 55.300 -0.014 0.000 1.114 107 M CB -0.523 32.099 32.600 0.037 0.000 1.361 107 M HN -0.163 nan 8.290 nan 0.000 0.408 108 D N 0.180 120.573 120.400 -0.011 0.000 2.123 108 D HA -0.224 4.416 4.640 0.000 0.000 0.196 108 D C 1.743 177.993 176.300 -0.083 0.000 0.992 108 D CA 1.552 55.555 54.000 0.006 0.000 0.833 108 D CB -0.219 40.589 40.800 0.014 0.000 0.954 108 D HN 0.577 nan 8.370 nan 0.000 0.455 109 E N -1.360 118.708 120.200 -0.221 0.000 2.216 109 E HA -0.071 4.279 4.350 0.000 0.000 0.192 109 E C 1.458 177.961 176.600 -0.162 0.000 0.973 109 E CA 0.166 56.411 56.400 -0.259 0.000 0.851 109 E CB 0.243 29.681 29.700 -0.437 0.000 0.804 109 E HN 0.217 nan 8.360 nan 0.000 0.477 110 Y N -0.338 119.932 120.300 -0.051 0.000 2.397 110 Y HA 0.123 4.673 4.550 -0.000 0.000 0.292 110 Y C 1.840 177.665 175.900 -0.125 0.000 1.115 110 Y CA 0.374 58.424 58.100 -0.083 0.000 1.208 110 Y CB -0.001 38.419 38.460 -0.068 0.000 1.046 110 Y HN 0.075 nan 8.280 nan 0.000 0.552 111 L N -1.857 119.368 121.223 0.004 0.000 2.588 111 L HA 0.183 4.523 4.340 0.000 0.000 0.194 111 L C 1.758 178.571 176.870 -0.095 0.000 1.070 111 L CA 0.500 55.274 54.840 -0.111 0.000 0.852 111 L CB -0.162 41.748 42.059 -0.248 0.000 1.199 111 L HN -0.058 nan 8.230 nan 0.000 0.486 112 I N 1.326 121.865 120.570 -0.052 0.000 2.202 112 I HA -0.116 4.054 4.170 0.000 0.000 0.242 112 I C 1.364 177.464 176.117 -0.027 0.000 1.091 112 I CA 0.789 62.071 61.300 -0.030 0.000 1.368 112 I CB -0.303 37.701 38.000 0.007 0.000 1.058 112 I HN 0.237 nan 8.210 nan 0.000 0.410 113 A N 0.837 123.645 122.820 -0.021 0.000 2.515 113 A HA 0.379 4.699 4.320 0.000 0.000 0.263 113 A C 1.296 178.872 177.584 -0.014 0.000 1.096 113 A CA 0.677 52.704 52.037 -0.017 0.000 0.769 113 A CB -0.815 18.175 19.000 -0.017 0.000 1.040 113 A HN 0.789 nan 8.150 nan 0.000 0.505 114 G N 2.038 110.832 108.800 -0.010 0.000 2.194 114 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 114 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 114 G C 0.884 175.783 174.900 -0.003 0.000 0.987 114 G CA 0.544 45.643 45.100 -0.002 0.000 0.635 114 G HN 0.948 nan 8.290 nan 0.000 0.520 115 I N 1.886 122.445 120.570 -0.018 0.000 2.179 115 I HA -0.002 4.168 4.170 0.000 0.000 0.242 115 I C 2.285 178.395 176.117 -0.011 0.000 1.088 115 I CA 2.422 63.707 61.300 -0.025 0.000 1.357 115 I CB -0.268 37.707 38.000 -0.042 0.000 1.051 115 I HN 0.227 nan 8.210 nan 0.000 0.409 116 D N 0.368 120.760 120.400 -0.013 0.000 2.133 116 D HA -0.254 4.386 4.640 0.000 0.000 0.192 116 D C 2.149 178.450 176.300 0.001 0.000 1.001 116 D CA 1.619 55.612 54.000 -0.012 0.000 0.844 116 D CB -0.212 40.578 40.800 -0.017 0.000 0.944 116 D HN 0.476 nan 8.370 nan 0.000 0.447 117 E N -0.156 120.051 120.200 0.012 0.000 2.072 117 E HA -0.088 4.262 4.350 0.000 0.000 0.191 117 E C 2.303 178.943 176.600 0.065 0.000 0.985 117 E CA 0.330 56.745 56.400 0.025 0.000 0.801 117 E CB 0.074 29.788 29.700 0.024 0.000 0.750 117 E HN 0.030 nan 8.360 nan 0.000 0.452 118 V N 1.876 121.844 119.914 0.091 0.000 2.255 118 V HA -0.295 3.825 4.120 0.000 0.000 0.247 118 V C 1.730 177.952 176.094 0.213 0.000 1.051 118 V CA 1.925 64.337 62.300 0.188 0.000 1.018 118 V CB -0.502 31.385 31.823 0.107 0.000 0.641 118 V HN 0.309 nan 8.190 nan 0.000 0.445 119 N N -0.367 118.391 118.700 0.095 0.000 2.244 119 N HA -0.123 4.617 4.740 0.000 0.000 0.183 119 N C 1.929 177.458 175.510 0.032 0.000 1.016 119 N CA 1.099 54.186 53.050 0.062 0.000 0.866 119 N CB -0.387 38.097 38.487 -0.004 0.000 0.980 119 N HN 0.409 nan 8.380 nan 0.000 0.430 120 R N 0.395 120.905 120.500 0.017 0.000 2.057 120 R HA -0.001 4.339 4.340 0.000 0.000 0.229 120 R C 1.723 178.006 176.300 -0.027 0.000 1.136 120 R CA 1.445 57.535 56.100 -0.016 0.000 0.952 120 R CB -0.372 29.915 30.300 -0.021 0.000 0.848 120 R HN 0.142 nan 8.270 nan 0.000 0.430 121 T N 0.489 115.027 114.554 -0.027 0.000 2.665 121 T HA -0.165 4.185 4.350 0.000 0.000 0.268 121 T C 1.224 175.768 174.700 -0.260 0.000 1.035 121 T CA 1.604 63.612 62.100 -0.154 0.000 1.151 121 T CB -0.242 68.511 68.868 -0.192 0.000 0.862 121 T HN 0.182 nan 8.240 nan 0.000 0.438 122 F N 0.876 120.821 119.950 -0.009 0.000 2.732 122 F HA 0.281 4.808 4.527 0.000 0.000 0.303 122 F C 0.876 176.661 175.800 -0.026 0.000 1.110 122 F CA -0.251 57.747 58.000 -0.002 0.000 1.355 122 F CB -0.353 38.662 39.000 0.025 0.000 1.081 122 F HN 0.110 nan 8.300 nan 0.000 0.565 123 E N 1.053 121.288 120.200 0.059 0.000 2.320 123 E HA -0.217 4.133 4.350 0.000 0.000 0.234 123 E C -0.715 175.826 176.600 -0.097 0.000 1.183 123 E CA 0.003 56.382 56.400 -0.034 0.000 0.713 123 E CB -1.517 28.155 29.700 -0.045 0.000 1.226 123 E HN 0.367 nan 8.360 nan 0.000 0.382 124 L N 0.260 121.429 121.223 -0.089 0.000 2.322 124 L HA 0.428 4.768 4.340 0.000 0.000 0.279 124 L C 0.588 177.109 176.870 -0.581 0.000 1.036 124 L CA -0.619 54.083 54.840 -0.230 0.000 0.807 124 L CB 1.814 43.966 42.059 0.154 0.000 1.226 124 L HN -0.006 nan 8.230 nan 0.000 0.433 125 S N 2.324 117.114 115.700 -1.517 0.000 2.457 125 S HA 0.377 4.847 4.470 0.000 0.000 0.289 125 S C -1.784 172.392 174.600 -0.707 0.000 1.163 125 S CA -1.465 56.003 58.200 -1.220 0.000 1.078 125 S CB 1.371 63.585 63.200 -1.643 0.000 0.987 125 S HN 0.355 nan 8.310 nan 0.000 0.482 126 P HA -0.027 nan 4.420 nan 0.000 0.220 126 P C 1.385 178.661 177.300 -0.040 0.000 1.148 126 P CA 0.802 63.876 63.100 -0.044 0.000 0.803 126 P CB 0.068 31.738 31.700 -0.050 0.000 0.782 127 S N -1.349 114.245 115.700 -0.177 0.000 2.387 127 S HA -0.189 4.281 4.470 0.000 0.000 0.230 127 S C 1.497 176.118 174.600 0.036 0.000 1.035 127 S CA 1.141 59.308 58.200 -0.056 0.000 1.014 127 S CB -0.953 62.197 63.200 -0.083 0.000 0.836 127 S HN 0.231 nan 8.310 nan 0.000 0.466 128 W N 0.794 121.888 121.300 -0.343 0.000 2.354 128 W HA -0.023 4.637 4.660 -0.000 0.000 0.315 128 W C 2.096 178.474 176.519 -0.235 0.000 1.206 128 W CA 0.223 57.331 57.345 -0.395 0.000 1.290 128 W CB -1.753 27.363 29.460 -0.572 0.000 1.152 128 W HN 0.394 nan 8.180 nan 0.000 0.489 129 Y N 0.048 120.406 120.300 0.098 0.000 2.181 129 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 129 Y C 2.528 178.366 175.900 -0.103 0.000 1.146 129 Y CA 1.319 59.358 58.100 -0.102 0.000 1.164 129 Y CB -1.293 37.011 38.460 -0.260 0.000 0.982 129 Y HN -0.173 nan 8.280 nan 0.000 0.515 130 I N -0.010 120.638 120.570 0.130 0.000 2.248 130 I HA -0.327 3.843 4.170 0.000 0.000 0.248 130 I C 2.455 178.646 176.117 0.123 0.000 1.107 130 I CA 1.802 63.164 61.300 0.104 0.000 1.373 130 I CB -0.218 37.849 38.000 0.113 0.000 1.055 130 I HN 0.203 nan 8.210 nan 0.000 0.418 131 E N 1.210 121.519 120.200 0.181 0.000 2.072 131 E HA -0.179 4.171 4.350 0.000 0.000 0.191 131 E C 2.108 178.770 176.600 0.103 0.000 0.985 131 E CA 1.543 58.045 56.400 0.170 0.000 0.801 131 E CB -0.164 29.701 29.700 0.276 0.000 0.750 131 E HN 0.417 nan 8.360 nan 0.000 0.452 132 A N 0.402 123.253 122.820 0.050 0.000 1.933 132 A HA -0.136 4.184 4.320 0.000 0.000 0.218 132 A C 2.255 179.895 177.584 0.094 0.000 1.175 132 A CA 1.537 53.584 52.037 0.016 0.000 0.628 132 A CB -0.702 18.271 19.000 -0.045 0.000 0.814 132 A HN 0.341 nan 8.150 nan 0.000 0.444 133 L N -1.043 120.220 121.223 0.068 0.000 2.072 133 L HA -0.126 4.214 4.340 0.000 0.000 0.205 133 L C 2.506 179.445 176.870 0.114 0.000 1.079 133 L CA 1.461 56.357 54.840 0.093 0.000 0.752 133 L CB -0.432 41.669 42.059 0.069 0.000 0.906 133 L HN 0.280 nan 8.230 nan 0.000 0.436 134 K N -0.649 119.814 120.400 0.106 0.000 2.103 134 K HA -0.242 4.078 4.320 0.000 0.000 0.207 134 K C 2.140 178.783 176.600 0.073 0.000 1.048 134 K CA 1.725 58.062 56.287 0.084 0.000 0.930 134 K CB -0.251 32.297 32.500 0.081 0.000 0.716 134 K HN 0.204 nan 8.250 nan 0.000 0.444 135 Y N 1.535 121.829 120.300 -0.011 0.000 2.133 135 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 135 Y C 1.833 177.715 175.900 -0.030 0.000 1.134 135 Y CA 1.380 59.462 58.100 -0.031 0.000 1.133 135 Y CB -0.160 38.276 38.460 -0.040 0.000 0.987 135 Y HN -0.083 nan 8.280 nan 0.000 0.502 136 I N 0.488 121.164 120.570 0.177 0.000 2.145 136 I HA -0.430 3.740 4.170 0.000 0.000 0.244 136 I C 2.383 178.469 176.117 -0.051 0.000 1.075 136 I CA 1.966 63.321 61.300 0.093 0.000 1.332 136 I CB -0.612 37.503 38.000 0.191 0.000 1.033 136 I HN 0.218 nan 8.210 nan 0.000 0.410 137 K N 0.866 121.255 120.400 -0.017 0.000 2.034 137 K HA -0.248 4.072 4.320 0.000 0.000 0.214 137 K C 2.218 178.555 176.600 -0.438 0.000 1.051 137 K CA 1.987 58.194 56.287 -0.134 0.000 0.931 137 K CB -0.388 32.102 32.500 -0.018 0.000 0.715 137 K HN 0.403 nan 8.250 nan 0.000 0.446 138 A N 1.086 123.704 122.820 -0.338 0.000 2.015 138 A HA -0.098 4.222 4.320 0.000 0.000 0.219 138 A C 1.325 178.639 177.584 -0.451 0.000 1.163 138 A CA 1.323 53.147 52.037 -0.354 0.000 0.646 138 A CB -0.065 18.763 19.000 -0.287 0.000 0.806 138 A HN 0.295 nan 8.150 nan 0.000 0.448 139 N N -1.172 117.195 118.700 -0.554 0.000 2.197 139 N HA 0.038 4.778 4.740 0.000 0.000 0.228 139 N C 0.720 176.082 175.510 -0.246 0.000 1.212 139 N CA 0.602 53.383 53.050 -0.449 0.000 0.883 139 N CB 0.165 38.244 38.487 -0.679 0.000 1.107 139 N HN 0.814 nan 8.380 nan 0.000 0.519 140 H N -0.285 118.729 119.070 -0.092 0.000 2.470 140 H HA 0.212 4.768 4.556 -0.000 0.000 0.289 140 H C 1.442 176.757 175.328 -0.022 0.000 1.033 140 H CA 0.990 57.020 56.048 -0.030 0.000 1.331 140 H CB -0.507 29.256 29.762 0.001 0.000 1.414 140 H HN 0.086 nan 8.280 nan 0.000 0.545 141 G N 0.427 109.332 108.800 0.175 0.000 2.176 141 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 141 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 141 G C -0.126 174.889 174.900 0.191 0.000 1.024 141 G CA 0.386 45.562 45.100 0.128 0.000 0.755 141 G HN 0.456 nan 8.290 nan 0.000 0.507 142 L N -0.352 121.078 121.223 0.345 0.000 2.421 142 L HA 0.773 5.113 4.340 0.000 0.000 0.263 142 L C 0.840 177.770 176.870 0.100 0.000 1.122 142 L CA -0.287 54.620 54.840 0.112 0.000 0.804 142 L CB 1.405 43.406 42.059 -0.097 0.000 1.150 142 L HN 0.348 nan 8.230 nan 0.000 0.457 143 A N 0.451 123.298 122.820 0.045 0.000 2.386 143 A HA 0.824 5.144 4.320 0.000 0.000 0.308 143 A C 0.286 177.883 177.584 0.021 0.000 1.128 143 A CA 0.028 52.087 52.037 0.037 0.000 0.789 143 A CB 1.029 20.045 19.000 0.027 0.000 1.325 143 A HN 0.939 nan 8.150 nan 0.000 0.437 144 G N 0.685 109.496 108.800 0.018 0.000 2.574 144 G HA2 -0.301 3.659 3.960 0.000 0.000 0.295 144 G HA3 -0.301 3.659 3.960 0.000 0.000 0.295 144 G C 0.392 175.294 174.900 0.003 0.000 1.300 144 G CA 0.887 45.993 45.100 0.010 0.000 0.944 144 G HN 0.797 nan 8.290 nan 0.000 0.551 145 D N 0.169 120.568 120.400 -0.000 0.000 2.172 145 D HA -0.059 4.581 4.640 0.000 0.000 0.196 145 D C 2.776 179.068 176.300 -0.013 0.000 0.999 145 D CA 2.544 56.541 54.000 -0.006 0.000 0.856 145 D CB -0.813 39.987 40.800 -0.001 0.000 0.934 145 D HN 0.863 nan 8.370 nan 0.000 0.453 146 A N 1.041 123.854 122.820 -0.012 0.000 1.873 146 A HA -0.143 4.177 4.320 0.000 0.000 0.218 146 A C 2.347 179.890 177.584 -0.068 0.000 1.193 146 A CA 2.789 54.809 52.037 -0.028 0.000 0.629 146 A CB -0.987 17.997 19.000 -0.028 0.000 0.826 146 A HN 0.267 nan 8.150 nan 0.000 0.447 147 A N -0.210 122.577 122.820 -0.056 0.000 1.851 147 A HA 0.103 4.423 4.320 0.000 0.000 0.216 147 A C 2.586 180.157 177.584 -0.022 0.000 1.195 147 A CA 2.651 54.657 52.037 -0.051 0.000 0.622 147 A CB -1.359 17.682 19.000 0.069 0.000 0.831 147 A HN 1.302 nan 8.150 nan 0.000 0.444 148 A N -0.833 121.981 122.820 -0.010 0.000 1.958 148 A HA -0.257 4.063 4.320 0.000 0.000 0.221 148 A C 2.056 179.601 177.584 -0.065 0.000 1.178 148 A CA 2.100 54.125 52.037 -0.021 0.000 0.642 148 A CB -0.532 18.456 19.000 -0.021 0.000 0.816 148 A HN 0.712 nan 8.150 nan 0.000 0.453 149 E N -0.745 119.409 120.200 -0.077 0.000 2.060 149 E HA 0.027 4.377 4.350 0.000 0.000 0.189 149 E C 2.279 178.794 176.600 -0.142 0.000 0.974 149 E CA 0.670 56.984 56.400 -0.143 0.000 0.808 149 E CB -0.181 29.481 29.700 -0.063 0.000 0.768 149 E HN 0.538 nan 8.360 nan 0.000 0.453 150 A N 1.481 124.286 122.820 -0.025 0.000 1.908 150 A HA -0.220 4.100 4.320 0.000 0.000 0.218 150 A C 1.882 179.519 177.584 0.088 0.000 1.181 150 A CA 1.651 53.731 52.037 0.070 0.000 0.627 150 A CB -0.644 18.291 19.000 -0.108 0.000 0.818 150 A HN 0.227 nan 8.150 nan 0.000 0.445 151 N N 0.447 119.173 118.700 0.043 0.000 2.120 151 N HA -0.154 4.586 4.740 0.000 0.000 0.188 151 N C 2.100 177.631 175.510 0.035 0.000 1.024 151 N CA 1.812 54.917 53.050 0.092 0.000 0.852 151 N CB -0.528 38.017 38.487 0.097 0.000 1.003 151 N HN 0.647 nan 8.380 nan 0.000 0.424 152 S N -0.124 115.518 115.700 -0.096 0.000 2.383 152 S HA -0.174 4.296 4.470 0.000 0.000 0.229 152 S C 1.869 176.409 174.600 -0.100 0.000 1.030 152 S CA 0.923 59.020 58.200 -0.173 0.000 1.002 152 S CB -0.569 62.419 63.200 -0.354 0.000 0.829 152 S HN 0.319 nan 8.310 nan 0.000 0.467 153 Y N 1.109 121.447 120.300 0.063 0.000 2.243 153 Y HA 0.216 4.766 4.550 -0.000 0.000 0.293 153 Y C 2.426 178.435 175.900 0.181 0.000 1.124 153 Y CA 0.080 58.234 58.100 0.091 0.000 1.159 153 Y CB -0.866 37.618 38.460 0.040 0.000 1.008 153 Y HN 0.198 nan 8.280 nan 0.000 0.527 154 L N 0.394 121.801 121.223 0.306 0.000 2.043 154 L HA -0.245 4.095 4.340 0.000 0.000 0.212 154 L C 1.840 178.840 176.870 0.217 0.000 1.075 154 L CA 1.780 56.769 54.840 0.248 0.000 0.752 154 L CB -1.215 40.969 42.059 0.208 0.000 0.891 154 L HN 0.247 nan 8.230 nan 0.000 0.432 155 D N -2.165 118.345 120.400 0.185 0.000 2.183 155 D HA -0.221 4.419 4.640 0.000 0.000 0.203 155 D C 2.097 178.513 176.300 0.193 0.000 0.969 155 D CA 0.849 54.941 54.000 0.153 0.000 0.842 155 D CB -0.065 40.800 40.800 0.108 0.000 0.957 155 D HN 0.346 nan 8.370 nan 0.000 0.484 156 Y N 2.049 122.408 120.300 0.098 0.000 2.097 156 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 156 Y C 2.346 178.318 175.900 0.120 0.000 1.152 156 Y CA 1.939 60.101 58.100 0.104 0.000 1.136 156 Y CB -0.444 38.100 38.460 0.141 0.000 0.975 156 Y HN -0.049 nan 8.280 nan 0.000 0.498 157 A N 0.673 123.686 122.820 0.322 0.000 1.884 157 A HA -0.285 4.035 4.320 0.000 0.000 0.219 157 A C 2.297 179.948 177.584 0.111 0.000 1.197 157 A CA 2.519 54.696 52.037 0.232 0.000 0.637 157 A CB -1.400 17.816 19.000 0.360 0.000 0.827 157 A HN 0.615 nan 8.150 nan 0.000 0.450 158 I N -0.059 120.575 120.570 0.106 0.000 2.194 158 I HA -0.312 3.858 4.170 0.000 0.000 0.246 158 I C 2.295 178.424 176.117 0.020 0.000 1.093 158 I CA 1.468 62.806 61.300 0.063 0.000 1.355 158 I CB -0.492 37.553 38.000 0.074 0.000 1.046 158 I HN 0.388 nan 8.210 nan 0.000 0.413 159 N N 0.819 119.513 118.700 -0.010 0.000 2.223 159 N HA -0.132 4.608 4.740 0.000 0.000 0.185 159 N C 1.864 177.311 175.510 -0.106 0.000 1.016 159 N CA 1.564 54.579 53.050 -0.057 0.000 0.863 159 N CB -0.106 38.337 38.487 -0.074 0.000 0.983 159 N HN 0.376 nan 8.380 nan 0.000 0.429 160 A N 0.520 123.243 122.820 -0.162 0.000 2.014 160 A HA 0.041 4.361 4.320 0.000 0.000 0.218 160 A C 1.918 179.462 177.584 -0.067 0.000 1.163 160 A CA 0.679 52.618 52.037 -0.163 0.000 0.652 160 A CB -0.181 18.695 19.000 -0.207 0.000 0.808 160 A HN 0.205 nan 8.150 nan 0.000 0.449 161 L N 0.539 121.747 121.223 -0.026 0.000 2.741 161 L HA 0.129 4.469 4.340 0.000 0.000 0.237 161 L C 0.949 177.815 176.870 -0.006 0.000 1.178 161 L CA 0.009 54.847 54.840 -0.004 0.000 0.973 161 L CB 0.076 42.151 42.059 0.027 0.000 1.255 161 L HN 0.492 nan 8.230 nan 0.000 0.498 162 S N 0.000 115.692 115.700 -0.013 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 162 S CB 0.000 63.204 63.200 0.007 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517