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 1vox_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N 0.891 121.401 120.500 0.017 0.000 2.606 3 R HA 0.386 4.726 4.340 0.000 0.000 0.276 3 R C 0.509 176.816 176.300 0.011 0.000 1.416 3 R CA 0.388 56.496 56.100 0.014 0.000 1.064 3 R CB -0.611 29.695 30.300 0.011 0.000 1.117 3 R HN 0.641 nan 8.270 nan 0.000 0.543 4 I N -0.614 119.962 120.570 0.010 0.000 4.456 4 I HA 0.251 4.421 4.170 0.000 0.000 0.329 4 I C 1.035 177.153 176.117 0.002 0.000 1.313 4 I CA 0.245 61.549 61.300 0.006 0.000 1.205 4 I CB 0.505 38.508 38.000 0.004 0.000 1.179 4 I HN 0.574 nan 8.210 nan 0.000 0.419 5 A N 0.806 123.630 122.820 0.006 0.000 1.958 5 A HA 0.768 5.088 4.320 0.000 0.000 0.185 5 A C 0.500 178.089 177.584 0.008 0.000 1.833 5 A CA 0.385 52.425 52.037 0.005 0.000 1.630 5 A CB -0.386 18.617 19.000 0.005 0.000 1.437 5 A HN 0.122 nan 8.150 nan 0.000 0.732 6 G N -0.109 108.699 108.800 0.013 0.000 2.544 6 G HA2 0.603 4.563 3.960 0.000 0.000 0.313 6 G HA3 0.603 4.563 3.960 0.000 0.000 0.313 6 G C 0.344 175.251 174.900 0.012 0.000 1.316 6 G CA 0.294 45.401 45.100 0.011 0.000 0.944 6 G HN 1.910 nan 8.290 nan 0.000 0.489 7 V N -1.397 118.520 119.914 0.006 0.000 4.374 7 V HA -0.196 3.924 4.120 0.000 0.000 0.218 7 V C -0.368 175.735 176.094 0.015 0.000 0.599 7 V CA 1.206 63.509 62.300 0.005 0.000 0.843 7 V CB -1.988 29.831 31.823 -0.007 0.000 0.841 7 V HN 0.654 nan 8.190 nan 0.000 1.012 8 E N 0.945 121.158 120.200 0.022 0.000 2.081 8 E HA 0.703 5.053 4.350 0.000 0.000 0.276 8 E C 0.204 176.823 176.600 0.032 0.000 0.950 8 E CA -0.536 55.884 56.400 0.033 0.000 0.776 8 E CB 1.404 31.126 29.700 0.036 0.000 1.094 8 E HN 0.784 nan 8.360 nan 0.000 0.402 9 I N 3.777 124.370 120.570 0.038 0.000 2.931 9 I HA 0.153 4.323 4.170 0.000 0.000 0.322 9 I C -2.212 173.936 176.117 0.053 0.000 1.446 9 I CA -1.428 59.894 61.300 0.037 0.000 0.825 9 I CB 1.033 39.049 38.000 0.027 0.000 2.195 9 I HN 0.066 nan 8.210 nan 0.000 0.608 10 P HA 0.472 nan 4.420 nan 0.000 0.280 10 P C -0.475 176.863 177.300 0.064 0.000 1.244 10 P CA -0.057 63.104 63.100 0.102 0.000 0.784 10 P CB 1.944 33.725 31.700 0.135 0.000 0.913 11 R N 1.266 121.799 120.500 0.055 0.000 2.921 11 R HA 0.235 4.575 4.340 0.000 0.000 0.268 11 R C -0.411 175.888 176.300 -0.001 0.000 1.008 11 R CA -0.798 55.313 56.100 0.018 0.000 0.876 11 R CB 0.524 30.836 30.300 0.019 0.000 1.395 11 R HN 0.464 nan 8.270 nan 0.000 0.443 12 N N 1.112 119.806 118.700 -0.010 0.000 2.780 12 N HA -0.169 4.571 4.740 0.000 0.000 0.248 12 N C -1.238 174.247 175.510 -0.041 0.000 1.102 12 N CA 1.889 54.929 53.050 -0.017 0.000 0.697 12 N CB -0.272 38.214 38.487 -0.003 0.000 1.028 12 N HN 0.509 nan 8.380 nan 0.000 0.554 13 K N -0.888 119.477 120.400 -0.059 0.000 2.644 13 K HA 0.315 4.635 4.320 0.000 0.000 0.284 13 K C -0.608 175.945 176.600 -0.077 0.000 1.023 13 K CA -0.763 55.472 56.287 -0.085 0.000 0.809 13 K CB 0.789 33.195 32.500 -0.157 0.000 1.504 13 K HN -0.068 nan 8.250 nan 0.000 0.365 14 R N 0.511 120.959 120.500 -0.086 0.000 2.726 14 R HA 0.109 4.449 4.340 0.000 0.000 0.272 14 R C 1.119 177.377 176.300 -0.069 0.000 1.097 14 R CA 0.049 56.111 56.100 -0.064 0.000 1.198 14 R CB 0.330 30.595 30.300 -0.058 0.000 1.114 14 R HN 0.438 nan 8.270 nan 0.000 0.550 15 V N 1.322 121.211 119.914 -0.042 0.000 2.488 15 V HA -0.226 3.894 4.120 0.000 0.000 0.246 15 V C 1.854 177.933 176.094 -0.025 0.000 1.046 15 V CA 2.111 64.394 62.300 -0.028 0.000 1.053 15 V CB -0.829 30.988 31.823 -0.009 0.000 0.679 15 V HN 0.822 nan 8.190 nan 0.000 0.458 16 D N 0.940 121.324 120.400 -0.025 0.000 2.149 16 D HA -0.223 4.417 4.640 0.000 0.000 0.194 16 D C 1.790 178.077 176.300 -0.021 0.000 1.001 16 D CA 1.913 55.904 54.000 -0.015 0.000 0.849 16 D CB -0.631 40.160 40.800 -0.016 0.000 0.939 16 D HN 0.285 nan 8.370 nan 0.000 0.449 17 V N 0.947 120.816 119.914 -0.076 0.000 2.270 17 V HA -0.179 3.941 4.120 0.000 0.000 0.245 17 V C 2.806 178.829 176.094 -0.118 0.000 1.043 17 V CA 1.721 63.929 62.300 -0.153 0.000 1.014 17 V CB -1.158 30.457 31.823 -0.347 0.000 0.645 17 V HN 0.456 nan 8.190 nan 0.000 0.447 18 A N -0.020 122.732 122.820 -0.113 0.000 1.997 18 A HA -0.203 4.117 4.320 0.000 0.000 0.221 18 A C 2.141 179.788 177.584 0.105 0.000 1.172 18 A CA 1.938 53.981 52.037 0.011 0.000 0.645 18 A CB -0.602 18.396 19.000 -0.004 0.000 0.813 18 A HN 0.515 nan 8.150 nan 0.000 0.454 19 L N -1.036 120.229 121.223 0.069 0.000 1.908 19 L HA -0.213 4.127 4.340 0.000 0.000 0.227 19 L C 2.708 179.640 176.870 0.103 0.000 1.087 19 L CA 2.104 56.988 54.840 0.072 0.000 0.797 19 L CB -1.373 40.717 42.059 0.051 0.000 0.893 19 L HN 0.329 nan 8.230 nan 0.000 0.432 20 T N -1.774 112.848 114.554 0.112 0.000 2.918 20 T HA -0.228 4.122 4.350 0.000 0.000 0.271 20 T C 0.995 175.782 174.700 0.144 0.000 1.104 20 T CA 0.919 63.083 62.100 0.106 0.000 1.114 20 T CB -0.441 68.490 68.868 0.104 0.000 0.855 20 T HN 0.138 nan 8.240 nan 0.000 0.518 21 Y N 1.561 121.869 120.300 0.013 0.000 2.981 21 Y HA 0.347 4.897 4.550 0.000 0.000 0.378 21 Y C 0.278 176.196 175.900 0.031 0.000 1.047 21 Y CA -0.859 57.254 58.100 0.021 0.000 1.698 21 Y CB -1.082 37.389 38.460 0.018 0.000 1.780 21 Y HN 0.236 nan 8.280 nan 0.000 0.452 22 I N -1.717 118.895 120.570 0.071 0.000 2.827 22 I HA 0.011 4.181 4.170 0.000 0.000 0.298 22 I C 0.266 176.419 176.117 0.059 0.000 1.235 22 I CA -1.202 60.140 61.300 0.070 0.000 1.021 22 I CB 1.550 39.593 38.000 0.073 0.000 1.259 22 I HN -0.154 nan 8.210 nan 0.000 0.427 23 Y N 3.660 123.946 120.300 -0.023 0.000 2.348 23 Y HA -0.175 4.375 4.550 0.000 0.000 0.285 23 Y C 1.639 177.532 175.900 -0.011 0.000 1.173 23 Y CA 2.167 60.253 58.100 -0.024 0.000 1.263 23 Y CB 0.119 38.567 38.460 -0.020 0.000 0.974 23 Y HN 0.632 nan 8.280 nan 0.000 0.547 24 G N -0.897 107.826 108.800 -0.128 0.000 2.743 24 G HA2 0.146 4.106 3.960 0.000 0.000 0.206 24 G HA3 0.146 4.106 3.960 0.000 0.000 0.206 24 G C 0.416 175.248 174.900 -0.113 0.000 1.115 24 G CA -0.176 44.811 45.100 -0.188 0.000 0.782 24 G HN 0.214 nan 8.290 nan 0.000 0.524 25 I N 1.386 121.924 120.570 -0.055 0.000 2.529 25 I HA 0.458 4.628 4.170 0.000 0.000 0.284 25 I C 1.192 177.294 176.117 -0.027 0.000 1.082 25 I CA -0.079 61.205 61.300 -0.025 0.000 1.406 25 I CB 1.644 39.651 38.000 0.011 0.000 1.405 25 I HN 0.123 nan 8.210 nan 0.000 0.548 26 G N 4.310 113.100 108.800 -0.015 0.000 3.244 26 G HA2 0.184 4.144 3.960 0.000 0.000 0.197 26 G HA3 0.184 4.144 3.960 0.000 0.000 0.197 26 G C 0.615 175.522 174.900 0.012 0.000 1.531 26 G CA 0.003 45.098 45.100 -0.009 0.000 0.747 26 G HN 0.423 nan 8.290 nan 0.000 0.763 27 K N -0.097 120.310 120.400 0.012 0.000 2.157 27 K HA 0.287 4.607 4.320 0.000 0.000 0.207 27 K C 2.318 178.932 176.600 0.023 0.000 1.030 27 K CA 0.833 57.131 56.287 0.019 0.000 0.965 27 K CB -0.397 32.113 32.500 0.017 0.000 0.877 27 K HN 0.271 nan 8.250 nan 0.000 0.460 28 A N 1.601 124.435 122.820 0.023 0.000 2.263 28 A HA -0.024 4.296 4.320 0.000 0.000 0.205 28 A C 1.479 179.082 177.584 0.031 0.000 1.226 28 A CA 0.724 52.779 52.037 0.030 0.000 0.810 28 A CB -0.295 18.726 19.000 0.035 0.000 0.784 28 A HN 0.307 nan 8.150 nan 0.000 0.486 29 R N -2.238 118.277 120.500 0.025 0.000 2.573 29 R HA 0.279 4.619 4.340 0.000 0.000 0.224 29 R C 1.913 178.229 176.300 0.027 0.000 0.904 29 R CA 0.641 56.752 56.100 0.018 0.000 0.995 29 R CB 0.015 30.315 30.300 -0.000 0.000 1.430 29 R HN 0.378 nan 8.270 nan 0.000 0.631 30 A N 2.094 124.932 122.820 0.030 0.000 2.010 30 A HA -0.119 4.201 4.320 0.000 0.000 0.204 30 A C 1.767 179.375 177.584 0.040 0.000 1.364 30 A CA 1.186 53.246 52.037 0.037 0.000 0.622 30 A CB -0.472 18.552 19.000 0.040 0.000 0.983 30 A HN 0.126 nan 8.150 nan 0.000 0.491 31 K N -0.291 120.129 120.400 0.034 0.000 2.209 31 K HA -0.156 4.164 4.320 0.000 0.000 0.204 31 K C 1.924 178.544 176.600 0.033 0.000 1.048 31 K CA 1.509 57.813 56.287 0.029 0.000 0.940 31 K CB -0.124 32.388 32.500 0.020 0.000 0.729 31 K HN 0.627 nan 8.250 nan 0.000 0.451 32 E N -0.175 120.048 120.200 0.038 0.000 2.160 32 E HA -0.204 4.146 4.350 0.000 0.000 0.195 32 E C 1.576 178.216 176.600 0.067 0.000 0.991 32 E CA 1.018 57.443 56.400 0.042 0.000 0.810 32 E CB -0.027 29.699 29.700 0.044 0.000 0.742 32 E HN 0.459 nan 8.360 nan 0.000 0.466 33 A N 0.612 123.492 122.820 0.100 0.000 1.930 33 A HA -0.068 4.252 4.320 0.000 0.000 0.215 33 A C 2.112 179.767 177.584 0.119 0.000 1.176 33 A CA 0.531 52.691 52.037 0.204 0.000 0.632 33 A CB -0.440 18.693 19.000 0.221 0.000 0.819 33 A HN 0.235 nan 8.150 nan 0.000 0.445 34 L N -0.382 120.879 121.223 0.064 0.000 2.013 34 L HA -0.270 4.070 4.340 0.000 0.000 0.212 34 L C 2.686 179.545 176.870 -0.018 0.000 1.073 34 L CA 1.938 56.793 54.840 0.024 0.000 0.753 34 L CB -0.617 41.452 42.059 0.017 0.000 0.890 34 L HN 0.493 nan 8.230 nan 0.000 0.432 35 E N 1.038 121.227 120.200 -0.019 0.000 2.021 35 E HA -0.238 4.112 4.350 0.000 0.000 0.200 35 E C 2.010 178.551 176.600 -0.099 0.000 1.015 35 E CA 1.620 57.994 56.400 -0.043 0.000 0.824 35 E CB -0.140 29.545 29.700 -0.026 0.000 0.762 35 E HN 0.121 nan 8.360 nan 0.000 0.454 36 K N -0.488 119.826 120.400 -0.143 0.000 2.442 36 K HA -0.074 4.246 4.320 0.000 0.000 0.200 36 K C 1.208 177.548 176.600 -0.434 0.000 1.045 36 K CA 1.511 57.606 56.287 -0.321 0.000 0.937 36 K CB -0.239 31.972 32.500 -0.482 0.000 0.757 36 K HN 0.260 nan 8.250 nan 0.000 0.474 37 T N -0.856 113.535 114.554 -0.272 0.000 3.091 37 T HA 0.181 4.531 4.350 0.000 0.000 0.277 37 T C 0.569 175.210 174.700 -0.099 0.000 0.996 37 T CA 0.184 62.166 62.100 -0.196 0.000 0.897 37 T CB 0.835 69.646 68.868 -0.095 0.000 1.109 37 T HN 0.315 nan 8.240 nan 0.000 0.534 38 G N 2.574 111.320 108.800 -0.089 0.000 2.386 38 G HA2 -0.235 3.725 3.960 0.000 0.000 0.295 38 G HA3 -0.235 3.725 3.960 0.000 0.000 0.295 38 G C -0.185 174.693 174.900 -0.035 0.000 0.979 38 G CA 0.117 45.184 45.100 -0.056 0.000 1.193 38 G HN 0.635 nan 8.290 nan 0.000 0.508 39 I N -0.230 120.324 120.570 -0.026 0.000 2.730 39 I HA 0.353 4.523 4.170 0.000 0.000 0.298 39 I C 0.125 176.236 176.117 -0.010 0.000 1.089 39 I CA -1.226 60.066 61.300 -0.014 0.000 1.041 39 I CB 1.983 39.981 38.000 -0.004 0.000 1.235 39 I HN 0.209 nan 8.210 nan 0.000 0.423 40 N N 5.087 123.782 118.700 -0.009 0.000 2.524 40 N HA 0.301 5.041 4.740 0.000 0.000 0.283 40 N C -2.092 173.415 175.510 -0.006 0.000 1.142 40 N CA -1.564 51.481 53.050 -0.008 0.000 0.984 40 N CB 2.234 40.715 38.487 -0.009 0.000 1.155 40 N HN 0.244 nan 8.380 nan 0.000 0.467 41 P HA 0.013 nan 4.420 nan 0.000 0.219 41 P C -0.037 177.256 177.300 -0.012 0.000 1.150 41 P CA 0.921 64.018 63.100 -0.006 0.000 0.814 41 P CB 0.091 31.789 31.700 -0.004 0.000 0.787 42 A N 0.114 122.927 122.820 -0.012 0.000 2.711 42 A HA 0.222 4.542 4.320 0.000 0.000 0.242 42 A C 0.668 178.243 177.584 -0.015 0.000 1.607 42 A CA 0.334 52.363 52.037 -0.015 0.000 1.370 42 A CB -1.667 17.325 19.000 -0.012 0.000 0.934 42 A HN 0.261 nan 8.150 nan 0.000 0.628 43 T N -3.040 111.505 114.554 -0.015 0.000 2.938 43 T HA 0.729 5.079 4.350 0.000 0.000 0.285 43 T C -0.212 174.477 174.700 -0.018 0.000 1.028 43 T CA -0.943 61.148 62.100 -0.014 0.000 1.005 43 T CB 1.380 70.243 68.868 -0.009 0.000 1.157 43 T HN 0.249 nan 8.240 nan 0.000 0.550 44 R N 0.000 120.491 120.500 -0.015 0.000 2.486 44 R HA 0.640 4.980 4.340 0.000 0.000 0.286 44 R C 0.899 177.191 176.300 -0.013 0.000 0.999 44 R CA -0.593 55.496 56.100 -0.017 0.000 0.993 44 R CB 0.778 31.069 30.300 -0.014 0.000 1.084 44 R HN 0.573 nan 8.270 nan 0.000 0.487 45 V N 4.089 123.993 119.914 -0.016 0.000 2.256 45 V HA -0.179 3.941 4.120 0.000 0.000 0.240 45 V C 2.137 178.229 176.094 -0.003 0.000 1.036 45 V CA 1.633 63.927 62.300 -0.009 0.000 1.008 45 V CB -0.581 31.235 31.823 -0.011 0.000 0.648 45 V HN 0.812 nan 8.190 nan 0.000 0.453 46 K N 1.089 121.486 120.400 -0.004 0.000 2.074 46 K HA -0.316 4.004 4.320 0.000 0.000 0.209 46 K C 1.806 178.405 176.600 -0.001 0.000 1.048 46 K CA 2.382 58.669 56.287 -0.001 0.000 0.926 46 K CB -1.360 31.139 32.500 -0.002 0.000 0.713 46 K HN 0.539 nan 8.250 nan 0.000 0.444 47 D N 1.515 121.913 120.400 -0.003 0.000 2.158 47 D HA -0.149 4.491 4.640 0.000 0.000 0.197 47 D C 0.456 176.755 176.300 -0.001 0.000 0.995 47 D CA 0.542 54.540 54.000 -0.003 0.000 0.846 47 D CB -0.057 40.740 40.800 -0.005 0.000 0.941 47 D HN 0.272 nan 8.370 nan 0.000 0.456 48 L N 2.621 123.844 121.223 -0.000 0.000 2.699 48 L HA 0.012 4.352 4.340 0.000 0.000 0.283 48 L C 0.779 177.651 176.870 0.004 0.000 1.166 48 L CA -0.297 54.545 54.840 0.002 0.000 1.043 48 L CB -0.176 41.886 42.059 0.005 0.000 1.369 48 L HN -0.098 nan 8.230 nan 0.000 0.462 49 T N 0.219 114.774 114.554 0.003 0.000 2.663 49 T HA -0.097 4.253 4.350 0.000 0.000 0.325 49 T C 1.307 176.010 174.700 0.005 0.000 1.059 49 T CA -0.420 61.682 62.100 0.003 0.000 1.039 49 T CB 0.816 69.686 68.868 0.002 0.000 0.996 49 T HN 0.590 nan 8.240 nan 0.000 0.539 50 E N 0.842 121.045 120.200 0.005 0.000 2.147 50 E HA -0.213 4.137 4.350 0.000 0.000 0.199 50 E C 2.162 178.766 176.600 0.007 0.000 1.005 50 E CA 1.755 58.159 56.400 0.006 0.000 0.810 50 E CB -0.817 28.886 29.700 0.005 0.000 0.736 50 E HN 0.680 nan 8.360 nan 0.000 0.460 51 A N 0.596 123.419 122.820 0.005 0.000 1.869 51 A HA -0.325 3.995 4.320 0.000 0.000 0.218 51 A C 2.130 179.718 177.584 0.008 0.000 1.203 51 A CA 2.343 54.383 52.037 0.005 0.000 0.638 51 A CB -0.959 18.043 19.000 0.003 0.000 0.831 51 A HN 0.387 nan 8.150 nan 0.000 0.450 52 E N -0.479 119.726 120.200 0.008 0.000 2.110 52 E HA -0.073 4.277 4.350 0.000 0.000 0.193 52 E C 1.858 178.469 176.600 0.018 0.000 0.988 52 E CA 1.094 57.501 56.400 0.011 0.000 0.804 52 E CB -0.400 29.305 29.700 0.009 0.000 0.745 52 E HN 0.371 nan 8.360 nan 0.000 0.458 53 V N 0.498 120.421 119.914 0.015 0.000 2.490 53 V HA -0.242 3.878 4.120 0.000 0.000 0.250 53 V C 2.155 178.261 176.094 0.019 0.000 1.061 53 V CA 1.243 63.553 62.300 0.017 0.000 1.064 53 V CB -0.517 31.313 31.823 0.012 0.000 0.670 53 V HN 0.153 nan 8.190 nan 0.000 0.461 54 V N 0.098 120.023 119.914 0.018 0.000 2.255 54 V HA -0.260 3.860 4.120 0.000 0.000 0.247 54 V C 2.700 178.814 176.094 0.033 0.000 1.051 54 V CA 1.974 64.286 62.300 0.020 0.000 1.018 54 V CB -0.835 30.997 31.823 0.015 0.000 0.641 54 V HN 0.462 nan 8.190 nan 0.000 0.445 55 R N 0.259 120.783 120.500 0.040 0.000 2.133 55 R HA -0.196 4.144 4.340 0.000 0.000 0.247 55 R C 2.174 178.543 176.300 0.114 0.000 1.151 55 R CA 1.874 58.016 56.100 0.069 0.000 0.971 55 R CB -0.921 29.410 30.300 0.052 0.000 0.866 55 R HN 0.560 nan 8.270 nan 0.000 0.447 56 L N -0.778 120.491 121.223 0.076 0.000 2.095 56 L HA 0.081 4.421 4.340 0.000 0.000 0.204 56 L C 2.679 179.555 176.870 0.010 0.000 1.080 56 L CA 0.830 55.702 54.840 0.054 0.000 0.759 56 L CB -0.611 41.468 42.059 0.034 0.000 0.914 56 L HN 0.001 nan 8.230 nan 0.000 0.439 57 R N 0.443 120.951 120.500 0.013 0.000 2.200 57 R HA -0.160 4.180 4.340 0.000 0.000 0.234 57 R C 1.756 178.052 176.300 -0.006 0.000 1.127 57 R CA 1.561 57.661 56.100 -0.000 0.000 0.989 57 R CB 0.117 30.421 30.300 0.006 0.000 0.869 57 R HN 0.567 nan 8.270 nan 0.000 0.459 58 E N -1.853 118.354 120.200 0.012 0.000 2.307 58 E HA -0.073 4.277 4.350 0.000 0.000 0.192 58 E C 1.394 177.999 176.600 0.009 0.000 0.967 58 E CA 0.223 56.631 56.400 0.013 0.000 1.042 58 E CB -0.477 29.244 29.700 0.035 0.000 1.126 58 E HN 0.173 nan 8.360 nan 0.000 0.484 59 Y N 2.772 123.048 120.300 -0.040 0.000 2.049 59 Y HA -0.254 4.296 4.550 0.000 0.000 0.277 59 Y C 2.149 178.009 175.900 -0.066 0.000 1.143 59 Y CA 1.525 59.593 58.100 -0.054 0.000 1.115 59 Y CB -0.707 37.725 38.460 -0.046 0.000 0.975 59 Y HN -0.187 nan 8.280 nan 0.000 0.487 60 V N 1.340 120.965 119.914 -0.482 0.000 2.255 60 V HA -0.311 3.809 4.120 0.000 0.000 0.247 60 V C 2.262 178.151 176.094 -0.342 0.000 1.051 60 V CA 2.403 64.390 62.300 -0.521 0.000 1.018 60 V CB -0.811 30.906 31.823 -0.178 0.000 0.641 60 V HN 0.460 nan 8.190 nan 0.000 0.445 61 E N 0.093 120.178 120.200 -0.191 0.000 2.331 61 E HA -0.209 4.141 4.350 0.000 0.000 0.199 61 E C 1.323 177.828 176.600 -0.158 0.000 1.008 61 E CA 0.569 56.890 56.400 -0.131 0.000 0.843 61 E CB -0.424 29.233 29.700 -0.071 0.000 0.761 61 E HN 0.661 nan 8.360 nan 0.000 0.507 62 N N 1.484 120.049 118.700 -0.225 0.000 3.210 62 N HA -0.031 4.709 4.740 0.000 0.000 0.314 62 N C -0.572 174.741 175.510 -0.328 0.000 1.291 62 N CA -0.165 52.749 53.050 -0.227 0.000 1.202 62 N CB 0.268 38.636 38.487 -0.199 0.000 1.475 62 N HN -0.080 nan 8.380 nan 0.000 0.554 63 T N -0.391 114.003 114.554 -0.266 0.000 2.944 63 T HA 0.242 4.592 4.350 0.000 0.000 0.284 63 T C 0.404 175.010 174.700 -0.158 0.000 1.010 63 T CA -0.661 61.267 62.100 -0.287 0.000 1.025 63 T CB 0.742 69.512 68.868 -0.163 0.000 1.079 63 T HN 0.211 nan 8.240 nan 0.000 0.516 64 W N 1.207 122.483 121.300 -0.039 0.000 1.678 64 W HA 0.363 5.023 4.660 0.000 0.000 0.534 64 W C 0.660 177.168 176.519 -0.019 0.000 2.110 64 W CA -0.480 56.850 57.345 -0.024 0.000 2.377 64 W CB -0.221 29.228 29.460 -0.019 0.000 2.106 64 W HN 0.454 nan 8.180 nan 0.000 0.814 65 K N 1.333 121.903 120.400 0.283 0.000 2.237 65 K HA 0.327 4.647 4.320 0.000 0.000 0.283 65 K C -1.011 175.662 176.600 0.123 0.000 1.080 65 K CA 0.547 56.916 56.287 0.138 0.000 0.965 65 K CB -0.833 31.714 32.500 0.079 0.000 1.098 65 K HN 0.245 nan 8.250 nan 0.000 0.434 66 L N 2.377 123.661 121.223 0.101 0.000 2.540 66 L HA 0.262 4.602 4.340 0.000 0.000 0.256 66 L C 0.718 177.637 176.870 0.081 0.000 1.001 66 L CA -0.896 53.994 54.840 0.083 0.000 0.843 66 L CB 1.677 43.784 42.059 0.080 0.000 1.436 66 L HN 0.600 nan 8.230 nan 0.000 0.410 67 E N 1.246 121.506 120.200 0.100 0.000 3.848 67 E HA -0.347 4.003 4.350 0.000 0.000 0.326 67 E C 1.250 177.951 176.600 0.168 0.000 1.382 67 E CA 2.633 59.151 56.400 0.196 0.000 1.859 67 E CB -1.037 28.756 29.700 0.156 0.000 1.665 67 E HN 1.039 nan 8.360 nan 0.000 0.299 68 G N 0.447 109.309 108.800 0.104 0.000 2.464 68 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 68 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 68 G C 1.467 176.395 174.900 0.046 0.000 1.138 68 G CA 1.063 46.200 45.100 0.063 0.000 0.793 68 G HN 0.511 nan 8.290 nan 0.000 0.539 69 E N -0.409 119.821 120.200 0.052 0.000 2.340 69 E HA 0.194 4.544 4.350 0.000 0.000 0.198 69 E C 2.004 178.632 176.600 0.048 0.000 0.961 69 E CA -0.353 56.073 56.400 0.043 0.000 0.905 69 E CB -0.011 29.715 29.700 0.044 0.000 0.884 69 E HN 0.300 nan 8.360 nan 0.000 0.491 70 L N 1.479 122.739 121.223 0.063 0.000 2.642 70 L HA -0.001 4.339 4.340 0.000 0.000 0.236 70 L C 1.454 178.354 176.870 0.051 0.000 1.169 70 L CA 0.413 55.289 54.840 0.060 0.000 0.851 70 L CB -0.085 42.019 42.059 0.075 0.000 0.968 70 L HN 0.082 nan 8.230 nan 0.000 0.453 71 R N -0.377 120.150 120.500 0.044 0.000 2.343 71 R HA 0.025 4.365 4.340 0.000 0.000 0.202 71 R C 1.115 177.423 176.300 0.015 0.000 1.023 71 R CA 0.567 56.683 56.100 0.025 0.000 1.084 71 R CB -0.135 30.173 30.300 0.013 0.000 0.956 71 R HN 0.263 nan 8.270 nan 0.000 0.478 72 A N 0.544 123.375 122.820 0.018 0.000 2.589 72 A HA 0.110 4.430 4.320 0.000 0.000 0.283 72 A C 0.876 178.465 177.584 0.008 0.000 1.187 72 A CA -0.270 51.773 52.037 0.011 0.000 0.957 72 A CB 0.441 19.448 19.000 0.013 0.000 1.175 72 A HN 0.282 nan 8.150 nan 0.000 0.532 73 E N -0.783 119.423 120.200 0.011 0.000 2.671 73 E HA 0.080 4.430 4.350 0.000 0.000 0.204 73 E C 0.498 177.102 176.600 0.006 0.000 0.940 73 E CA 0.422 56.825 56.400 0.005 0.000 1.328 73 E CB 0.512 30.216 29.700 0.006 0.000 1.214 73 E HN 0.115 nan 8.360 nan 0.000 0.624 74 V N 1.040 120.961 119.914 0.013 0.000 2.370 74 V HA -0.282 3.838 4.120 0.000 0.000 0.252 74 V C 2.247 178.339 176.094 -0.002 0.000 1.068 74 V CA 2.481 64.791 62.300 0.016 0.000 1.061 74 V CB -0.521 31.312 31.823 0.016 0.000 0.656 74 V HN 0.407 nan 8.190 nan 0.000 0.455 75 A N -1.121 121.691 122.820 -0.014 0.000 2.085 75 A HA 0.448 4.768 4.320 0.000 0.000 0.208 75 A C 2.267 179.828 177.584 -0.038 0.000 1.191 75 A CA 0.968 52.986 52.037 -0.032 0.000 0.799 75 A CB -0.349 18.630 19.000 -0.036 0.000 0.877 75 A HN 0.481 nan 8.150 nan 0.000 0.473 76 A N 0.860 123.665 122.820 -0.025 0.000 1.978 76 A HA -0.202 4.118 4.320 0.000 0.000 0.220 76 A C 1.755 179.325 177.584 -0.023 0.000 1.170 76 A CA 1.614 53.637 52.037 -0.023 0.000 0.636 76 A CB -0.685 18.307 19.000 -0.014 0.000 0.810 76 A HN 0.508 nan 8.150 nan 0.000 0.448 77 N N -0.369 118.319 118.700 -0.019 0.000 2.430 77 N HA -0.101 4.639 4.740 0.000 0.000 0.186 77 N C 1.120 176.617 175.510 -0.021 0.000 1.032 77 N CA 1.551 54.591 53.050 -0.016 0.000 0.893 77 N CB -0.143 38.339 38.487 -0.009 0.000 0.957 77 N HN 0.664 nan 8.380 nan 0.000 0.442 78 I N -0.928 119.617 120.570 -0.042 0.000 4.439 78 I HA 0.024 4.194 4.170 0.000 0.000 0.331 78 I C 1.822 177.872 176.117 -0.112 0.000 1.345 78 I CA -0.152 61.106 61.300 -0.070 0.000 1.193 78 I CB 0.262 38.201 38.000 -0.102 0.000 1.221 78 I HN -0.150 nan 8.210 nan 0.000 0.429 79 K N 2.839 123.191 120.400 -0.080 0.000 2.113 79 K HA -0.170 4.150 4.320 0.000 0.000 0.208 79 K C 1.986 178.561 176.600 -0.042 0.000 1.047 79 K CA 1.558 57.800 56.287 -0.074 0.000 0.928 79 K CB 0.058 32.533 32.500 -0.043 0.000 0.716 79 K HN 0.280 nan 8.250 nan 0.000 0.446 80 R N 1.359 121.852 120.500 -0.013 0.000 2.335 80 R HA 0.012 4.352 4.340 0.000 0.000 0.223 80 R C 0.672 177.014 176.300 0.070 0.000 0.940 80 R CA 0.283 56.396 56.100 0.022 0.000 1.086 80 R CB -0.380 29.929 30.300 0.015 0.000 1.073 80 R HN 0.353 nan 8.270 nan 0.000 0.504 81 L N -4.258 117.029 121.223 0.107 0.000 3.293 81 L HA 0.469 4.809 4.340 0.000 0.000 0.345 81 L C 0.375 178.051 176.870 1.343 0.000 1.311 81 L CA -0.401 54.635 54.840 0.326 0.000 0.846 81 L CB 0.947 43.110 42.059 0.174 0.000 1.293 81 L HN -0.156 nan 8.230 nan 0.000 0.601 82 M N -0.478 119.173 119.600 0.086 0.000 2.818 82 M HA 0.270 4.750 4.480 0.000 0.000 0.207 82 M C 0.729 178.489 176.300 2.434 0.000 1.874 82 M CA 1.024 53.040 55.300 -5.473 0.000 1.238 82 M CB 0.229 31.907 32.600 -1.537 0.000 1.287 82 M HN 0.352 nan 8.290 nan 0.000 0.592 83 D N 1.684 122.341 120.400 0.428 0.000 1.971 83 D HA 0.033 4.673 4.640 0.000 0.000 0.253 83 D C 0.981 177.387 176.300 0.176 0.000 1.019 83 D CA 1.143 55.279 54.000 0.227 0.000 0.947 83 D CB -1.066 39.784 40.800 0.083 0.000 1.256 83 D HN 0.584 nan 8.370 nan 0.000 0.493 84 I N -1.624 118.965 120.570 0.032 0.000 2.797 84 I HA -0.285 3.885 4.170 0.000 0.000 0.166 84 I C 1.152 177.271 176.117 0.004 0.000 0.895 84 I CA 0.790 62.101 61.300 0.018 0.000 2.688 84 I CB -0.066 37.949 38.000 0.023 0.000 0.637 84 I HN 0.198 nan 8.210 nan 0.000 0.358 85 G N 3.845 112.648 108.800 0.004 0.000 2.843 85 G HA2 -0.028 3.932 3.960 0.000 0.000 0.205 85 G HA3 -0.028 3.932 3.960 0.000 0.000 0.205 85 G C 0.800 175.700 174.900 0.001 0.000 1.160 85 G CA 0.371 45.471 45.100 0.000 0.000 0.819 85 G HN 1.061 nan 8.290 nan 0.000 0.516 86 C N 0.619 119.915 119.300 -0.006 0.000 2.378 86 C HA -0.055 4.405 4.460 0.000 0.000 0.395 86 C C 2.009 176.986 174.990 -0.022 0.000 1.476 86 C CA -0.224 58.794 59.018 -0.001 0.000 1.541 86 C CB -0.815 26.914 27.740 -0.018 0.000 2.524 86 C HN 0.629 nan 8.230 nan 0.000 0.595 87 Y N 5.026 125.287 120.300 -0.066 0.000 2.114 87 Y HA -0.161 4.389 4.550 0.000 0.000 0.282 87 Y C 2.345 178.181 175.900 -0.108 0.000 1.165 87 Y CA 2.391 60.450 58.100 -0.068 0.000 1.148 87 Y CB -0.385 38.049 38.460 -0.043 0.000 0.972 87 Y HN 0.792 nan 8.280 nan 0.000 0.504 88 R N 0.675 120.894 120.500 -0.470 0.000 2.189 88 R HA -0.022 4.318 4.340 0.000 0.000 0.223 88 R C 2.314 178.181 176.300 -0.722 0.000 1.092 88 R CA 0.540 56.283 56.100 -0.595 0.000 0.989 88 R CB -0.768 29.398 30.300 -0.224 0.000 0.876 88 R HN 0.552 nan 8.270 nan 0.000 0.457 89 G N 1.393 109.806 108.800 -0.644 0.000 2.345 89 G HA2 -0.248 3.712 3.960 0.000 0.000 0.161 89 G HA3 -0.248 3.712 3.960 0.000 0.000 0.161 89 G C 1.013 175.592 174.900 -0.535 0.000 1.656 89 G CA 0.817 45.454 45.100 -0.773 0.000 0.940 89 G HN 0.260 nan 8.290 nan 0.000 0.374 90 L N -1.113 119.927 121.223 -0.304 0.000 3.275 90 L HA -0.333 4.007 4.340 0.000 0.000 0.212 90 L C 2.518 179.281 176.870 -0.177 0.000 3.334 90 L CA 2.323 57.048 54.840 -0.191 0.000 0.606 90 L CB -0.679 41.273 42.059 -0.179 0.000 2.475 90 L HN 0.366 nan 8.230 nan 0.000 0.415 91 R N -0.377 119.959 120.500 -0.274 0.000 2.328 91 R HA 0.019 4.359 4.340 0.000 0.000 0.206 91 R C 1.234 177.583 176.300 0.083 0.000 0.990 91 R CA 0.600 56.623 56.100 -0.129 0.000 1.085 91 R CB -0.455 29.744 30.300 -0.168 0.000 0.998 91 R HN 0.626 nan 8.270 nan 0.000 0.484 92 H N 0.008 119.037 119.070 -0.067 0.000 2.367 92 H HA 0.250 4.806 4.556 0.000 0.000 0.304 92 H C 1.879 177.186 175.328 -0.036 0.000 1.023 92 H CA 0.140 56.160 56.048 -0.047 0.000 1.342 92 H CB 0.095 29.832 29.762 -0.042 0.000 1.486 92 H HN -0.098 nan 8.280 nan 0.000 0.596 93 R N 0.991 121.550 120.500 0.098 0.000 2.139 93 R HA -0.035 4.305 4.340 0.000 0.000 0.243 93 R C 1.371 177.684 176.300 0.023 0.000 1.145 93 R CA 0.836 56.961 56.100 0.041 0.000 0.976 93 R CB 0.039 30.346 30.300 0.011 0.000 0.866 93 R HN 0.199 nan 8.270 nan 0.000 0.449 94 R N -0.805 119.704 120.500 0.016 0.000 2.397 94 R HA 0.123 4.463 4.340 0.000 0.000 0.241 94 R C 0.759 177.066 176.300 0.012 0.000 0.914 94 R CA 0.535 56.638 56.100 0.005 0.000 1.071 94 R CB 0.258 30.550 30.300 -0.013 0.000 1.116 94 R HN 0.381 nan 8.270 nan 0.000 0.524 95 G N 2.196 111.017 108.800 0.034 0.000 2.283 95 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 95 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 95 G C 0.132 175.044 174.900 0.020 0.000 1.029 95 G CA 0.544 45.663 45.100 0.031 0.000 0.840 95 G HN 0.197 nan 8.290 nan 0.000 0.505 96 L N 0.080 121.311 121.223 0.014 0.000 2.400 96 L HA 0.540 4.880 4.340 0.000 0.000 0.264 96 L C -1.470 175.399 176.870 -0.003 0.000 1.061 96 L CA -2.732 52.106 54.840 -0.003 0.000 0.799 96 L CB 0.749 42.795 42.059 -0.021 0.000 1.240 96 L HN -0.115 nan 8.230 nan 0.000 0.461 97 P HA -0.057 nan 4.420 nan 0.000 0.261 97 P C -0.447 176.835 177.300 -0.031 0.000 1.173 97 P CA 0.195 63.293 63.100 -0.003 0.000 0.760 97 P CB 0.497 32.199 31.700 0.004 0.000 0.783 98 V N 4.216 124.123 119.914 -0.011 0.000 2.435 98 V HA 0.411 4.531 4.120 0.000 0.000 0.263 98 V C 0.699 176.791 176.094 -0.003 0.000 1.087 98 V CA -0.005 62.264 62.300 -0.051 0.000 1.253 98 V CB -0.880 30.973 31.823 0.050 0.000 1.462 98 V HN 0.567 nan 8.190 nan 0.000 0.547 99 R N 1.669 122.189 120.500 0.034 0.000 3.118 99 R HA 0.404 4.744 4.340 0.000 0.000 0.215 99 R C 0.457 176.836 176.300 0.131 0.000 1.651 99 R CA -0.037 56.123 56.100 0.100 0.000 1.020 99 R CB 1.061 31.400 30.300 0.064 0.000 1.526 99 R HN 0.805 nan 8.270 nan 0.000 0.485 100 G N 2.791 111.736 108.800 0.242 0.000 2.276 100 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 100 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 100 G C -0.328 174.638 174.900 0.109 0.000 0.402 100 G CA 0.699 45.906 45.100 0.177 0.000 1.011 100 G HN 0.470 nan 8.290 nan 0.000 0.398 101 Q N -0.558 119.313 119.800 0.117 0.000 2.975 101 Q HA 0.487 4.827 4.340 0.000 0.000 0.324 101 Q C 0.304 176.346 176.000 0.069 0.000 0.830 101 Q CA -0.572 55.272 55.803 0.069 0.000 0.818 101 Q CB 0.656 29.424 28.738 0.051 0.000 1.440 101 Q HN 0.834 nan 8.270 nan 0.000 0.475 102 R N -1.110 119.416 120.500 0.044 0.000 2.527 102 R HA 0.746 5.086 4.340 0.000 0.000 0.243 102 R C 0.381 176.699 176.300 0.030 0.000 1.206 102 R CA 0.161 56.284 56.100 0.038 0.000 1.134 102 R CB 0.291 30.606 30.300 0.026 0.000 1.347 102 R HN 0.832 nan 8.270 nan 0.000 0.580 103 T N -4.189 110.379 114.554 0.023 0.000 3.010 103 T HA 0.081 4.431 4.350 0.000 0.000 0.252 103 T C 1.814 176.521 174.700 0.011 0.000 0.963 103 T CA -0.347 61.762 62.100 0.015 0.000 0.952 103 T CB -0.045 68.830 68.868 0.012 0.000 1.182 103 T HN 0.549 nan 8.240 nan 0.000 0.495 104 R N 2.393 122.900 120.500 0.012 0.000 2.083 104 R HA -0.030 4.310 4.340 0.000 0.000 0.237 104 R C 0.742 177.047 176.300 0.008 0.000 1.137 104 R CA 2.078 58.184 56.100 0.009 0.000 0.951 104 R CB -0.285 30.020 30.300 0.009 0.000 0.851 104 R HN 0.668 nan 8.270 nan 0.000 0.434 105 T N -4.583 109.977 114.554 0.010 0.000 2.681 105 T HA 0.257 4.607 4.350 0.000 0.000 0.296 105 T C -0.490 174.216 174.700 0.011 0.000 1.157 105 T CA -0.411 61.695 62.100 0.009 0.000 1.025 105 T CB 1.130 70.003 68.868 0.008 0.000 1.441 105 T HN 0.284 nan 8.240 nan 0.000 0.504 106 N N -0.237 118.469 118.700 0.010 0.000 2.721 106 N HA -0.074 4.666 4.740 0.000 0.000 0.249 106 N C 0.134 175.652 175.510 0.014 0.000 1.072 106 N CA 1.205 54.262 53.050 0.012 0.000 0.710 106 N CB -1.372 37.123 38.487 0.013 0.000 0.993 106 N HN 1.272 nan 8.380 nan 0.000 0.547 107 A N -1.439 121.388 122.820 0.012 0.000 2.378 107 A HA 0.165 4.485 4.320 0.000 0.000 0.213 107 A C 1.146 178.735 177.584 0.008 0.000 1.712 107 A CA -0.439 51.605 52.037 0.011 0.000 1.308 107 A CB 0.410 19.418 19.000 0.013 0.000 1.006 107 A HN 0.089 nan 8.150 nan 0.000 0.466 108 R N 0.580 121.084 120.500 0.007 0.000 2.377 108 R HA -0.082 4.258 4.340 0.000 0.000 0.207 108 R C 1.907 178.210 176.300 0.005 0.000 1.075 108 R CA 1.296 57.400 56.100 0.005 0.000 1.035 108 R CB -1.304 28.999 30.300 0.005 0.000 0.857 108 R HN 0.700 nan 8.270 nan 0.000 0.475 109 T N 0.168 114.725 114.554 0.006 0.000 2.643 109 T HA -0.178 4.172 4.350 0.000 0.000 0.264 109 T C 1.727 176.429 174.700 0.004 0.000 1.045 109 T CA 1.480 63.583 62.100 0.005 0.000 1.155 109 T CB 0.247 69.119 68.868 0.007 0.000 0.863 109 T HN 0.211 nan 8.240 nan 0.000 0.420 110 R N 1.019 121.522 120.500 0.004 0.000 2.041 110 R HA 0.354 4.694 4.340 0.000 0.000 0.221 110 R C 1.202 177.503 176.300 0.001 0.000 1.196 110 R CA 0.468 56.569 56.100 0.002 0.000 0.969 110 R CB -0.407 29.895 30.300 0.003 0.000 0.858 110 R HN 0.303 nan 8.270 nan 0.000 0.444 111 K N 1.609 122.010 120.400 0.001 0.000 2.402 111 K HA 0.076 4.396 4.320 0.000 0.000 0.279 111 K C -0.602 175.998 176.600 0.001 0.000 1.082 111 K CA 0.911 57.198 56.287 0.000 0.000 1.080 111 K CB -0.422 32.078 32.500 -0.000 0.000 0.899 111 K HN 0.490 nan 8.250 nan 0.000 0.469 112 G N 5.027 113.827 108.800 0.001 0.000 3.129 112 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 112 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 112 G C -2.365 172.535 174.900 0.001 0.000 0.989 112 G CA -0.682 44.419 45.100 0.001 0.000 0.810 112 G HN 0.499 nan 8.290 nan 0.000 0.539 113 P HA 0.093 nan 4.420 nan 0.000 0.203 113 P C 1.521 178.822 177.300 0.001 0.000 1.202 113 P CA 1.663 64.764 63.100 0.001 0.000 0.917 113 P CB 0.221 31.922 31.700 0.000 0.000 0.750 114 R N -2.913 117.588 120.500 0.001 0.000 2.359 114 R HA 0.121 4.461 4.340 0.000 0.000 0.242 114 R C -0.410 175.891 176.300 0.001 0.000 0.809 114 R CA -0.036 56.065 56.100 0.002 0.000 1.067 114 R CB 0.462 30.763 30.300 0.002 0.000 1.693 114 R HN 0.014 nan 8.270 nan 0.000 0.451 115 K N 2.005 122.406 120.400 0.001 0.000 2.472 115 K HA 0.043 4.363 4.320 0.000 0.000 0.280 115 K C -0.463 176.138 176.600 0.001 0.000 1.028 115 K CA 0.604 56.891 56.287 0.001 0.000 1.045 115 K CB 0.613 33.113 32.500 0.000 0.000 0.902 115 K HN -0.044 nan 8.250 nan 0.000 0.478 116 T N 3.009 117.564 114.554 0.001 0.000 2.738 116 T HA 0.011 4.361 4.350 0.000 0.000 0.277 116 T C 0.453 175.153 174.700 0.001 0.000 0.981 116 T CA -0.332 61.769 62.100 0.001 0.000 1.211 116 T CB -0.157 68.711 68.868 0.001 0.000 0.932 116 T HN 0.193 nan 8.240 nan 0.000 0.522 117 V N 2.903 122.817 119.914 0.001 0.000 2.775 117 V HA 0.394 4.514 4.120 0.000 0.000 0.299 117 V C 0.954 177.049 176.094 0.001 0.000 1.062 117 V CA -1.157 61.144 62.300 0.001 0.000 1.063 117 V CB 0.858 32.682 31.823 0.001 0.000 0.994 117 V HN 1.008 nan 8.190 nan 0.000 0.483 118 A N 3.693 126.513 122.820 0.001 0.000 2.500 118 A HA 0.449 4.769 4.320 0.000 0.000 0.285 118 A C 1.013 178.598 177.584 0.001 0.000 1.183 118 A CA 0.335 52.373 52.037 0.001 0.000 0.851 118 A CB -0.893 18.107 19.000 0.001 0.000 1.091 118 A HN 1.191 nan 8.150 nan 0.000 0.521 119 G N 2.212 111.013 108.800 0.001 0.000 2.353 119 G HA2 0.314 4.274 3.960 0.000 0.000 0.239 119 G HA3 0.314 4.274 3.960 0.000 0.000 0.239 119 G C 0.311 175.212 174.900 0.002 0.000 1.295 119 G CA -0.244 44.857 45.100 0.002 0.000 0.884 119 G HN 0.851 nan 8.290 nan 0.000 0.537 120 K N 0.658 121.059 120.400 0.002 0.000 2.518 120 K HA 0.034 4.354 4.320 0.000 0.000 0.276 120 K C 1.294 177.895 176.600 0.001 0.000 0.974 120 K CA 0.543 56.831 56.287 0.002 0.000 0.986 120 K CB 0.687 33.188 32.500 0.002 0.000 0.901 120 K HN 0.591 nan 8.250 nan 0.000 0.497 121 K N 1.869 122.269 120.400 0.001 0.000 2.309 121 K HA 0.091 4.411 4.320 0.000 0.000 0.210 121 K C -0.183 176.418 176.600 0.001 0.000 1.114 121 K CA 0.220 56.508 56.287 0.001 0.000 0.912 121 K CB 0.296 32.797 32.500 0.001 0.000 1.198 121 K HN 0.366 nan 8.250 nan 0.000 0.471 122 K N 1.095 121.496 120.400 0.001 0.000 2.499 122 K HA 0.412 4.732 4.320 0.000 0.000 0.215 122 K C -1.966 174.635 176.600 0.001 0.000 1.041 122 K CA -0.251 56.036 56.287 0.001 0.000 1.031 122 K CB 1.338 33.838 32.500 0.001 0.000 1.479 122 K HN 0.264 nan 8.250 nan 0.000 0.518 123 A N 3.937 126.758 122.820 0.001 0.000 1.715 123 A HA 0.194 4.514 4.320 0.000 0.000 0.273 123 A C -2.667 174.917 177.584 0.002 0.000 1.136 123 A CA -0.979 51.059 52.037 0.001 0.000 0.907 123 A CB -0.167 18.834 19.000 0.002 0.000 1.152 123 A HN 0.559 nan 8.150 nan 0.000 0.375 124 P HA -0.130 nan 4.420 nan 0.000 0.249 124 P C 0.580 177.881 177.300 0.002 0.000 1.084 124 P CA 1.080 64.181 63.100 0.002 0.000 0.773 124 P CB 0.172 31.873 31.700 0.002 0.000 0.666 125 R N 1.691 122.192 120.500 0.002 0.000 2.586 125 R HA 0.391 4.731 4.340 0.000 0.000 0.306 125 R C 0.411 176.712 176.300 0.002 0.000 1.079 125 R CA -0.114 55.988 56.100 0.002 0.000 1.083 125 R CB 0.339 30.640 30.300 0.002 0.000 1.306 125 R HN 0.272 nan 8.270 nan 0.000 0.567 126 K N 0.000 120.401 120.400 0.002 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 56.288 56.287 0.002 0.000 0.838 126 K CB 0.000 32.501 32.500 0.002 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543