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 3cc4_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.046 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 R N 0.717 121.250 120.500 0.056 0.000 2.643 2 R HA 0.426 4.766 4.340 0.000 0.000 0.270 2 R C 0.704 177.072 176.300 0.112 0.000 1.061 2 R CA 0.627 56.761 56.100 0.057 0.000 1.107 2 R CB 0.637 30.947 30.300 0.017 0.000 0.999 2 R HN 0.901 nan 8.270 nan 0.000 0.460 3 S N 1.018 116.785 115.700 0.111 0.000 2.652 3 S HA 0.285 4.755 4.470 0.000 0.000 0.270 3 S C 1.097 175.789 174.600 0.152 0.000 1.243 3 S CA -0.384 57.887 58.200 0.118 0.000 0.999 3 S CB 1.792 65.116 63.200 0.208 0.000 0.973 3 S HN 0.679 nan 8.310 nan 0.000 0.544 4 A N 0.469 123.262 122.820 -0.045 0.000 2.015 4 A HA 0.062 4.382 4.320 0.000 0.000 0.219 4 A C 1.716 179.333 177.584 0.054 0.000 1.163 4 A CA 0.916 52.929 52.037 -0.039 0.000 0.646 4 A CB -1.253 17.577 19.000 -0.284 0.000 0.806 4 A HN 0.912 nan 8.150 nan 0.000 0.448 5 Y N 1.077 121.465 120.300 0.146 0.000 2.224 5 Y HA -0.236 4.314 4.550 0.000 0.000 0.289 5 Y C 3.038 178.996 175.900 0.097 0.000 1.146 5 Y CA 1.290 59.450 58.100 0.100 0.000 1.182 5 Y CB -0.329 38.163 38.460 0.055 0.000 0.983 5 Y HN 0.488 nan 8.280 nan 0.000 0.524 6 S N -0.641 115.191 115.700 0.219 0.000 2.442 6 S HA -0.242 4.228 4.470 0.000 0.000 0.236 6 S C 1.460 176.041 174.600 -0.031 0.000 1.007 6 S CA 1.189 59.414 58.200 0.042 0.000 0.965 6 S CB -0.905 62.245 63.200 -0.084 0.000 0.773 6 S HN 0.530 nan 8.310 nan 0.000 0.504 7 Y N 1.112 121.454 120.300 0.069 0.000 2.475 7 Y HA 0.349 4.899 4.550 0.000 0.000 0.289 7 Y C 2.092 178.047 175.900 0.092 0.000 1.121 7 Y CA 0.312 58.446 58.100 0.057 0.000 1.257 7 Y CB -0.251 38.226 38.460 0.027 0.000 1.026 7 Y HN 0.269 nan 8.280 nan 0.000 0.555 8 I N -0.627 120.108 120.570 0.276 0.000 2.406 8 I HA -0.194 3.976 4.170 0.000 0.000 0.249 8 I C 2.544 178.843 176.117 0.303 0.000 1.122 8 I CA 0.959 62.430 61.300 0.284 0.000 1.431 8 I CB -0.250 37.896 38.000 0.245 0.000 1.087 8 I HN 0.044 nan 8.210 nan 0.000 0.424 9 R N 1.158 121.776 120.500 0.196 0.000 2.066 9 R HA -0.215 4.125 4.340 0.000 0.000 0.232 9 R C 1.823 178.212 176.300 0.147 0.000 1.131 9 R CA 2.123 58.311 56.100 0.148 0.000 0.955 9 R CB -0.181 30.164 30.300 0.075 0.000 0.851 9 R HN 0.238 nan 8.270 nan 0.000 0.432 10 D N -0.674 119.780 120.400 0.090 0.000 2.219 10 D HA -0.053 4.587 4.640 0.000 0.000 0.205 10 D C 1.566 177.905 176.300 0.065 0.000 0.970 10 D CA 1.084 55.112 54.000 0.047 0.000 0.851 10 D CB 0.166 40.949 40.800 -0.029 0.000 0.943 10 D HN 0.407 nan 8.370 nan 0.000 0.488 11 A N -0.536 122.343 122.820 0.099 0.000 1.929 11 A HA -0.082 4.238 4.320 0.000 0.000 0.216 11 A C 1.587 179.118 177.584 -0.088 0.000 1.176 11 A CA 0.603 52.643 52.037 0.005 0.000 0.628 11 A CB -0.941 18.066 19.000 0.012 0.000 0.816 11 A HN 0.394 nan 8.150 nan 0.000 0.444 12 W N 0.448 121.769 121.300 0.035 0.000 2.937 12 W HA 0.137 4.797 4.660 -0.000 0.000 0.245 12 W C 1.865 178.404 176.519 0.032 0.000 1.306 12 W CA 0.677 58.044 57.345 0.037 0.000 1.470 12 W CB 0.206 29.688 29.460 0.036 0.000 1.132 12 W HN 0.264 nan 8.180 nan 0.000 0.675 13 K N 0.007 120.507 120.400 0.167 0.000 2.211 13 K HA -0.052 4.268 4.320 0.000 0.000 0.203 13 K C 0.222 176.862 176.600 0.066 0.000 1.050 13 K CA 0.780 57.133 56.287 0.110 0.000 0.945 13 K CB -0.083 32.458 32.500 0.067 0.000 0.732 13 K HN -0.008 nan 8.250 nan 0.000 0.451 14 N N 0.740 119.447 118.700 0.012 0.000 2.727 14 N HA 0.100 4.840 4.740 0.000 0.000 0.252 14 N C -2.411 173.033 175.510 -0.111 0.000 1.283 14 N CA -0.907 52.127 53.050 -0.027 0.000 0.782 14 N CB 1.576 40.046 38.487 -0.029 0.000 1.199 14 N HN -0.016 nan 8.380 nan 0.000 0.520 15 P HA 0.021 nan 4.420 nan 0.000 0.242 15 P C 0.956 178.141 177.300 -0.192 0.000 1.197 15 P CA 0.597 63.520 63.100 -0.296 0.000 0.765 15 P CB 0.270 31.813 31.700 -0.261 0.000 0.936 16 G N -1.180 107.558 108.800 -0.103 0.000 3.159 16 G HA2 0.074 4.034 3.960 0.000 0.000 0.232 16 G HA3 0.074 4.034 3.960 0.000 0.000 0.232 16 G C -0.023 174.832 174.900 -0.075 0.000 1.116 16 G CA -0.052 45.007 45.100 -0.068 0.000 0.767 16 G HN 0.154 nan 8.290 nan 0.000 0.547 17 D N -0.470 119.875 120.400 -0.092 0.000 2.374 17 D HA 0.538 5.178 4.640 0.000 0.000 0.239 17 D C 0.945 177.186 176.300 -0.099 0.000 0.991 17 D CA 0.642 54.594 54.000 -0.081 0.000 0.960 17 D CB 1.826 42.591 40.800 -0.060 0.000 1.284 17 D HN 0.281 nan 8.370 nan 0.000 0.512 18 G N 0.608 109.360 108.800 -0.080 0.000 2.601 18 G HA2 -0.323 3.637 3.960 0.000 0.000 0.252 18 G HA3 -0.323 3.637 3.960 0.000 0.000 0.252 18 G C 0.733 175.580 174.900 -0.089 0.000 1.294 18 G CA 0.309 45.363 45.100 -0.077 0.000 0.912 18 G HN 0.536 nan 8.290 nan 0.000 0.574 19 Q N -0.816 118.936 119.800 -0.080 0.000 2.224 19 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 19 Q C 2.753 178.693 176.000 -0.101 0.000 0.970 19 Q CA 1.398 57.155 55.803 -0.076 0.000 0.865 19 Q CB -0.100 28.606 28.738 -0.053 0.000 0.922 19 Q HN 0.471 nan 8.270 nan 0.000 0.445 20 L N 0.693 121.826 121.223 -0.151 0.000 2.141 20 L HA -0.075 4.265 4.340 0.000 0.000 0.209 20 L C 2.122 178.865 176.870 -0.211 0.000 1.094 20 L CA 1.665 56.362 54.840 -0.238 0.000 0.763 20 L CB -0.703 41.100 42.059 -0.427 0.000 0.908 20 L HN 0.100 nan 8.230 nan 0.000 0.437 21 A N -0.954 121.770 122.820 -0.161 0.000 1.902 21 A HA -0.261 4.059 4.320 0.000 0.000 0.217 21 A C 2.348 179.895 177.584 -0.063 0.000 1.181 21 A CA 1.866 53.835 52.037 -0.113 0.000 0.623 21 A CB -0.597 18.340 19.000 -0.105 0.000 0.818 21 A HN 0.575 nan 8.150 nan 0.000 0.443 22 E N -0.539 119.617 120.200 -0.074 0.000 2.107 22 E HA -0.063 4.287 4.350 0.000 0.000 0.191 22 E C 1.983 178.606 176.600 0.039 0.000 0.982 22 E CA 0.528 56.907 56.400 -0.035 0.000 0.809 22 E CB -0.137 29.518 29.700 -0.075 0.000 0.756 22 E HN 0.599 nan 8.360 nan 0.000 0.459 23 L N 0.743 121.948 121.223 -0.031 0.000 2.017 23 L HA -0.224 4.116 4.340 0.000 0.000 0.208 23 L C 2.621 179.423 176.870 -0.113 0.000 1.073 23 L CA 1.129 55.938 54.840 -0.052 0.000 0.745 23 L CB -0.182 41.839 42.059 -0.064 0.000 0.894 23 L HN 0.241 nan 8.230 nan 0.000 0.432 24 Q N -1.368 118.351 119.800 -0.135 0.000 2.167 24 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 24 Q C 1.820 177.709 176.000 -0.185 0.000 0.970 24 Q CA 1.619 57.287 55.803 -0.225 0.000 0.855 24 Q CB -0.393 28.246 28.738 -0.164 0.000 0.911 24 Q HN 0.618 nan 8.270 nan 0.000 0.438 25 W N 1.894 123.065 121.300 -0.215 0.000 2.374 25 W HA -0.186 4.474 4.660 -0.000 0.000 0.288 25 W C 1.889 178.294 176.519 -0.190 0.000 1.218 25 W CA 1.521 58.767 57.345 -0.164 0.000 1.245 25 W CB 0.155 29.547 29.460 -0.113 0.000 1.126 25 W HN 0.186 nan 8.180 nan 0.000 0.545 26 Q N -0.383 119.388 119.800 -0.048 0.000 2.033 26 Q HA -0.094 4.246 4.340 0.000 0.000 0.196 26 Q C 2.347 178.122 176.000 -0.376 0.000 0.970 26 Q CA 1.339 57.026 55.803 -0.194 0.000 0.828 26 Q CB -0.403 28.323 28.738 -0.020 0.000 0.895 26 Q HN 0.226 nan 8.270 nan 0.000 0.440 27 R N 0.739 120.950 120.500 -0.480 0.000 2.091 27 R HA -0.170 4.170 4.340 0.000 0.000 0.238 27 R C 2.227 177.800 176.300 -1.212 0.000 1.136 27 R CA 1.494 57.095 56.100 -0.831 0.000 0.959 27 R CB -0.148 29.490 30.300 -1.104 0.000 0.856 27 R HN 0.350 nan 8.270 nan 0.000 0.437 28 Q N 0.219 119.372 119.800 -1.078 0.000 2.291 28 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 28 Q C 2.002 177.770 176.000 -0.387 0.000 0.976 28 Q CA 1.193 56.500 55.803 -0.827 0.000 0.875 28 Q CB 0.056 28.482 28.738 -0.520 0.000 0.927 28 Q HN 0.484 nan 8.270 nan 0.000 0.450 29 Q N 0.261 119.822 119.800 -0.399 0.000 2.167 29 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 29 Q C 1.534 177.447 176.000 -0.143 0.000 0.970 29 Q CA 1.015 56.658 55.803 -0.267 0.000 0.855 29 Q CB 0.150 28.670 28.738 -0.363 0.000 0.911 29 Q HN 0.438 nan 8.270 nan 0.000 0.438 30 E N -0.563 119.536 120.200 -0.169 0.000 2.170 30 E HA -0.119 4.231 4.350 0.000 0.000 0.191 30 E C 1.577 178.258 176.600 0.135 0.000 0.981 30 E CA 0.415 56.800 56.400 -0.026 0.000 0.830 30 E CB 0.100 29.785 29.700 -0.025 0.000 0.775 30 E HN 0.394 nan 8.360 nan 0.000 0.470 31 W N 1.278 122.480 121.300 -0.163 0.000 2.388 31 W HA -0.022 4.638 4.660 -0.000 0.000 0.294 31 W C 1.988 178.584 176.519 0.128 0.000 1.212 31 W CA 0.469 57.716 57.345 -0.163 0.000 1.271 31 W CB -0.668 28.374 29.460 -0.697 0.000 1.126 31 W HN 0.016 nan 8.180 nan 0.000 0.535 32 R N 0.095 120.830 120.500 0.393 0.000 2.193 32 R HA -0.101 4.239 4.340 0.000 0.000 0.229 32 R C 1.296 177.727 176.300 0.218 0.000 1.110 32 R CA 1.106 57.434 56.100 0.381 0.000 0.988 32 R CB -0.295 30.165 30.300 0.266 0.000 0.871 32 R HN 0.101 nan 8.270 nan 0.000 0.458 33 N N 0.268 119.065 118.700 0.161 0.000 2.280 33 N HA 0.024 4.764 4.740 0.000 0.000 0.192 33 N C -0.119 175.455 175.510 0.107 0.000 1.109 33 N CA 0.340 53.453 53.050 0.104 0.000 0.855 33 N CB 0.529 39.053 38.487 0.062 0.000 0.974 33 N HN 0.312 nan 8.380 nan 0.000 0.482 34 E N -0.351 119.939 120.200 0.150 0.000 2.292 34 E HA 0.433 4.783 4.350 0.000 0.000 0.258 34 E C 0.847 177.516 176.600 0.115 0.000 1.115 34 E CA -0.694 55.779 56.400 0.122 0.000 0.929 34 E CB 0.921 30.696 29.700 0.125 0.000 1.161 34 E HN 0.082 nan 8.360 nan 0.000 0.453 35 G N -0.316 108.530 108.800 0.077 0.000 2.481 35 G HA2 0.186 4.146 3.960 0.000 0.000 0.251 35 G HA3 0.186 4.146 3.960 0.000 0.000 0.251 35 G C 0.551 175.490 174.900 0.065 0.000 1.492 35 G CA 0.462 45.596 45.100 0.056 0.000 1.060 35 G HN 0.519 nan 8.290 nan 0.000 0.553 36 A N -2.067 120.771 122.820 0.029 0.000 1.924 36 A HA 0.497 4.817 4.320 0.000 0.000 0.211 36 A C 0.502 178.096 177.584 0.017 0.000 1.198 36 A CA 0.862 52.909 52.037 0.016 0.000 0.657 36 A CB 0.121 19.117 19.000 -0.006 0.000 0.852 36 A HN 0.597 nan 8.150 nan 0.000 0.454 37 V N 1.869 121.785 119.914 0.003 0.000 2.447 37 V HA 0.390 4.510 4.120 0.000 0.000 0.292 37 V C -1.438 174.664 176.094 0.013 0.000 1.021 37 V CA -0.749 61.556 62.300 0.009 0.000 0.850 37 V CB 1.535 33.346 31.823 -0.019 0.000 1.005 37 V HN 0.344 nan 8.190 nan 0.000 0.426 38 E N 3.629 123.843 120.200 0.025 0.000 2.155 38 E HA 0.368 4.718 4.350 0.000 0.000 0.264 38 E C -0.367 176.269 176.600 0.060 0.000 0.886 38 E CA -0.728 55.688 56.400 0.026 0.000 0.752 38 E CB 2.522 32.213 29.700 -0.015 0.000 1.133 38 E HN 0.577 nan 8.360 nan 0.000 0.414 39 R N 3.798 124.376 120.500 0.129 0.000 2.442 39 R HA 0.272 4.612 4.340 0.000 0.000 0.291 39 R C 0.054 176.390 176.300 0.059 0.000 1.069 39 R CA -0.093 56.099 56.100 0.152 0.000 1.022 39 R CB 0.108 30.557 30.300 0.249 0.000 0.976 39 R HN 0.540 nan 8.270 nan 0.000 0.443 40 I N 0.429 121.010 120.570 0.019 0.000 2.509 40 I HA 0.320 4.490 4.170 0.000 0.000 0.293 40 I C 0.628 176.755 176.117 0.017 0.000 1.020 40 I CA -0.840 60.465 61.300 0.008 0.000 1.088 40 I CB 2.227 40.211 38.000 -0.027 0.000 1.267 40 I HN 0.682 nan 8.210 nan 0.000 0.430 41 E N 3.154 123.374 120.200 0.033 0.000 2.106 41 E HA -0.012 4.338 4.350 0.000 0.000 0.192 41 E C 0.103 176.739 176.600 0.061 0.000 0.984 41 E CA 0.912 57.340 56.400 0.047 0.000 0.806 41 E CB 0.477 30.206 29.700 0.049 0.000 0.750 41 E HN 0.493 nan 8.360 nan 0.000 0.458 42 R N 0.531 121.056 120.500 0.042 0.000 2.621 42 R HA 0.388 4.728 4.340 0.000 0.000 0.292 42 R C -2.641 173.640 176.300 -0.032 0.000 0.969 42 R CA -2.351 53.766 56.100 0.028 0.000 0.887 42 R CB 1.280 31.613 30.300 0.056 0.000 1.180 42 R HN -0.022 nan 8.270 nan 0.000 0.450 43 P HA 0.129 nan 4.420 nan 0.000 0.268 43 P C 0.420 177.702 177.300 -0.030 0.000 1.205 43 P CA 0.023 63.045 63.100 -0.129 0.000 0.771 43 P CB 0.702 32.193 31.700 -0.348 0.000 0.858 44 T N 1.536 116.116 114.554 0.043 0.000 2.904 44 T HA -0.040 4.310 4.350 0.000 0.000 0.267 44 T C 0.618 175.323 174.700 0.009 0.000 1.059 44 T CA 1.170 63.328 62.100 0.097 0.000 1.137 44 T CB -0.147 68.836 68.868 0.193 0.000 0.879 44 T HN 0.347 nan 8.240 nan 0.000 0.467 45 R N 1.091 121.489 120.500 -0.170 0.000 2.396 45 R HA 0.411 4.751 4.340 0.000 0.000 0.292 45 R C 0.700 176.776 176.300 -0.373 0.000 1.240 45 R CA -0.239 55.626 56.100 -0.391 0.000 1.270 45 R CB 0.627 30.430 30.300 -0.829 0.000 1.108 45 R HN 0.176 nan 8.270 nan 0.000 0.573 46 L N 2.144 123.276 121.223 -0.152 0.000 2.042 46 L HA -0.258 4.082 4.340 0.000 0.000 0.210 46 L C 2.034 178.820 176.870 -0.141 0.000 1.076 46 L CA 1.926 56.705 54.840 -0.101 0.000 0.749 46 L CB -0.124 42.007 42.059 0.119 0.000 0.893 46 L HN 0.704 nan 8.230 nan 0.000 0.432 47 D N -0.204 120.147 120.400 -0.082 0.000 2.097 47 D HA -0.313 4.327 4.640 0.000 0.000 0.195 47 D C 1.973 178.138 176.300 -0.226 0.000 0.989 47 D CA 1.446 55.372 54.000 -0.124 0.000 0.827 47 D CB -0.234 40.574 40.800 0.015 0.000 0.966 47 D HN 0.113 nan 8.370 nan 0.000 0.456 48 K N 1.099 121.297 120.400 -0.337 0.000 2.097 48 K HA 0.021 4.341 4.320 0.000 0.000 0.205 48 K C 2.178 178.515 176.600 -0.438 0.000 1.050 48 K CA 1.528 57.553 56.287 -0.437 0.000 0.938 48 K CB -0.537 31.536 32.500 -0.711 0.000 0.718 48 K HN 0.192 nan 8.250 nan 0.000 0.442 49 A N 0.807 123.320 122.820 -0.513 0.000 1.855 49 A HA -0.135 4.185 4.320 0.000 0.000 0.215 49 A C 2.113 179.676 177.584 -0.034 0.000 1.191 49 A CA 1.604 53.483 52.037 -0.264 0.000 0.613 49 A CB -0.477 18.279 19.000 -0.406 0.000 0.829 49 A HN 0.312 nan 8.150 nan 0.000 0.442 50 R N -0.717 119.755 120.500 -0.048 0.000 2.096 50 R HA -0.081 4.259 4.340 0.000 0.000 0.235 50 R C 2.528 178.796 176.300 -0.054 0.000 1.127 50 R CA 1.332 57.431 56.100 -0.001 0.000 0.968 50 R CB -0.384 29.823 30.300 -0.156 0.000 0.861 50 R HN 0.522 nan 8.270 nan 0.000 0.440 51 S N 0.614 116.254 115.700 -0.101 0.000 2.402 51 S HA -0.129 4.341 4.470 0.000 0.000 0.229 51 S C 1.733 176.317 174.600 -0.027 0.000 1.021 51 S CA 1.147 59.302 58.200 -0.076 0.000 0.974 51 S CB 0.108 63.251 63.200 -0.095 0.000 0.800 51 S HN 0.330 nan 8.310 nan 0.000 0.484 52 Q N -0.937 118.859 119.800 -0.007 0.000 2.424 52 Q HA 0.217 4.557 4.340 0.000 0.000 0.204 52 Q C 1.293 177.345 176.000 0.087 0.000 0.933 52 Q CA 0.569 56.400 55.803 0.047 0.000 0.929 52 Q CB 0.433 29.218 28.738 0.078 0.000 1.037 52 Q HN 0.672 nan 8.270 nan 0.000 0.511 53 G N -0.142 108.711 108.800 0.088 0.000 2.273 53 G HA2 -0.246 3.714 3.960 0.000 0.000 0.162 53 G HA3 -0.246 3.714 3.960 0.000 0.000 0.162 53 G C -0.390 174.571 174.900 0.102 0.000 1.006 53 G CA -0.425 44.737 45.100 0.104 0.000 0.704 53 G HN 0.339 nan 8.290 nan 0.000 0.487 54 Y N 2.177 122.468 120.300 -0.015 0.000 2.480 54 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 54 Y C 0.281 176.155 175.900 -0.042 0.000 1.220 54 Y CA 0.435 58.518 58.100 -0.028 0.000 1.430 54 Y CB 0.612 39.060 38.460 -0.019 0.000 1.311 54 Y HN 0.090 nan 8.280 nan 0.000 0.575 55 K N 3.693 123.627 120.400 -0.777 0.000 2.498 55 K HA 0.616 4.936 4.320 0.000 0.000 0.254 55 K C -1.418 174.605 176.600 -0.962 0.000 0.933 55 K CA -0.939 54.955 56.287 -0.654 0.000 0.806 55 K CB 1.967 34.273 32.500 -0.323 0.000 1.301 55 K HN 0.702 nan 8.250 nan 0.000 0.432 56 A N 3.358 125.811 122.820 -0.612 0.000 2.990 56 A HA 0.176 4.496 4.320 0.000 0.000 0.282 56 A C -0.291 177.149 177.584 -0.240 0.000 1.688 56 A CA 0.401 52.218 52.037 -0.367 0.000 1.391 56 A CB -0.363 18.568 19.000 -0.115 0.000 1.112 56 A HN 0.589 nan 8.150 nan 0.000 0.588 57 K N 0.657 120.894 120.400 -0.271 0.000 2.466 57 K HA 0.377 4.697 4.320 0.000 0.000 0.260 57 K C -0.677 175.793 176.600 -0.217 0.000 1.011 57 K CA -0.706 55.454 56.287 -0.211 0.000 0.871 57 K CB 1.523 33.892 32.500 -0.218 0.000 1.404 57 K HN 0.659 nan 8.250 nan 0.000 0.450 58 Q N -0.019 119.630 119.800 -0.252 0.000 2.313 58 Q HA 0.269 4.609 4.340 0.000 0.000 0.266 58 Q C 0.500 176.225 176.000 -0.459 0.000 0.989 58 Q CA 1.055 56.645 55.803 -0.354 0.000 0.890 58 Q CB 0.962 29.402 28.738 -0.496 0.000 1.200 58 Q HN 0.926 nan 8.270 nan 0.000 0.396 59 G N 1.325 109.933 108.800 -0.320 0.000 2.176 59 G HA2 -0.215 3.745 3.960 0.000 0.000 0.232 59 G HA3 -0.215 3.745 3.960 0.000 0.000 0.232 59 G C -0.162 174.638 174.900 -0.166 0.000 0.986 59 G CA -0.235 44.733 45.100 -0.219 0.000 0.643 59 G HN 0.473 nan 8.290 nan 0.000 0.522 60 V N 1.474 121.289 119.914 -0.164 0.000 2.357 60 V HA 0.727 4.847 4.120 0.000 0.000 0.284 60 V C 0.052 176.101 176.094 -0.075 0.000 1.018 60 V CA -0.631 61.593 62.300 -0.127 0.000 0.841 60 V CB 1.331 33.047 31.823 -0.178 0.000 0.991 60 V HN 0.276 nan 8.190 nan 0.000 0.437 61 I N 5.060 125.565 120.570 -0.108 0.000 2.603 61 I HA 0.632 4.802 4.170 0.000 0.000 0.300 61 I C -0.234 175.800 176.117 -0.137 0.000 1.017 61 I CA -0.443 60.762 61.300 -0.158 0.000 1.098 61 I CB 2.271 40.053 38.000 -0.363 0.000 1.279 61 I HN 0.302 nan 8.210 nan 0.000 0.437 62 V N 3.723 123.572 119.914 -0.107 0.000 2.769 62 V HA 0.956 5.076 4.120 0.000 0.000 0.312 62 V C -0.474 175.552 176.094 -0.113 0.000 1.061 62 V CA -0.741 61.497 62.300 -0.104 0.000 0.931 62 V CB 1.702 33.480 31.823 -0.076 0.000 1.010 62 V HN 0.858 nan 8.190 nan 0.000 0.433 63 A N 3.364 126.122 122.820 -0.105 0.000 2.488 63 A HA 0.742 5.062 4.320 0.000 0.000 0.295 63 A C -0.780 176.757 177.584 -0.078 0.000 1.045 63 A CA -0.720 51.306 52.037 -0.019 0.000 0.703 63 A CB 1.521 20.622 19.000 0.168 0.000 1.271 63 A HN 0.787 nan 8.150 nan 0.000 0.400 64 R N 2.031 122.467 120.500 -0.107 0.000 2.254 64 R HA 0.595 4.935 4.340 0.000 0.000 0.318 64 R C -1.340 174.929 176.300 -0.052 0.000 1.031 64 R CA -0.133 55.864 56.100 -0.173 0.000 0.905 64 R CB 0.785 30.860 30.300 -0.375 0.000 1.050 64 R HN 0.504 nan 8.270 nan 0.000 0.456 65 V N 3.629 123.543 119.914 -0.001 0.000 2.495 65 V HA 0.309 4.429 4.120 0.000 0.000 0.298 65 V C -0.293 175.837 176.094 0.060 0.000 1.031 65 V CA -0.828 61.495 62.300 0.038 0.000 0.871 65 V CB 1.796 33.625 31.823 0.010 0.000 0.988 65 V HN 0.918 nan 8.190 nan 0.000 0.432 66 S N 3.914 119.611 115.700 -0.006 0.000 2.433 66 S HA 0.829 5.299 4.470 0.000 0.000 0.310 66 S C -0.798 173.695 174.600 -0.178 0.000 1.097 66 S CA -0.592 57.466 58.200 -0.237 0.000 1.103 66 S CB 1.504 64.476 63.200 -0.379 0.000 0.992 66 S HN 0.455 nan 8.310 nan 0.000 0.469 67 V N 3.917 123.719 119.914 -0.186 0.000 2.769 67 V HA 0.608 4.728 4.120 0.000 0.000 0.312 67 V C 0.288 176.290 176.094 -0.152 0.000 1.061 67 V CA -1.181 61.046 62.300 -0.121 0.000 0.931 67 V CB 1.909 33.692 31.823 -0.068 0.000 1.010 67 V HN 1.066 nan 8.190 nan 0.000 0.433 68 R N 2.930 123.362 120.500 -0.112 0.000 2.694 68 R HA 0.263 4.603 4.340 0.000 0.000 0.268 68 R C -0.487 175.769 176.300 -0.072 0.000 1.061 68 R CA -0.110 55.929 56.100 -0.101 0.000 1.133 68 R CB 0.140 30.399 30.300 -0.068 0.000 1.020 68 R HN 0.662 nan 8.270 nan 0.000 0.475 69 K N 0.543 120.904 120.400 -0.066 0.000 2.098 69 K HA 0.488 4.808 4.320 0.000 0.000 0.257 69 K C 0.096 176.686 176.600 -0.018 0.000 0.999 69 K CA 0.564 56.831 56.287 -0.033 0.000 0.924 69 K CB 0.899 33.383 32.500 -0.027 0.000 1.028 69 K HN 0.938 nan 8.250 nan 0.000 0.466 70 G N 0.351 109.149 108.800 -0.004 0.000 2.610 70 G HA2 -0.223 3.737 3.960 0.000 0.000 0.304 70 G HA3 -0.223 3.737 3.960 0.000 0.000 0.304 70 G C -0.117 174.783 174.900 0.001 0.000 1.309 70 G CA -0.337 44.763 45.100 0.000 0.000 0.906 70 G HN 0.718 nan 8.290 nan 0.000 0.521 71 S N -0.067 115.635 115.700 0.002 0.000 2.562 71 S HA 0.723 5.193 4.470 0.000 0.000 0.256 71 S C 1.122 175.722 174.600 0.001 0.000 1.248 71 S CA 0.909 59.111 58.200 0.003 0.000 0.988 71 S CB 0.407 63.611 63.200 0.006 0.000 1.035 71 S HN 2.479 nan 8.310 nan 0.000 0.548 72 A N 0.038 122.859 122.820 0.003 0.000 2.425 72 A HA 0.531 4.851 4.320 0.000 0.000 0.249 72 A C 0.151 177.736 177.584 0.002 0.000 1.084 72 A CA -0.507 51.531 52.037 0.002 0.000 0.781 72 A CB -0.239 18.764 19.000 0.005 0.000 1.019 72 A HN 0.660 nan 8.150 nan 0.000 0.490 73 R N 1.494 121.994 120.500 -0.001 0.000 3.171 73 R HA 0.216 4.556 4.340 0.000 0.000 0.241 73 R C -0.161 176.140 176.300 0.001 0.000 1.421 73 R CA 0.247 56.346 56.100 -0.002 0.000 1.444 73 R CB 0.026 30.322 30.300 -0.006 0.000 1.247 73 R HN 0.619 nan 8.270 nan 0.000 0.636 74 K N 1.565 121.969 120.400 0.005 0.000 2.130 74 K HA 0.369 4.689 4.320 0.000 0.000 0.268 74 K C -0.251 176.355 176.600 0.010 0.000 0.983 74 K CA -0.723 55.570 56.287 0.010 0.000 0.893 74 K CB 1.145 33.655 32.500 0.016 0.000 1.066 74 K HN 0.315 nan 8.250 nan 0.000 0.450 75 R N 2.537 123.043 120.500 0.010 0.000 2.404 75 R HA 0.222 4.562 4.340 0.000 0.000 0.291 75 R C 0.220 176.528 176.300 0.013 0.000 1.025 75 R CA -0.659 55.443 56.100 0.004 0.000 0.991 75 R CB 1.168 31.468 30.300 -0.001 0.000 1.053 75 R HN 0.485 nan 8.270 nan 0.000 0.479 76 R N 2.928 123.423 120.500 -0.007 0.000 2.594 76 R HA -0.011 4.329 4.340 0.000 0.000 0.272 76 R C 0.268 176.532 176.300 -0.060 0.000 1.074 76 R CA -0.434 55.656 56.100 -0.016 0.000 1.105 76 R CB 0.513 30.760 30.300 -0.088 0.000 1.008 76 R HN 0.696 nan 8.270 nan 0.000 0.472 77 H N 2.669 121.738 119.070 -0.001 0.000 3.094 77 H HA -0.037 4.519 4.556 0.000 0.000 0.320 77 H C -0.606 174.722 175.328 -0.001 0.000 1.000 77 H CA 0.505 56.552 56.048 -0.001 0.000 1.413 77 H CB 0.538 30.299 29.762 -0.001 0.000 1.405 77 H HN 0.588 nan 8.280 nan 0.000 0.586 78 K N 2.038 122.434 120.400 -0.006 0.000 2.372 78 K HA 0.409 4.729 4.320 0.000 0.000 0.200 78 K C 0.062 176.670 176.600 0.014 0.000 1.022 78 K CA 0.273 56.537 56.287 -0.038 0.000 1.125 78 K CB 0.793 33.279 32.500 -0.023 0.000 0.855 78 K HN 0.723 nan 8.250 nan 0.000 0.524 79 A N -0.021 122.851 122.820 0.085 0.000 2.535 79 A HA 0.658 4.978 4.320 0.000 0.000 0.296 79 A C -0.606 177.070 177.584 0.153 0.000 1.248 79 A CA -0.620 51.471 52.037 0.089 0.000 0.686 79 A CB 0.277 19.311 19.000 0.057 0.000 1.315 79 A HN 0.120 nan 8.150 nan 0.000 0.460 80 G N -0.083 108.768 108.800 0.086 0.000 2.299 80 G HA2 0.476 4.436 3.960 0.000 0.000 0.256 80 G HA3 0.476 4.436 3.960 0.000 0.000 0.256 80 G C -0.295 174.614 174.900 0.015 0.000 1.259 80 G CA 0.240 45.376 45.100 0.059 0.000 0.943 80 G HN 0.568 nan 8.290 nan 0.000 0.479 81 R N 0.386 120.854 120.500 -0.053 0.000 2.604 81 R HA 0.339 4.679 4.340 0.000 0.000 0.281 81 R C 0.339 176.548 176.300 -0.152 0.000 1.020 81 R CA -0.948 55.058 56.100 -0.157 0.000 0.899 81 R CB 1.337 31.396 30.300 -0.401 0.000 1.205 81 R HN 0.818 nan 8.270 nan 0.000 0.450 82 R N 1.005 121.441 120.500 -0.106 0.000 2.641 82 R HA 0.191 4.531 4.340 0.000 0.000 0.269 82 R C 0.756 176.996 176.300 -0.100 0.000 1.074 82 R CA 0.286 56.339 56.100 -0.079 0.000 1.133 82 R CB 0.533 30.803 30.300 -0.050 0.000 1.029 82 R HN 0.770 nan 8.270 nan 0.000 0.488 83 S N 0.994 116.652 115.700 -0.069 0.000 2.400 83 S HA -0.249 4.221 4.470 0.000 0.000 0.234 83 S C 1.601 176.166 174.600 -0.059 0.000 1.049 83 S CA 1.258 59.422 58.200 -0.060 0.000 1.039 83 S CB -0.288 62.892 63.200 -0.032 0.000 0.856 83 S HN 0.686 nan 8.310 nan 0.000 0.465 84 K N 0.824 121.194 120.400 -0.050 0.000 2.209 84 K HA 0.050 4.370 4.320 0.000 0.000 0.204 84 K C 1.220 177.791 176.600 -0.048 0.000 1.048 84 K CA 0.700 56.964 56.287 -0.039 0.000 0.940 84 K CB -0.071 32.411 32.500 -0.030 0.000 0.729 84 K HN 0.349 nan 8.250 nan 0.000 0.451 85 R N 0.136 120.590 120.500 -0.078 0.000 2.507 85 R HA 0.135 4.475 4.340 0.000 0.000 0.298 85 R C 0.935 177.145 176.300 -0.150 0.000 0.999 85 R CA 0.056 56.104 56.100 -0.088 0.000 1.082 85 R CB 0.408 30.659 30.300 -0.082 0.000 1.246 85 R HN 0.261 nan 8.270 nan 0.000 0.553 86 Q N 0.141 119.840 119.800 -0.168 0.000 2.360 86 Q HA 0.149 4.489 4.340 0.000 0.000 0.202 86 Q C 0.600 176.609 176.000 0.015 0.000 0.915 86 Q CA -0.042 55.631 55.803 -0.217 0.000 0.943 86 Q CB 0.961 29.578 28.738 -0.203 0.000 1.064 86 Q HN 0.204 nan 8.270 nan 0.000 0.511 87 G N -0.406 108.399 108.800 0.009 0.000 2.503 87 G HA2 0.317 4.277 3.960 0.000 0.000 0.257 87 G HA3 0.317 4.277 3.960 0.000 0.000 0.257 87 G C 0.492 175.423 174.900 0.053 0.000 1.214 87 G CA -0.347 44.773 45.100 0.034 0.000 0.839 87 G HN 0.059 nan 8.290 nan 0.000 0.559 88 V N 0.509 120.450 119.914 0.045 0.000 3.279 88 V HA 0.014 4.134 4.120 0.000 0.000 0.213 88 V C 2.655 178.763 176.094 0.024 0.000 1.335 88 V CA 1.359 63.682 62.300 0.039 0.000 1.317 88 V CB -0.410 31.435 31.823 0.038 0.000 1.209 88 V HN 0.662 nan 8.190 nan 0.000 0.525 89 T N 0.832 115.399 114.554 0.021 0.000 2.708 89 T HA -0.164 4.186 4.350 0.000 0.000 0.266 89 T C 1.824 176.531 174.700 0.013 0.000 1.037 89 T CA 1.689 63.798 62.100 0.015 0.000 1.146 89 T CB -0.209 68.667 68.868 0.014 0.000 0.865 89 T HN 0.291 nan 8.240 nan 0.000 0.435 90 R N 0.160 120.667 120.500 0.013 0.000 2.310 90 R HA 0.288 4.628 4.340 0.000 0.000 0.202 90 R C 0.178 176.484 176.300 0.010 0.000 0.933 90 R CA -0.006 56.100 56.100 0.011 0.000 1.054 90 R CB -0.124 30.182 30.300 0.010 0.000 0.985 90 R HN 0.398 nan 8.270 nan 0.000 0.489 91 I N 2.102 122.679 120.570 0.011 0.000 2.471 91 I HA 0.005 4.175 4.170 0.000 0.000 0.286 91 I C 0.666 176.788 176.117 0.008 0.000 1.079 91 I CA 0.167 61.473 61.300 0.010 0.000 1.398 91 I CB 1.095 39.102 38.000 0.012 0.000 1.403 91 I HN 0.081 nan 8.210 nan 0.000 0.530 92 T N 4.168 118.727 114.554 0.007 0.000 2.932 92 T HA 0.553 4.903 4.350 0.000 0.000 0.289 92 T C 0.000 174.703 174.700 0.005 0.000 1.039 92 T CA -1.190 60.914 62.100 0.006 0.000 1.024 92 T CB 1.700 70.572 68.868 0.007 0.000 1.090 92 T HN 0.370 nan 8.240 nan 0.000 0.496 93 R N 0.795 121.297 120.500 0.003 0.000 2.560 93 R HA 0.373 4.713 4.340 0.000 0.000 0.270 93 R C 1.265 177.566 176.300 0.002 0.000 1.074 93 R CA -0.641 55.461 56.100 0.003 0.000 1.140 93 R CB 0.852 31.152 30.300 0.000 0.000 1.073 93 R HN 0.744 nan 8.270 nan 0.000 0.527 94 R N 0.773 121.275 120.500 0.003 0.000 2.193 94 R HA 0.027 4.367 4.340 0.000 0.000 0.213 94 R C 0.237 176.537 176.300 -0.000 0.000 1.055 94 R CA 0.847 56.949 56.100 0.003 0.000 0.995 94 R CB 0.184 30.487 30.300 0.004 0.000 0.893 94 R HN 0.294 nan 8.270 nan 0.000 0.459 95 K N 2.173 122.572 120.400 -0.003 0.000 2.156 95 K HA 0.046 4.366 4.320 0.000 0.000 0.271 95 K C -0.539 176.051 176.600 -0.017 0.000 0.995 95 K CA -0.573 55.708 56.287 -0.011 0.000 0.890 95 K CB 1.107 33.601 32.500 -0.011 0.000 1.073 95 K HN 0.048 nan 8.250 nan 0.000 0.454 96 D N 2.470 122.855 120.400 -0.025 0.000 2.344 96 D HA 0.001 4.641 4.640 0.000 0.000 0.244 96 D C 1.184 177.448 176.300 -0.059 0.000 1.134 96 D CA -0.291 53.693 54.000 -0.027 0.000 0.930 96 D CB 0.849 41.639 40.800 -0.016 0.000 1.175 96 D HN 0.404 nan 8.370 nan 0.000 0.437 97 I N -0.067 120.473 120.570 -0.049 0.000 2.315 97 I HA -0.340 3.830 4.170 0.000 0.000 0.251 97 I C 2.633 178.601 176.117 -0.248 0.000 1.125 97 I CA 1.426 62.678 61.300 -0.079 0.000 1.392 97 I CB -0.320 37.684 38.000 0.006 0.000 1.065 97 I HN 0.532 nan 8.210 nan 0.000 0.424 98 Q N 0.935 120.513 119.800 -0.369 0.000 2.119 98 Q HA -0.249 4.091 4.340 0.000 0.000 0.201 98 Q C 2.305 178.083 176.000 -0.370 0.000 0.972 98 Q CA 1.537 56.923 55.803 -0.696 0.000 0.847 98 Q CB 0.005 28.500 28.738 -0.404 0.000 0.903 98 Q HN 0.295 nan 8.270 nan 0.000 0.433 99 R N -0.817 119.559 120.500 -0.207 0.000 2.092 99 R HA -0.061 4.279 4.340 0.000 0.000 0.231 99 R C 2.059 178.285 176.300 -0.124 0.000 1.119 99 R CA 1.177 57.194 56.100 -0.139 0.000 0.970 99 R CB -0.013 30.236 30.300 -0.086 0.000 0.864 99 R HN 0.168 nan 8.270 nan 0.000 0.440 100 V N 0.462 120.308 119.914 -0.114 0.000 2.358 100 V HA -0.186 3.934 4.120 0.000 0.000 0.246 100 V C 2.314 178.357 176.094 -0.085 0.000 1.047 100 V CA 1.852 64.108 62.300 -0.074 0.000 1.035 100 V CB -0.716 31.072 31.823 -0.059 0.000 0.658 100 V HN 0.486 nan 8.190 nan 0.000 0.452 101 A N -0.239 122.496 122.820 -0.141 0.000 1.902 101 A HA -0.243 4.077 4.320 0.000 0.000 0.217 101 A C 2.191 179.715 177.584 -0.100 0.000 1.181 101 A CA 1.894 53.858 52.037 -0.121 0.000 0.623 101 A CB -0.443 18.448 19.000 -0.182 0.000 0.818 101 A HN 0.629 nan 8.150 nan 0.000 0.443 102 E N -0.415 119.702 120.200 -0.139 0.000 2.106 102 E HA -0.176 4.174 4.350 0.000 0.000 0.192 102 E C 1.990 178.504 176.600 -0.142 0.000 0.984 102 E CA 1.192 57.512 56.400 -0.134 0.000 0.806 102 E CB -0.156 29.449 29.700 -0.158 0.000 0.750 102 E HN 0.724 nan 8.360 nan 0.000 0.458 103 E N 0.633 120.752 120.200 -0.135 0.000 2.072 103 E HA -0.124 4.226 4.350 0.000 0.000 0.191 103 E C 2.149 178.782 176.600 0.055 0.000 0.985 103 E CA 0.549 56.883 56.400 -0.109 0.000 0.801 103 E CB -0.003 29.711 29.700 0.023 0.000 0.750 103 E HN 0.128 nan 8.360 nan 0.000 0.452 104 R N 0.409 120.931 120.500 0.035 0.000 2.120 104 R HA -0.080 4.260 4.340 0.000 0.000 0.234 104 R C 2.274 178.606 176.300 0.053 0.000 1.123 104 R CA 1.022 57.150 56.100 0.046 0.000 0.975 104 R CB -0.165 30.142 30.300 0.011 0.000 0.866 104 R HN 0.087 nan 8.270 nan 0.000 0.446 105 A N -0.026 122.828 122.820 0.058 0.000 1.872 105 A HA -0.123 4.197 4.320 0.000 0.000 0.214 105 A C 2.133 179.861 177.584 0.240 0.000 1.187 105 A CA 1.526 53.651 52.037 0.147 0.000 0.614 105 A CB -0.562 18.503 19.000 0.108 0.000 0.826 105 A HN 0.252 nan 8.150 nan 0.000 0.442 106 S N -0.991 114.787 115.700 0.129 0.000 2.419 106 S HA -0.125 4.345 4.470 0.000 0.000 0.233 106 S C 2.154 176.916 174.600 0.271 0.000 1.016 106 S CA 0.971 59.264 58.200 0.155 0.000 0.974 106 S CB -0.346 62.797 63.200 -0.094 0.000 0.786 106 S HN 0.510 nan 8.310 nan 0.000 0.492 107 R N 0.214 120.863 120.500 0.250 0.000 2.093 107 R HA 0.035 4.375 4.340 0.000 0.000 0.224 107 R C 2.253 178.577 176.300 0.040 0.000 1.101 107 R CA 1.506 57.714 56.100 0.180 0.000 0.979 107 R CB -1.413 28.967 30.300 0.134 0.000 0.877 107 R HN 0.375 nan 8.270 nan 0.000 0.441 108 T N 0.472 114.993 114.554 -0.054 0.000 2.881 108 T HA -0.061 4.289 4.350 0.000 0.000 0.270 108 T C 0.430 174.843 174.700 -0.480 0.000 1.068 108 T CA 1.057 62.961 62.100 -0.327 0.000 1.131 108 T CB -0.100 68.452 68.868 -0.526 0.000 0.871 108 T HN 0.075 nan 8.240 nan 0.000 0.479 109 F N 1.484 121.454 119.950 0.032 0.000 2.449 109 F HA 0.309 4.836 4.527 0.000 0.000 0.329 109 F C -1.654 174.171 175.800 0.043 0.000 1.245 109 F CA -2.441 55.575 58.000 0.027 0.000 1.193 109 F CB 1.352 40.360 39.000 0.013 0.000 1.425 109 F HN -0.067 nan 8.300 nan 0.000 0.544 110 P HA -0.216 nan 4.420 nan 0.000 0.220 110 P C 0.866 178.238 177.300 0.120 0.000 1.144 110 P CA 1.511 64.688 63.100 0.130 0.000 0.800 110 P CB 0.230 31.971 31.700 0.068 0.000 0.772 111 N N -0.074 118.698 118.700 0.120 0.000 2.395 111 N HA -0.015 4.725 4.740 0.000 0.000 0.175 111 N C 0.946 176.496 175.510 0.067 0.000 1.029 111 N CA 0.308 53.407 53.050 0.082 0.000 0.897 111 N CB -0.846 37.683 38.487 0.071 0.000 0.991 111 N HN 0.203 nan 8.380 nan 0.000 0.441 112 L N 0.646 121.919 121.223 0.085 0.000 2.439 112 L HA 0.409 4.749 4.340 0.000 0.000 0.259 112 L C 0.425 177.303 176.870 0.013 0.000 1.129 112 L CA -0.695 54.156 54.840 0.017 0.000 0.803 112 L CB 0.623 42.654 42.059 -0.048 0.000 1.161 112 L HN -0.094 nan 8.230 nan 0.000 0.462 113 R N 0.208 120.680 120.500 -0.045 0.000 2.599 113 R HA 0.494 4.834 4.340 0.000 0.000 0.295 113 R C -1.188 175.062 176.300 -0.084 0.000 0.963 113 R CA -0.911 55.157 56.100 -0.054 0.000 0.883 113 R CB 2.316 32.573 30.300 -0.072 0.000 1.171 113 R HN 0.279 nan 8.270 nan 0.000 0.450 114 V N 4.581 124.446 119.914 -0.082 0.000 2.521 114 V HA -0.045 4.075 4.120 0.000 0.000 0.286 114 V C 1.183 177.255 176.094 -0.037 0.000 1.034 114 V CA 0.265 62.518 62.300 -0.079 0.000 1.045 114 V CB 0.999 32.755 31.823 -0.111 0.000 0.974 114 V HN 0.690 nan 8.190 nan 0.000 0.480 115 L N 4.100 125.311 121.223 -0.021 0.000 2.269 115 L HA 0.359 4.699 4.340 0.000 0.000 0.200 115 L C 0.706 177.629 176.870 0.088 0.000 1.069 115 L CA 1.464 56.333 54.840 0.049 0.000 0.804 115 L CB 0.418 42.492 42.059 0.025 0.000 0.987 115 L HN 0.791 nan 8.230 nan 0.000 0.468 116 N N -1.303 117.426 118.700 0.049 0.000 3.356 116 N HA 0.222 4.962 4.740 0.000 0.000 0.246 116 N C -1.501 174.024 175.510 0.024 0.000 1.480 116 N CA 0.359 53.441 53.050 0.054 0.000 0.877 116 N CB 1.717 40.263 38.487 0.098 0.000 1.431 116 N HN 0.168 nan 8.380 nan 0.000 0.500 117 S N -0.620 115.105 115.700 0.041 0.000 2.588 117 S HA 0.815 5.285 4.470 0.000 0.000 0.269 117 S C -1.836 172.821 174.600 0.096 0.000 1.157 117 S CA -0.730 57.452 58.200 -0.031 0.000 0.824 117 S CB 1.830 64.974 63.200 -0.093 0.000 1.126 117 S HN 0.605 nan 8.310 nan 0.000 0.464 118 Y N -1.531 118.789 120.300 0.034 0.000 2.609 118 Y HA 0.821 5.371 4.550 0.000 0.000 0.336 118 Y C -0.297 175.617 175.900 0.024 0.000 1.129 118 Y CA -1.018 57.096 58.100 0.023 0.000 1.040 118 Y CB 0.988 39.398 38.460 -0.085 0.000 1.310 118 Y HN 0.804 nan 8.280 nan 0.000 0.460 119 S N 0.520 116.289 115.700 0.116 0.000 2.565 119 S HA 0.450 4.920 4.470 0.000 0.000 0.276 119 S C 0.110 174.663 174.600 -0.079 0.000 1.326 119 S CA 0.010 58.101 58.200 -0.181 0.000 1.045 119 S CB 0.571 63.707 63.200 -0.106 0.000 0.918 119 S HN 1.299 nan 8.310 nan 0.000 0.505 120 V N 1.728 121.596 119.914 -0.077 0.000 2.988 120 V HA 0.726 4.846 4.120 0.000 0.000 0.356 120 V C 0.756 177.150 176.094 0.499 0.000 1.380 120 V CA 0.176 62.521 62.300 0.076 0.000 1.184 120 V CB -0.889 30.958 31.823 0.039 0.000 1.204 120 V HN 1.358 nan 8.190 nan 0.000 0.530 121 G N 0.841 109.886 108.800 0.409 0.000 2.549 121 G HA2 0.169 4.129 3.960 0.000 0.000 0.404 121 G HA3 0.169 4.129 3.960 0.000 0.000 0.404 121 G C -0.850 174.338 174.900 0.480 0.000 1.292 121 G CA -0.026 45.357 45.100 0.472 0.000 0.935 121 G HN 1.456 nan 8.290 nan 0.000 0.512 122 Q N -1.031 119.052 119.800 0.472 0.000 2.633 122 Q HA 0.669 5.009 4.340 0.000 0.000 0.289 122 Q C -0.787 175.445 176.000 0.386 0.000 0.940 122 Q CA -0.263 55.785 55.803 0.408 0.000 0.785 122 Q CB 1.837 30.684 28.738 0.182 0.000 1.467 122 Q HN 0.817 nan 8.270 nan 0.000 0.401 123 D N 0.256 120.833 120.400 0.295 0.000 2.568 123 D HA 0.364 5.004 4.640 0.000 0.000 0.219 123 D C 0.917 177.284 176.300 0.112 0.000 1.239 123 D CA 0.143 54.282 54.000 0.232 0.000 1.096 123 D CB -0.435 40.542 40.800 0.294 0.000 1.198 123 D HN 0.638 nan 8.370 nan 0.000 0.620 124 G N -1.360 107.489 108.800 0.082 0.000 2.494 124 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 124 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 124 G C 1.274 176.183 174.900 0.015 0.000 1.140 124 G CA 0.511 45.640 45.100 0.049 0.000 0.801 124 G HN 0.540 nan 8.290 nan 0.000 0.536 125 R N -0.360 120.134 120.500 -0.011 0.000 2.476 125 R HA 0.284 4.624 4.340 0.000 0.000 0.276 125 R C 0.380 176.612 176.300 -0.114 0.000 0.941 125 R CA -0.167 55.906 56.100 -0.046 0.000 1.088 125 R CB 0.030 30.312 30.300 -0.031 0.000 1.216 125 R HN 0.466 nan 8.270 nan 0.000 0.533 126 Q N 0.609 120.290 119.800 -0.200 0.000 2.511 126 Q HA 0.488 4.828 4.340 0.000 0.000 0.289 126 Q C -1.676 174.075 176.000 -0.415 0.000 1.021 126 Q CA -1.193 54.394 55.803 -0.360 0.000 0.785 126 Q CB 2.027 30.423 28.738 -0.570 0.000 1.472 126 Q HN -0.081 nan 8.270 nan 0.000 0.411 127 K N 0.780 120.960 120.400 -0.367 0.000 2.316 127 K HA 0.501 4.821 4.320 0.000 0.000 0.251 127 K C -1.353 175.121 176.600 -0.210 0.000 0.934 127 K CA -0.627 55.558 56.287 -0.170 0.000 0.802 127 K CB 1.828 34.350 32.500 0.036 0.000 1.171 127 K HN 0.458 nan 8.250 nan 0.000 0.426 128 W N 1.790 123.092 121.300 0.003 0.000 2.573 128 W HA 0.300 4.960 4.660 -0.000 0.000 0.326 128 W C -0.171 176.179 176.519 -0.281 0.000 1.049 128 W CA -0.441 56.858 57.345 -0.078 0.000 1.220 128 W CB 1.633 31.033 29.460 -0.099 0.000 1.373 128 W HN 0.625 nan 8.180 nan 0.000 0.507 129 H N 0.327 119.416 119.070 0.031 0.000 2.806 129 H HA 0.250 4.806 4.556 0.000 0.000 0.367 129 H C -0.835 174.320 175.328 -0.288 0.000 1.136 129 H CA -0.631 55.336 56.048 -0.135 0.000 1.178 129 H CB 2.289 31.980 29.762 -0.119 0.000 1.718 129 H HN 0.222 nan 8.280 nan 0.000 0.540 130 E N 1.915 121.830 120.200 -0.474 0.000 2.133 130 E HA 0.390 4.740 4.350 0.000 0.000 0.274 130 E C -0.833 175.420 176.600 -0.579 0.000 0.930 130 E CA -0.773 55.273 56.400 -0.589 0.000 0.770 130 E CB 2.127 31.361 29.700 -0.777 0.000 1.104 130 E HN 0.175 nan 8.360 nan 0.000 0.403 131 V N 5.021 124.759 119.914 -0.293 0.000 2.394 131 V HA 0.317 4.437 4.120 0.000 0.000 0.282 131 V C 0.093 176.100 176.094 -0.145 0.000 1.031 131 V CA -0.652 61.534 62.300 -0.189 0.000 0.881 131 V CB 1.038 32.795 31.823 -0.111 0.000 0.982 131 V HN 0.605 nan 8.190 nan 0.000 0.451 132 I N 6.244 126.763 120.570 -0.084 0.000 2.312 132 I HA 0.357 4.527 4.170 0.000 0.000 0.291 132 I C -0.524 175.554 176.117 -0.065 0.000 1.031 132 I CA 0.013 61.297 61.300 -0.027 0.000 1.293 132 I CB 0.833 38.879 38.000 0.077 0.000 1.403 132 I HN 0.395 nan 8.210 nan 0.000 0.484 133 L N 7.393 128.540 121.223 -0.126 0.000 2.333 133 L HA 0.596 4.936 4.340 0.000 0.000 0.269 133 L C -0.458 176.316 176.870 -0.160 0.000 1.010 133 L CA -0.541 54.200 54.840 -0.165 0.000 0.818 133 L CB 1.744 43.639 42.059 -0.274 0.000 1.306 133 L HN 0.336 nan 8.230 nan 0.000 0.430 134 I N 0.755 121.234 120.570 -0.151 0.000 2.608 134 I HA 0.272 4.442 4.170 0.000 0.000 0.295 134 I C -0.709 175.331 176.117 -0.128 0.000 1.049 134 I CA -0.504 60.704 61.300 -0.154 0.000 1.063 134 I CB 1.892 39.772 38.000 -0.200 0.000 1.248 134 I HN 0.548 nan 8.210 nan 0.000 0.424 135 D N 7.987 128.325 120.400 -0.102 0.000 2.365 135 D HA 0.241 4.881 4.640 0.000 0.000 0.237 135 D C -1.582 174.690 176.300 -0.047 0.000 1.190 135 D CA -1.888 52.084 54.000 -0.046 0.000 0.867 135 D CB 1.630 42.437 40.800 0.011 0.000 1.050 135 D HN 0.229 nan 8.370 nan 0.000 0.491 136 P HA -0.036 nan 4.420 nan 0.000 0.233 136 P C 0.410 177.691 177.300 -0.032 0.000 1.167 136 P CA 0.446 63.505 63.100 -0.069 0.000 0.770 136 P CB 0.630 32.289 31.700 -0.068 0.000 0.837 137 N N -1.564 117.133 118.700 -0.006 0.000 2.282 137 N HA -0.027 4.713 4.740 0.000 0.000 0.185 137 N C 0.622 176.133 175.510 0.001 0.000 1.099 137 N CA 0.119 53.165 53.050 -0.006 0.000 0.878 137 N CB -0.288 38.191 38.487 -0.012 0.000 0.993 137 N HN 0.267 nan 8.380 nan 0.000 0.481 138 H N 3.842 122.885 119.070 -0.046 0.000 2.767 138 H HA 0.100 4.656 4.556 0.000 0.000 0.316 138 H C -1.425 173.875 175.328 -0.046 0.000 1.059 138 H CA -1.361 54.661 56.048 -0.043 0.000 1.461 138 H CB 1.525 31.258 29.762 -0.049 0.000 1.475 138 H HN 0.002 nan 8.280 nan 0.000 0.531 139 P HA -0.116 nan 4.420 nan 0.000 0.226 139 P C 0.920 178.309 177.300 0.148 0.000 1.146 139 P CA 1.070 64.234 63.100 0.106 0.000 0.773 139 P CB 0.142 31.858 31.700 0.027 0.000 0.772 140 A N -0.754 122.238 122.820 0.287 0.000 2.014 140 A HA -0.068 4.252 4.320 0.000 0.000 0.218 140 A C 2.082 179.640 177.584 -0.044 0.000 1.163 140 A CA 1.008 53.063 52.037 0.029 0.000 0.652 140 A CB -1.041 17.835 19.000 -0.207 0.000 0.808 140 A HN 0.133 nan 8.150 nan 0.000 0.449 141 I N -0.837 119.715 120.570 -0.029 0.000 3.081 141 I HA -0.065 4.105 4.170 0.000 0.000 0.274 141 I C 2.281 178.364 176.117 -0.057 0.000 1.178 141 I CA 0.808 62.064 61.300 -0.074 0.000 1.460 141 I CB -0.107 37.831 38.000 -0.103 0.000 1.137 141 I HN 0.310 nan 8.210 nan 0.000 0.443 142 Q N 0.197 119.986 119.800 -0.019 0.000 2.364 142 Q HA -0.078 4.262 4.340 0.000 0.000 0.207 142 Q C 0.987 176.980 176.000 -0.011 0.000 0.970 142 Q CA 0.842 56.634 55.803 -0.019 0.000 0.888 142 Q CB -0.051 28.684 28.738 -0.005 0.000 0.951 142 Q HN 0.463 nan 8.270 nan 0.000 0.469 143 N N 0.324 119.019 118.700 -0.007 0.000 2.205 143 N HA -0.013 4.727 4.740 0.000 0.000 0.201 143 N C -0.503 175.002 175.510 -0.009 0.000 1.128 143 N CA 0.200 53.248 53.050 -0.003 0.000 0.867 143 N CB 0.571 39.059 38.487 0.002 0.000 0.996 143 N HN 0.151 nan 8.380 nan 0.000 0.503 144 D N 1.523 121.910 120.400 -0.022 0.000 2.325 144 D HA 0.032 4.672 4.640 0.000 0.000 0.251 144 D C 0.300 176.601 176.300 0.003 0.000 1.196 144 D CA -0.080 53.906 54.000 -0.023 0.000 0.866 144 D CB 1.010 41.779 40.800 -0.052 0.000 1.101 144 D HN 0.014 nan 8.370 nan 0.000 0.476 145 D N 2.527 122.938 120.400 0.019 0.000 2.310 145 D HA -0.119 4.521 4.640 0.000 0.000 0.212 145 D C 0.559 176.909 176.300 0.084 0.000 0.965 145 D CA 0.786 54.813 54.000 0.045 0.000 0.879 145 D CB 0.543 41.362 40.800 0.032 0.000 0.921 145 D HN 0.519 nan 8.370 nan 0.000 0.510 146 D N -0.359 120.088 120.400 0.079 0.000 2.355 146 D HA 0.086 4.726 4.640 0.000 0.000 0.206 146 D C 1.957 178.394 176.300 0.227 0.000 1.010 146 D CA 0.166 54.247 54.000 0.135 0.000 0.875 146 D CB 0.682 41.529 40.800 0.078 0.000 0.966 146 D HN 0.241 nan 8.370 nan 0.000 0.512 147 L N 0.542 121.802 121.223 0.062 0.000 2.781 147 L HA 0.056 4.396 4.340 0.000 0.000 0.245 147 L C 1.936 178.576 176.870 -0.384 0.000 1.118 147 L CA 0.136 54.876 54.840 -0.167 0.000 0.918 147 L CB 0.304 42.255 42.059 -0.180 0.000 1.246 147 L HN -0.111 nan 8.230 nan 0.000 0.526 148 S N 0.342 115.959 115.700 -0.138 0.000 2.537 148 S HA -0.165 4.305 4.470 0.000 0.000 0.240 148 S C 1.709 176.257 174.600 -0.087 0.000 0.981 148 S CA 0.377 58.507 58.200 -0.117 0.000 0.948 148 S CB -0.594 62.594 63.200 -0.020 0.000 0.759 148 S HN 0.658 nan 8.310 nan 0.000 0.531 149 W N 0.912 122.207 121.300 -0.007 0.000 2.402 149 W HA 0.129 4.789 4.660 0.000 0.000 0.286 149 W C 1.604 178.121 176.519 -0.003 0.000 1.221 149 W CA 0.026 57.368 57.345 -0.005 0.000 1.257 149 W CB -0.895 28.561 29.460 -0.007 0.000 1.120 149 W HN 0.350 nan 8.180 nan 0.000 0.551 150 I N 1.176 121.312 120.570 -0.723 0.000 3.176 150 I HA -0.181 3.990 4.170 0.000 0.000 0.275 150 I C 1.578 177.534 176.117 -0.270 0.000 1.298 150 I CA 0.807 61.705 61.300 -0.670 0.000 1.445 150 I CB -0.063 37.251 38.000 -1.143 0.000 1.075 150 I HN -0.077 nan 8.210 nan 0.000 0.482 151 C N 1.083 120.275 119.300 -0.181 0.000 2.514 151 C HA 0.302 4.762 4.460 0.000 0.000 0.271 151 C C 1.641 176.615 174.990 -0.026 0.000 1.399 151 C CA -0.180 58.784 59.018 -0.090 0.000 1.765 151 C CB -1.509 26.188 27.740 -0.072 0.000 1.893 151 C HN 0.529 nan 8.230 nan 0.000 0.531 152 A N 1.507 124.333 122.820 0.011 0.000 2.483 152 A HA 0.131 4.451 4.320 0.000 0.000 0.238 152 A C 0.979 178.585 177.584 0.037 0.000 1.070 152 A CA 0.236 52.297 52.037 0.041 0.000 0.770 152 A CB 0.194 19.242 19.000 0.080 0.000 1.008 152 A HN 0.445 nan 8.150 nan 0.000 0.497 153 D N 0.986 121.406 120.400 0.034 0.000 2.182 153 D HA -0.165 4.476 4.640 0.000 0.000 0.201 153 D C 1.220 177.545 176.300 0.042 0.000 0.986 153 D CA 2.044 56.064 54.000 0.032 0.000 0.847 153 D CB -0.240 40.576 40.800 0.026 0.000 0.942 153 D HN 0.830 nan 8.370 nan 0.000 0.467 154 D N -0.403 120.027 120.400 0.051 0.000 2.363 154 D HA -0.097 4.543 4.640 0.000 0.000 0.226 154 D C 1.252 177.596 176.300 0.075 0.000 1.020 154 D CA 0.447 54.482 54.000 0.058 0.000 0.892 154 D CB -0.200 40.632 40.800 0.054 0.000 0.900 154 D HN 0.061 nan 8.370 nan 0.000 0.531 155 Q N 0.011 119.859 119.800 0.080 0.000 2.247 155 Q HA 0.308 4.648 4.340 0.000 0.000 0.204 155 Q C 0.100 176.140 176.000 0.066 0.000 0.872 155 Q CA -0.054 55.805 55.803 0.094 0.000 0.951 155 Q CB 0.802 29.608 28.738 0.114 0.000 1.099 155 Q HN 0.407 nan 8.270 nan 0.000 0.501 156 A N 1.758 124.615 122.820 0.062 0.000 2.454 156 A HA 0.148 4.468 4.320 0.000 0.000 0.260 156 A C 0.123 177.770 177.584 0.105 0.000 1.106 156 A CA -0.042 52.036 52.037 0.068 0.000 0.780 156 A CB 0.128 19.162 19.000 0.057 0.000 1.044 156 A HN 0.369 nan 8.150 nan 0.000 0.498 157 D N 0.847 121.333 120.400 0.143 0.000 2.870 157 D HA -0.215 4.425 4.640 0.000 0.000 0.228 157 D C 1.365 177.762 176.300 0.162 0.000 1.147 157 D CA 1.275 55.435 54.000 0.267 0.000 0.757 157 D CB -0.807 40.223 40.800 0.383 0.000 1.091 157 D HN 0.968 nan 8.370 nan 0.000 0.429 158 R N -0.356 120.184 120.500 0.067 0.000 2.154 158 R HA -0.157 4.183 4.340 0.000 0.000 0.248 158 R C 1.975 178.256 176.300 -0.031 0.000 1.155 158 R CA 1.646 57.770 56.100 0.039 0.000 0.979 158 R CB -0.644 29.693 30.300 0.062 0.000 0.869 158 R HN 0.292 nan 8.270 nan 0.000 0.452 159 V N 0.906 120.714 119.914 -0.176 0.000 2.453 159 V HA -0.137 3.983 4.120 0.000 0.000 0.247 159 V C 1.672 177.590 176.094 -0.294 0.000 1.048 159 V CA 1.419 63.532 62.300 -0.311 0.000 1.049 159 V CB -0.397 31.113 31.823 -0.521 0.000 0.672 159 V HN 0.356 nan 8.190 nan 0.000 0.457 160 F N 0.245 120.203 119.950 0.013 0.000 2.604 160 F HA 0.078 4.605 4.527 0.000 0.000 0.298 160 F C 2.260 178.065 175.800 0.008 0.000 1.131 160 F CA 0.739 58.743 58.000 0.008 0.000 1.457 160 F CB -0.093 38.911 39.000 0.008 0.000 1.095 160 F HN 0.073 nan 8.300 nan 0.000 0.574 161 R N -0.290 120.289 120.500 0.133 0.000 2.472 161 R HA 0.262 4.602 4.340 0.000 0.000 0.279 161 R C 1.346 177.672 176.300 0.045 0.000 0.953 161 R CA 0.477 56.630 56.100 0.089 0.000 1.088 161 R CB 0.560 30.912 30.300 0.087 0.000 1.197 161 R HN 0.244 nan 8.270 nan 0.000 0.536 162 G N 1.428 110.240 108.800 0.020 0.000 2.155 162 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 162 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 162 G C 0.686 175.587 174.900 0.001 0.000 0.983 162 G CA 0.129 45.230 45.100 0.002 0.000 0.676 162 G HN 0.297 nan 8.290 nan 0.000 0.528 163 L N 0.263 121.492 121.223 0.010 0.000 2.552 163 L HA 0.114 4.454 4.340 0.000 0.000 0.227 163 L C 1.872 178.755 176.870 0.021 0.000 1.146 163 L CA 0.766 55.619 54.840 0.020 0.000 0.858 163 L CB -0.497 41.589 42.059 0.045 0.000 0.969 163 L HN 0.307 nan 8.230 nan 0.000 0.451 164 T N -0.343 114.213 114.554 0.003 0.000 2.766 164 T HA 0.233 4.583 4.350 0.000 0.000 0.295 164 T C 1.395 176.096 174.700 0.002 0.000 1.024 164 T CA 0.368 62.471 62.100 0.006 0.000 1.018 164 T CB 1.724 70.572 68.868 -0.033 0.000 1.002 164 T HN 0.315 nan 8.240 nan 0.000 0.532 165 G N 0.676 109.482 108.800 0.011 0.000 2.418 165 G HA2 -0.081 3.879 3.960 0.000 0.000 0.217 165 G HA3 -0.081 3.879 3.960 0.000 0.000 0.217 165 G C 1.659 176.559 174.900 -0.001 0.000 1.158 165 G CA 0.832 45.935 45.100 0.006 0.000 0.771 165 G HN 0.803 nan 8.290 nan 0.000 0.545 166 A N 0.580 123.396 122.820 -0.007 0.000 2.066 166 A HA 0.294 4.614 4.320 0.000 0.000 0.218 166 A C 2.554 180.125 177.584 -0.022 0.000 1.157 166 A CA 1.719 53.747 52.037 -0.015 0.000 0.670 166 A CB -0.613 18.366 19.000 -0.034 0.000 0.804 166 A HN 0.457 nan 8.150 nan 0.000 0.453 167 G N -0.177 108.608 108.800 -0.024 0.000 2.404 167 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 167 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 167 G C 1.739 176.632 174.900 -0.012 0.000 1.189 167 G CA 0.717 45.804 45.100 -0.022 0.000 0.789 167 G HN 0.529 nan 8.290 nan 0.000 0.533 168 R N -0.057 120.437 120.500 -0.009 0.000 2.120 168 R HA 0.048 4.388 4.340 0.000 0.000 0.234 168 R C 2.788 179.085 176.300 -0.006 0.000 1.123 168 R CA 0.956 57.051 56.100 -0.008 0.000 0.975 168 R CB -0.181 30.112 30.300 -0.012 0.000 0.866 168 R HN 0.261 nan 8.270 nan 0.000 0.446 169 R N -0.086 120.411 120.500 -0.005 0.000 2.073 169 R HA -0.059 4.281 4.340 0.000 0.000 0.229 169 R C 1.923 178.223 176.300 0.000 0.000 1.120 169 R CA 1.381 57.481 56.100 -0.001 0.000 0.967 169 R CB -0.291 30.012 30.300 0.004 0.000 0.862 169 R HN 0.160 nan 8.270 nan 0.000 0.436 170 N N 0.961 119.659 118.700 -0.003 0.000 2.396 170 N HA -0.097 4.643 4.740 0.000 0.000 0.180 170 N C 1.219 176.728 175.510 -0.001 0.000 1.028 170 N CA 0.875 53.923 53.050 -0.003 0.000 0.893 170 N CB 0.196 38.677 38.487 -0.009 0.000 0.967 170 N HN 0.048 nan 8.380 nan 0.000 0.440 171 R N -0.758 119.741 120.500 -0.002 0.000 2.313 171 R HA 0.153 4.493 4.340 0.000 0.000 0.199 171 R C 0.660 176.960 176.300 0.000 0.000 0.958 171 R CA 0.587 56.687 56.100 0.000 0.000 1.047 171 R CB 0.026 30.326 30.300 0.000 0.000 0.955 171 R HN 0.286 nan 8.270 nan 0.000 0.481 172 G N 1.306 110.106 108.800 0.000 0.000 2.176 172 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 172 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 172 G C 0.454 175.353 174.900 -0.001 0.000 1.024 172 G CA -0.059 45.041 45.100 0.001 0.000 0.755 172 G HN 0.320 nan 8.290 nan 0.000 0.507 173 L N 0.241 121.462 121.223 -0.003 0.000 2.592 173 L HA 0.143 4.483 4.340 0.000 0.000 0.227 173 L C 2.556 179.421 176.870 -0.007 0.000 1.127 173 L CA 0.655 55.491 54.840 -0.006 0.000 0.884 173 L CB 0.014 42.068 42.059 -0.008 0.000 1.065 173 L HN 0.270 nan 8.230 nan 0.000 0.457 174 S N 0.298 115.995 115.700 -0.005 0.000 2.353 174 S HA -0.079 4.391 4.470 0.000 0.000 0.222 174 S C 1.303 175.899 174.600 -0.006 0.000 1.035 174 S CA 1.104 59.301 58.200 -0.005 0.000 1.025 174 S CB -0.359 62.840 63.200 -0.001 0.000 0.902 174 S HN 0.535 nan 8.310 nan 0.000 0.440 175 G N 0.667 109.465 108.800 -0.004 0.000 2.403 175 G HA2 0.290 4.250 3.960 0.000 0.000 0.259 175 G HA3 0.290 4.250 3.960 0.000 0.000 0.259 175 G C 0.257 175.153 174.900 -0.006 0.000 1.244 175 G CA -0.467 44.631 45.100 -0.004 0.000 0.849 175 G HN 0.324 nan 8.290 nan 0.000 0.532 176 K N 1.734 122.130 120.400 -0.007 0.000 2.379 176 K HA 0.127 4.447 4.320 0.000 0.000 0.194 176 K C 1.631 178.227 176.600 -0.006 0.000 1.031 176 K CA 0.488 56.771 56.287 -0.008 0.000 1.037 176 K CB 0.847 33.341 32.500 -0.010 0.000 0.824 176 K HN 0.532 nan 8.250 nan 0.000 0.516 177 G N 1.149 109.946 108.800 -0.005 0.000 3.414 177 G HA2 0.080 4.040 3.960 0.000 0.000 0.196 177 G HA3 0.080 4.040 3.960 0.000 0.000 0.196 177 G C -0.874 174.025 174.900 -0.002 0.000 1.486 177 G CA -0.434 44.664 45.100 -0.004 0.000 0.811 177 G HN -0.061 nan 8.290 nan 0.000 0.704 178 K N 0.937 121.336 120.400 -0.002 0.000 2.484 178 K HA 0.322 4.642 4.320 0.000 0.000 0.280 178 K C 1.052 177.652 176.600 -0.000 0.000 1.013 178 K CA 1.188 57.474 56.287 -0.001 0.000 1.029 178 K CB 0.101 32.601 32.500 -0.000 0.000 0.902 178 K HN 1.059 nan 8.250 nan 0.000 0.481 179 G N 2.001 110.800 108.800 -0.000 0.000 2.232 179 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 179 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 179 G C 0.325 175.225 174.900 0.000 0.000 0.996 179 G CA 0.398 45.498 45.100 0.000 0.000 0.626 179 G HN 0.735 nan 8.290 nan 0.000 0.509 180 S N 0.073 115.772 115.700 -0.001 0.000 2.561 180 S HA 0.483 4.953 4.470 0.000 0.000 0.245 180 S C 1.107 175.706 174.600 -0.001 0.000 1.001 180 S CA 0.726 58.925 58.200 -0.001 0.000 1.002 180 S CB 0.711 63.909 63.200 -0.003 0.000 0.805 180 S HN 0.352 nan 8.310 nan 0.000 0.458 181 E N 2.146 122.346 120.200 -0.001 0.000 2.152 181 E HA 0.040 4.390 4.350 0.000 0.000 0.192 181 E C 1.367 177.967 176.600 -0.000 0.000 0.983 181 E CA 0.934 57.333 56.400 -0.001 0.000 0.818 181 E CB -0.063 29.636 29.700 -0.001 0.000 0.758 181 E HN 0.570 nan 8.360 nan 0.000 0.467 182 K N -0.374 120.026 120.400 -0.000 0.000 2.373 182 K HA 0.123 4.443 4.320 0.000 0.000 0.202 182 K C 1.232 177.833 176.600 0.001 0.000 1.025 182 K CA 0.694 56.981 56.287 0.001 0.000 1.115 182 K CB 0.818 33.318 32.500 0.001 0.000 0.858 182 K HN 0.170 nan 8.250 nan 0.000 0.525 183 T N -2.430 112.124 114.554 0.000 0.000 3.056 183 T HA 0.120 4.470 4.350 0.000 0.000 0.243 183 T C 0.898 175.598 174.700 -0.001 0.000 0.995 183 T CA -0.293 61.807 62.100 0.000 0.000 1.091 183 T CB 0.131 68.999 68.868 -0.000 0.000 0.990 183 T HN -0.060 nan 8.240 nan 0.000 0.464 184 R N 2.742 123.241 120.500 -0.002 0.000 2.357 184 R HA 0.351 4.691 4.340 0.000 0.000 0.296 184 R C -1.619 174.680 176.300 -0.002 0.000 1.052 184 R CA -1.827 54.271 56.100 -0.003 0.000 0.988 184 R CB 1.058 31.355 30.300 -0.005 0.000 1.025 184 R HN 0.163 nan 8.270 nan 0.000 0.469 185 P HA 0.003 nan 4.420 nan 0.000 0.231 185 P C -0.654 176.646 177.300 0.000 0.000 1.168 185 P CA 0.535 63.634 63.100 -0.002 0.000 0.779 185 P CB 0.507 32.206 31.700 -0.001 0.000 0.844 186 S N -2.013 113.689 115.700 0.002 0.000 2.565 186 S HA 0.338 4.808 4.470 0.000 0.000 0.269 186 S C 0.554 175.156 174.600 0.004 0.000 1.153 186 S CA -0.823 57.379 58.200 0.004 0.000 0.835 186 S CB 0.708 63.912 63.200 0.007 0.000 1.122 186 S HN -0.146 nan 8.310 nan 0.000 0.462 187 L N 0.954 122.180 121.223 0.005 0.000 2.093 187 L HA 0.081 4.421 4.340 0.000 0.000 0.208 187 L C 2.946 179.820 176.870 0.005 0.000 1.085 187 L CA 1.204 56.047 54.840 0.005 0.000 0.755 187 L CB -0.380 41.682 42.059 0.006 0.000 0.904 187 L HN 0.810 nan 8.230 nan 0.000 0.435 188 R N 0.124 120.628 120.500 0.007 0.000 2.092 188 R HA -0.152 4.188 4.340 0.000 0.000 0.231 188 R C 2.584 178.887 176.300 0.005 0.000 1.119 188 R CA 1.613 57.717 56.100 0.007 0.000 0.970 188 R CB -0.092 30.213 30.300 0.009 0.000 0.864 188 R HN 0.451 nan 8.270 nan 0.000 0.440 189 S N 0.159 115.862 115.700 0.005 0.000 2.423 189 S HA -0.034 4.436 4.470 0.000 0.000 0.231 189 S C 1.152 175.753 174.600 0.003 0.000 1.014 189 S CA 0.821 59.023 58.200 0.004 0.000 0.965 189 S CB -0.098 63.104 63.200 0.003 0.000 0.785 189 S HN 0.317 nan 8.310 nan 0.000 0.495 190 N N 1.552 120.254 118.700 0.003 0.000 2.322 190 N HA 0.213 4.953 4.740 0.000 0.000 0.216 190 N C 1.018 176.529 175.510 0.002 0.000 1.144 190 N CA 0.662 53.713 53.050 0.002 0.000 0.830 190 N CB 0.291 38.779 38.487 0.002 0.000 1.034 190 N HN 0.682 nan 8.380 nan 0.000 0.484 191 G N 0.658 109.460 108.800 0.002 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 0.783 175.685 174.900 0.002 0.000 1.010 191 G CA 0.518 45.619 45.100 0.002 0.000 0.736 191 G HN 0.664 nan 8.290 nan 0.000 0.513 192 G N -0.957 107.845 108.800 0.003 0.000 2.295 192 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 192 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 192 G C 0.680 175.582 174.900 0.003 0.000 1.055 192 G CA 1.288 46.390 45.100 0.003 0.000 0.922 192 G HN 1.011 nan 8.290 nan 0.000 0.503 193 K N -0.321 120.080 120.400 0.002 0.000 2.358 193 K HA 0.293 4.613 4.320 0.000 0.000 0.200 193 K C 1.901 178.502 176.600 0.002 0.000 1.030 193 K CA 0.155 56.443 56.287 0.002 0.000 1.097 193 K CB 0.698 33.199 32.500 0.001 0.000 0.862 193 K HN 0.438 nan 8.250 nan 0.000 0.534 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925