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 1vql_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 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 R N 0.829 121.382 120.500 0.088 0.000 2.590 2 R HA 0.410 4.750 4.340 0.000 0.000 0.274 2 R C 0.696 177.095 176.300 0.165 0.000 1.061 2 R CA 0.609 56.775 56.100 0.110 0.000 1.081 2 R CB 0.586 30.951 30.300 0.108 0.000 0.984 2 R HN 0.888 nan 8.270 nan 0.000 0.448 3 S N 1.291 117.088 115.700 0.161 0.000 2.603 3 S HA 0.221 4.691 4.470 0.000 0.000 0.268 3 S C 1.191 175.911 174.600 0.199 0.000 1.317 3 S CA -0.345 57.953 58.200 0.163 0.000 1.012 3 S CB 1.756 65.114 63.200 0.264 0.000 0.926 3 S HN 0.689 nan 8.310 nan 0.000 0.539 4 A N 1.045 123.852 122.820 -0.022 0.000 1.969 4 A HA 0.038 4.358 4.320 0.000 0.000 0.218 4 A C 1.742 179.367 177.584 0.068 0.000 1.169 4 A CA 1.071 53.075 52.037 -0.056 0.000 0.635 4 A CB -1.313 17.503 19.000 -0.307 0.000 0.810 4 A HN 0.931 nan 8.150 nan 0.000 0.445 5 Y N 1.316 121.706 120.300 0.150 0.000 2.165 5 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 5 Y C 3.073 179.042 175.900 0.114 0.000 1.155 5 Y CA 1.541 59.705 58.100 0.106 0.000 1.164 5 Y CB -0.477 38.017 38.460 0.056 0.000 0.978 5 Y HN 0.492 nan 8.280 nan 0.000 0.513 6 S N -0.638 115.214 115.700 0.255 0.000 2.440 6 S HA -0.264 4.206 4.470 0.000 0.000 0.238 6 S C 1.522 176.124 174.600 0.003 0.000 1.010 6 S CA 1.367 59.614 58.200 0.078 0.000 0.972 6 S CB -0.990 62.188 63.200 -0.036 0.000 0.774 6 S HN 0.514 nan 8.310 nan 0.000 0.501 7 Y N 1.344 121.683 120.300 0.066 0.000 2.395 7 Y HA 0.275 4.825 4.550 0.000 0.000 0.293 7 Y C 2.194 178.147 175.900 0.090 0.000 1.123 7 Y CA 0.355 58.488 58.100 0.055 0.000 1.227 7 Y CB -0.381 38.094 38.460 0.025 0.000 1.012 7 Y HN 0.268 nan 8.280 nan 0.000 0.552 8 I N -0.480 120.247 120.570 0.262 0.000 2.233 8 I HA -0.249 3.921 4.170 0.000 0.000 0.243 8 I C 2.607 178.886 176.117 0.271 0.000 1.093 8 I CA 1.135 62.590 61.300 0.259 0.000 1.380 8 I CB -0.341 37.784 38.000 0.208 0.000 1.067 8 I HN 0.051 nan 8.210 nan 0.000 0.413 9 R N 1.142 121.747 120.500 0.175 0.000 2.094 9 R HA -0.261 4.079 4.340 0.000 0.000 0.239 9 R C 2.189 178.576 176.300 0.145 0.000 1.137 9 R CA 2.252 58.432 56.100 0.133 0.000 0.943 9 R CB -0.397 29.944 30.300 0.068 0.000 0.850 9 R HN 0.319 nan 8.270 nan 0.000 0.433 10 D N -0.469 119.980 120.400 0.081 0.000 2.178 10 D HA -0.139 4.501 4.640 0.000 0.000 0.201 10 D C 1.573 177.911 176.300 0.063 0.000 0.980 10 D CA 1.275 55.297 54.000 0.037 0.000 0.842 10 D CB 0.109 40.877 40.800 -0.053 0.000 0.948 10 D HN 0.448 nan 8.370 nan 0.000 0.472 11 A N 0.014 122.898 122.820 0.107 0.000 1.898 11 A HA -0.161 4.159 4.320 0.000 0.000 0.216 11 A C 1.802 179.361 177.584 -0.042 0.000 1.181 11 A CA 0.827 52.886 52.037 0.037 0.000 0.620 11 A CB -1.248 17.793 19.000 0.068 0.000 0.819 11 A HN 0.328 nan 8.150 nan 0.000 0.442 12 W N 0.892 122.206 121.300 0.025 0.000 2.961 12 W HA 0.100 4.760 4.660 -0.000 0.000 0.240 12 W C 1.750 178.284 176.519 0.025 0.000 1.305 12 W CA 0.793 58.155 57.345 0.028 0.000 1.465 12 W CB -0.008 29.467 29.460 0.026 0.000 1.135 12 W HN 0.498 nan 8.180 nan 0.000 0.688 13 E N -0.346 119.937 120.200 0.138 0.000 2.285 13 E HA -0.050 4.300 4.350 0.000 0.000 0.194 13 E C 0.403 177.029 176.600 0.044 0.000 0.997 13 E CA 0.623 57.080 56.400 0.095 0.000 0.845 13 E CB -0.054 29.681 29.700 0.058 0.000 0.782 13 E HN 0.173 nan 8.360 nan 0.000 0.491 14 N N 0.844 119.537 118.700 -0.012 0.000 2.733 14 N HA 0.087 4.827 4.740 0.000 0.000 0.271 14 N C -2.236 173.196 175.510 -0.130 0.000 1.720 14 N CA -0.806 52.215 53.050 -0.047 0.000 0.803 14 N CB 1.275 39.738 38.487 -0.041 0.000 1.208 14 N HN 0.035 nan 8.380 nan 0.000 0.498 15 P HA -0.099 nan 4.420 nan 0.000 0.227 15 P C 1.105 178.267 177.300 -0.229 0.000 1.145 15 P CA 0.963 63.845 63.100 -0.363 0.000 0.769 15 P CB 0.196 31.673 31.700 -0.373 0.000 0.769 16 G N -1.451 107.274 108.800 -0.126 0.000 3.088 16 G HA2 0.050 4.010 3.960 0.000 0.000 0.217 16 G HA3 0.050 4.010 3.960 0.000 0.000 0.217 16 G C 0.096 174.946 174.900 -0.083 0.000 1.159 16 G CA -0.054 44.996 45.100 -0.084 0.000 0.760 16 G HN 0.196 nan 8.290 nan 0.000 0.550 17 D N -0.750 119.591 120.400 -0.098 0.000 2.450 17 D HA 0.520 5.160 4.640 0.000 0.000 0.238 17 D C 0.925 177.169 176.300 -0.095 0.000 1.020 17 D CA 0.544 54.494 54.000 -0.082 0.000 1.010 17 D CB 1.760 42.523 40.800 -0.062 0.000 1.342 17 D HN 0.255 nan 8.370 nan 0.000 0.530 18 G N 0.453 109.207 108.800 -0.076 0.000 2.601 18 G HA2 -0.335 3.625 3.960 0.000 0.000 0.261 18 G HA3 -0.335 3.625 3.960 0.000 0.000 0.261 18 G C 0.789 175.641 174.900 -0.080 0.000 1.289 18 G CA 0.495 45.553 45.100 -0.069 0.000 0.920 18 G HN 0.544 nan 8.290 nan 0.000 0.571 19 Q N -0.997 118.763 119.800 -0.067 0.000 2.084 19 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 19 Q C 2.809 178.758 176.000 -0.086 0.000 0.978 19 Q CA 1.605 57.370 55.803 -0.063 0.000 0.844 19 Q CB -0.166 28.550 28.738 -0.037 0.000 0.898 19 Q HN 0.514 nan 8.270 nan 0.000 0.426 20 L N 0.927 122.075 121.223 -0.126 0.000 2.081 20 L HA -0.201 4.139 4.340 0.000 0.000 0.212 20 L C 2.138 178.885 176.870 -0.204 0.000 1.080 20 L CA 2.025 56.739 54.840 -0.210 0.000 0.754 20 L CB -0.830 41.003 42.059 -0.377 0.000 0.893 20 L HN 0.148 nan 8.230 nan 0.000 0.433 21 A N -0.895 121.829 122.820 -0.160 0.000 1.877 21 A HA -0.286 4.034 4.320 0.000 0.000 0.216 21 A C 2.351 179.896 177.584 -0.065 0.000 1.186 21 A CA 1.860 53.825 52.037 -0.120 0.000 0.620 21 A CB -0.735 18.201 19.000 -0.106 0.000 0.822 21 A HN 0.594 nan 8.150 nan 0.000 0.443 22 E N -0.433 119.727 120.200 -0.067 0.000 2.150 22 E HA -0.113 4.237 4.350 0.000 0.000 0.193 22 E C 1.950 178.580 176.600 0.050 0.000 0.985 22 E CA 0.686 57.073 56.400 -0.021 0.000 0.814 22 E CB -0.167 29.493 29.700 -0.066 0.000 0.752 22 E HN 0.619 nan 8.360 nan 0.000 0.466 23 L N 0.592 121.802 121.223 -0.022 0.000 2.017 23 L HA -0.233 4.107 4.340 0.000 0.000 0.208 23 L C 2.723 179.525 176.870 -0.113 0.000 1.073 23 L CA 1.095 55.909 54.840 -0.044 0.000 0.745 23 L CB -0.346 41.684 42.059 -0.048 0.000 0.894 23 L HN 0.247 nan 8.230 nan 0.000 0.432 24 Q N -1.079 118.634 119.800 -0.145 0.000 2.061 24 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 24 Q C 1.852 177.728 176.000 -0.207 0.000 0.984 24 Q CA 1.983 57.637 55.803 -0.248 0.000 0.846 24 Q CB -0.638 27.986 28.738 -0.190 0.000 0.902 24 Q HN 0.610 nan 8.270 nan 0.000 0.421 25 W N 1.825 122.991 121.300 -0.224 0.000 2.342 25 W HA -0.226 4.434 4.660 -0.000 0.000 0.297 25 W C 2.040 178.443 176.519 -0.194 0.000 1.213 25 W CA 1.809 59.050 57.345 -0.173 0.000 1.251 25 W CB 0.011 29.399 29.460 -0.119 0.000 1.136 25 W HN 0.221 nan 8.180 nan 0.000 0.526 26 Q N -0.307 119.479 119.800 -0.023 0.000 1.994 26 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 26 Q C 2.360 178.127 176.000 -0.389 0.000 0.976 26 Q CA 1.678 57.362 55.803 -0.198 0.000 0.828 26 Q CB -0.364 28.378 28.738 0.007 0.000 0.894 26 Q HN 0.229 nan 8.270 nan 0.000 0.432 27 R N 0.663 120.889 120.500 -0.457 0.000 2.097 27 R HA -0.216 4.124 4.340 0.000 0.000 0.236 27 R C 2.294 177.951 176.300 -1.071 0.000 1.135 27 R CA 1.855 57.497 56.100 -0.764 0.000 0.934 27 R CB -0.339 29.331 30.300 -1.051 0.000 0.846 27 R HN 0.327 nan 8.270 nan 0.000 0.431 28 Q N 0.381 119.506 119.800 -1.125 0.000 2.268 28 Q HA -0.272 4.068 4.340 0.000 0.000 0.210 28 Q C 2.128 177.877 176.000 -0.419 0.000 0.988 28 Q CA 1.609 56.889 55.803 -0.871 0.000 0.883 28 Q CB -0.078 28.331 28.738 -0.547 0.000 0.911 28 Q HN 0.498 nan 8.270 nan 0.000 0.430 29 Q N 0.130 119.675 119.800 -0.425 0.000 2.119 29 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 29 Q C 1.687 177.594 176.000 -0.153 0.000 0.972 29 Q CA 1.200 56.833 55.803 -0.284 0.000 0.847 29 Q CB 0.063 28.573 28.738 -0.380 0.000 0.903 29 Q HN 0.451 nan 8.270 nan 0.000 0.433 30 E N -0.409 119.686 120.200 -0.176 0.000 2.112 30 E HA -0.143 4.207 4.350 0.000 0.000 0.190 30 E C 1.661 178.343 176.600 0.137 0.000 0.979 30 E CA 0.628 57.014 56.400 -0.023 0.000 0.814 30 E CB 0.023 29.716 29.700 -0.012 0.000 0.762 30 E HN 0.389 nan 8.360 nan 0.000 0.460 31 W N 1.316 122.512 121.300 -0.174 0.000 2.358 31 W HA -0.088 4.572 4.660 -0.000 0.000 0.303 31 W C 2.033 178.618 176.519 0.111 0.000 1.208 31 W CA 0.657 57.898 57.345 -0.173 0.000 1.274 31 W CB -0.795 28.233 29.460 -0.721 0.000 1.138 31 W HN 0.032 nan 8.180 nan 0.000 0.515 32 R N 0.073 120.802 120.500 0.380 0.000 2.241 32 R HA -0.117 4.223 4.340 0.000 0.000 0.224 32 R C 1.242 177.673 176.300 0.218 0.000 1.101 32 R CA 1.132 57.456 56.100 0.374 0.000 0.995 32 R CB -0.369 30.085 30.300 0.256 0.000 0.870 32 R HN 0.145 nan 8.270 nan 0.000 0.463 33 N N 0.489 119.287 118.700 0.163 0.000 2.236 33 N HA 0.019 4.759 4.740 0.000 0.000 0.196 33 N C -0.259 175.316 175.510 0.108 0.000 1.114 33 N CA 0.349 53.463 53.050 0.107 0.000 0.859 33 N CB 0.532 39.058 38.487 0.064 0.000 0.982 33 N HN 0.369 nan 8.380 nan 0.000 0.493 34 E N -0.212 120.077 120.200 0.148 0.000 2.302 34 E HA 0.464 4.814 4.350 0.000 0.000 0.255 34 E C 0.707 177.373 176.600 0.109 0.000 1.099 34 E CA -0.893 55.575 56.400 0.115 0.000 0.929 34 E CB 0.902 30.666 29.700 0.108 0.000 1.203 34 E HN -0.002 nan 8.360 nan 0.000 0.459 35 G N -0.393 108.451 108.800 0.074 0.000 2.489 35 G HA2 0.249 4.209 3.960 0.000 0.000 0.271 35 G HA3 0.249 4.209 3.960 0.000 0.000 0.271 35 G C 0.657 175.598 174.900 0.067 0.000 1.427 35 G CA 0.250 45.385 45.100 0.057 0.000 1.057 35 G HN 0.489 nan 8.290 nan 0.000 0.532 36 A N -1.841 121.001 122.820 0.037 0.000 1.930 36 A HA 0.367 4.687 4.320 0.000 0.000 0.215 36 A C 0.692 178.296 177.584 0.033 0.000 1.176 36 A CA 1.130 53.184 52.037 0.029 0.000 0.632 36 A CB -0.082 18.922 19.000 0.006 0.000 0.819 36 A HN 0.641 nan 8.150 nan 0.000 0.445 37 V N 1.625 121.552 119.914 0.022 0.000 2.447 37 V HA 0.368 4.488 4.120 0.000 0.000 0.292 37 V C -1.424 174.693 176.094 0.039 0.000 1.021 37 V CA -0.779 61.542 62.300 0.034 0.000 0.850 37 V CB 1.505 33.338 31.823 0.016 0.000 1.005 37 V HN 0.315 nan 8.190 nan 0.000 0.426 38 E N 3.598 123.822 120.200 0.042 0.000 2.155 38 E HA 0.378 4.728 4.350 0.000 0.000 0.264 38 E C -0.246 176.392 176.600 0.063 0.000 0.886 38 E CA -0.718 55.705 56.400 0.038 0.000 0.752 38 E CB 2.482 32.178 29.700 -0.008 0.000 1.133 38 E HN 0.626 nan 8.360 nan 0.000 0.414 39 R N 3.672 124.252 120.500 0.133 0.000 2.590 39 R HA 0.298 4.638 4.340 0.000 0.000 0.274 39 R C 0.104 176.429 176.300 0.041 0.000 1.061 39 R CA -0.042 56.136 56.100 0.131 0.000 1.081 39 R CB 0.279 30.702 30.300 0.206 0.000 0.984 39 R HN 0.595 nan 8.270 nan 0.000 0.448 40 I N 0.154 120.725 120.570 0.003 0.000 2.647 40 I HA 0.312 4.482 4.170 0.000 0.000 0.295 40 I C 0.329 176.451 176.117 0.008 0.000 1.078 40 I CA -0.925 60.373 61.300 -0.004 0.000 1.048 40 I CB 2.452 40.430 38.000 -0.037 0.000 1.239 40 I HN 0.685 nan 8.210 nan 0.000 0.421 41 E N 3.031 123.245 120.200 0.024 0.000 2.110 41 E HA -0.010 4.340 4.350 0.000 0.000 0.193 41 E C 0.007 176.639 176.600 0.053 0.000 0.988 41 E CA 1.096 57.518 56.400 0.038 0.000 0.804 41 E CB 0.325 30.049 29.700 0.040 0.000 0.745 41 E HN 0.490 nan 8.360 nan 0.000 0.458 42 R N 0.282 120.802 120.500 0.033 0.000 2.673 42 R HA 0.350 4.690 4.340 0.000 0.000 0.281 42 R C -2.751 173.519 176.300 -0.049 0.000 0.991 42 R CA -2.142 53.968 56.100 0.017 0.000 0.896 42 R CB 1.397 31.723 30.300 0.043 0.000 1.201 42 R HN -0.108 nan 8.270 nan 0.000 0.457 43 P HA 0.070 nan 4.420 nan 0.000 0.266 43 P C 0.407 177.672 177.300 -0.060 0.000 1.195 43 P CA 0.166 63.172 63.100 -0.158 0.000 0.768 43 P CB 0.635 32.095 31.700 -0.401 0.000 0.838 44 T N 1.843 116.406 114.554 0.014 0.000 2.985 44 T HA -0.017 4.333 4.350 0.000 0.000 0.266 44 T C 0.678 175.347 174.700 -0.052 0.000 1.076 44 T CA 1.075 63.212 62.100 0.061 0.000 1.135 44 T CB -0.131 68.840 68.868 0.172 0.000 0.890 44 T HN 0.341 nan 8.240 nan 0.000 0.480 45 R N 1.138 121.485 120.500 -0.255 0.000 2.587 45 R HA 0.392 4.732 4.340 0.000 0.000 0.283 45 R C 0.841 176.883 176.300 -0.428 0.000 1.472 45 R CA -0.220 55.585 56.100 -0.491 0.000 1.578 45 R CB 0.330 30.042 30.300 -0.980 0.000 1.130 45 R HN 0.185 nan 8.270 nan 0.000 0.602 46 L N 1.899 123.002 121.223 -0.200 0.000 1.997 46 L HA -0.332 4.008 4.340 0.000 0.000 0.216 46 L C 2.053 178.832 176.870 -0.151 0.000 1.074 46 L CA 2.275 57.033 54.840 -0.137 0.000 0.763 46 L CB -0.161 41.945 42.059 0.078 0.000 0.890 46 L HN 0.655 nan 8.230 nan 0.000 0.434 47 D N -0.250 120.110 120.400 -0.068 0.000 2.116 47 D HA -0.323 4.317 4.640 0.000 0.000 0.193 47 D C 1.964 178.134 176.300 -0.217 0.000 0.998 47 D CA 1.796 55.732 54.000 -0.107 0.000 0.836 47 D CB -0.317 40.493 40.800 0.017 0.000 0.951 47 D HN 0.173 nan 8.370 nan 0.000 0.449 48 K N 1.240 121.441 120.400 -0.333 0.000 2.026 48 K HA 0.002 4.322 4.320 0.000 0.000 0.208 48 K C 2.244 178.623 176.600 -0.369 0.000 1.048 48 K CA 1.874 57.911 56.287 -0.416 0.000 0.929 48 K CB -0.782 31.275 32.500 -0.739 0.000 0.713 48 K HN 0.173 nan 8.250 nan 0.000 0.439 49 A N 1.060 123.608 122.820 -0.454 0.000 1.865 49 A HA -0.209 4.111 4.320 0.000 0.000 0.217 49 A C 2.176 179.756 177.584 -0.006 0.000 1.191 49 A CA 2.000 53.917 52.037 -0.200 0.000 0.623 49 A CB -0.619 18.140 19.000 -0.401 0.000 0.826 49 A HN 0.380 nan 8.150 nan 0.000 0.444 50 R N -0.749 119.734 120.500 -0.028 0.000 2.105 50 R HA -0.111 4.229 4.340 0.000 0.000 0.239 50 R C 2.605 178.882 176.300 -0.039 0.000 1.135 50 R CA 1.434 57.547 56.100 0.022 0.000 0.967 50 R CB -0.494 29.724 30.300 -0.138 0.000 0.861 50 R HN 0.550 nan 8.270 nan 0.000 0.442 51 S N 0.778 116.422 115.700 -0.093 0.000 2.399 51 S HA -0.153 4.317 4.470 0.000 0.000 0.231 51 S C 1.698 176.287 174.600 -0.018 0.000 1.022 51 S CA 1.235 59.393 58.200 -0.070 0.000 0.983 51 S CB 0.057 63.203 63.200 -0.089 0.000 0.803 51 S HN 0.353 nan 8.310 nan 0.000 0.480 52 Q N -0.748 119.056 119.800 0.006 0.000 2.403 52 Q HA 0.230 4.570 4.340 0.000 0.000 0.203 52 Q C 1.292 177.346 176.000 0.090 0.000 0.932 52 Q CA 0.502 56.337 55.803 0.055 0.000 0.945 52 Q CB 0.439 29.231 28.738 0.089 0.000 1.045 52 Q HN 0.700 nan 8.270 nan 0.000 0.511 53 G N 0.284 109.137 108.800 0.088 0.000 2.227 53 G HA2 -0.273 3.687 3.960 0.000 0.000 0.168 53 G HA3 -0.273 3.687 3.960 0.000 0.000 0.168 53 G C -0.248 174.710 174.900 0.098 0.000 1.006 53 G CA -0.392 44.768 45.100 0.100 0.000 0.684 53 G HN 0.370 nan 8.290 nan 0.000 0.489 54 Y N 2.097 122.389 120.300 -0.013 0.000 2.550 54 Y HA 0.523 5.073 4.550 0.000 0.000 0.343 54 Y C 0.411 176.288 175.900 -0.038 0.000 1.245 54 Y CA 0.662 58.747 58.100 -0.026 0.000 1.462 54 Y CB 0.534 38.983 38.460 -0.019 0.000 1.340 54 Y HN 0.160 nan 8.280 nan 0.000 0.604 55 K N 3.232 123.094 120.400 -0.897 0.000 2.542 55 K HA 0.591 4.911 4.320 0.000 0.000 0.259 55 K C -1.594 174.438 176.600 -0.947 0.000 0.932 55 K CA -0.836 55.039 56.287 -0.686 0.000 0.820 55 K CB 1.901 34.203 32.500 -0.330 0.000 1.345 55 K HN 0.677 nan 8.250 nan 0.000 0.432 56 A N 3.212 125.710 122.820 -0.537 0.000 2.805 56 A HA 0.249 4.569 4.320 0.000 0.000 0.301 56 A C -0.311 177.137 177.584 -0.226 0.000 1.557 56 A CA 0.465 52.315 52.037 -0.312 0.000 1.254 56 A CB -0.355 18.593 19.000 -0.086 0.000 1.114 56 A HN 0.641 nan 8.150 nan 0.000 0.553 57 K N 1.673 121.919 120.400 -0.255 0.000 2.575 57 K HA 0.307 4.627 4.320 0.000 0.000 0.279 57 K C -0.905 175.561 176.600 -0.224 0.000 0.969 57 K CA -0.668 55.497 56.287 -0.203 0.000 0.868 57 K CB 1.130 33.509 32.500 -0.202 0.000 1.457 57 K HN 0.652 nan 8.250 nan 0.000 0.426 58 Q N 0.425 120.072 119.800 -0.255 0.000 2.330 58 Q HA 0.245 4.585 4.340 0.000 0.000 0.279 58 Q C 0.656 176.367 176.000 -0.481 0.000 1.024 58 Q CA 1.397 56.965 55.803 -0.391 0.000 0.900 58 Q CB 0.676 29.077 28.738 -0.563 0.000 1.221 58 Q HN 0.928 nan 8.270 nan 0.000 0.396 59 G N 1.061 109.633 108.800 -0.379 0.000 2.176 59 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 59 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 59 G C -0.117 174.670 174.900 -0.188 0.000 0.986 59 G CA -0.148 44.798 45.100 -0.257 0.000 0.643 59 G HN 0.471 nan 8.290 nan 0.000 0.522 60 V N 1.363 121.163 119.914 -0.190 0.000 2.384 60 V HA 0.762 4.882 4.120 0.000 0.000 0.287 60 V C -0.017 176.013 176.094 -0.106 0.000 1.020 60 V CA -0.632 61.574 62.300 -0.157 0.000 0.850 60 V CB 1.431 33.120 31.823 -0.224 0.000 0.987 60 V HN 0.274 nan 8.190 nan 0.000 0.436 61 I N 4.926 125.424 120.570 -0.119 0.000 2.689 61 I HA 0.637 4.807 4.170 0.000 0.000 0.299 61 I C -0.395 175.637 176.117 -0.142 0.000 1.059 61 I CA -0.546 60.659 61.300 -0.159 0.000 1.055 61 I CB 2.353 40.149 38.000 -0.340 0.000 1.243 61 I HN 0.285 nan 8.210 nan 0.000 0.425 62 V N 3.780 123.623 119.914 -0.117 0.000 2.588 62 V HA 0.921 5.041 4.120 0.000 0.000 0.304 62 V C -0.512 175.500 176.094 -0.137 0.000 1.042 62 V CA -0.657 61.575 62.300 -0.114 0.000 0.877 62 V CB 1.616 33.401 31.823 -0.063 0.000 0.996 62 V HN 0.857 nan 8.190 nan 0.000 0.425 63 A N 4.370 127.105 122.820 -0.142 0.000 2.398 63 A HA 0.802 5.122 4.320 0.000 0.000 0.301 63 A C -0.618 176.911 177.584 -0.092 0.000 1.041 63 A CA -0.771 51.232 52.037 -0.057 0.000 0.711 63 A CB 1.543 20.594 19.000 0.085 0.000 1.240 63 A HN 0.804 nan 8.150 nan 0.000 0.420 64 R N 2.094 122.526 120.500 -0.112 0.000 2.297 64 R HA 0.608 4.948 4.340 0.000 0.000 0.308 64 R C -1.436 174.834 176.300 -0.049 0.000 1.029 64 R CA -0.132 55.865 56.100 -0.172 0.000 0.929 64 R CB 0.853 30.927 30.300 -0.377 0.000 1.046 64 R HN 0.488 nan 8.270 nan 0.000 0.461 65 V N 3.500 123.419 119.914 0.009 0.000 2.604 65 V HA 0.360 4.480 4.120 0.000 0.000 0.305 65 V C -0.358 175.788 176.094 0.087 0.000 1.043 65 V CA -0.766 61.567 62.300 0.055 0.000 0.888 65 V CB 1.898 33.740 31.823 0.031 0.000 0.995 65 V HN 0.962 nan 8.190 nan 0.000 0.429 66 S N 3.454 119.167 115.700 0.023 0.000 2.501 66 S HA 0.909 5.379 4.470 0.000 0.000 0.301 66 S C -0.955 173.542 174.600 -0.171 0.000 1.096 66 S CA -0.638 57.430 58.200 -0.220 0.000 1.063 66 S CB 1.940 64.909 63.200 -0.385 0.000 1.042 66 S HN 0.499 nan 8.310 nan 0.000 0.494 67 V N 2.949 122.734 119.914 -0.215 0.000 2.925 67 V HA 0.584 4.704 4.120 0.000 0.000 0.311 67 V C -0.148 175.851 176.094 -0.158 0.000 1.104 67 V CA -1.140 61.083 62.300 -0.128 0.000 0.954 67 V CB 2.098 33.888 31.823 -0.056 0.000 1.022 67 V HN 1.111 nan 8.190 nan 0.000 0.427 68 R N 3.030 123.465 120.500 -0.109 0.000 2.570 68 R HA 0.220 4.560 4.340 0.000 0.000 0.277 68 R C -0.369 175.887 176.300 -0.073 0.000 1.039 68 R CA 0.055 56.098 56.100 -0.095 0.000 1.065 68 R CB 0.008 30.272 30.300 -0.059 0.000 0.964 68 R HN 0.691 nan 8.270 nan 0.000 0.428 69 K N 1.169 121.527 120.400 -0.071 0.000 2.120 69 K HA 0.450 4.770 4.320 0.000 0.000 0.245 69 K C 0.272 176.860 176.600 -0.020 0.000 1.024 69 K CA 0.646 56.909 56.287 -0.040 0.000 0.906 69 K CB 0.412 32.891 32.500 -0.035 0.000 1.051 69 K HN 0.935 nan 8.250 nan 0.000 0.491 70 G N 0.038 108.834 108.800 -0.006 0.000 2.610 70 G HA2 -0.217 3.743 3.960 0.000 0.000 0.304 70 G HA3 -0.217 3.743 3.960 0.000 0.000 0.304 70 G C -0.140 174.761 174.900 0.002 0.000 1.309 70 G CA -0.293 44.807 45.100 -0.000 0.000 0.906 70 G HN 0.716 nan 8.290 nan 0.000 0.521 71 S N -0.072 115.630 115.700 0.004 0.000 2.546 71 S HA 0.802 5.272 4.470 0.000 0.000 0.265 71 S C 1.197 175.799 174.600 0.003 0.000 1.190 71 S CA 0.878 59.081 58.200 0.005 0.000 1.014 71 S CB 0.550 63.754 63.200 0.007 0.000 1.087 71 S HN 2.514 nan 8.310 nan 0.000 0.525 72 A N 0.055 122.878 122.820 0.004 0.000 2.466 72 A HA 0.502 4.822 4.320 0.000 0.000 0.238 72 A C 0.120 177.706 177.584 0.004 0.000 1.074 72 A CA -0.267 51.772 52.037 0.004 0.000 0.774 72 A CB -0.309 18.695 19.000 0.007 0.000 1.015 72 A HN 0.648 nan 8.150 nan 0.000 0.498 73 R N 0.793 121.294 120.500 0.002 0.000 3.050 73 R HA 0.281 4.621 4.340 0.000 0.000 0.275 73 R C -0.221 176.081 176.300 0.004 0.000 1.373 73 R CA 0.080 56.181 56.100 0.001 0.000 1.612 73 R CB 0.380 30.679 30.300 -0.002 0.000 1.218 73 R HN 0.727 nan 8.270 nan 0.000 0.621 74 K N 0.857 121.261 120.400 0.008 0.000 2.118 74 K HA 0.443 4.763 4.320 0.000 0.000 0.254 74 K C -0.484 176.122 176.600 0.011 0.000 0.961 74 K CA -0.757 55.536 56.287 0.011 0.000 0.876 74 K CB 1.144 33.653 32.500 0.016 0.000 1.077 74 K HN 0.256 nan 8.250 nan 0.000 0.440 75 R N 2.798 123.305 120.500 0.011 0.000 2.297 75 R HA 0.202 4.542 4.340 0.000 0.000 0.308 75 R C 0.013 176.322 176.300 0.016 0.000 1.029 75 R CA -0.717 55.387 56.100 0.006 0.000 0.929 75 R CB 1.171 31.472 30.300 0.001 0.000 1.046 75 R HN 0.543 nan 8.270 nan 0.000 0.461 76 R N 3.233 123.736 120.500 0.004 0.000 2.698 76 R HA -0.060 4.280 4.340 0.000 0.000 0.266 76 R C 0.304 176.588 176.300 -0.026 0.000 1.026 76 R CA -0.249 55.856 56.100 0.009 0.000 1.102 76 R CB 0.477 30.751 30.300 -0.043 0.000 0.978 76 R HN 0.692 nan 8.270 nan 0.000 0.436 77 H N 3.392 122.461 119.070 -0.000 0.000 3.070 77 H HA -0.020 4.536 4.556 0.000 0.000 0.313 77 H C -0.415 174.913 175.328 -0.000 0.000 0.997 77 H CA 0.453 56.501 56.048 -0.000 0.000 1.438 77 H CB 0.656 30.418 29.762 0.000 0.000 1.455 77 H HN 0.596 nan 8.280 nan 0.000 0.575 78 K N 2.383 122.756 120.400 -0.045 0.000 2.356 78 K HA 0.237 4.557 4.320 0.000 0.000 0.195 78 K C 0.580 177.176 176.600 -0.006 0.000 1.037 78 K CA 0.530 56.772 56.287 -0.075 0.000 1.014 78 K CB 0.659 33.137 32.500 -0.036 0.000 0.815 78 K HN 0.684 nan 8.250 nan 0.000 0.507 79 A N 0.709 123.583 122.820 0.089 0.000 2.350 79 A HA 0.621 4.941 4.320 0.000 0.000 0.318 79 A C -0.055 177.657 177.584 0.214 0.000 1.132 79 A CA -0.553 51.549 52.037 0.109 0.000 0.811 79 A CB 0.811 19.851 19.000 0.067 0.000 1.313 79 A HN 0.155 nan 8.150 nan 0.000 0.454 80 G N 0.057 108.932 108.800 0.126 0.000 2.321 80 G HA2 0.438 4.398 3.960 0.000 0.000 0.237 80 G HA3 0.438 4.398 3.960 0.000 0.000 0.237 80 G C -0.145 174.762 174.900 0.011 0.000 1.282 80 G CA 0.284 45.439 45.100 0.093 0.000 0.886 80 G HN 0.683 nan 8.290 nan 0.000 0.528 81 R N -0.272 120.165 120.500 -0.105 0.000 2.707 81 R HA 0.376 4.716 4.340 0.000 0.000 0.272 81 R C 0.092 176.290 176.300 -0.169 0.000 1.011 81 R CA -0.888 55.089 56.100 -0.204 0.000 0.893 81 R CB 1.476 31.507 30.300 -0.448 0.000 1.233 81 R HN 0.792 nan 8.270 nan 0.000 0.464 82 R N 0.842 121.273 120.500 -0.116 0.000 2.441 82 R HA 0.219 4.559 4.340 0.000 0.000 0.284 82 R C 0.624 176.867 176.300 -0.094 0.000 1.070 82 R CA 0.219 56.271 56.100 -0.080 0.000 1.047 82 R CB 1.000 31.269 30.300 -0.050 0.000 1.016 82 R HN 0.859 nan 8.270 nan 0.000 0.477 83 S N 1.754 117.415 115.700 -0.066 0.000 2.434 83 S HA -0.325 4.145 4.470 0.000 0.000 0.250 83 S C 1.665 176.232 174.600 -0.055 0.000 1.102 83 S CA 1.598 59.767 58.200 -0.053 0.000 1.104 83 S CB -0.360 62.824 63.200 -0.027 0.000 0.957 83 S HN 0.714 nan 8.310 nan 0.000 0.456 84 K N 1.179 121.550 120.400 -0.048 0.000 2.063 84 K HA -0.001 4.319 4.320 0.000 0.000 0.208 84 K C 1.342 177.912 176.600 -0.050 0.000 1.048 84 K CA 1.158 57.422 56.287 -0.039 0.000 0.928 84 K CB -0.284 32.197 32.500 -0.032 0.000 0.713 84 K HN 0.392 nan 8.250 nan 0.000 0.442 85 R N 0.892 121.344 120.500 -0.079 0.000 2.721 85 R HA 0.136 4.476 4.340 0.000 0.000 0.296 85 R C 0.967 177.173 176.300 -0.157 0.000 1.174 85 R CA 0.110 56.155 56.100 -0.091 0.000 1.129 85 R CB 0.240 30.489 30.300 -0.085 0.000 1.316 85 R HN 0.343 nan 8.270 nan 0.000 0.571 86 Q N -0.578 119.138 119.800 -0.141 0.000 2.280 86 Q HA 0.160 4.500 4.340 0.000 0.000 0.228 86 Q C 0.719 176.733 176.000 0.024 0.000 0.857 86 Q CA -0.022 55.695 55.803 -0.143 0.000 0.939 86 Q CB 0.998 29.651 28.738 -0.142 0.000 1.114 86 Q HN 0.313 nan 8.270 nan 0.000 0.514 87 G N 0.242 109.044 108.800 0.004 0.000 2.464 87 G HA2 0.155 4.115 3.960 0.000 0.000 0.231 87 G HA3 0.155 4.115 3.960 0.000 0.000 0.231 87 G C 0.474 175.398 174.900 0.040 0.000 1.267 87 G CA -0.031 45.082 45.100 0.021 0.000 0.863 87 G HN 0.100 nan 8.290 nan 0.000 0.559 88 V N 0.862 120.799 119.914 0.037 0.000 3.273 88 V HA -0.005 4.115 4.120 0.000 0.000 0.208 88 V C 2.533 178.642 176.094 0.024 0.000 1.464 88 V CA 1.291 63.613 62.300 0.037 0.000 1.270 88 V CB -0.217 31.634 31.823 0.046 0.000 1.161 88 V HN 0.691 nan 8.190 nan 0.000 0.512 89 T N 0.862 115.428 114.554 0.021 0.000 2.812 89 T HA -0.086 4.264 4.350 0.000 0.000 0.264 89 T C 1.605 176.313 174.700 0.013 0.000 1.042 89 T CA 1.445 63.554 62.100 0.015 0.000 1.140 89 T CB -0.133 68.743 68.868 0.014 0.000 0.870 89 T HN 0.331 nan 8.240 nan 0.000 0.445 90 R N 0.177 120.684 120.500 0.013 0.000 2.388 90 R HA 0.358 4.698 4.340 0.000 0.000 0.247 90 R C -0.110 176.196 176.300 0.010 0.000 0.931 90 R CA -0.089 56.017 56.100 0.011 0.000 1.082 90 R CB 0.056 30.362 30.300 0.010 0.000 1.135 90 R HN 0.354 nan 8.270 nan 0.000 0.525 91 I N 2.215 122.792 120.570 0.011 0.000 2.352 91 I HA 0.035 4.205 4.170 0.000 0.000 0.290 91 I C 0.726 176.849 176.117 0.009 0.000 1.036 91 I CA -0.048 61.258 61.300 0.010 0.000 1.336 91 I CB 1.280 39.286 38.000 0.011 0.000 1.407 91 I HN 0.113 nan 8.210 nan 0.000 0.497 92 T N 4.347 118.906 114.554 0.008 0.000 2.952 92 T HA 0.550 4.900 4.350 0.000 0.000 0.286 92 T C 0.199 174.903 174.700 0.007 0.000 1.024 92 T CA -1.095 61.009 62.100 0.008 0.000 1.029 92 T CB 1.480 70.353 68.868 0.008 0.000 1.094 92 T HN 0.381 nan 8.240 nan 0.000 0.515 93 R N 0.432 120.935 120.500 0.006 0.000 2.583 93 R HA 0.378 4.718 4.340 0.000 0.000 0.268 93 R C 1.266 177.569 176.300 0.005 0.000 1.101 93 R CA -0.714 55.389 56.100 0.005 0.000 1.180 93 R CB 0.690 30.993 30.300 0.004 0.000 1.128 93 R HN 0.717 nan 8.270 nan 0.000 0.568 94 R N 0.461 120.964 120.500 0.004 0.000 2.276 94 R HA 0.076 4.416 4.340 0.000 0.000 0.196 94 R C 0.183 176.483 176.300 0.001 0.000 0.961 94 R CA 0.602 56.704 56.100 0.004 0.000 1.024 94 R CB 0.271 30.573 30.300 0.005 0.000 0.940 94 R HN 0.267 nan 8.270 nan 0.000 0.480 95 K N 2.162 122.561 120.400 -0.001 0.000 2.185 95 K HA 0.070 4.390 4.320 0.000 0.000 0.269 95 K C -0.557 176.035 176.600 -0.014 0.000 0.987 95 K CA -0.603 55.678 56.287 -0.009 0.000 0.865 95 K CB 1.285 33.779 32.500 -0.009 0.000 1.090 95 K HN 0.061 nan 8.250 nan 0.000 0.450 96 D N 2.725 123.113 120.400 -0.021 0.000 2.360 96 D HA -0.018 4.622 4.640 0.000 0.000 0.242 96 D C 1.190 177.463 176.300 -0.045 0.000 1.184 96 D CA -0.221 53.767 54.000 -0.021 0.000 0.930 96 D CB 0.929 41.719 40.800 -0.017 0.000 1.161 96 D HN 0.399 nan 8.370 nan 0.000 0.447 97 I N -0.166 120.385 120.570 -0.031 0.000 2.335 97 I HA -0.307 3.863 4.170 0.000 0.000 0.251 97 I C 2.714 178.723 176.117 -0.180 0.000 1.129 97 I CA 1.209 62.481 61.300 -0.047 0.000 1.402 97 I CB -0.381 37.637 38.000 0.031 0.000 1.069 97 I HN 0.527 nan 8.210 nan 0.000 0.424 98 Q N 1.264 120.870 119.800 -0.324 0.000 2.124 98 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 98 Q C 2.296 178.080 176.000 -0.360 0.000 0.977 98 Q CA 1.676 57.060 55.803 -0.698 0.000 0.850 98 Q CB -0.023 28.381 28.738 -0.555 0.000 0.901 98 Q HN 0.312 nan 8.270 nan 0.000 0.429 99 R N -0.522 119.857 120.500 -0.201 0.000 2.092 99 R HA -0.073 4.267 4.340 0.000 0.000 0.231 99 R C 2.111 178.340 176.300 -0.117 0.000 1.119 99 R CA 1.307 57.325 56.100 -0.138 0.000 0.970 99 R CB -0.213 30.036 30.300 -0.086 0.000 0.864 99 R HN 0.182 nan 8.270 nan 0.000 0.440 100 V N 0.758 120.614 119.914 -0.097 0.000 2.343 100 V HA -0.226 3.894 4.120 0.000 0.000 0.247 100 V C 2.338 178.392 176.094 -0.067 0.000 1.051 100 V CA 1.917 64.182 62.300 -0.058 0.000 1.036 100 V CB -0.792 31.007 31.823 -0.041 0.000 0.654 100 V HN 0.543 nan 8.190 nan 0.000 0.451 101 A N -0.236 122.518 122.820 -0.109 0.000 1.902 101 A HA -0.240 4.080 4.320 0.000 0.000 0.217 101 A C 2.177 179.707 177.584 -0.089 0.000 1.181 101 A CA 1.849 53.832 52.037 -0.090 0.000 0.623 101 A CB -0.468 18.460 19.000 -0.120 0.000 0.818 101 A HN 0.629 nan 8.150 nan 0.000 0.443 102 E N -0.340 119.778 120.200 -0.137 0.000 2.110 102 E HA -0.215 4.135 4.350 0.000 0.000 0.193 102 E C 1.987 178.498 176.600 -0.149 0.000 0.988 102 E CA 1.337 57.654 56.400 -0.139 0.000 0.804 102 E CB -0.196 29.406 29.700 -0.164 0.000 0.745 102 E HN 0.737 nan 8.360 nan 0.000 0.458 103 E N 0.599 120.710 120.200 -0.148 0.000 2.072 103 E HA -0.131 4.219 4.350 0.000 0.000 0.191 103 E C 2.192 178.812 176.600 0.033 0.000 0.985 103 E CA 0.572 56.885 56.400 -0.146 0.000 0.801 103 E CB 0.043 29.734 29.700 -0.015 0.000 0.750 103 E HN 0.146 nan 8.360 nan 0.000 0.452 104 R N 0.462 120.982 120.500 0.034 0.000 2.073 104 R HA -0.118 4.222 4.340 0.000 0.000 0.234 104 R C 2.410 178.750 176.300 0.067 0.000 1.134 104 R CA 1.162 57.295 56.100 0.055 0.000 0.952 104 R CB -0.352 29.962 30.300 0.024 0.000 0.850 104 R HN 0.093 nan 8.270 nan 0.000 0.433 105 A N 0.413 123.273 122.820 0.067 0.000 1.883 105 A HA -0.230 4.090 4.320 0.000 0.000 0.217 105 A C 2.207 179.942 177.584 0.251 0.000 1.186 105 A CA 2.055 54.190 52.037 0.163 0.000 0.624 105 A CB -0.782 18.285 19.000 0.112 0.000 0.822 105 A HN 0.325 nan 8.150 nan 0.000 0.444 106 S N -1.169 114.608 115.700 0.128 0.000 2.419 106 S HA -0.140 4.330 4.470 0.000 0.000 0.233 106 S C 2.154 176.904 174.600 0.250 0.000 1.016 106 S CA 1.034 59.325 58.200 0.153 0.000 0.974 106 S CB -0.364 62.790 63.200 -0.076 0.000 0.786 106 S HN 0.531 nan 8.310 nan 0.000 0.492 107 R N 0.347 120.992 120.500 0.242 0.000 2.090 107 R HA 0.015 4.355 4.340 0.000 0.000 0.228 107 R C 2.281 178.602 176.300 0.036 0.000 1.110 107 R CA 1.527 57.737 56.100 0.183 0.000 0.973 107 R CB -1.430 28.956 30.300 0.144 0.000 0.869 107 R HN 0.401 nan 8.270 nan 0.000 0.440 108 T N 0.504 115.028 114.554 -0.051 0.000 2.821 108 T HA -0.068 4.282 4.350 0.000 0.000 0.267 108 T C 0.455 174.865 174.700 -0.484 0.000 1.046 108 T CA 1.074 62.978 62.100 -0.327 0.000 1.139 108 T CB -0.104 68.443 68.868 -0.536 0.000 0.871 108 T HN 0.072 nan 8.240 nan 0.000 0.454 109 F N 1.741 121.708 119.950 0.029 0.000 2.434 109 F HA 0.319 4.846 4.527 0.000 0.000 0.316 109 F C -1.526 174.296 175.800 0.038 0.000 1.222 109 F CA -2.675 55.338 58.000 0.022 0.000 1.207 109 F CB 0.893 39.898 39.000 0.008 0.000 1.466 109 F HN -0.024 nan 8.300 nan 0.000 0.545 110 P HA -0.266 nan 4.420 nan 0.000 0.217 110 P C 1.007 178.377 177.300 0.117 0.000 1.148 110 P CA 1.703 64.874 63.100 0.119 0.000 0.834 110 P CB 0.194 31.928 31.700 0.058 0.000 0.783 111 N N -0.408 118.361 118.700 0.115 0.000 2.424 111 N HA -0.013 4.727 4.740 0.000 0.000 0.178 111 N C 0.788 176.343 175.510 0.074 0.000 1.060 111 N CA 0.245 53.345 53.050 0.084 0.000 0.901 111 N CB -0.645 37.885 38.487 0.071 0.000 0.979 111 N HN 0.219 nan 8.380 nan 0.000 0.451 112 L N 0.683 121.966 121.223 0.100 0.000 2.399 112 L HA 0.434 4.774 4.340 0.000 0.000 0.265 112 L C 0.394 177.277 176.870 0.022 0.000 1.089 112 L CA -0.792 54.069 54.840 0.035 0.000 0.802 112 L CB 0.912 42.966 42.059 -0.007 0.000 1.180 112 L HN -0.119 nan 8.230 nan 0.000 0.454 113 R N 0.476 120.954 120.500 -0.037 0.000 2.494 113 R HA 0.473 4.813 4.340 0.000 0.000 0.305 113 R C -1.117 175.138 176.300 -0.075 0.000 0.959 113 R CA -0.886 55.187 56.100 -0.046 0.000 0.864 113 R CB 2.220 32.481 30.300 -0.065 0.000 1.159 113 R HN 0.284 nan 8.270 nan 0.000 0.446 114 V N 4.651 124.522 119.914 -0.073 0.000 2.585 114 V HA -0.066 4.054 4.120 0.000 0.000 0.296 114 V C 1.151 177.224 176.094 -0.034 0.000 1.035 114 V CA 0.292 62.547 62.300 -0.075 0.000 1.084 114 V CB 0.906 32.664 31.823 -0.107 0.000 0.953 114 V HN 0.687 nan 8.190 nan 0.000 0.483 115 L N 3.822 125.032 121.223 -0.021 0.000 2.349 115 L HA 0.418 4.758 4.340 0.000 0.000 0.200 115 L C 0.614 177.530 176.870 0.077 0.000 1.064 115 L CA 1.413 56.280 54.840 0.046 0.000 0.821 115 L CB 0.433 42.504 42.059 0.019 0.000 1.027 115 L HN 0.814 nan 8.230 nan 0.000 0.476 116 N N -1.124 117.598 118.700 0.036 0.000 3.356 116 N HA 0.241 4.981 4.740 0.000 0.000 0.246 116 N C -1.508 174.003 175.510 0.002 0.000 1.480 116 N CA 0.410 53.484 53.050 0.041 0.000 0.877 116 N CB 1.704 40.243 38.487 0.087 0.000 1.431 116 N HN 0.171 nan 8.380 nan 0.000 0.500 117 S N -0.535 115.172 115.700 0.010 0.000 2.588 117 S HA 0.813 5.283 4.470 0.000 0.000 0.269 117 S C -1.843 172.775 174.600 0.030 0.000 1.157 117 S CA -0.709 57.440 58.200 -0.086 0.000 0.824 117 S CB 1.799 64.918 63.200 -0.135 0.000 1.126 117 S HN 0.621 nan 8.310 nan 0.000 0.464 118 Y N -1.450 118.869 120.300 0.031 0.000 2.638 118 Y HA 0.825 5.375 4.550 0.000 0.000 0.335 118 Y C -0.338 175.626 175.900 0.107 0.000 1.155 118 Y CA -0.957 57.172 58.100 0.048 0.000 1.046 118 Y CB 0.923 39.346 38.460 -0.062 0.000 1.303 118 Y HN 0.840 nan 8.280 nan 0.000 0.460 119 S N 0.503 116.370 115.700 0.279 0.000 2.565 119 S HA 0.483 4.953 4.470 0.000 0.000 0.274 119 S C 0.025 174.671 174.600 0.076 0.000 1.309 119 S CA 0.030 58.252 58.200 0.037 0.000 1.043 119 S CB 0.589 63.829 63.200 0.067 0.000 0.939 119 S HN 1.391 nan 8.310 nan 0.000 0.504 120 V N 1.712 121.667 119.914 0.068 0.000 2.909 120 V HA 0.731 4.851 4.120 0.000 0.000 0.362 120 V C 0.751 177.231 176.094 0.643 0.000 1.356 120 V CA 0.177 62.641 62.300 0.273 0.000 1.195 120 V CB -0.888 31.049 31.823 0.190 0.000 1.256 120 V HN 1.410 nan 8.190 nan 0.000 0.567 121 G N 0.792 109.890 108.800 0.497 0.000 2.610 121 G HA2 0.169 4.129 3.960 0.000 0.000 0.304 121 G HA3 0.169 4.129 3.960 0.000 0.000 0.304 121 G C -0.787 174.402 174.900 0.481 0.000 1.309 121 G CA 0.110 45.496 45.100 0.476 0.000 0.906 121 G HN 1.602 nan 8.290 nan 0.000 0.521 122 Q N -1.165 118.920 119.800 0.474 0.000 2.829 122 Q HA 0.623 4.963 4.340 0.000 0.000 0.296 122 Q C -1.180 175.040 176.000 0.368 0.000 0.893 122 Q CA -0.216 55.828 55.803 0.401 0.000 0.772 122 Q CB 1.436 30.268 28.738 0.156 0.000 1.489 122 Q HN 0.955 nan 8.270 nan 0.000 0.420 123 D N -0.365 120.188 120.400 0.254 0.000 2.723 123 D HA 0.403 5.043 4.640 0.000 0.000 0.247 123 D C 0.871 177.225 176.300 0.089 0.000 1.134 123 D CA -0.076 54.043 54.000 0.199 0.000 1.099 123 D CB -0.057 40.892 40.800 0.248 0.000 1.287 123 D HN 0.653 nan 8.370 nan 0.000 0.634 124 G N -1.342 107.500 108.800 0.070 0.000 2.534 124 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 124 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 124 G C 1.140 176.046 174.900 0.010 0.000 1.128 124 G CA 0.769 45.893 45.100 0.040 0.000 0.784 124 G HN 0.595 nan 8.290 nan 0.000 0.542 125 R N -0.556 119.937 120.500 -0.011 0.000 2.535 125 R HA 0.315 4.655 4.340 0.000 0.000 0.323 125 R C 0.267 176.501 176.300 -0.110 0.000 0.979 125 R CA -0.222 55.853 56.100 -0.043 0.000 1.120 125 R CB 0.044 30.329 30.300 -0.026 0.000 1.306 125 R HN 0.460 nan 8.270 nan 0.000 0.540 126 Q N 0.252 119.940 119.800 -0.185 0.000 2.756 126 Q HA 0.426 4.766 4.340 0.000 0.000 0.295 126 Q C -1.825 173.925 176.000 -0.416 0.000 0.903 126 Q CA -1.241 54.359 55.803 -0.337 0.000 0.768 126 Q CB 1.402 29.830 28.738 -0.517 0.000 1.472 126 Q HN 0.008 nan 8.270 nan 0.000 0.416 127 K N 0.433 120.582 120.400 -0.419 0.000 2.375 127 K HA 0.563 4.883 4.320 0.000 0.000 0.249 127 K C -1.396 175.008 176.600 -0.326 0.000 0.942 127 K CA -0.651 55.481 56.287 -0.257 0.000 0.806 127 K CB 2.042 34.521 32.500 -0.036 0.000 1.227 127 K HN 0.433 nan 8.250 nan 0.000 0.430 128 W N 1.405 122.680 121.300 -0.042 0.000 2.666 128 W HA 0.337 4.997 4.660 -0.000 0.000 0.334 128 W C -0.219 176.098 176.519 -0.337 0.000 1.051 128 W CA -0.424 56.859 57.345 -0.103 0.000 1.224 128 W CB 1.776 31.192 29.460 -0.074 0.000 1.405 128 W HN 0.644 nan 8.180 nan 0.000 0.513 129 H N 0.087 119.195 119.070 0.064 0.000 2.851 129 H HA 0.263 4.819 4.556 0.000 0.000 0.372 129 H C -0.779 174.395 175.328 -0.258 0.000 1.158 129 H CA -0.680 55.307 56.048 -0.101 0.000 1.159 129 H CB 2.392 32.092 29.762 -0.104 0.000 1.757 129 H HN 0.202 nan 8.280 nan 0.000 0.546 130 E N 1.547 121.485 120.200 -0.436 0.000 2.179 130 E HA 0.489 4.839 4.350 0.000 0.000 0.275 130 E C -0.866 175.396 176.600 -0.563 0.000 0.945 130 E CA -0.903 55.171 56.400 -0.543 0.000 0.792 130 E CB 2.626 31.912 29.700 -0.689 0.000 1.125 130 E HN 0.126 nan 8.360 nan 0.000 0.397 131 V N 4.154 123.882 119.914 -0.309 0.000 2.495 131 V HA 0.377 4.497 4.120 0.000 0.000 0.298 131 V C -0.121 175.872 176.094 -0.167 0.000 1.031 131 V CA -0.724 61.447 62.300 -0.215 0.000 0.871 131 V CB 1.475 33.217 31.823 -0.135 0.000 0.988 131 V HN 0.579 nan 8.190 nan 0.000 0.432 132 I N 5.694 126.202 120.570 -0.103 0.000 2.315 132 I HA 0.446 4.616 4.170 0.000 0.000 0.291 132 I C -0.804 175.263 176.117 -0.084 0.000 1.006 132 I CA -0.231 61.043 61.300 -0.045 0.000 1.265 132 I CB 1.169 39.206 38.000 0.061 0.000 1.387 132 I HN 0.356 nan 8.210 nan 0.000 0.475 133 L N 7.242 128.380 121.223 -0.141 0.000 2.341 133 L HA 0.598 4.938 4.340 0.000 0.000 0.267 133 L C -0.522 176.252 176.870 -0.159 0.000 1.009 133 L CA -0.548 54.192 54.840 -0.167 0.000 0.819 133 L CB 1.845 43.749 42.059 -0.258 0.000 1.323 133 L HN 0.321 nan 8.230 nan 0.000 0.425 134 I N 0.662 121.143 120.570 -0.148 0.000 2.569 134 I HA 0.291 4.461 4.170 0.000 0.000 0.296 134 I C -0.652 175.391 176.117 -0.123 0.000 1.028 134 I CA -0.512 60.696 61.300 -0.153 0.000 1.082 134 I CB 1.835 39.714 38.000 -0.201 0.000 1.264 134 I HN 0.552 nan 8.210 nan 0.000 0.429 135 D N 7.948 128.288 120.400 -0.100 0.000 2.411 135 D HA 0.247 4.887 4.640 0.000 0.000 0.225 135 D C -1.575 174.702 176.300 -0.040 0.000 1.156 135 D CA -1.994 51.981 54.000 -0.042 0.000 0.874 135 D CB 1.519 42.322 40.800 0.005 0.000 1.034 135 D HN 0.226 nan 8.370 nan 0.000 0.502 136 P HA -0.049 nan 4.420 nan 0.000 0.234 136 P C 0.358 177.642 177.300 -0.027 0.000 1.167 136 P CA 0.456 63.517 63.100 -0.066 0.000 0.763 136 P CB 0.570 32.228 31.700 -0.070 0.000 0.835 137 N N -1.479 117.222 118.700 0.000 0.000 2.254 137 N HA -0.021 4.719 4.740 0.000 0.000 0.190 137 N C 0.498 176.010 175.510 0.003 0.000 1.107 137 N CA 0.112 53.161 53.050 -0.001 0.000 0.869 137 N CB -0.180 38.306 38.487 -0.001 0.000 0.983 137 N HN 0.301 nan 8.380 nan 0.000 0.487 138 H N 3.314 122.357 119.070 -0.045 0.000 2.620 138 H HA 0.139 4.695 4.556 0.000 0.000 0.313 138 H C -1.488 173.812 175.328 -0.046 0.000 1.075 138 H CA -1.503 54.519 56.048 -0.042 0.000 1.397 138 H CB 1.902 31.636 29.762 -0.047 0.000 1.446 138 H HN -0.047 nan 8.280 nan 0.000 0.493 139 P HA -0.145 nan 4.420 nan 0.000 0.219 139 P C 1.065 178.452 177.300 0.144 0.000 1.146 139 P CA 1.386 64.505 63.100 0.033 0.000 0.808 139 P CB 0.135 31.796 31.700 -0.065 0.000 0.779 140 A N -0.393 122.656 122.820 0.381 0.000 2.019 140 A HA -0.116 4.204 4.320 0.000 0.000 0.219 140 A C 2.290 179.892 177.584 0.031 0.000 1.164 140 A CA 1.209 53.331 52.037 0.141 0.000 0.644 140 A CB -1.292 17.707 19.000 -0.002 0.000 0.805 140 A HN 0.192 nan 8.150 nan 0.000 0.449 141 I N -1.632 118.964 120.570 0.044 0.000 2.731 141 I HA -0.134 4.036 4.170 0.000 0.000 0.260 141 I C 2.431 178.526 176.117 -0.037 0.000 1.138 141 I CA 0.495 61.772 61.300 -0.039 0.000 1.461 141 I CB -0.216 37.739 38.000 -0.074 0.000 1.128 141 I HN 0.327 nan 8.210 nan 0.000 0.438 142 Q N 0.813 120.610 119.800 -0.006 0.000 2.297 142 Q HA -0.140 4.200 4.340 0.000 0.000 0.208 142 Q C 0.957 176.951 176.000 -0.010 0.000 0.981 142 Q CA 1.005 56.798 55.803 -0.017 0.000 0.876 142 Q CB -0.019 28.713 28.738 -0.009 0.000 0.921 142 Q HN 0.465 nan 8.270 nan 0.000 0.446 143 N N 0.399 119.098 118.700 -0.002 0.000 2.203 143 N HA -0.006 4.734 4.740 0.000 0.000 0.207 143 N C -0.640 174.867 175.510 -0.004 0.000 1.130 143 N CA 0.201 53.251 53.050 0.000 0.000 0.861 143 N CB 0.515 39.005 38.487 0.006 0.000 1.005 143 N HN 0.171 nan 8.380 nan 0.000 0.507 144 D N 1.209 121.599 120.400 -0.017 0.000 2.295 144 D HA 0.047 4.687 4.640 0.000 0.000 0.248 144 D C 0.238 176.541 176.300 0.004 0.000 1.154 144 D CA -0.176 53.813 54.000 -0.019 0.000 0.857 144 D CB 1.271 42.042 40.800 -0.048 0.000 1.117 144 D HN -0.022 nan 8.370 nan 0.000 0.468 145 D N 2.458 122.870 120.400 0.019 0.000 2.263 145 D HA -0.130 4.510 4.640 0.000 0.000 0.208 145 D C 0.568 176.917 176.300 0.082 0.000 0.971 145 D CA 0.936 54.962 54.000 0.044 0.000 0.867 145 D CB 0.452 41.271 40.800 0.033 0.000 0.929 145 D HN 0.548 nan 8.370 nan 0.000 0.492 146 D N -0.439 120.005 120.400 0.074 0.000 2.367 146 D HA 0.091 4.731 4.640 0.000 0.000 0.207 146 D C 1.837 178.258 176.300 0.200 0.000 1.034 146 D CA 0.146 54.224 54.000 0.131 0.000 0.861 146 D CB 0.844 41.690 40.800 0.077 0.000 0.943 146 D HN 0.264 nan 8.370 nan 0.000 0.515 147 L N 0.205 121.453 121.223 0.042 0.000 2.948 147 L HA 0.033 4.373 4.340 0.000 0.000 0.259 147 L C 2.048 178.679 176.870 -0.397 0.000 1.136 147 L CA 0.149 54.864 54.840 -0.207 0.000 0.959 147 L CB 0.297 42.237 42.059 -0.198 0.000 1.370 147 L HN -0.135 nan 8.230 nan 0.000 0.552 148 S N 0.987 116.602 115.700 -0.141 0.000 2.465 148 S HA -0.203 4.267 4.470 0.000 0.000 0.241 148 S C 1.813 176.356 174.600 -0.095 0.000 1.000 148 S CA 0.974 59.106 58.200 -0.113 0.000 0.964 148 S CB -0.662 62.530 63.200 -0.013 0.000 0.763 148 S HN 0.667 nan 8.310 nan 0.000 0.512 149 W N 1.113 122.410 121.300 -0.006 0.000 2.342 149 W HA 0.022 4.682 4.660 0.000 0.000 0.297 149 W C 1.721 178.238 176.519 -0.003 0.000 1.213 149 W CA 0.349 57.691 57.345 -0.004 0.000 1.251 149 W CB -0.930 28.526 29.460 -0.006 0.000 1.136 149 W HN 0.355 nan 8.180 nan 0.000 0.526 150 I N 1.300 121.295 120.570 -0.958 0.000 3.241 150 I HA -0.164 4.006 4.170 0.000 0.000 0.280 150 I C 1.299 177.220 176.117 -0.327 0.000 1.320 150 I CA 0.649 61.416 61.300 -0.889 0.000 1.413 150 I CB -0.149 37.039 38.000 -1.353 0.000 1.060 150 I HN -0.033 nan 8.210 nan 0.000 0.500 151 C N 1.083 120.266 119.300 -0.194 0.000 2.594 151 C HA 0.342 4.802 4.460 0.000 0.000 0.265 151 C C 1.611 176.588 174.990 -0.022 0.000 1.351 151 C CA -0.242 58.720 59.018 -0.094 0.000 1.744 151 C CB -1.426 26.270 27.740 -0.074 0.000 1.890 151 C HN 0.549 nan 8.230 nan 0.000 0.551 152 A N 1.467 124.300 122.820 0.023 0.000 2.498 152 A HA 0.137 4.457 4.320 0.000 0.000 0.239 152 A C 1.071 178.681 177.584 0.044 0.000 1.068 152 A CA 0.248 52.315 52.037 0.051 0.000 0.766 152 A CB 0.235 19.291 19.000 0.094 0.000 1.003 152 A HN 0.457 nan 8.150 nan 0.000 0.497 153 D N 1.243 121.666 120.400 0.037 0.000 2.133 153 D HA -0.192 4.448 4.640 0.000 0.000 0.195 153 D C 1.185 177.512 176.300 0.046 0.000 0.997 153 D CA 2.070 56.091 54.000 0.035 0.000 0.840 153 D CB -0.280 40.537 40.800 0.028 0.000 0.947 153 D HN 0.833 nan 8.370 nan 0.000 0.452 154 D N -0.040 120.393 120.400 0.055 0.000 2.392 154 D HA -0.117 4.523 4.640 0.000 0.000 0.228 154 D C 1.317 177.665 176.300 0.081 0.000 1.003 154 D CA 0.475 54.512 54.000 0.061 0.000 0.917 154 D CB -0.223 40.611 40.800 0.057 0.000 0.890 154 D HN 0.087 nan 8.370 nan 0.000 0.532 155 Q N -0.076 119.777 119.800 0.088 0.000 2.319 155 Q HA 0.295 4.635 4.340 0.000 0.000 0.202 155 Q C 0.350 176.395 176.000 0.075 0.000 0.896 155 Q CA 0.056 55.924 55.803 0.107 0.000 0.942 155 Q CB 0.581 29.395 28.738 0.126 0.000 1.083 155 Q HN 0.416 nan 8.270 nan 0.000 0.510 156 A N 1.865 124.724 122.820 0.065 0.000 2.520 156 A HA 0.035 4.355 4.320 0.000 0.000 0.245 156 A C 0.263 177.912 177.584 0.107 0.000 1.072 156 A CA 0.127 52.206 52.037 0.070 0.000 0.761 156 A CB 0.023 19.058 19.000 0.058 0.000 1.004 156 A HN 0.411 nan 8.150 nan 0.000 0.499 157 D N 0.677 121.163 120.400 0.144 0.000 2.837 157 D HA -0.230 4.410 4.640 0.000 0.000 0.230 157 D C 1.440 177.850 176.300 0.182 0.000 1.152 157 D CA 1.253 55.415 54.000 0.270 0.000 0.736 157 D CB -0.578 40.431 40.800 0.348 0.000 1.084 157 D HN 0.951 nan 8.370 nan 0.000 0.429 158 R N -0.157 120.394 120.500 0.084 0.000 2.133 158 R HA -0.160 4.180 4.340 0.000 0.000 0.247 158 R C 2.057 178.349 176.300 -0.012 0.000 1.151 158 R CA 1.664 57.797 56.100 0.055 0.000 0.971 158 R CB -0.811 29.532 30.300 0.072 0.000 0.866 158 R HN 0.278 nan 8.270 nan 0.000 0.447 159 V N 1.081 120.909 119.914 -0.144 0.000 2.407 159 V HA -0.186 3.934 4.120 0.000 0.000 0.248 159 V C 1.726 177.648 176.094 -0.286 0.000 1.055 159 V CA 1.590 63.722 62.300 -0.281 0.000 1.049 159 V CB -0.468 31.060 31.823 -0.492 0.000 0.662 159 V HN 0.362 nan 8.190 nan 0.000 0.455 160 F N 0.137 120.095 119.950 0.014 0.000 2.699 160 F HA 0.090 4.617 4.527 0.000 0.000 0.298 160 F C 2.236 178.041 175.800 0.009 0.000 1.154 160 F CA 0.707 58.712 58.000 0.009 0.000 1.457 160 F CB -0.054 38.951 39.000 0.009 0.000 1.106 160 F HN 0.079 nan 8.300 nan 0.000 0.585 161 R N -0.358 120.220 120.500 0.129 0.000 2.543 161 R HA 0.270 4.610 4.340 0.000 0.000 0.323 161 R C 1.195 177.522 176.300 0.044 0.000 1.002 161 R CA 0.450 56.603 56.100 0.089 0.000 1.106 161 R CB 0.641 30.992 30.300 0.086 0.000 1.280 161 R HN 0.206 nan 8.270 nan 0.000 0.549 162 G N 1.433 110.245 108.800 0.019 0.000 2.147 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 162 G C 0.578 175.478 174.900 -0.000 0.000 1.005 162 G CA -0.028 45.072 45.100 0.001 0.000 0.713 162 G HN 0.294 nan 8.290 nan 0.000 0.515 163 L N 0.362 121.589 121.223 0.007 0.000 2.599 163 L HA 0.119 4.459 4.340 0.000 0.000 0.230 163 L C 1.614 178.494 176.870 0.016 0.000 1.141 163 L CA 0.566 55.416 54.840 0.017 0.000 0.877 163 L CB -0.387 41.697 42.059 0.043 0.000 1.009 163 L HN 0.245 nan 8.230 nan 0.000 0.447 164 T N -0.292 114.261 114.554 -0.002 0.000 2.828 164 T HA 0.205 4.555 4.350 0.000 0.000 0.290 164 T C 1.414 176.111 174.700 -0.005 0.000 1.019 164 T CA 0.277 62.376 62.100 -0.002 0.000 1.031 164 T CB 1.816 70.662 68.868 -0.036 0.000 1.001 164 T HN 0.322 nan 8.240 nan 0.000 0.531 165 G N 0.641 109.443 108.800 0.003 0.000 2.422 165 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 165 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 165 G C 1.684 176.580 174.900 -0.007 0.000 1.146 165 G CA 0.817 45.916 45.100 -0.001 0.000 0.769 165 G HN 0.776 nan 8.290 nan 0.000 0.547 166 A N 0.708 123.519 122.820 -0.015 0.000 1.968 166 A HA 0.250 4.570 4.320 0.000 0.000 0.217 166 A C 2.637 180.204 177.584 -0.028 0.000 1.169 166 A CA 1.850 53.872 52.037 -0.025 0.000 0.638 166 A CB -0.826 18.143 19.000 -0.052 0.000 0.812 166 A HN 0.469 nan 8.150 nan 0.000 0.446 167 G N -0.249 108.533 108.800 -0.031 0.000 2.433 167 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 167 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 167 G C 1.761 176.652 174.900 -0.015 0.000 1.186 167 G CA 0.885 45.969 45.100 -0.026 0.000 0.779 167 G HN 0.536 nan 8.290 nan 0.000 0.543 168 R N -0.004 120.488 120.500 -0.012 0.000 2.091 168 R HA -0.002 4.338 4.340 0.000 0.000 0.238 168 R C 2.865 179.161 176.300 -0.008 0.000 1.136 168 R CA 1.257 57.351 56.100 -0.010 0.000 0.959 168 R CB -0.238 30.054 30.300 -0.014 0.000 0.856 168 R HN 0.288 nan 8.270 nan 0.000 0.437 169 R N 0.144 120.640 120.500 -0.007 0.000 2.070 169 R HA -0.126 4.214 4.340 0.000 0.000 0.233 169 R C 2.089 178.388 176.300 -0.002 0.000 1.137 169 R CA 1.712 57.810 56.100 -0.003 0.000 0.945 169 R CB -0.535 29.766 30.300 0.001 0.000 0.845 169 R HN 0.178 nan 8.270 nan 0.000 0.430 170 N N 0.998 119.695 118.700 -0.005 0.000 2.334 170 N HA -0.164 4.576 4.740 0.000 0.000 0.187 170 N C 1.006 176.515 175.510 -0.003 0.000 1.016 170 N CA 1.192 54.239 53.050 -0.005 0.000 0.879 170 N CB 0.098 38.578 38.487 -0.012 0.000 0.965 170 N HN 0.110 nan 8.380 nan 0.000 0.438 171 R N -0.806 119.692 120.500 -0.003 0.000 2.335 171 R HA 0.180 4.520 4.340 0.000 0.000 0.223 171 R C 0.663 176.963 176.300 -0.001 0.000 0.940 171 R CA 0.499 56.599 56.100 -0.001 0.000 1.086 171 R CB -0.074 30.225 30.300 -0.001 0.000 1.073 171 R HN 0.249 nan 8.270 nan 0.000 0.504 172 G N 1.533 110.333 108.800 -0.001 0.000 2.273 172 G HA2 -0.258 3.703 3.960 0.000 0.000 0.280 172 G HA3 -0.258 3.703 3.960 0.000 0.000 0.280 172 G C 0.403 175.302 174.900 -0.002 0.000 1.047 172 G CA -0.012 45.088 45.100 -0.000 0.000 0.869 172 G HN 0.352 nan 8.290 nan 0.000 0.502 173 L N -0.102 121.119 121.223 -0.004 0.000 2.607 173 L HA 0.138 4.478 4.340 0.000 0.000 0.228 173 L C 2.546 179.411 176.870 -0.008 0.000 1.123 173 L CA 0.665 55.501 54.840 -0.006 0.000 0.890 173 L CB 0.074 42.127 42.059 -0.009 0.000 1.103 173 L HN 0.293 nan 8.230 nan 0.000 0.468 174 S N 0.311 116.007 115.700 -0.005 0.000 2.351 174 S HA -0.084 4.386 4.470 0.000 0.000 0.220 174 S C 1.313 175.910 174.600 -0.006 0.000 1.035 174 S CA 1.075 59.272 58.200 -0.005 0.000 1.031 174 S CB -0.445 62.755 63.200 -0.001 0.000 0.928 174 S HN 0.518 nan 8.310 nan 0.000 0.433 175 G N 0.702 109.500 108.800 -0.004 0.000 2.398 175 G HA2 0.241 4.201 3.960 0.000 0.000 0.246 175 G HA3 0.241 4.201 3.960 0.000 0.000 0.246 175 G C 0.261 175.158 174.900 -0.006 0.000 1.289 175 G CA -0.395 44.703 45.100 -0.004 0.000 0.869 175 G HN 0.342 nan 8.290 nan 0.000 0.543 176 K N 1.685 122.081 120.400 -0.006 0.000 2.367 176 K HA 0.151 4.471 4.320 0.000 0.000 0.194 176 K C 1.577 178.173 176.600 -0.006 0.000 1.027 176 K CA 0.449 56.732 56.287 -0.008 0.000 1.075 176 K CB 0.945 33.439 32.500 -0.009 0.000 0.845 176 K HN 0.543 nan 8.250 nan 0.000 0.529 177 G N 1.130 109.928 108.800 -0.004 0.000 3.387 177 G HA2 0.082 4.042 3.960 0.000 0.000 0.194 177 G HA3 0.082 4.042 3.960 0.000 0.000 0.194 177 G C -0.932 173.966 174.900 -0.002 0.000 1.417 177 G CA -0.431 44.667 45.100 -0.004 0.000 0.777 177 G HN -0.038 nan 8.290 nan 0.000 0.721 178 K N 0.789 121.187 120.400 -0.002 0.000 2.524 178 K HA 0.303 4.623 4.320 0.000 0.000 0.279 178 K C 1.124 177.724 176.600 -0.001 0.000 0.993 178 K CA 1.271 57.557 56.287 -0.001 0.000 1.030 178 K CB 0.014 32.514 32.500 -0.000 0.000 0.891 178 K HN 1.174 nan 8.250 nan 0.000 0.488 179 G N 1.902 110.702 108.800 -0.000 0.000 2.234 179 G HA2 -0.300 3.660 3.960 0.000 0.000 0.235 179 G HA3 -0.300 3.660 3.960 0.000 0.000 0.235 179 G C 0.413 175.313 174.900 -0.000 0.000 0.997 179 G CA 0.482 45.582 45.100 0.000 0.000 0.623 179 G HN 0.775 nan 8.290 nan 0.000 0.514 180 S N 0.124 115.824 115.700 -0.001 0.000 2.583 180 S HA 0.428 4.898 4.470 0.000 0.000 0.239 180 S C 1.242 175.841 174.600 -0.002 0.000 0.966 180 S CA 0.833 59.032 58.200 -0.002 0.000 0.973 180 S CB 0.652 63.850 63.200 -0.003 0.000 0.794 180 S HN 0.361 nan 8.310 nan 0.000 0.463 181 E N 2.598 122.798 120.200 -0.001 0.000 2.160 181 E HA -0.066 4.284 4.350 0.000 0.000 0.195 181 E C 1.388 177.987 176.600 -0.001 0.000 0.991 181 E CA 1.155 57.554 56.400 -0.001 0.000 0.810 181 E CB -0.115 29.585 29.700 -0.001 0.000 0.742 181 E HN 0.623 nan 8.360 nan 0.000 0.466 182 K N -0.404 119.995 120.400 -0.000 0.000 2.387 182 K HA 0.154 4.474 4.320 0.000 0.000 0.203 182 K C 1.163 177.763 176.600 0.000 0.000 1.030 182 K CA 0.702 56.989 56.287 0.000 0.000 1.099 182 K CB 0.969 33.469 32.500 0.001 0.000 0.863 182 K HN 0.179 nan 8.250 nan 0.000 0.529 183 T N -1.944 112.610 114.554 -0.000 0.000 3.056 183 T HA 0.088 4.438 4.350 0.000 0.000 0.241 183 T C 0.991 175.690 174.700 -0.001 0.000 1.006 183 T CA -0.200 61.900 62.100 -0.000 0.000 1.115 183 T CB 0.150 69.017 68.868 -0.001 0.000 0.939 183 T HN -0.016 nan 8.240 nan 0.000 0.462 184 R N 2.802 123.301 120.500 -0.002 0.000 2.349 184 R HA 0.354 4.694 4.340 0.000 0.000 0.299 184 R C -1.733 174.565 176.300 -0.002 0.000 1.027 184 R CA -1.840 54.258 56.100 -0.003 0.000 0.958 184 R CB 1.049 31.346 30.300 -0.005 0.000 1.047 184 R HN 0.118 nan 8.270 nan 0.000 0.468 185 P HA 0.034 nan 4.420 nan 0.000 0.245 185 P C -0.889 176.411 177.300 -0.001 0.000 1.206 185 P CA 0.388 63.487 63.100 -0.003 0.000 0.781 185 P CB 0.526 32.224 31.700 -0.003 0.000 0.994 186 S N -1.857 113.843 115.700 0.001 0.000 2.552 186 S HA 0.307 4.777 4.470 0.000 0.000 0.272 186 S C 0.534 175.136 174.600 0.003 0.000 1.150 186 S CA -0.829 57.373 58.200 0.003 0.000 0.849 186 S CB 0.538 63.741 63.200 0.005 0.000 1.113 186 S HN -0.150 nan 8.310 nan 0.000 0.458 187 L N 1.111 122.337 121.223 0.004 0.000 2.046 187 L HA 0.003 4.343 4.340 0.000 0.000 0.208 187 L C 2.965 179.838 176.870 0.005 0.000 1.077 187 L CA 1.576 56.418 54.840 0.004 0.000 0.747 187 L CB -0.442 41.620 42.059 0.005 0.000 0.896 187 L HN 0.848 nan 8.230 nan 0.000 0.432 188 R N 0.356 120.859 120.500 0.006 0.000 2.070 188 R HA -0.187 4.153 4.340 0.000 0.000 0.233 188 R C 2.622 178.924 176.300 0.005 0.000 1.137 188 R CA 1.861 57.964 56.100 0.006 0.000 0.945 188 R CB -0.258 30.047 30.300 0.008 0.000 0.845 188 R HN 0.433 nan 8.270 nan 0.000 0.430 189 S N 0.192 115.894 115.700 0.004 0.000 2.440 189 S HA -0.075 4.395 4.470 0.000 0.000 0.238 189 S C 1.109 175.710 174.600 0.002 0.000 1.010 189 S CA 1.125 59.327 58.200 0.003 0.000 0.972 189 S CB -0.187 63.014 63.200 0.003 0.000 0.774 189 S HN 0.354 nan 8.310 nan 0.000 0.501 190 N N 1.294 119.996 118.700 0.002 0.000 2.295 190 N HA 0.233 4.973 4.740 0.000 0.000 0.221 190 N C 1.083 176.594 175.510 0.002 0.000 1.129 190 N CA 0.648 53.699 53.050 0.002 0.000 0.836 190 N CB 0.308 38.796 38.487 0.001 0.000 1.040 190 N HN 0.674 nan 8.380 nan 0.000 0.494 191 G N 0.494 109.295 108.800 0.002 0.000 2.155 191 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 191 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 191 G C 0.748 175.649 174.900 0.002 0.000 0.983 191 G CA 0.513 45.614 45.100 0.002 0.000 0.676 191 G HN 0.697 nan 8.290 nan 0.000 0.528 192 G N -0.771 108.031 108.800 0.003 0.000 2.272 192 G HA2 -0.238 3.722 3.960 0.000 0.000 0.280 192 G HA3 -0.238 3.722 3.960 0.000 0.000 0.280 192 G C 0.569 175.470 174.900 0.002 0.000 1.067 192 G CA 1.230 46.332 45.100 0.003 0.000 0.902 192 G HN 1.052 nan 8.290 nan 0.000 0.500 193 K N -0.641 119.760 120.400 0.002 0.000 2.387 193 K HA 0.542 4.862 4.320 0.000 0.000 0.203 193 K C 1.472 178.073 176.600 0.002 0.000 1.030 193 K CA 0.348 56.636 56.287 0.001 0.000 1.099 193 K CB 0.912 33.413 32.500 0.001 0.000 0.863 193 K HN 0.564 nan 8.250 nan 0.000 0.529 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486