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 1yj9_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 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 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.020 19.000 0.032 0.000 0.831 2 R N 1.208 121.743 120.500 0.059 0.000 2.494 2 R HA 0.219 4.559 4.340 0.000 0.000 0.291 2 R C 0.936 177.307 176.300 0.119 0.000 0.953 2 R CA 0.922 57.065 56.100 0.072 0.000 1.098 2 R CB 0.122 30.459 30.300 0.061 0.000 0.911 2 R HN 0.918 nan 8.270 nan 0.000 0.407 3 S N 2.122 117.876 115.700 0.089 0.000 2.593 3 S HA 0.151 4.621 4.470 0.000 0.000 0.269 3 S C 1.409 176.064 174.600 0.091 0.000 1.334 3 S CA -0.327 57.892 58.200 0.030 0.000 1.015 3 S CB 1.658 64.884 63.200 0.044 0.000 0.912 3 S HN 0.674 nan 8.310 nan 0.000 0.541 4 A N 1.511 124.263 122.820 -0.113 0.000 1.940 4 A HA -0.031 4.289 4.320 0.000 0.000 0.219 4 A C 1.811 179.490 177.584 0.159 0.000 1.176 4 A CA 1.499 53.504 52.037 -0.054 0.000 0.631 4 A CB -1.467 17.391 19.000 -0.237 0.000 0.814 4 A HN 0.952 nan 8.150 nan 0.000 0.446 5 Y N 1.216 121.609 120.300 0.154 0.000 2.069 5 Y HA -0.317 4.233 4.550 0.000 0.000 0.278 5 Y C 3.104 179.092 175.900 0.147 0.000 1.175 5 Y CA 1.447 59.621 58.100 0.124 0.000 1.134 5 Y CB -0.590 37.913 38.460 0.071 0.000 0.965 5 Y HN 0.519 nan 8.280 nan 0.000 0.498 6 S N -0.312 115.561 115.700 0.289 0.000 2.461 6 S HA -0.302 4.168 4.470 0.000 0.000 0.249 6 S C 1.397 176.016 174.600 0.033 0.000 1.012 6 S CA 1.729 59.995 58.200 0.110 0.000 0.982 6 S CB -1.008 62.190 63.200 -0.002 0.000 0.764 6 S HN 0.505 nan 8.310 nan 0.000 0.506 7 Y N 1.207 121.565 120.300 0.097 0.000 2.231 7 Y HA 0.311 4.861 4.550 0.000 0.000 0.294 7 Y C 2.395 178.368 175.900 0.122 0.000 1.120 7 Y CA 0.269 58.420 58.100 0.085 0.000 1.141 7 Y CB -0.443 38.053 38.460 0.061 0.000 1.022 7 Y HN 0.202 nan 8.280 nan 0.000 0.523 8 I N 0.053 120.818 120.570 0.325 0.000 2.151 8 I HA -0.386 3.784 4.170 0.000 0.000 0.243 8 I C 2.651 178.957 176.117 0.316 0.000 1.080 8 I CA 1.784 63.263 61.300 0.299 0.000 1.339 8 I CB -0.415 37.731 38.000 0.243 0.000 1.039 8 I HN 0.160 nan 8.210 nan 0.000 0.409 9 R N 1.047 121.671 120.500 0.208 0.000 2.070 9 R HA -0.242 4.098 4.340 0.000 0.000 0.232 9 R C 2.236 178.638 176.300 0.171 0.000 1.138 9 R CA 2.193 58.387 56.100 0.157 0.000 0.936 9 R CB -0.458 29.890 30.300 0.081 0.000 0.839 9 R HN 0.319 nan 8.270 nan 0.000 0.429 10 D N -0.139 120.321 120.400 0.100 0.000 2.221 10 D HA -0.154 4.486 4.640 0.000 0.000 0.204 10 D C 1.476 177.823 176.300 0.079 0.000 0.982 10 D CA 1.285 55.316 54.000 0.052 0.000 0.857 10 D CB 0.114 40.889 40.800 -0.041 0.000 0.934 10 D HN 0.455 nan 8.370 nan 0.000 0.475 11 A N -0.392 122.505 122.820 0.129 0.000 1.968 11 A HA -0.125 4.195 4.320 0.000 0.000 0.217 11 A C 1.694 179.256 177.584 -0.037 0.000 1.169 11 A CA 0.581 52.651 52.037 0.055 0.000 0.638 11 A CB -1.004 18.046 19.000 0.084 0.000 0.812 11 A HN 0.321 nan 8.150 nan 0.000 0.446 12 W N 0.861 122.181 121.300 0.033 0.000 3.180 12 W HA 0.143 4.803 4.660 0.000 0.000 0.254 12 W C 1.697 178.234 176.519 0.030 0.000 1.318 12 W CA 0.293 57.659 57.345 0.035 0.000 1.608 12 W CB 0.232 29.712 29.460 0.033 0.000 1.124 12 W HN 0.384 nan 8.180 nan 0.000 0.694 13 E N 0.318 120.609 120.200 0.151 0.000 2.110 13 E HA -0.126 4.224 4.350 0.000 0.000 0.193 13 E C 0.271 176.908 176.600 0.062 0.000 0.988 13 E CA 1.014 57.473 56.400 0.099 0.000 0.804 13 E CB -0.265 29.468 29.700 0.055 0.000 0.745 13 E HN 0.284 nan 8.360 nan 0.000 0.458 14 N N 0.847 119.552 118.700 0.008 0.000 2.790 14 N HA 0.113 4.853 4.740 0.000 0.000 0.256 14 N C -2.196 173.244 175.510 -0.116 0.000 1.409 14 N CA -0.975 52.058 53.050 -0.029 0.000 0.799 14 N CB 1.537 40.006 38.487 -0.029 0.000 1.170 14 N HN -0.013 nan 8.380 nan 0.000 0.507 15 P HA -0.075 nan 4.420 nan 0.000 0.234 15 P C 0.923 178.094 177.300 -0.215 0.000 1.162 15 P CA 0.847 63.737 63.100 -0.350 0.000 0.759 15 P CB 0.160 31.681 31.700 -0.299 0.000 0.813 16 G N -1.094 107.639 108.800 -0.111 0.000 3.575 16 G HA2 0.098 4.058 3.960 0.000 0.000 0.273 16 G HA3 0.098 4.058 3.960 0.000 0.000 0.273 16 G C -0.276 174.583 174.900 -0.067 0.000 1.053 16 G CA -0.107 44.953 45.100 -0.067 0.000 0.803 16 G HN 0.120 nan 8.290 nan 0.000 0.528 17 D N -0.264 120.082 120.400 -0.091 0.000 2.527 17 D HA 0.512 5.152 4.640 0.000 0.000 0.233 17 D C 0.992 177.241 176.300 -0.086 0.000 1.063 17 D CA 0.587 54.543 54.000 -0.074 0.000 0.880 17 D CB 2.139 42.906 40.800 -0.056 0.000 1.457 17 D HN 0.258 nan 8.370 nan 0.000 0.475 18 G N 1.348 110.106 108.800 -0.069 0.000 2.582 18 G HA2 -0.377 3.583 3.960 0.000 0.000 0.300 18 G HA3 -0.377 3.583 3.960 0.000 0.000 0.300 18 G C 0.996 175.851 174.900 -0.076 0.000 1.300 18 G CA 0.738 45.799 45.100 -0.065 0.000 0.959 18 G HN 0.582 nan 8.290 nan 0.000 0.548 19 Q N -1.075 118.686 119.800 -0.064 0.000 2.062 19 Q HA -0.180 4.160 4.340 0.000 0.000 0.209 19 Q C 2.776 178.723 176.000 -0.089 0.000 0.996 19 Q CA 1.909 57.675 55.803 -0.061 0.000 0.859 19 Q CB -0.262 28.453 28.738 -0.037 0.000 0.920 19 Q HN 0.535 nan 8.270 nan 0.000 0.415 20 L N 0.673 121.815 121.223 -0.135 0.000 2.187 20 L HA -0.158 4.182 4.340 0.000 0.000 0.213 20 L C 2.022 178.759 176.870 -0.223 0.000 1.100 20 L CA 1.880 56.579 54.840 -0.235 0.000 0.765 20 L CB -0.772 41.029 42.059 -0.430 0.000 0.904 20 L HN 0.160 nan 8.230 nan 0.000 0.437 21 A N -0.715 122.012 122.820 -0.155 0.000 1.841 21 A HA -0.220 4.100 4.320 0.000 0.000 0.214 21 A C 2.286 179.847 177.584 -0.039 0.000 1.195 21 A CA 1.502 53.478 52.037 -0.102 0.000 0.611 21 A CB -0.715 18.234 19.000 -0.085 0.000 0.835 21 A HN 0.472 nan 8.150 nan 0.000 0.443 22 E N -0.139 120.034 120.200 -0.044 0.000 2.110 22 E HA -0.126 4.224 4.350 0.000 0.000 0.193 22 E C 1.859 178.491 176.600 0.054 0.000 0.988 22 E CA 0.977 57.380 56.400 0.004 0.000 0.804 22 E CB -0.333 29.338 29.700 -0.048 0.000 0.745 22 E HN 0.545 nan 8.360 nan 0.000 0.458 23 L N 0.181 121.388 121.223 -0.027 0.000 2.042 23 L HA -0.258 4.082 4.340 0.000 0.000 0.210 23 L C 2.449 179.245 176.870 -0.123 0.000 1.076 23 L CA 1.276 56.080 54.840 -0.061 0.000 0.749 23 L CB -0.212 41.805 42.059 -0.071 0.000 0.893 23 L HN 0.268 nan 8.230 nan 0.000 0.432 24 Q N -1.400 118.328 119.800 -0.120 0.000 2.046 24 Q HA -0.260 4.080 4.340 0.000 0.000 0.200 24 Q C 1.831 177.753 176.000 -0.129 0.000 0.975 24 Q CA 1.725 57.423 55.803 -0.174 0.000 0.836 24 Q CB -0.580 28.096 28.738 -0.103 0.000 0.896 24 Q HN 0.627 nan 8.270 nan 0.000 0.428 25 W N 1.946 123.147 121.300 -0.165 0.000 2.387 25 W HA -0.202 4.458 4.660 0.000 0.000 0.272 25 W C 1.770 178.198 176.519 -0.152 0.000 1.224 25 W CA 1.503 58.775 57.345 -0.122 0.000 1.210 25 W CB 0.231 29.639 29.460 -0.086 0.000 1.125 25 W HN 0.229 nan 8.180 nan 0.000 0.572 26 Q N -0.782 118.978 119.800 -0.067 0.000 2.178 26 Q HA -0.019 4.321 4.340 0.000 0.000 0.195 26 Q C 2.330 178.087 176.000 -0.405 0.000 0.960 26 Q CA 0.905 56.584 55.803 -0.207 0.000 0.843 26 Q CB -0.210 28.507 28.738 -0.034 0.000 0.927 26 Q HN 0.198 nan 8.270 nan 0.000 0.487 27 R N 0.860 121.036 120.500 -0.540 0.000 2.080 27 R HA -0.160 4.180 4.340 0.000 0.000 0.236 27 R C 2.266 177.864 176.300 -1.169 0.000 1.137 27 R CA 1.572 57.098 56.100 -0.957 0.000 0.943 27 R CB -0.249 29.205 30.300 -1.411 0.000 0.846 27 R HN 0.304 nan 8.270 nan 0.000 0.431 28 Q N 0.582 119.784 119.800 -0.997 0.000 2.217 28 Q HA -0.286 4.054 4.340 0.000 0.000 0.209 28 Q C 2.133 177.960 176.000 -0.288 0.000 0.988 28 Q CA 1.650 57.100 55.803 -0.589 0.000 0.878 28 Q CB -0.166 28.400 28.738 -0.287 0.000 0.909 28 Q HN 0.525 nan 8.270 nan 0.000 0.424 29 Q N 0.487 120.069 119.800 -0.362 0.000 2.050 29 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 29 Q C 1.784 177.704 176.000 -0.134 0.000 0.980 29 Q CA 1.206 56.860 55.803 -0.248 0.000 0.840 29 Q CB 0.046 28.573 28.738 -0.352 0.000 0.898 29 Q HN 0.447 nan 8.270 nan 0.000 0.424 30 E N -0.624 119.470 120.200 -0.177 0.000 2.274 30 E HA -0.153 4.197 4.350 0.000 0.000 0.194 30 E C 1.567 178.236 176.600 0.114 0.000 0.996 30 E CA 0.413 56.784 56.400 -0.049 0.000 0.840 30 E CB 0.062 29.716 29.700 -0.075 0.000 0.772 30 E HN 0.423 nan 8.360 nan 0.000 0.491 31 W N 1.306 122.501 121.300 -0.174 0.000 2.408 31 W HA -0.002 4.658 4.660 0.000 0.000 0.311 31 W C 1.971 178.512 176.519 0.036 0.000 1.190 31 W CA 0.423 57.650 57.345 -0.196 0.000 1.321 31 W CB -0.744 28.328 29.460 -0.646 0.000 1.143 31 W HN -0.020 nan 8.180 nan 0.000 0.501 32 R N 0.454 121.158 120.500 0.340 0.000 2.355 32 R HA -0.128 4.212 4.340 0.000 0.000 0.219 32 R C 0.815 177.232 176.300 0.196 0.000 1.107 32 R CA 0.841 57.143 56.100 0.337 0.000 1.021 32 R CB -0.393 30.056 30.300 0.248 0.000 0.852 32 R HN 0.177 nan 8.270 nan 0.000 0.475 33 N N 0.341 119.133 118.700 0.154 0.000 2.177 33 N HA 0.055 4.795 4.740 0.000 0.000 0.218 33 N C -0.267 175.302 175.510 0.098 0.000 1.182 33 N CA 0.200 53.309 53.050 0.099 0.000 0.882 33 N CB 0.761 39.284 38.487 0.060 0.000 1.052 33 N HN 0.327 nan 8.380 nan 0.000 0.519 34 E N -0.365 119.913 120.200 0.131 0.000 2.504 34 E HA 0.447 4.797 4.350 0.000 0.000 0.253 34 E C 0.725 177.378 176.600 0.089 0.000 1.151 34 E CA -0.871 55.589 56.400 0.100 0.000 0.972 34 E CB 0.934 30.692 29.700 0.096 0.000 1.247 34 E HN 0.014 nan 8.360 nan 0.000 0.519 35 G N -0.352 108.483 108.800 0.058 0.000 2.514 35 G HA2 0.239 4.199 3.960 0.000 0.000 0.245 35 G HA3 0.239 4.199 3.960 0.000 0.000 0.245 35 G C 0.599 175.525 174.900 0.045 0.000 1.488 35 G CA 0.390 45.514 45.100 0.041 0.000 1.063 35 G HN 0.482 nan 8.290 nan 0.000 0.557 36 A N -1.932 120.897 122.820 0.014 0.000 1.911 36 A HA 0.448 4.768 4.320 0.000 0.000 0.212 36 A C 0.602 178.185 177.584 -0.002 0.000 1.189 36 A CA 0.905 52.943 52.037 0.002 0.000 0.639 36 A CB 0.009 18.996 19.000 -0.021 0.000 0.839 36 A HN 0.582 nan 8.150 nan 0.000 0.449 37 V N 1.990 121.896 119.914 -0.015 0.000 2.376 37 V HA 0.373 4.493 4.120 0.000 0.000 0.287 37 V C -1.365 174.738 176.094 0.014 0.000 1.015 37 V CA -0.729 61.566 62.300 -0.009 0.000 0.834 37 V CB 1.387 33.174 31.823 -0.060 0.000 1.001 37 V HN 0.341 nan 8.190 nan 0.000 0.428 38 E N 3.926 124.142 120.200 0.027 0.000 2.145 38 E HA 0.336 4.686 4.350 0.000 0.000 0.262 38 E C -0.262 176.379 176.600 0.068 0.000 0.883 38 E CA -0.667 55.756 56.400 0.038 0.000 0.748 38 E CB 2.360 32.056 29.700 -0.005 0.000 1.140 38 E HN 0.595 nan 8.360 nan 0.000 0.417 39 R N 4.069 124.653 120.500 0.140 0.000 2.489 39 R HA 0.255 4.595 4.340 0.000 0.000 0.287 39 R C 0.132 176.459 176.300 0.045 0.000 1.053 39 R CA -0.019 56.153 56.100 0.120 0.000 1.036 39 R CB 0.210 30.613 30.300 0.172 0.000 0.966 39 R HN 0.579 nan 8.270 nan 0.000 0.432 40 I N 0.480 121.053 120.570 0.004 0.000 2.608 40 I HA 0.305 4.475 4.170 0.000 0.000 0.295 40 I C 0.444 176.560 176.117 -0.001 0.000 1.049 40 I CA -0.875 60.430 61.300 0.007 0.000 1.063 40 I CB 2.238 40.238 38.000 -0.000 0.000 1.248 40 I HN 0.742 nan 8.210 nan 0.000 0.424 41 E N 3.262 123.473 120.200 0.020 0.000 2.152 41 E HA 0.036 4.386 4.350 0.000 0.000 0.192 41 E C 0.050 176.673 176.600 0.039 0.000 0.983 41 E CA 0.697 57.114 56.400 0.028 0.000 0.818 41 E CB 0.525 30.247 29.700 0.037 0.000 0.758 41 E HN 0.490 nan 8.360 nan 0.000 0.467 42 R N 0.762 121.279 120.500 0.029 0.000 2.575 42 R HA 0.364 4.704 4.340 0.000 0.000 0.293 42 R C -2.715 173.569 176.300 -0.026 0.000 0.983 42 R CA -2.442 53.672 56.100 0.024 0.000 0.887 42 R CB 1.302 31.640 30.300 0.064 0.000 1.184 42 R HN -0.017 nan 8.270 nan 0.000 0.445 43 P HA 0.066 nan 4.420 nan 0.000 0.264 43 P C 0.388 177.676 177.300 -0.020 0.000 1.193 43 P CA 0.230 63.251 63.100 -0.131 0.000 0.763 43 P CB 0.608 32.089 31.700 -0.366 0.000 0.810 44 T N 2.295 116.882 114.554 0.055 0.000 3.072 44 T HA -0.025 4.325 4.350 0.000 0.000 0.266 44 T C 0.632 175.320 174.700 -0.019 0.000 1.127 44 T CA 1.008 63.167 62.100 0.099 0.000 1.107 44 T CB -0.189 68.809 68.868 0.217 0.000 0.910 44 T HN 0.366 nan 8.240 nan 0.000 0.513 45 R N 0.682 121.064 120.500 -0.197 0.000 2.639 45 R HA 0.385 4.725 4.340 0.000 0.000 0.273 45 R C 0.631 176.694 176.300 -0.395 0.000 1.732 45 R CA -0.216 55.633 56.100 -0.419 0.000 1.586 45 R CB 0.363 30.142 30.300 -0.867 0.000 1.263 45 R HN 0.154 nan 8.270 nan 0.000 0.615 46 L N 1.680 122.792 121.223 -0.186 0.000 2.051 46 L HA -0.316 4.024 4.340 0.000 0.000 0.214 46 L C 2.070 178.781 176.870 -0.266 0.000 1.076 46 L CA 2.079 56.829 54.840 -0.151 0.000 0.758 46 L CB -0.129 41.934 42.059 0.006 0.000 0.890 46 L HN 0.656 nan 8.230 nan 0.000 0.433 47 D N -0.244 120.010 120.400 -0.244 0.000 2.087 47 D HA -0.315 4.325 4.640 0.000 0.000 0.192 47 D C 1.975 178.106 176.300 -0.281 0.000 0.993 47 D CA 1.587 55.429 54.000 -0.263 0.000 0.828 47 D CB -0.299 40.448 40.800 -0.087 0.000 0.968 47 D HN 0.131 nan 8.370 nan 0.000 0.448 48 K N 1.338 121.519 120.400 -0.366 0.000 2.009 48 K HA -0.070 4.250 4.320 0.000 0.000 0.210 48 K C 2.286 178.654 176.600 -0.387 0.000 1.049 48 K CA 1.994 58.018 56.287 -0.438 0.000 0.929 48 K CB -0.817 31.221 32.500 -0.769 0.000 0.714 48 K HN 0.194 nan 8.250 nan 0.000 0.440 49 A N 1.064 123.600 122.820 -0.474 0.000 1.849 49 A HA -0.252 4.068 4.320 0.000 0.000 0.217 49 A C 2.180 179.770 177.584 0.009 0.000 1.202 49 A CA 2.231 54.144 52.037 -0.207 0.000 0.629 49 A CB -0.743 18.054 19.000 -0.338 0.000 0.834 49 A HN 0.405 nan 8.150 nan 0.000 0.447 50 R N -0.778 119.729 120.500 0.010 0.000 2.096 50 R HA -0.150 4.190 4.340 0.000 0.000 0.240 50 R C 2.683 178.959 176.300 -0.040 0.000 1.139 50 R CA 1.610 57.710 56.100 -0.000 0.000 0.952 50 R CB -0.616 29.575 30.300 -0.183 0.000 0.854 50 R HN 0.577 nan 8.270 nan 0.000 0.436 51 S N 0.795 116.440 115.700 -0.093 0.000 2.359 51 S HA -0.202 4.268 4.470 0.000 0.000 0.224 51 S C 1.809 176.399 174.600 -0.017 0.000 1.035 51 S CA 1.425 59.587 58.200 -0.063 0.000 1.018 51 S CB -0.021 63.127 63.200 -0.087 0.000 0.876 51 S HN 0.366 nan 8.310 nan 0.000 0.448 52 Q N -0.695 119.101 119.800 -0.007 0.000 2.472 52 Q HA 0.189 4.529 4.340 0.000 0.000 0.208 52 Q C 1.265 177.314 176.000 0.083 0.000 0.958 52 Q CA 0.576 56.404 55.803 0.042 0.000 0.932 52 Q CB 0.272 29.049 28.738 0.065 0.000 1.007 52 Q HN 0.736 nan 8.270 nan 0.000 0.508 53 G N -0.311 108.541 108.800 0.086 0.000 2.234 53 G HA2 -0.233 3.727 3.960 0.000 0.000 0.153 53 G HA3 -0.233 3.727 3.960 0.000 0.000 0.153 53 G C -0.364 174.611 174.900 0.126 0.000 1.013 53 G CA -0.522 44.644 45.100 0.110 0.000 0.712 53 G HN 0.266 nan 8.290 nan 0.000 0.491 54 Y N 1.455 121.742 120.300 -0.022 0.000 2.335 54 Y HA 0.593 5.143 4.550 0.000 0.000 0.348 54 Y C 0.408 176.282 175.900 -0.044 0.000 1.280 54 Y CA -0.094 57.984 58.100 -0.036 0.000 1.504 54 Y CB 0.613 39.042 38.460 -0.051 0.000 1.366 54 Y HN 0.172 nan 8.280 nan 0.000 0.621 55 K N 2.345 122.190 120.400 -0.925 0.000 2.560 55 K HA 0.454 4.774 4.320 0.000 0.000 0.276 55 K C -1.670 174.419 176.600 -0.853 0.000 1.025 55 K CA -0.205 55.654 56.287 -0.713 0.000 0.974 55 K CB 0.716 33.034 32.500 -0.304 0.000 1.347 55 K HN 0.745 nan 8.250 nan 0.000 0.447 56 A N 4.260 126.640 122.820 -0.732 0.000 2.897 56 A HA 0.110 4.430 4.320 0.000 0.000 0.287 56 A C -0.061 177.381 177.584 -0.236 0.000 1.748 56 A CA 0.773 52.574 52.037 -0.394 0.000 1.397 56 A CB -0.322 18.561 19.000 -0.195 0.000 1.049 56 A HN 0.636 nan 8.150 nan 0.000 0.592 57 K N 0.822 121.088 120.400 -0.223 0.000 2.318 57 K HA 0.420 4.740 4.320 0.000 0.000 0.265 57 K C -0.799 175.693 176.600 -0.180 0.000 1.055 57 K CA -0.726 55.456 56.287 -0.175 0.000 0.896 57 K CB 1.085 33.477 32.500 -0.179 0.000 1.479 57 K HN 0.636 nan 8.250 nan 0.000 0.449 58 Q N -0.268 119.389 119.800 -0.239 0.000 2.241 58 Q HA 0.373 4.713 4.340 0.000 0.000 0.254 58 Q C 0.136 175.847 176.000 -0.482 0.000 0.917 58 Q CA 0.266 55.851 55.803 -0.365 0.000 0.919 58 Q CB 1.569 30.008 28.738 -0.500 0.000 1.237 58 Q HN 0.938 nan 8.270 nan 0.000 0.434 59 G N 1.073 109.658 108.800 -0.359 0.000 2.176 59 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 59 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 59 G C -0.148 174.662 174.900 -0.150 0.000 0.986 59 G CA -0.228 44.732 45.100 -0.234 0.000 0.643 59 G HN 0.452 nan 8.290 nan 0.000 0.522 60 V N 1.487 121.321 119.914 -0.134 0.000 2.357 60 V HA 0.723 4.843 4.120 0.000 0.000 0.284 60 V C 0.042 176.112 176.094 -0.040 0.000 1.018 60 V CA -0.664 61.596 62.300 -0.068 0.000 0.841 60 V CB 1.308 33.109 31.823 -0.037 0.000 0.991 60 V HN 0.263 nan 8.190 nan 0.000 0.437 61 I N 4.995 125.508 120.570 -0.094 0.000 2.797 61 I HA 0.696 4.866 4.170 0.000 0.000 0.307 61 I C -0.141 175.886 176.117 -0.151 0.000 1.033 61 I CA -0.495 60.709 61.300 -0.160 0.000 1.071 61 I CB 2.272 40.057 38.000 -0.359 0.000 1.255 61 I HN 0.297 nan 8.210 nan 0.000 0.445 62 V N 2.327 122.143 119.914 -0.164 0.000 3.007 62 V HA 0.974 5.094 4.120 0.000 0.000 0.311 62 V C -0.805 175.208 176.094 -0.136 0.000 1.120 62 V CA -0.777 61.430 62.300 -0.155 0.000 0.980 62 V CB 1.816 33.541 31.823 -0.164 0.000 1.033 62 V HN 0.911 nan 8.190 nan 0.000 0.429 63 A N 2.815 125.571 122.820 -0.107 0.000 2.577 63 A HA 0.784 5.104 4.320 0.000 0.000 0.297 63 A C -1.011 176.521 177.584 -0.086 0.000 1.060 63 A CA -0.706 51.311 52.037 -0.033 0.000 0.697 63 A CB 1.698 20.777 19.000 0.132 0.000 1.281 63 A HN 0.804 nan 8.150 nan 0.000 0.402 64 R N 1.359 121.792 120.500 -0.110 0.000 2.349 64 R HA 0.683 5.023 4.340 0.000 0.000 0.299 64 R C -1.503 174.751 176.300 -0.076 0.000 1.027 64 R CA -0.227 55.765 56.100 -0.180 0.000 0.958 64 R CB 1.114 31.188 30.300 -0.378 0.000 1.047 64 R HN 0.525 nan 8.270 nan 0.000 0.468 65 V N 3.728 123.626 119.914 -0.026 0.000 2.577 65 V HA 0.272 4.392 4.120 0.000 0.000 0.303 65 V C -0.473 175.638 176.094 0.028 0.000 1.042 65 V CA -0.797 61.507 62.300 0.007 0.000 0.872 65 V CB 1.828 33.635 31.823 -0.028 0.000 0.998 65 V HN 0.979 nan 8.190 nan 0.000 0.423 66 S N 4.054 119.743 115.700 -0.018 0.000 2.565 66 S HA 0.889 5.359 4.470 0.000 0.000 0.290 66 S C -0.726 173.750 174.600 -0.205 0.000 1.150 66 S CA -0.681 57.361 58.200 -0.265 0.000 1.058 66 S CB 1.987 64.954 63.200 -0.389 0.000 1.032 66 S HN 0.488 nan 8.310 nan 0.000 0.510 67 V N 2.883 122.646 119.914 -0.251 0.000 2.841 67 V HA 0.536 4.656 4.120 0.000 0.000 0.310 67 V C -0.011 175.974 176.094 -0.182 0.000 1.090 67 V CA -1.134 61.066 62.300 -0.167 0.000 0.930 67 V CB 2.040 33.786 31.823 -0.128 0.000 1.014 67 V HN 1.111 nan 8.190 nan 0.000 0.425 68 R N 3.300 123.721 120.500 -0.133 0.000 2.698 68 R HA 0.198 4.538 4.340 0.000 0.000 0.266 68 R C -0.493 175.747 176.300 -0.099 0.000 1.026 68 R CA 0.121 56.151 56.100 -0.116 0.000 1.102 68 R CB 0.137 30.391 30.300 -0.076 0.000 0.978 68 R HN 0.684 nan 8.270 nan 0.000 0.436 69 K N 0.647 120.993 120.400 -0.090 0.000 2.090 69 K HA 0.528 4.848 4.320 0.000 0.000 0.250 69 K C 0.086 176.664 176.600 -0.037 0.000 1.004 69 K CA 0.309 56.560 56.287 -0.060 0.000 0.919 69 K CB 0.962 33.429 32.500 -0.054 0.000 1.045 69 K HN 0.941 nan 8.250 nan 0.000 0.471 70 G N 0.267 109.054 108.800 -0.022 0.000 2.549 70 G HA2 -0.207 3.753 3.960 0.000 0.000 0.404 70 G HA3 -0.207 3.753 3.960 0.000 0.000 0.404 70 G C -0.286 174.607 174.900 -0.013 0.000 1.292 70 G CA -0.394 44.697 45.100 -0.014 0.000 0.935 70 G HN 0.705 nan 8.290 nan 0.000 0.512 71 S N -0.114 115.581 115.700 -0.008 0.000 2.633 71 S HA 0.714 5.184 4.470 0.000 0.000 0.257 71 S C 1.083 175.678 174.600 -0.009 0.000 1.265 71 S CA 0.771 58.967 58.200 -0.006 0.000 0.980 71 S CB 0.818 64.016 63.200 -0.002 0.000 1.017 71 S HN 2.448 nan 8.310 nan 0.000 0.577 72 A N 0.410 123.226 122.820 -0.006 0.000 2.498 72 A HA 0.418 4.738 4.320 0.000 0.000 0.239 72 A C 0.247 177.827 177.584 -0.006 0.000 1.068 72 A CA -0.372 51.661 52.037 -0.007 0.000 0.766 72 A CB -0.320 18.678 19.000 -0.003 0.000 1.003 72 A HN 0.660 nan 8.150 nan 0.000 0.497 73 R N 1.467 121.962 120.500 -0.009 0.000 2.891 73 R HA 0.228 4.568 4.340 0.000 0.000 0.248 73 R C -0.030 176.267 176.300 -0.005 0.000 1.439 73 R CA 0.373 56.468 56.100 -0.008 0.000 1.288 73 R CB -0.137 30.156 30.300 -0.013 0.000 1.212 73 R HN 0.675 nan 8.270 nan 0.000 0.605 74 K N 1.578 121.978 120.400 -0.000 0.000 2.164 74 K HA 0.394 4.714 4.320 0.000 0.000 0.258 74 K C -0.406 176.197 176.600 0.005 0.000 0.951 74 K CA -0.756 55.533 56.287 0.005 0.000 0.844 74 K CB 1.105 33.612 32.500 0.011 0.000 1.099 74 K HN 0.325 nan 8.250 nan 0.000 0.435 75 R N 2.821 123.325 120.500 0.006 0.000 2.349 75 R HA 0.222 4.562 4.340 0.000 0.000 0.299 75 R C 0.105 176.410 176.300 0.009 0.000 1.027 75 R CA -0.732 55.368 56.100 0.000 0.000 0.958 75 R CB 1.273 31.571 30.300 -0.004 0.000 1.047 75 R HN 0.545 nan 8.270 nan 0.000 0.468 76 R N 2.642 123.136 120.500 -0.011 0.000 2.784 76 R HA -0.032 4.308 4.340 0.000 0.000 0.266 76 R C 0.265 176.539 176.300 -0.043 0.000 1.044 76 R CA -0.299 55.788 56.100 -0.022 0.000 1.151 76 R CB 0.492 30.727 30.300 -0.109 0.000 1.037 76 R HN 0.682 nan 8.270 nan 0.000 0.478 77 H N 2.037 121.105 119.070 -0.003 0.000 2.848 77 H HA 0.046 4.602 4.556 0.000 0.000 0.341 77 H C -0.660 174.666 175.328 -0.003 0.000 1.060 77 H CA 0.131 56.177 56.048 -0.003 0.000 1.444 77 H CB 0.660 30.421 29.762 -0.002 0.000 1.446 77 H HN 0.565 nan 8.280 nan 0.000 0.583 78 K N 1.745 122.157 120.400 0.021 0.000 2.455 78 K HA 0.491 4.811 4.320 0.000 0.000 0.206 78 K C -0.307 176.315 176.600 0.037 0.000 1.027 78 K CA -0.042 56.233 56.287 -0.019 0.000 1.113 78 K CB 0.876 33.366 32.500 -0.017 0.000 0.850 78 K HN 0.708 nan 8.250 nan 0.000 0.503 79 A N 0.133 123.021 122.820 0.115 0.000 2.581 79 A HA 0.626 4.946 4.320 0.000 0.000 0.290 79 A C -0.588 177.086 177.584 0.149 0.000 1.119 79 A CA -0.619 51.479 52.037 0.101 0.000 0.670 79 A CB 0.536 19.571 19.000 0.059 0.000 1.280 79 A HN 0.146 nan 8.150 nan 0.000 0.425 80 G N -0.006 108.841 108.800 0.078 0.000 2.225 80 G HA2 0.462 4.422 3.960 0.000 0.000 0.245 80 G HA3 0.462 4.422 3.960 0.000 0.000 0.245 80 G C -0.227 174.659 174.900 -0.024 0.000 1.249 80 G CA 0.336 45.459 45.100 0.039 0.000 0.919 80 G HN 0.663 nan 8.290 nan 0.000 0.486 81 R N 0.109 120.539 120.500 -0.116 0.000 2.651 81 R HA 0.350 4.690 4.340 0.000 0.000 0.278 81 R C 0.344 176.544 176.300 -0.167 0.000 1.010 81 R CA -0.879 55.105 56.100 -0.194 0.000 0.896 81 R CB 1.483 31.535 30.300 -0.414 0.000 1.211 81 R HN 0.814 nan 8.270 nan 0.000 0.456 82 R N 0.993 121.425 120.500 -0.112 0.000 2.615 82 R HA 0.207 4.547 4.340 0.000 0.000 0.270 82 R C 0.641 176.882 176.300 -0.097 0.000 1.081 82 R CA 0.230 56.281 56.100 -0.081 0.000 1.154 82 R CB 0.616 30.884 30.300 -0.052 0.000 1.063 82 R HN 0.810 nan 8.270 nan 0.000 0.519 83 S N 1.196 116.855 115.700 -0.067 0.000 2.393 83 S HA -0.286 4.184 4.470 0.000 0.000 0.234 83 S C 1.713 176.280 174.600 -0.056 0.000 1.064 83 S CA 1.334 59.500 58.200 -0.056 0.000 1.088 83 S CB -0.374 62.809 63.200 -0.029 0.000 0.939 83 S HN 0.674 nan 8.310 nan 0.000 0.448 84 K N 1.298 121.671 120.400 -0.046 0.000 2.089 84 K HA -0.064 4.256 4.320 0.000 0.000 0.210 84 K C 1.660 178.232 176.600 -0.046 0.000 1.048 84 K CA 1.376 57.641 56.287 -0.037 0.000 0.926 84 K CB -0.346 32.135 32.500 -0.031 0.000 0.714 84 K HN 0.390 nan 8.250 nan 0.000 0.448 85 R N 0.534 120.989 120.500 -0.074 0.000 2.426 85 R HA 0.109 4.449 4.340 0.000 0.000 0.263 85 R C 1.052 177.271 176.300 -0.134 0.000 0.961 85 R CA 0.161 56.211 56.100 -0.084 0.000 1.086 85 R CB 0.119 30.369 30.300 -0.083 0.000 1.186 85 R HN 0.359 nan 8.270 nan 0.000 0.537 86 Q N 0.012 119.728 119.800 -0.141 0.000 2.280 86 Q HA 0.170 4.510 4.340 0.000 0.000 0.201 86 Q C 0.605 176.633 176.000 0.047 0.000 0.890 86 Q CA -0.121 55.592 55.803 -0.149 0.000 0.947 86 Q CB 0.992 29.637 28.738 -0.156 0.000 1.081 86 Q HN 0.233 nan 8.270 nan 0.000 0.502 87 G N -0.435 108.378 108.800 0.021 0.000 2.569 87 G HA2 0.292 4.252 3.960 0.000 0.000 0.249 87 G HA3 0.292 4.252 3.960 0.000 0.000 0.249 87 G C 0.407 175.338 174.900 0.052 0.000 1.216 87 G CA -0.271 44.850 45.100 0.036 0.000 0.845 87 G HN 0.087 nan 8.290 nan 0.000 0.568 88 V N -0.042 119.897 119.914 0.041 0.000 4.060 88 V HA -0.003 4.117 4.120 0.000 0.000 0.170 88 V C 2.631 178.737 176.094 0.020 0.000 1.358 88 V CA 1.206 63.527 62.300 0.035 0.000 1.213 88 V CB -0.419 31.425 31.823 0.036 0.000 1.269 88 V HN 0.673 nan 8.190 nan 0.000 0.591 89 T N 1.030 115.595 114.554 0.018 0.000 2.665 89 T HA -0.224 4.126 4.350 0.000 0.000 0.268 89 T C 1.647 176.353 174.700 0.009 0.000 1.035 89 T CA 2.061 64.168 62.100 0.012 0.000 1.151 89 T CB -0.219 68.656 68.868 0.011 0.000 0.862 89 T HN 0.306 nan 8.240 nan 0.000 0.438 90 R N 0.099 120.605 120.500 0.010 0.000 2.334 90 R HA 0.328 4.668 4.340 0.000 0.000 0.220 90 R C -0.035 176.269 176.300 0.007 0.000 0.917 90 R CA -0.134 55.971 56.100 0.008 0.000 1.073 90 R CB -0.009 30.296 30.300 0.008 0.000 1.056 90 R HN 0.394 nan 8.270 nan 0.000 0.506 91 I N 1.736 122.310 120.570 0.008 0.000 2.441 91 I HA 0.041 4.211 4.170 0.000 0.000 0.287 91 I C 0.678 176.797 176.117 0.004 0.000 1.049 91 I CA 0.111 61.414 61.300 0.006 0.000 1.381 91 I CB 1.222 39.227 38.000 0.009 0.000 1.409 91 I HN 0.063 nan 8.210 nan 0.000 0.523 92 T N 3.763 118.318 114.554 0.002 0.000 2.908 92 T HA 0.554 4.904 4.350 0.000 0.000 0.290 92 T C -0.102 174.597 174.700 -0.001 0.000 1.034 92 T CA -1.232 60.868 62.100 -0.000 0.000 1.010 92 T CB 1.610 70.478 68.868 0.001 0.000 1.068 92 T HN 0.387 nan 8.240 nan 0.000 0.481 93 R N 1.183 121.680 120.500 -0.004 0.000 2.615 93 R HA 0.342 4.682 4.340 0.000 0.000 0.270 93 R C 0.848 177.146 176.300 -0.005 0.000 1.081 93 R CA -0.617 55.480 56.100 -0.005 0.000 1.154 93 R CB 0.740 31.035 30.300 -0.009 0.000 1.063 93 R HN 0.742 nan 8.270 nan 0.000 0.519 94 R N 0.684 121.182 120.500 -0.004 0.000 2.334 94 R HA 0.079 4.419 4.340 0.000 0.000 0.220 94 R C 0.352 176.649 176.300 -0.006 0.000 0.917 94 R CA 0.230 56.328 56.100 -0.003 0.000 1.073 94 R CB 0.254 30.554 30.300 -0.001 0.000 1.056 94 R HN 0.333 nan 8.270 nan 0.000 0.506 95 K N 2.527 122.921 120.400 -0.010 0.000 2.358 95 K HA 0.062 4.382 4.320 0.000 0.000 0.260 95 K C -0.871 175.712 176.600 -0.027 0.000 0.956 95 K CA -0.676 55.601 56.287 -0.018 0.000 0.834 95 K CB 1.085 33.575 32.500 -0.017 0.000 1.102 95 K HN 0.004 nan 8.250 nan 0.000 0.431 96 D N 4.570 124.951 120.400 -0.031 0.000 2.423 96 D HA -0.059 4.581 4.640 0.000 0.000 0.238 96 D C 1.458 177.715 176.300 -0.072 0.000 1.142 96 D CA -0.140 53.838 54.000 -0.036 0.000 0.884 96 D CB 0.916 41.702 40.800 -0.024 0.000 1.199 96 D HN 0.521 nan 8.370 nan 0.000 0.438 97 I N 0.351 120.880 120.570 -0.070 0.000 2.300 97 I HA -0.375 3.795 4.170 0.000 0.000 0.252 97 I C 2.640 178.602 176.117 -0.258 0.000 1.119 97 I CA 1.536 62.768 61.300 -0.114 0.000 1.384 97 I CB -0.324 37.641 38.000 -0.058 0.000 1.062 97 I HN 0.555 nan 8.210 nan 0.000 0.426 98 Q N 1.139 120.752 119.800 -0.311 0.000 2.046 98 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 98 Q C 2.329 178.128 176.000 -0.333 0.000 0.975 98 Q CA 1.529 56.993 55.803 -0.565 0.000 0.836 98 Q CB -0.015 28.544 28.738 -0.299 0.000 0.896 98 Q HN 0.366 nan 8.270 nan 0.000 0.428 99 R N -0.565 119.822 120.500 -0.189 0.000 2.115 99 R HA -0.082 4.258 4.340 0.000 0.000 0.230 99 R C 2.268 178.487 176.300 -0.136 0.000 1.111 99 R CA 1.251 57.267 56.100 -0.139 0.000 0.976 99 R CB -0.099 30.148 30.300 -0.088 0.000 0.870 99 R HN 0.170 nan 8.270 nan 0.000 0.445 100 V N 0.711 120.545 119.914 -0.133 0.000 2.343 100 V HA -0.262 3.858 4.120 0.000 0.000 0.247 100 V C 2.368 178.390 176.094 -0.121 0.000 1.051 100 V CA 2.021 64.260 62.300 -0.102 0.000 1.036 100 V CB -0.700 31.066 31.823 -0.094 0.000 0.654 100 V HN 0.418 nan 8.190 nan 0.000 0.451 101 A N -0.247 122.461 122.820 -0.186 0.000 1.873 101 A HA -0.225 4.095 4.320 0.000 0.000 0.215 101 A C 2.172 179.672 177.584 -0.141 0.000 1.186 101 A CA 1.744 53.675 52.037 -0.176 0.000 0.616 101 A CB -0.505 18.331 19.000 -0.274 0.000 0.823 101 A HN 0.608 nan 8.150 nan 0.000 0.442 102 E N -0.301 119.799 120.200 -0.167 0.000 2.118 102 E HA -0.230 4.120 4.350 0.000 0.000 0.195 102 E C 1.978 178.482 176.600 -0.160 0.000 0.992 102 E CA 1.452 57.762 56.400 -0.149 0.000 0.804 102 E CB -0.161 29.444 29.700 -0.160 0.000 0.741 102 E HN 0.749 nan 8.360 nan 0.000 0.458 103 E N 0.459 120.565 120.200 -0.158 0.000 2.046 103 E HA -0.091 4.259 4.350 0.000 0.000 0.190 103 E C 2.162 178.761 176.600 -0.002 0.000 0.982 103 E CA 0.397 56.714 56.400 -0.138 0.000 0.800 103 E CB 0.040 29.717 29.700 -0.038 0.000 0.756 103 E HN 0.111 nan 8.360 nan 0.000 0.449 104 R N 0.483 120.976 120.500 -0.012 0.000 2.117 104 R HA -0.176 4.164 4.340 0.000 0.000 0.243 104 R C 2.275 178.570 176.300 -0.009 0.000 1.143 104 R CA 1.241 57.339 56.100 -0.005 0.000 0.968 104 R CB -0.279 30.001 30.300 -0.033 0.000 0.863 104 R HN 0.112 nan 8.270 nan 0.000 0.444 105 A N 0.063 122.880 122.820 -0.005 0.000 1.841 105 A HA -0.162 4.158 4.320 0.000 0.000 0.214 105 A C 2.167 179.819 177.584 0.114 0.000 1.195 105 A CA 1.661 53.731 52.037 0.055 0.000 0.611 105 A CB -0.882 18.159 19.000 0.067 0.000 0.835 105 A HN 0.291 nan 8.150 nan 0.000 0.443 106 S N -0.734 115.009 115.700 0.072 0.000 2.387 106 S HA -0.225 4.245 4.470 0.000 0.000 0.230 106 S C 2.152 176.868 174.600 0.193 0.000 1.035 106 S CA 1.781 60.047 58.200 0.110 0.000 1.014 106 S CB -0.371 62.771 63.200 -0.096 0.000 0.836 106 S HN 0.564 nan 8.310 nan 0.000 0.466 107 R N -0.348 120.265 120.500 0.187 0.000 2.115 107 R HA -0.009 4.331 4.340 0.000 0.000 0.230 107 R C 2.304 178.596 176.300 -0.013 0.000 1.111 107 R CA 1.657 57.848 56.100 0.152 0.000 0.976 107 R CB -0.534 29.847 30.300 0.135 0.000 0.870 107 R HN 0.373 nan 8.270 nan 0.000 0.445 108 T N -0.024 114.447 114.554 -0.140 0.000 2.915 108 T HA -0.059 4.291 4.350 0.000 0.000 0.269 108 T C 0.266 174.601 174.700 -0.608 0.000 1.071 108 T CA 1.027 62.870 62.100 -0.430 0.000 1.132 108 T CB 0.002 68.465 68.868 -0.676 0.000 0.878 108 T HN 0.057 nan 8.240 nan 0.000 0.479 109 F N 1.635 121.601 119.950 0.028 0.000 2.389 109 F HA 0.311 4.838 4.527 0.000 0.000 0.327 109 F C -1.599 174.225 175.800 0.039 0.000 1.204 109 F CA -2.517 55.497 58.000 0.023 0.000 1.209 109 F CB 1.283 40.289 39.000 0.010 0.000 1.460 109 F HN -0.067 nan 8.300 nan 0.000 0.537 110 P HA -0.259 nan 4.420 nan 0.000 0.217 110 P C 1.118 178.487 177.300 0.115 0.000 1.151 110 P CA 1.695 64.864 63.100 0.114 0.000 0.849 110 P CB 0.163 31.897 31.700 0.058 0.000 0.787 111 N N -0.061 118.708 118.700 0.116 0.000 2.409 111 N HA -0.047 4.693 4.740 0.000 0.000 0.179 111 N C 0.911 176.466 175.510 0.074 0.000 1.032 111 N CA 0.457 53.557 53.050 0.084 0.000 0.898 111 N CB -0.784 37.747 38.487 0.074 0.000 0.971 111 N HN 0.232 nan 8.380 nan 0.000 0.441 112 L N 0.251 121.535 121.223 0.100 0.000 2.431 112 L HA 0.457 4.797 4.340 0.000 0.000 0.260 112 L C 0.520 177.419 176.870 0.048 0.000 1.098 112 L CA -0.870 53.999 54.840 0.050 0.000 0.800 112 L CB 0.751 42.821 42.059 0.019 0.000 1.210 112 L HN -0.113 nan 8.230 nan 0.000 0.465 113 R N -0.227 120.270 120.500 -0.005 0.000 2.750 113 R HA 0.548 4.888 4.340 0.000 0.000 0.281 113 R C -1.348 174.930 176.300 -0.038 0.000 0.972 113 R CA -0.933 55.158 56.100 -0.015 0.000 0.912 113 R CB 2.383 32.659 30.300 -0.040 0.000 1.187 113 R HN 0.261 nan 8.270 nan 0.000 0.464 114 V N 4.093 123.984 119.914 -0.039 0.000 2.488 114 V HA 0.016 4.136 4.120 0.000 0.000 0.277 114 V C 1.022 177.118 176.094 0.004 0.000 1.046 114 V CA -0.085 62.191 62.300 -0.039 0.000 0.986 114 V CB 1.222 32.998 31.823 -0.078 0.000 0.989 114 V HN 0.655 nan 8.190 nan 0.000 0.475 115 L N 3.710 124.944 121.223 0.017 0.000 2.286 115 L HA 0.398 4.738 4.340 0.000 0.000 0.203 115 L C 0.642 177.574 176.870 0.104 0.000 1.068 115 L CA 1.492 56.384 54.840 0.087 0.000 0.811 115 L CB 0.237 42.334 42.059 0.062 0.000 0.989 115 L HN 0.825 nan 8.230 nan 0.000 0.467 116 N N -1.262 117.473 118.700 0.059 0.000 3.373 116 N HA 0.221 4.961 4.740 0.000 0.000 0.275 116 N C -1.521 174.007 175.510 0.030 0.000 1.489 116 N CA 0.403 53.489 53.050 0.060 0.000 0.872 116 N CB 1.600 40.145 38.487 0.096 0.000 1.555 116 N HN 0.110 nan 8.380 nan 0.000 0.500 117 S N -0.502 115.227 115.700 0.048 0.000 2.567 117 S HA 0.754 5.224 4.470 0.000 0.000 0.270 117 S C -1.831 172.818 174.600 0.081 0.000 1.152 117 S CA -0.798 57.387 58.200 -0.024 0.000 0.835 117 S CB 1.623 64.780 63.200 -0.072 0.000 1.115 117 S HN 0.624 nan 8.310 nan 0.000 0.459 118 Y N -1.280 119.033 120.300 0.020 0.000 2.597 118 Y HA 0.842 5.392 4.550 0.000 0.000 0.340 118 Y C -0.222 175.660 175.900 -0.031 0.000 1.097 118 Y CA -0.987 57.113 58.100 0.000 0.000 1.037 118 Y CB 0.957 39.360 38.460 -0.094 0.000 1.305 118 Y HN 0.838 nan 8.280 nan 0.000 0.463 119 S N 0.360 116.081 115.700 0.036 0.000 2.592 119 S HA 0.512 4.982 4.470 0.000 0.000 0.271 119 S C -0.016 174.530 174.600 -0.090 0.000 1.326 119 S CA 0.091 58.110 58.200 -0.302 0.000 1.024 119 S CB 0.649 63.708 63.200 -0.235 0.000 0.921 119 S HN 1.429 nan 8.310 nan 0.000 0.527 120 V N 0.714 120.584 119.914 -0.075 0.000 2.872 120 V HA 0.737 4.857 4.120 0.000 0.000 0.367 120 V C 0.502 176.903 176.094 0.513 0.000 1.343 120 V CA 0.152 62.539 62.300 0.144 0.000 1.219 120 V CB -0.704 31.169 31.823 0.083 0.000 1.308 120 V HN 1.432 nan 8.190 nan 0.000 0.610 121 G N 0.960 110.027 108.800 0.445 0.000 2.592 121 G HA2 0.292 4.252 3.960 0.000 0.000 0.684 121 G HA3 0.292 4.252 3.960 0.000 0.000 0.684 121 G C -0.891 174.299 174.900 0.483 0.000 1.291 121 G CA -0.057 45.340 45.100 0.495 0.000 0.891 121 G HN 1.768 nan 8.290 nan 0.000 0.544 122 Q N -0.881 119.198 119.800 0.465 0.000 2.518 122 Q HA 0.541 4.881 4.340 0.000 0.000 0.254 122 Q C -0.650 175.536 176.000 0.311 0.000 0.962 122 Q CA -0.204 55.800 55.803 0.335 0.000 0.982 122 Q CB 1.428 30.246 28.738 0.133 0.000 1.516 122 Q HN 0.866 nan 8.270 nan 0.000 0.426 123 D N 2.051 122.636 120.400 0.308 0.000 2.399 123 D HA 0.298 4.938 4.640 0.000 0.000 0.288 123 D C 1.208 177.572 176.300 0.106 0.000 1.197 123 D CA 0.151 54.295 54.000 0.239 0.000 1.081 123 D CB -0.324 40.653 40.800 0.295 0.000 1.139 123 D HN 0.608 nan 8.370 nan 0.000 0.554 124 G N -1.702 107.148 108.800 0.084 0.000 2.534 124 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 124 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 124 G C 1.184 176.090 174.900 0.011 0.000 1.128 124 G CA 0.681 45.809 45.100 0.047 0.000 0.784 124 G HN 0.603 nan 8.290 nan 0.000 0.542 125 R N -0.686 119.803 120.500 -0.018 0.000 2.541 125 R HA 0.294 4.634 4.340 0.000 0.000 0.332 125 R C 0.234 176.456 176.300 -0.130 0.000 0.951 125 R CA -0.254 55.813 56.100 -0.054 0.000 1.136 125 R CB 0.012 30.292 30.300 -0.035 0.000 1.449 125 R HN 0.456 nan 8.270 nan 0.000 0.531 126 Q N 0.579 120.244 119.800 -0.225 0.000 2.590 126 Q HA 0.506 4.846 4.340 0.000 0.000 0.295 126 Q C -1.680 174.018 176.000 -0.504 0.000 0.973 126 Q CA -1.261 54.300 55.803 -0.403 0.000 0.768 126 Q CB 1.870 30.250 28.738 -0.596 0.000 1.479 126 Q HN -0.027 nan 8.270 nan 0.000 0.419 127 K N 0.474 120.577 120.400 -0.495 0.000 2.422 127 K HA 0.534 4.854 4.320 0.000 0.000 0.251 127 K C -1.418 174.987 176.600 -0.326 0.000 0.933 127 K CA -0.653 55.467 56.287 -0.279 0.000 0.798 127 K CB 2.071 34.574 32.500 0.005 0.000 1.238 127 K HN 0.458 nan 8.250 nan 0.000 0.428 128 W N 1.530 122.831 121.300 0.001 0.000 2.632 128 W HA 0.321 4.981 4.660 0.000 0.000 0.328 128 W C -0.236 176.164 176.519 -0.199 0.000 1.044 128 W CA -0.453 56.832 57.345 -0.100 0.000 1.225 128 W CB 1.787 31.074 29.460 -0.288 0.000 1.396 128 W HN 0.629 nan 8.180 nan 0.000 0.499 129 H N 0.243 119.294 119.070 -0.032 0.000 2.851 129 H HA 0.272 4.828 4.556 0.000 0.000 0.372 129 H C -1.003 174.127 175.328 -0.331 0.000 1.158 129 H CA -0.693 55.245 56.048 -0.184 0.000 1.159 129 H CB 2.346 32.010 29.762 -0.162 0.000 1.757 129 H HN 0.231 nan 8.280 nan 0.000 0.546 130 E N 1.214 121.086 120.200 -0.547 0.000 2.191 130 E HA 0.488 4.838 4.350 0.000 0.000 0.278 130 E C -0.983 175.292 176.600 -0.541 0.000 0.972 130 E CA -0.728 55.313 56.400 -0.599 0.000 0.804 130 E CB 1.543 30.768 29.700 -0.792 0.000 1.110 130 E HN 0.209 nan 8.360 nan 0.000 0.394 131 V N 5.348 125.095 119.914 -0.277 0.000 2.417 131 V HA 0.332 4.452 4.120 0.000 0.000 0.291 131 V C -0.087 175.930 176.094 -0.128 0.000 1.024 131 V CA -0.650 61.545 62.300 -0.174 0.000 0.861 131 V CB 1.334 33.097 31.823 -0.098 0.000 0.985 131 V HN 0.625 nan 8.190 nan 0.000 0.436 132 I N 6.263 126.786 120.570 -0.077 0.000 2.352 132 I HA 0.360 4.530 4.170 0.000 0.000 0.290 132 I C -0.496 175.592 176.117 -0.048 0.000 1.036 132 I CA -0.012 61.264 61.300 -0.040 0.000 1.336 132 I CB 0.912 38.935 38.000 0.038 0.000 1.407 132 I HN 0.388 nan 8.210 nan 0.000 0.497 133 L N 7.216 128.386 121.223 -0.089 0.000 2.303 133 L HA 0.617 4.957 4.340 0.000 0.000 0.266 133 L C -0.537 176.269 176.870 -0.107 0.000 1.011 133 L CA -0.649 54.129 54.840 -0.105 0.000 0.818 133 L CB 1.926 43.887 42.059 -0.163 0.000 1.326 133 L HN 0.327 nan 8.230 nan 0.000 0.435 134 I N 0.512 121.019 120.570 -0.106 0.000 2.582 134 I HA 0.222 4.392 4.170 0.000 0.000 0.292 134 I C -0.901 175.159 176.117 -0.094 0.000 1.066 134 I CA -0.492 60.739 61.300 -0.116 0.000 1.053 134 I CB 1.815 39.718 38.000 -0.161 0.000 1.241 134 I HN 0.534 nan 8.210 nan 0.000 0.421 135 D N 8.640 128.995 120.400 -0.075 0.000 2.453 135 D HA 0.200 4.840 4.640 0.000 0.000 0.223 135 D C -1.455 174.831 176.300 -0.023 0.000 1.183 135 D CA -1.948 52.037 54.000 -0.024 0.000 0.933 135 D CB 1.191 42.007 40.800 0.026 0.000 1.038 135 D HN 0.235 nan 8.370 nan 0.000 0.513 136 P HA -0.085 nan 4.420 nan 0.000 0.236 136 P C 0.289 177.572 177.300 -0.027 0.000 1.172 136 P CA 0.540 63.601 63.100 -0.064 0.000 0.759 136 P CB 0.489 32.149 31.700 -0.067 0.000 0.843 137 N N -1.785 116.916 118.700 0.002 0.000 2.220 137 N HA -0.012 4.728 4.740 0.000 0.000 0.195 137 N C 0.492 176.005 175.510 0.004 0.000 1.123 137 N CA -0.034 53.016 53.050 -0.000 0.000 0.874 137 N CB -0.134 38.351 38.487 -0.004 0.000 0.995 137 N HN 0.288 nan 8.380 nan 0.000 0.498 138 H N 3.679 122.723 119.070 -0.043 0.000 2.646 138 H HA 0.116 4.672 4.556 0.000 0.000 0.325 138 H C -1.461 173.842 175.328 -0.041 0.000 1.075 138 H CA -1.239 54.785 56.048 -0.039 0.000 1.421 138 H CB 1.786 31.521 29.762 -0.044 0.000 1.461 138 H HN -0.018 nan 8.280 nan 0.000 0.525 139 P HA -0.120 nan 4.420 nan 0.000 0.222 139 P C 1.014 178.413 177.300 0.165 0.000 1.147 139 P CA 1.241 64.371 63.100 0.050 0.000 0.790 139 P CB 0.147 31.819 31.700 -0.046 0.000 0.780 140 A N -0.324 122.764 122.820 0.446 0.000 2.019 140 A HA -0.093 4.227 4.320 0.000 0.000 0.219 140 A C 2.262 179.865 177.584 0.031 0.000 1.164 140 A CA 1.128 53.263 52.037 0.164 0.000 0.644 140 A CB -1.222 17.748 19.000 -0.049 0.000 0.805 140 A HN 0.186 nan 8.150 nan 0.000 0.449 141 I N -1.688 118.909 120.570 0.045 0.000 2.927 141 I HA -0.118 4.052 4.170 0.000 0.000 0.268 141 I C 2.325 178.423 176.117 -0.031 0.000 1.153 141 I CA 0.438 61.716 61.300 -0.036 0.000 1.459 141 I CB -0.207 37.753 38.000 -0.066 0.000 1.149 141 I HN 0.299 nan 8.210 nan 0.000 0.443 142 Q N 0.874 120.675 119.800 0.001 0.000 2.439 142 Q HA -0.123 4.217 4.340 0.000 0.000 0.211 142 Q C 0.977 176.975 176.000 -0.004 0.000 0.978 142 Q CA 0.918 56.714 55.803 -0.011 0.000 0.897 142 Q CB 0.008 28.745 28.738 -0.002 0.000 0.956 142 Q HN 0.490 nan 8.270 nan 0.000 0.483 143 N N -0.026 118.676 118.700 0.003 0.000 2.171 143 N HA -0.014 4.726 4.740 0.000 0.000 0.212 143 N C -0.561 174.950 175.510 0.002 0.000 1.184 143 N CA 0.131 53.184 53.050 0.006 0.000 0.888 143 N CB 0.685 39.179 38.487 0.012 0.000 1.038 143 N HN 0.149 nan 8.380 nan 0.000 0.517 144 D N 1.455 121.848 120.400 -0.010 0.000 2.295 144 D HA 0.048 4.688 4.640 0.000 0.000 0.248 144 D C 0.341 176.645 176.300 0.006 0.000 1.154 144 D CA -0.063 53.930 54.000 -0.012 0.000 0.857 144 D CB 1.350 42.129 40.800 -0.036 0.000 1.117 144 D HN -0.044 nan 8.370 nan 0.000 0.468 145 D N 2.384 122.799 120.400 0.025 0.000 2.117 145 D HA -0.135 4.505 4.640 0.000 0.000 0.198 145 D C 0.458 176.815 176.300 0.095 0.000 0.982 145 D CA 0.910 54.942 54.000 0.053 0.000 0.828 145 D CB 0.242 41.069 40.800 0.045 0.000 0.967 145 D HN 0.570 nan 8.370 nan 0.000 0.464 146 D N 0.073 120.521 120.400 0.080 0.000 2.355 146 D HA 0.034 4.674 4.640 0.000 0.000 0.253 146 D C 1.405 177.811 176.300 0.178 0.000 1.187 146 D CA 0.277 54.353 54.000 0.127 0.000 0.900 146 D CB 0.439 41.285 40.800 0.077 0.000 0.915 146 D HN 0.320 nan 8.370 nan 0.000 0.516 147 L N -1.078 120.208 121.223 0.105 0.000 3.705 147 L HA -0.105 4.235 4.340 0.000 0.000 0.382 147 L C 1.972 178.600 176.870 -0.403 0.000 0.971 147 L CA 0.230 54.983 54.840 -0.144 0.000 1.566 147 L CB -0.194 41.774 42.059 -0.151 0.000 2.300 147 L HN -0.120 nan 8.230 nan 0.000 0.609 148 S N 1.120 116.735 115.700 -0.142 0.000 2.441 148 S HA -0.220 4.250 4.470 0.000 0.000 0.242 148 S C 1.736 176.260 174.600 -0.127 0.000 1.018 148 S CA 1.359 59.484 58.200 -0.125 0.000 0.988 148 S CB -0.774 62.416 63.200 -0.016 0.000 0.778 148 S HN 0.680 nan 8.310 nan 0.000 0.498 149 W N 1.307 122.609 121.300 0.005 0.000 2.350 149 W HA 0.017 4.677 4.660 0.000 0.000 0.289 149 W C 1.702 178.225 176.519 0.007 0.000 1.215 149 W CA 0.380 57.728 57.345 0.005 0.000 1.236 149 W CB -0.940 28.522 29.460 0.003 0.000 1.130 149 W HN 0.354 nan 8.180 nan 0.000 0.541 150 I N 1.178 121.140 120.570 -1.013 0.000 3.334 150 I HA -0.156 4.014 4.170 0.000 0.000 0.282 150 I C 1.336 177.248 176.117 -0.341 0.000 1.313 150 I CA 0.588 61.324 61.300 -0.940 0.000 1.396 150 I CB -0.162 36.972 38.000 -1.443 0.000 1.054 150 I HN -0.024 nan 8.210 nan 0.000 0.495 151 C N 0.975 120.154 119.300 -0.202 0.000 2.590 151 C HA 0.338 4.798 4.460 0.000 0.000 0.272 151 C C 1.671 176.648 174.990 -0.021 0.000 1.338 151 C CA -0.165 58.795 59.018 -0.096 0.000 1.746 151 C CB -1.189 26.506 27.740 -0.075 0.000 2.020 151 C HN 0.566 nan 8.230 nan 0.000 0.531 152 A N 1.612 124.447 122.820 0.025 0.000 2.587 152 A HA 0.031 4.351 4.320 0.000 0.000 0.233 152 A C 1.099 178.712 177.584 0.050 0.000 1.049 152 A CA 0.514 52.585 52.037 0.057 0.000 0.754 152 A CB 0.211 19.275 19.000 0.106 0.000 0.977 152 A HN 0.519 nan 8.150 nan 0.000 0.509 153 D N 1.402 121.827 120.400 0.042 0.000 2.123 153 D HA -0.189 4.451 4.640 0.000 0.000 0.196 153 D C 1.285 177.616 176.300 0.052 0.000 0.992 153 D CA 2.038 56.062 54.000 0.039 0.000 0.833 153 D CB -0.374 40.445 40.800 0.032 0.000 0.954 153 D HN 0.887 nan 8.370 nan 0.000 0.455 154 D N 0.098 120.533 120.400 0.060 0.000 2.403 154 D HA -0.146 4.494 4.640 0.000 0.000 0.227 154 D C 1.380 177.732 176.300 0.087 0.000 0.995 154 D CA 0.665 54.705 54.000 0.066 0.000 0.928 154 D CB -0.139 40.698 40.800 0.062 0.000 0.887 154 D HN 0.051 nan 8.370 nan 0.000 0.529 155 Q N -0.160 119.698 119.800 0.096 0.000 2.319 155 Q HA 0.305 4.645 4.340 0.000 0.000 0.202 155 Q C 0.385 176.439 176.000 0.090 0.000 0.896 155 Q CA 0.146 56.021 55.803 0.119 0.000 0.942 155 Q CB 0.560 29.383 28.738 0.142 0.000 1.083 155 Q HN 0.447 nan 8.270 nan 0.000 0.510 156 A N 1.782 124.648 122.820 0.077 0.000 2.511 156 A HA 0.047 4.367 4.320 0.000 0.000 0.242 156 A C 0.191 177.848 177.584 0.121 0.000 1.069 156 A CA 0.045 52.132 52.037 0.082 0.000 0.763 156 A CB 0.059 19.099 19.000 0.066 0.000 1.001 156 A HN 0.389 nan 8.150 nan 0.000 0.498 157 D N 0.358 120.861 120.400 0.171 0.000 2.737 157 D HA -0.228 4.412 4.640 0.000 0.000 0.233 157 D C 1.417 177.855 176.300 0.231 0.000 1.155 157 D CA 1.340 55.535 54.000 0.326 0.000 0.667 157 D CB -0.669 40.344 40.800 0.355 0.000 1.060 157 D HN 0.912 nan 8.370 nan 0.000 0.427 158 R N -0.531 120.032 120.500 0.105 0.000 2.105 158 R HA -0.108 4.232 4.340 0.000 0.000 0.239 158 R C 1.997 178.284 176.300 -0.022 0.000 1.135 158 R CA 1.295 57.433 56.100 0.062 0.000 0.967 158 R CB -0.663 29.685 30.300 0.080 0.000 0.861 158 R HN 0.270 nan 8.270 nan 0.000 0.442 159 V N 1.232 121.037 119.914 -0.180 0.000 2.515 159 V HA -0.164 3.956 4.120 0.000 0.000 0.250 159 V C 1.496 177.393 176.094 -0.328 0.000 1.058 159 V CA 1.497 63.601 62.300 -0.326 0.000 1.064 159 V CB -0.428 31.070 31.823 -0.541 0.000 0.675 159 V HN 0.334 nan 8.190 nan 0.000 0.461 160 F N 0.023 119.980 119.950 0.012 0.000 2.802 160 F HA 0.171 4.698 4.527 0.000 0.000 0.300 160 F C 2.153 177.957 175.800 0.006 0.000 1.168 160 F CA 0.441 58.443 58.000 0.005 0.000 1.433 160 F CB -0.131 38.871 39.000 0.003 0.000 1.115 160 F HN 0.045 nan 8.300 nan 0.000 0.582 161 R N -0.166 120.414 120.500 0.134 0.000 2.472 161 R HA 0.278 4.618 4.340 0.000 0.000 0.279 161 R C 1.302 177.629 176.300 0.045 0.000 0.953 161 R CA 0.445 56.600 56.100 0.091 0.000 1.088 161 R CB 0.554 30.908 30.300 0.091 0.000 1.197 161 R HN 0.249 nan 8.270 nan 0.000 0.536 162 G N 1.483 110.294 108.800 0.018 0.000 2.153 162 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 162 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 162 G C 0.664 175.564 174.900 -0.000 0.000 0.994 162 G CA 0.062 45.161 45.100 -0.001 0.000 0.698 162 G HN 0.294 nan 8.290 nan 0.000 0.521 163 L N 0.126 121.354 121.223 0.009 0.000 2.478 163 L HA 0.084 4.424 4.340 0.000 0.000 0.223 163 L C 2.104 178.984 176.870 0.015 0.000 1.140 163 L CA 0.919 55.769 54.840 0.018 0.000 0.842 163 L CB -0.578 41.507 42.059 0.044 0.000 0.953 163 L HN 0.421 nan 8.230 nan 0.000 0.452 164 T N -0.428 114.126 114.554 -0.001 0.000 2.663 164 T HA 0.082 4.432 4.350 0.000 0.000 0.325 164 T C 1.417 176.117 174.700 0.001 0.000 1.059 164 T CA 0.541 62.642 62.100 0.002 0.000 1.039 164 T CB 1.466 70.313 68.868 -0.036 0.000 0.996 164 T HN 0.338 nan 8.240 nan 0.000 0.539 165 G N 0.606 109.411 108.800 0.008 0.000 2.394 165 G HA2 0.061 4.021 3.960 0.000 0.000 0.214 165 G HA3 0.061 4.021 3.960 0.000 0.000 0.214 165 G C 1.802 176.701 174.900 -0.000 0.000 1.176 165 G CA 0.736 45.838 45.100 0.004 0.000 0.786 165 G HN 0.908 nan 8.290 nan 0.000 0.533 166 A N 0.746 123.565 122.820 -0.002 0.000 2.070 166 A HA 0.182 4.502 4.320 0.000 0.000 0.220 166 A C 2.524 180.098 177.584 -0.017 0.000 1.159 166 A CA 1.991 54.024 52.037 -0.007 0.000 0.656 166 A CB -0.709 18.279 19.000 -0.020 0.000 0.800 166 A HN 0.477 nan 8.150 nan 0.000 0.453 167 G N -0.531 108.256 108.800 -0.021 0.000 2.404 167 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 167 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 167 G C 1.710 176.603 174.900 -0.011 0.000 1.189 167 G CA 0.667 45.755 45.100 -0.021 0.000 0.789 167 G HN 0.521 nan 8.290 nan 0.000 0.533 168 R N 0.026 120.520 120.500 -0.010 0.000 2.127 168 R HA 0.014 4.354 4.340 0.000 0.000 0.238 168 R C 2.802 179.098 176.300 -0.006 0.000 1.134 168 R CA 1.106 57.201 56.100 -0.009 0.000 0.975 168 R CB -0.163 30.129 30.300 -0.013 0.000 0.865 168 R HN 0.279 nan 8.270 nan 0.000 0.447 169 R N -0.130 120.367 120.500 -0.004 0.000 2.062 169 R HA -0.076 4.264 4.340 0.000 0.000 0.229 169 R C 1.968 178.268 176.300 -0.000 0.000 1.128 169 R CA 1.546 57.646 56.100 -0.000 0.000 0.960 169 R CB -0.416 29.887 30.300 0.005 0.000 0.855 169 R HN 0.179 nan 8.270 nan 0.000 0.432 170 N N 1.046 119.744 118.700 -0.003 0.000 2.519 170 N HA -0.135 4.605 4.740 0.000 0.000 0.186 170 N C 0.997 176.505 175.510 -0.003 0.000 1.062 170 N CA 0.854 53.902 53.050 -0.004 0.000 0.910 170 N CB 0.167 38.648 38.487 -0.010 0.000 0.958 170 N HN 0.062 nan 8.380 nan 0.000 0.445 171 R N -0.809 119.689 120.500 -0.003 0.000 2.388 171 R HA 0.174 4.514 4.340 0.000 0.000 0.247 171 R C 0.658 176.958 176.300 -0.001 0.000 0.931 171 R CA 0.492 56.592 56.100 -0.001 0.000 1.082 171 R CB 0.069 30.368 30.300 -0.001 0.000 1.135 171 R HN 0.283 nan 8.270 nan 0.000 0.525 172 G N 1.305 110.105 108.800 -0.000 0.000 2.198 172 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 172 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 172 G C 0.449 175.349 174.900 -0.001 0.000 1.025 172 G CA -0.004 45.096 45.100 -0.000 0.000 0.769 172 G HN 0.355 nan 8.290 nan 0.000 0.507 173 L N 0.258 121.479 121.223 -0.003 0.000 2.628 173 L HA 0.143 4.483 4.340 0.000 0.000 0.229 173 L C 2.488 179.354 176.870 -0.006 0.000 1.137 173 L CA 0.563 55.399 54.840 -0.005 0.000 0.909 173 L CB -0.007 42.047 42.059 -0.008 0.000 1.137 173 L HN 0.297 nan 8.230 nan 0.000 0.470 174 S N 0.320 116.018 115.700 -0.004 0.000 2.363 174 S HA -0.085 4.385 4.470 0.000 0.000 0.218 174 S C 1.300 175.898 174.600 -0.004 0.000 1.035 174 S CA 1.068 59.266 58.200 -0.004 0.000 1.043 174 S CB -0.483 62.717 63.200 0.000 0.000 0.986 174 S HN 0.522 nan 8.310 nan 0.000 0.423 175 G N 0.601 109.400 108.800 -0.003 0.000 2.491 175 G HA2 0.219 4.179 3.960 0.000 0.000 0.238 175 G HA3 0.219 4.179 3.960 0.000 0.000 0.238 175 G C 0.197 175.094 174.900 -0.005 0.000 1.277 175 G CA -0.344 44.754 45.100 -0.003 0.000 0.851 175 G HN 0.390 nan 8.290 nan 0.000 0.573 176 K N 1.390 121.787 120.400 -0.005 0.000 2.358 176 K HA 0.186 4.507 4.320 0.000 0.000 0.200 176 K C 1.428 178.025 176.600 -0.005 0.000 1.030 176 K CA 0.334 56.617 56.287 -0.006 0.000 1.097 176 K CB 1.091 33.587 32.500 -0.008 0.000 0.862 176 K HN 0.529 nan 8.250 nan 0.000 0.534 177 G N 1.128 109.925 108.800 -0.004 0.000 3.356 177 G HA2 0.100 4.060 3.960 0.000 0.000 0.178 177 G HA3 0.100 4.060 3.960 0.000 0.000 0.178 177 G C -0.987 173.912 174.900 -0.002 0.000 1.175 177 G CA -0.469 44.629 45.100 -0.003 0.000 0.840 177 G HN -0.036 nan 8.290 nan 0.000 0.658 178 K N 0.679 121.078 120.400 -0.001 0.000 2.530 178 K HA 0.270 4.590 4.320 0.000 0.000 0.280 178 K C 1.120 177.719 176.600 -0.000 0.000 1.004 178 K CA 1.382 57.669 56.287 -0.001 0.000 1.071 178 K CB -0.086 32.414 32.500 -0.000 0.000 0.876 178 K HN 1.235 nan 8.250 nan 0.000 0.487 179 G N 1.991 110.791 108.800 -0.000 0.000 2.254 179 G HA2 -0.287 3.673 3.960 0.000 0.000 0.225 179 G HA3 -0.287 3.673 3.960 0.000 0.000 0.225 179 G C 0.284 175.184 174.900 -0.000 0.000 1.003 179 G CA 0.370 45.470 45.100 0.000 0.000 0.622 179 G HN 0.796 nan 8.290 nan 0.000 0.507 180 S N 0.317 116.017 115.700 -0.001 0.000 2.506 180 S HA 0.525 4.995 4.470 0.000 0.000 0.245 180 S C 1.043 175.642 174.600 -0.001 0.000 1.088 180 S CA 0.677 58.876 58.200 -0.001 0.000 1.099 180 S CB 0.850 64.048 63.200 -0.002 0.000 0.805 180 S HN 0.365 nan 8.310 nan 0.000 0.461 181 E N 2.163 122.363 120.200 -0.001 0.000 2.107 181 E HA 0.030 4.380 4.350 0.000 0.000 0.191 181 E C 1.398 177.998 176.600 -0.001 0.000 0.982 181 E CA 0.842 57.241 56.400 -0.001 0.000 0.809 181 E CB 0.029 29.729 29.700 -0.001 0.000 0.756 181 E HN 0.363 nan 8.360 nan 0.000 0.459 182 K N 0.239 120.639 120.400 -0.000 0.000 2.410 182 K HA 0.156 4.476 4.320 0.000 0.000 0.200 182 K C 1.241 177.841 176.600 0.000 0.000 1.023 182 K CA 0.730 57.017 56.287 -0.000 0.000 1.149 182 K CB 0.734 33.234 32.500 0.000 0.000 0.859 182 K HN 0.286 nan 8.250 nan 0.000 0.514 183 T N -2.639 111.915 114.554 -0.000 0.000 3.114 183 T HA 0.113 4.463 4.350 0.000 0.000 0.240 183 T C 1.069 175.768 174.700 -0.001 0.000 0.983 183 T CA -0.257 61.843 62.100 -0.000 0.000 1.151 183 T CB 0.339 69.206 68.868 -0.001 0.000 0.974 183 T HN 0.042 nan 8.240 nan 0.000 0.442 184 R N 2.721 123.220 120.500 -0.002 0.000 2.459 184 R HA 0.374 4.714 4.340 0.000 0.000 0.281 184 R C -1.837 174.462 176.300 -0.002 0.000 1.050 184 R CA -1.858 54.241 56.100 -0.003 0.000 1.055 184 R CB 1.099 31.397 30.300 -0.005 0.000 1.045 184 R HN 0.139 nan 8.270 nan 0.000 0.495 185 P HA 0.049 nan 4.420 nan 0.000 0.255 185 P C -0.753 176.547 177.300 -0.000 0.000 1.248 185 P CA 0.373 63.472 63.100 -0.002 0.000 0.807 185 P CB 0.549 32.248 31.700 -0.002 0.000 1.150 186 S N -1.410 114.291 115.700 0.001 0.000 2.580 186 S HA 0.225 4.695 4.470 0.000 0.000 0.281 186 S C 0.364 174.966 174.600 0.003 0.000 1.129 186 S CA -0.763 57.439 58.200 0.003 0.000 0.862 186 S CB 0.192 63.395 63.200 0.005 0.000 1.090 186 S HN -0.147 nan 8.310 nan 0.000 0.451 187 L N 2.500 123.725 121.223 0.004 0.000 2.027 187 L HA 0.068 4.408 4.340 0.000 0.000 0.206 187 L C 2.898 179.770 176.870 0.004 0.000 1.074 187 L CA 1.585 56.427 54.840 0.004 0.000 0.745 187 L CB -0.392 41.669 42.059 0.004 0.000 0.898 187 L HN 0.858 nan 8.230 nan 0.000 0.433 188 R N 0.129 120.632 120.500 0.006 0.000 2.096 188 R HA -0.176 4.164 4.340 0.000 0.000 0.235 188 R C 2.488 178.791 176.300 0.004 0.000 1.127 188 R CA 1.695 57.798 56.100 0.006 0.000 0.968 188 R CB -0.143 30.162 30.300 0.008 0.000 0.861 188 R HN 0.454 nan 8.270 nan 0.000 0.440 189 S N -0.121 115.581 115.700 0.004 0.000 2.453 189 S HA -0.009 4.461 4.470 0.000 0.000 0.231 189 S C 1.008 175.609 174.600 0.002 0.000 1.005 189 S CA 0.663 58.864 58.200 0.003 0.000 0.949 189 S CB -0.014 63.188 63.200 0.003 0.000 0.774 189 S HN 0.331 nan 8.310 nan 0.000 0.510 190 N N 1.608 120.309 118.700 0.002 0.000 2.295 190 N HA 0.229 4.969 4.740 0.000 0.000 0.221 190 N C 0.930 176.441 175.510 0.001 0.000 1.129 190 N CA 0.605 53.656 53.050 0.001 0.000 0.836 190 N CB 0.212 38.700 38.487 0.001 0.000 1.040 190 N HN 0.641 nan 8.380 nan 0.000 0.494 191 G N 0.948 109.749 108.800 0.002 0.000 2.305 191 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 191 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 191 G C 0.790 175.690 174.900 0.001 0.000 1.036 191 G CA 0.484 45.585 45.100 0.001 0.000 0.887 191 G HN 0.656 nan 8.290 nan 0.000 0.505 192 G N -0.788 108.013 108.800 0.002 0.000 2.386 192 G HA2 -0.233 3.727 3.960 0.000 0.000 0.295 192 G HA3 -0.233 3.727 3.960 0.000 0.000 0.295 192 G C 0.578 175.479 174.900 0.001 0.000 0.979 192 G CA 1.035 46.136 45.100 0.002 0.000 1.193 192 G HN 1.092 nan 8.290 nan 0.000 0.508 193 K N -0.138 120.263 120.400 0.001 0.000 2.478 193 K HA 0.347 4.667 4.320 0.000 0.000 0.205 193 K C 1.361 177.961 176.600 0.000 0.000 1.033 193 K CA 0.151 56.438 56.287 0.000 0.000 1.091 193 K CB 1.233 33.733 32.500 -0.000 0.000 0.844 193 K HN 0.454 nan 8.250 nan 0.000 0.507 194 G N 0.000 108.800 108.800 0.001 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 45.100 45.100 0.001 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925