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 3cc7_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.026 19.000 0.042 0.000 0.831 2 R N 0.697 121.229 120.500 0.054 0.000 2.698 2 R HA 0.362 4.702 4.340 0.000 0.000 0.266 2 R C 0.666 177.029 176.300 0.105 0.000 1.026 2 R CA 0.768 56.900 56.100 0.053 0.000 1.102 2 R CB 0.356 30.666 30.300 0.016 0.000 0.978 2 R HN 0.884 nan 8.270 nan 0.000 0.436 3 S N 1.055 116.818 115.700 0.105 0.000 2.632 3 S HA 0.289 4.759 4.470 0.000 0.000 0.271 3 S C 1.131 175.824 174.600 0.155 0.000 1.260 3 S CA -0.393 57.882 58.200 0.126 0.000 1.010 3 S CB 1.877 65.216 63.200 0.233 0.000 0.965 3 S HN 0.680 nan 8.310 nan 0.000 0.534 4 A N 1.179 123.991 122.820 -0.014 0.000 1.972 4 A HA 0.014 4.334 4.320 0.000 0.000 0.219 4 A C 1.715 179.346 177.584 0.080 0.000 1.169 4 A CA 1.174 53.211 52.037 -0.001 0.000 0.635 4 A CB -1.334 17.518 19.000 -0.247 0.000 0.810 4 A HN 0.938 nan 8.150 nan 0.000 0.446 5 Y N 1.109 121.487 120.300 0.130 0.000 2.165 5 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 5 Y C 3.061 179.009 175.900 0.079 0.000 1.155 5 Y CA 1.428 59.578 58.100 0.083 0.000 1.164 5 Y CB -0.452 38.032 38.460 0.039 0.000 0.978 5 Y HN 0.488 nan 8.280 nan 0.000 0.513 6 S N -0.570 115.255 115.700 0.207 0.000 2.440 6 S HA -0.262 4.208 4.470 0.000 0.000 0.238 6 S C 1.525 176.095 174.600 -0.049 0.000 1.010 6 S CA 1.272 59.489 58.200 0.029 0.000 0.972 6 S CB -0.942 62.205 63.200 -0.088 0.000 0.774 6 S HN 0.537 nan 8.310 nan 0.000 0.501 7 Y N 1.226 121.566 120.300 0.068 0.000 2.337 7 Y HA 0.282 4.832 4.550 0.000 0.000 0.293 7 Y C 2.203 178.156 175.900 0.089 0.000 1.123 7 Y CA 0.672 58.806 58.100 0.057 0.000 1.201 7 Y CB -0.260 38.217 38.460 0.028 0.000 1.011 7 Y HN 0.265 nan 8.280 nan 0.000 0.545 8 I N -0.378 120.347 120.570 0.260 0.000 2.286 8 I HA -0.249 3.921 4.170 0.000 0.000 0.245 8 I C 2.588 178.869 176.117 0.273 0.000 1.104 8 I CA 1.163 62.619 61.300 0.260 0.000 1.397 8 I CB -0.331 37.792 38.000 0.206 0.000 1.072 8 I HN 0.080 nan 8.210 nan 0.000 0.417 9 R N 1.276 121.878 120.500 0.170 0.000 2.073 9 R HA -0.243 4.097 4.340 0.000 0.000 0.234 9 R C 1.884 178.268 176.300 0.139 0.000 1.134 9 R CA 2.368 58.545 56.100 0.127 0.000 0.952 9 R CB -0.289 30.046 30.300 0.057 0.000 0.850 9 R HN 0.262 nan 8.270 nan 0.000 0.433 10 D N -0.504 119.946 120.400 0.084 0.000 2.144 10 D HA -0.079 4.561 4.640 0.000 0.000 0.200 10 D C 1.738 178.081 176.300 0.073 0.000 0.978 10 D CA 1.348 55.377 54.000 0.048 0.000 0.833 10 D CB 0.057 40.842 40.800 -0.026 0.000 0.961 10 D HN 0.431 nan 8.370 nan 0.000 0.470 11 A N -0.350 122.535 122.820 0.109 0.000 1.902 11 A HA -0.137 4.183 4.320 0.000 0.000 0.217 11 A C 1.697 179.249 177.584 -0.054 0.000 1.181 11 A CA 0.939 52.995 52.037 0.032 0.000 0.623 11 A CB -1.151 17.880 19.000 0.052 0.000 0.818 11 A HN 0.439 nan 8.150 nan 0.000 0.443 12 W N 0.363 121.680 121.300 0.027 0.000 2.961 12 W HA 0.107 4.767 4.660 -0.000 0.000 0.240 12 W C 1.804 178.339 176.519 0.026 0.000 1.305 12 W CA 0.823 58.185 57.345 0.029 0.000 1.465 12 W CB 0.140 29.613 29.460 0.022 0.000 1.135 12 W HN 0.283 nan 8.180 nan 0.000 0.688 13 K N -0.037 120.453 120.400 0.150 0.000 2.365 13 K HA -0.028 4.292 4.320 0.000 0.000 0.199 13 K C 0.256 176.886 176.600 0.050 0.000 1.045 13 K CA 0.704 57.051 56.287 0.099 0.000 0.962 13 K CB -0.044 32.493 32.500 0.062 0.000 0.759 13 K HN 0.010 nan 8.250 nan 0.000 0.469 14 N N 0.595 119.291 118.700 -0.006 0.000 2.722 14 N HA 0.079 4.819 4.740 0.000 0.000 0.242 14 N C -2.478 172.950 175.510 -0.136 0.000 1.398 14 N CA -0.752 52.271 53.050 -0.045 0.000 0.755 14 N CB 1.556 40.020 38.487 -0.038 0.000 1.268 14 N HN -0.049 nan 8.380 nan 0.000 0.522 15 P HA -0.025 nan 4.420 nan 0.000 0.236 15 P C 0.970 178.139 177.300 -0.218 0.000 1.172 15 P CA 0.742 63.627 63.100 -0.359 0.000 0.759 15 P CB 0.163 31.656 31.700 -0.346 0.000 0.843 16 G N -1.350 107.376 108.800 -0.123 0.000 3.192 16 G HA2 0.072 4.032 3.960 0.000 0.000 0.239 16 G HA3 0.072 4.032 3.960 0.000 0.000 0.239 16 G C -0.070 174.782 174.900 -0.080 0.000 1.084 16 G CA -0.064 44.988 45.100 -0.080 0.000 0.784 16 G HN 0.154 nan 8.290 nan 0.000 0.540 17 D N -0.277 120.065 120.400 -0.095 0.000 2.350 17 D HA 0.529 5.169 4.640 0.000 0.000 0.238 17 D C 0.978 177.222 176.300 -0.092 0.000 0.989 17 D CA 0.627 54.579 54.000 -0.080 0.000 0.921 17 D CB 1.798 42.562 40.800 -0.059 0.000 1.297 17 D HN 0.277 nan 8.370 nan 0.000 0.490 18 G N 0.789 109.544 108.800 -0.074 0.000 2.598 18 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 18 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 18 G C 0.868 175.720 174.900 -0.081 0.000 1.289 18 G CA 0.465 45.523 45.100 -0.069 0.000 0.926 18 G HN 0.550 nan 8.290 nan 0.000 0.567 19 Q N -1.025 118.734 119.800 -0.069 0.000 2.112 19 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 19 Q C 2.788 178.735 176.000 -0.088 0.000 0.987 19 Q CA 1.746 57.510 55.803 -0.065 0.000 0.858 19 Q CB -0.196 28.516 28.738 -0.043 0.000 0.905 19 Q HN 0.521 nan 8.270 nan 0.000 0.420 20 L N 0.829 121.973 121.223 -0.132 0.000 2.079 20 L HA -0.171 4.169 4.340 0.000 0.000 0.210 20 L C 2.139 178.888 176.870 -0.202 0.000 1.081 20 L CA 2.030 56.739 54.840 -0.217 0.000 0.752 20 L CB -0.900 40.920 42.059 -0.397 0.000 0.896 20 L HN 0.143 nan 8.230 nan 0.000 0.433 21 A N -0.869 121.857 122.820 -0.157 0.000 1.858 21 A HA -0.277 4.043 4.320 0.000 0.000 0.216 21 A C 2.342 179.892 177.584 -0.057 0.000 1.190 21 A CA 1.815 53.785 52.037 -0.112 0.000 0.617 21 A CB -0.761 18.179 19.000 -0.100 0.000 0.827 21 A HN 0.590 nan 8.150 nan 0.000 0.443 22 E N -0.378 119.783 120.200 -0.064 0.000 2.058 22 E HA -0.181 4.169 4.350 0.000 0.000 0.194 22 E C 2.017 178.640 176.600 0.040 0.000 0.997 22 E CA 1.092 57.476 56.400 -0.027 0.000 0.801 22 E CB -0.207 29.458 29.700 -0.059 0.000 0.746 22 E HN 0.599 nan 8.360 nan 0.000 0.450 23 L N 0.645 121.852 121.223 -0.027 0.000 2.012 23 L HA -0.260 4.080 4.340 0.000 0.000 0.210 23 L C 2.800 179.602 176.870 -0.113 0.000 1.073 23 L CA 1.264 56.074 54.840 -0.050 0.000 0.748 23 L CB -0.283 41.742 42.059 -0.057 0.000 0.891 23 L HN 0.264 nan 8.230 nan 0.000 0.431 24 Q N -1.228 118.492 119.800 -0.133 0.000 2.084 24 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 24 Q C 1.836 177.725 176.000 -0.185 0.000 0.978 24 Q CA 1.984 57.656 55.803 -0.219 0.000 0.844 24 Q CB -0.613 28.033 28.738 -0.154 0.000 0.898 24 Q HN 0.632 nan 8.270 nan 0.000 0.426 25 W N 1.832 123.006 121.300 -0.210 0.000 2.350 25 W HA -0.209 4.451 4.660 -0.000 0.000 0.289 25 W C 1.912 178.317 176.519 -0.189 0.000 1.215 25 W CA 1.631 58.879 57.345 -0.163 0.000 1.236 25 W CB 0.132 29.526 29.460 -0.110 0.000 1.130 25 W HN 0.225 nan 8.180 nan 0.000 0.541 26 Q N -0.403 119.373 119.800 -0.041 0.000 2.061 26 Q HA -0.092 4.248 4.340 0.000 0.000 0.195 26 Q C 2.293 178.060 176.000 -0.388 0.000 0.967 26 Q CA 1.441 57.127 55.803 -0.194 0.000 0.829 26 Q CB -0.314 28.418 28.738 -0.011 0.000 0.900 26 Q HN 0.231 nan 8.270 nan 0.000 0.450 27 R N 0.738 120.943 120.500 -0.492 0.000 2.073 27 R HA -0.152 4.188 4.340 0.000 0.000 0.234 27 R C 2.267 177.868 176.300 -1.166 0.000 1.134 27 R CA 1.462 57.063 56.100 -0.832 0.000 0.952 27 R CB -0.200 29.413 30.300 -1.144 0.000 0.850 27 R HN 0.296 nan 8.270 nan 0.000 0.433 28 Q N 0.519 119.660 119.800 -1.098 0.000 2.248 28 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 28 Q C 2.100 177.847 176.000 -0.422 0.000 0.984 28 Q CA 1.484 56.782 55.803 -0.842 0.000 0.875 28 Q CB -0.054 28.382 28.738 -0.503 0.000 0.910 28 Q HN 0.503 nan 8.270 nan 0.000 0.433 29 Q N 0.258 119.800 119.800 -0.431 0.000 2.124 29 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 29 Q C 1.643 177.545 176.000 -0.165 0.000 0.977 29 Q CA 1.207 56.833 55.803 -0.294 0.000 0.850 29 Q CB 0.072 28.573 28.738 -0.395 0.000 0.901 29 Q HN 0.457 nan 8.270 nan 0.000 0.429 30 E N -0.570 119.513 120.200 -0.195 0.000 2.158 30 E HA -0.129 4.221 4.350 0.000 0.000 0.191 30 E C 1.604 178.276 176.600 0.121 0.000 0.982 30 E CA 0.468 56.841 56.400 -0.044 0.000 0.823 30 E CB 0.056 29.730 29.700 -0.044 0.000 0.766 30 E HN 0.400 nan 8.360 nan 0.000 0.468 31 W N 1.335 122.526 121.300 -0.182 0.000 2.388 31 W HA -0.032 4.628 4.660 -0.000 0.000 0.294 31 W C 1.932 178.510 176.519 0.098 0.000 1.212 31 W CA 0.515 57.744 57.345 -0.192 0.000 1.271 31 W CB -0.611 28.397 29.460 -0.753 0.000 1.126 31 W HN 0.024 nan 8.180 nan 0.000 0.535 32 R N 0.028 120.742 120.500 0.357 0.000 2.237 32 R HA -0.089 4.251 4.340 0.000 0.000 0.219 32 R C 1.341 177.769 176.300 0.213 0.000 1.080 32 R CA 1.008 57.326 56.100 0.364 0.000 0.995 32 R CB -0.286 30.167 30.300 0.255 0.000 0.875 32 R HN 0.117 nan 8.270 nan 0.000 0.462 33 N N 0.354 119.148 118.700 0.156 0.000 2.254 33 N HA 0.020 4.760 4.740 0.000 0.000 0.190 33 N C -0.090 175.483 175.510 0.106 0.000 1.107 33 N CA 0.321 53.432 53.050 0.103 0.000 0.869 33 N CB 0.542 39.065 38.487 0.060 0.000 0.983 33 N HN 0.328 nan 8.380 nan 0.000 0.487 34 E N -0.139 120.148 120.200 0.145 0.000 2.385 34 E HA 0.369 4.719 4.350 0.000 0.000 0.254 34 E C 0.845 177.512 176.600 0.111 0.000 1.228 34 E CA -0.607 55.863 56.400 0.118 0.000 0.956 34 E CB 0.747 30.518 29.700 0.119 0.000 1.116 34 E HN 0.066 nan 8.360 nan 0.000 0.507 35 G N -0.417 108.429 108.800 0.077 0.000 2.485 35 G HA2 0.219 4.179 3.960 0.000 0.000 0.260 35 G HA3 0.219 4.179 3.960 0.000 0.000 0.260 35 G C 0.610 175.552 174.900 0.069 0.000 1.459 35 G CA 0.334 45.469 45.100 0.059 0.000 1.060 35 G HN 0.508 nan 8.290 nan 0.000 0.546 36 A N -1.810 121.032 122.820 0.037 0.000 1.878 36 A HA 0.412 4.732 4.320 0.000 0.000 0.213 36 A C 0.722 178.324 177.584 0.030 0.000 1.192 36 A CA 1.047 53.100 52.037 0.027 0.000 0.619 36 A CB -0.179 18.823 19.000 0.003 0.000 0.837 36 A HN 0.570 nan 8.150 nan 0.000 0.446 37 V N 1.667 121.590 119.914 0.015 0.000 2.444 37 V HA 0.413 4.533 4.120 0.000 0.000 0.294 37 V C -1.259 174.853 176.094 0.029 0.000 1.022 37 V CA -0.716 61.598 62.300 0.023 0.000 0.850 37 V CB 1.513 33.337 31.823 0.001 0.000 0.992 37 V HN 0.368 nan 8.190 nan 0.000 0.426 38 E N 3.778 124.000 120.200 0.037 0.000 2.216 38 E HA 0.349 4.699 4.350 0.000 0.000 0.260 38 E C -0.394 176.243 176.600 0.062 0.000 0.880 38 E CA -0.719 55.702 56.400 0.036 0.000 0.765 38 E CB 2.507 32.203 29.700 -0.008 0.000 1.174 38 E HN 0.622 nan 8.360 nan 0.000 0.417 39 R N 3.713 124.292 120.500 0.132 0.000 2.590 39 R HA 0.311 4.651 4.340 0.000 0.000 0.274 39 R C 0.107 176.439 176.300 0.054 0.000 1.061 39 R CA -0.003 56.178 56.100 0.135 0.000 1.081 39 R CB 0.298 30.725 30.300 0.213 0.000 0.984 39 R HN 0.588 nan 8.270 nan 0.000 0.448 40 I N 0.344 120.926 120.570 0.021 0.000 2.647 40 I HA 0.306 4.476 4.170 0.000 0.000 0.295 40 I C 0.265 176.398 176.117 0.026 0.000 1.078 40 I CA -0.956 60.354 61.300 0.016 0.000 1.048 40 I CB 2.531 40.524 38.000 -0.012 0.000 1.239 40 I HN 0.682 nan 8.210 nan 0.000 0.421 41 E N 2.820 123.043 120.200 0.039 0.000 2.077 41 E HA -0.040 4.310 4.350 0.000 0.000 0.193 41 E C 0.011 176.650 176.600 0.066 0.000 0.989 41 E CA 1.155 57.584 56.400 0.049 0.000 0.800 41 E CB 0.195 29.924 29.700 0.048 0.000 0.746 41 E HN 0.461 nan 8.360 nan 0.000 0.452 42 R N 0.308 120.838 120.500 0.050 0.000 2.744 42 R HA 0.386 4.726 4.340 0.000 0.000 0.279 42 R C -2.672 173.617 176.300 -0.019 0.000 0.977 42 R CA -2.508 53.612 56.100 0.035 0.000 0.906 42 R CB 0.972 31.299 30.300 0.046 0.000 1.197 42 R HN -0.091 nan 8.270 nan 0.000 0.463 43 P HA 0.162 nan 4.420 nan 0.000 0.271 43 P C 0.389 177.666 177.300 -0.037 0.000 1.216 43 P CA -0.026 63.008 63.100 -0.110 0.000 0.776 43 P CB 0.659 32.156 31.700 -0.338 0.000 0.881 44 T N 1.601 116.178 114.554 0.038 0.000 2.951 44 T HA -0.028 4.322 4.350 0.000 0.000 0.268 44 T C 0.598 175.270 174.700 -0.047 0.000 1.073 44 T CA 1.138 63.284 62.100 0.076 0.000 1.134 44 T CB -0.181 68.799 68.868 0.185 0.000 0.884 44 T HN 0.335 nan 8.240 nan 0.000 0.479 45 R N 0.966 121.314 120.500 -0.253 0.000 2.443 45 R HA 0.401 4.741 4.340 0.000 0.000 0.287 45 R C 0.660 176.705 176.300 -0.426 0.000 1.425 45 R CA -0.231 55.585 56.100 -0.474 0.000 1.300 45 R CB 0.651 30.380 30.300 -0.951 0.000 1.129 45 R HN 0.170 nan 8.270 nan 0.000 0.577 46 L N 2.086 123.187 121.223 -0.204 0.000 2.012 46 L HA -0.278 4.062 4.340 0.000 0.000 0.210 46 L C 2.071 178.831 176.870 -0.183 0.000 1.073 46 L CA 2.019 56.765 54.840 -0.157 0.000 0.748 46 L CB -0.131 41.967 42.059 0.064 0.000 0.891 46 L HN 0.704 nan 8.230 nan 0.000 0.431 47 D N -0.213 120.122 120.400 -0.107 0.000 2.104 47 D HA -0.318 4.322 4.640 0.000 0.000 0.194 47 D C 1.967 178.126 176.300 -0.235 0.000 0.994 47 D CA 1.576 55.492 54.000 -0.140 0.000 0.830 47 D CB -0.246 40.541 40.800 -0.021 0.000 0.959 47 D HN 0.129 nan 8.370 nan 0.000 0.452 48 K N 1.237 121.430 120.400 -0.345 0.000 2.026 48 K HA -0.013 4.307 4.320 0.000 0.000 0.208 48 K C 2.265 178.645 176.600 -0.366 0.000 1.048 48 K CA 1.826 57.859 56.287 -0.423 0.000 0.929 48 K CB -0.750 31.296 32.500 -0.758 0.000 0.713 48 K HN 0.183 nan 8.250 nan 0.000 0.439 49 A N 1.034 123.583 122.820 -0.451 0.000 1.851 49 A HA -0.224 4.096 4.320 0.000 0.000 0.216 49 A C 2.168 179.736 177.584 -0.028 0.000 1.195 49 A CA 2.076 53.981 52.037 -0.220 0.000 0.622 49 A CB -0.647 18.065 19.000 -0.480 0.000 0.831 49 A HN 0.376 nan 8.150 nan 0.000 0.444 50 R N -0.770 119.691 120.500 -0.065 0.000 2.091 50 R HA -0.112 4.228 4.340 0.000 0.000 0.238 50 R C 2.603 178.876 176.300 -0.045 0.000 1.136 50 R CA 1.455 57.557 56.100 0.003 0.000 0.959 50 R CB -0.518 29.689 30.300 -0.155 0.000 0.856 50 R HN 0.543 nan 8.270 nan 0.000 0.437 51 S N 0.687 116.327 115.700 -0.101 0.000 2.419 51 S HA -0.157 4.313 4.470 0.000 0.000 0.233 51 S C 1.679 176.266 174.600 -0.021 0.000 1.016 51 S CA 1.258 59.413 58.200 -0.074 0.000 0.974 51 S CB 0.055 63.199 63.200 -0.094 0.000 0.786 51 S HN 0.351 nan 8.310 nan 0.000 0.492 52 Q N -0.890 118.913 119.800 0.005 0.000 2.403 52 Q HA 0.253 4.593 4.340 0.000 0.000 0.203 52 Q C 1.252 177.309 176.000 0.093 0.000 0.932 52 Q CA 0.448 56.284 55.803 0.055 0.000 0.945 52 Q CB 0.522 29.312 28.738 0.085 0.000 1.045 52 Q HN 0.681 nan 8.270 nan 0.000 0.511 53 G N 0.252 109.107 108.800 0.092 0.000 2.205 53 G HA2 -0.276 3.684 3.960 0.000 0.000 0.180 53 G HA3 -0.276 3.684 3.960 0.000 0.000 0.180 53 G C -0.290 174.669 174.900 0.097 0.000 1.004 53 G CA -0.389 44.773 45.100 0.104 0.000 0.670 53 G HN 0.386 nan 8.290 nan 0.000 0.496 54 Y N 2.059 122.353 120.300 -0.010 0.000 2.457 54 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 54 Y C 0.351 176.229 175.900 -0.037 0.000 1.240 54 Y CA 0.540 58.626 58.100 -0.024 0.000 1.437 54 Y CB 0.578 39.029 38.460 -0.016 0.000 1.328 54 Y HN 0.111 nan 8.280 nan 0.000 0.588 55 K N 3.676 123.536 120.400 -0.900 0.000 2.525 55 K HA 0.560 4.880 4.320 0.000 0.000 0.254 55 K C -1.525 174.549 176.600 -0.876 0.000 0.934 55 K CA -0.883 55.026 56.287 -0.630 0.000 0.802 55 K CB 1.913 34.220 32.500 -0.322 0.000 1.295 55 K HN 0.705 nan 8.250 nan 0.000 0.433 56 A N 3.436 125.994 122.820 -0.436 0.000 2.797 56 A HA 0.210 4.530 4.320 0.000 0.000 0.296 56 A C -0.246 177.219 177.584 -0.198 0.000 1.580 56 A CA 0.524 52.422 52.037 -0.232 0.000 1.277 56 A CB -0.385 18.608 19.000 -0.010 0.000 1.101 56 A HN 0.666 nan 8.150 nan 0.000 0.562 57 K N 1.574 121.823 120.400 -0.251 0.000 2.575 57 K HA 0.294 4.614 4.320 0.000 0.000 0.279 57 K C -0.914 175.547 176.600 -0.231 0.000 0.969 57 K CA -0.658 55.504 56.287 -0.208 0.000 0.868 57 K CB 1.122 33.492 32.500 -0.216 0.000 1.457 57 K HN 0.645 nan 8.250 nan 0.000 0.426 58 Q N 0.579 120.224 119.800 -0.259 0.000 2.311 58 Q HA 0.244 4.584 4.340 0.000 0.000 0.272 58 Q C 0.589 176.310 176.000 -0.464 0.000 1.012 58 Q CA 1.324 56.908 55.803 -0.365 0.000 0.891 58 Q CB 0.792 29.222 28.738 -0.513 0.000 1.201 58 Q HN 0.936 nan 8.270 nan 0.000 0.391 59 G N 1.349 109.956 108.800 -0.321 0.000 2.179 59 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 59 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 59 G C -0.086 174.701 174.900 -0.188 0.000 0.990 59 G CA -0.244 44.721 45.100 -0.226 0.000 0.646 59 G HN 0.480 nan 8.290 nan 0.000 0.517 60 V N 1.619 121.411 119.914 -0.203 0.000 2.347 60 V HA 0.737 4.857 4.120 0.000 0.000 0.280 60 V C 0.100 176.116 176.094 -0.130 0.000 1.021 60 V CA -0.527 61.660 62.300 -0.190 0.000 0.847 60 V CB 1.316 32.964 31.823 -0.292 0.000 0.990 60 V HN 0.285 nan 8.190 nan 0.000 0.444 61 I N 4.951 125.440 120.570 -0.134 0.000 2.846 61 I HA 0.676 4.846 4.170 0.000 0.000 0.307 61 I C -0.333 175.716 176.117 -0.112 0.000 1.053 61 I CA -0.542 60.665 61.300 -0.155 0.000 1.050 61 I CB 2.343 40.138 38.000 -0.341 0.000 1.239 61 I HN 0.284 nan 8.210 nan 0.000 0.439 62 V N 2.903 122.764 119.914 -0.089 0.000 2.841 62 V HA 0.943 5.063 4.120 0.000 0.000 0.310 62 V C -0.723 175.316 176.094 -0.091 0.000 1.090 62 V CA -0.693 61.564 62.300 -0.071 0.000 0.930 62 V CB 1.743 33.560 31.823 -0.010 0.000 1.014 62 V HN 0.874 nan 8.190 nan 0.000 0.425 63 A N 3.605 126.371 122.820 -0.091 0.000 2.488 63 A HA 0.822 5.142 4.320 0.000 0.000 0.298 63 A C -0.837 176.697 177.584 -0.082 0.000 1.044 63 A CA -0.758 51.264 52.037 -0.024 0.000 0.693 63 A CB 1.727 20.806 19.000 0.132 0.000 1.272 63 A HN 0.818 nan 8.150 nan 0.000 0.402 64 R N 1.782 122.217 120.500 -0.108 0.000 2.265 64 R HA 0.634 4.974 4.340 0.000 0.000 0.319 64 R C -1.506 174.762 176.300 -0.053 0.000 1.006 64 R CA -0.178 55.818 56.100 -0.174 0.000 0.880 64 R CB 0.946 31.017 30.300 -0.381 0.000 1.077 64 R HN 0.493 nan 8.270 nan 0.000 0.454 65 V N 3.664 123.578 119.914 0.000 0.000 2.540 65 V HA 0.339 4.459 4.120 0.000 0.000 0.302 65 V C -0.453 175.684 176.094 0.072 0.000 1.035 65 V CA -0.778 61.547 62.300 0.042 0.000 0.873 65 V CB 1.836 33.668 31.823 0.015 0.000 0.992 65 V HN 0.943 nan 8.190 nan 0.000 0.428 66 S N 4.011 119.722 115.700 0.020 0.000 2.454 66 S HA 0.865 5.335 4.470 0.000 0.000 0.306 66 S C -0.879 173.624 174.600 -0.161 0.000 1.100 66 S CA -0.603 57.479 58.200 -0.196 0.000 1.087 66 S CB 1.720 64.668 63.200 -0.419 0.000 1.019 66 S HN 0.452 nan 8.310 nan 0.000 0.480 67 V N 3.706 123.514 119.914 -0.176 0.000 2.769 67 V HA 0.618 4.738 4.120 0.000 0.000 0.312 67 V C 0.208 176.214 176.094 -0.148 0.000 1.061 67 V CA -1.183 61.048 62.300 -0.116 0.000 0.931 67 V CB 1.939 33.725 31.823 -0.062 0.000 1.010 67 V HN 1.082 nan 8.190 nan 0.000 0.433 68 R N 2.877 123.313 120.500 -0.106 0.000 2.643 68 R HA 0.264 4.604 4.340 0.000 0.000 0.270 68 R C -0.456 175.800 176.300 -0.073 0.000 1.061 68 R CA -0.073 55.969 56.100 -0.097 0.000 1.107 68 R CB 0.088 30.351 30.300 -0.063 0.000 0.999 68 R HN 0.672 nan 8.270 nan 0.000 0.460 69 K N 0.701 121.059 120.400 -0.069 0.000 2.107 69 K HA 0.500 4.820 4.320 0.000 0.000 0.251 69 K C 0.112 176.700 176.600 -0.021 0.000 1.012 69 K CA 0.459 56.723 56.287 -0.038 0.000 0.920 69 K CB 0.715 33.195 32.500 -0.033 0.000 1.033 69 K HN 0.938 nan 8.250 nan 0.000 0.478 70 G N 0.199 108.995 108.800 -0.007 0.000 2.631 70 G HA2 -0.208 3.752 3.960 0.000 0.000 0.504 70 G HA3 -0.208 3.752 3.960 0.000 0.000 0.504 70 G C -0.177 174.723 174.900 -0.000 0.000 1.306 70 G CA -0.364 44.735 45.100 -0.002 0.000 0.897 70 G HN 0.705 nan 8.290 nan 0.000 0.520 71 S N -0.113 115.588 115.700 0.002 0.000 2.602 71 S HA 0.738 5.208 4.470 0.000 0.000 0.257 71 S C 1.118 175.719 174.600 0.001 0.000 1.250 71 S CA 0.812 59.014 58.200 0.003 0.000 0.986 71 S CB 0.601 63.805 63.200 0.006 0.000 1.040 71 S HN 2.471 nan 8.310 nan 0.000 0.562 72 A N 0.205 123.026 122.820 0.003 0.000 2.462 72 A HA 0.474 4.794 4.320 0.000 0.000 0.243 72 A C 0.156 177.741 177.584 0.002 0.000 1.076 72 A CA -0.428 51.610 52.037 0.002 0.000 0.773 72 A CB -0.330 18.674 19.000 0.005 0.000 1.010 72 A HN 0.651 nan 8.150 nan 0.000 0.493 73 R N 1.659 122.158 120.500 -0.001 0.000 2.608 73 R HA 0.227 4.567 4.340 0.000 0.000 0.277 73 R C -0.133 176.168 176.300 0.001 0.000 1.341 73 R CA 0.383 56.482 56.100 -0.002 0.000 1.199 73 R CB -0.011 30.286 30.300 -0.005 0.000 1.156 73 R HN 0.644 nan 8.270 nan 0.000 0.558 74 K N 1.855 122.257 120.400 0.004 0.000 2.182 74 K HA 0.373 4.693 4.320 0.000 0.000 0.262 74 K C -0.339 176.265 176.600 0.006 0.000 0.957 74 K CA -0.783 55.509 56.287 0.008 0.000 0.842 74 K CB 1.188 33.697 32.500 0.015 0.000 1.099 74 K HN 0.338 nan 8.250 nan 0.000 0.438 75 R N 2.831 123.335 120.500 0.006 0.000 2.308 75 R HA 0.159 4.499 4.340 0.000 0.000 0.305 75 R C 0.213 176.515 176.300 0.004 0.000 1.053 75 R CA -0.482 55.618 56.100 -0.001 0.000 0.957 75 R CB 1.111 31.410 30.300 -0.003 0.000 1.022 75 R HN 0.497 nan 8.270 nan 0.000 0.461 76 R N 3.177 123.665 120.500 -0.021 0.000 2.643 76 R HA -0.027 4.313 4.340 0.000 0.000 0.270 76 R C 0.324 176.580 176.300 -0.073 0.000 1.061 76 R CA -0.380 55.694 56.100 -0.044 0.000 1.107 76 R CB 0.514 30.738 30.300 -0.126 0.000 0.999 76 R HN 0.681 nan 8.270 nan 0.000 0.460 77 H N 2.360 121.429 119.070 -0.001 0.000 3.064 77 H HA -0.025 4.531 4.556 0.000 0.000 0.329 77 H C -0.650 174.678 175.328 -0.001 0.000 1.020 77 H CA 0.435 56.482 56.048 -0.001 0.000 1.402 77 H CB 0.602 30.364 29.762 -0.000 0.000 1.379 77 H HN 0.578 nan 8.280 nan 0.000 0.594 78 K N 1.764 122.192 120.400 0.048 0.000 2.455 78 K HA 0.458 4.778 4.320 0.000 0.000 0.206 78 K C -0.367 176.265 176.600 0.053 0.000 1.027 78 K CA 0.135 56.425 56.287 0.005 0.000 1.113 78 K CB 0.881 33.378 32.500 -0.005 0.000 0.850 78 K HN 0.741 nan 8.250 nan 0.000 0.503 79 A N -0.286 122.609 122.820 0.125 0.000 2.568 79 A HA 0.641 4.961 4.320 0.000 0.000 0.291 79 A C -0.572 177.090 177.584 0.130 0.000 1.159 79 A CA -0.609 51.488 52.037 0.099 0.000 0.679 79 A CB 0.334 19.369 19.000 0.057 0.000 1.285 79 A HN 0.142 nan 8.150 nan 0.000 0.428 80 G N -0.190 108.648 108.800 0.063 0.000 2.224 80 G HA2 0.451 4.411 3.960 0.000 0.000 0.239 80 G HA3 0.451 4.411 3.960 0.000 0.000 0.239 80 G C -0.247 174.631 174.900 -0.036 0.000 1.240 80 G CA 0.388 45.502 45.100 0.022 0.000 0.896 80 G HN 0.664 nan 8.290 nan 0.000 0.496 81 R N 0.132 120.560 120.500 -0.119 0.000 2.535 81 R HA 0.270 4.610 4.340 0.000 0.000 0.274 81 R C 0.260 176.457 176.300 -0.172 0.000 1.090 81 R CA -0.868 55.114 56.100 -0.198 0.000 0.930 81 R CB 1.230 31.262 30.300 -0.446 0.000 1.223 81 R HN 0.848 nan 8.270 nan 0.000 0.441 82 R N 1.180 121.613 120.500 -0.111 0.000 2.694 82 R HA 0.157 4.497 4.340 0.000 0.000 0.268 82 R C 0.650 176.893 176.300 -0.094 0.000 1.061 82 R CA 0.388 56.440 56.100 -0.080 0.000 1.133 82 R CB 0.460 30.730 30.300 -0.051 0.000 1.020 82 R HN 0.781 nan 8.270 nan 0.000 0.475 83 S N 0.926 116.587 115.700 -0.064 0.000 2.413 83 S HA -0.242 4.228 4.470 0.000 0.000 0.237 83 S C 1.621 176.193 174.600 -0.048 0.000 1.044 83 S CA 1.180 59.349 58.200 -0.052 0.000 1.024 83 S CB -0.244 62.941 63.200 -0.026 0.000 0.829 83 S HN 0.667 nan 8.310 nan 0.000 0.475 84 K N 1.145 121.519 120.400 -0.043 0.000 2.057 84 K HA 0.031 4.351 4.320 0.000 0.000 0.207 84 K C 1.495 178.071 176.600 -0.040 0.000 1.049 84 K CA 0.922 57.189 56.287 -0.032 0.000 0.931 84 K CB -0.172 32.312 32.500 -0.027 0.000 0.714 84 K HN 0.335 nan 8.250 nan 0.000 0.440 85 R N 0.658 121.118 120.500 -0.067 0.000 2.426 85 R HA 0.104 4.444 4.340 0.000 0.000 0.263 85 R C 1.139 177.363 176.300 -0.127 0.000 0.961 85 R CA 0.153 56.207 56.100 -0.077 0.000 1.086 85 R CB 0.159 30.413 30.300 -0.077 0.000 1.186 85 R HN 0.337 nan 8.270 nan 0.000 0.537 86 Q N -0.029 119.691 119.800 -0.132 0.000 2.319 86 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 86 Q C 0.705 176.747 176.000 0.070 0.000 0.896 86 Q CA -0.028 55.688 55.803 -0.145 0.000 0.942 86 Q CB 0.856 29.510 28.738 -0.140 0.000 1.083 86 Q HN 0.237 nan 8.270 nan 0.000 0.510 87 G N -0.356 108.466 108.800 0.036 0.000 2.594 87 G HA2 0.268 4.228 3.960 0.000 0.000 0.243 87 G HA3 0.268 4.228 3.960 0.000 0.000 0.243 87 G C 0.421 175.361 174.900 0.066 0.000 1.229 87 G CA -0.275 44.854 45.100 0.049 0.000 0.843 87 G HN 0.084 nan 8.290 nan 0.000 0.578 88 V N -0.168 119.775 119.914 0.049 0.000 3.474 88 V HA -0.007 4.113 4.120 0.000 0.000 0.195 88 V C 2.606 178.714 176.094 0.024 0.000 1.431 88 V CA 1.265 63.589 62.300 0.040 0.000 1.268 88 V CB -0.277 31.568 31.823 0.037 0.000 1.195 88 V HN 0.689 nan 8.190 nan 0.000 0.542 89 T N 0.877 115.444 114.554 0.022 0.000 2.674 89 T HA -0.184 4.166 4.350 0.000 0.000 0.265 89 T C 1.731 176.439 174.700 0.014 0.000 1.039 89 T CA 1.866 63.975 62.100 0.015 0.000 1.150 89 T CB -0.206 68.671 68.868 0.014 0.000 0.864 89 T HN 0.288 nan 8.240 nan 0.000 0.427 90 R N 0.261 120.770 120.500 0.015 0.000 2.313 90 R HA 0.273 4.613 4.340 0.000 0.000 0.199 90 R C 0.089 176.396 176.300 0.012 0.000 0.958 90 R CA -0.031 56.076 56.100 0.012 0.000 1.047 90 R CB -0.207 30.100 30.300 0.012 0.000 0.955 90 R HN 0.407 nan 8.270 nan 0.000 0.481 91 I N 1.968 122.546 120.570 0.013 0.000 2.471 91 I HA 0.001 4.171 4.170 0.000 0.000 0.286 91 I C 0.662 176.785 176.117 0.010 0.000 1.079 91 I CA 0.198 61.505 61.300 0.012 0.000 1.398 91 I CB 1.000 39.008 38.000 0.014 0.000 1.403 91 I HN 0.076 nan 8.210 nan 0.000 0.530 92 T N 4.099 118.658 114.554 0.008 0.000 2.912 92 T HA 0.541 4.891 4.350 0.000 0.000 0.288 92 T C 0.020 174.724 174.700 0.006 0.000 1.030 92 T CA -1.198 60.906 62.100 0.007 0.000 1.020 92 T CB 1.635 70.508 68.868 0.008 0.000 1.056 92 T HN 0.375 nan 8.240 nan 0.000 0.480 93 R N 1.108 121.610 120.500 0.004 0.000 2.615 93 R HA 0.337 4.677 4.340 0.000 0.000 0.270 93 R C 1.148 177.450 176.300 0.003 0.000 1.081 93 R CA -0.556 55.545 56.100 0.003 0.000 1.154 93 R CB 0.766 31.066 30.300 0.001 0.000 1.063 93 R HN 0.753 nan 8.270 nan 0.000 0.519 94 R N 0.642 121.144 120.500 0.003 0.000 2.275 94 R HA 0.054 4.394 4.340 0.000 0.000 0.199 94 R C 0.268 176.568 176.300 -0.000 0.000 0.989 94 R CA 0.700 56.802 56.100 0.003 0.000 1.016 94 R CB 0.234 30.537 30.300 0.004 0.000 0.918 94 R HN 0.294 nan 8.270 nan 0.000 0.473 95 K N 1.975 122.373 120.400 -0.003 0.000 2.130 95 K HA 0.058 4.378 4.320 0.000 0.000 0.268 95 K C -0.592 175.997 176.600 -0.017 0.000 0.983 95 K CA -0.628 55.652 56.287 -0.011 0.000 0.893 95 K CB 1.151 33.644 32.500 -0.012 0.000 1.066 95 K HN 0.028 nan 8.250 nan 0.000 0.450 96 D N 2.266 122.651 120.400 -0.026 0.000 2.329 96 D HA 0.032 4.672 4.640 0.000 0.000 0.246 96 D C 1.216 177.481 176.300 -0.059 0.000 1.111 96 D CA -0.359 53.624 54.000 -0.028 0.000 0.941 96 D CB 0.868 41.657 40.800 -0.018 0.000 1.169 96 D HN 0.395 nan 8.370 nan 0.000 0.441 97 I N -0.120 120.422 120.570 -0.047 0.000 2.248 97 I HA -0.338 3.832 4.170 0.000 0.000 0.248 97 I C 2.636 178.616 176.117 -0.228 0.000 1.107 97 I CA 1.450 62.706 61.300 -0.072 0.000 1.373 97 I CB -0.336 37.669 38.000 0.009 0.000 1.055 97 I HN 0.535 nan 8.210 nan 0.000 0.418 98 Q N 1.064 120.648 119.800 -0.361 0.000 2.124 98 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 98 Q C 2.290 178.061 176.000 -0.381 0.000 0.977 98 Q CA 1.554 56.913 55.803 -0.740 0.000 0.850 98 Q CB -0.005 28.445 28.738 -0.480 0.000 0.901 98 Q HN 0.324 nan 8.270 nan 0.000 0.429 99 R N -0.821 119.553 120.500 -0.211 0.000 2.115 99 R HA -0.040 4.300 4.340 0.000 0.000 0.226 99 R C 2.082 178.307 176.300 -0.124 0.000 1.100 99 R CA 1.078 57.093 56.100 -0.142 0.000 0.980 99 R CB 0.067 30.314 30.300 -0.087 0.000 0.875 99 R HN 0.162 nan 8.270 nan 0.000 0.445 100 V N 0.565 120.411 119.914 -0.113 0.000 2.358 100 V HA -0.201 3.919 4.120 0.000 0.000 0.246 100 V C 2.344 178.388 176.094 -0.085 0.000 1.047 100 V CA 1.874 64.130 62.300 -0.073 0.000 1.035 100 V CB -0.776 31.013 31.823 -0.056 0.000 0.658 100 V HN 0.476 nan 8.190 nan 0.000 0.452 101 A N -0.149 122.591 122.820 -0.133 0.000 1.883 101 A HA -0.289 4.031 4.320 0.000 0.000 0.217 101 A C 2.187 179.711 177.584 -0.102 0.000 1.186 101 A CA 2.147 54.115 52.037 -0.115 0.000 0.624 101 A CB -0.558 18.339 19.000 -0.172 0.000 0.822 101 A HN 0.629 nan 8.150 nan 0.000 0.444 102 E N -0.506 119.608 120.200 -0.143 0.000 2.085 102 E HA -0.216 4.134 4.350 0.000 0.000 0.194 102 E C 2.065 178.581 176.600 -0.139 0.000 0.994 102 E CA 1.435 57.754 56.400 -0.135 0.000 0.801 102 E CB -0.183 29.424 29.700 -0.156 0.000 0.743 102 E HN 0.753 nan 8.360 nan 0.000 0.453 103 E N 0.457 120.575 120.200 -0.137 0.000 2.072 103 E HA -0.131 4.219 4.350 0.000 0.000 0.191 103 E C 2.166 178.779 176.600 0.022 0.000 0.985 103 E CA 0.557 56.882 56.400 -0.125 0.000 0.801 103 E CB -0.017 29.668 29.700 -0.024 0.000 0.750 103 E HN 0.129 nan 8.360 nan 0.000 0.452 104 R N 0.468 120.980 120.500 0.020 0.000 2.127 104 R HA -0.128 4.212 4.340 0.000 0.000 0.238 104 R C 2.298 178.624 176.300 0.044 0.000 1.134 104 R CA 1.129 57.251 56.100 0.037 0.000 0.975 104 R CB -0.242 30.064 30.300 0.009 0.000 0.865 104 R HN 0.108 nan 8.270 nan 0.000 0.447 105 A N 0.031 122.877 122.820 0.043 0.000 1.872 105 A HA -0.142 4.178 4.320 0.000 0.000 0.214 105 A C 2.156 179.857 177.584 0.196 0.000 1.187 105 A CA 1.608 53.716 52.037 0.118 0.000 0.614 105 A CB -0.620 18.434 19.000 0.090 0.000 0.826 105 A HN 0.273 nan 8.150 nan 0.000 0.442 106 S N -0.876 114.883 115.700 0.099 0.000 2.399 106 S HA -0.159 4.311 4.470 0.000 0.000 0.231 106 S C 2.132 176.874 174.600 0.237 0.000 1.022 106 S CA 1.461 59.733 58.200 0.120 0.000 0.983 106 S CB -0.325 62.794 63.200 -0.135 0.000 0.803 106 S HN 0.583 nan 8.310 nan 0.000 0.480 107 R N -0.248 120.392 120.500 0.234 0.000 2.115 107 R HA 0.015 4.355 4.340 0.000 0.000 0.226 107 R C 2.251 178.574 176.300 0.039 0.000 1.100 107 R CA 1.614 57.826 56.100 0.187 0.000 0.980 107 R CB -0.456 29.937 30.300 0.156 0.000 0.875 107 R HN 0.349 nan 8.270 nan 0.000 0.445 108 T N -0.074 114.452 114.554 -0.047 0.000 2.915 108 T HA -0.053 4.297 4.350 0.000 0.000 0.269 108 T C 0.260 174.664 174.700 -0.494 0.000 1.071 108 T CA 1.032 62.942 62.100 -0.318 0.000 1.132 108 T CB 0.013 68.579 68.868 -0.504 0.000 0.878 108 T HN 0.053 nan 8.240 nan 0.000 0.479 109 F N 1.541 121.509 119.950 0.030 0.000 2.438 109 F HA 0.312 4.839 4.527 0.000 0.000 0.315 109 F C -1.581 174.242 175.800 0.038 0.000 1.258 109 F CA -2.517 55.497 58.000 0.023 0.000 1.180 109 F CB 1.144 40.150 39.000 0.009 0.000 1.412 109 F HN -0.059 nan 8.300 nan 0.000 0.544 110 P HA -0.290 nan 4.420 nan 0.000 0.219 110 P C 1.067 178.437 177.300 0.117 0.000 1.153 110 P CA 1.818 64.989 63.100 0.118 0.000 0.865 110 P CB 0.168 31.903 31.700 0.059 0.000 0.788 111 N N -0.256 118.513 118.700 0.115 0.000 2.376 111 N HA -0.033 4.707 4.740 0.000 0.000 0.177 111 N C 0.954 176.504 175.510 0.066 0.000 1.024 111 N CA 0.359 53.457 53.050 0.081 0.000 0.893 111 N CB -0.879 37.649 38.487 0.068 0.000 0.980 111 N HN 0.218 nan 8.380 nan 0.000 0.439 112 L N 0.673 121.949 121.223 0.089 0.000 2.421 112 L HA 0.390 4.730 4.340 0.000 0.000 0.263 112 L C 0.464 177.342 176.870 0.013 0.000 1.122 112 L CA -0.673 54.178 54.840 0.019 0.000 0.804 112 L CB 0.660 42.694 42.059 -0.040 0.000 1.150 112 L HN -0.088 nan 8.230 nan 0.000 0.457 113 R N 0.337 120.809 120.500 -0.047 0.000 2.562 113 R HA 0.477 4.817 4.340 0.000 0.000 0.298 113 R C -1.150 175.098 176.300 -0.087 0.000 0.961 113 R CA -0.907 55.158 56.100 -0.058 0.000 0.881 113 R CB 2.258 32.510 30.300 -0.079 0.000 1.159 113 R HN 0.283 nan 8.270 nan 0.000 0.450 114 V N 4.702 124.566 119.914 -0.084 0.000 2.529 114 V HA -0.057 4.063 4.120 0.000 0.000 0.292 114 V C 1.298 177.365 176.094 -0.045 0.000 1.028 114 V CA 0.310 62.562 62.300 -0.081 0.000 1.074 114 V CB 0.908 32.667 31.823 -0.107 0.000 0.958 114 V HN 0.705 nan 8.190 nan 0.000 0.481 115 L N 4.109 125.313 121.223 -0.031 0.000 2.200 115 L HA 0.319 4.659 4.340 0.000 0.000 0.200 115 L C 0.742 177.660 176.870 0.079 0.000 1.072 115 L CA 1.501 56.360 54.840 0.030 0.000 0.787 115 L CB 0.422 42.485 42.059 0.006 0.000 0.957 115 L HN 0.813 nan 8.230 nan 0.000 0.459 116 N N -1.295 117.430 118.700 0.043 0.000 3.373 116 N HA 0.209 4.949 4.740 0.000 0.000 0.275 116 N C -1.561 173.959 175.510 0.015 0.000 1.489 116 N CA 0.412 53.492 53.050 0.050 0.000 0.872 116 N CB 1.578 40.121 38.487 0.094 0.000 1.555 116 N HN 0.163 nan 8.380 nan 0.000 0.500 117 S N -0.600 115.117 115.700 0.028 0.000 2.587 117 S HA 0.773 5.243 4.470 0.000 0.000 0.269 117 S C -1.882 172.752 174.600 0.056 0.000 1.154 117 S CA -0.750 57.416 58.200 -0.056 0.000 0.824 117 S CB 1.633 64.772 63.200 -0.102 0.000 1.118 117 S HN 0.642 nan 8.310 nan 0.000 0.462 118 Y N -1.330 118.995 120.300 0.042 0.000 2.597 118 Y HA 0.834 5.384 4.550 0.000 0.000 0.340 118 Y C -0.270 175.662 175.900 0.054 0.000 1.097 118 Y CA -0.985 57.138 58.100 0.040 0.000 1.037 118 Y CB 0.958 39.374 38.460 -0.073 0.000 1.305 118 Y HN 0.833 nan 8.280 nan 0.000 0.463 119 S N 0.391 116.203 115.700 0.186 0.000 2.565 119 S HA 0.483 4.953 4.470 0.000 0.000 0.276 119 S C 0.041 174.641 174.600 0.000 0.000 1.326 119 S CA 0.040 58.174 58.200 -0.111 0.000 1.045 119 S CB 0.528 63.702 63.200 -0.044 0.000 0.918 119 S HN 1.327 nan 8.310 nan 0.000 0.505 120 V N 1.463 121.380 119.914 0.005 0.000 2.925 120 V HA 0.725 4.845 4.120 0.000 0.000 0.361 120 V C 0.711 177.168 176.094 0.606 0.000 1.361 120 V CA 0.132 62.556 62.300 0.206 0.000 1.184 120 V CB -0.839 31.059 31.823 0.126 0.000 1.245 120 V HN 1.376 nan 8.190 nan 0.000 0.575 121 G N 0.867 109.959 108.800 0.486 0.000 2.610 121 G HA2 0.185 4.146 3.960 0.000 0.000 0.304 121 G HA3 0.185 4.146 3.960 0.000 0.000 0.304 121 G C -0.814 174.384 174.900 0.497 0.000 1.309 121 G CA 0.035 45.431 45.100 0.493 0.000 0.906 121 G HN 1.624 nan 8.290 nan 0.000 0.521 122 Q N -0.971 119.124 119.800 0.492 0.000 2.666 122 Q HA 0.572 4.912 4.340 0.000 0.000 0.276 122 Q C -0.996 175.229 176.000 0.375 0.000 0.952 122 Q CA -0.304 55.747 55.803 0.413 0.000 0.850 122 Q CB 1.631 30.469 28.738 0.168 0.000 1.512 122 Q HN 0.885 nan 8.270 nan 0.000 0.395 123 D N 0.906 121.492 120.400 0.311 0.000 2.541 123 D HA 0.335 4.975 4.640 0.000 0.000 0.276 123 D C 1.024 177.388 176.300 0.106 0.000 1.190 123 D CA 0.013 54.156 54.000 0.238 0.000 1.095 123 D CB -0.242 40.737 40.800 0.298 0.000 1.173 123 D HN 0.680 nan 8.370 nan 0.000 0.604 124 G N -1.421 107.429 108.800 0.083 0.000 2.534 124 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 124 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 124 G C 1.165 176.074 174.900 0.015 0.000 1.128 124 G CA 0.596 45.726 45.100 0.049 0.000 0.784 124 G HN 0.585 nan 8.290 nan 0.000 0.542 125 R N -0.544 119.949 120.500 -0.012 0.000 2.531 125 R HA 0.240 4.580 4.340 0.000 0.000 0.316 125 R C 0.171 176.401 176.300 -0.116 0.000 0.955 125 R CA -0.181 55.891 56.100 -0.046 0.000 1.120 125 R CB 0.004 30.287 30.300 -0.029 0.000 1.361 125 R HN 0.476 nan 8.270 nan 0.000 0.534 126 Q N 0.725 120.403 119.800 -0.204 0.000 2.575 126 Q HA 0.467 4.807 4.340 0.000 0.000 0.290 126 Q C -1.816 173.917 176.000 -0.445 0.000 0.963 126 Q CA -1.130 54.457 55.803 -0.360 0.000 0.783 126 Q CB 1.833 30.241 28.738 -0.549 0.000 1.467 126 Q HN -0.016 nan 8.270 nan 0.000 0.402 127 K N 0.636 120.796 120.400 -0.401 0.000 2.318 127 K HA 0.559 4.879 4.320 0.000 0.000 0.249 127 K C -1.270 175.166 176.600 -0.273 0.000 0.942 127 K CA -0.654 55.504 56.287 -0.216 0.000 0.808 127 K CB 1.988 34.491 32.500 0.005 0.000 1.189 127 K HN 0.446 nan 8.250 nan 0.000 0.428 128 W N 1.352 122.647 121.300 -0.008 0.000 2.632 128 W HA 0.320 4.980 4.660 -0.000 0.000 0.328 128 W C -0.225 176.127 176.519 -0.279 0.000 1.044 128 W CA -0.431 56.862 57.345 -0.087 0.000 1.225 128 W CB 1.747 31.131 29.460 -0.126 0.000 1.396 128 W HN 0.630 nan 8.180 nan 0.000 0.499 129 H N 0.213 119.305 119.070 0.038 0.000 2.806 129 H HA 0.245 4.801 4.556 0.000 0.000 0.367 129 H C -0.805 174.358 175.328 -0.275 0.000 1.136 129 H CA -0.632 55.343 56.048 -0.121 0.000 1.178 129 H CB 2.319 32.016 29.762 -0.109 0.000 1.718 129 H HN 0.207 nan 8.280 nan 0.000 0.540 130 E N 2.000 121.924 120.200 -0.460 0.000 2.133 130 E HA 0.372 4.722 4.350 0.000 0.000 0.274 130 E C -0.773 175.488 176.600 -0.565 0.000 0.930 130 E CA -0.761 55.296 56.400 -0.571 0.000 0.770 130 E CB 2.280 31.534 29.700 -0.743 0.000 1.104 130 E HN 0.160 nan 8.360 nan 0.000 0.403 131 V N 4.756 124.501 119.914 -0.281 0.000 2.427 131 V HA 0.327 4.447 4.120 0.000 0.000 0.286 131 V C 0.172 176.184 176.094 -0.137 0.000 1.034 131 V CA -0.632 61.556 62.300 -0.186 0.000 0.893 131 V CB 1.146 32.903 31.823 -0.109 0.000 0.982 131 V HN 0.598 nan 8.190 nan 0.000 0.452 132 I N 5.850 126.373 120.570 -0.077 0.000 2.304 132 I HA 0.390 4.560 4.170 0.000 0.000 0.291 132 I C -0.581 175.498 176.117 -0.063 0.000 1.018 132 I CA -0.126 61.165 61.300 -0.016 0.000 1.260 132 I CB 1.056 39.110 38.000 0.089 0.000 1.390 132 I HN 0.387 nan 8.210 nan 0.000 0.475 133 L N 7.208 128.356 121.223 -0.125 0.000 2.322 133 L HA 0.594 4.934 4.340 0.000 0.000 0.269 133 L C -0.474 176.296 176.870 -0.167 0.000 1.012 133 L CA -0.578 54.163 54.840 -0.166 0.000 0.815 133 L CB 1.772 43.672 42.059 -0.265 0.000 1.295 133 L HN 0.340 nan 8.230 nan 0.000 0.438 134 I N 0.821 121.296 120.570 -0.160 0.000 2.498 134 I HA 0.224 4.394 4.170 0.000 0.000 0.290 134 I C -0.801 175.236 176.117 -0.134 0.000 1.032 134 I CA -0.516 60.685 61.300 -0.165 0.000 1.073 134 I CB 1.791 39.666 38.000 -0.209 0.000 1.251 134 I HN 0.538 nan 8.210 nan 0.000 0.426 135 D N 8.803 129.138 120.400 -0.108 0.000 2.374 135 D HA 0.216 4.856 4.640 0.000 0.000 0.240 135 D C -1.477 174.794 176.300 -0.048 0.000 1.229 135 D CA -1.953 52.018 54.000 -0.049 0.000 0.895 135 D CB 1.226 42.028 40.800 0.003 0.000 1.046 135 D HN 0.237 nan 8.370 nan 0.000 0.498 136 P HA -0.040 nan 4.420 nan 0.000 0.239 136 P C 0.214 177.495 177.300 -0.032 0.000 1.184 136 P CA 0.400 63.458 63.100 -0.071 0.000 0.760 136 P CB 0.508 32.163 31.700 -0.075 0.000 0.884 137 N N -1.545 117.152 118.700 -0.005 0.000 2.220 137 N HA -0.013 4.727 4.740 0.000 0.000 0.195 137 N C 0.435 175.949 175.510 0.006 0.000 1.123 137 N CA 0.033 53.081 53.050 -0.004 0.000 0.874 137 N CB -0.143 38.338 38.487 -0.010 0.000 0.995 137 N HN 0.273 nan 8.380 nan 0.000 0.498 138 H N 3.565 122.606 119.070 -0.049 0.000 2.690 138 H HA 0.138 4.694 4.556 0.000 0.000 0.314 138 H C -1.474 173.826 175.328 -0.048 0.000 1.069 138 H CA -1.474 54.546 56.048 -0.046 0.000 1.436 138 H CB 1.689 31.419 29.762 -0.053 0.000 1.462 138 H HN -0.026 nan 8.280 nan 0.000 0.511 139 P HA -0.131 nan 4.420 nan 0.000 0.221 139 P C 1.007 178.404 177.300 0.163 0.000 1.145 139 P CA 1.211 64.377 63.100 0.111 0.000 0.795 139 P CB 0.134 31.851 31.700 0.028 0.000 0.775 140 A N -0.344 122.681 122.820 0.342 0.000 2.019 140 A HA -0.095 4.225 4.320 0.000 0.000 0.219 140 A C 2.237 179.795 177.584 -0.043 0.000 1.164 140 A CA 1.143 53.203 52.037 0.038 0.000 0.644 140 A CB -1.179 17.660 19.000 -0.269 0.000 0.805 140 A HN 0.193 nan 8.150 nan 0.000 0.449 141 I N -1.686 118.868 120.570 -0.026 0.000 3.339 141 I HA -0.097 4.073 4.170 0.000 0.000 0.285 141 I C 2.274 178.361 176.117 -0.050 0.000 1.201 141 I CA 0.329 61.585 61.300 -0.073 0.000 1.434 141 I CB -0.140 37.795 38.000 -0.108 0.000 1.152 141 I HN 0.315 nan 8.210 nan 0.000 0.443 142 Q N 0.811 120.603 119.800 -0.012 0.000 2.364 142 Q HA -0.093 4.247 4.340 0.000 0.000 0.209 142 Q C 1.131 177.127 176.000 -0.007 0.000 0.977 142 Q CA 0.896 56.691 55.803 -0.014 0.000 0.885 142 Q CB 0.026 28.764 28.738 -0.000 0.000 0.941 142 Q HN 0.504 nan 8.270 nan 0.000 0.464 143 N N 0.172 118.870 118.700 -0.003 0.000 2.197 143 N HA -0.021 4.719 4.740 0.000 0.000 0.201 143 N C -0.398 175.109 175.510 -0.006 0.000 1.148 143 N CA 0.122 53.172 53.050 0.000 0.000 0.883 143 N CB 0.614 39.105 38.487 0.006 0.000 1.012 143 N HN 0.150 nan 8.380 nan 0.000 0.507 144 D N 1.958 122.346 120.400 -0.020 0.000 2.339 144 D HA 0.002 4.642 4.640 0.000 0.000 0.256 144 D C 0.436 176.738 176.300 0.003 0.000 1.214 144 D CA 0.019 54.006 54.000 -0.022 0.000 0.877 144 D CB 0.989 41.757 40.800 -0.053 0.000 1.111 144 D HN 0.041 nan 8.370 nan 0.000 0.478 145 D N 2.954 123.365 120.400 0.017 0.000 2.178 145 D HA -0.156 4.484 4.640 0.000 0.000 0.201 145 D C 0.825 177.172 176.300 0.078 0.000 0.980 145 D CA 0.936 54.961 54.000 0.042 0.000 0.842 145 D CB 0.378 41.197 40.800 0.031 0.000 0.948 145 D HN 0.524 nan 8.370 nan 0.000 0.472 146 D N -0.143 120.299 120.400 0.070 0.000 2.234 146 D HA 0.029 4.669 4.640 0.000 0.000 0.205 146 D C 1.996 178.424 176.300 0.212 0.000 0.962 146 D CA 0.393 54.465 54.000 0.120 0.000 0.855 146 D CB 0.284 41.125 40.800 0.069 0.000 0.951 146 D HN 0.263 nan 8.370 nan 0.000 0.500 147 L N 0.159 121.423 121.223 0.068 0.000 2.781 147 L HA 0.077 4.417 4.340 0.000 0.000 0.245 147 L C 1.867 178.538 176.870 -0.332 0.000 1.118 147 L CA 0.117 54.875 54.840 -0.136 0.000 0.918 147 L CB 0.203 42.152 42.059 -0.184 0.000 1.246 147 L HN -0.109 nan 8.230 nan 0.000 0.526 148 S N 0.524 116.161 115.700 -0.106 0.000 2.528 148 S HA -0.173 4.297 4.470 0.000 0.000 0.244 148 S C 1.666 176.228 174.600 -0.063 0.000 0.982 148 S CA 0.483 58.625 58.200 -0.096 0.000 0.953 148 S CB -0.648 62.545 63.200 -0.012 0.000 0.754 148 S HN 0.689 nan 8.310 nan 0.000 0.529 149 W N 0.681 121.975 121.300 -0.009 0.000 2.467 149 W HA 0.183 4.843 4.660 0.000 0.000 0.275 149 W C 1.524 178.040 176.519 -0.005 0.000 1.239 149 W CA -0.068 57.273 57.345 -0.007 0.000 1.266 149 W CB -0.722 28.733 29.460 -0.008 0.000 1.112 149 W HN 0.352 nan 8.180 nan 0.000 0.576 150 I N 1.155 121.234 120.570 -0.819 0.000 3.291 150 I HA -0.149 4.021 4.170 0.000 0.000 0.279 150 I C 1.445 177.383 176.117 -0.298 0.000 1.294 150 I CA 0.699 61.535 61.300 -0.774 0.000 1.428 150 I CB -0.057 37.226 38.000 -1.196 0.000 1.070 150 I HN -0.092 nan 8.210 nan 0.000 0.478 151 C N 1.370 120.551 119.300 -0.198 0.000 2.562 151 C HA 0.304 4.764 4.460 0.000 0.000 0.266 151 C C 1.568 176.541 174.990 -0.029 0.000 1.382 151 C CA -0.272 58.688 59.018 -0.097 0.000 1.742 151 C CB -1.748 25.948 27.740 -0.075 0.000 1.812 151 C HN 0.507 nan 8.230 nan 0.000 0.559 152 A N 1.293 124.118 122.820 0.009 0.000 2.462 152 A HA 0.185 4.505 4.320 0.000 0.000 0.243 152 A C 1.048 178.654 177.584 0.036 0.000 1.076 152 A CA 0.105 52.167 52.037 0.042 0.000 0.773 152 A CB 0.240 19.292 19.000 0.086 0.000 1.010 152 A HN 0.411 nan 8.150 nan 0.000 0.493 153 D N 1.177 121.597 120.400 0.032 0.000 2.158 153 D HA -0.184 4.456 4.640 0.000 0.000 0.197 153 D C 1.250 177.574 176.300 0.041 0.000 0.995 153 D CA 2.084 56.102 54.000 0.030 0.000 0.846 153 D CB -0.227 40.588 40.800 0.025 0.000 0.941 153 D HN 0.836 nan 8.370 nan 0.000 0.456 154 D N -0.236 120.194 120.400 0.051 0.000 2.371 154 D HA -0.115 4.525 4.640 0.000 0.000 0.221 154 D C 1.291 177.636 176.300 0.075 0.000 0.986 154 D CA 0.512 54.547 54.000 0.058 0.000 0.899 154 D CB -0.260 40.575 40.800 0.057 0.000 0.902 154 D HN 0.065 nan 8.370 nan 0.000 0.530 155 Q N 0.078 119.926 119.800 0.080 0.000 2.320 155 Q HA 0.289 4.629 4.340 0.000 0.000 0.201 155 Q C 0.197 176.235 176.000 0.062 0.000 0.910 155 Q CA 0.033 55.891 55.803 0.092 0.000 0.946 155 Q CB 0.502 29.300 28.738 0.100 0.000 1.062 155 Q HN 0.425 nan 8.270 nan 0.000 0.503 156 A N 1.916 124.772 122.820 0.060 0.000 2.492 156 A HA 0.083 4.403 4.320 0.000 0.000 0.254 156 A C 0.131 177.780 177.584 0.108 0.000 1.091 156 A CA -0.034 52.044 52.037 0.068 0.000 0.768 156 A CB 0.062 19.096 19.000 0.058 0.000 1.028 156 A HN 0.384 nan 8.150 nan 0.000 0.498 157 D N 0.947 121.435 120.400 0.145 0.000 2.772 157 D HA -0.220 4.420 4.640 0.000 0.000 0.233 157 D C 1.345 177.740 176.300 0.158 0.000 1.143 157 D CA 1.279 55.443 54.000 0.273 0.000 0.700 157 D CB -0.788 40.274 40.800 0.436 0.000 1.076 157 D HN 0.963 nan 8.370 nan 0.000 0.430 158 R N -0.504 120.034 120.500 0.062 0.000 2.170 158 R HA -0.131 4.209 4.340 0.000 0.000 0.242 158 R C 1.944 178.226 176.300 -0.031 0.000 1.145 158 R CA 1.447 57.570 56.100 0.039 0.000 0.984 158 R CB -0.564 29.773 30.300 0.062 0.000 0.869 158 R HN 0.290 nan 8.270 nan 0.000 0.455 159 V N 0.940 120.750 119.914 -0.174 0.000 2.453 159 V HA -0.130 3.990 4.120 0.000 0.000 0.247 159 V C 1.607 177.524 176.094 -0.296 0.000 1.048 159 V CA 1.374 63.493 62.300 -0.301 0.000 1.049 159 V CB -0.404 31.121 31.823 -0.497 0.000 0.672 159 V HN 0.337 nan 8.190 nan 0.000 0.457 160 F N 0.254 120.210 119.950 0.011 0.000 2.604 160 F HA 0.077 4.604 4.527 0.000 0.000 0.298 160 F C 2.254 178.058 175.800 0.007 0.000 1.131 160 F CA 0.743 58.747 58.000 0.007 0.000 1.457 160 F CB -0.092 38.912 39.000 0.006 0.000 1.095 160 F HN 0.072 nan 8.300 nan 0.000 0.574 161 R N -0.285 120.292 120.500 0.129 0.000 2.472 161 R HA 0.269 4.609 4.340 0.000 0.000 0.279 161 R C 1.231 177.557 176.300 0.044 0.000 0.953 161 R CA 0.457 56.610 56.100 0.088 0.000 1.088 161 R CB 0.591 30.943 30.300 0.087 0.000 1.197 161 R HN 0.215 nan 8.270 nan 0.000 0.536 162 G N 1.525 110.335 108.800 0.018 0.000 2.160 162 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 162 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 162 G C 0.580 175.481 174.900 0.003 0.000 1.008 162 G CA 0.031 45.132 45.100 0.001 0.000 0.724 162 G HN 0.293 nan 8.290 nan 0.000 0.514 163 L N 0.099 121.329 121.223 0.011 0.000 2.554 163 L HA 0.125 4.465 4.340 0.000 0.000 0.226 163 L C 1.773 178.658 176.870 0.025 0.000 1.137 163 L CA 0.527 55.381 54.840 0.024 0.000 0.863 163 L CB -0.339 41.749 42.059 0.050 0.000 0.985 163 L HN 0.257 nan 8.230 nan 0.000 0.451 164 T N -0.068 114.489 114.554 0.005 0.000 2.856 164 T HA 0.155 4.505 4.350 0.000 0.000 0.306 164 T C 1.413 176.116 174.700 0.005 0.000 1.062 164 T CA 0.450 62.555 62.100 0.007 0.000 1.083 164 T CB 1.716 70.566 68.868 -0.031 0.000 0.984 164 T HN 0.353 nan 8.240 nan 0.000 0.542 165 G N 0.990 109.798 108.800 0.013 0.000 2.418 165 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 165 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 165 G C 1.729 176.629 174.900 0.000 0.000 1.158 165 G CA 0.823 45.926 45.100 0.007 0.000 0.771 165 G HN 0.800 nan 8.290 nan 0.000 0.545 166 A N 0.694 123.511 122.820 -0.005 0.000 2.015 166 A HA 0.223 4.543 4.320 0.000 0.000 0.219 166 A C 2.619 180.190 177.584 -0.021 0.000 1.163 166 A CA 1.914 53.942 52.037 -0.015 0.000 0.646 166 A CB -0.804 18.174 19.000 -0.035 0.000 0.806 166 A HN 0.489 nan 8.150 nan 0.000 0.448 167 G N -0.270 108.515 108.800 -0.024 0.000 2.414 167 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 167 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 167 G C 1.754 176.647 174.900 -0.011 0.000 1.188 167 G CA 0.808 45.895 45.100 -0.022 0.000 0.783 167 G HN 0.546 nan 8.290 nan 0.000 0.537 168 R N -0.262 120.233 120.500 -0.008 0.000 2.096 168 R HA 0.032 4.372 4.340 0.000 0.000 0.235 168 R C 2.677 178.974 176.300 -0.005 0.000 1.127 168 R CA 1.106 57.202 56.100 -0.006 0.000 0.968 168 R CB -0.249 30.046 30.300 -0.010 0.000 0.861 168 R HN 0.243 nan 8.270 nan 0.000 0.440 169 R N 0.691 121.188 120.500 -0.004 0.000 2.070 169 R HA -0.145 4.195 4.340 0.000 0.000 0.233 169 R C 1.990 178.290 176.300 0.000 0.000 1.137 169 R CA 1.911 58.011 56.100 -0.000 0.000 0.945 169 R CB -0.250 30.052 30.300 0.004 0.000 0.845 169 R HN 0.113 nan 8.270 nan 0.000 0.430 170 N N 0.475 119.173 118.700 -0.003 0.000 2.364 170 N HA -0.124 4.616 4.740 0.000 0.000 0.183 170 N C 0.992 176.501 175.510 -0.001 0.000 1.022 170 N CA 1.073 54.121 53.050 -0.003 0.000 0.883 170 N CB 0.123 38.604 38.487 -0.010 0.000 0.965 170 N HN 0.141 nan 8.380 nan 0.000 0.438 171 R N -0.674 119.825 120.500 -0.002 0.000 2.319 171 R HA 0.143 4.483 4.340 0.000 0.000 0.204 171 R C 0.665 176.965 176.300 0.001 0.000 0.954 171 R CA 0.560 56.660 56.100 0.000 0.000 1.066 171 R CB -0.125 30.176 30.300 0.001 0.000 0.991 171 R HN 0.283 nan 8.270 nan 0.000 0.486 172 G N 1.365 110.166 108.800 0.001 0.000 2.221 172 G HA2 -0.253 3.707 3.960 0.000 0.000 0.265 172 G HA3 -0.253 3.707 3.960 0.000 0.000 0.265 172 G C 0.402 175.302 174.900 -0.000 0.000 1.041 172 G CA -0.063 45.037 45.100 0.001 0.000 0.807 172 G HN 0.340 nan 8.290 nan 0.000 0.502 173 L N 0.067 121.289 121.223 -0.002 0.000 2.607 173 L HA 0.157 4.497 4.340 0.000 0.000 0.228 173 L C 2.502 179.368 176.870 -0.006 0.000 1.123 173 L CA 0.602 55.439 54.840 -0.005 0.000 0.890 173 L CB 0.098 42.153 42.059 -0.006 0.000 1.103 173 L HN 0.266 nan 8.230 nan 0.000 0.468 174 S N 0.384 116.082 115.700 -0.004 0.000 2.353 174 S HA -0.085 4.385 4.470 0.000 0.000 0.222 174 S C 1.310 175.907 174.600 -0.005 0.000 1.035 174 S CA 1.133 59.331 58.200 -0.004 0.000 1.025 174 S CB -0.381 62.819 63.200 -0.000 0.000 0.902 174 S HN 0.530 nan 8.310 nan 0.000 0.440 175 G N 0.679 109.477 108.800 -0.003 0.000 2.406 175 G HA2 0.286 4.246 3.960 0.000 0.000 0.251 175 G HA3 0.286 4.246 3.960 0.000 0.000 0.251 175 G C 0.258 175.155 174.900 -0.005 0.000 1.271 175 G CA -0.468 44.630 45.100 -0.003 0.000 0.859 175 G HN 0.337 nan 8.290 nan 0.000 0.540 176 K N 1.724 122.121 120.400 -0.006 0.000 2.361 176 K HA 0.138 4.458 4.320 0.000 0.000 0.194 176 K C 1.590 178.186 176.600 -0.005 0.000 1.032 176 K CA 0.442 56.725 56.287 -0.007 0.000 1.048 176 K CB 0.888 33.383 32.500 -0.009 0.000 0.842 176 K HN 0.523 nan 8.250 nan 0.000 0.526 177 G N 1.229 110.026 108.800 -0.004 0.000 3.414 177 G HA2 0.092 4.052 3.960 0.000 0.000 0.189 177 G HA3 0.092 4.052 3.960 0.000 0.000 0.189 177 G C -0.895 174.003 174.900 -0.002 0.000 1.329 177 G CA -0.466 44.632 45.100 -0.003 0.000 0.851 177 G HN -0.050 nan 8.290 nan 0.000 0.671 178 K N 0.618 121.018 120.400 -0.001 0.000 2.524 178 K HA 0.284 4.604 4.320 0.000 0.000 0.279 178 K C 1.153 177.753 176.600 -0.000 0.000 0.993 178 K CA 1.279 57.566 56.287 -0.001 0.000 1.030 178 K CB 0.045 32.544 32.500 -0.000 0.000 0.891 178 K HN 1.158 nan 8.250 nan 0.000 0.488 179 G N 1.759 110.559 108.800 0.000 0.000 2.241 179 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 179 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 179 G C 0.377 175.277 174.900 0.000 0.000 0.998 179 G CA 0.525 45.626 45.100 0.001 0.000 0.621 179 G HN 0.784 nan 8.290 nan 0.000 0.519 180 S N 0.156 115.856 115.700 -0.000 0.000 2.573 180 S HA 0.483 4.953 4.470 0.000 0.000 0.244 180 S C 1.221 175.820 174.600 -0.001 0.000 0.984 180 S CA 0.792 58.992 58.200 -0.001 0.000 1.001 180 S CB 0.668 63.867 63.200 -0.002 0.000 0.788 180 S HN 0.373 nan 8.310 nan 0.000 0.456 181 E N 2.436 122.636 120.200 -0.001 0.000 2.047 181 E HA -0.008 4.342 4.350 0.000 0.000 0.191 181 E C 1.615 178.215 176.600 -0.000 0.000 0.987 181 E CA 1.038 57.438 56.400 -0.001 0.000 0.799 181 E CB -0.004 29.696 29.700 -0.000 0.000 0.752 181 E HN 0.436 nan 8.360 nan 0.000 0.449 182 K N 0.179 120.579 120.400 0.000 0.000 2.404 182 K HA 0.112 4.432 4.320 0.000 0.000 0.194 182 K C 1.589 178.190 176.600 0.001 0.000 1.023 182 K CA 0.997 57.285 56.287 0.001 0.000 1.094 182 K CB 0.560 33.061 32.500 0.001 0.000 0.841 182 K HN 0.306 nan 8.250 nan 0.000 0.523 183 T N -1.991 112.563 114.554 0.001 0.000 3.045 183 T HA 0.067 4.417 4.350 0.000 0.000 0.239 183 T C 1.180 175.880 174.700 -0.000 0.000 1.008 183 T CA -0.185 61.915 62.100 0.001 0.000 1.143 183 T CB 0.222 69.090 68.868 0.000 0.000 0.894 183 T HN 0.019 nan 8.240 nan 0.000 0.451 184 R N 2.650 123.149 120.500 -0.001 0.000 2.410 184 R HA 0.335 4.675 4.340 0.000 0.000 0.288 184 R C -1.708 174.591 176.300 -0.001 0.000 1.051 184 R CA -1.854 54.245 56.100 -0.002 0.000 1.021 184 R CB 1.037 31.334 30.300 -0.004 0.000 1.032 184 R HN 0.132 nan 8.270 nan 0.000 0.481 185 P HA 0.008 nan 4.420 nan 0.000 0.236 185 P C -0.657 176.643 177.300 0.001 0.000 1.177 185 P CA 0.519 63.619 63.100 -0.001 0.000 0.773 185 P CB 0.480 32.179 31.700 -0.001 0.000 0.878 186 S N -1.938 113.763 115.700 0.002 0.000 2.565 186 S HA 0.264 4.734 4.470 0.000 0.000 0.274 186 S C 0.471 175.074 174.600 0.004 0.000 1.144 186 S CA -0.809 57.393 58.200 0.004 0.000 0.849 186 S CB 0.406 63.610 63.200 0.006 0.000 1.103 186 S HN -0.148 nan 8.310 nan 0.000 0.455 187 L N 1.596 122.822 121.223 0.005 0.000 2.046 187 L HA 0.031 4.371 4.340 0.000 0.000 0.208 187 L C 2.980 179.853 176.870 0.006 0.000 1.077 187 L CA 1.517 56.360 54.840 0.005 0.000 0.747 187 L CB -0.394 41.668 42.059 0.006 0.000 0.896 187 L HN 0.833 nan 8.230 nan 0.000 0.432 188 R N 0.032 120.536 120.500 0.007 0.000 2.081 188 R HA -0.171 4.169 4.340 0.000 0.000 0.235 188 R C 2.583 178.886 176.300 0.005 0.000 1.131 188 R CA 1.713 57.817 56.100 0.007 0.000 0.960 188 R CB -0.145 30.160 30.300 0.009 0.000 0.856 188 R HN 0.468 nan 8.270 nan 0.000 0.436 189 S N 0.106 115.809 115.700 0.005 0.000 2.423 189 S HA -0.040 4.430 4.470 0.000 0.000 0.231 189 S C 1.161 175.763 174.600 0.003 0.000 1.014 189 S CA 0.845 59.047 58.200 0.004 0.000 0.965 189 S CB -0.098 63.104 63.200 0.004 0.000 0.785 189 S HN 0.313 nan 8.310 nan 0.000 0.495 190 N N 1.470 120.171 118.700 0.003 0.000 2.322 190 N HA 0.217 4.957 4.740 0.000 0.000 0.216 190 N C 1.092 176.603 175.510 0.002 0.000 1.144 190 N CA 0.666 53.717 53.050 0.002 0.000 0.830 190 N CB 0.274 38.762 38.487 0.002 0.000 1.034 190 N HN 0.691 nan 8.380 nan 0.000 0.484 191 G N 0.488 109.289 108.800 0.003 0.000 2.168 191 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 191 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 191 G C 0.741 175.643 174.900 0.003 0.000 0.977 191 G CA 0.512 45.613 45.100 0.002 0.000 0.659 191 G HN 0.710 nan 8.290 nan 0.000 0.533 192 G N -0.896 107.906 108.800 0.003 0.000 2.256 192 G HA2 -0.209 3.751 3.960 0.000 0.000 0.272 192 G HA3 -0.209 3.751 3.960 0.000 0.000 0.272 192 G C 0.523 175.425 174.900 0.003 0.000 1.076 192 G CA 1.238 46.340 45.100 0.004 0.000 0.882 192 G HN 1.059 nan 8.290 nan 0.000 0.497 193 K N -0.314 120.087 120.400 0.002 0.000 2.374 193 K HA 0.329 4.649 4.320 0.000 0.000 0.202 193 K C 1.846 178.448 176.600 0.002 0.000 1.040 193 K CA 0.135 56.424 56.287 0.002 0.000 1.085 193 K CB 0.807 33.308 32.500 0.001 0.000 0.873 193 K HN 0.460 nan 8.250 nan 0.000 0.539 194 G N 0.000 108.802 108.800 0.003 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.102 45.100 0.003 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925