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 1vqp_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 R N 0.874 121.426 120.500 0.087 0.000 2.590 2 R HA 0.420 4.760 4.340 0.000 0.000 0.274 2 R C 0.776 177.172 176.300 0.159 0.000 1.061 2 R CA 0.582 56.746 56.100 0.106 0.000 1.081 2 R CB 0.637 30.995 30.300 0.097 0.000 0.984 2 R HN 0.906 nan 8.270 nan 0.000 0.448 3 S N 1.247 117.041 115.700 0.156 0.000 2.603 3 S HA 0.215 4.685 4.470 0.000 0.000 0.268 3 S C 1.181 175.901 174.600 0.200 0.000 1.317 3 S CA -0.336 57.960 58.200 0.161 0.000 1.012 3 S CB 1.732 65.092 63.200 0.266 0.000 0.926 3 S HN 0.691 nan 8.310 nan 0.000 0.539 4 A N 0.973 123.787 122.820 -0.009 0.000 1.969 4 A HA 0.047 4.367 4.320 0.000 0.000 0.218 4 A C 1.743 179.383 177.584 0.094 0.000 1.169 4 A CA 1.020 53.044 52.037 -0.021 0.000 0.635 4 A CB -1.307 17.528 19.000 -0.274 0.000 0.810 4 A HN 0.928 nan 8.150 nan 0.000 0.445 5 Y N 1.332 121.723 120.300 0.151 0.000 2.151 5 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 5 Y C 3.068 179.032 175.900 0.107 0.000 1.166 5 Y CA 1.542 59.704 58.100 0.104 0.000 1.163 5 Y CB -0.454 38.039 38.460 0.055 0.000 0.974 5 Y HN 0.495 nan 8.280 nan 0.000 0.511 6 S N -0.695 115.152 115.700 0.246 0.000 2.440 6 S HA -0.258 4.212 4.470 0.000 0.000 0.238 6 S C 1.519 176.110 174.600 -0.016 0.000 1.010 6 S CA 1.324 59.563 58.200 0.066 0.000 0.972 6 S CB -0.967 62.204 63.200 -0.048 0.000 0.774 6 S HN 0.511 nan 8.310 nan 0.000 0.501 7 Y N 1.387 121.727 120.300 0.067 0.000 2.337 7 Y HA 0.273 4.823 4.550 0.000 0.000 0.293 7 Y C 2.203 178.157 175.900 0.091 0.000 1.123 7 Y CA 0.403 58.537 58.100 0.057 0.000 1.201 7 Y CB -0.388 38.087 38.460 0.026 0.000 1.011 7 Y HN 0.261 nan 8.280 nan 0.000 0.545 8 I N -0.445 120.282 120.570 0.262 0.000 2.286 8 I HA -0.257 3.913 4.170 0.000 0.000 0.245 8 I C 2.602 178.886 176.117 0.278 0.000 1.104 8 I CA 1.185 62.644 61.300 0.264 0.000 1.397 8 I CB -0.339 37.790 38.000 0.215 0.000 1.072 8 I HN 0.060 nan 8.210 nan 0.000 0.417 9 R N 1.121 121.728 120.500 0.178 0.000 2.080 9 R HA -0.254 4.086 4.340 0.000 0.000 0.236 9 R C 2.208 178.593 176.300 0.141 0.000 1.137 9 R CA 2.204 58.386 56.100 0.136 0.000 0.943 9 R CB -0.388 29.952 30.300 0.067 0.000 0.846 9 R HN 0.324 nan 8.270 nan 0.000 0.431 10 D N -0.365 120.079 120.400 0.073 0.000 2.178 10 D HA -0.137 4.503 4.640 0.000 0.000 0.201 10 D C 1.549 177.883 176.300 0.056 0.000 0.980 10 D CA 1.253 55.270 54.000 0.030 0.000 0.842 10 D CB 0.122 40.887 40.800 -0.059 0.000 0.948 10 D HN 0.433 nan 8.370 nan 0.000 0.472 11 A N 0.037 122.915 122.820 0.097 0.000 1.873 11 A HA -0.157 4.163 4.320 0.000 0.000 0.215 11 A C 1.791 179.344 177.584 -0.052 0.000 1.186 11 A CA 0.824 52.875 52.037 0.023 0.000 0.616 11 A CB -1.285 17.745 19.000 0.050 0.000 0.823 11 A HN 0.343 nan 8.150 nan 0.000 0.442 12 W N 0.893 122.209 121.300 0.026 0.000 3.096 12 W HA 0.127 4.787 4.660 -0.000 0.000 0.241 12 W C 1.684 178.219 176.519 0.026 0.000 1.316 12 W CA 0.698 58.061 57.345 0.031 0.000 1.520 12 W CB 0.011 29.488 29.460 0.029 0.000 1.128 12 W HN 0.497 nan 8.180 nan 0.000 0.707 13 E N -0.336 119.949 120.200 0.142 0.000 2.299 13 E HA -0.031 4.319 4.350 0.000 0.000 0.193 13 E C 0.376 177.007 176.600 0.050 0.000 0.998 13 E CA 0.590 57.050 56.400 0.099 0.000 0.851 13 E CB -0.001 29.735 29.700 0.060 0.000 0.795 13 E HN 0.141 nan 8.360 nan 0.000 0.492 14 N N 0.891 119.589 118.700 -0.004 0.000 2.733 14 N HA 0.088 4.828 4.740 0.000 0.000 0.271 14 N C -2.231 173.205 175.510 -0.123 0.000 1.720 14 N CA -0.839 52.187 53.050 -0.040 0.000 0.803 14 N CB 1.326 39.791 38.487 -0.037 0.000 1.208 14 N HN 0.024 nan 8.380 nan 0.000 0.498 15 P HA -0.099 nan 4.420 nan 0.000 0.224 15 P C 1.098 178.265 177.300 -0.221 0.000 1.142 15 P CA 0.981 63.874 63.100 -0.344 0.000 0.778 15 P CB 0.246 31.759 31.700 -0.312 0.000 0.764 16 G N -1.311 107.418 108.800 -0.118 0.000 3.189 16 G HA2 0.052 4.012 3.960 0.000 0.000 0.225 16 G HA3 0.052 4.012 3.960 0.000 0.000 0.225 16 G C -0.009 174.843 174.900 -0.079 0.000 1.159 16 G CA -0.064 44.989 45.100 -0.078 0.000 0.763 16 G HN 0.186 nan 8.290 nan 0.000 0.549 17 D N -0.652 119.690 120.400 -0.096 0.000 2.490 17 D HA 0.526 5.166 4.640 0.000 0.000 0.232 17 D C 0.873 177.117 176.300 -0.094 0.000 1.053 17 D CA 0.607 54.559 54.000 -0.081 0.000 0.914 17 D CB 1.928 42.692 40.800 -0.060 0.000 1.431 17 D HN 0.269 nan 8.370 nan 0.000 0.483 18 G N 0.736 109.491 108.800 -0.076 0.000 2.601 18 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 18 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 18 G C 0.794 175.646 174.900 -0.081 0.000 1.294 18 G CA 0.407 45.465 45.100 -0.070 0.000 0.912 18 G HN 0.538 nan 8.290 nan 0.000 0.574 19 Q N -0.925 118.834 119.800 -0.068 0.000 2.084 19 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 19 Q C 2.800 178.746 176.000 -0.089 0.000 0.978 19 Q CA 1.617 57.382 55.803 -0.064 0.000 0.844 19 Q CB -0.163 28.551 28.738 -0.040 0.000 0.898 19 Q HN 0.520 nan 8.270 nan 0.000 0.426 20 L N 0.960 122.103 121.223 -0.132 0.000 2.081 20 L HA -0.200 4.140 4.340 0.000 0.000 0.212 20 L C 2.134 178.879 176.870 -0.209 0.000 1.080 20 L CA 2.039 56.746 54.840 -0.222 0.000 0.754 20 L CB -0.896 40.926 42.059 -0.395 0.000 0.893 20 L HN 0.151 nan 8.230 nan 0.000 0.433 21 A N -0.808 121.916 122.820 -0.161 0.000 1.865 21 A HA -0.297 4.023 4.320 0.000 0.000 0.217 21 A C 2.346 179.894 177.584 -0.061 0.000 1.191 21 A CA 1.896 53.863 52.037 -0.117 0.000 0.623 21 A CB -0.806 18.133 19.000 -0.101 0.000 0.826 21 A HN 0.591 nan 8.150 nan 0.000 0.444 22 E N -0.402 119.760 120.200 -0.064 0.000 2.110 22 E HA -0.156 4.194 4.350 0.000 0.000 0.193 22 E C 1.980 178.608 176.600 0.047 0.000 0.988 22 E CA 0.934 57.322 56.400 -0.018 0.000 0.804 22 E CB -0.197 29.468 29.700 -0.060 0.000 0.745 22 E HN 0.611 nan 8.360 nan 0.000 0.458 23 L N 0.565 121.773 121.223 -0.026 0.000 1.989 23 L HA -0.254 4.086 4.340 0.000 0.000 0.211 23 L C 2.788 179.587 176.870 -0.118 0.000 1.071 23 L CA 1.214 56.024 54.840 -0.050 0.000 0.749 23 L CB -0.407 41.618 42.059 -0.056 0.000 0.890 23 L HN 0.268 nan 8.230 nan 0.000 0.431 24 Q N -1.044 118.668 119.800 -0.148 0.000 2.061 24 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 24 Q C 1.852 177.730 176.000 -0.204 0.000 0.984 24 Q CA 2.101 57.758 55.803 -0.243 0.000 0.846 24 Q CB -0.705 27.927 28.738 -0.177 0.000 0.902 24 Q HN 0.613 nan 8.270 nan 0.000 0.421 25 W N 1.837 123.007 121.300 -0.217 0.000 2.325 25 W HA -0.239 4.421 4.660 -0.000 0.000 0.299 25 W C 2.035 178.440 176.519 -0.191 0.000 1.215 25 W CA 1.902 59.147 57.345 -0.167 0.000 1.244 25 W CB -0.002 29.388 29.460 -0.116 0.000 1.140 25 W HN 0.239 nan 8.180 nan 0.000 0.523 26 Q N -0.423 119.360 119.800 -0.028 0.000 2.033 26 Q HA -0.131 4.209 4.340 0.000 0.000 0.196 26 Q C 2.366 178.128 176.000 -0.396 0.000 0.970 26 Q CA 1.570 57.255 55.803 -0.198 0.000 0.828 26 Q CB -0.350 28.388 28.738 0.001 0.000 0.895 26 Q HN 0.260 nan 8.270 nan 0.000 0.440 27 R N 0.656 120.869 120.500 -0.479 0.000 2.080 27 R HA -0.176 4.164 4.340 0.000 0.000 0.236 27 R C 2.284 177.911 176.300 -1.122 0.000 1.137 27 R CA 1.660 57.273 56.100 -0.811 0.000 0.943 27 R CB -0.261 29.375 30.300 -1.108 0.000 0.846 27 R HN 0.349 nan 8.270 nan 0.000 0.431 28 Q N 0.506 119.654 119.800 -1.087 0.000 2.248 28 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 28 Q C 2.072 177.823 176.000 -0.415 0.000 0.984 28 Q CA 1.432 56.731 55.803 -0.839 0.000 0.875 28 Q CB -0.130 28.309 28.738 -0.498 0.000 0.910 28 Q HN 0.529 nan 8.270 nan 0.000 0.433 29 Q N 0.522 120.063 119.800 -0.431 0.000 2.124 29 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 29 Q C 1.712 177.615 176.000 -0.161 0.000 0.977 29 Q CA 1.226 56.854 55.803 -0.292 0.000 0.850 29 Q CB 0.050 28.556 28.738 -0.386 0.000 0.901 29 Q HN 0.471 nan 8.270 nan 0.000 0.429 30 E N -0.432 119.656 120.200 -0.187 0.000 2.076 30 E HA -0.140 4.210 4.350 0.000 0.000 0.190 30 E C 1.705 178.380 176.600 0.125 0.000 0.979 30 E CA 0.587 56.966 56.400 -0.035 0.000 0.807 30 E CB 0.005 29.689 29.700 -0.028 0.000 0.761 30 E HN 0.383 nan 8.360 nan 0.000 0.454 31 W N 1.431 122.619 121.300 -0.186 0.000 2.338 31 W HA -0.124 4.536 4.660 -0.000 0.000 0.304 31 W C 2.083 178.656 176.519 0.089 0.000 1.212 31 W CA 0.757 57.989 57.345 -0.188 0.000 1.264 31 W CB -0.858 28.158 29.460 -0.741 0.000 1.142 31 W HN 0.046 nan 8.180 nan 0.000 0.512 32 R N -0.012 120.703 120.500 0.359 0.000 2.249 32 R HA -0.130 4.210 4.340 0.000 0.000 0.230 32 R C 1.356 177.780 176.300 0.208 0.000 1.121 32 R CA 1.225 57.537 56.100 0.353 0.000 0.997 32 R CB -0.383 30.061 30.300 0.241 0.000 0.867 32 R HN 0.163 nan 8.270 nan 0.000 0.465 33 N N 0.433 119.225 118.700 0.153 0.000 2.280 33 N HA 0.009 4.749 4.740 0.000 0.000 0.192 33 N C -0.186 175.387 175.510 0.104 0.000 1.109 33 N CA 0.386 53.497 53.050 0.101 0.000 0.855 33 N CB 0.479 39.001 38.487 0.060 0.000 0.974 33 N HN 0.371 nan 8.380 nan 0.000 0.482 34 E N -0.081 120.203 120.200 0.142 0.000 2.330 34 E HA 0.450 4.800 4.350 0.000 0.000 0.256 34 E C 0.666 177.330 176.600 0.106 0.000 1.146 34 E CA -0.805 55.661 56.400 0.110 0.000 0.945 34 E CB 0.875 30.637 29.700 0.103 0.000 1.182 34 E HN 0.011 nan 8.360 nan 0.000 0.480 35 G N -0.485 108.357 108.800 0.071 0.000 2.535 35 G HA2 0.277 4.237 3.960 0.000 0.000 0.282 35 G HA3 0.277 4.237 3.960 0.000 0.000 0.282 35 G C 0.721 175.659 174.900 0.063 0.000 1.350 35 G CA 0.153 45.285 45.100 0.055 0.000 1.039 35 G HN 0.498 nan 8.290 nan 0.000 0.509 36 A N -1.619 121.223 122.820 0.035 0.000 1.902 36 A HA 0.242 4.562 4.320 0.000 0.000 0.217 36 A C 0.830 178.431 177.584 0.028 0.000 1.181 36 A CA 1.381 53.434 52.037 0.026 0.000 0.623 36 A CB -0.259 18.742 19.000 0.003 0.000 0.818 36 A HN 0.687 nan 8.150 nan 0.000 0.443 37 V N 1.286 121.210 119.914 0.016 0.000 2.482 37 V HA 0.386 4.507 4.120 0.000 0.000 0.295 37 V C -1.380 174.732 176.094 0.030 0.000 1.026 37 V CA -0.795 61.520 62.300 0.026 0.000 0.856 37 V CB 1.621 33.450 31.823 0.008 0.000 1.001 37 V HN 0.326 nan 8.190 nan 0.000 0.424 38 E N 3.590 123.811 120.200 0.035 0.000 2.185 38 E HA 0.377 4.727 4.350 0.000 0.000 0.261 38 E C -0.328 176.310 176.600 0.064 0.000 0.879 38 E CA -0.730 55.690 56.400 0.034 0.000 0.756 38 E CB 2.522 32.214 29.700 -0.013 0.000 1.152 38 E HN 0.626 nan 8.360 nan 0.000 0.416 39 R N 3.724 124.305 120.500 0.135 0.000 2.491 39 R HA 0.311 4.651 4.340 0.000 0.000 0.283 39 R C 0.105 176.435 176.300 0.050 0.000 1.072 39 R CA -0.065 56.119 56.100 0.139 0.000 1.048 39 R CB 0.269 30.699 30.300 0.218 0.000 0.983 39 R HN 0.596 nan 8.270 nan 0.000 0.450 40 I N 0.353 120.930 120.570 0.012 0.000 2.545 40 I HA 0.314 4.484 4.170 0.000 0.000 0.292 40 I C 0.236 176.362 176.117 0.015 0.000 1.040 40 I CA -0.901 60.402 61.300 0.005 0.000 1.068 40 I CB 2.462 40.447 38.000 -0.025 0.000 1.251 40 I HN 0.686 nan 8.210 nan 0.000 0.424 41 E N 3.000 123.218 120.200 0.030 0.000 2.153 41 E HA 0.009 4.359 4.350 0.000 0.000 0.194 41 E C -0.055 176.580 176.600 0.057 0.000 0.988 41 E CA 0.979 57.404 56.400 0.042 0.000 0.811 41 E CB 0.322 30.048 29.700 0.043 0.000 0.746 41 E HN 0.457 nan 8.360 nan 0.000 0.466 42 R N 0.366 120.889 120.500 0.038 0.000 2.621 42 R HA 0.333 4.673 4.340 0.000 0.000 0.284 42 R C -2.768 173.509 176.300 -0.038 0.000 0.998 42 R CA -2.218 53.895 56.100 0.022 0.000 0.895 42 R CB 1.345 31.672 30.300 0.045 0.000 1.195 42 R HN -0.105 nan 8.270 nan 0.000 0.450 43 P HA 0.054 nan 4.420 nan 0.000 0.266 43 P C 0.456 177.727 177.300 -0.048 0.000 1.195 43 P CA 0.214 63.229 63.100 -0.143 0.000 0.768 43 P CB 0.640 32.108 31.700 -0.387 0.000 0.838 44 T N 1.853 116.423 114.554 0.027 0.000 2.985 44 T HA -0.019 4.331 4.350 0.000 0.000 0.266 44 T C 0.683 175.360 174.700 -0.039 0.000 1.076 44 T CA 1.079 63.222 62.100 0.072 0.000 1.135 44 T CB -0.119 68.855 68.868 0.178 0.000 0.890 44 T HN 0.342 nan 8.240 nan 0.000 0.480 45 R N 1.213 121.573 120.500 -0.233 0.000 2.587 45 R HA 0.392 4.732 4.340 0.000 0.000 0.283 45 R C 0.850 176.902 176.300 -0.413 0.000 1.472 45 R CA -0.222 55.598 56.100 -0.467 0.000 1.578 45 R CB 0.348 30.088 30.300 -0.934 0.000 1.130 45 R HN 0.188 nan 8.270 nan 0.000 0.602 46 L N 1.976 123.085 121.223 -0.190 0.000 2.021 46 L HA -0.312 4.028 4.340 0.000 0.000 0.215 46 L C 2.030 178.809 176.870 -0.151 0.000 1.074 46 L CA 2.204 56.962 54.840 -0.136 0.000 0.760 46 L CB -0.146 41.958 42.059 0.075 0.000 0.889 46 L HN 0.661 nan 8.230 nan 0.000 0.433 47 D N -0.288 120.069 120.400 -0.072 0.000 2.104 47 D HA -0.318 4.322 4.640 0.000 0.000 0.194 47 D C 1.971 178.137 176.300 -0.224 0.000 0.994 47 D CA 1.652 55.588 54.000 -0.107 0.000 0.830 47 D CB -0.260 40.549 40.800 0.015 0.000 0.959 47 D HN 0.166 nan 8.370 nan 0.000 0.452 48 K N 1.223 121.414 120.400 -0.348 0.000 2.025 48 K HA 0.008 4.328 4.320 0.000 0.000 0.207 48 K C 2.237 178.602 176.600 -0.393 0.000 1.049 48 K CA 1.800 57.823 56.287 -0.440 0.000 0.933 48 K CB -0.746 31.284 32.500 -0.785 0.000 0.714 48 K HN 0.170 nan 8.250 nan 0.000 0.438 49 A N 1.088 123.623 122.820 -0.476 0.000 1.851 49 A HA -0.214 4.106 4.320 0.000 0.000 0.216 49 A C 2.168 179.744 177.584 -0.014 0.000 1.195 49 A CA 2.045 53.956 52.037 -0.211 0.000 0.622 49 A CB -0.660 18.098 19.000 -0.404 0.000 0.831 49 A HN 0.379 nan 8.150 nan 0.000 0.444 50 R N -0.710 119.774 120.500 -0.027 0.000 2.105 50 R HA -0.124 4.216 4.340 0.000 0.000 0.239 50 R C 2.607 178.884 176.300 -0.039 0.000 1.135 50 R CA 1.465 57.582 56.100 0.028 0.000 0.967 50 R CB -0.519 29.706 30.300 -0.125 0.000 0.861 50 R HN 0.552 nan 8.270 nan 0.000 0.442 51 S N 0.777 116.419 115.700 -0.097 0.000 2.382 51 S HA -0.159 4.311 4.470 0.000 0.000 0.228 51 S C 1.672 176.259 174.600 -0.022 0.000 1.027 51 S CA 1.261 59.416 58.200 -0.075 0.000 0.991 51 S CB 0.048 63.191 63.200 -0.095 0.000 0.823 51 S HN 0.363 nan 8.310 nan 0.000 0.469 52 Q N -0.729 119.073 119.800 0.002 0.000 2.403 52 Q HA 0.242 4.582 4.340 0.000 0.000 0.203 52 Q C 1.280 177.333 176.000 0.088 0.000 0.932 52 Q CA 0.474 56.307 55.803 0.052 0.000 0.945 52 Q CB 0.455 29.244 28.738 0.085 0.000 1.045 52 Q HN 0.694 nan 8.270 nan 0.000 0.511 53 G N 0.412 109.263 108.800 0.085 0.000 2.205 53 G HA2 -0.282 3.678 3.960 0.000 0.000 0.180 53 G HA3 -0.282 3.678 3.960 0.000 0.000 0.180 53 G C -0.227 174.731 174.900 0.097 0.000 1.004 53 G CA -0.356 44.803 45.100 0.098 0.000 0.670 53 G HN 0.395 nan 8.290 nan 0.000 0.496 54 Y N 2.134 122.427 120.300 -0.011 0.000 2.550 54 Y HA 0.527 5.077 4.550 0.000 0.000 0.343 54 Y C 0.412 176.291 175.900 -0.036 0.000 1.245 54 Y CA 0.664 58.750 58.100 -0.023 0.000 1.462 54 Y CB 0.536 38.987 38.460 -0.016 0.000 1.340 54 Y HN 0.167 nan 8.280 nan 0.000 0.604 55 K N 3.213 123.063 120.400 -0.918 0.000 2.527 55 K HA 0.615 4.935 4.320 0.000 0.000 0.260 55 K C -1.577 174.437 176.600 -0.976 0.000 0.937 55 K CA -0.889 54.978 56.287 -0.700 0.000 0.826 55 K CB 1.965 34.265 32.500 -0.334 0.000 1.359 55 K HN 0.670 nan 8.250 nan 0.000 0.434 56 A N 3.001 125.508 122.820 -0.521 0.000 2.807 56 A HA 0.252 4.572 4.320 0.000 0.000 0.307 56 A C -0.332 177.122 177.584 -0.217 0.000 1.532 56 A CA 0.377 52.237 52.037 -0.295 0.000 1.215 56 A CB -0.349 18.611 19.000 -0.068 0.000 1.127 56 A HN 0.626 nan 8.150 nan 0.000 0.543 57 K N 1.343 121.591 120.400 -0.253 0.000 2.555 57 K HA 0.332 4.652 4.320 0.000 0.000 0.279 57 K C -0.891 175.575 176.600 -0.223 0.000 0.986 57 K CA -0.675 55.490 56.287 -0.202 0.000 0.880 57 K CB 1.220 33.598 32.500 -0.204 0.000 1.474 57 K HN 0.640 nan 8.250 nan 0.000 0.433 58 Q N 0.333 119.979 119.800 -0.256 0.000 2.311 58 Q HA 0.263 4.603 4.340 0.000 0.000 0.272 58 Q C 0.578 176.284 176.000 -0.490 0.000 1.012 58 Q CA 1.266 56.835 55.803 -0.390 0.000 0.891 58 Q CB 0.815 29.225 28.738 -0.546 0.000 1.201 58 Q HN 0.926 nan 8.270 nan 0.000 0.391 59 G N 1.237 109.816 108.800 -0.368 0.000 2.176 59 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 59 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 59 G C -0.124 174.666 174.900 -0.184 0.000 0.986 59 G CA -0.230 44.721 45.100 -0.249 0.000 0.643 59 G HN 0.476 nan 8.290 nan 0.000 0.522 60 V N 1.472 121.273 119.914 -0.188 0.000 2.370 60 V HA 0.756 4.876 4.120 0.000 0.000 0.283 60 V C -0.050 175.980 176.094 -0.106 0.000 1.023 60 V CA -0.607 61.598 62.300 -0.158 0.000 0.857 60 V CB 1.407 33.092 31.823 -0.229 0.000 0.985 60 V HN 0.273 nan 8.190 nan 0.000 0.443 61 I N 5.052 125.552 120.570 -0.117 0.000 2.689 61 I HA 0.627 4.797 4.170 0.000 0.000 0.299 61 I C -0.369 175.671 176.117 -0.128 0.000 1.059 61 I CA -0.533 60.676 61.300 -0.152 0.000 1.055 61 I CB 2.327 40.123 38.000 -0.340 0.000 1.243 61 I HN 0.279 nan 8.210 nan 0.000 0.425 62 V N 3.849 123.703 119.914 -0.100 0.000 2.588 62 V HA 0.925 5.045 4.120 0.000 0.000 0.304 62 V C -0.456 175.567 176.094 -0.118 0.000 1.042 62 V CA -0.661 61.582 62.300 -0.095 0.000 0.877 62 V CB 1.571 33.367 31.823 -0.045 0.000 0.996 62 V HN 0.863 nan 8.190 nan 0.000 0.425 63 A N 4.380 127.125 122.820 -0.124 0.000 2.422 63 A HA 0.830 5.150 4.320 0.000 0.000 0.302 63 A C -0.647 176.884 177.584 -0.088 0.000 1.041 63 A CA -0.792 51.217 52.037 -0.046 0.000 0.708 63 A CB 1.633 20.692 19.000 0.098 0.000 1.257 63 A HN 0.811 nan 8.150 nan 0.000 0.414 64 R N 1.915 122.350 120.500 -0.108 0.000 2.312 64 R HA 0.640 4.980 4.340 0.000 0.000 0.311 64 R C -1.501 174.766 176.300 -0.056 0.000 1.004 64 R CA -0.186 55.811 56.100 -0.171 0.000 0.902 64 R CB 1.008 31.084 30.300 -0.374 0.000 1.073 64 R HN 0.492 nan 8.270 nan 0.000 0.457 65 V N 3.359 123.273 119.914 -0.001 0.000 2.604 65 V HA 0.367 4.487 4.120 0.000 0.000 0.305 65 V C -0.417 175.718 176.094 0.069 0.000 1.043 65 V CA -0.783 61.542 62.300 0.042 0.000 0.888 65 V CB 1.932 33.767 31.823 0.020 0.000 0.995 65 V HN 0.966 nan 8.190 nan 0.000 0.429 66 S N 3.386 119.092 115.700 0.010 0.000 2.501 66 S HA 0.906 5.376 4.470 0.000 0.000 0.301 66 S C -0.933 173.565 174.600 -0.170 0.000 1.096 66 S CA -0.635 57.430 58.200 -0.225 0.000 1.063 66 S CB 1.891 64.886 63.200 -0.341 0.000 1.042 66 S HN 0.497 nan 8.310 nan 0.000 0.494 67 V N 2.981 122.768 119.914 -0.212 0.000 2.925 67 V HA 0.589 4.709 4.120 0.000 0.000 0.311 67 V C -0.111 175.890 176.094 -0.155 0.000 1.104 67 V CA -1.150 61.073 62.300 -0.127 0.000 0.954 67 V CB 2.104 33.890 31.823 -0.062 0.000 1.022 67 V HN 1.107 nan 8.190 nan 0.000 0.427 68 R N 2.924 123.360 120.500 -0.107 0.000 2.623 68 R HA 0.232 4.572 4.340 0.000 0.000 0.271 68 R C -0.451 175.805 176.300 -0.073 0.000 1.043 68 R CA 0.013 56.056 56.100 -0.094 0.000 1.083 68 R CB 0.041 30.306 30.300 -0.059 0.000 0.974 68 R HN 0.682 nan 8.270 nan 0.000 0.436 69 K N 1.137 121.495 120.400 -0.071 0.000 2.107 69 K HA 0.488 4.808 4.320 0.000 0.000 0.251 69 K C 0.204 176.791 176.600 -0.022 0.000 1.012 69 K CA 0.516 56.779 56.287 -0.041 0.000 0.920 69 K CB 0.679 33.157 32.500 -0.036 0.000 1.033 69 K HN 0.941 nan 8.250 nan 0.000 0.478 70 G N 0.178 108.974 108.800 -0.008 0.000 2.549 70 G HA2 -0.205 3.755 3.960 0.000 0.000 0.404 70 G HA3 -0.205 3.755 3.960 0.000 0.000 0.404 70 G C -0.213 174.687 174.900 -0.001 0.000 1.292 70 G CA -0.360 44.739 45.100 -0.002 0.000 0.935 70 G HN 0.711 nan 8.290 nan 0.000 0.512 71 S N -0.120 115.581 115.700 0.002 0.000 2.625 71 S HA 0.741 5.211 4.470 0.000 0.000 0.258 71 S C 1.114 175.714 174.600 0.001 0.000 1.256 71 S CA 0.815 59.017 58.200 0.003 0.000 0.983 71 S CB 0.669 63.872 63.200 0.006 0.000 1.032 71 S HN 2.470 nan 8.310 nan 0.000 0.572 72 A N 0.272 123.093 122.820 0.003 0.000 2.511 72 A HA 0.441 4.761 4.320 0.000 0.000 0.242 72 A C 0.175 177.760 177.584 0.002 0.000 1.069 72 A CA -0.344 51.695 52.037 0.003 0.000 0.763 72 A CB -0.363 18.641 19.000 0.006 0.000 1.001 72 A HN 0.646 nan 8.150 nan 0.000 0.498 73 R N 1.536 122.036 120.500 0.000 0.000 2.825 73 R HA 0.245 4.585 4.340 0.000 0.000 0.261 73 R C -0.025 176.276 176.300 0.002 0.000 1.341 73 R CA 0.278 56.378 56.100 -0.001 0.000 1.353 73 R CB 0.054 30.352 30.300 -0.004 0.000 1.191 73 R HN 0.697 nan 8.270 nan 0.000 0.590 74 K N 1.442 121.845 120.400 0.005 0.000 2.156 74 K HA 0.416 4.736 4.320 0.000 0.000 0.254 74 K C -0.445 176.159 176.600 0.007 0.000 0.950 74 K CA -0.803 55.489 56.287 0.009 0.000 0.849 74 K CB 1.159 33.667 32.500 0.015 0.000 1.100 74 K HN 0.333 nan 8.250 nan 0.000 0.434 75 R N 2.683 123.187 120.500 0.007 0.000 2.349 75 R HA 0.217 4.557 4.340 0.000 0.000 0.299 75 R C 0.070 176.371 176.300 0.003 0.000 1.027 75 R CA -0.707 55.392 56.100 -0.002 0.000 0.958 75 R CB 1.138 31.435 30.300 -0.005 0.000 1.047 75 R HN 0.513 nan 8.270 nan 0.000 0.468 76 R N 3.254 123.741 120.500 -0.021 0.000 2.590 76 R HA -0.033 4.307 4.340 0.000 0.000 0.274 76 R C 0.294 176.539 176.300 -0.091 0.000 1.061 76 R CA -0.365 55.709 56.100 -0.044 0.000 1.081 76 R CB 0.498 30.728 30.300 -0.116 0.000 0.984 76 R HN 0.708 nan 8.270 nan 0.000 0.448 77 H N 3.146 122.216 119.070 -0.000 0.000 3.125 77 H HA -0.044 4.512 4.556 0.000 0.000 0.310 77 H C -0.566 174.761 175.328 -0.000 0.000 0.980 77 H CA 0.535 56.583 56.048 -0.000 0.000 1.422 77 H CB 0.527 30.289 29.762 0.000 0.000 1.432 77 H HN 0.590 nan 8.280 nan 0.000 0.577 78 K N 2.178 122.578 120.400 0.000 0.000 2.387 78 K HA 0.347 4.667 4.320 0.000 0.000 0.198 78 K C 0.172 176.792 176.600 0.034 0.000 1.022 78 K CA 0.288 56.558 56.287 -0.029 0.000 1.128 78 K CB 0.685 33.173 32.500 -0.020 0.000 0.853 78 K HN 0.712 nan 8.250 nan 0.000 0.523 79 A N 0.119 123.008 122.820 0.115 0.000 2.504 79 A HA 0.662 4.982 4.320 0.000 0.000 0.285 79 A C -0.424 177.258 177.584 0.163 0.000 1.261 79 A CA -0.611 51.490 52.037 0.107 0.000 0.741 79 A CB 0.491 19.529 19.000 0.063 0.000 1.327 79 A HN 0.131 nan 8.150 nan 0.000 0.441 80 G N -0.282 108.567 108.800 0.081 0.000 2.340 80 G HA2 0.485 4.445 3.960 0.000 0.000 0.245 80 G HA3 0.485 4.445 3.960 0.000 0.000 0.245 80 G C -0.309 174.576 174.900 -0.025 0.000 1.294 80 G CA 0.206 45.330 45.100 0.040 0.000 0.896 80 G HN 0.617 nan 8.290 nan 0.000 0.522 81 R N -0.161 120.269 120.500 -0.115 0.000 2.626 81 R HA 0.336 4.676 4.340 0.000 0.000 0.274 81 R C 0.151 176.356 176.300 -0.158 0.000 1.031 81 R CA -0.872 55.114 56.100 -0.189 0.000 0.898 81 R CB 1.475 31.529 30.300 -0.410 0.000 1.222 81 R HN 0.806 nan 8.270 nan 0.000 0.455 82 R N 0.944 121.380 120.500 -0.108 0.000 2.539 82 R HA 0.201 4.541 4.340 0.000 0.000 0.275 82 R C 0.677 176.921 176.300 -0.093 0.000 1.077 82 R CA 0.253 56.307 56.100 -0.077 0.000 1.097 82 R CB 0.803 31.073 30.300 -0.049 0.000 1.018 82 R HN 0.826 nan 8.270 nan 0.000 0.483 83 S N 1.319 116.979 115.700 -0.066 0.000 2.409 83 S HA -0.287 4.183 4.470 0.000 0.000 0.237 83 S C 1.687 176.255 174.600 -0.054 0.000 1.060 83 S CA 1.433 59.600 58.200 -0.056 0.000 1.052 83 S CB -0.286 62.896 63.200 -0.029 0.000 0.871 83 S HN 0.700 nan 8.310 nan 0.000 0.465 84 K N 1.248 121.620 120.400 -0.047 0.000 2.063 84 K HA -0.015 4.305 4.320 0.000 0.000 0.208 84 K C 1.236 177.810 176.600 -0.044 0.000 1.048 84 K CA 1.099 57.364 56.287 -0.036 0.000 0.928 84 K CB -0.244 32.239 32.500 -0.029 0.000 0.713 84 K HN 0.379 nan 8.250 nan 0.000 0.442 85 R N 0.759 121.216 120.500 -0.072 0.000 2.702 85 R HA 0.137 4.477 4.340 0.000 0.000 0.314 85 R C 0.838 177.057 176.300 -0.134 0.000 1.152 85 R CA 0.093 56.145 56.100 -0.079 0.000 1.097 85 R CB 0.278 30.533 30.300 -0.075 0.000 1.343 85 R HN 0.327 nan 8.270 nan 0.000 0.575 86 Q N -0.418 119.305 119.800 -0.128 0.000 2.247 86 Q HA 0.171 4.511 4.340 0.000 0.000 0.211 86 Q C 0.696 176.732 176.000 0.058 0.000 0.861 86 Q CA -0.117 55.608 55.803 -0.129 0.000 0.949 86 Q CB 1.184 29.829 28.738 -0.155 0.000 1.115 86 Q HN 0.278 nan 8.270 nan 0.000 0.507 87 G N -0.072 108.744 108.800 0.026 0.000 2.554 87 G HA2 0.235 4.195 3.960 0.000 0.000 0.238 87 G HA3 0.235 4.195 3.960 0.000 0.000 0.238 87 G C 0.443 175.376 174.900 0.056 0.000 1.259 87 G CA -0.164 44.959 45.100 0.038 0.000 0.843 87 G HN 0.080 nan 8.290 nan 0.000 0.582 88 V N 0.478 120.419 119.914 0.045 0.000 3.570 88 V HA -0.007 4.113 4.120 0.000 0.000 0.193 88 V C 2.627 178.736 176.094 0.024 0.000 1.386 88 V CA 1.279 63.602 62.300 0.039 0.000 1.285 88 V CB -0.348 31.499 31.823 0.040 0.000 1.237 88 V HN 0.686 nan 8.190 nan 0.000 0.553 89 T N 0.996 115.563 114.554 0.021 0.000 2.684 89 T HA -0.181 4.169 4.350 0.000 0.000 0.267 89 T C 1.679 176.387 174.700 0.013 0.000 1.036 89 T CA 1.845 63.954 62.100 0.015 0.000 1.148 89 T CB -0.202 68.675 68.868 0.014 0.000 0.863 89 T HN 0.314 nan 8.240 nan 0.000 0.436 90 R N 0.164 120.672 120.500 0.014 0.000 2.334 90 R HA 0.322 4.662 4.340 0.000 0.000 0.220 90 R C 0.084 176.391 176.300 0.011 0.000 0.917 90 R CA -0.093 56.014 56.100 0.012 0.000 1.073 90 R CB -0.082 30.224 30.300 0.011 0.000 1.056 90 R HN 0.387 nan 8.270 nan 0.000 0.506 91 I N 1.959 122.537 120.570 0.012 0.000 2.496 91 I HA 0.013 4.183 4.170 0.000 0.000 0.285 91 I C 0.666 176.788 176.117 0.009 0.000 1.080 91 I CA 0.224 61.530 61.300 0.011 0.000 1.404 91 I CB 1.129 39.138 38.000 0.014 0.000 1.403 91 I HN 0.108 nan 8.210 nan 0.000 0.539 92 T N 4.106 118.665 114.554 0.008 0.000 2.924 92 T HA 0.558 4.908 4.350 0.000 0.000 0.291 92 T C -0.010 174.694 174.700 0.006 0.000 1.045 92 T CA -1.192 60.912 62.100 0.007 0.000 1.015 92 T CB 1.713 70.585 68.868 0.007 0.000 1.103 92 T HN 0.377 nan 8.240 nan 0.000 0.496 93 R N 0.724 121.226 120.500 0.004 0.000 2.649 93 R HA 0.379 4.719 4.340 0.000 0.000 0.270 93 R C 1.088 177.390 176.300 0.003 0.000 1.105 93 R CA -0.656 55.446 56.100 0.004 0.000 1.193 93 R CB 0.676 30.977 30.300 0.001 0.000 1.120 93 R HN 0.729 nan 8.270 nan 0.000 0.561 94 R N 0.388 120.890 120.500 0.003 0.000 2.300 94 R HA 0.092 4.432 4.340 0.000 0.000 0.199 94 R C 0.211 176.510 176.300 -0.001 0.000 0.920 94 R CA 0.466 56.568 56.100 0.002 0.000 1.046 94 R CB 0.299 30.601 30.300 0.004 0.000 0.984 94 R HN 0.261 nan 8.270 nan 0.000 0.493 95 K N 2.179 122.576 120.400 -0.004 0.000 2.185 95 K HA 0.063 4.383 4.320 0.000 0.000 0.269 95 K C -0.544 176.044 176.600 -0.019 0.000 0.987 95 K CA -0.588 55.691 56.287 -0.013 0.000 0.865 95 K CB 1.226 33.717 32.500 -0.014 0.000 1.090 95 K HN 0.058 nan 8.250 nan 0.000 0.450 96 D N 2.842 123.226 120.400 -0.026 0.000 2.360 96 D HA -0.019 4.621 4.640 0.000 0.000 0.242 96 D C 1.219 177.487 176.300 -0.054 0.000 1.184 96 D CA -0.217 53.767 54.000 -0.027 0.000 0.930 96 D CB 0.909 41.696 40.800 -0.022 0.000 1.161 96 D HN 0.405 nan 8.370 nan 0.000 0.447 97 I N -0.173 120.372 120.570 -0.043 0.000 2.335 97 I HA -0.308 3.862 4.170 0.000 0.000 0.251 97 I C 2.707 178.703 176.117 -0.201 0.000 1.129 97 I CA 1.221 62.483 61.300 -0.062 0.000 1.402 97 I CB -0.373 37.636 38.000 0.015 0.000 1.069 97 I HN 0.527 nan 8.210 nan 0.000 0.424 98 Q N 1.212 120.808 119.800 -0.339 0.000 2.124 98 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 98 Q C 2.291 178.070 176.000 -0.369 0.000 0.977 98 Q CA 1.647 57.029 55.803 -0.701 0.000 0.850 98 Q CB -0.015 28.402 28.738 -0.536 0.000 0.901 98 Q HN 0.291 nan 8.270 nan 0.000 0.429 99 R N -0.552 119.822 120.500 -0.210 0.000 2.075 99 R HA -0.084 4.256 4.340 0.000 0.000 0.232 99 R C 2.120 178.340 176.300 -0.133 0.000 1.126 99 R CA 1.397 57.409 56.100 -0.148 0.000 0.963 99 R CB -0.242 30.002 30.300 -0.094 0.000 0.858 99 R HN 0.187 nan 8.270 nan 0.000 0.435 100 V N 0.607 120.454 119.914 -0.112 0.000 2.343 100 V HA -0.220 3.900 4.120 0.000 0.000 0.247 100 V C 2.313 178.357 176.094 -0.084 0.000 1.051 100 V CA 1.907 64.162 62.300 -0.074 0.000 1.036 100 V CB -0.784 31.007 31.823 -0.053 0.000 0.654 100 V HN 0.528 nan 8.190 nan 0.000 0.451 101 A N -0.296 122.448 122.820 -0.126 0.000 1.902 101 A HA -0.228 4.092 4.320 0.000 0.000 0.217 101 A C 2.184 179.706 177.584 -0.103 0.000 1.181 101 A CA 1.783 53.758 52.037 -0.104 0.000 0.623 101 A CB -0.446 18.475 19.000 -0.132 0.000 0.818 101 A HN 0.621 nan 8.150 nan 0.000 0.443 102 E N -0.289 119.820 120.200 -0.150 0.000 2.077 102 E HA -0.218 4.132 4.350 0.000 0.000 0.193 102 E C 1.995 178.494 176.600 -0.170 0.000 0.989 102 E CA 1.382 57.691 56.400 -0.152 0.000 0.800 102 E CB -0.209 29.387 29.700 -0.174 0.000 0.746 102 E HN 0.733 nan 8.360 nan 0.000 0.452 103 E N 0.563 120.652 120.200 -0.186 0.000 2.072 103 E HA -0.141 4.209 4.350 0.000 0.000 0.191 103 E C 2.198 178.788 176.600 -0.017 0.000 0.985 103 E CA 0.596 56.865 56.400 -0.218 0.000 0.801 103 E CB 0.019 29.660 29.700 -0.099 0.000 0.750 103 E HN 0.150 nan 8.360 nan 0.000 0.452 104 R N 0.462 120.965 120.500 0.005 0.000 2.073 104 R HA -0.116 4.224 4.340 0.000 0.000 0.234 104 R C 2.407 178.738 176.300 0.052 0.000 1.134 104 R CA 1.153 57.276 56.100 0.038 0.000 0.952 104 R CB -0.339 29.968 30.300 0.012 0.000 0.850 104 R HN 0.093 nan 8.270 nan 0.000 0.433 105 A N 0.446 123.297 122.820 0.052 0.000 1.865 105 A HA -0.227 4.093 4.320 0.000 0.000 0.217 105 A C 2.212 179.938 177.584 0.236 0.000 1.191 105 A CA 2.022 54.149 52.037 0.150 0.000 0.623 105 A CB -0.829 18.235 19.000 0.106 0.000 0.826 105 A HN 0.325 nan 8.150 nan 0.000 0.444 106 S N -1.069 114.701 115.700 0.115 0.000 2.400 106 S HA -0.173 4.297 4.470 0.000 0.000 0.232 106 S C 2.193 176.940 174.600 0.246 0.000 1.025 106 S CA 1.229 59.515 58.200 0.143 0.000 0.993 106 S CB -0.381 62.768 63.200 -0.085 0.000 0.808 106 S HN 0.528 nan 8.310 nan 0.000 0.478 107 R N 0.280 120.926 120.500 0.243 0.000 2.092 107 R HA -0.003 4.337 4.340 0.000 0.000 0.231 107 R C 2.316 178.646 176.300 0.050 0.000 1.119 107 R CA 1.599 57.818 56.100 0.199 0.000 0.970 107 R CB -1.416 28.984 30.300 0.167 0.000 0.864 107 R HN 0.421 nan 8.270 nan 0.000 0.440 108 T N 0.414 114.948 114.554 -0.033 0.000 2.788 108 T HA -0.078 4.272 4.350 0.000 0.000 0.268 108 T C 0.440 174.871 174.700 -0.449 0.000 1.044 108 T CA 1.080 63.002 62.100 -0.296 0.000 1.139 108 T CB -0.104 68.474 68.868 -0.483 0.000 0.867 108 T HN 0.067 nan 8.240 nan 0.000 0.454 109 F N 1.711 121.679 119.950 0.030 0.000 2.389 109 F HA 0.321 4.848 4.527 0.000 0.000 0.327 109 F C -1.552 174.271 175.800 0.039 0.000 1.204 109 F CA -2.670 55.344 58.000 0.024 0.000 1.209 109 F CB 1.036 40.042 39.000 0.010 0.000 1.460 109 F HN -0.040 nan 8.300 nan 0.000 0.537 110 P HA -0.259 nan 4.420 nan 0.000 0.217 110 P C 1.012 178.381 177.300 0.115 0.000 1.148 110 P CA 1.698 64.868 63.100 0.118 0.000 0.834 110 P CB 0.202 31.936 31.700 0.057 0.000 0.783 111 N N -0.341 118.427 118.700 0.114 0.000 2.446 111 N HA -0.017 4.723 4.740 0.000 0.000 0.179 111 N C 0.821 176.375 175.510 0.073 0.000 1.054 111 N CA 0.279 53.378 53.050 0.082 0.000 0.905 111 N CB -0.672 37.858 38.487 0.070 0.000 0.973 111 N HN 0.220 nan 8.380 nan 0.000 0.448 112 L N 0.684 121.966 121.223 0.100 0.000 2.399 112 L HA 0.429 4.769 4.340 0.000 0.000 0.265 112 L C 0.405 177.292 176.870 0.028 0.000 1.089 112 L CA -0.785 54.077 54.840 0.036 0.000 0.802 112 L CB 0.888 42.941 42.059 -0.010 0.000 1.180 112 L HN -0.111 nan 8.230 nan 0.000 0.454 113 R N 0.417 120.899 120.500 -0.030 0.000 2.562 113 R HA 0.486 4.826 4.340 0.000 0.000 0.298 113 R C -1.123 175.138 176.300 -0.065 0.000 0.961 113 R CA -0.889 55.190 56.100 -0.035 0.000 0.881 113 R CB 2.241 32.507 30.300 -0.057 0.000 1.159 113 R HN 0.280 nan 8.270 nan 0.000 0.450 114 V N 4.572 124.450 119.914 -0.060 0.000 2.585 114 V HA -0.053 4.067 4.120 0.000 0.000 0.296 114 V C 1.132 177.210 176.094 -0.028 0.000 1.035 114 V CA 0.217 62.477 62.300 -0.066 0.000 1.084 114 V CB 1.010 32.774 31.823 -0.097 0.000 0.953 114 V HN 0.679 nan 8.190 nan 0.000 0.483 115 L N 3.816 125.030 121.223 -0.016 0.000 2.362 115 L HA 0.423 4.763 4.340 0.000 0.000 0.204 115 L C 0.556 177.474 176.870 0.079 0.000 1.060 115 L CA 1.409 56.279 54.840 0.049 0.000 0.827 115 L CB 0.398 42.472 42.059 0.025 0.000 1.027 115 L HN 0.822 nan 8.230 nan 0.000 0.474 116 N N -1.044 117.681 118.700 0.040 0.000 3.501 116 N HA 0.215 4.955 4.740 0.000 0.000 0.235 116 N C -1.519 173.999 175.510 0.013 0.000 1.442 116 N CA 0.441 53.518 53.050 0.046 0.000 0.872 116 N CB 1.566 40.108 38.487 0.091 0.000 1.414 116 N HN 0.182 nan 8.380 nan 0.000 0.485 117 S N -0.476 115.236 115.700 0.020 0.000 2.615 117 S HA 0.843 5.313 4.470 0.000 0.000 0.269 117 S C -1.766 172.864 174.600 0.049 0.000 1.161 117 S CA -0.690 57.469 58.200 -0.067 0.000 0.817 117 S CB 1.961 65.085 63.200 -0.126 0.000 1.131 117 S HN 0.640 nan 8.310 nan 0.000 0.467 118 Y N -1.532 118.786 120.300 0.030 0.000 2.638 118 Y HA 0.823 5.373 4.550 0.000 0.000 0.335 118 Y C -0.361 175.592 175.900 0.088 0.000 1.155 118 Y CA -0.937 57.187 58.100 0.040 0.000 1.046 118 Y CB 0.889 39.311 38.460 -0.065 0.000 1.303 118 Y HN 0.857 nan 8.280 nan 0.000 0.460 119 S N 0.485 116.326 115.700 0.234 0.000 2.565 119 S HA 0.513 4.983 4.470 0.000 0.000 0.274 119 S C -0.028 174.587 174.600 0.025 0.000 1.309 119 S CA 0.054 58.239 58.200 -0.024 0.000 1.043 119 S CB 0.731 63.933 63.200 0.004 0.000 0.939 119 S HN 1.446 nan 8.310 nan 0.000 0.504 120 V N 1.328 121.254 119.914 0.021 0.000 2.909 120 V HA 0.736 4.856 4.120 0.000 0.000 0.362 120 V C 0.700 177.164 176.094 0.617 0.000 1.356 120 V CA 0.151 62.581 62.300 0.216 0.000 1.195 120 V CB -0.859 31.058 31.823 0.157 0.000 1.256 120 V HN 1.461 nan 8.190 nan 0.000 0.567 121 G N 0.852 109.944 108.800 0.488 0.000 2.631 121 G HA2 0.176 4.136 3.960 0.000 0.000 0.504 121 G HA3 0.176 4.136 3.960 0.000 0.000 0.504 121 G C -0.839 174.357 174.900 0.492 0.000 1.306 121 G CA 0.025 45.420 45.100 0.491 0.000 0.897 121 G HN 1.562 nan 8.290 nan 0.000 0.520 122 Q N -1.038 119.045 119.800 0.471 0.000 2.687 122 Q HA 0.666 5.006 4.340 0.000 0.000 0.295 122 Q C -1.064 175.160 176.000 0.373 0.000 0.920 122 Q CA -0.324 55.705 55.803 0.376 0.000 0.766 122 Q CB 1.865 30.687 28.738 0.139 0.000 1.467 122 Q HN 0.898 nan 8.270 nan 0.000 0.415 123 D N -0.189 120.364 120.400 0.256 0.000 2.723 123 D HA 0.342 4.982 4.640 0.000 0.000 0.247 123 D C 0.866 177.222 176.300 0.093 0.000 1.134 123 D CA -0.061 54.068 54.000 0.214 0.000 1.099 123 D CB -0.037 40.931 40.800 0.280 0.000 1.287 123 D HN 0.675 nan 8.370 nan 0.000 0.634 124 G N -1.224 107.620 108.800 0.074 0.000 2.509 124 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 124 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 124 G C 1.170 176.076 174.900 0.010 0.000 1.124 124 G CA 0.808 45.933 45.100 0.042 0.000 0.776 124 G HN 0.611 nan 8.290 nan 0.000 0.547 125 R N -0.644 119.847 120.500 -0.015 0.000 2.549 125 R HA 0.299 4.639 4.340 0.000 0.000 0.344 125 R C 0.166 176.397 176.300 -0.116 0.000 0.979 125 R CA -0.284 55.788 56.100 -0.047 0.000 1.140 125 R CB 0.028 30.311 30.300 -0.028 0.000 1.377 125 R HN 0.450 nan 8.270 nan 0.000 0.541 126 Q N 0.542 120.222 119.800 -0.200 0.000 2.633 126 Q HA 0.438 4.778 4.340 0.000 0.000 0.289 126 Q C -1.813 173.911 176.000 -0.460 0.000 0.940 126 Q CA -1.189 54.396 55.803 -0.362 0.000 0.785 126 Q CB 1.646 30.063 28.738 -0.535 0.000 1.467 126 Q HN 0.017 nan 8.270 nan 0.000 0.401 127 K N 0.660 120.794 120.400 -0.442 0.000 2.375 127 K HA 0.558 4.878 4.320 0.000 0.000 0.249 127 K C -1.319 175.066 176.600 -0.358 0.000 0.942 127 K CA -0.652 55.467 56.287 -0.280 0.000 0.806 127 K CB 2.015 34.487 32.500 -0.047 0.000 1.227 127 K HN 0.447 nan 8.250 nan 0.000 0.430 128 W N 1.450 122.720 121.300 -0.049 0.000 2.632 128 W HA 0.325 4.985 4.660 -0.000 0.000 0.328 128 W C -0.159 176.156 176.519 -0.340 0.000 1.044 128 W CA -0.422 56.852 57.345 -0.119 0.000 1.225 128 W CB 1.725 31.113 29.460 -0.119 0.000 1.396 128 W HN 0.644 nan 8.180 nan 0.000 0.499 129 H N 0.172 119.265 119.070 0.039 0.000 2.895 129 H HA 0.294 4.850 4.556 0.000 0.000 0.373 129 H C -0.938 174.230 175.328 -0.266 0.000 1.174 129 H CA -0.666 55.312 56.048 -0.117 0.000 1.144 129 H CB 2.512 32.204 29.762 -0.117 0.000 1.793 129 H HN 0.217 nan 8.280 nan 0.000 0.551 130 E N 1.281 121.222 120.200 -0.431 0.000 2.171 130 E HA 0.490 4.840 4.350 0.000 0.000 0.271 130 E C -1.047 175.215 176.600 -0.563 0.000 0.916 130 E CA -0.828 55.239 56.400 -0.555 0.000 0.774 130 E CB 2.304 31.562 29.700 -0.737 0.000 1.128 130 E HN 0.157 nan 8.360 nan 0.000 0.403 131 V N 4.618 124.349 119.914 -0.304 0.000 2.495 131 V HA 0.387 4.507 4.120 0.000 0.000 0.298 131 V C -0.154 175.849 176.094 -0.152 0.000 1.031 131 V CA -0.709 61.469 62.300 -0.204 0.000 0.871 131 V CB 1.482 33.228 31.823 -0.128 0.000 0.988 131 V HN 0.598 nan 8.190 nan 0.000 0.432 132 I N 5.805 126.322 120.570 -0.088 0.000 2.315 132 I HA 0.427 4.597 4.170 0.000 0.000 0.291 132 I C -0.786 175.287 176.117 -0.074 0.000 1.006 132 I CA -0.191 61.090 61.300 -0.031 0.000 1.265 132 I CB 1.120 39.163 38.000 0.071 0.000 1.387 132 I HN 0.362 nan 8.210 nan 0.000 0.475 133 L N 7.354 128.497 121.223 -0.132 0.000 2.354 133 L HA 0.586 4.926 4.340 0.000 0.000 0.269 133 L C -0.518 176.258 176.870 -0.157 0.000 1.005 133 L CA -0.510 54.233 54.840 -0.163 0.000 0.819 133 L CB 1.844 43.745 42.059 -0.263 0.000 1.311 133 L HN 0.326 nan 8.230 nan 0.000 0.423 134 I N 0.856 121.340 120.570 -0.144 0.000 2.569 134 I HA 0.283 4.453 4.170 0.000 0.000 0.296 134 I C -0.604 175.440 176.117 -0.122 0.000 1.028 134 I CA -0.504 60.705 61.300 -0.150 0.000 1.082 134 I CB 1.821 39.705 38.000 -0.194 0.000 1.264 134 I HN 0.556 nan 8.210 nan 0.000 0.429 135 D N 8.199 128.540 120.400 -0.099 0.000 2.411 135 D HA 0.239 4.879 4.640 0.000 0.000 0.225 135 D C -1.555 174.721 176.300 -0.040 0.000 1.156 135 D CA -2.030 51.944 54.000 -0.042 0.000 0.874 135 D CB 1.488 42.292 40.800 0.007 0.000 1.034 135 D HN 0.230 nan 8.370 nan 0.000 0.502 136 P HA -0.053 nan 4.420 nan 0.000 0.230 136 P C 0.329 177.612 177.300 -0.029 0.000 1.158 136 P CA 0.477 63.537 63.100 -0.066 0.000 0.769 136 P CB 0.554 32.212 31.700 -0.070 0.000 0.807 137 N N -1.490 117.209 118.700 -0.002 0.000 2.236 137 N HA -0.020 4.720 4.740 0.000 0.000 0.196 137 N C 0.505 176.013 175.510 -0.004 0.000 1.114 137 N CA 0.097 53.144 53.050 -0.005 0.000 0.859 137 N CB -0.196 38.287 38.487 -0.006 0.000 0.982 137 N HN 0.298 nan 8.380 nan 0.000 0.493 138 H N 3.344 122.387 119.070 -0.046 0.000 2.620 138 H HA 0.135 4.691 4.556 0.000 0.000 0.313 138 H C -1.465 173.835 175.328 -0.046 0.000 1.075 138 H CA -1.481 54.541 56.048 -0.043 0.000 1.397 138 H CB 1.858 31.591 29.762 -0.048 0.000 1.446 138 H HN -0.046 nan 8.280 nan 0.000 0.493 139 P HA -0.143 nan 4.420 nan 0.000 0.219 139 P C 1.024 178.414 177.300 0.150 0.000 1.146 139 P CA 1.368 64.492 63.100 0.040 0.000 0.808 139 P CB 0.129 31.797 31.700 -0.054 0.000 0.779 140 A N -0.574 122.479 122.820 0.387 0.000 2.070 140 A HA -0.087 4.233 4.320 0.000 0.000 0.220 140 A C 2.263 179.859 177.584 0.020 0.000 1.159 140 A CA 1.062 53.178 52.037 0.131 0.000 0.656 140 A CB -1.235 17.748 19.000 -0.028 0.000 0.800 140 A HN 0.190 nan 8.150 nan 0.000 0.453 141 I N -1.666 118.924 120.570 0.035 0.000 2.927 141 I HA -0.124 4.046 4.170 0.000 0.000 0.268 141 I C 2.394 178.486 176.117 -0.041 0.000 1.153 141 I CA 0.450 61.723 61.300 -0.045 0.000 1.459 141 I CB -0.181 37.772 38.000 -0.077 0.000 1.149 141 I HN 0.314 nan 8.210 nan 0.000 0.443 142 Q N 0.776 120.570 119.800 -0.009 0.000 2.291 142 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 142 Q C 1.214 177.208 176.000 -0.010 0.000 0.976 142 Q CA 1.020 56.813 55.803 -0.018 0.000 0.875 142 Q CB -0.021 28.711 28.738 -0.009 0.000 0.927 142 Q HN 0.465 nan 8.270 nan 0.000 0.450 143 N N 0.372 119.070 118.700 -0.002 0.000 2.236 143 N HA -0.027 4.713 4.740 0.000 0.000 0.196 143 N C -0.378 175.130 175.510 -0.004 0.000 1.114 143 N CA 0.234 53.284 53.050 0.001 0.000 0.859 143 N CB 0.424 38.915 38.487 0.007 0.000 0.982 143 N HN 0.194 nan 8.380 nan 0.000 0.493 144 D N 1.421 121.811 120.400 -0.017 0.000 2.317 144 D HA 0.011 4.651 4.640 0.000 0.000 0.252 144 D C 0.276 176.580 176.300 0.005 0.000 1.174 144 D CA -0.057 53.932 54.000 -0.018 0.000 0.866 144 D CB 1.142 41.914 40.800 -0.047 0.000 1.127 144 D HN -0.000 nan 8.370 nan 0.000 0.467 145 D N 2.471 122.883 120.400 0.020 0.000 2.264 145 D HA -0.117 4.523 4.640 0.000 0.000 0.208 145 D C 0.584 176.935 176.300 0.084 0.000 0.966 145 D CA 0.862 54.889 54.000 0.046 0.000 0.864 145 D CB 0.474 41.294 40.800 0.034 0.000 0.933 145 D HN 0.551 nan 8.370 nan 0.000 0.499 146 D N -0.371 120.075 120.400 0.076 0.000 2.367 146 D HA 0.086 4.726 4.640 0.000 0.000 0.207 146 D C 1.845 178.270 176.300 0.208 0.000 1.034 146 D CA 0.163 54.243 54.000 0.132 0.000 0.861 146 D CB 0.923 41.769 40.800 0.077 0.000 0.943 146 D HN 0.261 nan 8.370 nan 0.000 0.515 147 L N 0.251 121.505 121.223 0.052 0.000 2.948 147 L HA 0.030 4.370 4.340 0.000 0.000 0.259 147 L C 2.109 178.744 176.870 -0.392 0.000 1.136 147 L CA 0.140 54.867 54.840 -0.189 0.000 0.959 147 L CB 0.292 42.239 42.059 -0.188 0.000 1.370 147 L HN -0.134 nan 8.230 nan 0.000 0.552 148 S N 1.075 116.692 115.700 -0.139 0.000 2.440 148 S HA -0.208 4.262 4.470 0.000 0.000 0.240 148 S C 1.825 176.364 174.600 -0.102 0.000 1.014 148 S CA 1.042 59.174 58.200 -0.113 0.000 0.980 148 S CB -0.659 62.534 63.200 -0.012 0.000 0.775 148 S HN 0.667 nan 8.310 nan 0.000 0.499 149 W N 1.010 122.307 121.300 -0.005 0.000 2.374 149 W HA 0.032 4.692 4.660 0.000 0.000 0.288 149 W C 1.716 178.234 176.519 -0.001 0.000 1.218 149 W CA 0.316 57.659 57.345 -0.003 0.000 1.245 149 W CB -0.902 28.555 29.460 -0.005 0.000 1.126 149 W HN 0.360 nan 8.180 nan 0.000 0.545 150 I N 1.262 121.247 120.570 -0.975 0.000 3.334 150 I HA -0.160 4.010 4.170 0.000 0.000 0.282 150 I C 1.330 177.247 176.117 -0.334 0.000 1.313 150 I CA 0.642 61.404 61.300 -0.897 0.000 1.396 150 I CB -0.127 37.075 38.000 -1.329 0.000 1.054 150 I HN -0.049 nan 8.210 nan 0.000 0.495 151 C N 1.123 120.301 119.300 -0.203 0.000 2.594 151 C HA 0.334 4.794 4.460 0.000 0.000 0.265 151 C C 1.613 176.587 174.990 -0.027 0.000 1.351 151 C CA -0.269 58.689 59.018 -0.099 0.000 1.744 151 C CB -1.464 26.229 27.740 -0.078 0.000 1.890 151 C HN 0.543 nan 8.230 nan 0.000 0.551 152 A N 1.570 124.399 122.820 0.016 0.000 2.531 152 A HA 0.118 4.438 4.320 0.000 0.000 0.236 152 A C 1.077 178.686 177.584 0.041 0.000 1.062 152 A CA 0.278 52.343 52.037 0.048 0.000 0.760 152 A CB 0.227 19.284 19.000 0.095 0.000 0.995 152 A HN 0.472 nan 8.150 nan 0.000 0.501 153 D N 1.424 121.845 120.400 0.035 0.000 2.133 153 D HA -0.198 4.442 4.640 0.000 0.000 0.195 153 D C 1.181 177.507 176.300 0.044 0.000 0.997 153 D CA 2.079 56.099 54.000 0.032 0.000 0.840 153 D CB -0.270 40.546 40.800 0.026 0.000 0.947 153 D HN 0.848 nan 8.370 nan 0.000 0.452 154 D N -0.058 120.374 120.400 0.054 0.000 2.392 154 D HA -0.117 4.523 4.640 0.000 0.000 0.228 154 D C 1.245 177.594 176.300 0.081 0.000 1.003 154 D CA 0.464 54.501 54.000 0.061 0.000 0.917 154 D CB -0.201 40.633 40.800 0.058 0.000 0.890 154 D HN 0.085 nan 8.370 nan 0.000 0.532 155 Q N -0.163 119.690 119.800 0.087 0.000 2.282 155 Q HA 0.312 4.652 4.340 0.000 0.000 0.206 155 Q C 0.239 176.284 176.000 0.076 0.000 0.878 155 Q CA -0.032 55.835 55.803 0.107 0.000 0.944 155 Q CB 0.794 29.608 28.738 0.125 0.000 1.100 155 Q HN 0.413 nan 8.270 nan 0.000 0.509 156 A N 1.769 124.629 122.820 0.066 0.000 2.520 156 A HA 0.070 4.390 4.320 0.000 0.000 0.245 156 A C 0.254 177.903 177.584 0.109 0.000 1.072 156 A CA 0.089 52.168 52.037 0.070 0.000 0.761 156 A CB 0.059 19.093 19.000 0.056 0.000 1.004 156 A HN 0.412 nan 8.150 nan 0.000 0.499 157 D N 0.719 121.209 120.400 0.150 0.000 2.837 157 D HA -0.225 4.415 4.640 0.000 0.000 0.230 157 D C 1.413 177.840 176.300 0.213 0.000 1.152 157 D CA 1.235 55.407 54.000 0.285 0.000 0.736 157 D CB -0.578 40.413 40.800 0.318 0.000 1.084 157 D HN 0.946 nan 8.370 nan 0.000 0.429 158 R N -0.209 120.355 120.500 0.106 0.000 2.117 158 R HA -0.143 4.197 4.340 0.000 0.000 0.243 158 R C 2.056 178.363 176.300 0.010 0.000 1.143 158 R CA 1.583 57.727 56.100 0.073 0.000 0.968 158 R CB -0.761 29.589 30.300 0.083 0.000 0.863 158 R HN 0.269 nan 8.270 nan 0.000 0.444 159 V N 1.103 120.953 119.914 -0.107 0.000 2.407 159 V HA -0.193 3.927 4.120 0.000 0.000 0.248 159 V C 1.711 177.644 176.094 -0.269 0.000 1.055 159 V CA 1.616 63.762 62.300 -0.257 0.000 1.049 159 V CB -0.465 31.073 31.823 -0.475 0.000 0.662 159 V HN 0.359 nan 8.190 nan 0.000 0.455 160 F N 0.155 120.113 119.950 0.013 0.000 2.699 160 F HA 0.100 4.627 4.527 0.000 0.000 0.298 160 F C 2.260 178.065 175.800 0.008 0.000 1.154 160 F CA 0.725 58.730 58.000 0.008 0.000 1.457 160 F CB -0.082 38.923 39.000 0.008 0.000 1.106 160 F HN 0.075 nan 8.300 nan 0.000 0.585 161 R N -0.363 120.220 120.500 0.137 0.000 2.472 161 R HA 0.271 4.611 4.340 0.000 0.000 0.279 161 R C 1.242 177.571 176.300 0.047 0.000 0.953 161 R CA 0.467 56.623 56.100 0.092 0.000 1.088 161 R CB 0.592 30.946 30.300 0.089 0.000 1.197 161 R HN 0.222 nan 8.270 nan 0.000 0.536 162 G N 1.395 110.208 108.800 0.022 0.000 2.143 162 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 162 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 162 G C 0.585 175.487 174.900 0.002 0.000 0.991 162 G CA -0.015 45.087 45.100 0.002 0.000 0.689 162 G HN 0.292 nan 8.290 nan 0.000 0.522 163 L N 0.493 121.724 121.223 0.012 0.000 2.599 163 L HA 0.134 4.474 4.340 0.000 0.000 0.230 163 L C 1.569 178.451 176.870 0.021 0.000 1.141 163 L CA 0.515 55.368 54.840 0.022 0.000 0.877 163 L CB -0.386 41.702 42.059 0.048 0.000 1.009 163 L HN 0.229 nan 8.230 nan 0.000 0.447 164 T N -0.248 114.308 114.554 0.002 0.000 2.828 164 T HA 0.219 4.569 4.350 0.000 0.000 0.290 164 T C 1.426 176.124 174.700 -0.003 0.000 1.019 164 T CA 0.277 62.378 62.100 0.002 0.000 1.031 164 T CB 1.838 70.686 68.868 -0.034 0.000 1.001 164 T HN 0.325 nan 8.240 nan 0.000 0.531 165 G N 0.795 109.598 108.800 0.005 0.000 2.440 165 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 165 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 165 G C 1.702 176.598 174.900 -0.006 0.000 1.154 165 G CA 0.851 45.952 45.100 0.001 0.000 0.767 165 G HN 0.785 nan 8.290 nan 0.000 0.552 166 A N 0.648 123.459 122.820 -0.015 0.000 1.969 166 A HA 0.239 4.559 4.320 0.000 0.000 0.218 166 A C 2.625 180.191 177.584 -0.030 0.000 1.169 166 A CA 1.893 53.914 52.037 -0.026 0.000 0.635 166 A CB -0.783 18.185 19.000 -0.053 0.000 0.810 166 A HN 0.486 nan 8.150 nan 0.000 0.445 167 G N -0.337 108.445 108.800 -0.031 0.000 2.414 167 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 167 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 167 G C 1.755 176.646 174.900 -0.015 0.000 1.188 167 G CA 0.788 45.872 45.100 -0.026 0.000 0.783 167 G HN 0.534 nan 8.290 nan 0.000 0.537 168 R N 0.014 120.506 120.500 -0.012 0.000 2.091 168 R HA 0.006 4.346 4.340 0.000 0.000 0.238 168 R C 2.841 179.136 176.300 -0.008 0.000 1.136 168 R CA 1.182 57.276 56.100 -0.010 0.000 0.959 168 R CB -0.235 30.057 30.300 -0.013 0.000 0.856 168 R HN 0.277 nan 8.270 nan 0.000 0.437 169 R N 0.205 120.701 120.500 -0.007 0.000 2.070 169 R HA -0.121 4.219 4.340 0.000 0.000 0.233 169 R C 2.086 178.384 176.300 -0.003 0.000 1.137 169 R CA 1.698 57.796 56.100 -0.003 0.000 0.945 169 R CB -0.522 29.778 30.300 0.000 0.000 0.845 169 R HN 0.177 nan 8.270 nan 0.000 0.430 170 N N 1.026 119.722 118.700 -0.007 0.000 2.334 170 N HA -0.164 4.576 4.740 0.000 0.000 0.187 170 N C 1.031 176.538 175.510 -0.004 0.000 1.016 170 N CA 1.188 54.234 53.050 -0.007 0.000 0.879 170 N CB 0.092 38.571 38.487 -0.014 0.000 0.965 170 N HN 0.105 nan 8.380 nan 0.000 0.438 171 R N -0.797 119.701 120.500 -0.004 0.000 2.320 171 R HA 0.171 4.511 4.340 0.000 0.000 0.211 171 R C 0.694 176.993 176.300 -0.001 0.000 0.931 171 R CA 0.511 56.610 56.100 -0.002 0.000 1.071 171 R CB -0.094 30.206 30.300 -0.001 0.000 1.025 171 R HN 0.265 nan 8.270 nan 0.000 0.495 172 G N 1.490 110.289 108.800 -0.001 0.000 2.249 172 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 172 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 172 G C 0.424 175.322 174.900 -0.002 0.000 1.036 172 G CA -0.005 45.095 45.100 -0.000 0.000 0.824 172 G HN 0.351 nan 8.290 nan 0.000 0.504 173 L N -0.060 121.160 121.223 -0.004 0.000 2.607 173 L HA 0.142 4.482 4.340 0.000 0.000 0.228 173 L C 2.518 179.384 176.870 -0.007 0.000 1.123 173 L CA 0.646 55.483 54.840 -0.006 0.000 0.890 173 L CB 0.097 42.151 42.059 -0.008 0.000 1.103 173 L HN 0.273 nan 8.230 nan 0.000 0.468 174 S N 0.296 115.993 115.700 -0.005 0.000 2.359 174 S HA -0.075 4.395 4.470 0.000 0.000 0.224 174 S C 1.298 175.895 174.600 -0.006 0.000 1.035 174 S CA 1.053 59.250 58.200 -0.005 0.000 1.018 174 S CB -0.336 62.863 63.200 -0.001 0.000 0.876 174 S HN 0.526 nan 8.310 nan 0.000 0.448 175 G N 0.606 109.404 108.800 -0.004 0.000 2.403 175 G HA2 0.305 4.265 3.960 0.000 0.000 0.259 175 G HA3 0.305 4.265 3.960 0.000 0.000 0.259 175 G C 0.258 175.154 174.900 -0.006 0.000 1.244 175 G CA -0.486 44.612 45.100 -0.004 0.000 0.849 175 G HN 0.293 nan 8.290 nan 0.000 0.532 176 K N 1.593 121.989 120.400 -0.006 0.000 2.361 176 K HA 0.142 4.462 4.320 0.000 0.000 0.194 176 K C 1.548 178.145 176.600 -0.006 0.000 1.032 176 K CA 0.468 56.751 56.287 -0.008 0.000 1.048 176 K CB 0.888 33.383 32.500 -0.009 0.000 0.842 176 K HN 0.540 nan 8.250 nan 0.000 0.526 177 G N 1.104 109.901 108.800 -0.004 0.000 3.387 177 G HA2 0.091 4.051 3.960 0.000 0.000 0.194 177 G HA3 0.091 4.051 3.960 0.000 0.000 0.194 177 G C -0.955 173.944 174.900 -0.003 0.000 1.417 177 G CA -0.473 44.624 45.100 -0.004 0.000 0.777 177 G HN -0.037 nan 8.290 nan 0.000 0.721 178 K N 0.645 121.044 120.400 -0.002 0.000 2.550 178 K HA 0.262 4.582 4.320 0.000 0.000 0.280 178 K C 1.184 177.783 176.600 -0.001 0.000 0.987 178 K CA 1.372 57.659 56.287 -0.001 0.000 1.048 178 K CB -0.072 32.428 32.500 -0.000 0.000 0.879 178 K HN 1.248 nan 8.250 nan 0.000 0.491 179 G N 1.756 110.556 108.800 -0.000 0.000 2.241 179 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 179 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 179 G C 0.420 175.320 174.900 -0.000 0.000 0.998 179 G CA 0.549 45.649 45.100 0.000 0.000 0.621 179 G HN 0.809 nan 8.290 nan 0.000 0.519 180 S N 0.091 115.790 115.700 -0.001 0.000 2.574 180 S HA 0.438 4.908 4.470 0.000 0.000 0.242 180 S C 1.247 175.846 174.600 -0.002 0.000 0.982 180 S CA 0.830 59.029 58.200 -0.002 0.000 0.977 180 S CB 0.634 63.832 63.200 -0.003 0.000 0.814 180 S HN 0.365 nan 8.310 nan 0.000 0.464 181 E N 2.473 122.672 120.200 -0.001 0.000 2.153 181 E HA -0.039 4.311 4.350 0.000 0.000 0.194 181 E C 1.605 178.204 176.600 -0.001 0.000 0.988 181 E CA 1.057 57.456 56.400 -0.001 0.000 0.811 181 E CB -0.017 29.683 29.700 -0.001 0.000 0.746 181 E HN 0.507 nan 8.360 nan 0.000 0.466 182 K N -0.254 120.146 120.400 -0.000 0.000 2.358 182 K HA 0.149 4.469 4.320 0.000 0.000 0.197 182 K C 1.520 178.120 176.600 0.000 0.000 1.025 182 K CA 0.919 57.206 56.287 0.000 0.000 1.104 182 K CB 0.908 33.409 32.500 0.001 0.000 0.855 182 K HN 0.260 nan 8.250 nan 0.000 0.531 183 T N -1.648 112.906 114.554 -0.000 0.000 3.004 183 T HA 0.073 4.423 4.350 0.000 0.000 0.243 183 T C 1.164 175.863 174.700 -0.001 0.000 1.020 183 T CA -0.131 61.969 62.100 -0.000 0.000 1.145 183 T CB 0.188 69.056 68.868 -0.001 0.000 0.876 183 T HN -0.002 nan 8.240 nan 0.000 0.449 184 R N 2.807 123.305 120.500 -0.002 0.000 2.357 184 R HA 0.331 4.671 4.340 0.000 0.000 0.296 184 R C -1.715 174.584 176.300 -0.002 0.000 1.052 184 R CA -1.799 54.299 56.100 -0.003 0.000 0.988 184 R CB 1.014 31.311 30.300 -0.005 0.000 1.025 184 R HN 0.127 nan 8.270 nan 0.000 0.469 185 P HA 0.029 nan 4.420 nan 0.000 0.240 185 P C -0.847 176.453 177.300 -0.000 0.000 1.190 185 P CA 0.421 63.520 63.100 -0.002 0.000 0.781 185 P CB 0.515 32.214 31.700 -0.002 0.000 0.931 186 S N -1.944 113.757 115.700 0.001 0.000 2.552 186 S HA 0.314 4.784 4.470 0.000 0.000 0.272 186 S C 0.530 175.132 174.600 0.004 0.000 1.150 186 S CA -0.832 57.370 58.200 0.003 0.000 0.849 186 S CB 0.541 63.744 63.200 0.006 0.000 1.113 186 S HN -0.149 nan 8.310 nan 0.000 0.458 187 L N 1.031 122.257 121.223 0.005 0.000 2.046 187 L HA 0.025 4.365 4.340 0.000 0.000 0.208 187 L C 2.958 179.831 176.870 0.005 0.000 1.077 187 L CA 1.506 56.349 54.840 0.004 0.000 0.747 187 L CB -0.427 41.635 42.059 0.005 0.000 0.896 187 L HN 0.846 nan 8.230 nan 0.000 0.432 188 R N 0.303 120.807 120.500 0.006 0.000 2.073 188 R HA -0.177 4.163 4.340 0.000 0.000 0.234 188 R C 2.606 178.909 176.300 0.005 0.000 1.134 188 R CA 1.768 57.872 56.100 0.006 0.000 0.952 188 R CB -0.198 30.107 30.300 0.008 0.000 0.850 188 R HN 0.435 nan 8.270 nan 0.000 0.433 189 S N 0.103 115.805 115.700 0.005 0.000 2.442 189 S HA -0.056 4.414 4.470 0.000 0.000 0.236 189 S C 1.146 175.748 174.600 0.002 0.000 1.007 189 S CA 0.985 59.187 58.200 0.003 0.000 0.965 189 S CB -0.142 63.060 63.200 0.003 0.000 0.773 189 S HN 0.345 nan 8.310 nan 0.000 0.504 190 N N 1.325 120.027 118.700 0.002 0.000 2.295 190 N HA 0.219 4.959 4.740 0.000 0.000 0.221 190 N C 1.050 176.561 175.510 0.002 0.000 1.129 190 N CA 0.653 53.704 53.050 0.002 0.000 0.836 190 N CB 0.350 38.838 38.487 0.001 0.000 1.040 190 N HN 0.680 nan 8.380 nan 0.000 0.494 191 G N 0.580 109.382 108.800 0.002 0.000 2.153 191 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 191 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 191 G C 0.741 175.642 174.900 0.002 0.000 0.994 191 G CA 0.498 45.599 45.100 0.002 0.000 0.698 191 G HN 0.671 nan 8.290 nan 0.000 0.521 192 G N -0.796 108.006 108.800 0.003 0.000 2.314 192 G HA2 -0.232 3.728 3.960 0.000 0.000 0.292 192 G HA3 -0.232 3.728 3.960 0.000 0.000 0.292 192 G C 0.573 175.474 174.900 0.003 0.000 1.059 192 G CA 1.233 46.335 45.100 0.003 0.000 0.982 192 G HN 1.071 nan 8.290 nan 0.000 0.505 193 K N -0.665 119.736 120.400 0.002 0.000 2.402 193 K HA 0.543 4.863 4.320 0.000 0.000 0.204 193 K C 1.501 178.102 176.600 0.002 0.000 1.056 193 K CA 0.327 56.614 56.287 0.002 0.000 1.069 193 K CB 0.934 33.435 32.500 0.001 0.000 0.888 193 K HN 0.568 nan 8.250 nan 0.000 0.546 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486