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 1vos_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 0.897 121.407 120.500 0.017 0.000 2.606 3 R HA 0.386 4.726 4.340 -0.000 0.000 0.276 3 R C 0.506 176.812 176.300 0.010 0.000 1.416 3 R CA 0.390 56.498 56.100 0.014 0.000 1.064 3 R CB -0.615 29.692 30.300 0.011 0.000 1.117 3 R HN 0.641 nan 8.270 nan 0.000 0.543 4 I N -0.616 119.960 120.570 0.010 0.000 4.456 4 I HA 0.251 4.421 4.170 -0.000 0.000 0.329 4 I C 1.029 177.148 176.117 0.002 0.000 1.313 4 I CA 0.241 61.544 61.300 0.005 0.000 1.205 4 I CB 0.509 38.511 38.000 0.004 0.000 1.179 4 I HN 0.574 nan 8.210 nan 0.000 0.419 5 A N 0.806 123.629 122.820 0.006 0.000 1.958 5 A HA 0.769 5.089 4.320 -0.000 0.000 0.185 5 A C 0.492 178.081 177.584 0.008 0.000 1.833 5 A CA 0.383 52.423 52.037 0.005 0.000 1.630 5 A CB -0.382 18.620 19.000 0.004 0.000 1.437 5 A HN 0.121 nan 8.150 nan 0.000 0.732 6 G N -0.114 108.694 108.800 0.013 0.000 2.544 6 G HA2 0.604 4.564 3.960 -0.000 0.000 0.313 6 G HA3 0.604 4.564 3.960 -0.000 0.000 0.313 6 G C 0.344 175.252 174.900 0.012 0.000 1.316 6 G CA 0.299 45.405 45.100 0.011 0.000 0.944 6 G HN 1.914 nan 8.290 nan 0.000 0.489 7 V N -1.410 118.508 119.914 0.006 0.000 4.374 7 V HA -0.196 3.924 4.120 -0.000 0.000 0.218 7 V C -0.366 175.737 176.094 0.015 0.000 0.599 7 V CA 1.216 63.519 62.300 0.005 0.000 0.843 7 V CB -1.998 29.822 31.823 -0.007 0.000 0.841 7 V HN 0.654 nan 8.190 nan 0.000 1.012 8 E N 0.936 121.149 120.200 0.022 0.000 2.081 8 E HA 0.705 5.055 4.350 -0.000 0.000 0.276 8 E C 0.203 176.822 176.600 0.032 0.000 0.950 8 E CA -0.537 55.883 56.400 0.033 0.000 0.776 8 E CB 1.406 31.127 29.700 0.036 0.000 1.094 8 E HN 0.783 nan 8.360 nan 0.000 0.402 9 I N 3.793 124.386 120.570 0.038 0.000 2.931 9 I HA 0.153 4.323 4.170 -0.000 0.000 0.322 9 I C -2.215 173.934 176.117 0.053 0.000 1.446 9 I CA -1.426 59.896 61.300 0.037 0.000 0.825 9 I CB 1.041 39.057 38.000 0.028 0.000 2.195 9 I HN 0.066 nan 8.210 nan 0.000 0.608 10 P HA 0.473 nan 4.420 nan 0.000 0.280 10 P C -0.476 176.862 177.300 0.064 0.000 1.244 10 P CA -0.059 63.102 63.100 0.102 0.000 0.784 10 P CB 1.949 33.730 31.700 0.136 0.000 0.913 11 R N 1.268 121.801 120.500 0.055 0.000 2.921 11 R HA 0.235 4.575 4.340 -0.000 0.000 0.268 11 R C -0.411 175.889 176.300 -0.000 0.000 1.008 11 R CA -0.798 55.313 56.100 0.018 0.000 0.876 11 R CB 0.520 30.832 30.300 0.019 0.000 1.395 11 R HN 0.463 nan 8.270 nan 0.000 0.443 12 N N 1.117 119.811 118.700 -0.010 0.000 2.780 12 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 12 N C -1.238 174.248 175.510 -0.041 0.000 1.102 12 N CA 1.892 54.931 53.050 -0.017 0.000 0.697 12 N CB -0.273 38.212 38.487 -0.003 0.000 1.028 12 N HN 0.508 nan 8.380 nan 0.000 0.554 13 K N -0.889 119.475 120.400 -0.059 0.000 2.644 13 K HA 0.314 4.634 4.320 -0.000 0.000 0.284 13 K C -0.609 175.945 176.600 -0.077 0.000 1.023 13 K CA -0.764 55.472 56.287 -0.086 0.000 0.809 13 K CB 0.788 33.194 32.500 -0.157 0.000 1.504 13 K HN -0.068 nan 8.250 nan 0.000 0.365 14 R N 0.511 120.960 120.500 -0.086 0.000 2.801 14 R HA 0.109 4.449 4.340 -0.000 0.000 0.273 14 R C 1.120 177.378 176.300 -0.069 0.000 1.080 14 R CA 0.051 56.112 56.100 -0.064 0.000 1.197 14 R CB 0.328 30.593 30.300 -0.058 0.000 1.109 14 R HN 0.439 nan 8.270 nan 0.000 0.535 15 V N 1.326 121.215 119.914 -0.042 0.000 2.488 15 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 15 V C 1.855 177.934 176.094 -0.025 0.000 1.046 15 V CA 2.113 64.396 62.300 -0.028 0.000 1.053 15 V CB -0.829 30.989 31.823 -0.009 0.000 0.679 15 V HN 0.822 nan 8.190 nan 0.000 0.458 16 D N 0.930 121.315 120.400 -0.026 0.000 2.149 16 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 16 D C 1.789 178.077 176.300 -0.021 0.000 1.001 16 D CA 1.910 55.901 54.000 -0.015 0.000 0.849 16 D CB -0.629 40.162 40.800 -0.016 0.000 0.939 16 D HN 0.286 nan 8.370 nan 0.000 0.449 17 V N 0.941 120.809 119.914 -0.076 0.000 2.270 17 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 17 V C 2.804 178.827 176.094 -0.118 0.000 1.043 17 V CA 1.715 63.923 62.300 -0.153 0.000 1.014 17 V CB -1.153 30.461 31.823 -0.348 0.000 0.645 17 V HN 0.455 nan 8.190 nan 0.000 0.447 18 A N -0.021 122.731 122.820 -0.113 0.000 1.997 18 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 18 A C 2.140 179.787 177.584 0.106 0.000 1.172 18 A CA 1.928 53.972 52.037 0.011 0.000 0.645 18 A CB -0.600 18.398 19.000 -0.004 0.000 0.813 18 A HN 0.515 nan 8.150 nan 0.000 0.454 19 L N -1.032 120.233 121.223 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 2.106 56.989 54.840 0.072 0.000 0.797 19 L CB -1.374 40.716 42.059 0.051 0.000 0.893 19 L HN 0.329 nan 8.230 nan 0.000 0.432 20 T N -1.773 112.848 114.554 0.112 0.000 2.918 20 T HA -0.228 4.122 4.350 -0.000 0.000 0.271 20 T C 0.997 175.784 174.700 0.144 0.000 1.104 20 T CA 0.921 63.084 62.100 0.106 0.000 1.114 20 T CB -0.441 68.489 68.868 0.104 0.000 0.855 20 T HN 0.138 nan 8.240 nan 0.000 0.518 21 Y N 1.563 121.870 120.300 0.013 0.000 2.981 21 Y HA 0.347 4.897 4.550 -0.000 0.000 0.378 21 Y C 0.279 176.197 175.900 0.031 0.000 1.047 21 Y CA -0.866 57.247 58.100 0.021 0.000 1.698 21 Y CB -1.086 37.385 38.460 0.018 0.000 1.780 21 Y HN 0.236 nan 8.280 nan 0.000 0.452 22 I N -1.719 118.893 120.570 0.070 0.000 2.827 22 I HA 0.010 4.180 4.170 -0.000 0.000 0.298 22 I C 0.265 176.417 176.117 0.059 0.000 1.235 22 I CA -1.202 60.140 61.300 0.069 0.000 1.021 22 I CB 1.550 39.593 38.000 0.072 0.000 1.259 22 I HN -0.155 nan 8.210 nan 0.000 0.427 23 Y N 3.675 123.961 120.300 -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 2.168 60.253 58.100 -0.025 0.000 1.263 23 Y CB 0.120 38.568 38.460 -0.021 0.000 0.974 23 Y HN 0.632 nan 8.280 nan 0.000 0.547 24 G N -0.895 107.828 108.800 -0.129 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 0.418 175.249 174.900 -0.114 0.000 1.115 24 G CA -0.175 44.811 45.100 -0.189 0.000 0.782 24 G HN 0.214 nan 8.290 nan 0.000 0.524 25 I N 1.385 121.922 120.570 -0.055 0.000 2.529 25 I HA 0.458 4.628 4.170 -0.000 0.000 0.284 25 I C 1.192 177.293 176.117 -0.027 0.000 1.082 25 I CA -0.080 61.205 61.300 -0.026 0.000 1.406 25 I CB 1.643 39.649 38.000 0.010 0.000 1.405 25 I HN 0.124 nan 8.210 nan 0.000 0.548 26 G N 4.305 113.095 108.800 -0.015 0.000 3.244 26 G HA2 0.185 4.145 3.960 -0.000 0.000 0.197 26 G HA3 0.185 4.145 3.960 -0.000 0.000 0.197 26 G C 0.614 175.521 174.900 0.012 0.000 1.531 26 G CA 0.001 45.096 45.100 -0.009 0.000 0.747 26 G HN 0.422 nan 8.290 nan 0.000 0.763 27 K N -0.092 120.315 120.400 0.012 0.000 2.157 27 K HA 0.285 4.605 4.320 -0.000 0.000 0.207 27 K C 2.321 178.935 176.600 0.022 0.000 1.030 27 K CA 0.836 57.135 56.287 0.019 0.000 0.965 27 K CB -0.408 32.102 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 -0.026 4.294 4.320 -0.000 0.000 0.205 28 A C 1.478 179.081 177.584 0.031 0.000 1.226 28 A CA 0.730 52.785 52.037 0.030 0.000 0.810 28 A CB -0.297 18.724 19.000 0.035 0.000 0.784 28 A HN 0.308 nan 8.150 nan 0.000 0.486 29 R N -2.246 118.268 120.500 0.024 0.000 2.573 29 R HA 0.279 4.619 4.340 -0.000 0.000 0.224 29 R C 1.911 178.227 176.300 0.027 0.000 0.904 29 R CA 0.639 56.750 56.100 0.018 0.000 0.995 29 R CB 0.015 30.315 30.300 -0.001 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 -0.120 4.200 4.320 -0.000 0.000 0.204 30 A C 1.766 179.374 177.584 0.040 0.000 1.364 30 A CA 1.190 53.249 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 -0.294 120.127 120.400 0.034 0.000 2.209 31 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 31 K C 1.925 178.544 176.600 0.033 0.000 1.048 31 K CA 1.509 57.814 56.287 0.029 0.000 0.940 31 K CB -0.125 32.387 32.500 0.020 0.000 0.729 31 K HN 0.627 nan 8.250 nan 0.000 0.451 32 E N -0.176 120.047 120.200 0.038 0.000 2.160 32 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 32 E C 1.574 178.214 176.600 0.066 0.000 0.991 32 E CA 1.015 57.440 56.400 0.042 0.000 0.810 32 E CB -0.027 29.700 29.700 0.044 0.000 0.742 32 E HN 0.459 nan 8.360 nan 0.000 0.466 33 A N 0.610 123.490 122.820 0.100 0.000 1.930 33 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 33 A C 2.111 179.766 177.584 0.119 0.000 1.176 33 A CA 0.528 52.688 52.037 0.204 0.000 0.632 33 A CB -0.437 18.695 19.000 0.221 0.000 0.819 33 A HN 0.235 nan 8.150 nan 0.000 0.445 34 L N -0.385 120.877 121.223 0.064 0.000 2.013 34 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 34 L C 2.686 179.546 176.870 -0.018 0.000 1.073 34 L CA 1.937 56.791 54.840 0.024 0.000 0.753 34 L CB -0.613 41.456 42.059 0.017 0.000 0.890 34 L HN 0.492 nan 8.230 nan 0.000 0.432 35 E N 1.032 121.221 120.200 -0.019 0.000 2.021 35 E HA -0.237 4.113 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 1.614 57.989 56.400 -0.043 0.000 0.824 35 E CB -0.138 29.546 29.700 -0.026 0.000 0.762 35 E HN 0.120 nan 8.360 nan 0.000 0.454 36 K N -0.482 119.832 120.400 -0.143 0.000 2.442 36 K HA -0.073 4.247 4.320 -0.000 0.000 0.200 36 K C 1.205 177.545 176.600 -0.434 0.000 1.045 36 K CA 1.509 57.603 56.287 -0.321 0.000 0.937 36 K CB -0.240 31.972 32.500 -0.481 0.000 0.757 36 K HN 0.260 nan 8.250 nan 0.000 0.474 37 T N -0.858 113.532 114.554 -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 0.183 62.166 62.100 -0.196 0.000 0.897 37 T CB 0.835 69.645 68.868 -0.096 0.000 1.109 37 T HN 0.314 nan 8.240 nan 0.000 0.534 38 G N 2.574 111.321 108.800 -0.089 0.000 2.372 38 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.290 38 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.290 38 G C -0.186 174.693 174.900 -0.036 0.000 0.965 38 G CA 0.118 45.184 45.100 -0.056 0.000 1.263 38 G HN 0.635 nan 8.290 nan 0.000 0.498 39 I N -0.222 120.333 120.570 -0.026 0.000 2.730 39 I HA 0.352 4.522 4.170 -0.000 0.000 0.298 39 I C 0.123 176.234 176.117 -0.010 0.000 1.089 39 I CA -1.226 60.066 61.300 -0.014 0.000 1.041 39 I CB 1.984 39.981 38.000 -0.004 0.000 1.235 39 I HN 0.210 nan 8.210 nan 0.000 0.423 40 N N 5.093 123.788 118.700 -0.009 0.000 2.524 40 N HA 0.300 5.040 4.740 -0.000 0.000 0.283 40 N C -2.091 173.415 175.510 -0.006 0.000 1.142 40 N CA -1.565 51.481 53.050 -0.008 0.000 0.984 40 N CB 2.233 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 0.012 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 0.925 64.022 63.100 -0.006 0.000 0.814 41 P CB 0.090 31.788 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 0.667 178.242 177.584 -0.015 0.000 1.607 42 A CA 0.337 52.365 52.037 -0.015 0.000 1.370 42 A CB -1.668 17.324 19.000 -0.012 0.000 0.934 42 A HN 0.261 nan 8.150 nan 0.000 0.628 43 T N -3.039 111.506 114.554 -0.015 0.000 2.938 43 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 43 T C -0.214 174.476 174.700 -0.018 0.000 1.028 43 T CA -0.945 61.147 62.100 -0.014 0.000 1.005 43 T CB 1.379 70.241 68.868 -0.009 0.000 1.157 43 T HN 0.249 nan 8.240 nan 0.000 0.550 44 R N 0.003 120.494 120.500 -0.015 0.000 2.486 44 R HA 0.640 4.980 4.340 -0.000 0.000 0.286 44 R C 0.897 177.189 176.300 -0.013 0.000 0.999 44 R CA -0.591 55.498 56.100 -0.017 0.000 0.993 44 R CB 0.775 31.066 30.300 -0.014 0.000 1.084 44 R HN 0.574 nan 8.270 nan 0.000 0.487 45 V N 4.098 124.003 119.914 -0.016 0.000 2.256 45 V HA -0.179 3.941 4.120 -0.000 0.000 0.240 45 V C 2.138 178.230 176.094 -0.003 0.000 1.036 45 V CA 1.631 63.926 62.300 -0.009 0.000 1.008 45 V CB -0.581 31.236 31.823 -0.011 0.000 0.648 45 V HN 0.813 nan 8.190 nan 0.000 0.453 46 K N 1.091 121.488 120.400 -0.004 0.000 2.074 46 K HA -0.317 4.003 4.320 -0.000 0.000 0.209 46 K C 1.805 178.404 176.600 -0.001 0.000 1.048 46 K CA 2.386 58.672 56.287 -0.001 0.000 0.926 46 K CB -1.361 31.138 32.500 -0.002 0.000 0.713 46 K HN 0.539 nan 8.250 nan 0.000 0.444 47 D N 1.511 121.909 120.400 -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 0.539 54.537 54.000 -0.003 0.000 0.846 47 D CB -0.056 40.741 40.800 -0.005 0.000 0.941 47 D HN 0.273 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 0.779 177.652 176.870 0.004 0.000 1.166 48 L CA -0.297 54.544 54.840 0.002 0.000 1.043 48 L CB -0.175 41.886 42.059 0.005 0.000 1.369 48 L HN -0.100 nan 8.230 nan 0.000 0.462 49 T N 0.220 114.776 114.554 0.003 0.000 2.663 49 T HA -0.098 4.252 4.350 -0.000 0.000 0.325 49 T C 1.308 176.011 174.700 0.005 0.000 1.059 49 T CA -0.418 61.684 62.100 0.003 0.000 1.039 49 T CB 0.814 69.683 68.868 0.002 0.000 0.996 49 T HN 0.591 nan 8.240 nan 0.000 0.539 50 E N 0.840 121.043 120.200 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 -0.816 28.887 29.700 0.005 0.000 0.736 50 E HN 0.680 nan 8.360 nan 0.000 0.460 51 A N 0.595 123.418 122.820 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 2.341 54.381 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 0.386 nan 8.150 nan 0.000 0.450 52 E N -0.477 119.728 120.200 0.008 0.000 2.110 52 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 52 E C 1.859 178.470 176.600 0.018 0.000 0.988 52 E CA 1.097 57.503 56.400 0.011 0.000 0.804 52 E CB -0.402 29.303 29.700 0.008 0.000 0.745 52 E HN 0.370 nan 8.360 nan 0.000 0.458 53 V N 0.503 120.426 119.914 0.015 0.000 2.490 53 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 53 V C 2.156 178.262 176.094 0.019 0.000 1.061 53 V CA 1.249 63.559 62.300 0.016 0.000 1.064 53 V CB -0.522 31.308 31.823 0.012 0.000 0.670 53 V HN 0.153 nan 8.190 nan 0.000 0.461 54 V N 0.095 120.019 119.914 0.018 0.000 2.255 54 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 54 V C 2.701 178.815 176.094 0.033 0.000 1.051 54 V CA 1.975 64.287 62.300 0.019 0.000 1.018 54 V CB -0.836 30.996 31.823 0.015 0.000 0.641 54 V HN 0.462 nan 8.190 nan 0.000 0.445 55 R N 0.262 120.786 120.500 0.040 0.000 2.133 55 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 55 R C 2.176 178.544 176.300 0.114 0.000 1.151 55 R CA 1.879 58.020 56.100 0.069 0.000 0.971 55 R CB -0.924 29.407 30.300 0.051 0.000 0.866 55 R HN 0.561 nan 8.270 nan 0.000 0.447 56 L N -0.776 120.493 121.223 0.076 0.000 2.095 56 L HA 0.081 4.421 4.340 -0.000 0.000 0.204 56 L C 2.680 179.556 176.870 0.010 0.000 1.080 56 L CA 0.837 55.709 54.840 0.054 0.000 0.759 56 L CB -0.610 41.469 42.059 0.034 0.000 0.914 56 L HN 0.001 nan 8.230 nan 0.000 0.439 57 R N 0.439 120.947 120.500 0.013 0.000 2.200 57 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 57 R C 1.755 178.051 176.300 -0.007 0.000 1.127 57 R CA 1.552 57.652 56.100 -0.000 0.000 0.989 57 R CB 0.119 30.422 30.300 0.006 0.000 0.869 57 R HN 0.567 nan 8.270 nan 0.000 0.459 58 E N -1.850 118.357 120.200 0.012 0.000 2.307 58 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 58 E C 1.391 177.996 176.600 0.009 0.000 0.967 58 E CA 0.220 56.627 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 0.172 nan 8.360 nan 0.000 0.484 59 Y N 2.775 123.051 120.300 -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 -0.067 0.000 1.143 59 Y CA 1.525 59.592 58.100 -0.054 0.000 1.115 59 Y CB -0.708 37.724 38.460 -0.047 0.000 0.975 59 Y HN -0.187 nan 8.280 nan 0.000 0.487 60 V N 1.336 120.961 119.914 -0.482 0.000 2.255 60 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 60 V C 2.262 178.151 176.094 -0.343 0.000 1.051 60 V CA 2.406 64.393 62.300 -0.521 0.000 1.018 60 V CB -0.812 30.905 31.823 -0.178 0.000 0.641 60 V HN 0.459 nan 8.190 nan 0.000 0.445 61 E N 0.089 120.174 120.200 -0.191 0.000 2.331 61 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 61 E C 1.322 177.827 176.600 -0.158 0.000 1.008 61 E CA 0.566 56.887 56.400 -0.132 0.000 0.843 61 E CB -0.424 29.233 29.700 -0.072 0.000 0.761 61 E HN 0.661 nan 8.360 nan 0.000 0.507 62 N N 1.483 120.048 118.700 -0.225 0.000 3.210 62 N HA -0.031 4.709 4.740 -0.000 0.000 0.314 62 N C -0.572 174.740 175.510 -0.329 0.000 1.291 62 N CA -0.166 52.748 53.050 -0.227 0.000 1.202 62 N CB 0.269 38.636 38.487 -0.200 0.000 1.475 62 N HN -0.080 nan 8.380 nan 0.000 0.554 63 T N -0.393 114.001 114.554 -0.266 0.000 2.944 63 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 63 T C 0.405 175.010 174.700 -0.158 0.000 1.010 63 T CA -0.661 61.266 62.100 -0.288 0.000 1.025 63 T CB 0.744 69.513 68.868 -0.164 0.000 1.079 63 T HN 0.211 nan 8.240 nan 0.000 0.516 64 W N 1.200 122.476 121.300 -0.041 0.000 1.678 64 W HA 0.364 5.024 4.660 -0.000 0.000 0.534 64 W C 0.658 177.164 176.519 -0.021 0.000 2.110 64 W CA -0.479 56.850 57.345 -0.026 0.000 2.377 64 W CB -0.221 29.226 29.460 -0.021 0.000 2.106 64 W HN 0.454 nan 8.180 nan 0.000 0.814 65 K N 1.333 121.901 120.400 0.280 0.000 2.237 65 K HA 0.328 4.648 4.320 -0.000 0.000 0.283 65 K C -1.013 175.659 176.600 0.120 0.000 1.080 65 K CA 0.547 56.914 56.287 0.135 0.000 0.965 65 K CB -0.831 31.713 32.500 0.075 0.000 1.098 65 K HN 0.246 nan 8.250 nan 0.000 0.434 66 L N 2.386 123.668 121.223 0.099 0.000 2.540 66 L HA 0.260 4.600 4.340 -0.000 0.000 0.256 66 L C 0.712 177.629 176.870 0.080 0.000 1.001 66 L CA -0.894 53.995 54.840 0.081 0.000 0.843 66 L CB 1.679 43.785 42.059 0.078 0.000 1.436 66 L HN 0.602 nan 8.230 nan 0.000 0.410 67 E N 1.248 121.507 120.200 0.099 0.000 3.848 67 E HA -0.347 4.003 4.350 -0.000 0.000 0.326 67 E C 1.250 177.950 176.600 0.167 0.000 1.382 67 E CA 2.632 59.149 56.400 0.194 0.000 1.859 67 E CB -1.037 28.756 29.700 0.154 0.000 1.665 67 E HN 1.039 nan 8.360 nan 0.000 0.299 68 G N 0.457 109.319 108.800 0.103 0.000 2.464 68 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 68 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 68 G C 1.468 176.395 174.900 0.046 0.000 1.138 68 G CA 1.071 46.208 45.100 0.062 0.000 0.793 68 G HN 0.513 nan 8.290 nan 0.000 0.539 69 E N -0.415 119.815 120.200 0.051 0.000 2.340 69 E HA 0.194 4.544 4.350 -0.000 0.000 0.198 69 E C 2.008 178.636 176.600 0.046 0.000 0.961 69 E CA -0.354 56.071 56.400 0.042 0.000 0.905 69 E CB -0.011 29.714 29.700 0.043 0.000 0.884 69 E HN 0.300 nan 8.360 nan 0.000 0.491 70 L N 1.477 122.736 121.223 0.061 0.000 2.642 70 L HA -0.002 4.338 4.340 -0.000 0.000 0.236 70 L C 1.463 178.362 176.870 0.049 0.000 1.169 70 L CA 0.416 55.291 54.840 0.058 0.000 0.851 70 L CB -0.085 42.018 42.059 0.073 0.000 0.968 70 L HN 0.083 nan 8.230 nan 0.000 0.453 71 R N -0.379 120.147 120.500 0.043 0.000 2.343 71 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 71 R C 1.117 177.426 176.300 0.015 0.000 1.023 71 R CA 0.568 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 0.264 nan 8.270 nan 0.000 0.478 72 A N 0.545 123.375 122.820 0.017 0.000 2.589 72 A HA 0.109 4.429 4.320 -0.000 0.000 0.283 72 A C 0.878 178.466 177.584 0.006 0.000 1.187 72 A CA -0.268 51.774 52.037 0.010 0.000 0.957 72 A CB 0.439 19.446 19.000 0.012 0.000 1.175 72 A HN 0.282 nan 8.150 nan 0.000 0.532 73 E N -0.781 119.424 120.200 0.009 0.000 2.671 73 E HA 0.080 4.431 4.350 -0.000 0.000 0.204 73 E C 0.494 177.095 176.600 0.003 0.000 0.940 73 E CA 0.419 56.820 56.400 0.001 0.000 1.328 73 E CB 0.511 30.210 29.700 -0.000 0.000 1.214 73 E HN 0.115 nan 8.360 nan 0.000 0.624 74 V N 1.036 120.957 119.914 0.012 0.000 2.370 74 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 74 V C 2.248 178.343 176.094 0.001 0.000 1.068 74 V CA 2.480 64.790 62.300 0.017 0.000 1.061 74 V CB -0.519 31.315 31.823 0.018 0.000 0.656 74 V HN 0.407 nan 8.190 nan 0.000 0.455 75 A N -1.113 121.702 122.820 -0.007 0.000 2.085 75 A HA 0.446 4.766 4.320 -0.000 0.000 0.208 75 A C 2.268 179.837 177.584 -0.025 0.000 1.191 75 A CA 0.969 52.997 52.037 -0.016 0.000 0.799 75 A CB -0.350 18.641 19.000 -0.015 0.000 0.877 75 A HN 0.481 nan 8.150 nan 0.000 0.473 76 A N 0.851 123.659 122.820 -0.021 0.000 1.978 76 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 76 A C 1.755 179.315 177.584 -0.039 0.000 1.170 76 A CA 1.609 53.630 52.037 -0.027 0.000 0.636 76 A CB -0.684 18.305 19.000 -0.019 0.000 0.810 76 A HN 0.508 nan 8.150 nan 0.000 0.448 77 N N -0.368 118.310 118.700 -0.036 0.000 2.430 77 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 77 N C 1.118 176.582 175.510 -0.078 0.000 1.032 77 N CA 1.548 54.569 53.050 -0.048 0.000 0.893 77 N CB -0.142 38.324 38.487 -0.034 0.000 0.957 77 N HN 0.663 nan 8.380 nan 0.000 0.442 78 I N -0.931 119.592 120.570 -0.079 0.000 4.439 78 I HA 0.024 4.194 4.170 -0.000 0.000 0.331 78 I C 1.822 177.879 176.117 -0.099 0.000 1.345 78 I CA -0.151 61.078 61.300 -0.118 0.000 1.193 78 I CB 0.263 38.205 38.000 -0.096 0.000 1.221 78 I HN -0.150 nan 8.210 nan 0.000 0.429 79 K N 2.839 123.200 120.400 -0.065 0.000 2.113 79 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 79 K C 1.987 178.558 176.600 -0.048 0.000 1.047 79 K CA 1.553 57.812 56.287 -0.046 0.000 0.928 79 K CB 0.059 32.539 32.500 -0.033 0.000 0.716 79 K HN 0.279 nan 8.250 nan 0.000 0.446 80 R N 1.364 121.826 120.500 -0.063 0.000 2.335 80 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 80 R C 0.673 176.927 176.300 -0.077 0.000 0.940 80 R CA 0.285 56.352 56.100 -0.054 0.000 1.086 80 R CB -0.382 29.889 30.300 -0.048 0.000 1.073 80 R HN 0.353 nan 8.270 nan 0.000 0.504 81 L N -4.260 116.882 121.223 -0.135 0.000 3.293 81 L HA 0.469 4.809 4.340 -0.000 0.000 0.345 81 L C 0.377 177.190 176.870 -0.095 0.000 1.311 81 L CA -0.400 54.302 54.840 -0.230 0.000 0.846 81 L CB 0.947 42.466 42.059 -0.900 0.000 1.293 81 L HN -0.156 nan 8.230 nan 0.000 0.601 82 M N -0.097 119.493 119.600 -0.016 0.000 2.818 82 M HA 0.288 4.768 4.480 -0.000 0.000 0.207 82 M C 0.605 176.923 176.300 0.029 0.000 1.874 82 M CA 1.034 56.342 55.300 0.014 0.000 1.238 82 M CB 0.334 32.924 32.600 -0.017 0.000 1.287 82 M HN 0.314 nan 8.290 nan 0.000 0.592 83 D N 2.099 122.506 120.400 0.013 0.000 2.403 83 D HA 0.043 4.683 4.640 -0.000 0.000 0.227 83 D C 0.863 177.177 176.300 0.023 0.000 0.995 83 D CA 0.440 54.448 54.000 0.013 0.000 0.928 83 D CB -0.063 40.740 40.800 0.005 0.000 0.887 83 D HN 0.506 nan 8.370 nan 0.000 0.529 84 I N -2.916 117.705 120.570 0.085 0.000 2.834 84 I HA 0.360 4.530 4.170 -0.000 0.000 0.305 84 I C 1.568 177.735 176.117 0.083 0.000 1.008 84 I CA -0.761 60.593 61.300 0.089 0.000 1.273 84 I CB 1.061 39.134 38.000 0.123 0.000 1.432 84 I HN -0.259 nan 8.210 nan 0.000 0.557 85 G N 2.625 111.452 108.800 0.045 0.000 2.843 85 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.205 85 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.205 85 G C 0.674 175.554 174.900 -0.033 0.000 1.160 85 G CA 0.003 45.111 45.100 0.013 0.000 0.819 85 G HN 0.826 nan 8.290 nan 0.000 0.516 86 C N 0.614 119.864 119.300 -0.083 0.000 2.378 86 C HA -0.053 4.407 4.460 -0.000 0.000 0.395 86 C C 2.009 176.781 174.990 -0.362 0.000 1.476 86 C CA -0.226 58.510 59.018 -0.469 0.000 1.541 86 C CB -0.811 25.787 27.740 -1.903 0.000 2.524 86 C HN 0.629 nan 8.230 nan 0.000 0.595 87 Y N 5.023 125.110 120.300 -0.355 0.000 2.114 87 Y HA -0.160 4.390 4.550 -0.000 0.000 0.282 87 Y C 2.345 178.143 175.900 -0.169 0.000 1.165 87 Y CA 2.388 60.371 58.100 -0.194 0.000 1.148 87 Y CB -0.385 37.991 38.460 -0.140 0.000 0.972 87 Y HN 0.792 nan 8.280 nan 0.000 0.504 88 R N 0.256 120.400 120.500 -0.593 0.000 2.189 88 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 88 R C 2.600 178.805 176.300 -0.159 0.000 1.092 88 R CA 0.746 56.578 56.100 -0.446 0.000 0.989 88 R CB -0.785 29.504 30.300 -0.019 0.000 0.876 88 R HN 0.581 nan 8.270 nan 0.000 0.457 89 G N 1.856 110.588 108.800 -0.114 0.000 2.545 89 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 89 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 89 G C 1.360 176.239 174.900 -0.036 0.000 1.218 89 G CA 0.843 45.977 45.100 0.056 0.000 0.787 89 G HN 0.159 nan 8.290 nan 0.000 0.571 90 L N 0.210 121.335 121.223 -0.162 0.000 2.095 90 L HA -0.253 4.087 4.340 -0.000 0.000 0.229 90 L C 2.754 179.507 176.870 -0.195 0.000 1.097 90 L CA 1.872 56.660 54.840 -0.087 0.000 0.813 90 L CB -0.414 41.681 42.059 0.060 0.000 0.907 90 L HN 0.207 nan 8.230 nan 0.000 0.445 91 R N -0.816 119.449 120.500 -0.392 0.000 2.328 91 R HA -0.014 4.326 4.340 -0.000 0.000 0.206 91 R C 1.274 177.573 176.300 -0.002 0.000 0.990 91 R CA 0.465 56.343 56.100 -0.370 0.000 1.085 91 R CB -0.559 29.364 30.300 -0.629 0.000 0.998 91 R HN 0.562 nan 8.270 nan 0.000 0.484 92 H N -0.003 119.013 119.070 -0.090 0.000 2.367 92 H HA 0.251 4.807 4.556 -0.000 0.000 0.304 92 H C 1.878 177.180 175.328 -0.043 0.000 1.023 92 H CA 0.136 56.154 56.048 -0.051 0.000 1.342 92 H CB 0.096 29.844 29.762 -0.023 0.000 1.486 92 H HN -0.099 nan 8.280 nan 0.000 0.596 93 R N 0.994 121.554 120.500 0.099 0.000 2.139 93 R HA -0.034 4.306 4.340 -0.000 0.000 0.243 93 R C 1.373 177.681 176.300 0.013 0.000 1.145 93 R CA 0.834 56.959 56.100 0.042 0.000 0.976 93 R CB 0.040 30.352 30.300 0.020 0.000 0.866 93 R HN 0.199 nan 8.270 nan 0.000 0.449 94 R N -0.802 119.694 120.500 -0.008 0.000 2.397 94 R HA 0.123 4.463 4.340 -0.000 0.000 0.241 94 R C 0.762 177.045 176.300 -0.028 0.000 0.914 94 R CA 0.535 56.618 56.100 -0.028 0.000 1.071 94 R CB 0.254 30.520 30.300 -0.056 0.000 1.116 94 R HN 0.382 nan 8.270 nan 0.000 0.524 95 G N 2.188 110.984 108.800 -0.006 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 0.132 175.012 174.900 -0.032 0.000 1.029 95 G CA 0.545 45.641 45.100 -0.006 0.000 0.840 95 G HN 0.198 nan 8.290 nan 0.000 0.505 96 L N 0.091 121.269 121.223 -0.075 0.000 2.400 96 L HA 0.539 4.879 4.340 -0.000 0.000 0.264 96 L C -1.499 175.298 176.870 -0.122 0.000 1.061 96 L CA -2.759 52.017 54.840 -0.108 0.000 0.799 96 L CB 0.793 42.754 42.059 -0.164 0.000 1.240 96 L HN -0.122 nan 8.230 nan 0.000 0.461 97 P HA -0.060 nan 4.420 nan 0.000 0.261 97 P C -0.438 176.812 177.300 -0.083 0.000 1.173 97 P CA 0.209 63.280 63.100 -0.048 0.000 0.760 97 P CB 0.488 32.183 31.700 -0.009 0.000 0.783 98 V N 4.221 124.146 119.914 0.018 0.000 2.435 98 V HA 0.411 4.531 4.120 -0.000 0.000 0.263 98 V C 0.703 176.911 176.094 0.191 0.000 1.087 98 V CA 0.003 62.369 62.300 0.110 0.000 1.253 98 V CB -0.873 31.053 31.823 0.171 0.000 1.462 98 V HN 0.565 nan 8.190 nan 0.000 0.547 99 R N 1.670 122.296 120.500 0.209 0.000 3.118 99 R HA 0.404 4.744 4.340 -0.000 0.000 0.215 99 R C 0.458 176.824 176.300 0.110 0.000 1.651 99 R CA -0.038 56.144 56.100 0.136 0.000 1.020 99 R CB 1.063 31.414 30.300 0.085 0.000 1.526 99 R HN 0.806 nan 8.270 nan 0.000 0.485 100 G N 2.792 111.650 108.800 0.097 0.000 2.381 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 100 G C -0.327 174.609 174.900 0.060 0.000 0.274 100 G CA 0.699 45.827 45.100 0.046 0.000 1.035 100 G HN 0.471 nan 8.290 nan 0.000 0.449 101 Q N -0.550 119.299 119.800 0.081 0.000 2.975 101 Q HA 0.486 4.826 4.340 -0.000 0.000 0.324 101 Q C 0.304 176.353 176.000 0.083 0.000 0.830 101 Q CA -0.572 55.272 55.803 0.069 0.000 0.818 101 Q CB 0.654 29.433 28.738 0.067 0.000 1.440 101 Q HN 0.835 nan 8.270 nan 0.000 0.475 102 R N -1.108 119.428 120.500 0.061 0.000 2.527 102 R HA 0.747 5.087 4.340 -0.000 0.000 0.243 102 R C 0.379 176.716 176.300 0.062 0.000 1.206 102 R CA 0.161 56.296 56.100 0.058 0.000 1.134 102 R CB 0.293 30.614 30.300 0.035 0.000 1.347 102 R HN 0.832 nan 8.270 nan 0.000 0.580 103 T N -4.196 110.388 114.554 0.050 0.000 3.010 103 T HA 0.082 4.432 4.350 -0.000 0.000 0.252 103 T C 1.811 176.524 174.700 0.021 0.000 0.963 103 T CA -0.350 61.770 62.100 0.034 0.000 0.952 103 T CB -0.041 68.850 68.868 0.039 0.000 1.182 103 T HN 0.549 nan 8.240 nan 0.000 0.495 104 R N 2.389 122.902 120.500 0.022 0.000 2.083 104 R HA -0.028 4.312 4.340 -0.000 0.000 0.237 104 R C 0.741 177.049 176.300 0.012 0.000 1.137 104 R CA 2.073 58.182 56.100 0.015 0.000 0.951 104 R CB -0.280 30.029 30.300 0.015 0.000 0.851 104 R HN 0.667 nan 8.270 nan 0.000 0.434 105 T N -4.564 109.998 114.554 0.014 0.000 2.681 105 T HA 0.257 4.607 4.350 -0.000 0.000 0.296 105 T C -0.492 174.217 174.700 0.015 0.000 1.157 105 T CA -0.414 61.693 62.100 0.012 0.000 1.025 105 T CB 1.127 70.001 68.868 0.010 0.000 1.441 105 T HN 0.283 nan 8.240 nan 0.000 0.504 106 N N -0.234 118.474 118.700 0.013 0.000 2.721 106 N HA -0.074 4.666 4.740 -0.000 0.000 0.249 106 N C 0.134 175.655 175.510 0.018 0.000 1.072 106 N CA 1.204 54.263 53.050 0.015 0.000 0.710 106 N CB -1.373 37.124 38.487 0.017 0.000 0.993 106 N HN 1.271 nan 8.380 nan 0.000 0.547 107 A N -1.438 121.390 122.820 0.014 0.000 2.378 107 A HA 0.164 4.484 4.320 -0.000 0.000 0.213 107 A C 1.146 178.733 177.584 0.005 0.000 1.712 107 A CA -0.439 51.606 52.037 0.013 0.000 1.308 107 A CB 0.412 19.422 19.000 0.018 0.000 1.006 107 A HN 0.089 nan 8.150 nan 0.000 0.466 108 R N 0.581 121.084 120.500 0.005 0.000 2.377 108 R HA -0.082 4.258 4.340 -0.000 0.000 0.207 108 R C 1.905 178.206 176.300 0.000 0.000 1.075 108 R CA 1.298 57.399 56.100 0.002 0.000 1.035 108 R CB -1.304 28.998 30.300 0.003 0.000 0.857 108 R HN 0.699 nan 8.270 nan 0.000 0.475 109 T N 0.160 114.715 114.554 0.001 0.000 2.643 109 T HA -0.176 4.174 4.350 -0.000 0.000 0.264 109 T C 1.729 176.427 174.700 -0.003 0.000 1.045 109 T CA 1.471 63.572 62.100 0.001 0.000 1.155 109 T CB 0.248 69.118 68.868 0.004 0.000 0.863 109 T HN 0.210 nan 8.240 nan 0.000 0.420 110 R N 1.022 121.517 120.500 -0.008 0.000 2.033 110 R HA 0.354 4.694 4.340 -0.000 0.000 0.219 110 R C 1.201 177.492 176.300 -0.015 0.000 1.223 110 R CA 0.469 56.561 56.100 -0.013 0.000 0.971 110 R CB -0.407 29.880 30.300 -0.022 0.000 0.855 110 R HN 0.303 nan 8.270 nan 0.000 0.452 111 K N 1.608 121.996 120.400 -0.019 0.000 2.402 111 K HA 0.075 4.395 4.320 -0.000 0.000 0.279 111 K C -0.602 175.992 176.600 -0.010 0.000 1.082 111 K CA 0.912 57.188 56.287 -0.017 0.000 1.080 111 K CB -0.420 32.069 32.500 -0.019 0.000 0.899 111 K HN 0.491 nan 8.250 nan 0.000 0.469 112 G N 5.030 113.825 108.800 -0.009 0.000 3.276 112 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.679 112 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.679 112 G C -2.361 172.536 174.900 -0.005 0.000 0.911 112 G CA -0.680 44.417 45.100 -0.006 0.000 0.797 112 G HN 0.499 nan 8.290 nan 0.000 0.503 113 P HA 0.091 nan 4.420 nan 0.000 0.203 113 P C 1.521 178.820 177.300 -0.002 0.000 1.202 113 P CA 1.664 64.762 63.100 -0.004 0.000 0.917 113 P CB 0.221 31.919 31.700 -0.004 0.000 0.750 114 R N -2.916 117.582 120.500 -0.002 0.000 2.359 114 R HA 0.122 4.462 4.340 -0.000 0.000 0.242 114 R C -0.407 175.893 176.300 -0.001 0.000 0.809 114 R CA -0.036 56.063 56.100 -0.001 0.000 1.067 114 R CB 0.464 30.763 30.300 -0.001 0.000 1.693 114 R HN 0.015 nan 8.270 nan 0.000 0.451 115 K N 1.998 122.397 120.400 -0.002 0.000 2.472 115 K HA 0.044 4.364 4.320 -0.000 0.000 0.280 115 K C -0.464 176.136 176.600 -0.001 0.000 1.028 115 K CA 0.598 56.884 56.287 -0.002 0.000 1.045 115 K CB 0.622 33.120 32.500 -0.002 0.000 0.902 115 K HN -0.045 nan 8.250 nan 0.000 0.478 116 T N 3.004 117.558 114.554 -0.001 0.000 2.738 116 T HA 0.011 4.361 4.350 -0.000 0.000 0.277 116 T C 0.448 175.148 174.700 -0.000 0.000 0.981 116 T CA -0.330 61.770 62.100 -0.000 0.000 1.211 116 T CB -0.154 68.714 68.868 0.000 0.000 0.932 116 T HN 0.192 nan 8.240 nan 0.000 0.522 117 V N 2.909 122.823 119.914 -0.000 0.000 2.775 117 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 117 V C 0.952 177.046 176.094 0.000 0.000 1.062 117 V CA -1.159 61.141 62.300 -0.000 0.000 1.063 117 V CB 0.871 32.694 31.823 0.000 0.000 0.994 117 V HN 1.008 nan 8.190 nan 0.000 0.483 118 A N 3.697 126.517 122.820 0.000 0.000 2.500 118 A HA 0.448 4.768 4.320 -0.000 0.000 0.285 118 A C 1.014 178.598 177.584 0.001 0.000 1.183 118 A CA 0.337 52.374 52.037 0.000 0.000 0.851 118 A CB -0.892 18.108 19.000 0.000 0.000 1.091 118 A HN 1.190 nan 8.150 nan 0.000 0.521 119 G N 2.214 111.015 108.800 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 0.310 175.211 174.900 0.001 0.000 1.295 119 G CA -0.244 44.857 45.100 0.001 0.000 0.884 119 G HN 0.852 nan 8.290 nan 0.000 0.537 120 K N 0.661 121.062 120.400 0.002 0.000 2.518 120 K HA 0.037 4.357 4.320 -0.000 0.000 0.276 120 K C 1.293 177.894 176.600 0.002 0.000 0.974 120 K CA 0.536 56.824 56.287 0.002 0.000 0.986 120 K CB 0.691 33.192 32.500 0.002 0.000 0.901 120 K HN 0.591 nan 8.250 nan 0.000 0.497 121 K N 1.869 122.270 120.400 0.001 0.000 2.309 121 K HA 0.091 4.411 4.320 -0.000 0.000 0.210 121 K C -0.184 176.417 176.600 0.001 0.000 1.114 121 K CA 0.220 56.508 56.287 0.001 0.000 0.912 121 K CB 0.297 32.798 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 -1.965 174.636 176.600 0.002 0.000 1.041 122 K CA -0.251 56.037 56.287 0.001 0.000 1.031 122 K CB 1.338 33.839 32.500 0.001 0.000 1.479 122 K HN 0.263 nan 8.250 nan 0.000 0.518 123 A N 3.943 126.764 122.820 0.002 0.000 1.715 123 A HA 0.194 4.514 4.320 -0.000 0.000 0.273 123 A C -2.667 174.918 177.584 0.002 0.000 1.136 123 A CA -0.979 51.059 52.037 0.002 0.000 0.907 123 A CB -0.171 18.831 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 0.580 177.882 177.300 0.002 0.000 1.084 124 P CA 1.080 64.181 63.100 0.002 0.000 0.773 124 P CB 0.173 31.875 31.700 0.002 0.000 0.666 125 R N 1.688 122.189 120.500 0.002 0.000 2.586 125 R HA 0.391 4.731 4.340 -0.000 0.000 0.306 125 R C 0.411 176.713 176.300 0.003 0.000 1.079 125 R CA -0.115 55.986 56.100 0.003 0.000 1.083 125 R CB 0.343 30.644 30.300 0.002 0.000 1.306 125 R HN 0.272 nan 8.270 nan 0.000 0.567 126 K N 0.000 120.402 120.400 0.003 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.289 56.287 0.003 0.000 0.838 126 K CB 0.000 32.502 32.500 0.002 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543