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 2j0t_1_E DATA FIRST_RESID 1 DATA SEQUENCE cTcVPPHPQT AFcNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ DATA SEQUENCE ALGDAADIRF VYTPAMESVc GYFHRSHNRS EEFLIAGKLQ DGLLHITTcS DATA SEQUENCE FVAPWNSLSL AQRRGFTKTY TVGc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.119 174.090 0.048 0.000 1.270 1 c CA 0.000 56.359 56.329 0.050 0.000 1.963 1 c CB 0.000 42.551 42.510 0.069 0.000 2.134 2 T N 4.679 119.262 114.554 0.049 0.000 2.841 2 T HA 0.671 5.020 4.350 -0.001 0.000 0.285 2 T C -0.503 174.232 174.700 0.057 0.000 0.991 2 T CA -0.351 61.778 62.100 0.048 0.000 0.966 2 T CB 0.859 69.750 68.868 0.039 0.000 0.962 2 T HN 0.858 nan 8.240 nan 0.000 0.438 3 c N 2.035 120.673 118.600 0.064 0.000 2.561 3 c HA 0.716 5.285 4.570 -0.001 0.000 0.319 3 c C 0.706 174.840 174.090 0.072 0.000 1.198 3 c CA -1.090 55.284 56.329 0.074 0.000 1.665 3 c CB 1.278 43.843 42.510 0.091 0.000 2.258 3 c HN 0.808 nan 8.230 nan 0.000 0.493 4 V N 5.038 124.998 119.914 0.077 0.000 2.572 4 V HA 0.248 4.368 4.120 -0.001 0.000 0.291 4 V C -1.810 174.343 176.094 0.098 0.000 1.039 4 V CA -0.906 61.443 62.300 0.082 0.000 1.055 4 V CB 0.876 32.747 31.823 0.080 0.000 0.969 4 V HN 0.877 nan 8.190 nan 0.000 0.482 5 P HA 0.150 nan 4.420 nan 0.000 0.256 5 P C -2.645 174.729 177.300 0.123 0.000 1.189 5 P CA -0.766 62.387 63.100 0.089 0.000 0.808 5 P CB -0.302 31.433 31.700 0.058 0.000 0.793 6 P HA 0.172 nan 4.420 nan 0.000 0.287 6 P C 0.036 177.470 177.300 0.223 0.000 1.307 6 P CA 0.023 63.253 63.100 0.217 0.000 0.777 6 P CB 0.476 32.343 31.700 0.278 0.000 0.883 7 H N 4.433 123.545 119.070 0.071 0.000 2.707 7 H HA 0.045 4.601 4.556 -0.001 0.000 0.359 7 H C -1.307 173.844 175.328 -0.294 0.000 1.113 7 H CA -0.929 55.093 56.048 -0.044 0.000 1.422 7 H CB 0.550 30.260 29.762 -0.087 0.000 1.443 7 H HN 0.281 nan 8.280 nan 0.000 0.591 8 P HA -0.177 nan 4.420 nan 0.000 0.218 8 P C 1.556 178.291 177.300 -0.943 0.000 1.148 8 P CA 1.223 63.775 63.100 -0.913 0.000 0.822 8 P CB 0.357 31.626 31.700 -0.718 0.000 0.784 9 Q N -0.370 118.849 119.800 -0.969 0.000 1.993 9 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 9 Q C 2.316 178.064 176.000 -0.421 0.000 0.984 9 Q CA 2.661 57.846 55.803 -1.031 0.000 0.837 9 Q CB -1.571 26.792 28.738 -0.625 0.000 0.902 9 Q HN 0.128 nan 8.270 nan 0.000 0.423 10 T N -1.052 113.370 114.554 -0.219 0.000 2.915 10 T HA 0.007 4.356 4.350 -0.001 0.000 0.269 10 T C 1.587 176.280 174.700 -0.011 0.000 1.071 10 T CA 1.399 63.455 62.100 -0.074 0.000 1.132 10 T CB -0.437 68.414 68.868 -0.028 0.000 0.878 10 T HN 0.417 nan 8.240 nan 0.000 0.479 11 A N 0.040 122.848 122.820 -0.021 0.000 1.968 11 A HA 0.127 4.447 4.320 -0.001 0.000 0.217 11 A C 1.978 179.631 177.584 0.116 0.000 1.169 11 A CA 1.124 53.202 52.037 0.067 0.000 0.638 11 A CB -1.009 18.052 19.000 0.101 0.000 0.812 11 A HN 0.629 nan 8.150 nan 0.000 0.446 12 F N 0.359 120.278 119.950 -0.051 0.000 2.134 12 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 12 F C 2.317 178.149 175.800 0.052 0.000 1.097 12 F CA 1.951 59.985 58.000 0.056 0.000 1.264 12 F CB -0.292 38.702 39.000 -0.010 0.000 1.001 12 F HN 0.297 nan 8.300 nan 0.000 0.479 13 c N 0.506 119.215 118.600 0.181 0.000 2.464 13 c HA -0.059 4.511 4.570 -0.001 0.000 0.278 13 c C 2.348 176.455 174.090 0.027 0.000 1.375 13 c CA 0.799 57.193 56.329 0.107 0.000 1.761 13 c CB -1.324 41.250 42.510 0.106 0.000 1.944 13 c HN 0.514 nan 8.230 nan 0.000 0.509 14 N N 0.879 119.596 118.700 0.028 0.000 2.368 14 N HA 0.022 4.762 4.740 -0.001 0.000 0.176 14 N C 0.600 176.118 175.510 0.013 0.000 1.021 14 N CA 0.462 53.527 53.050 0.025 0.000 0.888 14 N CB -0.191 38.321 38.487 0.042 0.000 0.995 14 N HN 0.340 nan 8.380 nan 0.000 0.437 15 S N 1.417 117.118 115.700 0.003 0.000 2.564 15 S HA 0.077 4.546 4.470 -0.001 0.000 0.278 15 S C 0.599 175.172 174.600 -0.045 0.000 1.333 15 S CA -0.437 57.763 58.200 -0.001 0.000 1.048 15 S CB 1.193 64.404 63.200 0.019 0.000 0.900 15 S HN 0.144 nan 8.310 nan 0.000 0.505 16 D N 0.859 121.248 120.400 -0.017 0.000 2.162 16 D HA 0.100 4.740 4.640 -0.001 0.000 0.203 16 D C -0.176 176.100 176.300 -0.040 0.000 0.967 16 D CA 1.020 55.005 54.000 -0.026 0.000 0.840 16 D CB -0.003 40.797 40.800 -0.001 0.000 0.972 16 D HN 0.206 nan 8.370 nan 0.000 0.482 17 L N 0.458 121.667 121.223 -0.024 0.000 2.406 17 L HA 0.298 4.637 4.340 -0.001 0.000 0.272 17 L C -0.757 176.111 176.870 -0.004 0.000 0.980 17 L CA -0.930 53.898 54.840 -0.020 0.000 0.831 17 L CB 2.449 44.506 42.059 -0.002 0.000 1.253 17 L HN -0.222 nan 8.230 nan 0.000 0.406 18 V N 2.752 122.667 119.914 0.001 0.000 2.384 18 V HA 0.845 4.965 4.120 -0.001 0.000 0.287 18 V C -0.258 175.920 176.094 0.140 0.000 1.020 18 V CA -0.504 61.844 62.300 0.081 0.000 0.850 18 V CB 1.209 33.119 31.823 0.145 0.000 0.987 18 V HN 0.663 nan 8.190 nan 0.000 0.436 19 I N 1.577 122.204 120.570 0.094 0.000 3.074 19 I HA 0.747 4.917 4.170 -0.001 0.000 0.310 19 I C -0.510 175.630 176.117 0.039 0.000 1.153 19 I CA -1.376 59.958 61.300 0.056 0.000 0.993 19 I CB 2.593 40.573 38.000 -0.033 0.000 1.237 19 I HN 0.486 nan 8.210 nan 0.000 0.443 20 R N 2.425 122.904 120.500 -0.034 0.000 2.295 20 R HA 0.858 5.197 4.340 -0.001 0.000 0.324 20 R C -1.003 175.223 176.300 -0.124 0.000 0.968 20 R CA -0.617 55.428 56.100 -0.091 0.000 0.837 20 R CB 1.880 32.041 30.300 -0.232 0.000 1.133 20 R HN 0.902 nan 8.270 nan 0.000 0.450 21 A N 2.996 125.754 122.820 -0.103 0.000 2.594 21 A HA 0.423 4.742 4.320 -0.001 0.000 0.295 21 A C -1.418 176.079 177.584 -0.146 0.000 1.071 21 A CA -1.070 50.861 52.037 -0.176 0.000 0.685 21 A CB 1.521 20.349 19.000 -0.288 0.000 1.285 21 A HN 0.681 nan 8.150 nan 0.000 0.405 22 K N 0.997 121.310 120.400 -0.146 0.000 2.138 22 K HA 0.676 4.996 4.320 -0.001 0.000 0.263 22 K C -1.545 174.937 176.600 -0.196 0.000 0.965 22 K CA -0.363 55.907 56.287 -0.029 0.000 0.868 22 K CB 1.328 33.860 32.500 0.053 0.000 1.083 22 K HN 0.360 nan 8.250 nan 0.000 0.443 23 F N 1.730 121.615 119.950 -0.108 0.000 2.438 23 F HA 0.093 4.619 4.527 -0.000 0.000 0.356 23 F C 0.856 176.601 175.800 -0.092 0.000 1.099 23 F CA -0.377 57.494 58.000 -0.214 0.000 1.185 23 F CB 1.327 40.005 39.000 -0.536 0.000 1.115 23 F HN 0.278 nan 8.300 nan 0.000 0.526 24 V N 2.027 121.982 119.914 0.068 0.000 3.176 24 V HA 0.261 4.380 4.120 -0.001 0.000 0.332 24 V C 1.134 177.285 176.094 0.095 0.000 1.414 24 V CA 0.087 62.416 62.300 0.048 0.000 1.133 24 V CB -0.029 31.774 31.823 -0.033 0.000 1.088 24 V HN 1.117 nan 8.190 nan 0.000 0.473 25 G N 0.933 109.864 108.800 0.219 0.000 2.225 25 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.267 25 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.267 25 G C 0.232 175.251 174.900 0.198 0.000 1.024 25 G CA 0.974 46.256 45.100 0.304 0.000 0.784 25 G HN 0.607 nan 8.290 nan 0.000 0.507 26 T N 0.459 115.095 114.554 0.135 0.000 2.930 26 T HA 0.776 5.125 4.350 -0.001 0.000 0.290 26 T C -2.766 171.946 174.700 0.020 0.000 1.052 26 T CA -1.154 61.005 62.100 0.097 0.000 1.017 26 T CB 2.488 71.393 68.868 0.061 0.000 1.137 26 T HN 0.119 nan 8.240 nan 0.000 0.511 27 P HA 0.500 nan 4.420 nan 0.000 0.309 27 P C -1.522 175.661 177.300 -0.194 0.000 1.452 27 P CA -0.612 62.326 63.100 -0.270 0.000 1.053 27 P CB 1.567 33.062 31.700 -0.341 0.000 1.167 28 E N 1.542 121.608 120.200 -0.223 0.000 2.042 28 E HA 0.190 4.539 4.350 -0.001 0.000 0.260 28 E C 0.895 177.413 176.600 -0.136 0.000 0.975 28 E CA -0.427 55.890 56.400 -0.139 0.000 0.799 28 E CB 0.697 30.318 29.700 -0.132 0.000 1.131 28 E HN 0.090 nan 8.360 nan 0.000 0.423 29 V N 3.072 122.927 119.914 -0.098 0.000 2.239 29 V HA -0.132 3.988 4.120 -0.001 0.000 0.236 29 V C 0.640 176.714 176.094 -0.033 0.000 1.040 29 V CA 0.997 63.252 62.300 -0.075 0.000 0.996 29 V CB -0.709 31.089 31.823 -0.042 0.000 0.640 29 V HN 0.945 nan 8.190 nan 0.000 0.456 30 N N 0.801 119.491 118.700 -0.017 0.000 2.372 30 N HA -0.183 4.556 4.740 -0.001 0.000 0.282 30 N C 0.277 175.794 175.510 0.013 0.000 1.425 30 N CA 0.706 53.756 53.050 0.001 0.000 0.663 30 N CB -0.500 37.991 38.487 0.008 0.000 0.903 30 N HN 0.737 nan 8.380 nan 0.000 0.495 31 Q N 1.123 120.930 119.800 0.011 0.000 2.294 31 Q HA 0.178 4.517 4.340 -0.001 0.000 0.256 31 Q C 0.029 176.039 176.000 0.017 0.000 0.907 31 Q CA 0.395 56.207 55.803 0.014 0.000 0.954 31 Q CB 0.278 29.024 28.738 0.013 0.000 1.102 31 Q HN 0.598 nan 8.270 nan 0.000 0.429 32 T N -1.216 113.353 114.554 0.024 0.000 3.098 32 T HA -0.042 4.307 4.350 -0.001 0.000 0.246 32 T C 1.618 176.344 174.700 0.043 0.000 0.983 32 T CA 0.814 62.930 62.100 0.028 0.000 1.094 32 T CB 0.189 69.071 68.868 0.023 0.000 1.035 32 T HN 0.342 nan 8.240 nan 0.000 0.456 33 T N 0.917 115.512 114.554 0.067 0.000 3.081 33 T HA 0.168 4.518 4.350 -0.001 0.000 0.255 33 T C 0.708 175.492 174.700 0.140 0.000 1.113 33 T CA 0.255 62.428 62.100 0.121 0.000 1.082 33 T CB -0.424 68.537 68.868 0.154 0.000 0.939 33 T HN 0.197 nan 8.240 nan 0.000 0.506 34 L N -0.579 120.677 121.223 0.056 0.000 4.696 34 L HA -0.161 4.179 4.340 -0.001 0.000 0.425 34 L C -0.753 176.017 176.870 -0.166 0.000 1.115 34 L CA 0.952 55.761 54.840 -0.051 0.000 0.996 34 L CB -2.331 39.669 42.059 -0.098 0.000 2.077 34 L HN 0.407 nan 8.230 nan 0.000 0.792 35 Y N -0.207 120.120 120.300 0.045 0.000 2.364 35 Y HA 0.595 5.144 4.550 -0.000 0.000 0.340 35 Y C 0.780 176.692 175.900 0.020 0.000 0.975 35 Y CA -0.593 57.548 58.100 0.067 0.000 1.089 35 Y CB 1.494 40.031 38.460 0.129 0.000 1.192 35 Y HN 0.242 nan 8.280 nan 0.000 0.454 36 Q N 3.406 123.279 119.800 0.121 0.000 2.306 36 Q HA 0.817 5.157 4.340 -0.001 0.000 0.269 36 Q C -1.254 174.679 176.000 -0.111 0.000 1.053 36 Q CA -1.412 54.355 55.803 -0.060 0.000 0.879 36 Q CB 2.721 31.326 28.738 -0.223 0.000 1.344 36 Q HN 0.761 nan 8.270 nan 0.000 0.464 37 R N -0.136 120.185 120.500 -0.299 0.000 2.651 37 R HA 0.501 4.841 4.340 -0.001 0.000 0.278 37 R C -1.766 174.323 176.300 -0.351 0.000 1.010 37 R CA -0.841 55.029 56.100 -0.385 0.000 0.896 37 R CB 1.139 31.012 30.300 -0.712 0.000 1.211 37 R HN 0.650 nan 8.270 nan 0.000 0.456 38 Y N 0.616 120.898 120.300 -0.031 0.000 2.341 38 Y HA 0.267 4.817 4.550 -0.001 0.000 0.337 38 Y C 0.257 176.168 175.900 0.018 0.000 1.014 38 Y CA -0.734 57.405 58.100 0.064 0.000 1.111 38 Y CB 1.971 40.558 38.460 0.213 0.000 1.194 38 Y HN 0.617 nan 8.280 nan 0.000 0.462 39 E N 4.959 125.227 120.200 0.113 0.000 2.316 39 E HA 0.378 4.728 4.350 -0.001 0.000 0.275 39 E C -1.002 175.424 176.600 -0.291 0.000 1.029 39 E CA -0.330 55.889 56.400 -0.301 0.000 0.871 39 E CB 0.550 30.066 29.700 -0.308 0.000 1.022 39 E HN 0.655 nan 8.360 nan 0.000 0.418 40 I N -0.041 120.272 120.570 -0.428 0.000 2.646 40 I HA 0.570 4.740 4.170 -0.001 0.000 0.299 40 I C -0.494 175.426 176.117 -0.328 0.000 1.036 40 I CA -1.084 59.974 61.300 -0.404 0.000 1.074 40 I CB 1.847 39.558 38.000 -0.482 0.000 1.258 40 I HN 0.288 nan 8.210 nan 0.000 0.430 41 K N 6.418 126.659 120.400 -0.264 0.000 2.300 41 K HA 0.429 4.748 4.320 -0.001 0.000 0.264 41 K C -0.292 176.197 176.600 -0.185 0.000 1.083 41 K CA -0.604 55.566 56.287 -0.196 0.000 0.958 41 K CB 0.880 nan 32.500 nan 0.000 1.318 41 K HN 0.744 nan 8.250 nan 0.000 0.448 42 M N 3.485 122.976 119.600 -0.181 0.000 2.246 42 M HA 0.056 4.536 4.480 -0.001 0.000 0.350 42 M C 0.798 177.011 176.300 -0.144 0.000 1.406 42 M CA 1.041 56.244 55.300 -0.162 0.000 1.089 42 M CB 0.547 33.061 32.600 -0.143 0.000 1.782 42 M HN 0.832 nan 8.290 nan 0.000 0.457 43 T N 0.764 115.226 114.554 -0.154 0.000 3.075 43 T HA 0.329 4.678 4.350 -0.001 0.000 0.251 43 T C 0.689 175.270 174.700 -0.199 0.000 0.979 43 T CA 0.297 62.302 62.100 -0.158 0.000 1.033 43 T CB 0.106 68.883 68.868 -0.153 0.000 1.104 43 T HN 0.643 nan 8.240 nan 0.000 0.473 44 K N 1.885 122.142 120.400 -0.239 0.000 2.328 44 K HA 0.882 5.202 4.320 -0.001 0.000 0.246 44 K C -0.570 175.819 176.600 -0.352 0.000 0.955 44 K CA -1.111 54.959 56.287 -0.361 0.000 0.817 44 K CB 1.222 nan 32.500 nan 0.000 1.208 44 K HN 0.618 nan 8.250 nan 0.000 0.432 45 M N 0.649 119.961 119.600 -0.480 0.000 2.263 45 M HA 0.587 5.067 4.480 -0.001 0.000 0.295 45 M C -1.203 174.881 176.300 -0.361 0.000 1.028 45 M CA -0.618 54.502 55.300 -0.300 0.000 0.921 45 M CB 1.660 34.158 32.600 -0.170 0.000 1.601 45 M HN 0.694 nan 8.290 nan 0.000 0.440 46 Y N 0.714 121.051 120.300 0.062 0.000 2.435 46 Y HA 0.432 4.982 4.550 -0.000 0.000 0.270 46 Y C 0.404 176.414 175.900 0.183 0.000 1.093 46 Y CA -0.168 58.040 58.100 0.180 0.000 1.226 46 Y CB 1.204 39.853 38.460 0.315 0.000 1.289 46 Y HN 0.718 nan 8.280 nan 0.000 0.529 47 K N -0.696 119.808 120.400 0.174 0.000 2.615 47 K HA 0.560 4.880 4.320 -0.001 0.000 0.291 47 K C -0.403 176.189 176.600 -0.012 0.000 1.017 47 K CA 0.133 56.438 56.287 0.029 0.000 0.882 47 K CB 1.828 34.204 32.500 -0.206 0.000 1.522 47 K HN 0.181 nan 8.250 nan 0.000 0.412 48 G N -0.476 108.307 108.800 -0.027 0.000 2.130 48 G HA2 0.265 4.225 3.960 -0.001 0.000 0.151 48 G HA3 0.265 4.225 3.960 -0.001 0.000 0.151 48 G C 0.366 175.265 174.900 -0.001 0.000 1.173 48 G CA 0.449 45.541 45.100 -0.012 0.000 1.278 48 G HN 1.749 nan 8.290 nan 0.000 0.479 49 F N -1.447 118.506 119.950 0.004 0.000 2.511 49 F HA 0.374 4.901 4.527 -0.001 0.000 0.771 49 F C 2.593 178.388 175.800 -0.008 0.000 0.485 49 F CA 3.304 61.303 58.000 -0.001 0.000 0.789 49 F CB -2.145 nan 39.000 nan 0.000 1.626 49 F HN 3.153 nan 8.300 nan 0.000 0.283 50 Q N -0.535 119.259 119.800 -0.010 0.000 2.097 50 Q HA 0.119 4.459 4.340 -0.001 0.000 0.148 50 Q C 1.661 177.658 176.000 -0.005 0.000 1.026 50 Q CA 2.985 58.783 55.803 -0.008 0.000 1.406 50 Q CB -2.942 nan 28.738 nan 0.000 1.450 50 Q HN 3.121 nan 8.270 nan 0.000 0.882 51 A N -0.064 122.754 122.820 -0.003 0.000 2.116 51 A HA 0.552 4.871 4.320 -0.001 0.000 0.327 51 A C 1.640 179.222 177.584 -0.002 0.000 0.883 51 A CA 2.922 54.959 52.037 0.000 0.000 1.423 51 A CB -2.186 nan 19.000 nan 0.000 0.662 51 A HN 2.945 nan 8.150 nan 0.000 0.285 52 L N 0.637 121.858 121.223 -0.002 0.000 8.704 52 L HA 0.483 4.822 4.340 -0.001 0.000 0.053 52 L C 2.165 179.033 176.870 -0.004 0.000 1.248 52 L CA 0.701 55.539 54.840 -0.003 0.000 1.003 52 L CB -1.713 nan 42.059 nan 0.000 3.196 52 L HN 2.789 nan 8.230 nan 0.000 1.336 53 G N -1.103 107.695 108.800 -0.004 0.000 2.321 53 G HA2 0.317 4.277 3.960 -0.001 0.000 0.287 53 G HA3 0.317 4.277 3.960 -0.001 0.000 0.287 53 G C 0.957 175.855 174.900 -0.004 0.000 1.018 53 G CA 2.633 47.730 45.100 -0.004 0.000 0.855 53 G HN 3.452 nan 8.290 nan 0.000 0.507 54 D N -1.591 118.806 120.400 -0.005 0.000 3.617 54 D HA 0.129 4.769 4.640 -0.001 0.000 0.204 54 D C 1.750 178.047 176.300 -0.005 0.000 1.692 54 D CA 4.071 58.068 54.000 -0.005 0.000 2.132 54 D CB -1.399 nan 40.800 nan 0.000 1.315 54 D HN 2.704 nan 8.370 nan 0.000 0.468 55 A N -3.552 119.266 122.820 -0.003 0.000 5.092 55 A HA 0.543 4.863 4.320 -0.001 0.000 0.113 55 A C 1.888 179.473 177.584 0.001 0.000 1.264 55 A CA 1.189 53.224 52.037 -0.003 0.000 1.189 55 A CB -1.965 nan 19.000 nan 0.000 0.669 55 A HN 2.526 nan 8.150 nan 0.000 0.585 56 A N 0.026 122.850 122.820 0.006 0.000 3.102 56 A HA 0.202 4.521 4.320 -0.001 0.000 0.189 56 A C 1.768 179.361 177.584 0.016 0.000 0.842 56 A CA 2.996 55.040 52.037 0.011 0.000 1.137 56 A CB -0.819 nan 19.000 nan 0.000 0.746 56 A HN 2.077 nan 8.150 nan 0.000 0.537 57 D N -2.027 118.393 120.400 0.033 0.000 2.449 57 D HA 0.424 5.064 4.640 -0.001 0.000 0.255 57 D C 0.799 177.117 176.300 0.030 0.000 1.121 57 D CA 0.413 54.434 54.000 0.036 0.000 0.830 57 D CB -0.737 40.100 40.800 0.062 0.000 1.280 57 D HN 1.512 nan 8.370 nan 0.000 0.522 58 I N -3.914 116.679 120.570 0.038 0.000 5.115 58 I HA -0.270 3.899 4.170 -0.001 0.000 0.126 58 I C 1.304 177.394 176.117 -0.044 0.000 1.316 58 I CA 1.124 62.427 61.300 0.005 0.000 2.641 58 I CB -2.556 35.427 38.000 -0.028 0.000 2.272 58 I HN 0.336 nan 8.210 nan 0.000 0.321 59 R N 1.704 122.196 120.500 -0.013 0.000 2.279 59 R HA 0.584 4.924 4.340 -0.001 0.000 0.195 59 R C 0.295 176.308 176.300 -0.479 0.000 0.905 59 R CA 1.178 57.158 56.100 -0.199 0.000 1.044 59 R CB 0.082 nan 30.300 nan 0.000 1.056 59 R HN 0.555 nan 8.270 nan 0.000 0.535 60 F N -2.350 117.550 119.950 -0.083 0.000 2.620 60 F HA 0.678 5.205 4.527 -0.001 0.000 0.320 60 F C -0.413 175.275 175.800 -0.187 0.000 1.069 60 F CA -1.487 56.395 58.000 -0.197 0.000 0.953 60 F CB 2.571 41.355 39.000 -0.360 0.000 1.322 60 F HN -0.132 nan 8.300 nan 0.000 0.479 61 V N 2.733 122.618 119.914 -0.048 0.000 2.487 61 V HA 0.526 4.646 4.120 -0.001 0.000 0.298 61 V C -1.610 174.421 176.094 -0.105 0.000 1.028 61 V CA -0.586 61.699 62.300 -0.024 0.000 0.860 61 V CB 1.227 33.034 31.823 -0.027 0.000 0.991 61 V HN 0.599 nan 8.190 nan 0.000 0.427 62 Y N 3.809 124.041 120.300 -0.113 0.000 2.387 62 Y HA 0.778 5.327 4.550 -0.001 0.000 0.330 62 Y C 0.583 176.459 175.900 -0.040 0.000 1.133 62 Y CA -0.285 57.691 58.100 -0.207 0.000 1.152 62 Y CB 2.237 40.297 38.460 -0.667 0.000 1.215 62 Y HN 0.637 nan 8.280 nan 0.000 0.466 63 T N 3.299 118.050 114.554 0.328 0.000 2.957 63 T HA 0.386 4.735 4.350 -0.001 0.000 0.336 63 T C -3.076 171.837 174.700 0.354 0.000 1.462 63 T CA -1.838 60.498 62.100 0.394 0.000 1.073 63 T CB 1.376 70.436 68.868 0.319 0.000 1.319 63 T HN 0.175 nan 8.240 nan 0.000 0.485 64 P HA 0.229 nan 4.420 nan 0.000 0.267 64 P C -0.054 177.175 177.300 -0.118 0.000 1.201 64 P CA 0.096 63.058 63.100 -0.231 0.000 0.775 64 P CB 0.405 31.980 31.700 -0.208 0.000 0.854 65 A N 2.781 125.512 122.820 -0.149 0.000 2.021 65 A HA 0.064 4.384 4.320 -0.001 0.000 0.216 65 A C 0.836 178.453 177.584 0.056 0.000 1.163 65 A CA 1.098 53.082 52.037 -0.088 0.000 0.676 65 A CB -0.422 18.549 19.000 -0.049 0.000 0.818 65 A HN 0.431 nan 8.150 nan 0.000 0.453 66 M N -0.007 119.635 119.600 0.069 0.000 2.209 66 M HA 0.221 4.701 4.480 -0.001 0.000 0.355 66 M C 0.762 177.205 176.300 0.237 0.000 1.171 66 M CA -0.132 55.265 55.300 0.162 0.000 1.069 66 M CB 1.046 33.681 32.600 0.059 0.000 1.622 66 M HN 0.473 nan 8.290 nan 0.000 0.459 67 E N 1.479 121.870 120.200 0.318 0.000 2.150 67 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 67 E C 1.513 178.182 176.600 0.115 0.000 0.985 67 E CA 1.638 58.185 56.400 0.245 0.000 0.814 67 E CB 0.472 30.167 29.700 -0.008 0.000 0.752 67 E HN 0.811 nan 8.360 nan 0.000 0.466 68 S N -0.442 115.298 115.700 0.067 0.000 2.453 68 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 68 S C 1.647 176.274 174.600 0.044 0.000 1.005 68 S CA 0.607 58.831 58.200 0.040 0.000 0.949 68 S CB 0.535 63.747 63.200 0.020 0.000 0.774 68 S HN 0.133 nan 8.310 nan 0.000 0.510 69 V N 0.674 120.616 119.914 0.047 0.000 3.249 69 V HA 0.276 4.395 4.120 -0.001 0.000 0.338 69 V C -0.022 176.101 176.094 0.049 0.000 1.363 69 V CA -0.176 62.142 62.300 0.030 0.000 1.205 69 V CB -1.254 30.564 31.823 -0.007 0.000 1.164 69 V HN 0.776 nan 8.190 nan 0.000 0.458 70 c N -0.052 118.600 118.600 0.087 0.000 4.603 70 c HA -0.127 4.443 4.570 -0.001 0.000 0.286 70 c C 1.315 175.498 174.090 0.155 0.000 1.236 70 c CA -0.375 56.026 56.329 0.120 0.000 2.097 70 c CB -2.648 39.928 42.510 0.110 0.000 1.271 70 c HN 0.781 nan 8.230 nan 0.000 0.745 71 G N -0.374 108.524 108.800 0.163 0.000 2.361 71 G HA2 0.381 4.341 3.960 -0.001 0.000 0.260 71 G HA3 0.381 4.341 3.960 -0.001 0.000 0.260 71 G C -0.492 174.538 174.900 0.216 0.000 1.261 71 G CA 0.042 45.230 45.100 0.147 0.000 0.897 71 G HN 0.712 nan 8.290 nan 0.000 0.499 72 Y N 3.286 123.628 120.300 0.071 0.000 2.531 72 Y HA 0.431 4.981 4.550 -0.001 0.000 0.347 72 Y C -0.740 175.171 175.900 0.017 0.000 1.024 72 Y CA -0.907 57.245 58.100 0.086 0.000 1.306 72 Y CB 0.127 38.632 38.460 0.075 0.000 1.149 72 Y HN 0.323 nan 8.280 nan 0.000 0.527 73 F N 6.089 125.794 119.950 -0.408 0.000 2.361 73 F HA 0.193 4.720 4.527 -0.000 0.000 0.364 73 F C -0.072 175.328 175.800 -0.666 0.000 1.120 73 F CA -0.692 57.113 58.000 -0.326 0.000 1.102 73 F CB 0.358 39.262 39.000 -0.160 0.000 1.183 73 F HN 0.548 nan 8.300 nan 0.000 0.476 74 H N 4.500 123.199 119.070 -0.618 0.000 2.878 74 H HA 0.183 4.738 4.556 -0.000 0.000 0.290 74 H C 1.248 176.375 175.328 -0.336 0.000 1.065 74 H CA -0.117 55.472 56.048 -0.765 0.000 1.477 74 H CB 0.683 29.850 29.762 -0.992 0.000 1.484 74 H HN 0.625 nan 8.280 nan 0.000 0.504 75 R N 2.321 122.452 120.500 -0.615 0.000 2.265 75 R HA 0.176 4.516 4.340 -0.001 0.000 0.194 75 R C 0.450 176.519 176.300 -0.386 0.000 0.931 75 R CA 0.404 56.290 56.100 -0.356 0.000 1.032 75 R CB -0.084 30.087 30.300 -0.215 0.000 0.980 75 R HN 0.500 nan 8.270 nan 0.000 0.497 76 S N 2.659 117.891 115.700 -0.780 0.000 2.465 76 S HA 0.043 4.512 4.470 -0.001 0.000 0.280 76 S C -0.468 174.029 174.600 -0.172 0.000 1.232 76 S CA -0.313 57.661 58.200 -0.377 0.000 1.066 76 S CB -0.081 nan 63.200 nan 0.000 0.929 76 S HN 0.382 nan 8.310 nan 0.000 0.494 77 H N 2.302 121.340 119.070 -0.053 0.000 2.473 77 H HA 0.560 5.116 4.556 -0.000 0.000 0.327 77 H C 0.398 175.777 175.328 0.084 0.000 1.105 77 H CA 1.112 57.170 56.048 0.017 0.000 1.280 77 H CB 0.665 30.428 29.762 0.003 0.000 1.450 77 H HN 1.204 nan 8.280 nan 0.000 0.492 78 N N 1.073 119.608 118.700 -0.276 0.000 3.786 78 N HA -0.129 4.611 4.740 -0.001 0.000 0.262 78 N C 0.589 176.133 175.510 0.057 0.000 2.006 78 N CA 0.563 53.568 53.050 -0.075 0.000 2.353 78 N CB -1.925 nan 38.487 nan 0.000 0.571 78 N HN 0.935 nan 8.380 nan 0.000 0.516 79 R N -0.379 120.144 120.500 0.038 0.000 2.369 79 R HA 0.639 4.978 4.340 -0.001 0.000 0.200 79 R C 2.165 178.533 176.300 0.113 0.000 1.046 79 R CA 2.259 58.420 56.100 0.102 0.000 1.057 79 R CB -1.239 nan 30.300 nan 0.000 0.888 79 R HN 2.480 nan 8.270 nan 0.000 0.474 80 S N 0.553 116.316 115.700 0.104 0.000 2.699 80 S HA 0.372 4.842 4.470 -0.001 0.000 0.251 80 S C 0.191 174.865 174.600 0.124 0.000 1.179 80 S CA -0.180 58.076 58.200 0.093 0.000 1.200 80 S CB -0.133 nan 63.200 nan 0.000 0.848 80 S HN 0.692 nan 8.310 nan 0.000 0.472 81 E N 0.807 121.123 120.200 0.193 0.000 2.291 81 E HA 0.273 4.623 4.350 -0.001 0.000 0.276 81 E C -1.379 175.399 176.600 0.297 0.000 0.896 81 E CA -0.408 56.120 56.400 0.213 0.000 0.774 81 E CB 1.137 30.994 29.700 0.263 0.000 1.227 81 E HN 0.450 nan 8.360 nan 0.000 0.413 82 E N 2.866 123.160 120.200 0.157 0.000 2.283 82 E HA 0.320 4.670 4.350 -0.001 0.000 0.278 82 E C -1.026 175.656 176.600 0.137 0.000 1.027 82 E CA -0.191 56.312 56.400 0.171 0.000 0.843 82 E CB 0.997 30.735 29.700 0.063 0.000 1.062 82 E HN 0.225 nan 8.360 nan 0.000 0.401 83 F N 1.673 121.710 119.950 0.145 0.000 2.546 83 F HA 0.247 4.774 4.527 -0.001 0.000 0.320 83 F C -0.273 175.602 175.800 0.127 0.000 1.076 83 F CA -0.995 57.127 58.000 0.202 0.000 0.928 83 F CB 1.249 40.455 39.000 0.344 0.000 1.189 83 F HN 0.220 nan 8.300 nan 0.000 0.465 84 L N 5.046 126.461 121.223 0.320 0.000 2.283 84 L HA 0.464 4.803 4.340 -0.001 0.000 0.287 84 L C -0.948 176.026 176.870 0.174 0.000 1.073 84 L CA -0.268 54.691 54.840 0.197 0.000 0.822 84 L CB 0.119 42.276 42.059 0.164 0.000 1.186 84 L HN 0.474 nan 8.230 nan 0.000 0.436 85 I N 5.286 125.913 120.570 0.094 0.000 2.328 85 I HA 0.369 4.539 4.170 -0.001 0.000 0.287 85 I C 0.335 176.500 176.117 0.080 0.000 1.012 85 I CA 0.070 61.406 61.300 0.060 0.000 1.195 85 I CB 1.626 39.602 38.000 -0.040 0.000 1.350 85 I HN 0.675 nan 8.210 nan 0.000 0.464 86 A N 5.171 128.077 122.820 0.142 0.000 2.256 86 A HA 0.883 5.203 4.320 -0.001 0.000 0.317 86 A C 0.127 177.780 177.584 0.116 0.000 1.318 86 A CA -0.274 51.857 52.037 0.156 0.000 0.894 86 A CB 0.345 19.512 19.000 0.277 0.000 1.165 86 A HN 0.776 nan 8.150 nan 0.000 0.525 87 G N 1.542 110.388 108.800 0.076 0.000 2.725 87 G HA2 0.596 4.556 3.960 -0.001 0.000 0.288 87 G HA3 0.596 4.556 3.960 -0.001 0.000 0.288 87 G C -1.133 173.810 174.900 0.071 0.000 1.399 87 G CA -0.764 44.384 45.100 0.079 0.000 0.859 87 G HN 0.499 nan 8.290 nan 0.000 0.479 88 K N -0.215 120.241 120.400 0.094 0.000 2.098 88 K HA 0.425 4.744 4.320 -0.001 0.000 0.258 88 K C -1.071 175.584 176.600 0.092 0.000 0.973 88 K CA -0.820 55.513 56.287 0.077 0.000 0.898 88 K CB 2.557 35.100 32.500 0.072 0.000 1.057 88 K HN 0.256 nan 8.250 nan 0.000 0.447 89 L N 2.975 124.232 121.223 0.056 0.000 2.314 89 L HA 0.158 4.498 4.340 -0.001 0.000 0.275 89 L C -0.580 176.307 176.870 0.029 0.000 1.068 89 L CA 0.162 55.035 54.840 0.055 0.000 0.894 89 L CB 0.362 42.438 42.059 0.028 0.000 1.275 89 L HN 0.403 nan 8.230 nan 0.000 0.432 90 Q N 3.220 123.044 119.800 0.040 0.000 2.303 90 Q HA 0.524 4.863 4.340 -0.001 0.000 0.257 90 Q C 0.961 176.918 176.000 -0.070 0.000 0.941 90 Q CA 0.569 56.328 55.803 -0.073 0.000 0.931 90 Q CB 1.322 29.891 28.738 -0.282 0.000 1.215 90 Q HN 0.820 nan 8.270 nan 0.000 0.437 91 D N 2.162 122.515 120.400 -0.078 0.000 4.365 91 D HA -0.231 4.409 4.640 -0.001 0.000 0.198 91 D C 0.777 177.046 176.300 -0.053 0.000 0.997 91 D CA 1.226 55.180 54.000 -0.076 0.000 2.182 91 D CB -1.672 nan 40.800 nan 0.000 1.147 91 D HN 0.858 nan 8.370 nan 0.000 0.409 92 G N -0.713 108.055 108.800 -0.053 0.000 4.541 92 G HA2 0.549 4.509 3.960 -0.001 0.000 0.246 92 G HA3 0.549 4.509 3.960 -0.001 0.000 0.246 92 G C -0.015 174.867 174.900 -0.029 0.000 1.034 92 G CA 0.581 45.659 45.100 -0.037 0.000 0.818 92 G HN 1.174 nan 8.290 nan 0.000 0.359 93 L N 0.496 121.704 121.223 -0.026 0.000 2.341 93 L HA 0.655 4.994 4.340 -0.001 0.000 0.267 93 L C -0.639 176.289 176.870 0.097 0.000 1.009 93 L CA -1.363 53.461 54.840 -0.028 0.000 0.819 93 L CB 2.330 44.170 42.059 -0.365 0.000 1.323 93 L HN -0.035 nan 8.230 nan 0.000 0.425 94 L N 1.507 122.802 121.223 0.120 0.000 2.315 94 L HA 0.334 4.674 4.340 -0.001 0.000 0.283 94 L C -0.740 176.190 176.870 0.100 0.000 1.089 94 L CA 0.500 55.412 54.840 0.120 0.000 0.833 94 L CB -0.095 42.013 42.059 0.083 0.000 1.170 94 L HN 0.398 nan 8.230 nan 0.000 0.442 95 H N 5.028 124.164 119.070 0.109 0.000 2.469 95 H HA 0.696 5.252 4.556 -0.001 0.000 0.342 95 H C -0.345 175.052 175.328 0.115 0.000 1.115 95 H CA -0.235 55.895 56.048 0.137 0.000 1.204 95 H CB 1.446 31.264 29.762 0.093 0.000 1.492 95 H HN 0.674 nan 8.280 nan 0.000 0.499 96 I N -0.611 120.092 120.570 0.221 0.000 3.042 96 I HA 0.786 4.956 4.170 -0.001 0.000 0.310 96 I C -0.450 175.785 176.117 0.196 0.000 1.117 96 I CA -0.925 60.462 61.300 0.145 0.000 1.003 96 I CB 2.589 40.585 38.000 -0.007 0.000 1.228 96 I HN 0.619 nan 8.210 nan 0.000 0.443 97 T N -1.760 112.895 114.554 0.168 0.000 2.831 97 T HA 0.347 4.697 4.350 -0.001 0.000 0.287 97 T C 0.770 175.608 174.700 0.231 0.000 1.070 97 T CA -0.127 62.098 62.100 0.208 0.000 1.010 97 T CB 1.223 70.198 68.868 0.179 0.000 1.264 97 T HN 0.659 nan 8.240 nan 0.000 0.532 98 T N 0.421 115.123 114.554 0.247 0.000 2.822 98 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 98 T C 1.796 176.608 174.700 0.187 0.000 1.064 98 T CA 1.629 63.875 62.100 0.244 0.000 1.131 98 T CB -0.857 68.120 68.868 0.181 0.000 0.858 98 T HN 0.768 nan 8.240 nan 0.000 0.483 99 c N 1.576 120.271 118.600 0.158 0.000 2.539 99 c HA 0.240 4.809 4.570 -0.001 0.000 0.268 99 c C 1.473 175.654 174.090 0.152 0.000 1.395 99 c CA -0.843 55.570 56.329 0.140 0.000 1.757 99 c CB -1.038 41.545 42.510 0.121 0.000 1.851 99 c HN 0.333 nan 8.230 nan 0.000 0.545 100 S N 0.873 116.661 115.700 0.147 0.000 2.565 100 S HA 0.301 4.771 4.470 -0.001 0.000 0.276 100 S C -0.489 174.215 174.600 0.173 0.000 1.326 100 S CA -0.298 57.992 58.200 0.150 0.000 1.045 100 S CB 0.307 63.565 63.200 0.096 0.000 0.918 100 S HN 0.421 nan 8.310 nan 0.000 0.505 101 F N 3.966 123.975 119.950 0.099 0.000 2.487 101 F HA 0.342 4.869 4.527 -0.001 0.000 0.364 101 F C -0.527 175.339 175.800 0.110 0.000 1.126 101 F CA -0.063 58.012 58.000 0.125 0.000 1.135 101 F CB 0.018 39.123 39.000 0.175 0.000 1.127 101 F HN 0.182 nan 8.300 nan 0.000 0.559 102 V N 5.871 125.645 119.914 -0.234 0.000 2.482 102 V HA 0.824 4.943 4.120 -0.001 0.000 0.295 102 V C -0.489 175.544 176.094 -0.101 0.000 1.026 102 V CA -0.572 61.672 62.300 -0.094 0.000 0.856 102 V CB 1.092 32.827 31.823 -0.146 0.000 1.001 102 V HN 0.930 nan 8.190 nan 0.000 0.424 103 A N 6.711 129.538 122.820 0.010 0.000 2.574 103 A HA 0.971 5.291 4.320 -0.001 0.000 0.297 103 A C -3.180 174.423 177.584 0.032 0.000 1.062 103 A CA -1.614 50.432 52.037 0.015 0.000 0.686 103 A CB 2.310 21.160 19.000 -0.249 0.000 1.285 103 A HN 0.512 nan 8.150 nan 0.000 0.403 104 P HA -0.053 nan 4.420 nan 0.000 0.267 104 P C 0.798 177.990 177.300 -0.181 0.000 1.205 104 P CA 0.001 62.673 63.100 -0.713 0.000 0.765 104 P CB 0.475 31.719 31.700 -0.760 0.000 0.828 105 W N 5.247 126.408 121.300 -0.232 0.000 2.338 105 W HA -0.200 4.459 4.660 -0.000 0.000 0.304 105 W C 0.953 177.446 176.519 -0.044 0.000 1.212 105 W CA 1.369 58.669 57.345 -0.076 0.000 1.264 105 W CB -0.503 28.936 29.460 -0.035 0.000 1.142 105 W HN 0.340 nan 8.180 nan 0.000 0.512 106 N N 0.478 119.161 118.700 -0.027 0.000 2.381 106 N HA -0.154 4.586 4.740 -0.001 0.000 0.182 106 N C 1.848 177.274 175.510 -0.141 0.000 1.025 106 N CA 1.837 54.832 53.050 -0.091 0.000 0.888 106 N CB -0.579 37.912 38.487 0.007 0.000 0.965 106 N HN 0.205 nan 8.380 nan 0.000 0.438 107 S N -0.272 115.348 115.700 -0.134 0.000 2.527 107 S HA 0.071 4.541 4.470 -0.001 0.000 0.222 107 S C 0.765 175.305 174.600 -0.101 0.000 0.985 107 S CA -0.186 57.954 58.200 -0.100 0.000 0.921 107 S CB -0.046 63.104 63.200 -0.082 0.000 0.772 107 S HN -0.045 nan 8.310 nan 0.000 0.529 108 L N 3.462 124.585 121.223 -0.167 0.000 2.452 108 L HA 0.385 4.725 4.340 -0.001 0.000 0.267 108 L C 1.025 177.792 176.870 -0.173 0.000 1.188 108 L CA 0.043 54.792 54.840 -0.152 0.000 0.821 108 L CB 0.779 42.683 42.059 -0.259 0.000 1.102 108 L HN 0.430 nan 8.230 nan 0.000 0.470 109 S N 1.923 117.560 115.700 -0.104 0.000 2.661 109 S HA 0.355 4.825 4.470 -0.001 0.000 0.265 109 S C 1.316 175.840 174.600 -0.127 0.000 1.225 109 S CA -0.654 57.490 58.200 -0.094 0.000 0.986 109 S CB 0.332 63.503 63.200 -0.048 0.000 1.008 109 S HN 0.484 nan 8.310 nan 0.000 0.565 110 L N 0.563 121.728 121.223 -0.097 0.000 1.989 110 L HA -0.107 4.233 4.340 -0.001 0.000 0.211 110 L C 3.080 179.881 176.870 -0.115 0.000 1.071 110 L CA 1.872 56.655 54.840 -0.096 0.000 0.749 110 L CB -1.057 40.963 42.059 -0.065 0.000 0.890 110 L HN 0.930 nan 8.230 nan 0.000 0.431 111 A N -0.930 121.829 122.820 -0.102 0.000 1.933 111 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 111 A C 2.204 179.672 177.584 -0.195 0.000 1.175 111 A CA 1.500 53.460 52.037 -0.128 0.000 0.628 111 A CB -0.400 18.553 19.000 -0.078 0.000 0.814 111 A HN 0.508 nan 8.150 nan 0.000 0.444 112 Q N -0.864 118.855 119.800 -0.135 0.000 2.049 112 Q HA -0.104 4.236 4.340 -0.001 0.000 0.198 112 Q C 2.341 178.234 176.000 -0.179 0.000 0.971 112 Q CA 1.423 57.155 55.803 -0.119 0.000 0.833 112 Q CB -0.131 28.626 28.738 0.031 0.000 0.896 112 Q HN 0.606 nan 8.270 nan 0.000 0.434 113 R N -0.037 120.336 120.500 -0.210 0.000 2.115 113 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 113 R C 2.546 178.794 176.300 -0.087 0.000 1.111 113 R CA 1.494 57.440 56.100 -0.255 0.000 0.976 113 R CB -0.268 29.768 30.300 -0.441 0.000 0.870 113 R HN 0.144 nan 8.270 nan 0.000 0.445 114 R N 0.558 120.958 120.500 -0.168 0.000 2.189 114 R HA 0.052 4.392 4.340 -0.001 0.000 0.218 114 R C 2.160 178.233 176.300 -0.378 0.000 1.074 114 R CA 1.371 57.362 56.100 -0.181 0.000 0.991 114 R CB -1.494 nan 30.300 nan 0.000 0.883 114 R HN 0.467 nan 8.270 nan 0.000 0.457 115 G N -0.166 108.218 108.800 -0.693 0.000 2.404 115 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.215 115 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.215 115 G C 1.411 175.471 174.900 -1.400 0.000 1.174 115 G CA 0.808 44.957 45.100 -1.585 0.000 0.780 115 G HN 0.470 nan 8.290 nan 0.000 0.537 116 F N 1.573 121.139 119.950 -0.640 0.000 2.325 116 F HA 0.042 4.568 4.527 -0.001 0.000 0.299 116 F C 3.014 178.663 175.800 -0.252 0.000 1.090 116 F CA 1.414 59.196 58.000 -0.363 0.000 1.392 116 F CB -0.672 38.151 39.000 -0.296 0.000 1.053 116 F HN 0.025 nan 8.300 nan 0.000 0.521 117 T N -0.791 113.771 114.554 0.013 0.000 2.777 117 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 117 T C 1.259 176.039 174.700 0.134 0.000 1.040 117 T CA 1.965 64.197 62.100 0.218 0.000 1.141 117 T CB -0.485 68.494 68.868 0.185 0.000 0.868 117 T HN 0.228 nan 8.240 nan 0.000 0.444 118 K N 0.371 120.739 120.400 -0.054 0.000 2.643 118 K HA 0.412 4.732 4.320 -0.001 0.000 0.203 118 K C 0.331 176.833 176.600 -0.163 0.000 1.626 118 K CA 0.153 56.403 56.287 -0.062 0.000 0.702 118 K CB -0.888 nan 32.500 nan 0.000 1.341 118 K HN 0.193 nan 8.250 nan 0.000 0.411 119 T N -1.302 113.054 114.554 -0.329 0.000 3.236 119 T HA 0.146 4.496 4.350 -0.001 0.000 0.265 119 T C 1.339 175.856 174.700 -0.305 0.000 0.912 119 T CA 0.785 62.687 62.100 -0.330 0.000 0.946 119 T CB -0.169 68.440 68.868 -0.430 0.000 1.241 119 T HN 0.428 nan 8.240 nan 0.000 0.513 120 Y N 2.884 122.873 120.300 -0.520 0.000 2.373 120 Y HA 0.079 4.628 4.550 -0.001 0.000 0.293 120 Y C 2.054 177.726 175.900 -0.379 0.000 1.129 120 Y CA 0.280 58.013 58.100 -0.611 0.000 1.226 120 Y CB -1.151 36.618 38.460 -1.152 0.000 1.000 120 Y HN 0.136 nan 8.280 nan 0.000 0.549 121 T N -0.405 114.059 114.554 -0.150 0.000 3.792 121 T HA 0.202 4.552 4.350 -0.001 0.000 0.233 121 T C 1.182 175.930 174.700 0.080 0.000 0.860 121 T CA 0.208 62.396 62.100 0.147 0.000 0.915 121 T CB -0.572 68.451 68.868 0.258 0.000 1.216 121 T HN 0.029 nan 8.240 nan 0.000 0.664 122 V N -0.495 119.447 119.914 0.046 0.000 3.103 122 V HA 0.416 4.535 4.120 -0.001 0.000 0.229 122 V C 1.426 177.540 176.094 0.034 0.000 1.304 122 V CA 0.148 62.465 62.300 0.029 0.000 1.298 122 V CB 0.433 32.255 31.823 -0.002 0.000 1.093 122 V HN 0.557 nan 8.190 nan 0.000 0.489 123 G N 0.008 108.827 108.800 0.033 0.000 3.302 123 G HA2 0.513 4.472 3.960 -0.001 0.000 0.338 123 G HA3 0.513 4.472 3.960 -0.001 0.000 0.338 123 G C -0.727 174.194 174.900 0.034 0.000 1.405 123 G CA -0.014 45.100 45.100 0.025 0.000 1.090 123 G HN 0.291 nan 8.290 nan 0.000 0.482 124 c N 0.000 118.631 118.600 0.051 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 124 c CA 0.000 56.363 56.329 0.056 0.000 1.963 124 c CB 0.000 42.567 42.510 0.095 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568