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 2ben_1_B DATA FIRST_RESID 28 DATA SEQUENCE HGYVESPASR AYQcKLQLNT QcGSVQAEPQ SVEGLKGFPQ AGPADGHIAS DATA SEQUENCE ADKSTFFELD QQTPTRWNKL NLKTGPNSFT WKLTARHSTT SWRYFITKPN DATA SEQUENCE WDASQPLTRA SFDLTPFcQF NDGGAIPAAQ VTHQcNIPAD RSGSHVILAV DATA SEQUENCE WDIADTANAF YQAIDVNLSK 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 28 H HA 0.000 nan 4.556 nan 0.000 0.296 28 H C 0.000 175.356 175.328 0.047 0.000 0.993 28 H CA 0.000 55.898 56.048 -0.251 0.000 1.023 28 H CB 0.000 29.831 29.762 0.115 0.000 1.292 29 G N 1.611 110.535 108.800 0.207 0.000 2.368 29 G HA2 0.438 4.398 3.960 0.001 0.000 0.293 29 G HA3 0.438 4.398 3.960 0.001 0.000 0.293 29 G C -2.243 172.935 174.900 0.464 0.000 1.467 29 G CA -0.805 44.461 45.100 0.276 0.000 0.804 29 G HN 0.491 nan 8.290 nan 0.000 0.535 30 Y N -2.153 118.290 120.300 0.238 0.000 2.655 30 Y HA 0.775 5.326 4.550 0.001 0.000 0.336 30 Y C -0.701 174.972 175.900 -0.378 0.000 1.154 30 Y CA -1.712 56.366 58.100 -0.037 0.000 1.055 30 Y CB 1.256 39.678 38.460 -0.063 0.000 1.295 30 Y HN 0.477 nan 8.280 nan 0.000 0.465 31 V N 2.478 122.107 119.914 -0.476 0.000 2.408 31 V HA 0.136 4.257 4.120 0.001 0.000 0.267 31 V C 0.596 176.621 176.094 -0.115 0.000 1.047 31 V CA 0.064 62.028 62.300 -0.560 0.000 0.937 31 V CB 0.660 32.139 31.823 -0.572 0.000 0.999 31 V HN 0.984 nan 8.190 nan 0.000 0.472 32 E N 3.215 123.318 120.200 -0.162 0.000 2.400 32 E HA 0.123 4.474 4.350 0.001 0.000 0.195 32 E C 0.695 177.363 176.600 0.113 0.000 1.012 32 E CA 0.202 56.585 56.400 -0.029 0.000 0.875 32 E CB 0.615 30.224 29.700 -0.152 0.000 0.859 32 E HN 0.477 nan 8.360 nan 0.000 0.498 33 S N 1.211 116.919 115.700 0.012 0.000 2.653 33 S HA 0.314 4.784 4.470 0.001 0.000 0.268 33 S C -2.892 171.679 174.600 -0.049 0.000 1.153 33 S CA -1.487 56.716 58.200 0.005 0.000 1.036 33 S CB 1.221 64.409 63.200 -0.019 0.000 1.103 33 S HN -0.135 nan 8.310 nan 0.000 0.466 34 P HA 0.245 nan 4.420 nan 0.000 0.271 34 P C -0.570 176.787 177.300 0.095 0.000 1.226 34 P CA -0.150 62.962 63.100 0.020 0.000 0.765 34 P CB 0.444 32.155 31.700 0.018 0.000 0.835 35 A N 3.723 126.623 122.820 0.133 0.000 2.572 35 A HA 0.191 4.511 4.320 0.001 0.000 0.256 35 A C 1.009 178.694 177.584 0.168 0.000 1.041 35 A CA 0.324 52.501 52.037 0.232 0.000 0.790 35 A CB -0.839 18.274 19.000 0.189 0.000 0.947 35 A HN 0.625 nan 8.150 nan 0.000 0.518 36 S N 2.761 118.567 115.700 0.176 0.000 2.596 36 S HA 0.173 4.643 4.470 0.001 0.000 0.260 36 S C 1.326 175.957 174.600 0.052 0.000 1.336 36 S CA 0.252 58.506 58.200 0.089 0.000 0.993 36 S CB 0.670 63.900 63.200 0.051 0.000 0.923 36 S HN 0.847 nan 8.310 nan 0.000 0.567 37 R N 0.739 121.215 120.500 -0.040 0.000 2.083 37 R HA -0.142 4.199 4.340 0.001 0.000 0.237 37 R C 2.386 178.611 176.300 -0.125 0.000 1.137 37 R CA 1.648 57.657 56.100 -0.152 0.000 0.951 37 R CB -1.175 28.870 30.300 -0.424 0.000 0.851 37 R HN 0.854 nan 8.270 nan 0.000 0.434 38 A N -0.025 122.737 122.820 -0.097 0.000 1.902 38 A HA -0.215 4.105 4.320 0.001 0.000 0.217 38 A C 2.023 179.585 177.584 -0.036 0.000 1.181 38 A CA 1.300 53.290 52.037 -0.078 0.000 0.623 38 A CB -0.845 18.137 19.000 -0.030 0.000 0.818 38 A HN 0.614 nan 8.150 nan 0.000 0.443 39 Y N 0.566 120.761 120.300 -0.175 0.000 2.242 39 Y HA -0.139 4.411 4.550 0.001 0.000 0.291 39 Y C 2.365 178.176 175.900 -0.147 0.000 1.137 39 Y CA 1.831 59.771 58.100 -0.267 0.000 1.181 39 Y CB -0.543 37.768 38.460 -0.247 0.000 0.989 39 Y HN 0.456 nan 8.280 nan 0.000 0.527 40 Q N -1.530 118.197 119.800 -0.122 0.000 2.291 40 Q HA -0.189 4.152 4.340 0.001 0.000 0.205 40 Q C 2.399 178.327 176.000 -0.120 0.000 0.970 40 Q CA 1.279 56.982 55.803 -0.166 0.000 0.876 40 Q CB -0.292 28.424 28.738 -0.037 0.000 0.935 40 Q HN 0.491 nan 8.270 nan 0.000 0.455 41 c N 0.608 119.165 118.600 -0.071 0.000 2.432 41 c HA -0.132 4.438 4.570 0.001 0.000 0.277 41 c C 2.577 176.619 174.090 -0.080 0.000 1.249 41 c CA 0.813 57.123 56.329 -0.032 0.000 1.725 41 c CB -0.666 41.831 42.510 -0.021 0.000 2.028 41 c HN 0.504 nan 8.230 nan 0.000 0.477 42 K N 0.589 120.912 120.400 -0.128 0.000 2.147 42 K HA -0.087 4.234 4.320 0.001 0.000 0.205 42 K C 1.606 178.108 176.600 -0.164 0.000 1.049 42 K CA 1.275 57.487 56.287 -0.125 0.000 0.936 42 K CB -0.199 32.235 32.500 -0.109 0.000 0.722 42 K HN 0.481 nan 8.250 nan 0.000 0.446 43 L N 0.599 121.657 121.223 -0.274 0.000 2.552 43 L HA 0.008 4.348 4.340 0.001 0.000 0.227 43 L C 0.502 177.292 176.870 -0.134 0.000 1.146 43 L CA 0.491 55.180 54.840 -0.252 0.000 0.858 43 L CB -0.210 41.621 42.059 -0.380 0.000 0.969 43 L HN 0.333 nan 8.230 nan 0.000 0.451 44 Q N -1.562 118.181 119.800 -0.095 0.000 2.465 44 Q HA -0.238 4.103 4.340 0.001 0.000 0.248 44 Q C 1.067 177.048 176.000 -0.032 0.000 0.819 44 Q CA 0.430 56.205 55.803 -0.047 0.000 1.219 44 Q CB -1.795 26.920 28.738 -0.038 0.000 1.472 44 Q HN 0.488 nan 8.270 nan 0.000 0.630 45 L N -0.441 120.758 121.223 -0.041 0.000 2.446 45 L HA 0.103 4.443 4.340 0.001 0.000 0.219 45 L C 0.556 177.449 176.870 0.037 0.000 1.116 45 L CA 0.464 55.298 54.840 -0.011 0.000 0.844 45 L CB 0.194 42.237 42.059 -0.028 0.000 0.970 45 L HN 0.159 nan 8.230 nan 0.000 0.457 46 N N -0.694 118.040 118.700 0.056 0.000 2.238 46 N HA 0.408 5.148 4.740 0.001 0.000 0.302 46 N C -0.587 174.977 175.510 0.090 0.000 1.072 46 N CA -0.110 53.021 53.050 0.135 0.000 0.792 46 N CB 2.144 40.794 38.487 0.272 0.000 1.425 46 N HN -0.110 nan 8.380 nan 0.000 0.478 47 T N -1.207 113.387 114.554 0.066 0.000 2.926 47 T HA 0.391 4.741 4.350 0.001 0.000 0.289 47 T C -0.265 174.453 174.700 0.030 0.000 1.054 47 T CA -0.500 61.621 62.100 0.034 0.000 1.015 47 T CB 1.707 70.576 68.868 0.002 0.000 1.167 47 T HN 0.335 nan 8.240 nan 0.000 0.526 48 Q N -1.394 118.422 119.800 0.026 0.000 2.502 48 Q HA -0.171 4.170 4.340 0.001 0.000 0.273 48 Q C 1.026 177.072 176.000 0.077 0.000 1.127 48 Q CA 0.717 56.536 55.803 0.026 0.000 0.952 48 Q CB -2.951 25.775 28.738 -0.020 0.000 1.333 48 Q HN 0.869 nan 8.270 nan 0.000 0.494 49 c N -1.271 117.390 118.600 0.101 0.000 2.533 49 c HA 0.413 4.984 4.570 0.001 0.000 0.272 49 c C 1.828 175.961 174.090 0.072 0.000 1.371 49 c CA 0.609 57.018 56.329 0.134 0.000 1.758 49 c CB -0.706 41.867 42.510 0.105 0.000 1.972 49 c HN 0.984 nan 8.230 nan 0.000 0.522 50 G N 1.045 109.876 108.800 0.052 0.000 2.512 50 G HA2 -0.286 3.675 3.960 0.001 0.000 0.240 50 G HA3 -0.286 3.675 3.960 0.001 0.000 0.240 50 G C 0.930 175.844 174.900 0.023 0.000 1.246 50 G CA 0.177 45.308 45.100 0.052 0.000 0.919 50 G HN 0.268 nan 8.290 nan 0.000 0.577 51 S N -0.698 115.039 115.700 0.063 0.000 2.402 51 S HA -0.148 4.322 4.470 0.001 0.000 0.233 51 S C 2.426 176.996 174.600 -0.050 0.000 1.030 51 S CA 2.040 60.301 58.200 0.101 0.000 1.003 51 S CB -0.417 62.965 63.200 0.304 0.000 0.813 51 S HN 1.513 nan 8.310 nan 0.000 0.477 52 V N 1.807 121.463 119.914 -0.431 0.000 2.594 52 V HA -0.225 3.895 4.120 0.001 0.000 0.253 52 V C 2.384 178.319 176.094 -0.265 0.000 1.069 52 V CA 2.104 63.954 62.300 -0.750 0.000 1.082 52 V CB -0.612 30.622 31.823 -0.983 0.000 0.680 52 V HN 0.574 nan 8.190 nan 0.000 0.469 53 Q N -0.087 119.632 119.800 -0.135 0.000 2.197 53 Q HA -0.212 4.128 4.340 0.001 0.000 0.207 53 Q C 1.937 177.919 176.000 -0.030 0.000 0.984 53 Q CA 2.218 57.983 55.803 -0.063 0.000 0.869 53 Q CB -0.257 28.465 28.738 -0.026 0.000 0.906 53 Q HN 0.735 nan 8.270 nan 0.000 0.426 54 A N -0.268 122.553 122.820 0.002 0.000 2.220 54 A HA 0.067 4.387 4.320 0.001 0.000 0.211 54 A C 0.188 177.824 177.584 0.087 0.000 1.176 54 A CA 0.167 52.231 52.037 0.045 0.000 0.834 54 A CB 0.401 19.438 19.000 0.062 0.000 0.868 54 A HN 0.404 nan 8.150 nan 0.000 0.488 55 E N 0.048 120.313 120.200 0.108 0.000 3.935 55 E HA 0.117 4.468 4.350 0.001 0.000 0.226 55 E C -2.252 174.480 176.600 0.221 0.000 1.220 55 E CA -1.483 55.048 56.400 0.218 0.000 1.226 55 E CB 1.088 31.011 29.700 0.372 0.000 1.237 55 E HN 0.302 nan 8.360 nan 0.000 0.417 56 P HA -0.210 nan 4.420 nan 0.000 0.230 56 P C 1.068 178.538 177.300 0.284 0.000 1.158 56 P CA 0.971 64.111 63.100 0.067 0.000 0.769 56 P CB 0.361 31.982 31.700 -0.133 0.000 0.807 57 Q N -0.572 119.473 119.800 0.409 0.000 2.403 57 Q HA 0.107 4.447 4.340 0.001 0.000 0.203 57 Q C 0.531 176.901 176.000 0.617 0.000 0.932 57 Q CA 0.666 56.806 55.803 0.561 0.000 0.945 57 Q CB -0.402 28.649 28.738 0.523 0.000 1.045 57 Q HN 0.065 nan 8.270 nan 0.000 0.511 58 S N 0.753 116.844 115.700 0.651 0.000 2.624 58 S HA 0.250 4.721 4.470 0.001 0.000 0.246 58 S C -0.131 174.847 174.600 0.629 0.000 1.072 58 S CA -0.447 58.177 58.200 0.706 0.000 1.045 58 S CB 0.745 64.290 63.200 0.574 0.000 0.851 58 S HN 0.138 nan 8.310 nan 0.000 0.480 59 V N 2.839 123.170 119.914 0.694 0.000 2.055 59 V HA 0.196 4.316 4.120 0.001 0.000 0.248 59 V C 0.453 176.748 176.094 0.334 0.000 1.476 59 V CA -0.064 62.578 62.300 0.570 0.000 1.417 59 V CB -0.525 31.612 31.823 0.524 0.000 1.465 59 V HN 0.468 nan 8.190 nan 0.000 0.502 60 E N 2.375 122.600 120.200 0.042 0.000 2.175 60 E HA 0.669 5.020 4.350 0.001 0.000 0.278 60 E C 0.231 176.697 176.600 -0.223 0.000 0.969 60 E CA -0.244 55.926 56.400 -0.383 0.000 0.796 60 E CB 1.796 31.108 29.700 -0.647 0.000 1.104 60 E HN 0.575 nan 8.360 nan 0.000 0.395 61 G N 3.109 111.809 108.800 -0.167 0.000 2.975 61 G HA2 0.401 4.361 3.960 0.001 0.000 0.291 61 G HA3 0.401 4.361 3.960 0.001 0.000 0.291 61 G C -1.032 173.819 174.900 -0.083 0.000 1.334 61 G CA -0.901 44.141 45.100 -0.098 0.000 0.843 61 G HN 0.500 nan 8.290 nan 0.000 0.548 62 L N 0.974 122.166 121.223 -0.052 0.000 2.397 62 L HA 0.328 4.669 4.340 0.001 0.000 0.271 62 L C 1.026 177.925 176.870 0.048 0.000 1.148 62 L CA -0.612 54.203 54.840 -0.043 0.000 0.825 62 L CB 1.176 43.211 42.059 -0.041 0.000 1.117 62 L HN 0.702 nan 8.230 nan 0.000 0.456 63 K N 0.828 121.218 120.400 -0.017 0.000 2.179 63 K HA 0.642 4.962 4.320 0.001 0.000 0.238 63 K C 0.676 177.306 176.600 0.050 0.000 1.033 63 K CA -0.038 56.257 56.287 0.012 0.000 0.926 63 K CB 0.843 33.281 32.500 -0.105 0.000 1.151 63 K HN 0.676 nan 8.250 nan 0.000 0.492 64 G N -0.279 108.560 108.800 0.065 0.000 2.163 64 G HA2 -0.245 3.716 3.960 0.001 0.000 0.213 64 G HA3 -0.245 3.716 3.960 0.001 0.000 0.213 64 G C -0.375 174.577 174.900 0.086 0.000 0.991 64 G CA -0.132 44.997 45.100 0.049 0.000 0.653 64 G HN 0.597 nan 8.290 nan 0.000 0.518 65 F N 2.943 122.912 119.950 0.032 0.000 2.563 65 F HA 0.491 5.018 4.527 0.000 0.000 0.363 65 F C -0.040 175.748 175.800 -0.019 0.000 1.123 65 F CA -0.810 57.193 58.000 0.005 0.000 1.307 65 F CB 1.082 40.137 39.000 0.091 0.000 1.115 65 F HN -0.030 nan 8.300 nan 0.000 0.592 66 P HA -0.096 nan 4.420 nan 0.000 0.239 66 P C 1.086 178.099 177.300 -0.478 0.000 1.188 66 P CA 0.694 63.043 63.100 -1.252 0.000 0.794 66 P CB 0.002 30.929 31.700 -1.289 0.000 0.937 67 Q N 0.474 120.118 119.800 -0.259 0.000 2.077 67 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 67 Q C 1.063 177.005 176.000 -0.097 0.000 0.989 67 Q CA 1.854 57.572 55.803 -0.141 0.000 0.853 67 Q CB -0.161 28.526 28.738 -0.086 0.000 0.907 67 Q HN 0.232 nan 8.270 nan 0.000 0.418 68 A N -1.308 121.473 122.820 -0.064 0.000 3.837 68 A HA 0.707 5.027 4.320 0.001 0.000 0.159 68 A C 0.561 178.174 177.584 0.049 0.000 1.157 68 A CA 0.088 52.117 52.037 -0.013 0.000 0.890 68 A CB 0.025 19.022 19.000 -0.006 0.000 1.553 68 A HN 0.687 nan 8.150 nan 0.000 0.642 69 G N -1.423 107.419 108.800 0.069 0.000 2.632 69 G HA2 -0.006 3.954 3.960 0.001 0.000 0.224 69 G HA3 -0.006 3.954 3.960 0.001 0.000 0.224 69 G C -2.824 172.091 174.900 0.025 0.000 1.341 69 G CA -0.323 44.841 45.100 0.107 0.000 0.880 69 G HN 0.780 nan 8.290 nan 0.000 0.566 70 P HA 0.440 nan 4.420 nan 0.000 0.264 70 P C 0.442 177.747 177.300 0.008 0.000 1.183 70 P CA 0.868 63.882 63.100 -0.143 0.000 0.763 70 P CB 0.548 31.989 31.700 -0.432 0.000 0.807 71 A N 3.196 126.044 122.820 0.047 0.000 2.366 71 A HA 0.140 4.460 4.320 0.001 0.000 0.249 71 A C 0.220 177.842 177.584 0.064 0.000 1.084 71 A CA -0.353 51.731 52.037 0.079 0.000 0.794 71 A CB -0.090 18.982 19.000 0.120 0.000 1.034 71 A HN 0.470 nan 8.150 nan 0.000 0.491 72 D N 0.087 120.514 120.400 0.043 0.000 2.506 72 D HA 0.347 4.987 4.640 0.001 0.000 0.234 72 D C 1.376 177.605 176.300 -0.119 0.000 1.143 72 D CA 2.072 56.079 54.000 0.011 0.000 0.871 72 D CB 0.662 41.472 40.800 0.017 0.000 1.190 72 D HN 1.105 nan 8.370 nan 0.000 0.459 73 G N 2.216 110.916 108.800 -0.166 0.000 2.225 73 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 73 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 73 G C 0.542 175.049 174.900 -0.656 0.000 0.988 73 G CA -0.006 44.855 45.100 -0.398 0.000 0.625 73 G HN 0.651 nan 8.290 nan 0.000 0.527 74 H N -0.415 118.581 119.070 -0.122 0.000 2.651 74 H HA 0.413 4.969 4.556 0.000 0.000 0.241 74 H C 1.905 177.150 175.328 -0.140 0.000 1.225 74 H CA -0.104 55.832 56.048 -0.187 0.000 0.942 74 H CB -0.045 29.576 29.762 -0.235 0.000 1.996 74 H HN 0.405 nan 8.280 nan 0.000 0.600 75 I N 0.293 120.830 120.570 -0.054 0.000 2.277 75 I HA -0.106 4.064 4.170 0.001 0.000 0.243 75 I C 2.527 178.552 176.117 -0.154 0.000 1.094 75 I CA 1.075 62.270 61.300 -0.175 0.000 1.393 75 I CB -0.001 37.935 38.000 -0.107 0.000 1.078 75 I HN 0.200 nan 8.210 nan 0.000 0.417 76 A N 0.545 123.351 122.820 -0.024 0.000 2.070 76 A HA -0.170 4.150 4.320 0.001 0.000 0.220 76 A C 2.284 179.910 177.584 0.071 0.000 1.159 76 A CA 1.941 53.985 52.037 0.011 0.000 0.656 76 A CB -0.568 18.424 19.000 -0.013 0.000 0.800 76 A HN 0.526 nan 8.150 nan 0.000 0.453 77 S N -2.385 113.383 115.700 0.113 0.000 2.556 77 S HA 0.478 4.948 4.470 0.001 0.000 0.216 77 S C 1.038 175.757 174.600 0.200 0.000 0.970 77 S CA 1.034 59.389 58.200 0.258 0.000 0.912 77 S CB -0.060 63.382 63.200 0.404 0.000 0.790 77 S HN 1.952 nan 8.310 nan 0.000 0.504 78 A N 1.354 124.171 122.820 -0.005 0.000 2.861 78 A HA -0.205 4.115 4.320 0.001 0.000 0.261 78 A C 0.752 178.278 177.584 -0.097 0.000 1.351 78 A CA 1.000 52.919 52.037 -0.196 0.000 0.904 78 A CB -2.515 16.502 19.000 0.029 0.000 1.076 78 A HN 0.746 nan 8.150 nan 0.000 0.729 79 D N -1.991 118.440 120.400 0.052 0.000 2.800 79 D HA -0.171 4.469 4.640 0.001 0.000 0.232 79 D C -0.017 176.389 176.300 0.177 0.000 1.137 79 D CA 1.978 56.069 54.000 0.152 0.000 0.718 79 D CB -0.980 39.831 40.800 0.019 0.000 1.084 79 D HN 1.039 nan 8.370 nan 0.000 0.432 80 K N 0.057 120.576 120.400 0.199 0.000 2.292 80 K HA 0.331 4.651 4.320 0.001 0.000 0.270 80 K C 1.700 178.175 176.600 -0.208 0.000 1.062 80 K CA 0.199 56.454 56.287 -0.052 0.000 0.916 80 K CB 0.617 33.007 32.500 -0.183 0.000 1.166 80 K HN 0.067 nan 8.250 nan 0.000 0.458 81 S N 2.037 117.366 115.700 -0.619 0.000 2.378 81 S HA -0.281 4.190 4.470 0.001 0.000 0.229 81 S C 1.775 175.966 174.600 -0.682 0.000 1.052 81 S CA 2.279 59.734 58.200 -1.242 0.000 1.084 81 S CB -1.133 61.634 63.200 -0.722 0.000 0.950 81 S HN 0.806 nan 8.310 nan 0.000 0.440 82 T N -2.153 112.231 114.554 -0.283 0.000 3.077 82 T HA 0.072 4.422 4.350 0.001 0.000 0.269 82 T C 0.800 175.734 174.700 0.389 0.000 1.146 82 T CA 0.626 62.727 62.100 0.002 0.000 1.091 82 T CB -0.545 68.328 68.868 0.008 0.000 0.892 82 T HN 0.354 nan 8.240 nan 0.000 0.533 83 F N -0.256 119.707 119.950 0.022 0.000 2.654 83 F HA 0.480 5.007 4.527 0.000 0.000 0.303 83 F C 0.823 176.821 175.800 0.331 0.000 1.099 83 F CA -2.560 55.536 58.000 0.160 0.000 1.270 83 F CB -0.481 38.611 39.000 0.153 0.000 1.024 83 F HN 0.066 nan 8.300 nan 0.000 0.548 84 F N 1.001 121.102 119.950 0.252 0.000 2.373 84 F HA -0.156 4.371 4.527 0.000 0.000 0.300 84 F C 1.880 177.810 175.800 0.216 0.000 1.080 84 F CA 0.818 58.946 58.000 0.212 0.000 1.417 84 F CB -0.968 38.130 39.000 0.164 0.000 1.070 84 F HN 0.093 nan 8.300 nan 0.000 0.546 85 E N -0.031 120.397 120.200 0.380 0.000 2.265 85 E HA -0.159 4.191 4.350 0.001 0.000 0.196 85 E C 2.263 179.118 176.600 0.425 0.000 0.996 85 E CA 0.538 57.131 56.400 0.322 0.000 0.832 85 E CB -0.377 29.474 29.700 0.253 0.000 0.756 85 E HN 0.368 nan 8.360 nan 0.000 0.491 86 L N 0.782 122.202 121.223 0.328 0.000 2.275 86 L HA -0.134 4.206 4.340 0.001 0.000 0.215 86 L C 1.090 178.107 176.870 0.245 0.000 1.119 86 L CA 0.707 55.662 54.840 0.191 0.000 0.790 86 L CB -0.119 41.967 42.059 0.045 0.000 0.919 86 L HN 0.092 nan 8.230 nan 0.000 0.443 87 D N -0.349 120.200 120.400 0.248 0.000 2.363 87 D HA -0.039 4.601 4.640 0.001 0.000 0.220 87 D C 0.776 177.208 176.300 0.219 0.000 0.994 87 D CA 0.351 54.445 54.000 0.157 0.000 0.890 87 D CB 0.035 40.837 40.800 0.004 0.000 0.906 87 D HN 0.406 nan 8.370 nan 0.000 0.530 88 Q N 0.482 120.495 119.800 0.354 0.000 2.395 88 Q HA 0.185 4.525 4.340 0.001 0.000 0.271 88 Q C -0.177 176.038 176.000 0.359 0.000 1.026 88 Q CA 0.594 56.554 55.803 0.262 0.000 0.900 88 Q CB 0.624 29.454 28.738 0.153 0.000 1.266 88 Q HN -0.122 nan 8.270 nan 0.000 0.430 89 Q N 1.067 120.972 119.800 0.175 0.000 2.331 89 Q HA 0.328 4.669 4.340 0.001 0.000 0.249 89 Q C -1.792 174.240 176.000 0.055 0.000 0.913 89 Q CA -0.272 55.657 55.803 0.210 0.000 0.874 89 Q CB 1.724 30.613 28.738 0.252 0.000 1.384 89 Q HN 0.715 nan 8.270 nan 0.000 0.427 90 T N 0.408 114.961 114.554 -0.001 0.000 2.843 90 T HA 0.604 4.954 4.350 0.001 0.000 0.302 90 T C -2.255 172.417 174.700 -0.046 0.000 1.232 90 T CA -1.729 60.337 62.100 -0.057 0.000 1.009 90 T CB 1.481 70.289 68.868 -0.100 0.000 1.254 90 T HN 0.246 nan 8.240 nan 0.000 0.504 91 P HA -0.035 nan 4.420 nan 0.000 0.218 91 P C 1.133 178.420 177.300 -0.022 0.000 1.146 91 P CA 1.512 64.571 63.100 -0.067 0.000 0.813 91 P CB -0.022 31.620 31.700 -0.096 0.000 0.778 92 T N -5.850 108.675 114.554 -0.049 0.000 3.145 92 T HA 0.284 4.635 4.350 0.001 0.000 0.281 92 T C 1.455 176.093 174.700 -0.103 0.000 1.003 92 T CA -0.455 61.620 62.100 -0.042 0.000 0.901 92 T CB -0.037 68.803 68.868 -0.047 0.000 1.112 92 T HN -0.177 nan 8.240 nan 0.000 0.535 93 R N 1.122 121.497 120.500 -0.208 0.000 2.091 93 R HA 0.065 4.405 4.340 0.001 0.000 0.238 93 R C -0.352 175.613 176.300 -0.558 0.000 1.136 93 R CA 1.140 56.930 56.100 -0.517 0.000 0.959 93 R CB -0.296 29.500 30.300 -0.840 0.000 0.856 93 R HN 0.636 nan 8.270 nan 0.000 0.437 94 W N -0.066 121.264 121.300 0.051 0.000 2.627 94 W HA 0.381 5.041 4.660 0.001 0.000 0.339 94 W C -0.312 176.237 176.519 0.050 0.000 1.058 94 W CA -1.451 55.926 57.345 0.053 0.000 1.223 94 W CB 0.529 30.035 29.460 0.076 0.000 1.389 94 W HN -0.068 nan 8.180 nan 0.000 0.541 95 N N 2.464 121.342 118.700 0.297 0.000 2.475 95 N HA 0.117 4.858 4.740 0.001 0.000 0.267 95 N C -0.805 174.809 175.510 0.173 0.000 1.169 95 N CA 0.169 53.323 53.050 0.174 0.000 0.947 95 N CB 0.453 39.014 38.487 0.123 0.000 1.061 95 N HN 0.313 nan 8.380 nan 0.000 0.466 96 K N 2.516 123.000 120.400 0.141 0.000 2.156 96 K HA 0.437 4.758 4.320 0.001 0.000 0.254 96 K C -0.864 175.795 176.600 0.099 0.000 0.950 96 K CA -0.853 55.515 56.287 0.135 0.000 0.849 96 K CB 1.403 33.991 32.500 0.146 0.000 1.100 96 K HN 0.315 nan 8.250 nan 0.000 0.434 97 L N 2.121 123.401 121.223 0.096 0.000 2.325 97 L HA 0.280 4.621 4.340 0.001 0.000 0.279 97 L C -0.252 176.659 176.870 0.068 0.000 1.054 97 L CA -0.506 54.376 54.840 0.070 0.000 0.804 97 L CB 0.787 42.882 42.059 0.061 0.000 1.200 97 L HN 0.470 nan 8.230 nan 0.000 0.436 98 N N 2.960 121.689 118.700 0.048 0.000 2.408 98 N HA 0.640 5.381 4.740 0.001 0.000 0.257 98 N C -1.098 174.429 175.510 0.029 0.000 1.064 98 N CA -0.036 53.041 53.050 0.045 0.000 0.952 98 N CB 0.550 39.058 38.487 0.035 0.000 1.093 98 N HN 0.394 nan 8.380 nan 0.000 0.490 99 L N 1.124 122.367 121.223 0.035 0.000 2.327 99 L HA 0.569 4.909 4.340 0.001 0.000 0.258 99 L C 0.043 176.922 176.870 0.015 0.000 1.024 99 L CA -0.994 53.853 54.840 0.011 0.000 0.825 99 L CB 2.050 44.113 42.059 0.007 0.000 1.386 99 L HN 0.246 nan 8.230 nan 0.000 0.417 100 K N -0.177 120.220 120.400 -0.005 0.000 2.166 100 K HA 0.529 4.850 4.320 0.001 0.000 0.245 100 K C -0.307 176.282 176.600 -0.018 0.000 0.967 100 K CA -0.718 55.566 56.287 -0.004 0.000 0.863 100 K CB 2.033 34.527 32.500 -0.010 0.000 1.107 100 K HN 0.730 nan 8.250 nan 0.000 0.436 101 T N -1.483 113.058 114.554 -0.022 0.000 2.698 101 T HA 0.479 4.829 4.350 0.001 0.000 0.295 101 T C 0.869 175.542 174.700 -0.045 0.000 1.007 101 T CA 0.119 62.190 62.100 -0.049 0.000 0.980 101 T CB 0.573 69.410 68.868 -0.052 0.000 1.036 101 T HN 0.872 nan 8.240 nan 0.000 0.526 102 G N 0.681 109.447 108.800 -0.057 0.000 2.568 102 G HA2 -0.080 3.880 3.960 0.001 0.000 0.222 102 G HA3 -0.080 3.880 3.960 0.001 0.000 0.222 102 G C -2.900 171.987 174.900 -0.021 0.000 1.321 102 G CA -0.684 44.396 45.100 -0.034 0.000 0.893 102 G HN 0.885 nan 8.290 nan 0.000 0.569 103 P HA 0.166 nan 4.420 nan 0.000 0.258 103 P C -0.182 177.097 177.300 -0.035 0.000 1.172 103 P CA 0.589 63.688 63.100 -0.001 0.000 0.762 103 P CB 0.226 31.922 31.700 -0.006 0.000 0.764 104 N N 1.097 119.776 118.700 -0.036 0.000 2.494 104 N HA 0.370 5.110 4.740 0.001 0.000 0.270 104 N C -1.215 174.146 175.510 -0.249 0.000 1.285 104 N CA -0.540 52.397 53.050 -0.188 0.000 0.812 104 N CB 2.012 40.337 38.487 -0.270 0.000 1.557 104 N HN 0.128 nan 8.380 nan 0.000 0.487 105 S N 0.742 116.178 115.700 -0.440 0.000 2.500 105 S HA 0.655 5.126 4.470 0.001 0.000 0.301 105 S C -1.213 173.027 174.600 -0.600 0.000 1.092 105 S CA -0.507 57.489 58.200 -0.340 0.000 1.030 105 S CB 0.693 63.771 63.200 -0.203 0.000 1.031 105 S HN 0.316 nan 8.310 nan 0.000 0.483 106 F N 1.248 121.130 119.950 -0.114 0.000 2.477 106 F HA 0.443 4.971 4.527 0.000 0.000 0.335 106 F C 0.483 176.233 175.800 -0.084 0.000 1.130 106 F CA -0.586 57.364 58.000 -0.082 0.000 0.948 106 F CB 1.947 40.886 39.000 -0.102 0.000 1.154 106 F HN 0.292 nan 8.300 nan 0.000 0.439 107 T N 2.262 116.823 114.554 0.012 0.000 2.792 107 T HA 0.307 4.657 4.350 0.001 0.000 0.280 107 T C -1.088 173.544 174.700 -0.114 0.000 0.990 107 T CA -0.577 61.480 62.100 -0.073 0.000 0.960 107 T CB 0.550 69.346 68.868 -0.120 0.000 0.939 107 T HN 0.346 nan 8.240 nan 0.000 0.439 108 W N 2.487 123.608 121.300 -0.299 0.000 2.438 108 W HA 0.540 5.201 4.660 0.001 0.000 0.324 108 W C 0.484 176.737 176.519 -0.443 0.000 1.119 108 W CA -0.765 56.370 57.345 -0.349 0.000 1.221 108 W CB 0.918 30.121 29.460 -0.429 0.000 1.253 108 W HN 0.352 nan 8.180 nan 0.000 0.555 109 K N 4.244 124.427 120.400 -0.362 0.000 2.339 109 K HA 0.506 4.826 4.320 0.001 0.000 0.264 109 K C -1.214 175.151 176.600 -0.392 0.000 0.986 109 K CA -0.427 55.589 56.287 -0.452 0.000 0.866 109 K CB 0.510 32.590 32.500 -0.700 0.000 1.103 109 K HN 0.520 nan 8.250 nan 0.000 0.441 110 L N 3.787 124.882 121.223 -0.214 0.000 2.309 110 L HA 0.353 4.693 4.340 0.001 0.000 0.282 110 L C 1.377 178.227 176.870 -0.035 0.000 1.036 110 L CA -0.673 54.105 54.840 -0.102 0.000 0.806 110 L CB 1.747 43.737 42.059 -0.115 0.000 1.220 110 L HN 0.799 nan 8.230 nan 0.000 0.429 111 T N -1.840 112.746 114.554 0.053 0.000 3.037 111 T HA 0.340 4.690 4.350 0.001 0.000 0.251 111 T C 0.497 175.223 174.700 0.044 0.000 1.079 111 T CA 0.235 62.371 62.100 0.060 0.000 1.067 111 T CB 0.452 69.386 68.868 0.110 0.000 0.948 111 T HN 0.575 nan 8.240 nan 0.000 0.496 112 A N 1.338 124.195 122.820 0.061 0.000 2.411 112 A HA 0.688 5.008 4.320 0.001 0.000 0.285 112 A C -0.301 177.205 177.584 -0.131 0.000 1.129 112 A CA -0.984 51.003 52.037 -0.084 0.000 0.736 112 A CB 0.896 19.845 19.000 -0.085 0.000 1.186 112 A HN 0.303 nan 8.150 nan 0.000 0.445 113 R N 3.053 123.501 120.500 -0.086 0.000 3.701 113 R HA 0.166 4.506 4.340 0.001 0.000 0.210 113 R C -0.437 175.902 176.300 0.066 0.000 1.598 113 R CA -0.317 55.808 56.100 0.042 0.000 1.427 113 R CB -0.334 29.983 30.300 0.027 0.000 1.339 113 R HN 0.706 nan 8.270 nan 0.000 0.720 114 H N 0.362 119.583 119.070 0.252 0.000 2.897 114 H HA -0.056 4.500 4.556 0.000 0.000 0.347 114 H C 0.608 176.010 175.328 0.124 0.000 1.068 114 H CA 0.247 56.361 56.048 0.110 0.000 1.426 114 H CB 0.987 30.690 29.762 -0.098 0.000 1.410 114 H HN 0.290 nan 8.280 nan 0.000 0.597 115 S N 2.434 118.242 115.700 0.180 0.000 2.575 115 S HA 0.005 4.475 4.470 0.001 0.000 0.295 115 S C -0.091 174.560 174.600 0.085 0.000 1.267 115 S CA -0.276 57.989 58.200 0.109 0.000 1.074 115 S CB -0.096 63.138 63.200 0.056 0.000 0.829 115 S HN 0.583 nan 8.310 nan 0.000 0.497 116 T N 5.535 120.155 114.554 0.110 0.000 2.824 116 T HA 0.342 4.693 4.350 0.001 0.000 0.280 116 T C 1.211 175.895 174.700 -0.025 0.000 0.995 116 T CA -0.659 61.475 62.100 0.056 0.000 1.009 116 T CB 1.662 70.626 68.868 0.160 0.000 0.955 116 T HN 0.698 nan 8.240 nan 0.000 0.452 117 T N 2.083 116.564 114.554 -0.121 0.000 2.904 117 T HA 0.179 4.529 4.350 0.001 0.000 0.243 117 T C 0.881 175.521 174.700 -0.100 0.000 1.024 117 T CA 0.401 62.442 62.100 -0.098 0.000 1.158 117 T CB 0.105 68.899 68.868 -0.124 0.000 0.867 117 T HN 0.771 nan 8.240 nan 0.000 0.429 118 S N -1.018 114.556 115.700 -0.210 0.000 2.615 118 S HA 0.621 5.091 4.470 0.001 0.000 0.269 118 S C -2.494 171.887 174.600 -0.365 0.000 1.161 118 S CA -1.244 56.855 58.200 -0.168 0.000 0.817 118 S CB 1.009 64.164 63.200 -0.075 0.000 1.131 118 S HN 0.407 nan 8.310 nan 0.000 0.467 119 W N 0.430 121.697 121.300 -0.054 0.000 2.781 119 W HA 0.751 5.411 4.660 -0.000 0.000 0.333 119 W C 0.057 176.428 176.519 -0.246 0.000 1.047 119 W CA -0.603 56.626 57.345 -0.194 0.000 1.236 119 W CB 1.836 31.130 29.460 -0.276 0.000 1.394 119 W HN 0.640 nan 8.180 nan 0.000 0.466 120 R N 1.824 122.195 120.500 -0.215 0.000 2.673 120 R HA 0.583 4.924 4.340 0.001 0.000 0.281 120 R C -1.759 174.101 176.300 -0.734 0.000 0.991 120 R CA -1.299 54.561 56.100 -0.401 0.000 0.896 120 R CB 2.407 32.498 30.300 -0.348 0.000 1.201 120 R HN 0.419 nan 8.270 nan 0.000 0.457 121 Y N 1.670 121.543 120.300 -0.712 0.000 2.331 121 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 121 Y C -0.551 174.694 175.900 -1.093 0.000 0.960 121 Y CA -0.664 56.938 58.100 -0.831 0.000 1.130 121 Y CB 1.223 38.976 38.460 -1.179 0.000 1.164 121 Y HN 0.385 nan 8.280 nan 0.000 0.458 122 F N 3.519 123.353 119.950 -0.194 0.000 2.556 122 F HA 0.714 5.241 4.527 0.001 0.000 0.327 122 F C -0.330 175.701 175.800 0.385 0.000 1.059 122 F CA -1.112 56.926 58.000 0.063 0.000 0.953 122 F CB 1.906 40.872 39.000 -0.056 0.000 1.227 122 F HN 0.293 nan 8.300 nan 0.000 0.478 123 I N 0.545 121.531 120.570 0.692 0.000 2.769 123 I HA 0.362 4.532 4.170 0.001 0.000 0.298 123 I C -0.440 175.909 176.117 0.386 0.000 1.128 123 I CA -0.602 60.999 61.300 0.501 0.000 1.031 123 I CB 2.229 40.389 38.000 0.266 0.000 1.235 123 I HN 0.755 nan 8.210 nan 0.000 0.423 124 T N 3.213 117.805 114.554 0.063 0.000 2.906 124 T HA 0.146 4.496 4.350 0.001 0.000 0.320 124 T C -0.016 174.671 174.700 -0.021 0.000 1.088 124 T CA -0.497 61.422 62.100 -0.302 0.000 1.120 124 T CB 0.296 68.463 68.868 -1.169 0.000 1.000 124 T HN 0.655 nan 8.240 nan 0.000 0.550 125 K N 0.891 121.337 120.400 0.077 0.000 2.168 125 K HA 0.435 4.755 4.320 0.001 0.000 0.258 125 K C -2.958 173.859 176.600 0.361 0.000 1.010 125 K CA -1.970 54.430 56.287 0.189 0.000 0.929 125 K CB -0.288 32.320 32.500 0.180 0.000 0.998 125 K HN 0.232 nan 8.250 nan 0.000 0.479 126 P HA 0.012 nan 4.420 nan 0.000 0.267 126 P C -1.024 176.461 177.300 0.308 0.000 1.200 126 P CA 0.245 63.569 63.100 0.375 0.000 0.772 126 P CB 0.170 31.998 31.700 0.213 0.000 0.855 127 N N -1.670 117.184 118.700 0.258 0.000 2.782 127 N HA -0.135 4.605 4.740 0.001 0.000 0.251 127 N C -0.192 175.372 175.510 0.090 0.000 1.101 127 N CA 0.320 53.430 53.050 0.100 0.000 0.764 127 N CB -1.318 37.213 38.487 0.074 0.000 1.122 127 N HN 0.555 nan 8.380 nan 0.000 0.561 128 W N 0.630 121.928 121.300 -0.002 0.000 2.093 128 W HA 0.493 5.153 4.660 0.001 0.000 0.352 128 W C 0.189 176.676 176.519 -0.053 0.000 1.294 128 W CA -0.257 57.069 57.345 -0.032 0.000 1.290 128 W CB 0.300 29.725 29.460 -0.059 0.000 1.149 128 W HN -0.049 nan 8.180 nan 0.000 0.606 129 D N 1.587 121.852 120.400 -0.225 0.000 2.428 129 D HA 0.364 5.004 4.640 0.001 0.000 0.221 129 D C 0.910 176.833 176.300 -0.628 0.000 1.123 129 D CA -0.229 53.517 54.000 -0.422 0.000 0.869 129 D CB 1.244 41.941 40.800 -0.172 0.000 1.032 129 D HN 0.444 nan 8.370 nan 0.000 0.506 130 A N 2.652 124.807 122.820 -1.108 0.000 2.239 130 A HA -0.059 4.261 4.320 0.001 0.000 0.209 130 A C 1.566 178.968 177.584 -0.304 0.000 1.171 130 A CA 0.828 52.304 52.037 -0.936 0.000 0.768 130 A CB -0.135 18.318 19.000 -0.912 0.000 0.790 130 A HN 0.450 nan 8.150 nan 0.000 0.478 131 S N -2.164 113.390 115.700 -0.243 0.000 2.554 131 S HA 0.400 4.870 4.470 0.001 0.000 0.226 131 S C 0.265 174.824 174.600 -0.069 0.000 0.980 131 S CA -0.371 57.755 58.200 -0.124 0.000 0.939 131 S CB 0.129 63.254 63.200 -0.126 0.000 0.832 131 S HN 0.372 nan 8.310 nan 0.000 0.486 132 Q N 1.367 121.136 119.800 -0.050 0.000 2.433 132 Q HA 0.628 4.968 4.340 0.001 0.000 0.279 132 Q C -3.038 172.993 176.000 0.051 0.000 1.105 132 Q CA -2.021 53.779 55.803 -0.006 0.000 0.815 132 Q CB 1.726 30.455 28.738 -0.015 0.000 1.403 132 Q HN 0.064 nan 8.270 nan 0.000 0.435 133 P HA 0.023 nan 4.420 nan 0.000 0.268 133 P C -0.798 176.545 177.300 0.071 0.000 1.208 133 P CA 0.084 63.206 63.100 0.037 0.000 0.777 133 P CB 0.432 32.105 31.700 -0.045 0.000 0.875 134 L N 2.212 123.491 121.223 0.093 0.000 2.410 134 L HA 0.305 4.645 4.340 0.001 0.000 0.273 134 L C 1.113 178.052 176.870 0.115 0.000 1.144 134 L CA 0.413 55.320 54.840 0.112 0.000 0.863 134 L CB 0.077 42.232 42.059 0.161 0.000 1.140 134 L HN 0.525 nan 8.230 nan 0.000 0.463 135 T N -0.881 113.756 114.554 0.138 0.000 2.838 135 T HA 0.382 4.733 4.350 0.001 0.000 0.292 135 T C 0.866 175.728 174.700 0.270 0.000 1.113 135 T CA -0.953 61.241 62.100 0.158 0.000 1.008 135 T CB 1.458 70.377 68.868 0.084 0.000 1.259 135 T HN 0.469 nan 8.240 nan 0.000 0.520 136 R N -0.024 120.611 120.500 0.225 0.000 2.159 136 R HA 0.031 4.372 4.340 0.001 0.000 0.237 136 R C 2.524 178.943 176.300 0.198 0.000 1.131 136 R CA 1.374 57.609 56.100 0.224 0.000 0.982 136 R CB -0.729 29.604 30.300 0.055 0.000 0.868 136 R HN 0.766 nan 8.270 nan 0.000 0.453 137 A N 0.259 123.161 122.820 0.137 0.000 2.015 137 A HA -0.086 4.235 4.320 0.001 0.000 0.219 137 A C 2.013 179.666 177.584 0.114 0.000 1.163 137 A CA 1.333 53.436 52.037 0.110 0.000 0.646 137 A CB -0.151 18.896 19.000 0.079 0.000 0.806 137 A HN 0.213 nan 8.150 nan 0.000 0.448 138 S N -0.831 114.917 115.700 0.081 0.000 2.428 138 S HA 0.116 4.586 4.470 0.001 0.000 0.230 138 S C 0.188 174.664 174.600 -0.208 0.000 1.014 138 S CA 0.464 58.633 58.200 -0.053 0.000 0.957 138 S CB -0.267 62.788 63.200 -0.242 0.000 0.784 138 S HN 0.453 nan 8.310 nan 0.000 0.499 139 F N 1.696 121.708 119.950 0.104 0.000 2.440 139 F HA 0.399 4.927 4.527 0.001 0.000 0.328 139 F C 0.406 176.286 175.800 0.133 0.000 1.070 139 F CA -1.694 56.370 58.000 0.106 0.000 1.011 139 F CB 0.538 39.605 39.000 0.111 0.000 1.226 139 F HN -0.123 nan 8.300 nan 0.000 0.491 140 D N 2.254 122.895 120.400 0.403 0.000 2.316 140 D HA 0.148 4.789 4.640 0.001 0.000 0.245 140 D C 0.487 177.018 176.300 0.385 0.000 1.171 140 D CA 0.038 54.219 54.000 0.301 0.000 0.856 140 D CB 0.946 41.902 40.800 0.260 0.000 1.090 140 D HN 0.529 nan 8.370 nan 0.000 0.476 141 L N 2.929 124.321 121.223 0.281 0.000 2.650 141 L HA 0.043 4.383 4.340 0.001 0.000 0.235 141 L C 0.827 177.925 176.870 0.380 0.000 1.149 141 L CA 0.412 55.422 54.840 0.283 0.000 0.887 141 L CB -0.081 42.017 42.059 0.065 0.000 1.021 141 L HN 0.259 nan 8.230 nan 0.000 0.441 142 T N 2.582 117.307 114.554 0.284 0.000 2.743 142 T HA 0.274 4.624 4.350 0.001 0.000 0.292 142 T C -2.241 172.487 174.700 0.047 0.000 0.972 142 T CA -1.210 60.979 62.100 0.148 0.000 0.967 142 T CB 1.302 70.225 68.868 0.092 0.000 0.926 142 T HN -0.038 nan 8.240 nan 0.000 0.459 143 P HA 0.071 nan 4.420 nan 0.000 0.268 143 P C 0.640 177.753 177.300 -0.312 0.000 1.205 143 P CA -0.388 62.273 63.100 -0.732 0.000 0.771 143 P CB 0.496 31.495 31.700 -1.168 0.000 0.858 144 F N 0.829 120.676 119.950 -0.171 0.000 2.502 144 F HA 0.119 4.647 4.527 0.001 0.000 0.298 144 F C 0.931 176.664 175.800 -0.112 0.000 1.111 144 F CA -0.703 57.244 58.000 -0.089 0.000 1.445 144 F CB -0.876 38.107 39.000 -0.028 0.000 1.081 144 F HN 0.323 nan 8.300 nan 0.000 0.558 145 c N -0.461 117.923 118.600 -0.360 0.000 3.171 145 c HA 0.746 5.316 4.570 0.001 0.000 0.336 145 c C -1.091 172.735 174.090 -0.440 0.000 1.198 145 c CA -0.984 55.146 56.329 -0.331 0.000 1.319 145 c CB 0.993 43.397 42.510 -0.177 0.000 1.682 145 c HN 0.606 nan 8.230 nan 0.000 0.497 146 Q N 0.935 120.371 119.800 -0.606 0.000 2.315 146 Q HA 0.772 5.112 4.340 0.001 0.000 0.273 146 Q C -2.170 173.391 176.000 -0.731 0.000 1.053 146 Q CA -0.385 55.129 55.803 -0.482 0.000 0.817 146 Q CB 1.848 30.404 28.738 -0.304 0.000 1.326 146 Q HN 0.748 nan 8.270 nan 0.000 0.423 147 F N 2.320 122.247 119.950 -0.038 0.000 2.507 147 F HA 0.479 5.006 4.527 -0.000 0.000 0.328 147 F C -0.264 175.605 175.800 0.116 0.000 1.136 147 F CA -0.893 57.131 58.000 0.040 0.000 0.930 147 F CB 1.695 40.703 39.000 0.013 0.000 1.166 147 F HN 0.381 nan 8.300 nan 0.000 0.436 148 N N 3.119 121.934 118.700 0.192 0.000 2.469 148 N HA 0.168 4.908 4.740 0.001 0.000 0.253 148 N C -0.331 175.276 175.510 0.162 0.000 0.970 148 N CA -0.342 52.786 53.050 0.130 0.000 0.940 148 N CB 1.648 40.162 38.487 0.045 0.000 1.128 148 N HN 0.574 nan 8.380 nan 0.000 0.503 149 D N 0.782 121.289 120.400 0.179 0.000 2.349 149 D HA 0.085 4.725 4.640 0.001 0.000 0.215 149 D C 1.302 177.663 176.300 0.102 0.000 1.016 149 D CA 0.294 54.398 54.000 0.174 0.000 0.870 149 D CB 0.003 40.949 40.800 0.243 0.000 0.917 149 D HN 0.817 nan 8.370 nan 0.000 0.524 150 G N 0.272 109.112 108.800 0.065 0.000 2.225 150 G HA2 -0.192 3.768 3.960 0.001 0.000 0.267 150 G HA3 -0.192 3.768 3.960 0.001 0.000 0.267 150 G C 1.162 176.083 174.900 0.035 0.000 1.024 150 G CA 0.562 45.686 45.100 0.040 0.000 0.784 150 G HN 0.838 nan 8.290 nan 0.000 0.507 151 G N -2.024 106.798 108.800 0.037 0.000 2.176 151 G HA2 0.190 4.150 3.960 0.001 0.000 0.253 151 G HA3 0.190 4.150 3.960 0.001 0.000 0.253 151 G C 0.905 175.839 174.900 0.056 0.000 0.979 151 G CA 1.096 46.216 45.100 0.034 0.000 0.641 151 G HN 2.302 nan 8.290 nan 0.000 0.530 152 A N 0.717 123.581 122.820 0.073 0.000 2.466 152 A HA 0.557 4.878 4.320 0.001 0.000 0.238 152 A C 0.804 178.448 177.584 0.100 0.000 1.074 152 A CA 0.116 52.199 52.037 0.077 0.000 0.774 152 A CB 0.217 19.265 19.000 0.080 0.000 1.015 152 A HN 0.661 nan 8.150 nan 0.000 0.498 153 I N 3.718 124.337 120.570 0.082 0.000 2.396 153 I HA 0.191 4.362 4.170 0.001 0.000 0.289 153 I C -1.559 174.612 176.117 0.090 0.000 1.056 153 I CA -1.708 59.647 61.300 0.091 0.000 1.365 153 I CB 0.256 38.291 38.000 0.059 0.000 1.407 153 I HN 0.515 nan 8.210 nan 0.000 0.509 154 P HA 0.287 nan 4.420 nan 0.000 0.276 154 P C -0.504 176.799 177.300 0.005 0.000 1.244 154 P CA -0.448 62.703 63.100 0.086 0.000 0.801 154 P CB 1.223 33.033 31.700 0.184 0.000 1.006 155 A N 1.383 124.167 122.820 -0.061 0.000 2.296 155 A HA 0.451 4.771 4.320 0.001 0.000 0.264 155 A C 1.684 179.205 177.584 -0.105 0.000 1.097 155 A CA 0.211 52.200 52.037 -0.080 0.000 0.811 155 A CB -0.477 18.458 19.000 -0.107 0.000 1.072 155 A HN 0.576 nan 8.150 nan 0.000 0.495 156 A N -0.823 121.942 122.820 -0.093 0.000 2.019 156 A HA -0.012 4.308 4.320 0.001 0.000 0.219 156 A C 1.172 178.666 177.584 -0.150 0.000 1.164 156 A CA 1.780 53.756 52.037 -0.102 0.000 0.644 156 A CB -0.274 18.681 19.000 -0.076 0.000 0.805 156 A HN 0.789 nan 8.150 nan 0.000 0.449 157 Q N -0.296 119.404 119.800 -0.167 0.000 2.340 157 Q HA 0.572 4.912 4.340 0.001 0.000 0.268 157 Q C -2.017 173.815 176.000 -0.279 0.000 1.031 157 Q CA -0.459 55.222 55.803 -0.204 0.000 0.804 157 Q CB 2.058 30.697 28.738 -0.165 0.000 1.286 157 Q HN 0.109 nan 8.270 nan 0.000 0.448 158 V N 2.894 122.585 119.914 -0.371 0.000 2.577 158 V HA 0.492 4.612 4.120 0.001 0.000 0.303 158 V C -0.664 175.070 176.094 -0.601 0.000 1.042 158 V CA -0.563 61.378 62.300 -0.599 0.000 0.872 158 V CB 2.121 33.349 31.823 -0.991 0.000 0.998 158 V HN 0.824 nan 8.190 nan 0.000 0.423 159 T N 3.719 117.891 114.554 -0.637 0.000 2.824 159 T HA 0.631 4.981 4.350 0.001 0.000 0.282 159 T C -0.916 173.368 174.700 -0.693 0.000 0.993 159 T CA -0.474 61.324 62.100 -0.504 0.000 0.967 159 T CB 0.978 69.671 68.868 -0.293 0.000 0.960 159 T HN 0.753 nan 8.240 nan 0.000 0.441 160 H N 1.138 120.048 119.070 -0.267 0.000 2.572 160 H HA 0.486 5.043 4.556 0.000 0.000 0.359 160 H C -0.377 174.882 175.328 -0.115 0.000 1.134 160 H CA -0.838 54.966 56.048 -0.407 0.000 1.187 160 H CB 1.593 31.034 29.762 -0.536 0.000 1.597 160 H HN 0.357 nan 8.280 nan 0.000 0.524 161 Q N 2.316 122.166 119.800 0.084 0.000 2.333 161 Q HA 0.513 4.853 4.340 0.001 0.000 0.268 161 Q C -1.172 174.991 176.000 0.273 0.000 1.007 161 Q CA -0.536 55.354 55.803 0.145 0.000 0.810 161 Q CB 1.696 30.472 28.738 0.063 0.000 1.264 161 Q HN 0.566 nan 8.270 nan 0.000 0.452 162 c N 1.373 120.161 118.600 0.313 0.000 3.236 162 c HA 0.507 5.077 4.570 0.001 0.000 0.312 162 c C -0.599 173.662 174.090 0.285 0.000 1.374 162 c CA -1.074 55.463 56.329 0.346 0.000 1.455 162 c CB 2.021 44.801 42.510 0.450 0.000 1.834 162 c HN 0.748 nan 8.230 nan 0.000 0.460 163 N N 0.967 119.797 118.700 0.216 0.000 2.425 163 N HA 0.555 5.296 4.740 0.001 0.000 0.268 163 N C -0.779 174.650 175.510 -0.134 0.000 0.991 163 N CA -0.220 52.866 53.050 0.060 0.000 0.931 163 N CB 0.617 39.125 38.487 0.035 0.000 1.130 163 N HN 0.509 nan 8.380 nan 0.000 0.493 164 I N 3.383 123.816 120.570 -0.228 0.000 2.496 164 I HA 0.162 4.332 4.170 0.001 0.000 0.285 164 I C -1.806 174.105 176.117 -0.343 0.000 1.080 164 I CA -1.698 59.288 61.300 -0.524 0.000 1.404 164 I CB 0.728 38.554 38.000 -0.290 0.000 1.403 164 I HN 0.226 nan 8.210 nan 0.000 0.539 165 P HA -0.116 nan 4.420 nan 0.000 0.261 165 P C 0.274 177.497 177.300 -0.128 0.000 1.165 165 P CA 0.266 63.255 63.100 -0.185 0.000 0.759 165 P CB 0.692 32.300 31.700 -0.153 0.000 0.772 166 A N 4.040 126.817 122.820 -0.071 0.000 2.070 166 A HA -0.180 4.141 4.320 0.001 0.000 0.220 166 A C 1.524 179.092 177.584 -0.026 0.000 1.159 166 A CA 1.736 53.748 52.037 -0.042 0.000 0.656 166 A CB -0.907 18.079 19.000 -0.022 0.000 0.800 166 A HN 0.623 nan 8.150 nan 0.000 0.453 167 D N -0.747 119.639 120.400 -0.024 0.000 2.363 167 D HA -0.031 4.610 4.640 0.001 0.000 0.226 167 D C 0.317 176.623 176.300 0.010 0.000 1.020 167 D CA 0.078 54.080 54.000 0.003 0.000 0.892 167 D CB -0.146 40.664 40.800 0.016 0.000 0.900 167 D HN 0.097 nan 8.370 nan 0.000 0.531 168 R N 0.624 121.099 120.500 -0.042 0.000 2.368 168 R HA 0.574 4.914 4.340 0.001 0.000 0.302 168 R C 0.071 176.410 176.300 0.064 0.000 1.002 168 R CA -0.440 55.617 56.100 -0.072 0.000 0.929 168 R CB 1.265 31.345 30.300 -0.368 0.000 1.073 168 R HN 0.243 nan 8.270 nan 0.000 0.464 169 S N -0.367 115.487 115.700 0.257 0.000 2.550 169 S HA 0.776 5.246 4.470 0.001 0.000 0.270 169 S C 0.099 174.876 174.600 0.296 0.000 1.145 169 S CA -0.018 58.316 58.200 0.225 0.000 0.852 169 S CB 2.239 65.519 63.200 0.133 0.000 1.119 169 S HN 0.994 nan 8.310 nan 0.000 0.465 170 G N 1.375 110.294 108.800 0.199 0.000 2.642 170 G HA2 -0.033 3.927 3.960 0.001 0.000 0.231 170 G HA3 -0.033 3.927 3.960 0.001 0.000 0.231 170 G C 0.017 175.011 174.900 0.156 0.000 1.338 170 G CA -0.236 44.942 45.100 0.131 0.000 0.883 170 G HN 2.028 nan 8.290 nan 0.000 0.570 171 S N 0.829 116.573 115.700 0.073 0.000 2.498 171 S HA 0.518 4.988 4.470 0.001 0.000 0.281 171 S C 0.153 174.863 174.600 0.183 0.000 1.265 171 S CA 0.352 58.645 58.200 0.154 0.000 1.071 171 S CB -0.268 63.014 63.200 0.135 0.000 0.894 171 S HN 0.769 nan 8.310 nan 0.000 0.491 172 H N 1.908 121.208 119.070 0.383 0.000 2.990 172 H HA 0.535 5.092 4.556 0.001 0.000 0.343 172 H C -1.243 174.043 175.328 -0.070 0.000 1.270 172 H CA -0.572 55.537 56.048 0.101 0.000 1.118 172 H CB 1.802 31.581 29.762 0.028 0.000 1.861 172 H HN 0.425 nan 8.280 nan 0.000 0.544 173 V N 2.651 122.429 119.914 -0.228 0.000 2.577 173 V HA 0.325 4.446 4.120 0.001 0.000 0.303 173 V C 0.065 176.245 176.094 0.144 0.000 1.042 173 V CA -0.537 61.722 62.300 -0.068 0.000 0.872 173 V CB 1.882 33.575 31.823 -0.216 0.000 0.998 173 V HN 0.437 nan 8.190 nan 0.000 0.423 174 I N 5.204 125.920 120.570 0.243 0.000 2.353 174 I HA 0.415 4.586 4.170 0.001 0.000 0.293 174 I C -0.712 175.581 176.117 0.294 0.000 0.992 174 I CA -0.645 60.864 61.300 0.348 0.000 1.268 174 I CB 1.727 39.966 38.000 0.398 0.000 1.387 174 I HN 0.390 nan 8.210 nan 0.000 0.478 175 L N 7.094 128.478 121.223 0.267 0.000 2.298 175 L HA 0.672 5.012 4.340 0.001 0.000 0.284 175 L C -0.210 176.728 176.870 0.113 0.000 1.013 175 L CA -0.138 54.757 54.840 0.092 0.000 0.824 175 L CB 1.185 43.076 42.059 -0.280 0.000 1.221 175 L HN 0.651 nan 8.230 nan 0.000 0.418 176 A N 5.243 128.108 122.820 0.075 0.000 2.276 176 A HA 0.780 5.100 4.320 0.001 0.000 0.316 176 A C -1.067 176.603 177.584 0.143 0.000 1.229 176 A CA -0.485 51.536 52.037 -0.027 0.000 0.851 176 A CB 0.997 20.048 19.000 0.084 0.000 1.165 176 A HN 0.511 nan 8.150 nan 0.000 0.513 177 V N 2.316 122.251 119.914 0.036 0.000 2.588 177 V HA 0.458 4.579 4.120 0.001 0.000 0.304 177 V C -1.140 174.932 176.094 -0.035 0.000 1.042 177 V CA -0.455 61.813 62.300 -0.054 0.000 0.877 177 V CB 1.770 33.511 31.823 -0.138 0.000 0.996 177 V HN 0.932 nan 8.190 nan 0.000 0.425 178 W N 4.467 125.547 121.300 -0.366 0.000 2.336 178 W HA 0.617 5.277 4.660 -0.000 0.000 0.315 178 W C -0.880 175.320 176.519 -0.532 0.000 1.016 178 W CA -1.463 55.475 57.345 -0.678 0.000 1.318 178 W CB 1.035 29.930 29.460 -0.941 0.000 1.247 178 W HN 0.549 nan 8.180 nan 0.000 0.414 179 D N 5.706 125.872 120.400 -0.390 0.000 2.280 179 D HA 0.222 4.862 4.640 0.001 0.000 0.243 179 D C 0.236 176.228 176.300 -0.513 0.000 1.129 179 D CA 0.032 53.787 54.000 -0.409 0.000 0.848 179 D CB 1.049 41.703 40.800 -0.244 0.000 1.107 179 D HN 0.061 nan 8.370 nan 0.000 0.471 180 I N 1.843 122.069 120.570 -0.573 0.000 2.472 180 I HA 0.342 4.512 4.170 0.001 0.000 0.290 180 I C 0.866 176.805 176.117 -0.297 0.000 1.016 180 I CA -1.121 59.868 61.300 -0.518 0.000 1.348 180 I CB 0.534 38.154 38.000 -0.633 0.000 1.417 180 I HN 0.295 nan 8.210 nan 0.000 0.521 181 A N 4.279 126.981 122.820 -0.196 0.000 2.388 181 A HA 0.282 4.603 4.320 0.001 0.000 0.257 181 A C 0.717 178.234 177.584 -0.112 0.000 1.095 181 A CA -0.137 51.827 52.037 -0.122 0.000 0.791 181 A CB -0.013 18.949 19.000 -0.064 0.000 1.029 181 A HN 0.893 nan 8.150 nan 0.000 0.489 182 D N -0.697 119.647 120.400 -0.092 0.000 3.067 182 D HA -0.174 4.467 4.640 0.001 0.000 0.216 182 D C 0.574 176.817 176.300 -0.095 0.000 1.162 182 D CA 2.190 56.144 54.000 -0.078 0.000 0.960 182 D CB -1.783 38.986 40.800 -0.052 0.000 1.129 182 D HN 1.041 nan 8.370 nan 0.000 0.408 183 T N -4.127 110.345 114.554 -0.137 0.000 2.942 183 T HA 0.718 5.069 4.350 0.001 0.000 0.289 183 T C 0.762 175.364 174.700 -0.164 0.000 1.044 183 T CA -0.137 61.871 62.100 -0.153 0.000 1.023 183 T CB 2.335 71.077 68.868 -0.210 0.000 1.123 183 T HN -0.006 nan 8.240 nan 0.000 0.512 184 A N 1.744 124.472 122.820 -0.152 0.000 2.327 184 A HA 0.319 4.640 4.320 0.001 0.000 0.228 184 A C 0.589 178.067 177.584 -0.177 0.000 1.275 184 A CA -0.523 51.431 52.037 -0.139 0.000 0.875 184 A CB -0.829 18.108 19.000 -0.105 0.000 0.925 184 A HN 0.740 nan 8.150 nan 0.000 0.493 185 N N -0.278 118.266 118.700 -0.260 0.000 2.432 185 N HA 0.758 5.498 4.740 0.001 0.000 0.292 185 N C -0.538 174.709 175.510 -0.439 0.000 1.193 185 N CA 0.128 52.966 53.050 -0.353 0.000 0.878 185 N CB 1.953 40.150 38.487 -0.483 0.000 1.252 185 N HN 0.236 nan 8.380 nan 0.000 0.520 186 A N 0.278 122.800 122.820 -0.498 0.000 2.606 186 A HA 0.728 5.048 4.320 0.001 0.000 0.293 186 A C -1.847 175.325 177.584 -0.687 0.000 1.082 186 A CA -0.607 51.096 52.037 -0.557 0.000 0.685 186 A CB 0.857 19.594 19.000 -0.438 0.000 1.284 186 A HN 0.441 nan 8.150 nan 0.000 0.408 187 F N 0.319 120.030 119.950 -0.397 0.000 2.469 187 F HA 0.649 5.176 4.527 0.000 0.000 0.332 187 F C -0.725 174.983 175.800 -0.152 0.000 1.103 187 F CA -0.107 57.858 58.000 -0.059 0.000 0.979 187 F CB 1.650 40.779 39.000 0.215 0.000 1.137 187 F HN 0.456 nan 8.300 nan 0.000 0.463 188 Y N 1.895 122.366 120.300 0.286 0.000 2.341 188 Y HA 0.480 5.031 4.550 0.001 0.000 0.338 188 Y C -0.325 175.695 175.900 0.201 0.000 0.965 188 Y CA -0.944 57.254 58.100 0.165 0.000 1.108 188 Y CB 1.580 40.021 38.460 -0.032 0.000 1.180 188 Y HN 0.365 nan 8.280 nan 0.000 0.458 189 Q N 2.710 122.659 119.800 0.247 0.000 2.464 189 Q HA 0.553 4.893 4.340 0.001 0.000 0.256 189 Q C -0.781 175.261 176.000 0.070 0.000 1.020 189 Q CA -0.603 55.271 55.803 0.119 0.000 0.716 189 Q CB 2.086 30.783 28.738 -0.068 0.000 1.230 189 Q HN 0.827 nan 8.270 nan 0.000 0.494 190 A N 3.824 126.673 122.820 0.047 0.000 2.401 190 A HA 0.648 4.969 4.320 0.001 0.000 0.259 190 A C -0.091 177.501 177.584 0.014 0.000 1.103 190 A CA -0.114 51.942 52.037 0.032 0.000 0.789 190 A CB 0.329 19.310 19.000 -0.032 0.000 1.035 190 A HN 0.694 nan 8.150 nan 0.000 0.491 191 I N 2.280 122.895 120.570 0.075 0.000 2.447 191 I HA 0.226 4.396 4.170 0.001 0.000 0.287 191 I C -0.961 175.222 176.117 0.110 0.000 1.023 191 I CA -0.565 60.794 61.300 0.098 0.000 1.083 191 I CB 2.048 40.159 38.000 0.184 0.000 1.245 191 I HN 0.590 nan 8.210 nan 0.000 0.434 192 D N 7.036 127.492 120.400 0.094 0.000 2.280 192 D HA 0.385 5.025 4.640 0.001 0.000 0.243 192 D C -0.246 176.153 176.300 0.164 0.000 1.129 192 D CA 0.044 54.132 54.000 0.147 0.000 0.848 192 D CB 2.478 43.391 40.800 0.189 0.000 1.107 192 D HN 0.312 nan 8.370 nan 0.000 0.471 193 V N 0.387 120.413 119.914 0.187 0.000 3.102 193 V HA 0.637 4.758 4.120 0.001 0.000 0.312 193 V C -0.784 175.424 176.094 0.190 0.000 1.135 193 V CA -1.068 61.337 62.300 0.175 0.000 1.022 193 V CB 2.332 34.261 31.823 0.178 0.000 1.056 193 V HN 0.379 nan 8.190 nan 0.000 0.436 194 N N 1.479 120.271 118.700 0.153 0.000 2.576 194 N HA 0.576 5.317 4.740 0.001 0.000 0.269 194 N C -1.205 174.381 175.510 0.127 0.000 1.058 194 N CA -0.417 52.719 53.050 0.143 0.000 0.860 194 N CB 1.034 39.585 38.487 0.106 0.000 1.249 194 N HN 0.896 nan 8.380 nan 0.000 0.525 195 L N 1.407 122.727 121.223 0.161 0.000 2.399 195 L HA 0.555 4.895 4.340 0.001 0.000 0.266 195 L C 0.176 177.101 176.870 0.092 0.000 1.114 195 L CA -0.515 54.397 54.840 0.120 0.000 0.804 195 L CB 1.446 43.584 42.059 0.133 0.000 1.146 195 L HN 0.448 nan 8.230 nan 0.000 0.451 196 S N 0.797 116.532 115.700 0.058 0.000 2.513 196 S HA 0.958 5.428 4.470 0.001 0.000 0.299 196 S C -0.233 174.387 174.600 0.032 0.000 1.087 196 S CA -0.616 57.610 58.200 0.044 0.000 1.012 196 S CB 1.996 65.215 63.200 0.031 0.000 1.044 196 S HN 0.651 nan 8.310 nan 0.000 0.485 197 K N 0.000 120.419 120.400 0.031 0.000 2.780 197 K HA 0.000 4.320 4.320 0.001 0.000 0.191 197 K CA 0.000 nan 56.287 nan 0.000 0.838 197 K CB 0.000 nan 32.500 nan 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543