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 1vov_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 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N 0.888 121.398 120.500 0.017 0.000 2.606 3 R HA 0.387 4.727 4.340 -0.000 0.000 0.276 3 R C 0.510 176.816 176.300 0.010 0.000 1.416 3 R CA 0.386 56.494 56.100 0.013 0.000 1.064 3 R CB -0.611 29.696 30.300 0.011 0.000 1.117 3 R HN 0.641 nan 8.270 nan 0.000 0.543 4 I N -0.614 119.961 120.570 0.010 0.000 4.456 4 I HA 0.251 4.421 4.170 -0.000 0.000 0.329 4 I C 1.035 177.154 176.117 0.002 0.000 1.313 4 I CA 0.246 61.549 61.300 0.005 0.000 1.205 4 I CB 0.504 38.507 38.000 0.004 0.000 1.179 4 I HN 0.574 nan 8.210 nan 0.000 0.419 5 A N 0.805 123.628 122.820 0.005 0.000 1.958 5 A HA 0.768 5.088 4.320 -0.000 0.000 0.185 5 A C 0.498 178.086 177.584 0.008 0.000 1.833 5 A CA 0.385 52.425 52.037 0.005 0.000 1.630 5 A CB -0.385 18.617 19.000 0.004 0.000 1.437 5 A HN 0.122 nan 8.150 nan 0.000 0.732 6 G N -0.116 108.691 108.800 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 0.343 175.250 174.900 0.012 0.000 1.316 6 G CA 0.293 45.400 45.100 0.011 0.000 0.944 6 G HN 1.911 nan 8.290 nan 0.000 0.489 7 V N -1.409 118.508 119.914 0.006 0.000 4.374 7 V HA -0.196 3.924 4.120 -0.000 0.000 0.218 7 V C -0.368 175.735 176.094 0.015 0.000 0.599 7 V CA 1.206 63.509 62.300 0.005 0.000 0.843 7 V CB -1.989 29.830 31.823 -0.007 0.000 0.841 7 V HN 0.653 nan 8.190 nan 0.000 1.012 8 E N 0.942 121.155 120.200 0.022 0.000 2.081 8 E HA 0.705 5.055 4.350 -0.000 0.000 0.276 8 E C 0.204 176.822 176.600 0.031 0.000 0.950 8 E CA -0.540 55.879 56.400 0.033 0.000 0.776 8 E CB 1.412 31.133 29.700 0.035 0.000 1.094 8 E HN 0.783 nan 8.360 nan 0.000 0.402 9 I N 3.784 124.376 120.570 0.037 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 -1.425 59.897 61.300 0.037 0.000 0.825 9 I CB 1.040 39.056 38.000 0.027 0.000 2.195 9 I HN 0.067 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 0.063 0.000 1.244 10 P CA -0.056 63.105 63.100 0.102 0.000 0.784 10 P CB 1.946 33.727 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 -0.415 175.884 176.300 -0.001 0.000 1.008 11 R CA -0.799 55.312 56.100 0.018 0.000 0.876 11 R CB 0.524 30.835 30.300 0.019 0.000 1.395 11 R HN 0.464 nan 8.270 nan 0.000 0.443 12 N N 1.124 119.818 118.700 -0.010 0.000 2.780 12 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 12 N C -1.243 174.243 175.510 -0.041 0.000 1.102 12 N CA 1.887 54.927 53.050 -0.017 0.000 0.697 12 N CB -0.273 38.213 38.487 -0.003 0.000 1.028 12 N HN 0.508 nan 8.380 nan 0.000 0.554 13 K N -0.888 119.477 120.400 -0.059 0.000 2.644 13 K HA 0.313 4.633 4.320 -0.000 0.000 0.284 13 K C -0.606 175.948 176.600 -0.077 0.000 1.023 13 K CA -0.765 55.471 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 -0.067 nan 8.250 nan 0.000 0.365 14 R N 0.506 120.954 120.500 -0.086 0.000 2.801 14 R HA 0.108 4.448 4.340 -0.000 0.000 0.273 14 R C 1.119 177.378 176.300 -0.069 0.000 1.080 14 R CA 0.052 56.113 56.100 -0.064 0.000 1.197 14 R CB 0.319 30.584 30.300 -0.058 0.000 1.109 14 R HN 0.438 nan 8.270 nan 0.000 0.535 15 V N 1.315 121.204 119.914 -0.042 0.000 2.488 15 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 15 V C 1.856 177.935 176.094 -0.025 0.000 1.046 15 V CA 2.110 64.393 62.300 -0.028 0.000 1.053 15 V CB -0.828 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 0.933 121.317 120.400 -0.026 0.000 2.149 16 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 16 D C 1.789 178.076 176.300 -0.021 0.000 1.001 16 D CA 1.909 55.900 54.000 -0.015 0.000 0.849 16 D CB -0.627 40.163 40.800 -0.016 0.000 0.939 16 D HN 0.286 nan 8.370 nan 0.000 0.449 17 V N 0.942 120.810 119.914 -0.076 0.000 2.270 17 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 17 V C 2.805 178.828 176.094 -0.119 0.000 1.043 17 V CA 1.712 63.920 62.300 -0.153 0.000 1.014 17 V CB -1.155 30.460 31.823 -0.347 0.000 0.645 17 V HN 0.455 nan 8.190 nan 0.000 0.447 18 A N -0.014 122.738 122.820 -0.114 0.000 1.997 18 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 18 A C 2.140 179.787 177.584 0.105 0.000 1.172 18 A CA 1.942 53.985 52.037 0.010 0.000 0.645 18 A CB -0.602 18.395 19.000 -0.005 0.000 0.813 18 A HN 0.515 nan 8.150 nan 0.000 0.454 19 L N -1.039 120.225 121.223 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 -1.373 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 -1.773 112.848 114.554 0.112 0.000 2.918 20 T HA -0.228 4.122 4.350 -0.000 0.000 0.271 20 T C 0.998 175.784 174.700 0.144 0.000 1.104 20 T CA 0.921 63.084 62.100 0.105 0.000 1.114 20 T CB -0.442 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 1.559 121.867 120.300 0.012 0.000 2.981 21 Y HA 0.345 4.895 4.550 -0.000 0.000 0.378 21 Y C 0.280 176.198 175.900 0.030 0.000 1.047 21 Y CA -0.849 57.263 58.100 0.021 0.000 1.698 21 Y CB -1.085 37.386 38.460 0.018 0.000 1.780 21 Y HN 0.236 nan 8.280 nan 0.000 0.452 22 I N -1.722 118.890 120.570 0.070 0.000 2.827 22 I HA 0.010 4.180 4.170 -0.000 0.000 0.298 22 I C 0.263 176.415 176.117 0.058 0.000 1.235 22 I CA -1.202 60.140 61.300 0.069 0.000 1.021 22 I CB 1.549 39.592 38.000 0.072 0.000 1.259 22 I HN -0.155 nan 8.210 nan 0.000 0.427 23 Y N 3.664 123.950 120.300 -0.024 0.000 2.348 23 Y HA -0.173 4.377 4.550 0.000 0.000 0.285 23 Y C 1.636 177.529 175.900 -0.012 0.000 1.173 23 Y CA 2.164 60.248 58.100 -0.026 0.000 1.263 23 Y CB 0.122 38.569 38.460 -0.022 0.000 0.974 23 Y HN 0.632 nan 8.280 nan 0.000 0.547 24 G N -0.896 107.826 108.800 -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 0.416 175.247 174.900 -0.115 0.000 1.115 24 G CA -0.177 44.809 45.100 -0.190 0.000 0.782 24 G HN 0.213 nan 8.290 nan 0.000 0.524 25 I N 1.390 121.926 120.570 -0.056 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 -0.076 61.208 61.300 -0.026 0.000 1.406 25 I CB 1.640 39.646 38.000 0.010 0.000 1.405 25 I HN 0.124 nan 8.210 nan 0.000 0.548 26 G N 4.309 113.099 108.800 -0.016 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 0.614 175.520 174.900 0.011 0.000 1.531 26 G CA 0.002 45.096 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 2.317 178.930 176.600 0.022 0.000 1.030 27 K CA 0.834 57.133 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 1.597 124.431 122.820 0.023 0.000 2.263 28 A HA -0.023 4.297 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 0.719 52.774 52.037 0.030 0.000 0.810 28 A CB -0.294 18.727 19.000 0.035 0.000 0.784 28 A HN 0.307 nan 8.150 nan 0.000 0.486 29 R N -2.237 118.278 120.500 0.024 0.000 2.573 29 R HA 0.279 4.619 4.340 -0.000 0.000 0.224 29 R C 1.913 178.229 176.300 0.027 0.000 0.904 29 R CA 0.641 56.752 56.100 0.018 0.000 0.995 29 R CB 0.016 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 2.093 124.931 122.820 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 1.187 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 -0.155 4.165 4.320 -0.000 0.000 0.204 31 K C 1.923 178.543 176.600 0.033 0.000 1.048 31 K CA 1.507 57.811 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 1.574 178.214 176.600 0.066 0.000 0.991 32 E CA 1.014 57.439 56.400 0.042 0.000 0.810 32 E CB -0.026 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 0.608 123.488 122.820 0.100 0.000 1.930 33 A HA -0.067 4.253 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 0.527 52.686 52.037 0.204 0.000 0.632 33 A CB -0.436 18.696 19.000 0.220 0.000 0.819 33 A HN 0.235 nan 8.150 nan 0.000 0.445 34 L N -0.384 120.878 121.223 0.064 0.000 2.013 34 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 34 L C 2.685 179.544 176.870 -0.018 0.000 1.073 34 L CA 1.933 56.787 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 1.040 121.228 120.200 -0.019 0.000 2.021 35 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 35 E C 2.009 178.550 176.600 -0.098 0.000 1.015 35 E CA 1.617 57.991 56.400 -0.043 0.000 0.824 35 E CB -0.139 29.545 29.700 -0.026 0.000 0.762 35 E HN 0.119 nan 8.360 nan 0.000 0.454 36 K N -0.483 119.831 120.400 -0.143 0.000 2.442 36 K HA -0.074 4.246 4.320 -0.000 0.000 0.200 36 K C 1.203 177.543 176.600 -0.434 0.000 1.045 36 K CA 1.510 57.605 56.287 -0.321 0.000 0.937 36 K CB -0.241 31.971 32.500 -0.480 0.000 0.757 36 K HN 0.261 nan 8.250 nan 0.000 0.474 37 T N -0.870 113.521 114.554 -0.271 0.000 3.091 37 T HA 0.181 4.531 4.350 -0.000 0.000 0.277 37 T C 0.571 175.211 174.700 -0.099 0.000 0.996 37 T CA 0.182 62.164 62.100 -0.195 0.000 0.897 37 T CB 0.839 69.649 68.868 -0.095 0.000 1.109 37 T HN 0.313 nan 8.240 nan 0.000 0.534 38 G N 2.575 111.322 108.800 -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 -0.185 174.694 174.900 -0.035 0.000 0.979 38 G CA 0.121 45.187 45.100 -0.056 0.000 1.193 38 G HN 0.635 nan 8.290 nan 0.000 0.508 39 I N -0.225 120.329 120.570 -0.026 0.000 2.730 39 I HA 0.352 4.522 4.170 -0.000 0.000 0.298 39 I C 0.129 176.240 176.117 -0.010 0.000 1.089 39 I CA -1.226 60.066 61.300 -0.014 0.000 1.041 39 I CB 1.981 39.978 38.000 -0.004 0.000 1.235 39 I HN 0.210 nan 8.210 nan 0.000 0.423 40 N N 5.083 123.778 118.700 -0.009 0.000 2.524 40 N HA 0.299 5.039 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 -1.562 51.483 53.050 -0.008 0.000 0.984 40 N CB 2.231 40.712 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 -0.038 177.255 177.300 -0.012 0.000 1.150 41 P CA 0.922 64.018 63.100 -0.006 0.000 0.814 41 P CB 0.092 31.789 31.700 -0.004 0.000 0.787 42 A N 0.114 122.926 122.820 -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 0.333 52.361 52.037 -0.015 0.000 1.370 42 A CB -1.666 17.326 19.000 -0.012 0.000 0.934 42 A HN 0.261 nan 8.150 nan 0.000 0.628 43 T N -3.038 111.507 114.554 -0.016 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 70.242 68.868 -0.009 0.000 1.157 43 T HN 0.249 nan 8.240 nan 0.000 0.550 44 R N -0.002 120.488 120.500 -0.015 0.000 2.486 44 R HA 0.640 4.980 4.340 -0.000 0.000 0.286 44 R C 0.894 177.186 176.300 -0.014 0.000 0.999 44 R CA -0.595 55.495 56.100 -0.018 0.000 0.993 44 R CB 0.779 31.070 30.300 -0.014 0.000 1.084 44 R HN 0.573 nan 8.270 nan 0.000 0.487 45 V N 4.092 123.996 119.914 -0.016 0.000 2.256 45 V HA -0.178 3.942 4.120 -0.000 0.000 0.240 45 V C 2.136 178.228 176.094 -0.003 0.000 1.036 45 V CA 1.628 63.923 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 1.093 121.490 120.400 -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 2.387 58.673 56.287 -0.001 0.000 0.926 46 K CB -1.362 31.137 32.500 -0.002 0.000 0.713 46 K HN 0.540 nan 8.250 nan 0.000 0.444 47 D N 1.514 121.912 120.400 -0.003 0.000 2.158 47 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 47 D C 0.457 176.756 176.300 -0.001 0.000 0.995 47 D CA 0.538 54.536 54.000 -0.003 0.000 0.846 47 D CB -0.058 40.739 40.800 -0.005 0.000 0.941 47 D HN 0.273 nan 8.370 nan 0.000 0.456 48 L N 2.618 123.840 121.223 -0.000 0.000 2.704 48 L HA 0.011 4.351 4.340 -0.000 0.000 0.279 48 L C 0.780 177.652 176.870 0.004 0.000 1.147 48 L CA -0.294 54.547 54.840 0.002 0.000 0.994 48 L CB -0.178 41.884 42.059 0.005 0.000 1.332 48 L HN -0.099 nan 8.230 nan 0.000 0.471 49 T N 0.228 114.784 114.554 0.003 0.000 2.663 49 T HA -0.096 4.254 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 -0.422 61.679 62.100 0.003 0.000 1.039 49 T CB 0.817 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 0.837 121.040 120.200 0.005 0.000 2.147 50 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 50 E C 2.161 178.765 176.600 0.007 0.000 1.005 50 E CA 1.751 58.155 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 0.598 123.421 122.820 0.005 0.000 1.869 51 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 51 A C 2.130 179.719 177.584 0.008 0.000 1.203 51 A CA 2.345 54.385 52.037 0.005 0.000 0.638 51 A CB -0.961 18.041 19.000 0.003 0.000 0.831 51 A HN 0.387 nan 8.150 nan 0.000 0.450 52 E N -0.484 119.720 120.200 0.008 0.000 2.106 52 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 52 E C 1.859 178.470 176.600 0.017 0.000 0.984 52 E CA 1.093 57.500 56.400 0.011 0.000 0.806 52 E CB -0.399 29.306 29.700 0.008 0.000 0.750 52 E HN 0.370 nan 8.360 nan 0.000 0.458 53 V N 0.502 120.424 119.914 0.015 0.000 2.490 53 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 53 V C 2.156 178.261 176.094 0.019 0.000 1.061 53 V CA 1.247 63.556 62.300 0.016 0.000 1.064 53 V CB -0.520 31.310 31.823 0.012 0.000 0.670 53 V HN 0.153 nan 8.190 nan 0.000 0.461 54 V N 0.096 120.021 119.914 0.018 0.000 2.255 54 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 54 V C 2.701 178.814 176.094 0.033 0.000 1.051 54 V CA 1.979 64.291 62.300 0.019 0.000 1.018 54 V CB -0.837 30.995 31.823 0.015 0.000 0.641 54 V HN 0.462 nan 8.190 nan 0.000 0.445 55 R N 0.260 120.784 120.500 0.040 0.000 2.133 55 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 55 R C 2.177 178.545 176.300 0.114 0.000 1.151 55 R CA 1.883 58.025 56.100 0.069 0.000 0.971 55 R CB -0.925 29.406 30.300 0.051 0.000 0.866 55 R HN 0.561 nan 8.270 nan 0.000 0.447 56 L N -0.776 120.492 121.223 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 0.838 55.711 54.840 0.054 0.000 0.759 56 L CB -0.610 41.470 42.059 0.034 0.000 0.914 56 L HN 0.001 nan 8.230 nan 0.000 0.439 57 R N 0.440 120.948 120.500 0.013 0.000 2.200 57 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 57 R C 1.752 178.048 176.300 -0.006 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 -1.855 118.353 120.200 0.012 0.000 2.307 58 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 58 E C 1.389 177.995 176.600 0.009 0.000 0.967 58 E CA 0.219 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 2.777 123.053 120.300 -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 1.530 59.598 58.100 -0.054 0.000 1.115 59 Y CB -0.705 37.727 38.460 -0.047 0.000 0.975 59 Y HN -0.187 nan 8.280 nan 0.000 0.487 60 V N 1.338 120.964 119.914 -0.480 0.000 2.255 60 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 60 V C 2.263 178.152 176.094 -0.342 0.000 1.051 60 V CA 2.405 64.393 62.300 -0.520 0.000 1.018 60 V CB -0.814 30.902 31.823 -0.177 0.000 0.641 60 V HN 0.460 nan 8.190 nan 0.000 0.445 61 E N 0.095 120.180 120.200 -0.191 0.000 2.331 61 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 61 E C 1.327 177.833 176.600 -0.158 0.000 1.008 61 E CA 0.578 56.899 56.400 -0.132 0.000 0.843 61 E CB -0.424 29.233 29.700 -0.071 0.000 0.761 61 E HN 0.662 nan 8.360 nan 0.000 0.507 62 N N 1.482 120.047 118.700 -0.225 0.000 3.210 62 N HA -0.031 4.709 4.740 -0.000 0.000 0.314 62 N C -0.569 174.744 175.510 -0.329 0.000 1.291 62 N CA -0.167 52.747 53.050 -0.227 0.000 1.202 62 N CB 0.266 38.634 38.487 -0.199 0.000 1.475 62 N HN -0.080 nan 8.380 nan 0.000 0.554 63 T N -0.394 114.000 114.554 -0.266 0.000 2.944 63 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 63 T C 0.409 175.014 174.700 -0.159 0.000 1.010 63 T CA -0.662 61.265 62.100 -0.288 0.000 1.025 63 T CB 0.741 69.511 68.868 -0.164 0.000 1.079 63 T HN 0.211 nan 8.240 nan 0.000 0.516 64 W N 1.203 122.479 121.300 -0.041 0.000 1.678 64 W HA 0.363 5.023 4.660 -0.000 0.000 0.534 64 W C 0.660 177.167 176.519 -0.020 0.000 2.110 64 W CA -0.478 56.852 57.345 -0.025 0.000 2.377 64 W CB -0.222 29.226 29.460 -0.020 0.000 2.106 64 W HN 0.454 nan 8.180 nan 0.000 0.814 65 K N 1.332 121.901 120.400 0.281 0.000 2.237 65 K HA 0.328 4.648 4.320 -0.000 0.000 0.283 65 K C -1.011 175.661 176.600 0.121 0.000 1.080 65 K CA 0.546 56.915 56.287 0.136 0.000 0.965 65 K CB -0.832 31.714 32.500 0.077 0.000 1.098 65 K HN 0.246 nan 8.250 nan 0.000 0.434 66 L N 2.379 123.661 121.223 0.100 0.000 2.540 66 L HA 0.261 4.601 4.340 -0.000 0.000 0.256 66 L C 0.715 177.633 176.870 0.079 0.000 1.001 66 L CA -0.896 53.993 54.840 0.081 0.000 0.843 66 L CB 1.677 43.783 42.059 0.078 0.000 1.436 66 L HN 0.600 nan 8.230 nan 0.000 0.410 67 E N 1.244 121.504 120.200 0.098 0.000 3.848 67 E HA -0.347 4.003 4.350 -0.000 0.000 0.326 67 E C 1.249 177.949 176.600 0.166 0.000 1.382 67 E CA 2.632 59.148 56.400 0.194 0.000 1.859 67 E CB -1.038 28.755 29.700 0.154 0.000 1.665 67 E HN 1.039 nan 8.360 nan 0.000 0.299 68 G N 0.450 109.312 108.800 0.103 0.000 2.511 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 1.466 176.393 174.900 0.046 0.000 1.133 68 G CA 1.065 46.203 45.100 0.062 0.000 0.792 68 G HN 0.511 nan 8.290 nan 0.000 0.539 69 E N -0.414 119.817 120.200 0.051 0.000 2.340 69 E HA 0.194 4.544 4.350 -0.000 0.000 0.198 69 E C 2.004 178.632 176.600 0.046 0.000 0.961 69 E CA -0.354 56.071 56.400 0.042 0.000 0.905 69 E CB -0.010 29.715 29.700 0.043 0.000 0.884 69 E HN 0.299 nan 8.360 nan 0.000 0.491 70 L N 1.478 122.738 121.223 0.061 0.000 2.642 70 L HA -0.002 4.338 4.340 -0.000 0.000 0.236 70 L C 1.461 178.360 176.870 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 42.017 42.059 0.073 0.000 0.968 70 L HN 0.083 nan 8.230 nan 0.000 0.453 71 R N -0.372 120.154 120.500 0.043 0.000 2.343 71 R HA 0.023 4.363 4.340 -0.000 0.000 0.202 71 R C 1.114 177.422 176.300 0.014 0.000 1.023 71 R CA 0.569 56.684 56.100 0.024 0.000 1.084 71 R CB -0.138 30.169 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 0.018 0.000 2.589 72 A HA 0.110 4.430 4.320 -0.000 0.000 0.283 72 A C 0.874 178.463 177.584 0.008 0.000 1.187 72 A CA -0.272 51.771 52.037 0.011 0.000 0.957 72 A CB 0.440 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 -0.782 119.424 120.200 0.010 0.000 2.671 73 E HA 0.080 4.430 4.350 -0.000 0.000 0.204 73 E C 0.499 177.101 176.600 0.003 0.000 0.940 73 E CA 0.423 56.825 56.400 0.003 0.000 1.328 73 E CB 0.509 30.211 29.700 0.003 0.000 1.214 73 E HN 0.114 nan 8.360 nan 0.000 0.624 74 V N 1.043 120.964 119.914 0.011 0.000 2.370 74 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 74 V C 2.248 178.339 176.094 -0.005 0.000 1.068 74 V CA 2.486 64.794 62.300 0.013 0.000 1.061 74 V CB -0.525 31.306 31.823 0.014 0.000 0.656 74 V HN 0.408 nan 8.190 nan 0.000 0.455 75 A N -1.126 121.687 122.820 -0.012 0.000 2.085 75 A HA 0.448 4.768 4.320 -0.000 0.000 0.208 75 A C 2.266 179.834 177.584 -0.027 0.000 1.191 75 A CA 0.969 52.991 52.037 -0.024 0.000 0.799 75 A CB -0.349 18.638 19.000 -0.022 0.000 0.877 75 A HN 0.482 nan 8.150 nan 0.000 0.473 76 A N 0.853 123.662 122.820 -0.019 0.000 1.978 76 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 76 A C 1.755 179.324 177.584 -0.025 0.000 1.170 76 A CA 1.610 53.636 52.037 -0.019 0.000 0.636 76 A CB -0.683 18.309 19.000 -0.012 0.000 0.810 76 A HN 0.508 nan 8.150 nan 0.000 0.448 77 N N -0.367 118.317 118.700 -0.026 0.000 2.430 77 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 77 N C 1.118 176.600 175.510 -0.046 0.000 1.032 77 N CA 1.547 54.579 53.050 -0.031 0.000 0.893 77 N CB -0.142 38.329 38.487 -0.027 0.000 0.957 77 N HN 0.663 nan 8.380 nan 0.000 0.442 78 I N -0.925 119.611 120.570 -0.057 0.000 4.439 78 I HA 0.024 4.194 4.170 -0.000 0.000 0.331 78 I C 1.821 177.898 176.117 -0.067 0.000 1.345 78 I CA -0.151 61.096 61.300 -0.088 0.000 1.193 78 I CB 0.264 38.179 38.000 -0.142 0.000 1.221 78 I HN -0.150 nan 8.210 nan 0.000 0.429 79 K N 2.840 123.214 120.400 -0.043 0.000 2.113 79 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 79 K C 1.987 178.575 176.600 -0.019 0.000 1.047 79 K CA 1.555 57.824 56.287 -0.029 0.000 0.928 79 K CB 0.058 32.546 32.500 -0.021 0.000 0.716 79 K HN 0.280 nan 8.250 nan 0.000 0.446 80 R N 1.364 121.854 120.500 -0.018 0.000 2.335 80 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 80 R C 0.672 176.974 176.300 0.004 0.000 0.940 80 R CA 0.284 56.381 56.100 -0.006 0.000 1.086 80 R CB -0.381 29.915 30.300 -0.007 0.000 1.073 80 R HN 0.354 nan 8.270 nan 0.000 0.504 81 L N -4.261 116.961 121.223 -0.001 0.000 3.293 81 L HA 0.468 4.808 4.340 -0.000 0.000 0.345 81 L C 0.377 177.275 176.870 0.048 0.000 1.311 81 L CA -0.401 54.460 54.840 0.036 0.000 0.846 81 L CB 0.945 43.024 42.059 0.034 0.000 1.293 81 L HN -0.156 nan 8.230 nan 0.000 0.601 82 M N -0.102 119.513 119.600 0.023 0.000 2.818 82 M HA 0.285 4.765 4.480 -0.000 0.000 0.207 82 M C 0.651 176.980 176.300 0.048 0.000 1.874 82 M CA 1.047 56.362 55.300 0.025 0.000 1.238 82 M CB 0.322 32.900 32.600 -0.036 0.000 1.287 82 M HN 0.315 nan 8.290 nan 0.000 0.592 83 D N 2.000 122.413 120.400 0.022 0.000 2.384 83 D HA 0.041 4.681 4.640 -0.000 0.000 0.222 83 D C 0.880 177.194 176.300 0.024 0.000 0.976 83 D CA 0.499 54.511 54.000 0.019 0.000 0.915 83 D CB 0.012 40.818 40.800 0.009 0.000 0.896 83 D HN 0.504 nan 8.370 nan 0.000 0.523 84 I N -2.940 117.657 120.570 0.046 0.000 2.797 84 I HA 0.383 4.553 4.170 -0.000 0.000 0.310 84 I C 1.547 177.681 176.117 0.029 0.000 0.990 84 I CA -0.793 60.526 61.300 0.032 0.000 1.228 84 I CB 1.149 39.167 38.000 0.030 0.000 1.406 84 I HN -0.262 nan 8.210 nan 0.000 0.534 85 G N 2.572 111.384 108.800 0.021 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 0.673 175.587 174.900 0.022 0.000 1.160 85 G CA 0.002 45.111 45.100 0.014 0.000 0.819 85 G HN 0.822 nan 8.290 nan 0.000 0.516 86 C N 0.614 119.933 119.300 0.032 0.000 2.378 86 C HA -0.056 4.404 4.460 -0.000 0.000 0.395 86 C C 2.009 177.019 174.990 0.034 0.000 1.476 86 C CA -0.219 58.830 59.018 0.053 0.000 1.541 86 C CB -0.818 26.960 27.740 0.063 0.000 2.524 86 C HN 0.629 nan 8.230 nan 0.000 0.595 87 Y N 5.025 125.310 120.300 -0.025 0.000 2.114 87 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 87 Y C 2.346 178.209 175.900 -0.061 0.000 1.165 87 Y CA 2.394 60.470 58.100 -0.040 0.000 1.148 87 Y CB -0.385 38.062 38.460 -0.021 0.000 0.972 87 Y HN 0.792 nan 8.280 nan 0.000 0.504 88 R N 0.700 120.978 120.500 -0.369 0.000 2.189 88 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 88 R C 2.287 178.392 176.300 -0.325 0.000 1.092 88 R CA 0.528 56.383 56.100 -0.408 0.000 0.989 88 R CB -0.769 29.485 30.300 -0.077 0.000 0.876 88 R HN 0.549 nan 8.270 nan 0.000 0.457 89 G N 1.368 109.988 108.800 -0.301 0.000 2.345 89 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.161 89 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.161 89 G C 1.008 174.850 174.900 -1.763 0.000 1.656 89 G CA 0.746 45.371 45.100 -0.791 0.000 0.940 89 G HN 0.255 nan 8.290 nan 0.000 0.374 90 L N -1.096 119.968 121.223 -0.265 0.000 2.969 90 L HA -0.332 4.008 4.340 -0.000 0.000 0.192 90 L C 2.534 179.327 176.870 -0.127 0.000 1.957 90 L CA 2.324 57.077 54.840 -0.145 0.000 0.740 90 L CB -0.660 41.329 42.059 -0.116 0.000 1.448 90 L HN 0.373 nan 8.230 nan 0.000 0.414 91 R N -0.406 119.973 120.500 -0.201 0.000 2.328 91 R HA 0.018 4.358 4.340 -0.000 0.000 0.206 91 R C 1.233 177.600 176.300 0.112 0.000 0.990 91 R CA 0.594 56.651 56.100 -0.072 0.000 1.085 91 R CB -0.456 29.791 30.300 -0.089 0.000 0.998 91 R HN 0.624 nan 8.270 nan 0.000 0.484 92 H N 0.007 119.050 119.070 -0.046 0.000 2.367 92 H HA 0.250 4.806 4.556 -0.000 0.000 0.304 92 H C 1.880 177.193 175.328 -0.026 0.000 1.023 92 H CA 0.138 56.164 56.048 -0.037 0.000 1.342 92 H CB 0.094 29.834 29.762 -0.037 0.000 1.486 92 H HN -0.098 nan 8.280 nan 0.000 0.596 93 R N 0.994 121.560 120.500 0.110 0.000 2.139 93 R HA -0.035 4.305 4.340 -0.000 0.000 0.243 93 R C 1.372 177.692 176.300 0.032 0.000 1.145 93 R CA 0.838 56.968 56.100 0.050 0.000 0.976 93 R CB 0.038 30.350 30.300 0.020 0.000 0.866 93 R HN 0.199 nan 8.270 nan 0.000 0.449 94 R N -0.801 119.716 120.500 0.029 0.000 2.397 94 R HA 0.123 4.463 4.340 -0.000 0.000 0.241 94 R C 0.763 177.077 176.300 0.023 0.000 0.914 94 R CA 0.535 56.645 56.100 0.017 0.000 1.071 94 R CB 0.256 30.557 30.300 0.002 0.000 1.116 94 R HN 0.382 nan 8.270 nan 0.000 0.524 95 G N 2.186 111.014 108.800 0.045 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 0.132 175.050 174.900 0.029 0.000 1.029 95 G CA 0.544 45.668 45.100 0.039 0.000 0.840 95 G HN 0.198 nan 8.290 nan 0.000 0.505 96 L N 0.086 121.326 121.223 0.028 0.000 2.400 96 L HA 0.540 4.880 4.340 -0.000 0.000 0.264 96 L C -1.471 175.407 176.870 0.013 0.000 1.061 96 L CA -2.730 52.117 54.840 0.012 0.000 0.799 96 L CB 0.750 42.808 42.059 -0.001 0.000 1.240 96 L HN -0.116 nan 8.230 nan 0.000 0.461 97 P HA -0.056 nan 4.420 nan 0.000 0.261 97 P C -0.447 176.841 177.300 -0.020 0.000 1.173 97 P CA 0.193 63.293 63.100 -0.001 0.000 0.760 97 P CB 0.495 32.195 31.700 -0.000 0.000 0.783 98 V N 4.215 124.117 119.914 -0.021 0.000 2.435 98 V HA 0.411 4.531 4.120 -0.000 0.000 0.263 98 V C 0.698 176.725 176.094 -0.112 0.000 1.087 98 V CA -0.006 62.244 62.300 -0.083 0.000 1.253 98 V CB -0.883 30.942 31.823 0.002 0.000 1.462 98 V HN 0.567 nan 8.190 nan 0.000 0.547 99 R N 1.673 122.134 120.500 -0.065 0.000 3.118 99 R HA 0.404 4.744 4.340 -0.000 0.000 0.215 99 R C 0.456 176.799 176.300 0.072 0.000 1.651 99 R CA -0.036 56.070 56.100 0.010 0.000 1.020 99 R CB 1.059 31.374 30.300 0.025 0.000 1.526 99 R HN 0.806 nan 8.270 nan 0.000 0.485 100 G N 2.792 111.681 108.800 0.147 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 -0.327 174.614 174.900 0.069 0.000 0.274 100 G CA 0.703 45.884 45.100 0.136 0.000 1.035 100 G HN 0.472 nan 8.290 nan 0.000 0.449 101 Q N -0.550 119.282 119.800 0.053 0.000 2.975 101 Q HA 0.486 4.826 4.340 -0.000 0.000 0.324 101 Q C 0.305 176.320 176.000 0.026 0.000 0.830 101 Q CA -0.568 55.255 55.803 0.032 0.000 0.818 101 Q CB 0.650 29.402 28.738 0.024 0.000 1.440 101 Q HN 0.836 nan 8.270 nan 0.000 0.475 102 R N -1.112 119.399 120.500 0.018 0.000 2.527 102 R HA 0.748 5.088 4.340 -0.000 0.000 0.243 102 R C 0.379 176.684 176.300 0.009 0.000 1.206 102 R CA 0.161 56.269 56.100 0.013 0.000 1.134 102 R CB 0.288 30.594 30.300 0.011 0.000 1.347 102 R HN 0.832 nan 8.270 nan 0.000 0.580 103 T N -4.203 110.355 114.554 0.007 0.000 3.010 103 T HA 0.082 4.432 4.350 -0.000 0.000 0.252 103 T C 1.813 176.515 174.700 0.003 0.000 0.963 103 T CA -0.349 61.754 62.100 0.004 0.000 0.952 103 T CB -0.044 68.824 68.868 0.001 0.000 1.182 103 T HN 0.548 nan 8.240 nan 0.000 0.495 104 R N 2.391 122.893 120.500 0.004 0.000 2.083 104 R HA -0.029 4.311 4.340 -0.000 0.000 0.237 104 R C 0.744 177.046 176.300 0.004 0.000 1.137 104 R CA 2.075 58.177 56.100 0.003 0.000 0.951 104 R CB -0.281 30.021 30.300 0.004 0.000 0.851 104 R HN 0.668 nan 8.270 nan 0.000 0.434 105 T N -4.575 109.982 114.554 0.004 0.000 2.681 105 T HA 0.257 4.607 4.350 -0.000 0.000 0.296 105 T C -0.490 174.213 174.700 0.006 0.000 1.157 105 T CA -0.413 61.690 62.100 0.005 0.000 1.025 105 T CB 1.126 69.997 68.868 0.004 0.000 1.441 105 T HN 0.282 nan 8.240 nan 0.000 0.504 106 N N -0.232 118.472 118.700 0.006 0.000 2.721 106 N HA -0.074 4.666 4.740 -0.000 0.000 0.249 106 N C 0.134 175.649 175.510 0.007 0.000 1.072 106 N CA 1.204 54.258 53.050 0.007 0.000 0.710 106 N CB -1.372 37.120 38.487 0.008 0.000 0.993 106 N HN 1.271 nan 8.380 nan 0.000 0.547 107 A N -1.440 121.383 122.820 0.006 0.000 2.378 107 A HA 0.164 4.484 4.320 -0.000 0.000 0.213 107 A C 1.148 178.734 177.584 0.004 0.000 1.712 107 A CA -0.438 51.602 52.037 0.006 0.000 1.308 107 A CB 0.410 19.413 19.000 0.005 0.000 1.006 107 A HN 0.089 nan 8.150 nan 0.000 0.466 108 R N 0.583 121.086 120.500 0.004 0.000 2.377 108 R HA -0.082 4.258 4.340 -0.000 0.000 0.207 108 R C 1.908 178.210 176.300 0.003 0.000 1.075 108 R CA 1.298 57.400 56.100 0.003 0.000 1.035 108 R CB -1.306 28.995 30.300 0.003 0.000 0.857 108 R HN 0.700 nan 8.270 nan 0.000 0.475 109 T N 0.173 114.729 114.554 0.004 0.000 2.643 109 T HA -0.179 4.171 4.350 -0.000 0.000 0.264 109 T C 1.729 176.431 174.700 0.003 0.000 1.045 109 T CA 1.481 63.584 62.100 0.004 0.000 1.155 109 T CB 0.246 69.117 68.868 0.004 0.000 0.863 109 T HN 0.211 nan 8.240 nan 0.000 0.420 110 R N 1.028 121.530 120.500 0.003 0.000 2.041 110 R HA 0.353 4.693 4.340 -0.000 0.000 0.221 110 R C 1.207 177.508 176.300 0.003 0.000 1.196 110 R CA 0.474 56.576 56.100 0.003 0.000 0.969 110 R CB -0.409 29.894 30.300 0.005 0.000 0.858 110 R HN 0.305 nan 8.270 nan 0.000 0.444 111 K N 1.606 122.008 120.400 0.002 0.000 2.402 111 K HA 0.076 4.396 4.320 -0.000 0.000 0.279 111 K C -0.601 176.000 176.600 0.001 0.000 1.082 111 K CA 0.910 57.199 56.287 0.002 0.000 1.080 111 K CB -0.418 32.082 32.500 0.001 0.000 0.899 111 K HN 0.491 nan 8.250 nan 0.000 0.469 112 G N 5.030 113.831 108.800 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 -2.362 172.539 174.900 0.001 0.000 0.989 112 G CA -0.681 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 0.091 nan 4.420 nan 0.000 0.203 113 P C 1.521 178.821 177.300 0.001 0.000 1.202 113 P CA 1.667 64.767 63.100 0.000 0.000 0.917 113 P CB 0.221 31.920 31.700 -0.000 0.000 0.750 114 R N -2.915 117.585 120.500 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 -0.037 56.064 56.100 0.001 0.000 1.067 114 R CB 0.461 30.762 30.300 0.001 0.000 1.693 114 R HN 0.014 nan 8.270 nan 0.000 0.451 115 K N 2.007 122.407 120.400 0.000 0.000 2.472 115 K HA 0.042 4.362 4.320 -0.000 0.000 0.280 115 K C -0.463 176.138 176.600 0.000 0.000 1.028 115 K CA 0.606 56.893 56.287 0.000 0.000 1.045 115 K CB 0.610 33.110 32.500 -0.000 0.000 0.902 115 K HN -0.044 nan 8.250 nan 0.000 0.478 116 T N 3.007 117.562 114.554 0.001 0.000 2.738 116 T HA 0.011 4.361 4.350 -0.000 0.000 0.277 116 T C 0.450 175.151 174.700 0.001 0.000 0.981 116 T CA -0.333 61.768 62.100 0.001 0.000 1.211 116 T CB -0.152 68.716 68.868 0.001 0.000 0.932 116 T HN 0.192 nan 8.240 nan 0.000 0.522 117 V N 2.900 122.814 119.914 0.001 0.000 2.732 117 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 117 V C 0.952 177.046 176.094 0.001 0.000 1.060 117 V CA -1.162 61.138 62.300 0.001 0.000 1.038 117 V CB 0.871 32.694 31.823 0.001 0.000 1.003 117 V HN 1.008 nan 8.190 nan 0.000 0.481 118 A N 3.682 126.502 122.820 0.001 0.000 2.500 118 A HA 0.448 4.768 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 0.337 52.374 52.037 0.001 0.000 0.851 118 A CB -0.896 18.104 19.000 0.000 0.000 1.091 118 A HN 1.190 nan 8.150 nan 0.000 0.521 119 G N 2.210 111.010 108.800 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 0.310 175.210 174.900 0.001 0.000 1.295 119 G CA -0.245 44.856 45.100 0.001 0.000 0.884 119 G HN 0.851 nan 8.290 nan 0.000 0.537 120 K N 0.665 121.065 120.400 0.001 0.000 2.518 120 K HA 0.036 4.356 4.320 -0.000 0.000 0.276 120 K C 1.293 177.894 176.600 0.001 0.000 0.974 120 K CA 0.536 56.824 56.287 0.001 0.000 0.986 120 K CB 0.691 33.192 32.500 0.001 0.000 0.901 120 K HN 0.591 nan 8.250 nan 0.000 0.497 121 K N 1.873 122.274 120.400 0.001 0.000 2.309 121 K HA 0.091 4.411 4.320 -0.000 0.000 0.210 121 K C -0.184 176.416 176.600 0.001 0.000 1.114 121 K CA 0.223 56.511 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 1.090 121.490 120.400 0.001 0.000 2.499 122 K HA 0.412 4.732 4.320 -0.000 0.000 0.215 122 K C -1.968 174.632 176.600 0.001 0.000 1.041 122 K CA -0.253 56.035 56.287 0.001 0.000 1.031 122 K CB 1.342 33.842 32.500 0.001 0.000 1.479 122 K HN 0.264 nan 8.250 nan 0.000 0.518 123 A N 3.945 126.765 122.820 0.001 0.000 1.715 123 A HA 0.194 4.514 4.320 -0.000 0.000 0.273 123 A C -2.669 174.916 177.584 0.001 0.000 1.136 123 A CA -0.978 51.059 52.037 0.001 0.000 0.907 123 A CB -0.166 18.835 19.000 0.001 0.000 1.152 123 A HN 0.559 nan 8.150 nan 0.000 0.375 124 P HA -0.129 nan 4.420 nan 0.000 0.249 124 P C 0.582 177.883 177.300 0.001 0.000 1.084 124 P CA 1.077 64.178 63.100 0.001 0.000 0.773 124 P CB 0.174 31.874 31.700 0.001 0.000 0.666 125 R N 1.693 122.194 120.500 0.001 0.000 2.586 125 R HA 0.390 4.730 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 -0.113 55.988 56.100 0.001 0.000 1.083 125 R CB 0.339 30.640 30.300 0.001 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