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 2qex_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA 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 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 R N 0.928 121.463 120.500 0.058 0.000 2.640 2 R HA 0.353 4.693 4.340 0.000 0.000 0.270 2 R C 0.862 177.233 176.300 0.118 0.000 1.024 2 R CA 0.744 56.874 56.100 0.050 0.000 1.085 2 R CB 0.422 30.711 30.300 -0.019 0.000 0.963 2 R HN 0.920 nan 8.270 nan 0.000 0.426 3 S N 1.307 117.079 115.700 0.120 0.000 2.617 3 S HA 0.229 4.699 4.470 0.000 0.000 0.269 3 S C 1.214 175.936 174.600 0.203 0.000 1.292 3 S CA -0.336 57.962 58.200 0.164 0.000 1.010 3 S CB 1.775 65.131 63.200 0.260 0.000 0.944 3 S HN 0.682 nan 8.310 nan 0.000 0.536 4 A N 1.110 123.967 122.820 0.061 0.000 2.019 4 A HA 0.022 4.342 4.320 0.000 0.000 0.219 4 A C 1.714 179.359 177.584 0.102 0.000 1.164 4 A CA 1.120 53.180 52.037 0.039 0.000 0.644 4 A CB -1.272 17.597 19.000 -0.218 0.000 0.805 4 A HN 0.933 nan 8.150 nan 0.000 0.449 5 Y N 1.045 121.427 120.300 0.137 0.000 2.224 5 Y HA -0.225 4.325 4.550 0.000 0.000 0.289 5 Y C 3.009 178.959 175.900 0.084 0.000 1.146 5 Y CA 1.371 59.525 58.100 0.089 0.000 1.182 5 Y CB -0.316 38.170 38.460 0.044 0.000 0.983 5 Y HN 0.484 nan 8.280 nan 0.000 0.524 6 S N -0.841 114.989 115.700 0.218 0.000 2.469 6 S HA -0.224 4.246 4.470 0.000 0.000 0.238 6 S C 1.422 175.999 174.600 -0.039 0.000 0.998 6 S CA 1.063 59.285 58.200 0.038 0.000 0.957 6 S CB -0.841 62.313 63.200 -0.077 0.000 0.764 6 S HN 0.518 nan 8.310 nan 0.000 0.514 7 Y N 1.165 121.507 120.300 0.070 0.000 2.397 7 Y HA 0.335 4.885 4.550 0.000 0.000 0.292 7 Y C 2.203 178.156 175.900 0.088 0.000 1.115 7 Y CA 0.399 58.534 58.100 0.058 0.000 1.208 7 Y CB -0.234 38.243 38.460 0.029 0.000 1.046 7 Y HN 0.239 nan 8.280 nan 0.000 0.552 8 I N -0.223 120.505 120.570 0.264 0.000 2.252 8 I HA -0.287 3.883 4.170 0.000 0.000 0.245 8 I C 2.580 178.855 176.117 0.263 0.000 1.102 8 I CA 1.317 62.766 61.300 0.247 0.000 1.385 8 I CB -0.336 37.778 38.000 0.189 0.000 1.064 8 I HN 0.106 nan 8.210 nan 0.000 0.414 9 R N 1.261 121.863 120.500 0.170 0.000 2.073 9 R HA -0.237 4.103 4.340 0.000 0.000 0.234 9 R C 1.882 178.272 176.300 0.151 0.000 1.134 9 R CA 2.330 58.509 56.100 0.132 0.000 0.952 9 R CB -0.276 30.061 30.300 0.061 0.000 0.850 9 R HN 0.258 nan 8.270 nan 0.000 0.433 10 D N -0.540 119.917 120.400 0.096 0.000 2.144 10 D HA -0.110 4.530 4.640 0.000 0.000 0.199 10 D C 1.717 178.065 176.300 0.080 0.000 0.984 10 D CA 1.461 55.497 54.000 0.060 0.000 0.834 10 D CB 0.035 40.832 40.800 -0.005 0.000 0.955 10 D HN 0.443 nan 8.370 nan 0.000 0.465 11 A N -0.386 122.502 122.820 0.114 0.000 1.933 11 A HA -0.139 4.181 4.320 0.000 0.000 0.218 11 A C 1.586 179.140 177.584 -0.050 0.000 1.175 11 A CA 0.868 52.924 52.037 0.032 0.000 0.628 11 A CB -1.057 17.970 19.000 0.046 0.000 0.814 11 A HN 0.416 nan 8.150 nan 0.000 0.444 12 W N 0.602 121.919 121.300 0.028 0.000 3.077 12 W HA 0.125 4.785 4.660 -0.000 0.000 0.245 12 W C 1.822 178.357 176.519 0.026 0.000 1.316 12 W CA 0.712 58.074 57.345 0.029 0.000 1.537 12 W CB 0.071 29.545 29.460 0.024 0.000 1.131 12 W HN 0.485 nan 8.180 nan 0.000 0.695 13 E N -0.353 119.932 120.200 0.142 0.000 2.230 13 E HA -0.042 4.308 4.350 0.000 0.000 0.192 13 E C 0.384 177.010 176.600 0.043 0.000 0.987 13 E CA 0.641 57.098 56.400 0.095 0.000 0.841 13 E CB -0.022 29.713 29.700 0.060 0.000 0.783 13 E HN 0.116 nan 8.360 nan 0.000 0.481 14 N N 1.100 119.792 118.700 -0.013 0.000 2.841 14 N HA 0.102 4.842 4.740 0.000 0.000 0.257 14 N C -2.252 173.168 175.510 -0.151 0.000 1.396 14 N CA -0.880 52.137 53.050 -0.055 0.000 0.823 14 N CB 1.445 39.905 38.487 -0.044 0.000 1.162 14 N HN 0.057 nan 8.380 nan 0.000 0.503 15 P HA -0.016 nan 4.420 nan 0.000 0.234 15 P C 1.089 178.245 177.300 -0.240 0.000 1.167 15 P CA 0.686 63.550 63.100 -0.392 0.000 0.763 15 P CB 0.336 31.797 31.700 -0.399 0.000 0.835 16 G N -1.081 107.638 108.800 -0.136 0.000 2.887 16 G HA2 0.027 3.987 3.960 0.000 0.000 0.211 16 G HA3 0.027 3.987 3.960 0.000 0.000 0.211 16 G C 0.257 175.103 174.900 -0.091 0.000 1.152 16 G CA 0.011 45.056 45.100 -0.091 0.000 0.769 16 G HN 0.196 nan 8.290 nan 0.000 0.541 17 D N -0.292 120.048 120.400 -0.101 0.000 2.384 17 D HA 0.496 5.136 4.640 0.000 0.000 0.250 17 D C 1.065 177.307 176.300 -0.097 0.000 1.029 17 D CA 0.578 54.527 54.000 -0.085 0.000 0.990 17 D CB 1.480 42.242 40.800 -0.062 0.000 1.175 17 D HN 0.262 nan 8.370 nan 0.000 0.532 18 G N 0.511 109.265 108.800 -0.077 0.000 2.598 18 G HA2 -0.341 3.619 3.960 0.000 0.000 0.269 18 G HA3 -0.341 3.619 3.960 0.000 0.000 0.269 18 G C 0.812 175.663 174.900 -0.082 0.000 1.289 18 G CA 0.514 45.572 45.100 -0.071 0.000 0.926 18 G HN 0.551 nan 8.290 nan 0.000 0.567 19 Q N -0.956 118.803 119.800 -0.068 0.000 2.084 19 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 19 Q C 2.794 178.743 176.000 -0.085 0.000 0.978 19 Q CA 1.624 57.389 55.803 -0.064 0.000 0.844 19 Q CB -0.173 28.540 28.738 -0.041 0.000 0.898 19 Q HN 0.533 nan 8.270 nan 0.000 0.426 20 L N 0.984 122.134 121.223 -0.122 0.000 2.129 20 L HA -0.199 4.141 4.340 0.000 0.000 0.212 20 L C 2.112 178.861 176.870 -0.202 0.000 1.087 20 L CA 1.997 56.715 54.840 -0.202 0.000 0.757 20 L CB -0.811 41.031 42.059 -0.361 0.000 0.896 20 L HN 0.154 nan 8.230 nan 0.000 0.434 21 A N -0.876 121.848 122.820 -0.160 0.000 1.858 21 A HA -0.265 4.055 4.320 0.000 0.000 0.216 21 A C 2.353 179.895 177.584 -0.071 0.000 1.190 21 A CA 1.753 53.715 52.037 -0.124 0.000 0.617 21 A CB -0.731 18.202 19.000 -0.112 0.000 0.827 21 A HN 0.589 nan 8.150 nan 0.000 0.443 22 E N -0.437 119.719 120.200 -0.073 0.000 2.106 22 E HA -0.134 4.216 4.350 0.000 0.000 0.192 22 E C 1.985 178.607 176.600 0.037 0.000 0.984 22 E CA 0.752 57.132 56.400 -0.032 0.000 0.806 22 E CB -0.166 29.494 29.700 -0.066 0.000 0.750 22 E HN 0.595 nan 8.360 nan 0.000 0.458 23 L N 0.664 121.872 121.223 -0.024 0.000 1.989 23 L HA -0.249 4.091 4.340 0.000 0.000 0.211 23 L C 2.682 179.498 176.870 -0.090 0.000 1.071 23 L CA 1.324 56.140 54.840 -0.040 0.000 0.749 23 L CB -0.294 41.737 42.059 -0.046 0.000 0.890 23 L HN 0.269 nan 8.230 nan 0.000 0.431 24 Q N -1.093 118.636 119.800 -0.118 0.000 2.096 24 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 24 Q C 1.780 177.689 176.000 -0.151 0.000 0.982 24 Q CA 2.058 57.745 55.803 -0.194 0.000 0.850 24 Q CB -0.590 28.055 28.738 -0.155 0.000 0.901 24 Q HN 0.627 nan 8.270 nan 0.000 0.422 25 W N 1.815 122.995 121.300 -0.200 0.000 2.335 25 W HA -0.225 4.435 4.660 -0.000 0.000 0.311 25 W C 2.107 178.518 176.519 -0.181 0.000 1.213 25 W CA 1.903 59.155 57.345 -0.155 0.000 1.274 25 W CB -0.098 29.298 29.460 -0.108 0.000 1.148 25 W HN 0.221 nan 8.180 nan 0.000 0.498 26 Q N -0.267 119.531 119.800 -0.004 0.000 1.990 26 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 26 Q C 2.316 178.107 176.000 -0.349 0.000 0.980 26 Q CA 1.824 57.525 55.803 -0.171 0.000 0.832 26 Q CB -0.540 28.188 28.738 -0.018 0.000 0.897 26 Q HN 0.267 nan 8.270 nan 0.000 0.427 27 R N 0.796 121.038 120.500 -0.429 0.000 2.115 27 R HA -0.224 4.116 4.340 0.000 0.000 0.239 27 R C 2.346 178.015 176.300 -1.051 0.000 1.133 27 R CA 1.949 57.604 56.100 -0.741 0.000 0.935 27 R CB -0.330 29.352 30.300 -1.031 0.000 0.853 27 R HN 0.365 nan 8.270 nan 0.000 0.433 28 Q N 0.321 119.482 119.800 -1.065 0.000 2.217 28 Q HA -0.269 4.071 4.340 0.000 0.000 0.209 28 Q C 2.163 177.943 176.000 -0.368 0.000 0.988 28 Q CA 1.620 56.936 55.803 -0.812 0.000 0.878 28 Q CB -0.122 28.334 28.738 -0.471 0.000 0.909 28 Q HN 0.506 nan 8.270 nan 0.000 0.424 29 Q N 0.387 119.963 119.800 -0.374 0.000 2.096 29 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 29 Q C 1.714 177.637 176.000 -0.128 0.000 0.982 29 Q CA 1.340 56.993 55.803 -0.251 0.000 0.850 29 Q CB 0.021 28.552 28.738 -0.344 0.000 0.901 29 Q HN 0.470 nan 8.270 nan 0.000 0.422 30 E N -0.653 119.461 120.200 -0.144 0.000 2.158 30 E HA -0.132 4.218 4.350 0.000 0.000 0.191 30 E C 1.636 178.320 176.600 0.141 0.000 0.982 30 E CA 0.401 56.796 56.400 -0.007 0.000 0.823 30 E CB 0.042 29.742 29.700 0.000 0.000 0.766 30 E HN 0.395 nan 8.360 nan 0.000 0.468 31 W N 1.457 122.648 121.300 -0.181 0.000 2.355 31 W HA -0.080 4.580 4.660 -0.000 0.000 0.309 31 W C 2.059 178.622 176.519 0.073 0.000 1.206 31 W CA 0.675 57.894 57.345 -0.210 0.000 1.284 31 W CB -0.732 28.270 29.460 -0.763 0.000 1.145 31 W HN 0.012 nan 8.180 nan 0.000 0.502 32 R N -0.026 120.702 120.500 0.379 0.000 2.241 32 R HA -0.125 4.215 4.340 0.000 0.000 0.224 32 R C 1.321 177.750 176.300 0.215 0.000 1.101 32 R CA 1.181 57.506 56.100 0.375 0.000 0.995 32 R CB -0.404 30.059 30.300 0.271 0.000 0.870 32 R HN 0.093 nan 8.270 nan 0.000 0.463 33 N N 0.354 119.148 118.700 0.157 0.000 2.280 33 N HA 0.024 4.764 4.740 0.000 0.000 0.192 33 N C -0.121 175.448 175.510 0.098 0.000 1.109 33 N CA 0.373 53.483 53.050 0.100 0.000 0.855 33 N CB 0.467 38.991 38.487 0.061 0.000 0.974 33 N HN 0.351 nan 8.380 nan 0.000 0.482 34 E N -0.591 119.688 120.200 0.131 0.000 2.790 34 E HA 0.447 4.797 4.350 0.000 0.000 0.256 34 E C 0.861 177.518 176.600 0.094 0.000 1.246 34 E CA -0.782 55.677 56.400 0.099 0.000 1.041 34 E CB 0.639 30.390 29.700 0.086 0.000 1.272 34 E HN 0.058 nan 8.360 nan 0.000 0.603 35 G N -0.512 108.327 108.800 0.065 0.000 2.624 35 G HA2 0.270 4.230 3.960 0.000 0.000 0.217 35 G HA3 0.270 4.230 3.960 0.000 0.000 0.217 35 G C 0.429 175.368 174.900 0.064 0.000 1.506 35 G CA 0.385 45.516 45.100 0.051 0.000 1.072 35 G HN 0.478 nan 8.290 nan 0.000 0.568 36 A N -2.146 120.696 122.820 0.036 0.000 2.035 36 A HA 0.530 4.850 4.320 0.000 0.000 0.208 36 A C 0.298 177.899 177.584 0.028 0.000 1.206 36 A CA 0.634 52.689 52.037 0.031 0.000 0.773 36 A CB 0.342 19.346 19.000 0.008 0.000 0.878 36 A HN 0.603 nan 8.150 nan 0.000 0.469 37 V N 1.996 121.919 119.914 0.015 0.000 2.419 37 V HA 0.382 4.502 4.120 0.000 0.000 0.287 37 V C -1.528 174.585 176.094 0.032 0.000 1.017 37 V CA -0.733 61.582 62.300 0.025 0.000 0.844 37 V CB 1.461 33.283 31.823 -0.001 0.000 1.011 37 V HN 0.304 nan 8.190 nan 0.000 0.429 38 E N 3.664 123.884 120.200 0.034 0.000 2.145 38 E HA 0.341 4.691 4.350 0.000 0.000 0.262 38 E C -0.211 176.423 176.600 0.057 0.000 0.883 38 E CA -0.678 55.741 56.400 0.030 0.000 0.748 38 E CB 2.301 31.988 29.700 -0.022 0.000 1.140 38 E HN 0.603 nan 8.360 nan 0.000 0.417 39 R N 4.045 124.624 120.500 0.132 0.000 2.489 39 R HA 0.211 4.551 4.340 0.000 0.000 0.287 39 R C 0.121 176.445 176.300 0.040 0.000 1.053 39 R CA 0.029 56.202 56.100 0.122 0.000 1.036 39 R CB 0.094 30.514 30.300 0.201 0.000 0.966 39 R HN 0.563 nan 8.270 nan 0.000 0.432 40 I N 0.723 121.295 120.570 0.003 0.000 2.509 40 I HA 0.309 4.479 4.170 0.000 0.000 0.293 40 I C 0.385 176.508 176.117 0.011 0.000 1.020 40 I CA -0.915 60.385 61.300 -0.000 0.000 1.088 40 I CB 2.362 40.346 38.000 -0.027 0.000 1.267 40 I HN 0.656 nan 8.210 nan 0.000 0.430 41 E N 2.763 122.979 120.200 0.026 0.000 2.077 41 E HA -0.028 4.322 4.350 0.000 0.000 0.193 41 E C -0.013 176.622 176.600 0.057 0.000 0.989 41 E CA 1.115 57.538 56.400 0.039 0.000 0.800 41 E CB 0.321 30.044 29.700 0.039 0.000 0.746 41 E HN 0.454 nan 8.360 nan 0.000 0.452 42 R N 0.406 120.932 120.500 0.043 0.000 2.628 42 R HA 0.365 4.705 4.340 0.000 0.000 0.288 42 R C -2.655 173.637 176.300 -0.013 0.000 0.980 42 R CA -2.476 53.645 56.100 0.035 0.000 0.891 42 R CB 1.013 31.341 30.300 0.047 0.000 1.188 42 R HN -0.072 nan 8.270 nan 0.000 0.450 43 P HA 0.098 nan 4.420 nan 0.000 0.266 43 P C 0.415 177.700 177.300 -0.025 0.000 1.195 43 P CA 0.126 63.164 63.100 -0.103 0.000 0.768 43 P CB 0.651 32.153 31.700 -0.331 0.000 0.838 44 T N 1.821 116.406 114.554 0.051 0.000 2.951 44 T HA -0.040 4.310 4.350 0.000 0.000 0.268 44 T C 0.611 175.287 174.700 -0.039 0.000 1.073 44 T CA 1.139 63.284 62.100 0.076 0.000 1.134 44 T CB -0.160 68.812 68.868 0.173 0.000 0.884 44 T HN 0.360 nan 8.240 nan 0.000 0.479 45 R N 0.789 121.170 120.500 -0.198 0.000 2.494 45 R HA 0.411 4.751 4.340 0.000 0.000 0.284 45 R C 0.643 176.722 176.300 -0.368 0.000 1.525 45 R CA -0.230 55.620 56.100 -0.416 0.000 1.460 45 R CB 0.524 30.302 30.300 -0.870 0.000 1.134 45 R HN 0.148 nan 8.270 nan 0.000 0.592 46 L N 1.930 123.052 121.223 -0.169 0.000 1.997 46 L HA -0.335 4.005 4.340 0.000 0.000 0.216 46 L C 2.175 178.965 176.870 -0.133 0.000 1.074 46 L CA 2.190 56.962 54.840 -0.113 0.000 0.763 46 L CB -0.146 41.972 42.059 0.098 0.000 0.890 46 L HN 0.697 nan 8.230 nan 0.000 0.434 47 D N -0.281 120.079 120.400 -0.067 0.000 2.116 47 D HA -0.316 4.324 4.640 0.000 0.000 0.193 47 D C 1.978 178.148 176.300 -0.216 0.000 0.998 47 D CA 1.706 55.634 54.000 -0.120 0.000 0.836 47 D CB -0.247 40.547 40.800 -0.010 0.000 0.951 47 D HN 0.163 nan 8.370 nan 0.000 0.449 48 K N 1.219 121.421 120.400 -0.330 0.000 2.057 48 K HA 0.014 4.334 4.320 0.000 0.000 0.206 48 K C 2.189 178.594 176.600 -0.326 0.000 1.050 48 K CA 1.627 57.675 56.287 -0.399 0.000 0.935 48 K CB -0.612 31.452 32.500 -0.726 0.000 0.715 48 K HN 0.181 nan 8.250 nan 0.000 0.439 49 A N 1.117 123.715 122.820 -0.370 0.000 1.835 49 A HA -0.186 4.134 4.320 0.000 0.000 0.215 49 A C 2.140 179.731 177.584 0.011 0.000 1.199 49 A CA 1.919 53.878 52.037 -0.130 0.000 0.615 49 A CB -0.648 18.159 19.000 -0.321 0.000 0.838 49 A HN 0.366 nan 8.150 nan 0.000 0.444 50 R N -0.623 119.868 120.500 -0.015 0.000 2.117 50 R HA -0.127 4.213 4.340 0.000 0.000 0.243 50 R C 2.578 178.862 176.300 -0.027 0.000 1.143 50 R CA 1.458 57.577 56.100 0.031 0.000 0.968 50 R CB -0.525 29.717 30.300 -0.098 0.000 0.863 50 R HN 0.538 nan 8.270 nan 0.000 0.444 51 S N 0.658 116.310 115.700 -0.079 0.000 2.382 51 S HA -0.163 4.307 4.470 0.000 0.000 0.228 51 S C 1.805 176.397 174.600 -0.012 0.000 1.027 51 S CA 1.278 59.440 58.200 -0.062 0.000 0.991 51 S CB 0.066 63.215 63.200 -0.085 0.000 0.823 51 S HN 0.358 nan 8.310 nan 0.000 0.469 52 Q N -1.118 118.691 119.800 0.015 0.000 2.331 52 Q HA 0.210 4.550 4.340 0.000 0.000 0.203 52 Q C 1.506 177.560 176.000 0.091 0.000 0.944 52 Q CA 0.693 56.532 55.803 0.058 0.000 0.892 52 Q CB 0.351 29.142 28.738 0.088 0.000 0.983 52 Q HN 0.678 nan 8.270 nan 0.000 0.482 53 G N -0.534 108.325 108.800 0.098 0.000 3.246 53 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 53 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 53 G C -0.330 174.629 174.900 0.099 0.000 0.978 53 G CA -0.520 44.643 45.100 0.104 0.000 0.825 53 G HN 0.284 nan 8.290 nan 0.000 0.546 54 Y N 2.391 122.689 120.300 -0.003 0.000 2.890 54 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 54 Y C 0.354 176.237 175.900 -0.028 0.000 1.269 54 Y CA 0.977 59.068 58.100 -0.016 0.000 1.517 54 Y CB 0.460 38.918 38.460 -0.003 0.000 1.314 54 Y HN 0.100 nan 8.280 nan 0.000 0.622 55 K N 4.049 123.950 120.400 -0.832 0.000 2.550 55 K HA 0.550 4.870 4.320 0.000 0.000 0.252 55 K C -1.436 174.670 176.600 -0.824 0.000 0.943 55 K CA -0.727 55.196 56.287 -0.607 0.000 0.806 55 K CB 1.763 34.082 32.500 -0.302 0.000 1.289 55 K HN 0.695 nan 8.250 nan 0.000 0.435 56 A N 3.824 126.360 122.820 -0.474 0.000 2.785 56 A HA 0.167 4.487 4.320 0.000 0.000 0.294 56 A C -0.207 177.254 177.584 -0.205 0.000 1.597 56 A CA 0.623 52.500 52.037 -0.266 0.000 1.283 56 A CB -0.343 18.629 19.000 -0.046 0.000 1.088 56 A HN 0.662 nan 8.150 nan 0.000 0.568 57 K N 1.266 121.518 120.400 -0.247 0.000 2.548 57 K HA 0.323 4.643 4.320 0.000 0.000 0.282 57 K C -0.913 175.555 176.600 -0.221 0.000 1.006 57 K CA -0.701 55.465 56.287 -0.203 0.000 0.892 57 K CB 1.196 33.568 32.500 -0.213 0.000 1.499 57 K HN 0.646 nan 8.250 nan 0.000 0.433 58 Q N 0.203 119.852 119.800 -0.252 0.000 2.297 58 Q HA 0.284 4.624 4.340 0.000 0.000 0.267 58 Q C 0.485 176.189 176.000 -0.494 0.000 1.006 58 Q CA 1.130 56.719 55.803 -0.357 0.000 0.896 58 Q CB 0.920 29.386 28.738 -0.454 0.000 1.186 58 Q HN 0.908 nan 8.270 nan 0.000 0.392 59 G N 1.400 109.989 108.800 -0.351 0.000 2.159 59 G HA2 -0.216 3.744 3.960 0.000 0.000 0.227 59 G HA3 -0.216 3.744 3.960 0.000 0.000 0.227 59 G C -0.149 174.631 174.900 -0.201 0.000 0.986 59 G CA -0.231 44.712 45.100 -0.262 0.000 0.651 59 G HN 0.471 nan 8.290 nan 0.000 0.523 60 V N 1.357 121.149 119.914 -0.204 0.000 2.347 60 V HA 0.754 4.874 4.120 0.000 0.000 0.280 60 V C 0.161 176.175 176.094 -0.133 0.000 1.021 60 V CA -0.640 61.549 62.300 -0.185 0.000 0.847 60 V CB 1.342 33.006 31.823 -0.265 0.000 0.990 60 V HN 0.286 nan 8.190 nan 0.000 0.444 61 I N 4.766 125.253 120.570 -0.139 0.000 2.846 61 I HA 0.720 4.890 4.170 0.000 0.000 0.307 61 I C -0.336 175.705 176.117 -0.128 0.000 1.053 61 I CA -0.632 60.568 61.300 -0.168 0.000 1.050 61 I CB 2.342 40.132 38.000 -0.351 0.000 1.239 61 I HN 0.307 nan 8.210 nan 0.000 0.439 62 V N 2.415 122.257 119.914 -0.119 0.000 2.925 62 V HA 0.951 5.071 4.120 0.000 0.000 0.311 62 V C -0.782 175.241 176.094 -0.118 0.000 1.104 62 V CA -0.770 61.471 62.300 -0.097 0.000 0.954 62 V CB 1.775 33.577 31.823 -0.035 0.000 1.022 62 V HN 0.884 nan 8.190 nan 0.000 0.427 63 A N 3.131 125.887 122.820 -0.107 0.000 2.465 63 A HA 0.750 5.070 4.320 0.000 0.000 0.292 63 A C -0.780 176.756 177.584 -0.080 0.000 1.041 63 A CA -0.702 51.312 52.037 -0.037 0.000 0.718 63 A CB 1.503 20.571 19.000 0.114 0.000 1.266 63 A HN 0.823 nan 8.150 nan 0.000 0.403 64 R N 1.807 122.237 120.500 -0.117 0.000 2.340 64 R HA 0.585 4.925 4.340 0.000 0.000 0.300 64 R C -1.351 174.916 176.300 -0.055 0.000 1.069 64 R CA -0.061 55.933 56.100 -0.178 0.000 0.984 64 R CB 0.738 30.801 30.300 -0.395 0.000 1.003 64 R HN 0.481 nan 8.270 nan 0.000 0.459 65 V N 4.170 124.090 119.914 0.011 0.000 2.483 65 V HA 0.240 4.360 4.120 0.000 0.000 0.297 65 V C -0.397 175.747 176.094 0.083 0.000 1.027 65 V CA -0.796 61.536 62.300 0.055 0.000 0.855 65 V CB 1.684 33.525 31.823 0.029 0.000 0.995 65 V HN 0.950 nan 8.190 nan 0.000 0.424 66 S N 4.482 120.208 115.700 0.043 0.000 2.508 66 S HA 0.853 5.323 4.470 0.000 0.000 0.284 66 S C -0.707 173.805 174.600 -0.147 0.000 1.192 66 S CA -0.588 57.497 58.200 -0.192 0.000 1.070 66 S CB 1.793 64.777 63.200 -0.361 0.000 1.004 66 S HN 0.450 nan 8.310 nan 0.000 0.493 67 V N 3.351 123.155 119.914 -0.182 0.000 2.876 67 V HA 0.589 4.709 4.120 0.000 0.000 0.312 67 V C 0.008 176.013 176.094 -0.147 0.000 1.085 67 V CA -1.158 61.077 62.300 -0.109 0.000 0.945 67 V CB 2.087 33.886 31.823 -0.041 0.000 1.017 67 V HN 1.090 nan 8.190 nan 0.000 0.428 68 R N 2.941 123.380 120.500 -0.102 0.000 2.643 68 R HA 0.287 4.627 4.340 0.000 0.000 0.270 68 R C -0.508 175.750 176.300 -0.071 0.000 1.061 68 R CA -0.135 55.908 56.100 -0.094 0.000 1.107 68 R CB 0.086 30.351 30.300 -0.059 0.000 0.999 68 R HN 0.655 nan 8.270 nan 0.000 0.460 69 K N 0.945 121.304 120.400 -0.070 0.000 2.126 69 K HA 0.506 4.826 4.320 0.000 0.000 0.257 69 K C 0.127 176.714 176.600 -0.021 0.000 1.007 69 K CA 0.519 56.781 56.287 -0.040 0.000 0.928 69 K CB 0.920 33.397 32.500 -0.039 0.000 1.013 69 K HN 0.945 nan 8.250 nan 0.000 0.473 70 G N 0.311 109.106 108.800 -0.007 0.000 2.483 70 G HA2 -0.184 3.776 3.960 0.000 0.000 0.521 70 G HA3 -0.184 3.776 3.960 0.000 0.000 0.521 70 G C -0.326 174.575 174.900 0.001 0.000 1.278 70 G CA -0.392 44.707 45.100 -0.002 0.000 0.965 70 G HN 0.681 nan 8.290 nan 0.000 0.504 71 S N -0.141 115.561 115.700 0.003 0.000 2.625 71 S HA 0.777 5.247 4.470 0.000 0.000 0.262 71 S C 1.097 175.698 174.600 0.003 0.000 1.223 71 S CA 0.736 58.939 58.200 0.005 0.000 0.993 71 S CB 0.731 63.935 63.200 0.007 0.000 1.051 71 S HN 2.457 nan 8.310 nan 0.000 0.562 72 A N 0.143 122.966 122.820 0.005 0.000 2.498 72 A HA 0.444 4.764 4.320 0.000 0.000 0.239 72 A C 0.241 177.827 177.584 0.003 0.000 1.068 72 A CA -0.338 51.702 52.037 0.005 0.000 0.766 72 A CB -0.333 18.672 19.000 0.008 0.000 1.003 72 A HN 0.650 nan 8.150 nan 0.000 0.497 73 R N 1.252 121.753 120.500 0.002 0.000 3.570 73 R HA 0.221 4.561 4.340 0.000 0.000 0.233 73 R C -0.058 176.243 176.300 0.002 0.000 1.492 73 R CA 0.244 56.344 56.100 -0.000 0.000 1.504 73 R CB -0.038 30.261 30.300 -0.003 0.000 1.314 73 R HN 0.679 nan 8.270 nan 0.000 0.687 74 K N 1.103 121.506 120.400 0.005 0.000 2.110 74 K HA 0.368 4.688 4.320 0.000 0.000 0.263 74 K C -0.304 176.299 176.600 0.004 0.000 0.975 74 K CA -0.699 55.593 56.287 0.007 0.000 0.895 74 K CB 1.001 33.510 32.500 0.014 0.000 1.060 74 K HN 0.276 nan 8.250 nan 0.000 0.448 75 R N 2.526 123.028 120.500 0.003 0.000 2.404 75 R HA 0.214 4.554 4.340 0.000 0.000 0.291 75 R C 0.083 176.379 176.300 -0.007 0.000 1.025 75 R CA -0.694 55.402 56.100 -0.007 0.000 0.991 75 R CB 1.118 31.413 30.300 -0.008 0.000 1.053 75 R HN 0.509 nan 8.270 nan 0.000 0.479 76 R N 3.055 123.533 120.500 -0.037 0.000 2.643 76 R HA -0.017 4.323 4.340 0.000 0.000 0.270 76 R C 0.338 176.570 176.300 -0.114 0.000 1.061 76 R CA -0.372 55.682 56.100 -0.077 0.000 1.107 76 R CB 0.504 30.712 30.300 -0.154 0.000 0.999 76 R HN 0.712 nan 8.270 nan 0.000 0.460 77 H N 2.689 121.759 119.070 0.000 0.000 3.038 77 H HA -0.038 4.518 4.556 0.000 0.000 0.338 77 H C -0.559 174.769 175.328 0.000 0.000 1.041 77 H CA 0.481 56.529 56.048 0.000 0.000 1.394 77 H CB 0.682 30.444 29.762 0.000 0.000 1.357 77 H HN 0.615 nan 8.280 nan 0.000 0.600 78 K N 1.706 122.131 120.400 0.042 0.000 2.355 78 K HA 0.351 4.671 4.320 0.000 0.000 0.198 78 K C 0.257 176.895 176.600 0.062 0.000 1.039 78 K CA 0.299 56.588 56.287 0.003 0.000 1.075 78 K CB 0.977 33.474 32.500 -0.005 0.000 0.870 78 K HN 0.699 nan 8.250 nan 0.000 0.540 79 A N 0.372 123.266 122.820 0.123 0.000 2.486 79 A HA 0.670 4.990 4.320 0.000 0.000 0.277 79 A C -0.398 177.257 177.584 0.119 0.000 1.282 79 A CA -0.513 51.582 52.037 0.096 0.000 0.784 79 A CB 0.195 19.227 19.000 0.054 0.000 1.350 79 A HN 0.110 nan 8.150 nan 0.000 0.454 80 G N -0.349 108.483 108.800 0.053 0.000 2.265 80 G HA2 0.458 4.418 3.960 0.000 0.000 0.240 80 G HA3 0.458 4.418 3.960 0.000 0.000 0.240 80 G C -0.272 174.604 174.900 -0.040 0.000 1.270 80 G CA 0.340 45.447 45.100 0.011 0.000 0.901 80 G HN 0.599 nan 8.290 nan 0.000 0.507 81 R N -0.030 120.399 120.500 -0.119 0.000 2.566 81 R HA 0.308 4.648 4.340 0.000 0.000 0.271 81 R C 0.142 176.344 176.300 -0.163 0.000 1.071 81 R CA -0.887 55.103 56.100 -0.182 0.000 0.915 81 R CB 1.331 31.393 30.300 -0.396 0.000 1.228 81 R HN 0.837 nan 8.270 nan 0.000 0.449 82 R N 0.937 121.371 120.500 -0.109 0.000 2.582 82 R HA 0.244 4.584 4.340 0.000 0.000 0.271 82 R C 0.683 176.926 176.300 -0.094 0.000 1.078 82 R CA 0.227 56.279 56.100 -0.080 0.000 1.127 82 R CB 0.776 31.046 30.300 -0.050 0.000 1.038 82 R HN 0.779 nan 8.270 nan 0.000 0.500 83 S N 1.154 116.813 115.700 -0.069 0.000 2.400 83 S HA -0.257 4.213 4.470 0.000 0.000 0.234 83 S C 1.609 176.180 174.600 -0.048 0.000 1.049 83 S CA 1.263 59.429 58.200 -0.057 0.000 1.039 83 S CB -0.288 62.894 63.200 -0.030 0.000 0.856 83 S HN 0.690 nan 8.310 nan 0.000 0.465 84 K N 0.993 121.369 120.400 -0.041 0.000 2.147 84 K HA 0.020 4.340 4.320 0.000 0.000 0.205 84 K C 1.193 177.774 176.600 -0.032 0.000 1.049 84 K CA 0.822 57.092 56.287 -0.029 0.000 0.936 84 K CB -0.118 32.368 32.500 -0.023 0.000 0.722 84 K HN 0.368 nan 8.250 nan 0.000 0.446 85 R N 0.272 120.739 120.500 -0.056 0.000 2.552 85 R HA 0.137 4.477 4.340 0.000 0.000 0.314 85 R C 0.794 177.045 176.300 -0.081 0.000 1.041 85 R CA 0.066 56.133 56.100 -0.055 0.000 1.076 85 R CB 0.383 30.648 30.300 -0.057 0.000 1.290 85 R HN 0.278 nan 8.270 nan 0.000 0.563 86 Q N 0.030 119.776 119.800 -0.089 0.000 2.247 86 Q HA 0.175 4.515 4.340 0.000 0.000 0.204 86 Q C 0.631 176.691 176.000 0.100 0.000 0.872 86 Q CA -0.127 55.638 55.803 -0.062 0.000 0.951 86 Q CB 1.135 29.795 28.738 -0.131 0.000 1.099 86 Q HN 0.204 nan 8.270 nan 0.000 0.501 87 G N -0.291 108.541 108.800 0.053 0.000 2.527 87 G HA2 0.299 4.259 3.960 0.000 0.000 0.248 87 G HA3 0.299 4.259 3.960 0.000 0.000 0.248 87 G C 0.430 175.368 174.900 0.062 0.000 1.231 87 G CA -0.284 44.847 45.100 0.052 0.000 0.838 87 G HN 0.072 nan 8.290 nan 0.000 0.570 88 V N 0.480 120.422 119.914 0.046 0.000 3.415 88 V HA 0.003 4.123 4.120 0.000 0.000 0.204 88 V C 2.662 178.769 176.094 0.022 0.000 1.365 88 V CA 1.332 63.653 62.300 0.035 0.000 1.310 88 V CB -0.313 31.527 31.823 0.029 0.000 1.231 88 V HN 0.674 nan 8.190 nan 0.000 0.538 89 T N 0.873 115.439 114.554 0.020 0.000 2.746 89 T HA -0.163 4.187 4.350 0.000 0.000 0.267 89 T C 1.715 176.423 174.700 0.013 0.000 1.039 89 T CA 1.670 63.779 62.100 0.014 0.000 1.142 89 T CB -0.186 68.690 68.868 0.013 0.000 0.866 89 T HN 0.310 nan 8.240 nan 0.000 0.444 90 R N 0.086 120.594 120.500 0.014 0.000 2.317 90 R HA 0.322 4.662 4.340 0.000 0.000 0.208 90 R C 0.059 176.367 176.300 0.012 0.000 0.914 90 R CA -0.077 56.031 56.100 0.013 0.000 1.060 90 R CB 0.025 30.332 30.300 0.012 0.000 1.015 90 R HN 0.382 nan 8.270 nan 0.000 0.498 91 I N 2.062 122.640 120.570 0.014 0.000 2.441 91 I HA 0.033 4.203 4.170 0.000 0.000 0.287 91 I C 0.615 176.739 176.117 0.011 0.000 1.049 91 I CA 0.147 61.455 61.300 0.013 0.000 1.381 91 I CB 1.194 39.203 38.000 0.016 0.000 1.409 91 I HN 0.074 nan 8.210 nan 0.000 0.523 92 T N 3.944 118.504 114.554 0.010 0.000 2.930 92 T HA 0.569 4.919 4.350 0.000 0.000 0.290 92 T C -0.104 174.601 174.700 0.009 0.000 1.052 92 T CA -1.221 60.884 62.100 0.009 0.000 1.017 92 T CB 1.653 70.527 68.868 0.010 0.000 1.137 92 T HN 0.385 nan 8.240 nan 0.000 0.511 93 R N 0.604 121.108 120.500 0.008 0.000 2.500 93 R HA 0.396 4.737 4.340 0.000 0.000 0.275 93 R C 1.015 177.320 176.300 0.007 0.000 1.051 93 R CA -0.712 55.392 56.100 0.007 0.000 1.088 93 R CB 0.987 31.290 30.300 0.006 0.000 1.063 93 R HN 0.718 nan 8.270 nan 0.000 0.511 94 R N 0.573 121.077 120.500 0.007 0.000 2.299 94 R HA 0.028 4.368 4.340 0.000 0.000 0.197 94 R C 0.527 176.829 176.300 0.004 0.000 0.971 94 R CA 0.596 56.700 56.100 0.006 0.000 1.030 94 R CB 0.188 30.492 30.300 0.007 0.000 0.932 94 R HN 0.329 nan 8.270 nan 0.000 0.477 95 K N 2.178 122.579 120.400 0.002 0.000 2.130 95 K HA 0.033 4.353 4.320 0.000 0.000 0.268 95 K C -0.782 175.814 176.600 -0.008 0.000 0.983 95 K CA -0.658 55.626 56.287 -0.004 0.000 0.893 95 K CB 0.970 33.468 32.500 -0.002 0.000 1.066 95 K HN -0.042 nan 8.250 nan 0.000 0.450 96 D N 3.722 124.113 120.400 -0.016 0.000 2.253 96 D HA 0.043 4.683 4.640 0.000 0.000 0.249 96 D C 1.396 177.675 176.300 -0.035 0.000 1.049 96 D CA -0.410 53.581 54.000 -0.015 0.000 0.929 96 D CB 0.966 41.762 40.800 -0.008 0.000 1.176 96 D HN 0.503 nan 8.370 nan 0.000 0.437 97 I N 0.179 120.741 120.570 -0.013 0.000 2.229 97 I HA -0.372 3.798 4.170 0.000 0.000 0.250 97 I C 2.554 178.597 176.117 -0.123 0.000 1.096 97 I CA 1.603 62.893 61.300 -0.016 0.000 1.358 97 I CB -0.290 37.744 38.000 0.056 0.000 1.047 97 I HN 0.566 nan 8.210 nan 0.000 0.422 98 Q N 0.919 120.573 119.800 -0.243 0.000 2.167 98 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 98 Q C 2.293 178.086 176.000 -0.345 0.000 0.970 98 Q CA 1.349 56.779 55.803 -0.622 0.000 0.855 98 Q CB 0.017 28.455 28.738 -0.500 0.000 0.911 98 Q HN 0.340 nan 8.270 nan 0.000 0.438 99 R N -0.805 119.582 120.500 -0.188 0.000 2.193 99 R HA -0.009 4.331 4.340 0.000 0.000 0.213 99 R C 1.892 178.122 176.300 -0.116 0.000 1.055 99 R CA 0.682 56.701 56.100 -0.135 0.000 0.995 99 R CB 0.260 30.509 30.300 -0.085 0.000 0.893 99 R HN 0.150 nan 8.270 nan 0.000 0.459 100 V N 0.192 120.045 119.914 -0.100 0.000 2.407 100 V HA -0.107 4.013 4.120 0.000 0.000 0.245 100 V C 2.284 178.337 176.094 -0.070 0.000 1.041 100 V CA 1.767 64.030 62.300 -0.062 0.000 1.040 100 V CB -0.431 31.369 31.823 -0.038 0.000 0.671 100 V HN 0.444 nan 8.190 nan 0.000 0.455 101 A N -0.253 122.505 122.820 -0.103 0.000 1.933 101 A HA -0.232 4.088 4.320 0.000 0.000 0.218 101 A C 2.166 179.697 177.584 -0.089 0.000 1.175 101 A CA 1.806 53.794 52.037 -0.081 0.000 0.628 101 A CB -0.446 18.502 19.000 -0.087 0.000 0.814 101 A HN 0.613 nan 8.150 nan 0.000 0.444 102 E N -0.285 119.832 120.200 -0.138 0.000 2.110 102 E HA -0.197 4.153 4.350 0.000 0.000 0.193 102 E C 2.000 178.506 176.600 -0.157 0.000 0.988 102 E CA 1.337 57.652 56.400 -0.142 0.000 0.804 102 E CB -0.149 29.452 29.700 -0.165 0.000 0.745 102 E HN 0.740 nan 8.360 nan 0.000 0.458 103 E N 0.600 120.704 120.200 -0.160 0.000 2.046 103 E HA -0.122 4.228 4.350 0.000 0.000 0.190 103 E C 2.130 178.726 176.600 -0.007 0.000 0.982 103 E CA 0.557 56.851 56.400 -0.176 0.000 0.800 103 E CB -0.087 29.573 29.700 -0.067 0.000 0.756 103 E HN 0.137 nan 8.360 nan 0.000 0.449 104 R N 0.522 121.031 120.500 0.014 0.000 2.200 104 R HA -0.107 4.233 4.340 0.000 0.000 0.234 104 R C 2.158 178.482 176.300 0.039 0.000 1.127 104 R CA 0.987 57.109 56.100 0.036 0.000 0.989 104 R CB -0.175 30.133 30.300 0.014 0.000 0.869 104 R HN 0.111 nan 8.270 nan 0.000 0.459 105 A N -0.123 122.722 122.820 0.042 0.000 1.878 105 A HA -0.065 4.255 4.320 0.000 0.000 0.213 105 A C 2.107 179.807 177.584 0.194 0.000 1.192 105 A CA 1.129 53.238 52.037 0.120 0.000 0.619 105 A CB -0.400 18.657 19.000 0.096 0.000 0.837 105 A HN 0.232 nan 8.150 nan 0.000 0.446 106 S N -0.677 115.080 115.700 0.096 0.000 2.399 106 S HA -0.146 4.324 4.470 0.000 0.000 0.231 106 S C 2.124 176.857 174.600 0.222 0.000 1.022 106 S CA 1.366 59.641 58.200 0.124 0.000 0.983 106 S CB -0.336 62.811 63.200 -0.088 0.000 0.803 106 S HN 0.567 nan 8.310 nan 0.000 0.480 107 R N -0.245 120.387 120.500 0.220 0.000 2.115 107 R HA 0.013 4.353 4.340 0.000 0.000 0.226 107 R C 2.234 178.550 176.300 0.026 0.000 1.100 107 R CA 1.581 57.787 56.100 0.177 0.000 0.980 107 R CB -0.482 29.916 30.300 0.164 0.000 0.875 107 R HN 0.354 nan 8.270 nan 0.000 0.445 108 T N 0.019 114.533 114.554 -0.068 0.000 2.867 108 T HA -0.051 4.299 4.350 0.000 0.000 0.268 108 T C 0.183 174.561 174.700 -0.536 0.000 1.057 108 T CA 1.039 62.930 62.100 -0.349 0.000 1.136 108 T CB 0.011 68.558 68.868 -0.536 0.000 0.874 108 T HN 0.031 nan 8.240 nan 0.000 0.466 109 F N 1.723 121.690 119.950 0.028 0.000 2.371 109 F HA 0.322 4.849 4.527 0.000 0.000 0.343 109 F C -1.716 174.105 175.800 0.036 0.000 1.150 109 F CA -2.537 55.476 58.000 0.022 0.000 1.220 109 F CB 1.281 40.286 39.000 0.009 0.000 1.475 109 F HN -0.059 nan 8.300 nan 0.000 0.521 110 P HA -0.170 nan 4.420 nan 0.000 0.229 110 P C 0.570 177.934 177.300 0.106 0.000 1.150 110 P CA 1.281 64.447 63.100 0.111 0.000 0.765 110 P CB 0.241 31.974 31.700 0.055 0.000 0.783 111 N N -0.587 118.182 118.700 0.116 0.000 2.368 111 N HA 0.025 4.765 4.740 0.000 0.000 0.178 111 N C 0.851 176.402 175.510 0.069 0.000 1.076 111 N CA 0.139 53.237 53.050 0.081 0.000 0.889 111 N CB -0.643 37.886 38.487 0.070 0.000 1.040 111 N HN 0.171 nan 8.380 nan 0.000 0.463 112 L N 0.724 122.002 121.223 0.090 0.000 2.468 112 L HA 0.418 4.758 4.340 0.000 0.000 0.254 112 L C 0.401 177.289 176.870 0.029 0.000 1.171 112 L CA -0.673 54.186 54.840 0.032 0.000 0.809 112 L CB 0.550 42.603 42.059 -0.009 0.000 1.155 112 L HN -0.089 nan 8.230 nan 0.000 0.473 113 R N -0.017 120.468 120.500 -0.025 0.000 2.621 113 R HA 0.482 4.822 4.340 0.000 0.000 0.292 113 R C -1.261 175.004 176.300 -0.058 0.000 0.969 113 R CA -0.943 55.139 56.100 -0.030 0.000 0.887 113 R CB 2.264 32.536 30.300 -0.047 0.000 1.180 113 R HN 0.255 nan 8.270 nan 0.000 0.450 114 V N 4.251 124.132 119.914 -0.055 0.000 2.585 114 V HA -0.054 4.066 4.120 0.000 0.000 0.296 114 V C 1.116 177.195 176.094 -0.025 0.000 1.035 114 V CA 0.274 62.538 62.300 -0.059 0.000 1.084 114 V CB 0.942 32.711 31.823 -0.089 0.000 0.953 114 V HN 0.669 nan 8.190 nan 0.000 0.483 115 L N 3.698 124.912 121.223 -0.015 0.000 2.349 115 L HA 0.409 4.750 4.340 0.000 0.000 0.200 115 L C 0.677 177.592 176.870 0.074 0.000 1.064 115 L CA 1.424 56.289 54.840 0.042 0.000 0.821 115 L CB 0.424 42.492 42.059 0.015 0.000 1.027 115 L HN 0.822 nan 8.230 nan 0.000 0.476 116 N N -1.306 117.417 118.700 0.039 0.000 3.395 116 N HA 0.249 4.989 4.740 0.000 0.000 0.293 116 N C -1.471 174.044 175.510 0.009 0.000 1.489 116 N CA 0.465 53.540 53.050 0.042 0.000 0.871 116 N CB 1.526 40.063 38.487 0.084 0.000 1.649 116 N HN 0.164 nan 8.380 nan 0.000 0.501 117 S N -0.783 114.933 115.700 0.027 0.000 2.595 117 S HA 0.750 5.220 4.470 0.000 0.000 0.270 117 S C -1.879 172.776 174.600 0.092 0.000 1.145 117 S CA -0.769 57.407 58.200 -0.040 0.000 0.825 117 S CB 1.531 64.663 63.200 -0.114 0.000 1.107 117 S HN 0.646 nan 8.310 nan 0.000 0.461 118 Y N -1.327 119.001 120.300 0.046 0.000 2.655 118 Y HA 0.856 5.406 4.550 0.000 0.000 0.336 118 Y C -0.315 175.682 175.900 0.161 0.000 1.154 118 Y CA -0.910 57.231 58.100 0.069 0.000 1.055 118 Y CB 0.939 39.374 38.460 -0.042 0.000 1.295 118 Y HN 0.868 nan 8.280 nan 0.000 0.465 119 S N 0.275 116.176 115.700 0.335 0.000 2.554 119 S HA 0.532 5.002 4.470 0.000 0.000 0.278 119 S C -0.069 174.600 174.600 0.116 0.000 1.242 119 S CA -0.062 58.182 58.200 0.073 0.000 1.051 119 S CB 0.894 64.120 63.200 0.043 0.000 0.986 119 S HN 1.307 nan 8.310 nan 0.000 0.502 120 V N 1.482 121.457 119.914 0.101 0.000 2.988 120 V HA 0.738 4.858 4.120 0.000 0.000 0.356 120 V C 0.784 177.268 176.094 0.650 0.000 1.380 120 V CA 0.193 62.656 62.300 0.271 0.000 1.184 120 V CB -0.904 31.064 31.823 0.240 0.000 1.204 120 V HN 1.389 nan 8.190 nan 0.000 0.530 121 G N 0.712 109.820 108.800 0.513 0.000 2.483 121 G HA2 0.227 4.186 3.960 0.000 0.000 0.521 121 G HA3 0.227 4.186 3.960 0.000 0.000 0.521 121 G C -0.880 174.307 174.900 0.478 0.000 1.278 121 G CA -0.030 45.372 45.100 0.503 0.000 0.965 121 G HN 1.561 nan 8.290 nan 0.000 0.504 122 Q N -0.966 119.103 119.800 0.448 0.000 2.721 122 Q HA 0.586 4.926 4.340 0.000 0.000 0.282 122 Q C -1.002 175.178 176.000 0.301 0.000 0.932 122 Q CA -0.228 55.773 55.803 0.330 0.000 0.816 122 Q CB 1.598 30.409 28.738 0.122 0.000 1.506 122 Q HN 0.861 nan 8.270 nan 0.000 0.399 123 D N 0.805 121.333 120.400 0.213 0.000 2.538 123 D HA 0.352 4.992 4.640 0.000 0.000 0.262 123 D C 1.043 177.389 176.300 0.077 0.000 1.186 123 D CA 0.061 54.169 54.000 0.179 0.000 1.090 123 D CB -0.363 40.575 40.800 0.230 0.000 1.187 123 D HN 0.672 nan 8.370 nan 0.000 0.614 124 G N -1.519 107.319 108.800 0.063 0.000 2.534 124 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 124 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 124 G C 1.048 175.951 174.900 0.006 0.000 1.128 124 G CA 0.512 45.633 45.100 0.036 0.000 0.784 124 G HN 0.571 nan 8.290 nan 0.000 0.542 125 R N -0.612 119.876 120.500 -0.021 0.000 2.538 125 R HA 0.250 4.590 4.340 0.000 0.000 0.372 125 R C 0.008 176.238 176.300 -0.117 0.000 0.950 125 R CA -0.267 55.803 56.100 -0.050 0.000 1.168 125 R CB -0.117 30.164 30.300 -0.031 0.000 1.542 125 R HN 0.465 nan 8.270 nan 0.000 0.536 126 Q N 0.705 120.385 119.800 -0.200 0.000 2.575 126 Q HA 0.479 4.819 4.340 0.000 0.000 0.290 126 Q C -1.820 173.911 176.000 -0.449 0.000 0.963 126 Q CA -1.178 54.411 55.803 -0.357 0.000 0.783 126 Q CB 1.878 30.305 28.738 -0.519 0.000 1.467 126 Q HN -0.006 nan 8.270 nan 0.000 0.402 127 K N 0.833 120.976 120.400 -0.430 0.000 2.316 127 K HA 0.522 4.842 4.320 0.000 0.000 0.251 127 K C -1.339 175.054 176.600 -0.346 0.000 0.934 127 K CA -0.636 55.481 56.287 -0.284 0.000 0.802 127 K CB 1.915 34.365 32.500 -0.083 0.000 1.171 127 K HN 0.448 nan 8.250 nan 0.000 0.426 128 W N 1.710 122.977 121.300 -0.056 0.000 2.573 128 W HA 0.320 4.980 4.660 -0.000 0.000 0.326 128 W C -0.042 176.297 176.519 -0.301 0.000 1.049 128 W CA -0.426 56.850 57.345 -0.114 0.000 1.220 128 W CB 1.616 31.015 29.460 -0.102 0.000 1.373 128 W HN 0.655 nan 8.180 nan 0.000 0.507 129 H N 0.134 119.247 119.070 0.072 0.000 2.865 129 H HA 0.312 4.868 4.556 0.000 0.000 0.372 129 H C -0.904 174.281 175.328 -0.238 0.000 1.173 129 H CA -0.712 55.286 56.048 -0.083 0.000 1.147 129 H CB 2.443 32.155 29.762 -0.085 0.000 1.805 129 H HN 0.213 nan 8.280 nan 0.000 0.553 130 E N 1.493 121.474 120.200 -0.364 0.000 2.182 130 E HA 0.322 4.672 4.350 0.000 0.000 0.258 130 E C -0.937 175.369 176.600 -0.490 0.000 0.879 130 E CA -0.588 55.508 56.400 -0.506 0.000 0.754 130 E CB 2.240 31.506 29.700 -0.723 0.000 1.162 130 E HN 0.156 nan 8.360 nan 0.000 0.419 131 V N 4.240 124.006 119.914 -0.247 0.000 2.686 131 V HA 0.324 4.444 4.120 0.000 0.000 0.295 131 V C 0.301 176.313 176.094 -0.136 0.000 1.057 131 V CA -0.416 61.783 62.300 -0.169 0.000 1.012 131 V CB 1.074 32.835 31.823 -0.102 0.000 1.006 131 V HN 0.599 nan 8.190 nan 0.000 0.477 132 I N 5.014 125.536 120.570 -0.080 0.000 2.355 132 I HA 0.414 4.584 4.170 0.000 0.000 0.288 132 I C -0.793 175.285 176.117 -0.064 0.000 0.999 132 I CA -0.295 60.986 61.300 -0.032 0.000 1.163 132 I CB 1.338 39.375 38.000 0.062 0.000 1.316 132 I HN 0.374 nan 8.210 nan 0.000 0.454 133 L N 7.159 128.311 121.223 -0.119 0.000 2.322 133 L HA 0.606 4.946 4.340 0.000 0.000 0.269 133 L C -0.476 176.304 176.870 -0.150 0.000 1.012 133 L CA -0.588 54.164 54.840 -0.148 0.000 0.815 133 L CB 1.642 43.561 42.059 -0.233 0.000 1.295 133 L HN 0.326 nan 8.230 nan 0.000 0.438 134 I N 0.784 121.269 120.570 -0.141 0.000 2.533 134 I HA 0.228 4.398 4.170 0.000 0.000 0.290 134 I C -0.861 175.183 176.117 -0.121 0.000 1.056 134 I CA -0.529 60.680 61.300 -0.151 0.000 1.057 134 I CB 1.834 39.717 38.000 -0.195 0.000 1.240 134 I HN 0.551 nan 8.210 nan 0.000 0.423 135 D N 8.753 129.093 120.400 -0.100 0.000 2.352 135 D HA 0.225 4.865 4.640 0.000 0.000 0.245 135 D C -1.511 174.765 176.300 -0.041 0.000 1.224 135 D CA -1.917 52.057 54.000 -0.043 0.000 0.879 135 D CB 1.474 42.278 40.800 0.006 0.000 1.057 135 D HN 0.238 nan 8.370 nan 0.000 0.491 136 P HA -0.047 nan 4.420 nan 0.000 0.234 136 P C 0.323 177.609 177.300 -0.024 0.000 1.167 136 P CA 0.455 63.520 63.100 -0.058 0.000 0.763 136 P CB 0.559 32.227 31.700 -0.054 0.000 0.835 137 N N -1.564 117.137 118.700 0.001 0.000 2.282 137 N HA -0.024 4.716 4.740 0.000 0.000 0.185 137 N C 0.600 176.115 175.510 0.007 0.000 1.099 137 N CA 0.096 53.146 53.050 0.000 0.000 0.878 137 N CB -0.228 38.256 38.487 -0.005 0.000 0.993 137 N HN 0.280 nan 8.380 nan 0.000 0.481 138 H N 3.683 122.725 119.070 -0.047 0.000 2.690 138 H HA 0.112 4.668 4.556 0.000 0.000 0.314 138 H C -1.478 173.821 175.328 -0.048 0.000 1.069 138 H CA -1.327 54.694 56.048 -0.045 0.000 1.436 138 H CB 1.680 31.410 29.762 -0.053 0.000 1.462 138 H HN -0.009 nan 8.280 nan 0.000 0.511 139 P HA -0.088 nan 4.420 nan 0.000 0.225 139 P C 0.936 178.329 177.300 0.155 0.000 1.148 139 P CA 0.970 64.120 63.100 0.083 0.000 0.779 139 P CB 0.171 31.866 31.700 -0.007 0.000 0.780 140 A N -0.071 122.959 122.820 0.350 0.000 1.968 140 A HA -0.068 4.252 4.320 0.000 0.000 0.217 140 A C 2.231 179.804 177.584 -0.019 0.000 1.169 140 A CA 0.982 53.069 52.037 0.084 0.000 0.638 140 A CB -1.186 17.748 19.000 -0.110 0.000 0.812 140 A HN 0.159 nan 8.150 nan 0.000 0.446 141 I N -1.028 119.531 120.570 -0.019 0.000 2.585 141 I HA -0.169 4.001 4.170 0.000 0.000 0.254 141 I C 2.344 178.427 176.117 -0.057 0.000 1.129 141 I CA 0.651 61.905 61.300 -0.076 0.000 1.455 141 I CB -0.311 37.626 38.000 -0.104 0.000 1.111 141 I HN 0.340 nan 8.210 nan 0.000 0.433 142 Q N 0.878 120.667 119.800 -0.018 0.000 2.439 142 Q HA -0.108 4.232 4.340 0.000 0.000 0.211 142 Q C 0.743 176.736 176.000 -0.012 0.000 0.978 142 Q CA 0.832 56.623 55.803 -0.020 0.000 0.897 142 Q CB -0.085 28.649 28.738 -0.005 0.000 0.956 142 Q HN 0.489 nan 8.270 nan 0.000 0.483 143 N N 0.304 118.999 118.700 -0.008 0.000 2.204 143 N HA 0.012 4.752 4.740 0.000 0.000 0.219 143 N C -0.787 174.718 175.510 -0.009 0.000 1.151 143 N CA 0.152 53.200 53.050 -0.003 0.000 0.867 143 N CB 0.682 39.171 38.487 0.003 0.000 1.043 143 N HN 0.136 nan 8.380 nan 0.000 0.516 144 D N 1.276 121.662 120.400 -0.023 0.000 2.347 144 D HA 0.071 4.711 4.640 0.000 0.000 0.235 144 D C 0.138 176.438 176.300 -0.001 0.000 1.149 144 D CA -0.156 53.830 54.000 -0.025 0.000 0.850 144 D CB 1.108 41.873 40.800 -0.057 0.000 1.061 144 D HN 0.025 nan 8.370 nan 0.000 0.487 145 D N 2.603 123.014 120.400 0.018 0.000 2.378 145 D HA -0.116 4.524 4.640 0.000 0.000 0.222 145 D C 0.363 176.712 176.300 0.082 0.000 0.980 145 D CA 0.687 54.714 54.000 0.045 0.000 0.907 145 D CB 0.620 41.441 40.800 0.035 0.000 0.899 145 D HN 0.492 nan 8.370 nan 0.000 0.527 146 D N -0.321 120.121 120.400 0.071 0.000 2.380 146 D HA 0.095 4.735 4.640 0.000 0.000 0.212 146 D C 1.900 178.309 176.300 0.181 0.000 1.021 146 D CA 0.192 54.266 54.000 0.123 0.000 0.884 146 D CB 0.584 41.426 40.800 0.069 0.000 1.001 146 D HN 0.217 nan 8.370 nan 0.000 0.506 147 L N 0.677 121.902 121.223 0.003 0.000 2.858 147 L HA 0.093 4.433 4.340 0.000 0.000 0.251 147 L C 1.943 178.556 176.870 -0.428 0.000 1.149 147 L CA 0.081 54.770 54.840 -0.251 0.000 0.955 147 L CB 0.366 42.286 42.059 -0.232 0.000 1.289 147 L HN -0.106 nan 8.230 nan 0.000 0.542 148 S N 0.510 116.110 115.700 -0.167 0.000 2.419 148 S HA -0.206 4.264 4.470 0.000 0.000 0.235 148 S C 1.809 176.341 174.600 -0.113 0.000 1.019 148 S CA 0.902 59.029 58.200 -0.123 0.000 0.982 148 S CB -0.674 62.520 63.200 -0.011 0.000 0.789 148 S HN 0.678 nan 8.310 nan 0.000 0.490 149 W N 1.390 122.686 121.300 -0.006 0.000 2.364 149 W HA 0.057 4.717 4.660 0.000 0.000 0.281 149 W C 1.579 178.097 176.519 -0.002 0.000 1.219 149 W CA 0.227 57.570 57.345 -0.004 0.000 1.220 149 W CB -0.853 28.603 29.460 -0.005 0.000 1.127 149 W HN 0.339 nan 8.180 nan 0.000 0.556 150 I N 1.163 121.274 120.570 -0.765 0.000 3.620 150 I HA -0.069 4.101 4.170 0.000 0.000 0.305 150 I C 0.885 176.833 176.117 -0.283 0.000 1.243 150 I CA 0.297 61.179 61.300 -0.696 0.000 1.196 150 I CB -0.256 36.985 38.000 -1.264 0.000 1.004 150 I HN -0.029 nan 8.210 nan 0.000 0.487 151 C N 0.733 119.943 119.300 -0.151 0.000 2.935 151 C HA 0.400 4.860 4.460 0.000 0.000 0.308 151 C C 1.595 176.579 174.990 -0.011 0.000 1.263 151 C CA -0.235 58.737 59.018 -0.075 0.000 1.738 151 C CB -0.801 26.901 27.740 -0.064 0.000 2.237 151 C HN 0.570 nan 8.230 nan 0.000 0.600 152 A N 1.525 124.364 122.820 0.031 0.000 2.520 152 A HA 0.140 4.460 4.320 0.000 0.000 0.235 152 A C 0.919 178.532 177.584 0.048 0.000 1.065 152 A CA 0.401 52.469 52.037 0.052 0.000 0.764 152 A CB 0.181 19.234 19.000 0.088 0.000 1.002 152 A HN 0.476 nan 8.150 nan 0.000 0.502 153 D N 0.930 121.354 120.400 0.040 0.000 2.149 153 D HA -0.174 4.466 4.640 0.000 0.000 0.198 153 D C 1.276 177.604 176.300 0.047 0.000 0.990 153 D CA 2.133 56.155 54.000 0.037 0.000 0.839 153 D CB -0.396 40.422 40.800 0.029 0.000 0.948 153 D HN 0.869 nan 8.370 nan 0.000 0.460 154 D N -0.366 120.067 120.400 0.055 0.000 2.392 154 D HA -0.107 4.533 4.640 0.000 0.000 0.228 154 D C 1.358 177.706 176.300 0.080 0.000 1.003 154 D CA 0.501 54.537 54.000 0.061 0.000 0.917 154 D CB -0.053 40.781 40.800 0.056 0.000 0.890 154 D HN 0.037 nan 8.370 nan 0.000 0.532 155 Q N 0.084 119.938 119.800 0.090 0.000 2.282 155 Q HA 0.281 4.621 4.340 0.000 0.000 0.206 155 Q C 0.327 176.376 176.000 0.081 0.000 0.878 155 Q CA 0.019 55.888 55.803 0.110 0.000 0.944 155 Q CB 0.687 29.508 28.738 0.138 0.000 1.100 155 Q HN 0.427 nan 8.270 nan 0.000 0.509 156 A N 1.847 124.708 122.820 0.069 0.000 2.520 156 A HA 0.065 4.385 4.320 0.000 0.000 0.245 156 A C 0.156 177.801 177.584 0.102 0.000 1.072 156 A CA 0.046 52.125 52.037 0.070 0.000 0.761 156 A CB 0.047 19.081 19.000 0.057 0.000 1.004 156 A HN 0.356 nan 8.150 nan 0.000 0.499 157 D N 0.498 120.979 120.400 0.136 0.000 2.811 157 D HA -0.236 4.404 4.640 0.000 0.000 0.231 157 D C 1.266 177.680 176.300 0.191 0.000 1.157 157 D CA 1.461 55.608 54.000 0.246 0.000 0.716 157 D CB -0.835 40.134 40.800 0.283 0.000 1.077 157 D HN 0.917 nan 8.370 nan 0.000 0.428 158 R N -0.562 119.998 120.500 0.100 0.000 2.139 158 R HA -0.131 4.209 4.340 0.000 0.000 0.243 158 R C 2.122 178.426 176.300 0.007 0.000 1.145 158 R CA 1.499 57.639 56.100 0.067 0.000 0.976 158 R CB -0.600 29.749 30.300 0.081 0.000 0.866 158 R HN 0.291 nan 8.270 nan 0.000 0.449 159 V N 0.847 120.699 119.914 -0.104 0.000 2.358 159 V HA -0.148 3.972 4.120 0.000 0.000 0.246 159 V C 1.610 177.554 176.094 -0.251 0.000 1.047 159 V CA 1.477 63.628 62.300 -0.248 0.000 1.035 159 V CB -0.369 31.182 31.823 -0.454 0.000 0.658 159 V HN 0.360 nan 8.190 nan 0.000 0.452 160 F N 0.379 120.337 119.950 0.014 0.000 2.546 160 F HA 0.047 4.574 4.527 0.000 0.000 0.298 160 F C 2.247 178.052 175.800 0.009 0.000 1.120 160 F CA 0.865 58.870 58.000 0.009 0.000 1.456 160 F CB -0.140 38.865 39.000 0.009 0.000 1.088 160 F HN 0.091 nan 8.300 nan 0.000 0.572 161 R N -0.263 120.321 120.500 0.139 0.000 2.509 161 R HA 0.264 4.604 4.340 0.000 0.000 0.300 161 R C 1.287 177.615 176.300 0.047 0.000 0.985 161 R CA 0.448 56.603 56.100 0.092 0.000 1.092 161 R CB 0.471 30.825 30.300 0.089 0.000 1.237 161 R HN 0.232 nan 8.270 nan 0.000 0.546 162 G N 1.466 110.280 108.800 0.023 0.000 2.153 162 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 162 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 162 G C 0.561 175.463 174.900 0.004 0.000 0.994 162 G CA 0.046 45.149 45.100 0.004 0.000 0.698 162 G HN 0.319 nan 8.290 nan 0.000 0.521 163 L N 0.370 121.600 121.223 0.012 0.000 2.612 163 L HA 0.185 4.525 4.340 0.000 0.000 0.230 163 L C 1.665 178.547 176.870 0.019 0.000 1.140 163 L CA 0.581 55.432 54.840 0.019 0.000 0.896 163 L CB -0.207 41.877 42.059 0.041 0.000 1.065 163 L HN 0.324 nan 8.230 nan 0.000 0.447 164 T N -0.601 113.954 114.554 0.002 0.000 2.816 164 T HA 0.334 4.684 4.350 0.000 0.000 0.282 164 T C 1.400 176.099 174.700 -0.002 0.000 0.993 164 T CA 0.282 62.384 62.100 0.002 0.000 0.994 164 T CB 1.892 70.740 68.868 -0.034 0.000 1.025 164 T HN 0.294 nan 8.240 nan 0.000 0.529 165 G N 1.172 109.975 108.800 0.006 0.000 2.453 165 G HA2 -0.099 3.861 3.960 0.000 0.000 0.215 165 G HA3 -0.099 3.861 3.960 0.000 0.000 0.215 165 G C 1.760 176.656 174.900 -0.006 0.000 1.201 165 G CA 0.882 45.983 45.100 0.002 0.000 0.784 165 G HN 0.883 nan 8.290 nan 0.000 0.545 166 A N 0.669 123.481 122.820 -0.013 0.000 2.070 166 A HA 0.181 4.501 4.320 0.000 0.000 0.220 166 A C 2.577 180.145 177.584 -0.026 0.000 1.159 166 A CA 2.014 54.038 52.037 -0.022 0.000 0.656 166 A CB -0.804 18.168 19.000 -0.047 0.000 0.800 166 A HN 0.530 nan 8.150 nan 0.000 0.453 167 G N -0.386 108.397 108.800 -0.028 0.000 2.434 167 G HA2 -0.188 3.772 3.960 0.000 0.000 0.214 167 G HA3 -0.188 3.772 3.960 0.000 0.000 0.214 167 G C 1.724 176.615 174.900 -0.013 0.000 1.202 167 G CA 0.717 45.802 45.100 -0.025 0.000 0.788 167 G HN 0.542 nan 8.290 nan 0.000 0.539 168 R N -0.036 120.457 120.500 -0.011 0.000 2.127 168 R HA 0.001 4.341 4.340 0.000 0.000 0.238 168 R C 2.782 179.078 176.300 -0.007 0.000 1.134 168 R CA 1.116 57.211 56.100 -0.009 0.000 0.975 168 R CB -0.206 30.087 30.300 -0.013 0.000 0.865 168 R HN 0.265 nan 8.270 nan 0.000 0.447 169 R N 0.036 120.532 120.500 -0.006 0.000 2.062 169 R HA -0.074 4.266 4.340 0.000 0.000 0.229 169 R C 2.022 178.321 176.300 -0.001 0.000 1.128 169 R CA 1.446 57.544 56.100 -0.002 0.000 0.960 169 R CB -0.310 29.991 30.300 0.002 0.000 0.855 169 R HN 0.140 nan 8.270 nan 0.000 0.432 170 N N 0.944 119.641 118.700 -0.004 0.000 2.289 170 N HA -0.133 4.607 4.740 0.000 0.000 0.184 170 N C 1.053 176.563 175.510 -0.001 0.000 1.016 170 N CA 1.099 54.147 53.050 -0.003 0.000 0.872 170 N CB 0.138 38.620 38.487 -0.009 0.000 0.973 170 N HN 0.062 nan 8.380 nan 0.000 0.433 171 R N -0.544 119.955 120.500 -0.002 0.000 2.319 171 R HA 0.140 4.480 4.340 0.000 0.000 0.204 171 R C 0.526 176.826 176.300 0.000 0.000 0.954 171 R CA 0.522 56.622 56.100 0.000 0.000 1.066 171 R CB -0.222 30.078 30.300 -0.000 0.000 0.991 171 R HN 0.263 nan 8.270 nan 0.000 0.486 172 G N 1.530 110.330 108.800 0.000 0.000 2.314 172 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 172 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 172 G C 0.293 175.192 174.900 -0.001 0.000 1.059 172 G CA -0.065 45.035 45.100 0.001 0.000 0.982 172 G HN 0.359 nan 8.290 nan 0.000 0.505 173 L N -0.233 120.988 121.223 -0.003 0.000 2.808 173 L HA 0.157 4.497 4.340 0.000 0.000 0.246 173 L C 2.347 179.213 176.870 -0.007 0.000 1.153 173 L CA 0.496 55.332 54.840 -0.006 0.000 0.956 173 L CB 0.185 42.239 42.059 -0.008 0.000 1.270 173 L HN 0.310 nan 8.230 nan 0.000 0.528 174 S N 0.372 116.069 115.700 -0.005 0.000 2.343 174 S HA -0.056 4.414 4.470 0.000 0.000 0.219 174 S C 1.297 175.894 174.600 -0.005 0.000 1.033 174 S CA 1.052 59.249 58.200 -0.005 0.000 1.014 174 S CB -0.317 62.882 63.200 -0.001 0.000 0.915 174 S HN 0.511 nan 8.310 nan 0.000 0.435 175 G N 0.751 109.549 108.800 -0.003 0.000 2.442 175 G HA2 0.262 4.222 3.960 0.000 0.000 0.249 175 G HA3 0.262 4.222 3.960 0.000 0.000 0.249 175 G C 0.246 175.143 174.900 -0.005 0.000 1.263 175 G CA -0.411 44.688 45.100 -0.003 0.000 0.846 175 G HN 0.350 nan 8.290 nan 0.000 0.555 176 K N 1.687 122.083 120.400 -0.006 0.000 2.354 176 K HA 0.157 4.477 4.320 0.000 0.000 0.194 176 K C 1.586 178.182 176.600 -0.005 0.000 1.038 176 K CA 0.437 56.720 56.287 -0.007 0.000 1.052 176 K CB 1.049 33.544 32.500 -0.009 0.000 0.861 176 K HN 0.528 nan 8.250 nan 0.000 0.535 177 G N 1.297 110.095 108.800 -0.004 0.000 3.306 177 G HA2 0.086 4.046 3.960 0.000 0.000 0.202 177 G HA3 0.086 4.046 3.960 0.000 0.000 0.202 177 G C -0.833 174.065 174.900 -0.002 0.000 1.673 177 G CA -0.400 44.698 45.100 -0.003 0.000 0.776 177 G HN -0.038 nan 8.290 nan 0.000 0.740 178 K N 0.620 121.019 120.400 -0.001 0.000 2.527 178 K HA 0.298 4.618 4.320 0.000 0.000 0.278 178 K C 1.148 177.748 176.600 -0.000 0.000 0.981 178 K CA 1.141 57.428 56.287 -0.001 0.000 1.009 178 K CB 0.043 32.543 32.500 -0.000 0.000 0.895 178 K HN 1.180 nan 8.250 nan 0.000 0.493 179 G N 1.640 110.440 108.800 0.000 0.000 2.184 179 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 179 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 179 G C 0.274 175.175 174.900 0.000 0.000 0.975 179 G CA 0.722 45.822 45.100 0.001 0.000 0.642 179 G HN 0.793 nan 8.290 nan 0.000 0.536 180 S N -0.836 114.864 115.700 -0.001 0.000 2.741 180 S HA 0.467 4.937 4.470 0.000 0.000 0.247 180 S C 1.091 175.690 174.600 -0.001 0.000 1.050 180 S CA 0.667 58.866 58.200 -0.001 0.000 1.025 180 S CB 0.700 63.899 63.200 -0.002 0.000 0.897 180 S HN 0.286 nan 8.310 nan 0.000 0.508 181 E N 2.460 122.659 120.200 -0.001 0.000 2.150 181 E HA 0.029 4.379 4.350 0.000 0.000 0.193 181 E C 1.619 178.219 176.600 -0.000 0.000 0.985 181 E CA 0.968 57.367 56.400 -0.001 0.000 0.814 181 E CB -0.033 29.666 29.700 -0.000 0.000 0.752 181 E HN 0.566 nan 8.360 nan 0.000 0.466 182 K N -0.173 120.227 120.400 0.000 0.000 2.367 182 K HA 0.113 4.433 4.320 0.000 0.000 0.194 182 K C 1.765 178.366 176.600 0.001 0.000 1.027 182 K CA 1.083 57.371 56.287 0.001 0.000 1.075 182 K CB 0.638 33.139 32.500 0.001 0.000 0.845 182 K HN 0.222 nan 8.250 nan 0.000 0.529 183 T N -1.211 113.344 114.554 0.000 0.000 2.983 183 T HA 0.030 4.380 4.350 0.000 0.000 0.250 183 T C 1.127 175.827 174.700 -0.000 0.000 1.037 183 T CA -0.066 62.034 62.100 0.000 0.000 1.142 183 T CB 0.173 69.041 68.868 0.000 0.000 0.876 183 T HN -0.003 nan 8.240 nan 0.000 0.455 184 R N 2.280 122.779 120.500 -0.002 0.000 2.486 184 R HA 0.366 4.706 4.340 0.000 0.000 0.286 184 R C -1.833 174.466 176.300 -0.002 0.000 0.999 184 R CA -1.993 54.105 56.100 -0.003 0.000 0.993 184 R CB 1.202 31.499 30.300 -0.005 0.000 1.084 184 R HN 0.103 nan 8.270 nan 0.000 0.487 185 P HA 0.034 nan 4.420 nan 0.000 0.249 185 P C -0.939 176.361 177.300 -0.001 0.000 1.229 185 P CA 0.394 63.493 63.100 -0.003 0.000 0.788 185 P CB 0.449 32.147 31.700 -0.002 0.000 1.072 186 S N -2.091 113.609 115.700 0.001 0.000 2.586 186 S HA 0.255 4.725 4.470 0.000 0.000 0.277 186 S C 0.379 174.982 174.600 0.004 0.000 1.131 186 S CA -0.859 57.343 58.200 0.003 0.000 0.848 186 S CB 0.285 63.488 63.200 0.005 0.000 1.091 186 S HN -0.142 nan 8.310 nan 0.000 0.453 187 L N 1.140 122.366 121.223 0.005 0.000 2.027 187 L HA 0.089 4.429 4.340 0.000 0.000 0.206 187 L C 2.994 179.868 176.870 0.006 0.000 1.074 187 L CA 1.362 56.205 54.840 0.005 0.000 0.745 187 L CB -0.418 41.644 42.059 0.006 0.000 0.898 187 L HN 0.860 nan 8.230 nan 0.000 0.433 188 R N 0.141 120.645 120.500 0.007 0.000 2.091 188 R HA -0.196 4.144 4.340 0.000 0.000 0.238 188 R C 2.579 178.882 176.300 0.005 0.000 1.136 188 R CA 1.884 57.988 56.100 0.007 0.000 0.959 188 R CB -0.184 30.122 30.300 0.009 0.000 0.856 188 R HN 0.459 nan 8.270 nan 0.000 0.437 189 S N 0.146 115.849 115.700 0.005 0.000 2.423 189 S HA -0.050 4.420 4.470 0.000 0.000 0.231 189 S C 1.169 175.770 174.600 0.003 0.000 1.014 189 S CA 0.912 59.114 58.200 0.004 0.000 0.965 189 S CB -0.117 63.085 63.200 0.003 0.000 0.785 189 S HN 0.333 nan 8.310 nan 0.000 0.495 190 N N 1.604 120.306 118.700 0.003 0.000 2.346 190 N HA 0.210 4.950 4.740 0.000 0.000 0.225 190 N C 1.020 176.532 175.510 0.002 0.000 1.144 190 N CA 0.666 53.718 53.050 0.002 0.000 0.837 190 N CB 0.169 38.657 38.487 0.002 0.000 1.069 190 N HN 0.695 nan 8.380 nan 0.000 0.487 191 G N 0.672 109.473 108.800 0.003 0.000 2.179 191 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 191 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 191 G C 0.676 175.578 174.900 0.003 0.000 1.010 191 G CA 0.490 45.592 45.100 0.003 0.000 0.736 191 G HN 0.697 nan 8.290 nan 0.000 0.513 192 G N -0.852 107.950 108.800 0.004 0.000 2.370 192 G HA2 -0.165 3.795 3.960 0.000 0.000 0.295 192 G HA3 -0.165 3.795 3.960 0.000 0.000 0.295 192 G C 0.258 175.160 174.900 0.004 0.000 1.045 192 G CA 0.894 45.997 45.100 0.004 0.000 1.199 192 G HN 1.128 nan 8.290 nan 0.000 0.513 193 K N -0.292 120.110 120.400 0.003 0.000 2.758 193 K HA 0.596 4.916 4.320 0.000 0.000 0.208 193 K C 0.695 177.296 176.600 0.003 0.000 1.091 193 K CA 0.408 56.697 56.287 0.003 0.000 1.059 193 K CB 0.928 33.429 32.500 0.002 0.000 0.801 193 K HN 0.798 nan 8.250 nan 0.000 0.470 194 A N 0.000 122.822 122.820 0.003 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.039 52.037 0.004 0.000 0.836 194 A CB 0.000 19.002 19.000 0.003 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486