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 3bcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPEHVDWRAK GAVIPLKNQG KcGSCWAFST VTTVESINQI RTGNLISLSE DATA SEQUENCE QQLVDcSKKN HGcKGGYFDR AYQYIIANGG IDTEANYPYK AFQGPcRAAK DATA SEQUENCE KVVRIDGCKG VPQCNENALK NAVASQPSVV AIDASSKQFQ HYKGGIFTGP DATA SEQUENCE cGTKLNHGVV IVGYGKDYWI VRNSWGRHWG EQGYTRMKRV GGCGLcGIAR DATA SEQUENCE LPFYPTKA? 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.074 0.000 1.165 1 L CA 0.000 54.874 54.840 0.057 0.000 0.813 1 L CB 0.000 42.117 42.059 0.097 0.000 0.961 2 P HA 0.176 nan 4.420 nan 0.000 0.269 2 P C 0.290 177.692 177.300 0.170 0.000 1.252 2 P CA -0.156 62.990 63.100 0.076 0.000 0.780 2 P CB 0.684 32.388 31.700 0.007 0.000 0.829 3 E N 1.128 121.395 120.200 0.112 0.000 2.200 3 E HA -0.253 4.122 4.350 0.040 0.000 0.211 3 E C 0.303 177.084 176.600 0.303 0.000 1.048 3 E CA 1.581 58.057 56.400 0.126 0.000 0.851 3 E CB -0.045 29.683 29.700 0.047 0.000 0.747 3 E HN 0.642 nan 8.360 nan 0.000 0.462 4 H N -1.486 117.623 119.070 0.065 0.000 2.782 4 H HA 0.400 4.981 4.556 0.042 0.000 0.347 4 H C -1.517 173.621 175.328 -0.315 0.000 1.038 4 H CA -0.838 55.155 56.048 -0.092 0.000 1.255 4 H CB 1.806 31.521 29.762 -0.078 0.000 1.623 4 H HN -0.057 nan 8.280 nan 0.000 0.525 5 V N 3.460 123.142 119.914 -0.385 0.000 2.686 5 V HA 0.445 4.589 4.120 0.040 0.000 0.306 5 V C -1.701 174.136 176.094 -0.430 0.000 1.065 5 V CA -0.564 61.420 62.300 -0.527 0.000 0.894 5 V CB 1.984 33.425 31.823 -0.636 0.000 1.004 5 V HN 0.870 nan 8.190 nan 0.000 0.424 6 D N 4.239 124.377 120.400 -0.437 0.000 2.620 6 D HA 0.461 5.125 4.640 0.040 0.000 0.252 6 D C -0.227 175.901 176.300 -0.288 0.000 1.207 6 D CA -0.271 53.576 54.000 -0.255 0.000 0.884 6 D CB 1.527 42.215 40.800 -0.186 0.000 1.262 6 D HN 0.680 nan 8.370 nan 0.000 0.552 7 W N 2.509 123.774 121.300 -0.058 0.000 3.256 7 W HA 0.210 4.893 4.660 0.039 0.000 0.269 7 W C 1.912 178.416 176.519 -0.024 0.000 1.310 7 W CA -0.340 56.984 57.345 -0.035 0.000 1.673 7 W CB 0.387 29.840 29.460 -0.013 0.000 1.115 7 W HN 0.290 nan 8.180 nan 0.000 0.686 8 R N -0.163 120.408 120.500 0.119 0.000 2.140 8 R HA 0.069 4.433 4.340 0.040 0.000 0.213 8 R C 2.200 178.519 176.300 0.032 0.000 1.059 8 R CA 1.130 57.272 56.100 0.069 0.000 1.000 8 R CB -0.301 29.979 30.300 -0.033 0.000 0.910 8 R HN 0.069 nan 8.270 nan 0.000 0.455 9 A N 0.745 123.552 122.820 -0.021 0.000 2.178 9 A HA 0.008 4.353 4.320 0.040 0.000 0.211 9 A C 1.504 179.070 177.584 -0.031 0.000 1.157 9 A CA 0.624 52.637 52.037 -0.040 0.000 0.780 9 A CB 0.086 19.032 19.000 -0.090 0.000 0.828 9 A HN 0.091 nan 8.150 nan 0.000 0.476 10 K N -1.048 119.345 120.400 -0.012 0.000 2.418 10 K HA 0.160 4.505 4.320 0.040 0.000 0.195 10 K C 0.946 177.584 176.600 0.064 0.000 1.035 10 K CA 0.521 56.812 56.287 0.007 0.000 1.003 10 K CB 0.022 32.525 32.500 0.004 0.000 0.793 10 K HN 0.613 nan 8.250 nan 0.000 0.494 11 G N 0.682 109.529 108.800 0.078 0.000 2.132 11 G HA2 -0.284 3.700 3.960 0.040 0.000 0.228 11 G HA3 -0.284 3.700 3.960 0.040 0.000 0.228 11 G C 0.583 175.544 174.900 0.102 0.000 1.000 11 G CA 0.281 45.428 45.100 0.077 0.000 0.693 11 G HN 0.387 nan 8.290 nan 0.000 0.515 12 A N -1.232 121.679 122.820 0.151 0.000 2.140 12 A HA 0.681 5.025 4.320 0.040 0.000 0.209 12 A C 1.020 178.670 177.584 0.109 0.000 1.181 12 A CA 1.198 53.322 52.037 0.145 0.000 0.824 12 A CB 0.642 19.787 19.000 0.242 0.000 0.879 12 A HN 1.012 nan 8.150 nan 0.000 0.480 13 V N 2.474 122.471 119.914 0.138 0.000 2.370 13 V HA 0.260 4.405 4.120 0.040 0.000 0.279 13 V C 0.290 176.460 176.094 0.128 0.000 1.029 13 V CA -0.611 61.770 62.300 0.136 0.000 0.870 13 V CB 1.238 33.174 31.823 0.188 0.000 0.984 13 V HN 0.365 nan 8.190 nan 0.000 0.451 14 I N 6.852 127.483 120.570 0.102 0.000 3.194 14 I HA 0.184 4.379 4.170 0.040 0.000 0.283 14 I C -1.482 174.701 176.117 0.111 0.000 1.199 14 I CA -1.186 60.165 61.300 0.085 0.000 1.328 14 I CB 1.102 39.131 38.000 0.049 0.000 1.404 14 I HN 0.449 nan 8.210 nan 0.000 0.618 15 P HA 0.056 nan 4.420 nan 0.000 0.272 15 P C -0.628 176.712 177.300 0.067 0.000 1.240 15 P CA -0.436 62.724 63.100 0.100 0.000 0.791 15 P CB 0.257 32.005 31.700 0.079 0.000 0.978 16 L N 0.119 121.363 121.223 0.035 0.000 2.516 16 L HA 0.054 4.419 4.340 0.040 0.000 0.288 16 L C 0.711 177.581 176.870 0.001 0.000 1.246 16 L CA 0.793 55.600 54.840 -0.055 0.000 0.844 16 L CB -0.979 41.017 42.059 -0.106 0.000 1.106 16 L HN 0.495 nan 8.230 nan 0.000 0.509 17 K N 1.092 121.503 120.400 0.019 0.000 2.323 17 K HA 0.179 4.523 4.320 0.040 0.000 0.232 17 K C -0.123 176.496 176.600 0.032 0.000 1.068 17 K CA 0.081 56.419 56.287 0.086 0.000 0.892 17 K CB 0.183 32.845 32.500 0.271 0.000 1.207 17 K HN 0.840 nan 8.250 nan 0.000 0.456 18 N N 0.841 119.499 118.700 -0.070 0.000 3.880 18 N HA -0.102 4.663 4.740 0.040 0.000 0.257 18 N C -0.022 175.177 175.510 -0.519 0.000 1.868 18 N CA 0.239 53.169 53.050 -0.200 0.000 2.168 18 N CB -0.416 38.011 38.487 -0.100 0.000 0.796 18 N HN 0.394 nan 8.380 nan 0.000 0.517 19 Q N 1.748 121.028 119.800 -0.866 0.000 2.311 19 Q HA 0.264 4.628 4.340 0.040 0.000 0.203 19 Q C 1.221 177.050 176.000 -0.284 0.000 0.954 19 Q CA 0.828 55.950 55.803 -1.135 0.000 0.885 19 Q CB 0.190 28.300 28.738 -1.047 0.000 0.963 19 Q HN 0.851 nan 8.270 nan 0.000 0.471 20 G N 1.467 110.172 108.800 -0.158 0.000 2.782 20 G HA2 -0.268 3.716 3.960 0.040 0.000 0.228 20 G HA3 -0.268 3.716 3.960 0.040 0.000 0.228 20 G C -0.699 174.182 174.900 -0.032 0.000 1.372 20 G CA -0.298 44.786 45.100 -0.026 0.000 0.862 20 G HN 0.136 nan 8.290 nan 0.000 0.547 21 K N -0.363 120.028 120.400 -0.015 0.000 3.319 21 K HA 0.359 4.703 4.320 0.040 0.000 0.296 21 K C 0.390 177.004 176.600 0.023 0.000 0.916 21 K CA 0.739 57.009 56.287 -0.029 0.000 1.103 21 K CB -0.814 31.668 32.500 -0.030 0.000 1.142 21 K HN 0.925 nan 8.250 nan 0.000 0.416 22 c N -0.726 117.905 118.600 0.052 0.000 2.431 22 c HA 0.628 5.222 4.570 0.040 0.000 0.321 22 c C 1.083 175.237 174.090 0.107 0.000 1.202 22 c CA -0.987 55.404 56.329 0.104 0.000 1.398 22 c CB 0.668 43.283 42.510 0.175 0.000 2.047 22 c HN 0.653 nan 8.230 nan 0.000 0.465 23 G N 4.197 113.079 108.800 0.137 0.000 3.090 23 G HA2 0.280 4.264 3.960 0.040 0.000 0.259 23 G HA3 0.280 4.264 3.960 0.040 0.000 0.259 23 G C 0.783 175.851 174.900 0.280 0.000 0.797 23 G CA 0.502 45.712 45.100 0.183 0.000 2.032 23 G HN 1.330 nan 8.290 nan 0.000 0.614 24 S N -1.145 114.628 115.700 0.123 0.000 2.651 24 S HA -0.004 4.490 4.470 0.040 0.000 0.246 24 S C 2.037 176.439 174.600 -0.331 0.000 1.039 24 S CA 0.136 58.241 58.200 -0.158 0.000 1.013 24 S CB -0.845 62.340 63.200 -0.024 0.000 0.861 24 S HN 0.706 nan 8.310 nan 0.000 0.485 25 C N 0.955 120.174 119.300 -0.134 0.000 2.401 25 C HA -0.098 4.386 4.460 0.040 0.000 0.276 25 C C 2.713 177.578 174.990 -0.208 0.000 1.233 25 C CA 0.778 59.661 59.018 -0.224 0.000 1.753 25 C CB -2.119 25.377 27.740 -0.407 0.000 2.029 25 C HN 0.899 nan 8.230 nan 0.000 0.478 26 W N 2.510 123.712 121.300 -0.163 0.000 2.364 26 W HA 0.044 4.727 4.660 0.038 0.000 0.281 26 W C 2.044 178.503 176.519 -0.099 0.000 1.219 26 W CA 1.430 58.617 57.345 -0.264 0.000 1.220 26 W CB -1.297 27.975 29.460 -0.313 0.000 1.127 26 W HN 0.527 nan 8.180 nan 0.000 0.556 27 A N 0.692 122.931 122.820 -0.967 0.000 1.871 27 A HA 0.058 4.403 4.320 0.040 0.000 0.211 27 A C 1.847 179.219 177.584 -0.352 0.000 1.207 27 A CA 0.837 52.379 52.037 -0.825 0.000 0.620 27 A CB -1.383 16.884 19.000 -1.221 0.000 0.860 27 A HN 0.076 nan 8.150 nan 0.000 0.450 28 F N 2.034 121.749 119.950 -0.391 0.000 2.063 28 F HA -0.290 4.262 4.527 0.042 0.000 0.298 28 F C 3.066 178.778 175.800 -0.146 0.000 1.109 28 F CA 2.103 59.959 58.000 -0.241 0.000 1.212 28 F CB -0.625 38.237 39.000 -0.229 0.000 0.973 28 F HN 0.352 nan 8.300 nan 0.000 0.480 29 S N -1.613 114.140 115.700 0.088 0.000 2.343 29 S HA -0.258 4.236 4.470 0.040 0.000 0.219 29 S C 2.106 176.736 174.600 0.051 0.000 1.033 29 S CA 1.665 59.924 58.200 0.099 0.000 1.014 29 S CB -1.451 61.882 63.200 0.223 0.000 0.915 29 S HN 0.428 nan 8.310 nan 0.000 0.435 30 T N 0.614 115.220 114.554 0.087 0.000 2.977 30 T HA 0.019 4.393 4.350 0.040 0.000 0.271 30 T C 1.475 176.126 174.700 -0.082 0.000 1.105 30 T CA 1.131 63.161 62.100 -0.117 0.000 1.116 30 T CB -0.541 68.162 68.868 -0.274 0.000 0.878 30 T HN 0.254 nan 8.240 nan 0.000 0.509 31 V N 0.424 120.289 119.914 -0.083 0.000 2.825 31 V HA 0.024 4.169 4.120 0.040 0.000 0.246 31 V C 2.713 178.772 176.094 -0.057 0.000 1.068 31 V CA 1.682 63.930 62.300 -0.087 0.000 1.088 31 V CB -0.347 31.357 31.823 -0.198 0.000 0.733 31 V HN 0.444 nan 8.190 nan 0.000 0.468 32 T N 0.293 114.815 114.554 -0.053 0.000 3.072 32 T HA -0.111 4.263 4.350 0.040 0.000 0.266 32 T C 1.922 176.618 174.700 -0.005 0.000 1.127 32 T CA 1.630 63.714 62.100 -0.027 0.000 1.107 32 T CB -0.205 68.661 68.868 -0.003 0.000 0.910 32 T HN 0.767 nan 8.240 nan 0.000 0.513 33 T N -0.222 114.342 114.554 0.017 0.000 2.937 33 T HA 0.023 4.397 4.350 0.040 0.000 0.260 33 T C 1.980 176.694 174.700 0.024 0.000 1.051 33 T CA 0.483 62.598 62.100 0.026 0.000 1.141 33 T CB -0.637 68.294 68.868 0.105 0.000 0.879 33 T HN 0.214 nan 8.240 nan 0.000 0.459 34 V N 1.950 121.904 119.914 0.067 0.000 3.141 34 V HA -0.023 4.121 4.120 0.040 0.000 0.265 34 V C 2.438 178.535 176.094 0.005 0.000 1.126 34 V CA 1.261 63.593 62.300 0.052 0.000 1.141 34 V CB -0.805 31.072 31.823 0.090 0.000 0.743 34 V HN 0.583 nan 8.190 nan 0.000 0.492 35 E N 0.084 120.278 120.200 -0.009 0.000 2.086 35 E HA -0.080 4.294 4.350 0.040 0.000 0.190 35 E C 2.258 178.842 176.600 -0.028 0.000 0.975 35 E CA 1.258 57.648 56.400 -0.017 0.000 0.813 35 E CB -0.117 29.573 29.700 -0.017 0.000 0.768 35 E HN 0.474 nan 8.360 nan 0.000 0.457 36 S N 0.623 116.290 115.700 -0.055 0.000 2.496 36 S HA -0.011 4.483 4.470 0.040 0.000 0.224 36 S C 1.790 176.296 174.600 -0.157 0.000 0.996 36 S CA 0.111 58.251 58.200 -0.100 0.000 0.927 36 S CB 0.104 63.212 63.200 -0.153 0.000 0.774 36 S HN 0.108 nan 8.310 nan 0.000 0.524 37 I N 2.733 123.222 120.570 -0.135 0.000 2.500 37 I HA 0.037 4.231 4.170 0.040 0.000 0.252 37 I C 1.858 177.929 176.117 -0.077 0.000 1.142 37 I CA 0.863 62.080 61.300 -0.139 0.000 1.451 37 I CB -0.292 37.646 38.000 -0.103 0.000 1.093 37 I HN 0.194 nan 8.210 nan 0.000 0.430 38 N N 0.215 118.888 118.700 -0.046 0.000 2.457 38 N HA -0.124 4.640 4.740 0.040 0.000 0.180 38 N C 0.798 176.300 175.510 -0.013 0.000 1.050 38 N CA 0.436 53.473 53.050 -0.022 0.000 0.906 38 N CB 0.134 38.615 38.487 -0.010 0.000 0.968 38 N HN 0.290 nan 8.380 nan 0.000 0.445 39 Q N 0.838 120.627 119.800 -0.018 0.000 2.730 39 Q HA 0.299 4.663 4.340 0.040 0.000 0.244 39 Q C 0.098 176.105 176.000 0.012 0.000 1.176 39 Q CA -0.228 55.580 55.803 0.008 0.000 1.024 39 Q CB -0.036 28.715 28.738 0.021 0.000 1.215 39 Q HN 0.447 nan 8.270 nan 0.000 0.542 40 I N -0.415 120.162 120.570 0.013 0.000 4.955 40 I HA -0.079 4.116 4.170 0.040 0.000 0.304 40 I C 1.453 177.586 176.117 0.026 0.000 1.074 40 I CA 0.071 61.389 61.300 0.032 0.000 1.521 40 I CB 0.314 38.289 38.000 -0.042 0.000 2.041 40 I HN 0.218 nan 8.210 nan 0.000 0.595 41 R N 0.426 120.928 120.500 0.003 0.000 2.103 41 R HA 0.099 4.463 4.340 0.040 0.000 0.212 41 R C 2.029 178.335 176.300 0.009 0.000 1.107 41 R CA 1.759 57.863 56.100 0.005 0.000 1.025 41 R CB -0.490 29.806 30.300 -0.006 0.000 0.929 41 R HN 0.425 nan 8.270 nan 0.000 0.456 42 T N -2.141 112.417 114.554 0.006 0.000 2.937 42 T HA 0.104 4.478 4.350 0.040 0.000 0.260 42 T C 1.595 176.303 174.700 0.014 0.000 1.051 42 T CA 1.253 63.358 62.100 0.008 0.000 1.141 42 T CB 0.179 69.050 68.868 0.005 0.000 0.879 42 T HN 0.449 nan 8.240 nan 0.000 0.459 43 G N 1.283 110.094 108.800 0.018 0.000 2.176 43 G HA2 -0.181 3.803 3.960 0.040 0.000 0.232 43 G HA3 -0.181 3.803 3.960 0.040 0.000 0.232 43 G C -0.244 174.670 174.900 0.023 0.000 0.986 43 G CA -0.109 45.005 45.100 0.024 0.000 0.643 43 G HN 0.673 nan 8.290 nan 0.000 0.522 44 N N 0.178 118.889 118.700 0.018 0.000 2.421 44 N HA 0.575 5.339 4.740 0.040 0.000 0.285 44 N C -0.467 175.054 175.510 0.019 0.000 1.027 44 N CA -0.427 52.633 53.050 0.018 0.000 0.918 44 N CB 1.744 40.240 38.487 0.014 0.000 1.152 44 N HN 0.227 nan 8.380 nan 0.000 0.485 45 L N 3.482 124.718 121.223 0.023 0.000 2.313 45 L HA 0.459 4.823 4.340 0.040 0.000 0.273 45 L C -0.971 175.911 176.870 0.021 0.000 1.028 45 L CA -0.703 54.151 54.840 0.024 0.000 0.871 45 L CB 0.342 42.422 42.059 0.035 0.000 1.242 45 L HN 0.431 nan 8.230 nan 0.000 0.434 46 I N 2.525 123.103 120.570 0.014 0.000 2.648 46 I HA 0.349 4.543 4.170 0.040 0.000 0.304 46 I C -0.135 175.984 176.117 0.004 0.000 1.009 46 I CA 0.016 61.323 61.300 0.012 0.000 1.114 46 I CB 2.351 40.359 38.000 0.012 0.000 1.293 46 I HN 0.366 nan 8.210 nan 0.000 0.449 47 S N 6.781 122.482 115.700 0.002 0.000 2.434 47 S HA 0.559 5.053 4.470 0.040 0.000 0.318 47 S C -0.331 174.255 174.600 -0.024 0.000 1.062 47 S CA -0.704 57.487 58.200 -0.015 0.000 1.116 47 S CB -0.564 62.631 63.200 -0.007 0.000 0.977 47 S HN 0.506 nan 8.310 nan 0.000 0.480 48 L N 2.874 124.071 121.223 -0.042 0.000 2.479 48 L HA 0.425 4.789 4.340 0.040 0.000 0.248 48 L C 0.970 177.788 176.870 -0.086 0.000 1.205 48 L CA -0.618 54.196 54.840 -0.043 0.000 0.817 48 L CB 0.429 42.463 42.059 -0.041 0.000 1.162 48 L HN 0.482 nan 8.230 nan 0.000 0.486 49 S N -0.663 114.991 115.700 -0.077 0.000 2.452 49 S HA 0.162 4.656 4.470 0.040 0.000 0.284 49 S C 0.508 174.962 174.600 -0.243 0.000 1.171 49 S CA -0.572 57.550 58.200 -0.130 0.000 1.064 49 S CB 0.839 63.984 63.200 -0.092 0.000 0.967 49 S HN 0.586 nan 8.310 nan 0.000 0.484 50 E N 2.842 122.863 120.200 -0.297 0.000 2.435 50 E HA 0.014 4.388 4.350 0.040 0.000 0.195 50 E C 1.633 178.082 176.600 -0.251 0.000 1.029 50 E CA 0.348 56.517 56.400 -0.384 0.000 0.865 50 E CB 0.095 29.359 29.700 -0.726 0.000 0.833 50 E HN 0.635 nan 8.360 nan 0.000 0.510 51 Q N 0.329 119.984 119.800 -0.241 0.000 2.212 51 Q HA -0.028 4.336 4.340 0.040 0.000 0.199 51 Q C 1.892 177.489 176.000 -0.673 0.000 0.950 51 Q CA 1.102 56.683 55.803 -0.369 0.000 0.863 51 Q CB 0.079 28.657 28.738 -0.266 0.000 0.944 51 Q HN 0.283 nan 8.270 nan 0.000 0.465 52 Q N -0.730 118.488 119.800 -0.969 0.000 2.291 52 Q HA -0.105 4.259 4.340 0.040 0.000 0.205 52 Q C 1.528 177.261 176.000 -0.446 0.000 0.970 52 Q CA 0.705 55.909 55.803 -0.999 0.000 0.876 52 Q CB 0.106 28.452 28.738 -0.652 0.000 0.935 52 Q HN 0.412 nan 8.270 nan 0.000 0.455 53 L N -0.571 120.419 121.223 -0.389 0.000 2.102 53 L HA -0.083 4.281 4.340 0.040 0.000 0.202 53 L C 2.254 178.998 176.870 -0.210 0.000 1.076 53 L CA 0.678 55.311 54.840 -0.345 0.000 0.761 53 L CB -0.326 41.535 42.059 -0.331 0.000 0.921 53 L HN 0.152 nan 8.230 nan 0.000 0.444 54 V N 0.092 119.886 119.914 -0.199 0.000 2.626 54 V HA -0.256 3.888 4.120 0.040 0.000 0.252 54 V C 1.514 177.547 176.094 -0.103 0.000 1.067 54 V CA 1.787 64.061 62.300 -0.043 0.000 1.081 54 V CB -0.339 31.426 31.823 -0.097 0.000 0.686 54 V HN 0.414 nan 8.190 nan 0.000 0.468 55 D N -2.195 118.092 120.400 -0.189 0.000 2.346 55 D HA 0.018 4.682 4.640 0.040 0.000 0.206 55 D C 1.574 177.806 176.300 -0.113 0.000 1.001 55 D CA 0.718 54.631 54.000 -0.145 0.000 0.871 55 D CB 0.163 40.903 40.800 -0.100 0.000 0.943 55 D HN 0.483 nan 8.370 nan 0.000 0.518 56 c N -1.299 117.187 118.600 -0.191 0.000 3.449 56 c HA 0.235 4.829 4.570 0.040 0.000 0.404 56 c C 1.549 175.431 174.090 -0.346 0.000 1.383 56 c CA -0.526 55.693 56.329 -0.183 0.000 1.936 56 c CB -0.258 42.209 42.510 -0.072 0.000 2.738 56 c HN 0.131 nan 8.230 nan 0.000 0.663 57 S N 2.029 117.425 115.700 -0.507 0.000 3.456 57 S HA 0.030 4.524 4.470 0.040 0.000 0.229 57 S C 1.635 176.083 174.600 -0.253 0.000 1.416 57 S CA -0.072 57.851 58.200 -0.462 0.000 1.197 57 S CB -0.671 62.314 63.200 -0.358 0.000 1.201 57 S HN 0.592 nan 8.310 nan 0.000 0.479 58 K N 1.890 122.189 120.400 -0.167 0.000 2.163 58 K HA -0.264 4.080 4.320 0.040 0.000 0.210 58 K C 1.919 178.410 176.600 -0.181 0.000 1.048 58 K CA 1.871 58.080 56.287 -0.130 0.000 0.928 58 K CB -0.215 32.248 32.500 -0.062 0.000 0.716 58 K HN 0.452 nan 8.250 nan 0.000 0.459 59 K N 0.266 120.557 120.400 -0.181 0.000 2.160 59 K HA -0.160 4.184 4.320 0.040 0.000 0.206 59 K C 0.741 177.073 176.600 -0.447 0.000 1.047 59 K CA 1.493 57.654 56.287 -0.209 0.000 0.930 59 K CB 0.025 32.439 32.500 -0.142 0.000 0.720 59 K HN 0.235 nan 8.250 nan 0.000 0.450 60 N N -0.471 117.845 118.700 -0.640 0.000 2.562 60 N HA 0.095 4.859 4.740 0.040 0.000 0.299 60 N C -0.384 174.339 175.510 -1.311 0.000 1.344 60 N CA 0.061 52.377 53.050 -1.223 0.000 0.914 60 N CB 0.341 37.992 38.487 -1.393 0.000 1.101 60 N HN 0.150 nan 8.380 nan 0.000 0.527 61 H N -0.683 118.078 119.070 -0.515 0.000 2.597 61 H HA 0.268 4.848 4.556 0.040 0.000 0.225 61 H C 1.148 176.446 175.328 -0.049 0.000 1.422 61 H CA -0.135 55.767 56.048 -0.242 0.000 1.335 61 H CB -0.131 29.493 29.762 -0.231 0.000 1.783 61 H HN 0.734 nan 8.280 nan 0.000 0.513 62 G N 0.822 109.709 108.800 0.146 0.000 2.850 62 G HA2 -0.450 3.534 3.960 0.040 0.000 0.353 62 G HA3 -0.450 3.534 3.960 0.040 0.000 0.353 62 G C 1.435 176.591 174.900 0.426 0.000 0.983 62 G CA 1.533 46.822 45.100 0.316 0.000 0.832 62 G HN 0.584 nan 8.290 nan 0.000 0.889 63 c N 1.855 120.600 118.600 0.242 0.000 2.626 63 c HA 0.366 4.961 4.570 0.040 0.000 0.266 63 c C 1.261 175.474 174.090 0.204 0.000 1.317 63 c CA 0.684 57.151 56.329 0.228 0.000 1.716 63 c CB -1.107 41.496 42.510 0.154 0.000 1.819 63 c HN 0.637 nan 8.230 nan 0.000 0.578 64 K N 0.636 121.144 120.400 0.181 0.000 2.954 64 K HA 0.531 4.875 4.320 0.040 0.000 0.171 64 K C -0.118 176.523 176.600 0.067 0.000 1.079 64 K CA 0.028 56.378 56.287 0.104 0.000 0.908 64 K CB 0.354 32.876 32.500 0.037 0.000 1.142 64 K HN 0.204 nan 8.250 nan 0.000 0.613 65 G N -0.166 108.691 108.800 0.094 0.000 2.539 65 G HA2 0.316 4.300 3.960 0.040 0.000 0.686 65 G HA3 0.316 4.300 3.960 0.040 0.000 0.686 65 G C -0.541 174.071 174.900 -0.480 0.000 1.258 65 G CA -0.559 44.516 45.100 -0.042 0.000 0.846 65 G HN 0.896 nan 8.290 nan 0.000 0.647 66 G N -0.709 107.751 108.800 -0.566 0.000 2.377 66 G HA2 0.663 4.647 3.960 0.040 0.000 0.297 66 G HA3 0.663 4.647 3.960 0.040 0.000 0.297 66 G C -1.955 172.750 174.900 -0.327 0.000 1.547 66 G CA -0.379 44.072 45.100 -1.081 0.000 0.833 66 G HN 1.440 nan 8.290 nan 0.000 0.583 67 Y N -0.363 119.632 120.300 -0.509 0.000 2.602 67 Y HA 0.700 5.273 4.550 0.039 0.000 0.342 67 Y C 0.677 176.380 175.900 -0.328 0.000 1.029 67 Y CA -1.721 56.150 58.100 -0.381 0.000 1.080 67 Y CB 1.846 40.168 38.460 -0.230 0.000 1.284 67 Y HN 0.408 nan 8.280 nan 0.000 0.485 68 F N -0.071 119.766 119.950 -0.190 0.000 2.219 68 F HA -0.003 4.547 4.527 0.039 0.000 0.294 68 F C 1.276 176.897 175.800 -0.298 0.000 1.086 68 F CA 0.883 58.710 58.000 -0.289 0.000 1.330 68 F CB -0.325 38.490 39.000 -0.307 0.000 1.047 68 F HN 0.431 nan 8.300 nan 0.000 0.495 69 D N -0.222 120.103 120.400 -0.125 0.000 2.948 69 D HA 0.134 4.798 4.640 0.040 0.000 0.241 69 D C 1.122 177.417 176.300 -0.008 0.000 1.198 69 D CA 0.443 54.367 54.000 -0.126 0.000 0.926 69 D CB -0.010 40.732 40.800 -0.096 0.000 1.151 69 D HN 0.035 nan 8.370 nan 0.000 0.441 70 R N -1.316 119.188 120.500 0.007 0.000 2.284 70 R HA 0.248 4.612 4.340 0.040 0.000 0.204 70 R C 1.115 177.439 176.300 0.040 0.000 0.736 70 R CA 0.468 56.573 56.100 0.010 0.000 1.059 70 R CB 0.006 30.276 30.300 -0.050 0.000 1.581 70 R HN 0.082 nan 8.270 nan 0.000 0.450 71 A N -0.672 122.173 122.820 0.043 0.000 1.973 71 A HA 0.133 4.477 4.320 0.040 0.000 0.210 71 A C 1.176 178.830 177.584 0.117 0.000 1.200 71 A CA 0.626 52.724 52.037 0.101 0.000 0.707 71 A CB -0.254 18.803 19.000 0.095 0.000 0.862 71 A HN 0.169 nan 8.150 nan 0.000 0.461 72 Y N -0.026 120.332 120.300 0.097 0.000 2.109 72 Y HA -0.175 4.400 4.550 0.040 0.000 0.285 72 Y C 2.687 178.607 175.900 0.034 0.000 1.131 72 Y CA 1.791 59.914 58.100 0.038 0.000 1.121 72 Y CB -0.885 37.538 38.460 -0.062 0.000 0.987 72 Y HN 0.312 nan 8.280 nan 0.000 0.495 73 Q N -0.758 119.158 119.800 0.193 0.000 2.152 73 Q HA -0.258 4.106 4.340 0.040 0.000 0.206 73 Q C 2.099 178.149 176.000 0.083 0.000 0.985 73 Q CA 1.941 57.803 55.803 0.099 0.000 0.863 73 Q CB -0.781 27.997 28.738 0.067 0.000 0.904 73 Q HN 0.629 nan 8.270 nan 0.000 0.422 74 Y N 0.287 120.611 120.300 0.040 0.000 2.070 74 Y HA -0.233 4.341 4.550 0.041 0.000 0.280 74 Y C 1.629 177.550 175.900 0.034 0.000 1.148 74 Y CA 2.041 60.157 58.100 0.027 0.000 1.125 74 Y CB -0.363 38.112 38.460 0.025 0.000 0.975 74 Y HN 0.145 nan 8.280 nan 0.000 0.492 75 I N -0.052 120.458 120.570 -0.099 0.000 2.530 75 I HA -0.286 3.908 4.170 0.040 0.000 0.257 75 I C 2.055 178.086 176.117 -0.144 0.000 1.179 75 I CA 1.417 62.627 61.300 -0.150 0.000 1.440 75 I CB -0.445 37.621 38.000 0.111 0.000 1.087 75 I HN 0.335 nan 8.210 nan 0.000 0.440 76 I N 0.695 121.212 120.570 -0.088 0.000 2.512 76 I HA -0.041 4.153 4.170 0.040 0.000 0.247 76 I C 2.721 178.780 176.117 -0.098 0.000 1.094 76 I CA 0.809 62.069 61.300 -0.067 0.000 1.427 76 I CB -0.377 37.606 38.000 -0.027 0.000 1.149 76 I HN 0.057 nan 8.210 nan 0.000 0.438 77 A N 0.807 123.562 122.820 -0.108 0.000 2.125 77 A HA -0.218 4.126 4.320 0.040 0.000 0.219 77 A C 1.851 179.350 177.584 -0.142 0.000 1.156 77 A CA 2.076 54.055 52.037 -0.098 0.000 0.671 77 A CB -0.821 18.140 19.000 -0.065 0.000 0.794 77 A HN 0.529 nan 8.150 nan 0.000 0.459 78 N N -1.741 116.808 118.700 -0.250 0.000 2.280 78 N HA 0.249 5.013 4.740 0.040 0.000 0.192 78 N C 1.001 176.415 175.510 -0.159 0.000 1.109 78 N CA 1.247 54.143 53.050 -0.256 0.000 0.855 78 N CB 0.242 38.420 38.487 -0.514 0.000 0.974 78 N HN 0.464 nan 8.380 nan 0.000 0.482 79 G N -1.691 107.034 108.800 -0.124 0.000 2.217 79 G HA2 -0.029 3.955 3.960 0.040 0.000 0.246 79 G HA3 -0.029 3.955 3.960 0.040 0.000 0.246 79 G C 0.556 175.418 174.900 -0.062 0.000 0.990 79 G CA -0.070 44.986 45.100 -0.073 0.000 0.627 79 G HN 1.054 nan 8.290 nan 0.000 0.522 80 G N -1.298 107.448 108.800 -0.090 0.000 2.357 80 G HA2 0.505 4.489 3.960 0.040 0.000 0.289 80 G HA3 0.505 4.489 3.960 0.040 0.000 0.289 80 G C -1.196 173.687 174.900 -0.028 0.000 1.302 80 G CA 0.009 45.081 45.100 -0.048 0.000 0.936 80 G HN 1.526 nan 8.290 nan 0.000 0.513 81 I N -0.224 120.357 120.570 0.019 0.000 2.846 81 I HA 0.743 4.937 4.170 0.040 0.000 0.307 81 I C -0.873 175.279 176.117 0.059 0.000 1.053 81 I CA -0.987 60.347 61.300 0.056 0.000 1.050 81 I CB 2.110 40.139 38.000 0.049 0.000 1.239 81 I HN 0.608 nan 8.210 nan 0.000 0.439 82 D N 2.322 122.775 120.400 0.088 0.000 2.272 82 D HA 0.320 4.984 4.640 0.040 0.000 0.247 82 D C -0.579 175.772 176.300 0.084 0.000 0.990 82 D CA -0.069 53.999 54.000 0.113 0.000 0.931 82 D CB 1.862 42.800 40.800 0.230 0.000 1.195 82 D HN 0.699 nan 8.370 nan 0.000 0.477 83 T N -0.516 114.085 114.554 0.078 0.000 2.726 83 T HA 0.088 4.462 4.350 0.040 0.000 0.294 83 T C 1.145 175.889 174.700 0.073 0.000 1.013 83 T CA -0.141 61.992 62.100 0.054 0.000 0.996 83 T CB 1.121 70.016 68.868 0.044 0.000 1.016 83 T HN 0.361 nan 8.240 nan 0.000 0.529 84 E N 0.529 120.755 120.200 0.043 0.000 2.046 84 E HA 0.082 4.456 4.350 0.040 0.000 0.190 84 E C 2.406 179.058 176.600 0.086 0.000 0.982 84 E CA 1.375 57.807 56.400 0.054 0.000 0.800 84 E CB -0.913 28.798 29.700 0.017 0.000 0.756 84 E HN 0.786 nan 8.360 nan 0.000 0.449 85 A N 0.758 123.616 122.820 0.064 0.000 1.884 85 A HA -0.343 4.002 4.320 0.040 0.000 0.219 85 A C 2.012 179.635 177.584 0.065 0.000 1.197 85 A CA 2.363 54.435 52.037 0.058 0.000 0.637 85 A CB -1.175 17.850 19.000 0.042 0.000 0.827 85 A HN 0.368 nan 8.150 nan 0.000 0.450 86 N N -2.336 116.404 118.700 0.068 0.000 2.039 86 N HA -0.119 4.646 4.740 0.040 0.000 0.193 86 N C 0.254 175.802 175.510 0.064 0.000 1.044 86 N CA 1.447 54.526 53.050 0.049 0.000 0.847 86 N CB -0.142 38.377 38.487 0.053 0.000 1.030 86 N HN 0.469 nan 8.380 nan 0.000 0.422 87 Y N 2.167 122.475 120.300 0.014 0.000 2.921 87 Y HA 0.335 4.910 4.550 0.041 0.000 0.346 87 Y C -2.281 173.635 175.900 0.026 0.000 1.182 87 Y CA -3.355 54.752 58.100 0.012 0.000 1.319 87 Y CB -0.048 38.414 38.460 0.004 0.000 1.403 87 Y HN 0.099 nan 8.280 nan 0.000 0.554 88 P HA -0.090 nan 4.420 nan 0.000 0.272 88 P C -0.658 176.775 177.300 0.221 0.000 1.254 88 P CA 0.110 63.327 63.100 0.194 0.000 0.795 88 P CB 1.240 33.027 31.700 0.145 0.000 1.022 89 Y N 0.439 120.791 120.300 0.087 0.000 2.310 89 Y HA 0.181 4.755 4.550 0.040 0.000 0.326 89 Y C 1.626 177.607 175.900 0.135 0.000 1.151 89 Y CA 0.283 58.439 58.100 0.094 0.000 1.195 89 Y CB 1.190 39.711 38.460 0.102 0.000 1.210 89 Y HN 0.251 nan 8.280 nan 0.000 0.483 90 K N 3.503 123.709 120.400 -0.323 0.000 2.474 90 K HA 0.313 4.658 4.320 0.040 0.000 0.204 90 K C 0.189 176.780 176.600 -0.015 0.000 1.220 90 K CA 0.565 56.843 56.287 -0.016 0.000 0.966 90 K CB 1.020 33.651 32.500 0.219 0.000 1.049 90 K HN 0.785 nan 8.250 nan 0.000 0.554 91 A N 1.606 124.163 122.820 -0.440 0.000 3.194 91 A HA -0.177 4.167 4.320 0.040 0.000 0.235 91 A C -0.246 177.430 177.584 0.153 0.000 1.339 91 A CA 1.139 53.147 52.037 -0.050 0.000 0.930 91 A CB -2.475 16.655 19.000 0.215 0.000 1.101 91 A HN 0.468 nan 8.150 nan 0.000 0.713 92 F N -2.465 117.359 119.950 -0.209 0.000 2.725 92 F HA 0.644 5.194 4.527 0.040 0.000 0.311 92 F C -0.896 174.849 175.800 -0.091 0.000 1.121 92 F CA -0.334 57.611 58.000 -0.091 0.000 0.978 92 F CB 0.365 39.333 39.000 -0.054 0.000 1.274 92 F HN 0.373 nan 8.300 nan 0.000 0.440 93 Q N 1.531 121.059 119.800 -0.453 0.000 2.535 93 Q HA 0.634 4.998 4.340 0.040 0.000 0.228 93 Q C -0.065 175.420 176.000 -0.859 0.000 1.062 93 Q CA 0.614 56.111 55.803 -0.509 0.000 0.967 93 Q CB 1.043 29.664 28.738 -0.195 0.000 1.273 93 Q HN 1.246 nan 8.270 nan 0.000 0.554 94 G N 0.764 109.275 108.800 -0.482 0.000 2.428 94 G HA2 0.324 4.308 3.960 0.040 0.000 0.305 94 G HA3 0.324 4.308 3.960 0.040 0.000 0.305 94 G C -2.942 171.866 174.900 -0.154 0.000 1.260 94 G CA -0.992 43.894 45.100 -0.357 0.000 0.853 94 G HN 0.537 nan 8.290 nan 0.000 0.480 95 P HA 0.376 nan 4.420 nan 0.000 0.272 95 P C -0.408 176.899 177.300 0.011 0.000 1.254 95 P CA -0.223 62.864 63.100 -0.022 0.000 0.795 95 P CB 0.785 32.483 31.700 -0.003 0.000 1.022 96 c N 2.119 120.742 118.600 0.039 0.000 2.335 96 c HA 0.374 4.968 4.570 0.040 0.000 0.318 96 c C 0.695 174.850 174.090 0.108 0.000 1.150 96 c CA -0.717 55.672 56.329 0.099 0.000 1.466 96 c CB -1.142 41.411 42.510 0.072 0.000 2.024 96 c HN 0.471 nan 8.230 nan 0.000 0.429 97 R N 3.447 124.021 120.500 0.123 0.000 3.073 97 R HA 0.258 4.623 4.340 0.040 0.000 0.290 97 R C 0.550 176.864 176.300 0.023 0.000 1.130 97 R CA 0.650 56.751 56.100 0.001 0.000 1.186 97 R CB 0.454 30.626 30.300 -0.215 0.000 1.166 97 R HN 0.848 nan 8.270 nan 0.000 0.563 98 A N 1.465 124.265 122.820 -0.034 0.000 3.168 98 A HA 0.416 4.760 4.320 0.040 0.000 0.260 98 A C 0.026 177.597 177.584 -0.021 0.000 1.598 98 A CA -0.031 51.999 52.037 -0.011 0.000 1.285 98 A CB -0.527 18.460 19.000 -0.021 0.000 1.149 98 A HN 0.669 nan 8.150 nan 0.000 0.630 99 A N 1.632 124.468 122.820 0.027 0.000 2.287 99 A HA 0.605 4.949 4.320 0.040 0.000 0.273 99 A C 0.603 178.224 177.584 0.063 0.000 1.091 99 A CA -0.584 51.484 52.037 0.052 0.000 0.817 99 A CB 0.432 19.571 19.000 0.231 0.000 1.069 99 A HN 0.711 nan 8.150 nan 0.000 0.492 100 K N 0.129 120.562 120.400 0.056 0.000 2.148 100 K HA 0.509 4.853 4.320 0.040 0.000 0.239 100 K C -1.124 175.506 176.600 0.049 0.000 1.018 100 K CA -0.721 55.590 56.287 0.041 0.000 0.923 100 K CB 0.790 33.305 32.500 0.025 0.000 1.117 100 K HN 0.464 nan 8.250 nan 0.000 0.477 101 K N 1.255 121.671 120.400 0.028 0.000 2.423 101 K HA 0.161 4.505 4.320 0.040 0.000 0.234 101 K C 0.373 176.982 176.600 0.016 0.000 1.051 101 K CA -0.299 55.999 56.287 0.019 0.000 1.021 101 K CB 1.167 33.668 32.500 0.001 0.000 1.474 101 K HN 0.305 nan 8.250 nan 0.000 0.474 102 V N 1.099 121.028 119.914 0.024 0.000 2.719 102 V HA -0.025 4.120 4.120 0.040 0.000 0.252 102 V C 0.793 176.895 176.094 0.013 0.000 1.065 102 V CA 0.702 63.014 62.300 0.019 0.000 1.086 102 V CB 0.066 31.905 31.823 0.026 0.000 0.700 102 V HN 0.352 nan 8.190 nan 0.000 0.467 103 V N -1.095 118.827 119.914 0.012 0.000 3.206 103 V HA 0.779 4.924 4.120 0.040 0.000 0.305 103 V C -0.560 175.537 176.094 0.005 0.000 1.257 103 V CA -0.755 61.549 62.300 0.008 0.000 1.057 103 V CB 2.789 34.617 31.823 0.009 0.000 1.075 103 V HN 0.571 nan 8.190 nan 0.000 0.443 104 R N 1.124 121.626 120.500 0.003 0.000 2.832 104 R HA 0.712 5.076 4.340 0.040 0.000 0.283 104 R C -2.435 173.865 176.300 -0.001 0.000 0.998 104 R CA -0.322 55.777 56.100 -0.001 0.000 0.843 104 R CB 1.037 31.328 30.300 -0.015 0.000 1.332 104 R HN 0.777 nan 8.270 nan 0.000 0.490 105 I N -1.648 118.920 120.570 -0.004 0.000 3.191 105 I HA 0.574 4.768 4.170 0.040 0.000 0.313 105 I C -0.519 175.586 176.117 -0.020 0.000 1.193 105 I CA -0.913 60.380 61.300 -0.012 0.000 0.968 105 I CB 2.343 40.333 38.000 -0.015 0.000 1.262 105 I HN 0.582 nan 8.210 nan 0.000 0.456 106 D N 1.010 121.396 120.400 -0.023 0.000 2.162 106 D HA 0.271 4.935 4.640 0.040 0.000 0.203 106 D C 1.040 177.319 176.300 -0.034 0.000 0.967 106 D CA 1.777 55.763 54.000 -0.023 0.000 0.840 106 D CB 0.230 41.020 40.800 -0.016 0.000 0.972 106 D HN 0.861 nan 8.370 nan 0.000 0.482 107 G N -1.336 107.431 108.800 -0.055 0.000 3.454 107 G HA2 0.435 4.419 3.960 0.040 0.000 0.162 107 G HA3 0.435 4.419 3.960 0.040 0.000 0.162 107 G C -1.304 173.488 174.900 -0.180 0.000 1.223 107 G CA 0.125 45.176 45.100 -0.082 0.000 1.394 107 G HN 0.576 nan 8.290 nan 0.000 0.709 108 C N -1.353 117.824 119.300 -0.205 0.000 2.979 108 C HA 0.727 5.211 4.460 0.040 0.000 0.390 108 C C -1.582 173.290 174.990 -0.198 0.000 1.062 108 C CA -1.346 57.456 59.018 -0.360 0.000 1.057 108 C CB 0.932 28.291 27.740 -0.636 0.000 1.443 108 C HN 0.775 nan 8.230 nan 0.000 0.578 109 K N 1.411 121.623 120.400 -0.314 0.000 2.482 109 K HA 0.647 4.991 4.320 0.040 0.000 0.251 109 K C 0.188 176.484 176.600 -0.508 0.000 0.936 109 K CA 0.002 56.093 56.287 -0.325 0.000 0.791 109 K CB 2.379 34.628 32.500 -0.419 0.000 1.213 109 K HN 1.269 nan 8.250 nan 0.000 0.428 110 G N 1.498 109.986 108.800 -0.521 0.000 2.415 110 G HA2 0.391 4.376 3.960 0.040 0.000 0.269 110 G HA3 0.391 4.376 3.960 0.040 0.000 0.269 110 G C -0.197 174.310 174.900 -0.655 0.000 1.209 110 G CA -0.431 43.924 45.100 -1.242 0.000 0.835 110 G HN 0.268 nan 8.290 nan 0.000 0.534 111 V N 2.781 122.352 119.914 -0.571 0.000 2.644 111 V HA 0.270 4.414 4.120 0.040 0.000 0.295 111 V C -1.905 174.061 176.094 -0.212 0.000 1.053 111 V CA -1.794 60.349 62.300 -0.262 0.000 0.987 111 V CB 1.585 33.330 31.823 -0.130 0.000 1.006 111 V HN 0.547 nan 8.190 nan 0.000 0.472 112 P HA 0.011 nan 4.420 nan 0.000 0.260 112 P C -0.142 177.113 177.300 -0.075 0.000 1.172 112 P CA 0.309 63.360 63.100 -0.082 0.000 0.760 112 P CB 0.213 31.889 31.700 -0.040 0.000 0.773 113 Q N 2.375 122.133 119.800 -0.071 0.000 2.524 113 Q HA -0.004 4.360 4.340 0.040 0.000 0.246 113 Q C 0.857 176.846 176.000 -0.019 0.000 1.063 113 Q CA 0.129 55.902 55.803 -0.049 0.000 0.945 113 Q CB -0.231 28.488 28.738 -0.032 0.000 1.292 113 Q HN 0.844 nan 8.270 nan 0.000 0.518 114 C N -0.025 119.272 119.300 -0.005 0.000 3.188 114 C HA -0.174 4.310 4.460 0.040 0.000 0.242 114 C C -0.058 174.944 174.990 0.020 0.000 1.459 114 C CA -0.030 58.997 59.018 0.015 0.000 2.067 114 C CB -2.465 25.287 27.740 0.020 0.000 1.376 114 C HN 0.701 nan 8.230 nan 0.000 0.495 115 N N 0.289 119.001 118.700 0.021 0.000 2.607 115 N HA 0.267 5.031 4.740 0.040 0.000 0.271 115 N C 0.568 176.113 175.510 0.059 0.000 1.142 115 N CA -0.465 52.604 53.050 0.030 0.000 0.810 115 N CB 1.012 39.506 38.487 0.013 0.000 1.306 115 N HN 0.704 nan 8.380 nan 0.000 0.536 116 E N 1.192 121.451 120.200 0.098 0.000 2.250 116 E HA -0.027 4.347 4.350 0.040 0.000 0.192 116 E C 0.803 177.497 176.600 0.156 0.000 0.986 116 E CA 0.330 56.845 56.400 0.191 0.000 0.849 116 E CB 0.282 30.152 29.700 0.283 0.000 0.797 116 E HN 0.470 nan 8.360 nan 0.000 0.482 117 N N 1.076 119.818 118.700 0.070 0.000 2.137 117 N HA -0.164 4.600 4.740 0.040 0.000 0.190 117 N C 1.435 176.964 175.510 0.031 0.000 1.017 117 N CA 1.573 54.634 53.050 0.019 0.000 0.859 117 N CB 0.028 38.516 38.487 0.002 0.000 1.002 117 N HN 0.139 nan 8.380 nan 0.000 0.428 118 A N -0.981 121.871 122.820 0.052 0.000 2.267 118 A HA 0.199 4.544 4.320 0.040 0.000 0.213 118 A C 1.660 179.298 177.584 0.090 0.000 1.192 118 A CA -0.064 52.007 52.037 0.056 0.000 0.851 118 A CB -0.107 18.914 19.000 0.036 0.000 0.881 118 A HN 0.304 nan 8.150 nan 0.000 0.494 119 L N 0.403 121.701 121.223 0.124 0.000 2.270 119 L HA 0.053 4.417 4.340 0.040 0.000 0.210 119 L C 2.100 179.130 176.870 0.268 0.000 1.104 119 L CA 2.230 57.155 54.840 0.141 0.000 0.804 119 L CB -0.411 41.706 42.059 0.097 0.000 0.937 119 L HN 0.439 nan 8.230 nan 0.000 0.450 120 K N -1.083 119.505 120.400 0.314 0.000 2.365 120 K HA -0.141 4.203 4.320 0.040 0.000 0.199 120 K C 1.357 178.088 176.600 0.219 0.000 1.045 120 K CA 1.190 57.641 56.287 0.274 0.000 0.962 120 K CB -0.242 32.175 32.500 -0.139 0.000 0.759 120 K HN 0.293 nan 8.250 nan 0.000 0.469 121 N N 1.649 120.446 118.700 0.161 0.000 2.092 121 N HA -0.038 4.727 4.740 0.040 0.000 0.189 121 N C 1.852 177.454 175.510 0.152 0.000 1.040 121 N CA 1.887 55.020 53.050 0.138 0.000 0.845 121 N CB -0.491 38.052 38.487 0.094 0.000 1.017 121 N HN 0.332 nan 8.380 nan 0.000 0.426 122 A N 0.343 123.245 122.820 0.136 0.000 1.865 122 A HA -0.120 4.224 4.320 0.040 0.000 0.217 122 A C 2.290 179.904 177.584 0.049 0.000 1.191 122 A CA 1.590 53.657 52.037 0.050 0.000 0.623 122 A CB -1.062 18.055 19.000 0.195 0.000 0.826 122 A HN 0.149 nan 8.150 nan 0.000 0.444 123 V N -0.413 119.624 119.914 0.206 0.000 3.026 123 V HA -0.154 3.991 4.120 0.040 0.000 0.265 123 V C 2.591 178.983 176.094 0.496 0.000 1.121 123 V CA 1.552 64.048 62.300 0.327 0.000 1.142 123 V CB -0.749 31.378 31.823 0.508 0.000 0.730 123 V HN 0.630 nan 8.190 nan 0.000 0.503 124 A N -1.855 121.230 122.820 0.442 0.000 2.195 124 A HA 0.052 4.397 4.320 0.040 0.000 0.210 124 A C 2.314 180.140 177.584 0.404 0.000 1.165 124 A CA 1.229 53.527 52.037 0.435 0.000 0.806 124 A CB -0.010 19.215 19.000 0.375 0.000 0.847 124 A HN 0.419 nan 8.150 nan 0.000 0.482 125 S N -1.146 114.728 115.700 0.290 0.000 2.514 125 S HA 0.176 4.670 4.470 0.040 0.000 0.223 125 S C 0.348 174.942 174.600 -0.010 0.000 1.046 125 S CA 0.580 58.889 58.200 0.182 0.000 0.914 125 S CB -0.012 63.167 63.200 -0.035 0.000 0.807 125 S HN 0.771 nan 8.310 nan 0.000 0.497 126 Q N -0.248 119.402 119.800 -0.249 0.000 2.736 126 Q HA 0.319 4.683 4.340 0.040 0.000 0.273 126 Q C -3.398 172.282 176.000 -0.534 0.000 0.948 126 Q CA -1.755 53.587 55.803 -0.768 0.000 0.854 126 Q CB 0.329 28.684 28.738 -0.638 0.000 1.569 126 Q HN -0.090 nan 8.270 nan 0.000 0.405 127 P HA 0.033 nan 4.420 nan 0.000 0.262 127 P C -1.001 176.235 177.300 -0.106 0.000 1.182 127 P CA 0.567 63.525 63.100 -0.238 0.000 0.761 127 P CB 0.567 32.142 31.700 -0.207 0.000 0.795 128 S N 1.596 117.285 115.700 -0.018 0.000 2.473 128 S HA 0.442 4.936 4.470 0.040 0.000 0.307 128 S C -0.041 174.537 174.600 -0.036 0.000 1.094 128 S CA -0.837 57.389 58.200 0.043 0.000 1.070 128 S CB 0.986 64.235 63.200 0.083 0.000 1.019 128 S HN 0.242 nan 8.310 nan 0.000 0.480 129 V N 1.736 121.595 119.914 -0.092 0.000 2.732 129 V HA 0.762 4.906 4.120 0.040 0.000 0.297 129 V C 0.340 176.237 176.094 -0.329 0.000 1.060 129 V CA -0.626 61.501 62.300 -0.288 0.000 1.038 129 V CB 0.281 31.698 31.823 -0.676 0.000 1.003 129 V HN 0.754 nan 8.190 nan 0.000 0.481 130 V N -0.091 119.706 119.914 -0.195 0.000 3.167 130 V HA 1.066 5.210 4.120 0.040 0.000 0.310 130 V C -0.092 176.127 176.094 0.210 0.000 1.207 130 V CA -0.595 61.684 62.300 -0.034 0.000 1.059 130 V CB 1.415 33.200 31.823 -0.064 0.000 1.079 130 V HN 1.476 nan 8.190 nan 0.000 0.446 131 A N 1.075 124.022 122.820 0.212 0.000 2.380 131 A HA 1.025 5.369 4.320 0.040 0.000 0.315 131 A C -0.595 177.061 177.584 0.121 0.000 1.101 131 A CA -0.573 51.596 52.037 0.220 0.000 0.771 131 A CB 1.482 20.614 19.000 0.221 0.000 1.287 131 A HN 1.750 nan 8.150 nan 0.000 0.436 132 I N -2.604 118.026 120.570 0.100 0.000 3.458 132 I HA 0.595 4.790 4.170 0.040 0.000 0.316 132 I C -1.150 174.958 176.117 -0.016 0.000 1.202 132 I CA -0.848 60.476 61.300 0.040 0.000 0.929 132 I CB 2.071 40.085 38.000 0.023 0.000 1.340 132 I HN 0.450 nan 8.210 nan 0.000 0.481 133 D N 1.739 122.086 120.400 -0.088 0.000 2.970 133 D HA 0.483 5.147 4.640 0.040 0.000 0.282 133 D C 0.240 176.337 176.300 -0.339 0.000 1.291 133 D CA -0.313 53.621 54.000 -0.111 0.000 0.967 133 D CB 0.456 41.242 40.800 -0.023 0.000 1.017 133 D HN 0.715 nan 8.370 nan 0.000 0.512 134 A N 1.177 123.695 122.820 -0.503 0.000 2.958 134 A HA 0.272 4.617 4.320 0.040 0.000 0.247 134 A C 1.088 178.503 177.584 -0.282 0.000 1.679 134 A CA -0.128 51.344 52.037 -0.941 0.000 1.345 134 A CB -0.141 18.335 19.000 -0.873 0.000 1.013 134 A HN 0.289 nan 8.150 nan 0.000 0.641 135 S N -0.601 115.018 115.700 -0.134 0.000 2.687 135 S HA 0.077 4.571 4.470 0.040 0.000 0.247 135 S C 1.028 175.678 174.600 0.083 0.000 1.050 135 S CA 0.284 58.487 58.200 0.006 0.000 1.063 135 S CB 0.141 63.345 63.200 0.007 0.000 1.039 135 S HN 0.842 nan 8.310 nan 0.000 0.580 136 S N 1.746 117.525 115.700 0.133 0.000 2.589 136 S HA 0.281 4.776 4.470 0.040 0.000 0.265 136 S C 0.904 175.660 174.600 0.261 0.000 1.342 136 S CA -0.376 57.950 58.200 0.211 0.000 1.005 136 S CB 0.769 64.145 63.200 0.293 0.000 0.909 136 S HN 0.216 nan 8.310 nan 0.000 0.555 137 K N 0.177 120.714 120.400 0.228 0.000 2.007 137 K HA -0.102 4.242 4.320 0.040 0.000 0.206 137 K C 2.374 179.143 176.600 0.281 0.000 1.047 137 K CA 1.233 57.654 56.287 0.225 0.000 0.937 137 K CB -0.355 32.245 32.500 0.165 0.000 0.718 137 K HN 0.628 nan 8.250 nan 0.000 0.438 138 Q N 0.629 120.596 119.800 0.279 0.000 2.170 138 Q HA -0.149 4.215 4.340 0.040 0.000 0.203 138 Q C 1.695 177.789 176.000 0.156 0.000 0.976 138 Q CA 1.398 57.362 55.803 0.269 0.000 0.858 138 Q CB -0.278 28.716 28.738 0.427 0.000 0.907 138 Q HN 0.262 nan 8.270 nan 0.000 0.433 139 F N 0.590 120.605 119.950 0.107 0.000 2.039 139 F HA -0.134 4.412 4.527 0.032 0.000 0.294 139 F C 2.006 177.983 175.800 0.295 0.000 1.130 139 F CA 1.775 59.721 58.000 -0.090 0.000 1.189 139 F CB -0.383 38.690 39.000 0.122 0.000 0.983 139 F HN 0.099 nan 8.300 nan 0.000 0.471 140 Q N -1.253 118.933 119.800 0.643 0.000 2.297 140 Q HA -0.238 4.127 4.340 0.040 0.000 0.208 140 Q C 0.687 177.070 176.000 0.639 0.000 0.981 140 Q CA 1.208 57.352 55.803 0.569 0.000 0.876 140 Q CB -0.433 28.476 28.738 0.286 0.000 0.921 140 Q HN 0.446 nan 8.270 nan 0.000 0.446 141 H N -0.416 118.858 119.070 0.340 0.000 2.507 141 H HA 0.102 4.685 4.556 0.045 0.000 0.281 141 H C -1.315 174.038 175.328 0.042 0.000 1.160 141 H CA -0.696 55.475 56.048 0.206 0.000 0.981 141 H CB -0.546 29.291 29.762 0.124 0.000 1.665 141 H HN 0.099 nan 8.280 nan 0.000 0.554 142 Y N 1.578 121.852 120.300 -0.042 0.000 2.403 142 Y HA 0.380 4.952 4.550 0.036 0.000 0.323 142 Y C 0.415 175.983 175.900 -0.554 0.000 1.226 142 Y CA -0.388 57.477 58.100 -0.392 0.000 1.235 142 Y CB 1.146 39.116 38.460 -0.817 0.000 1.248 142 Y HN 0.177 nan 8.280 nan 0.000 0.489 143 K N 2.110 121.772 120.400 -1.230 0.000 2.834 143 K HA 0.509 4.854 4.320 0.040 0.000 0.226 143 K C 0.401 176.274 176.600 -1.211 0.000 1.764 143 K CA -0.022 55.681 56.287 -0.973 0.000 1.093 143 K CB 0.155 32.382 32.500 -0.455 0.000 2.090 143 K HN 0.727 nan 8.250 nan 0.000 0.450 144 G N 0.346 108.607 108.800 -0.898 0.000 3.107 144 G HA2 0.529 4.513 3.960 0.040 0.000 0.232 144 G HA3 0.529 4.513 3.960 0.040 0.000 0.232 144 G C 0.003 174.651 174.900 -0.421 0.000 1.339 144 G CA -0.332 44.428 45.100 -0.567 0.000 1.033 144 G HN 0.561 nan 8.290 nan 0.000 0.567 145 G N -1.274 107.432 108.800 -0.156 0.000 2.791 145 G HA2 -0.094 3.890 3.960 0.040 0.000 0.256 145 G HA3 -0.094 3.890 3.960 0.040 0.000 0.256 145 G C -0.362 174.600 174.900 0.104 0.000 1.380 145 G CA 0.136 45.214 45.100 -0.035 0.000 0.904 145 G HN 0.872 nan 8.290 nan 0.000 0.563 146 I N 0.285 120.916 120.570 0.101 0.000 2.322 146 I HA 0.309 4.503 4.170 0.040 0.000 0.292 146 I C 0.504 176.783 176.117 0.271 0.000 1.060 146 I CA -0.218 61.172 61.300 0.150 0.000 1.309 146 I CB 0.823 38.862 38.000 0.064 0.000 1.415 146 I HN 0.446 nan 8.210 nan 0.000 0.492 147 F N 6.461 126.541 119.950 0.217 0.000 2.519 147 F HA 0.069 4.617 4.527 0.034 0.000 0.375 147 F C 1.324 177.215 175.800 0.153 0.000 1.084 147 F CA 0.565 58.686 58.000 0.203 0.000 1.147 147 F CB 0.709 39.779 39.000 0.118 0.000 1.088 147 F HN 0.545 nan 8.300 nan 0.000 0.555 148 T N 4.090 118.381 114.554 -0.439 0.000 3.045 148 T HA 0.243 4.617 4.350 0.040 0.000 0.239 148 T C 1.217 175.403 174.700 -0.857 0.000 1.008 148 T CA 0.842 62.675 62.100 -0.444 0.000 1.143 148 T CB -0.912 67.857 68.868 -0.166 0.000 0.894 148 T HN 0.928 nan 8.240 nan 0.000 0.451 149 G N 3.178 111.459 108.800 -0.864 0.000 2.830 149 G HA2 -0.175 3.809 3.960 0.040 0.000 1.008 149 G HA3 -0.175 3.809 3.960 0.040 0.000 1.008 149 G C -2.260 172.515 174.900 -0.207 0.000 1.339 149 G CA -0.181 44.623 45.100 -0.492 0.000 0.940 149 G HN 0.469 nan 8.290 nan 0.000 0.523 150 P HA 0.475 nan 4.420 nan 0.000 0.279 150 P C -0.111 177.342 177.300 0.255 0.000 1.239 150 P CA 0.437 63.629 63.100 0.154 0.000 0.789 150 P CB 0.902 32.696 31.700 0.157 0.000 0.933 151 c N -0.236 118.469 118.600 0.175 0.000 3.182 151 c HA 0.595 5.190 4.570 0.040 0.000 0.451 151 c C -0.101 174.056 174.090 0.111 0.000 0.922 151 c CA -0.775 55.660 56.329 0.176 0.000 1.138 151 c CB 0.479 43.146 42.510 0.262 0.000 1.601 151 c HN 0.714 nan 8.230 nan 0.000 0.649 152 G N 2.962 111.812 108.800 0.084 0.000 2.389 152 G HA2 0.676 4.660 3.960 0.040 0.000 0.317 152 G HA3 0.676 4.660 3.960 0.040 0.000 0.317 152 G C 0.472 175.406 174.900 0.057 0.000 1.137 152 G CA 0.485 45.623 45.100 0.064 0.000 0.870 152 G HN 1.903 nan 8.290 nan 0.000 0.496 153 T N -0.655 113.931 114.554 0.054 0.000 4.693 153 T HA 0.007 4.381 4.350 0.040 0.000 0.469 153 T C 0.757 175.484 174.700 0.045 0.000 0.997 153 T CA 1.363 63.494 62.100 0.052 0.000 1.071 153 T CB -0.330 68.569 68.868 0.051 0.000 1.273 153 T HN 1.874 nan 8.240 nan 0.000 0.443 154 K N 0.246 120.675 120.400 0.049 0.000 5.379 154 K HA -0.105 4.239 4.320 0.040 0.000 0.486 154 K C -0.600 176.029 176.600 0.049 0.000 1.185 154 K CA 0.489 56.806 56.287 0.049 0.000 1.355 154 K CB -2.449 30.074 32.500 0.038 0.000 1.722 154 K HN 0.635 nan 8.250 nan 0.000 0.399 155 L N 2.354 123.618 121.223 0.068 0.000 2.499 155 L HA 0.108 4.472 4.340 0.040 0.000 0.281 155 L C 1.796 178.714 176.870 0.079 0.000 1.234 155 L CA 0.467 55.353 54.840 0.077 0.000 0.839 155 L CB 0.159 42.285 42.059 0.111 0.000 1.104 155 L HN 0.936 nan 8.230 nan 0.000 0.500 156 N N -0.124 118.624 118.700 0.079 0.000 1.893 156 N HA -0.038 4.726 4.740 0.040 0.000 0.232 156 N C -0.252 175.342 175.510 0.140 0.000 1.392 156 N CA -0.216 52.887 53.050 0.088 0.000 0.801 156 N CB 0.602 39.126 38.487 0.061 0.000 1.084 156 N HN 0.790 nan 8.380 nan 0.000 0.479 157 H N -0.164 118.916 119.070 0.016 0.000 2.747 157 H HA 0.719 5.300 4.556 0.042 0.000 0.371 157 H C -0.717 174.646 175.328 0.058 0.000 1.161 157 H CA -0.055 56.008 56.048 0.025 0.000 1.167 157 H CB 2.111 31.856 29.762 -0.028 0.000 1.732 157 H HN 0.214 nan 8.280 nan 0.000 0.544 158 G N 1.948 110.494 108.800 -0.423 0.000 2.513 158 G HA2 0.568 4.553 3.960 0.040 0.000 0.317 158 G HA3 0.568 4.553 3.960 0.040 0.000 0.317 158 G C -1.056 173.817 174.900 -0.045 0.000 1.277 158 G CA -0.077 45.028 45.100 0.008 0.000 0.955 158 G HN 0.756 nan 8.290 nan 0.000 0.484 159 V N -1.038 118.956 119.914 0.133 0.000 3.065 159 V HA 0.865 5.009 4.120 0.040 0.000 0.312 159 V C -0.988 175.136 176.094 0.050 0.000 1.412 159 V CA -1.054 61.289 62.300 0.072 0.000 1.039 159 V CB 1.463 33.342 31.823 0.093 0.000 1.077 159 V HN 0.725 nan 8.190 nan 0.000 0.473 160 V N 1.240 121.188 119.914 0.056 0.000 2.525 160 V HA 0.514 4.658 4.120 0.040 0.000 0.299 160 V C -0.302 175.843 176.094 0.087 0.000 1.034 160 V CA -0.319 62.009 62.300 0.045 0.000 0.863 160 V CB 1.388 33.245 31.823 0.056 0.000 0.999 160 V HN 0.731 nan 8.190 nan 0.000 0.423 161 I N 5.245 125.842 120.570 0.044 0.000 2.363 161 I HA 0.123 4.317 4.170 0.040 0.000 0.292 161 I C 1.065 177.288 176.117 0.176 0.000 1.075 161 I CA 0.009 61.366 61.300 0.096 0.000 1.333 161 I CB 1.396 39.365 38.000 -0.052 0.000 1.415 161 I HN 0.654 nan 8.210 nan 0.000 0.502 162 V N 2.714 122.779 119.914 0.252 0.000 3.578 162 V HA 0.618 4.762 4.120 0.040 0.000 0.290 162 V C 0.658 176.997 176.094 0.409 0.000 1.376 162 V CA 0.384 62.862 62.300 0.296 0.000 1.083 162 V CB -0.235 31.741 31.823 0.254 0.000 0.911 162 V HN 0.850 nan 8.190 nan 0.000 0.433 163 G N -0.240 108.786 108.800 0.376 0.000 2.427 163 G HA2 0.600 4.585 3.960 0.040 0.000 0.306 163 G HA3 0.600 4.585 3.960 0.040 0.000 0.306 163 G C -1.488 173.658 174.900 0.410 0.000 1.280 163 G CA -0.020 45.229 45.100 0.249 0.000 0.837 163 G HN 0.989 nan 8.290 nan 0.000 0.482 164 Y N -2.886 117.566 120.300 0.252 0.000 2.852 164 Y HA 0.825 5.399 4.550 0.040 0.000 0.350 164 Y C -0.072 175.542 175.900 -0.477 0.000 1.272 164 Y CA -1.045 57.032 58.100 -0.038 0.000 1.086 164 Y CB 0.651 38.964 38.460 -0.246 0.000 1.408 164 Y HN 1.740 nan 8.280 nan 0.000 0.447 165 G N -0.015 108.435 108.800 -0.584 0.000 2.687 165 G HA2 0.398 4.382 3.960 0.040 0.000 0.291 165 G HA3 0.398 4.382 3.960 0.040 0.000 0.291 165 G C -0.507 173.920 174.900 -0.788 0.000 1.420 165 G CA -0.632 43.844 45.100 -1.040 0.000 0.796 165 G HN 0.942 nan 8.290 nan 0.000 0.485 166 K N -0.856 119.202 120.400 -0.571 0.000 2.520 166 K HA -0.123 4.221 4.320 0.040 0.000 0.198 166 K C 0.159 176.546 176.600 -0.354 0.000 1.045 166 K CA 2.127 58.196 56.287 -0.363 0.000 0.934 166 K CB -0.027 32.342 32.500 -0.218 0.000 0.766 166 K HN 0.496 nan 8.250 nan 0.000 0.483 167 D N -2.108 118.016 120.400 -0.460 0.000 2.817 167 D HA 0.032 4.696 4.640 0.040 0.000 0.316 167 D C -0.304 175.895 176.300 -0.169 0.000 1.565 167 D CA -0.516 53.328 54.000 -0.260 0.000 0.901 167 D CB -0.895 39.846 40.800 -0.098 0.000 1.520 167 D HN 0.370 nan 8.370 nan 0.000 0.404 168 Y N -2.632 117.512 120.300 -0.260 0.000 2.689 168 Y HA 0.739 5.313 4.550 0.039 0.000 0.333 168 Y C -1.780 173.981 175.900 -0.231 0.000 1.208 168 Y CA -2.302 55.694 58.100 -0.173 0.000 1.055 168 Y CB 0.409 38.850 38.460 -0.031 0.000 1.304 168 Y HN -0.162 nan 8.280 nan 0.000 0.455 169 W N 1.139 122.718 121.300 0.465 0.000 2.655 169 W HA 0.790 5.472 4.660 0.036 0.000 0.358 169 W C -0.818 175.930 176.519 0.380 0.000 1.100 169 W CA -0.965 56.603 57.345 0.372 0.000 1.195 169 W CB 1.897 31.505 29.460 0.246 0.000 1.403 169 W HN 0.410 nan 8.180 nan 0.000 0.589 170 I N 3.157 124.100 120.570 0.622 0.000 2.503 170 I HA 0.161 4.355 4.170 0.040 0.000 0.277 170 I C -0.590 175.729 176.117 0.338 0.000 1.078 170 I CA -0.637 60.888 61.300 0.375 0.000 1.184 170 I CB 0.110 38.281 38.000 0.285 0.000 1.353 170 I HN -0.055 nan 8.210 nan 0.000 0.490 171 V N 5.439 125.538 119.914 0.308 0.000 2.649 171 V HA 0.298 4.442 4.120 0.040 0.000 0.292 171 V C 0.499 176.783 176.094 0.316 0.000 1.055 171 V CA -0.468 61.986 62.300 0.256 0.000 1.023 171 V CB 1.526 33.471 31.823 0.204 0.000 0.992 171 V HN 0.636 nan 8.190 nan 0.000 0.480 172 R N 3.758 124.414 120.500 0.261 0.000 2.288 172 R HA 0.366 4.730 4.340 0.040 0.000 0.326 172 R C -0.007 176.321 176.300 0.045 0.000 0.959 172 R CA -0.226 56.014 56.100 0.235 0.000 0.834 172 R CB 0.679 31.141 30.300 0.270 0.000 1.157 172 R HN 0.943 nan 8.270 nan 0.000 0.470 173 N N 0.216 118.873 118.700 -0.071 0.000 2.547 173 N HA 0.218 4.982 4.740 0.040 0.000 0.301 173 N C -0.607 174.742 175.510 -0.269 0.000 1.328 173 N CA -0.419 52.482 53.050 -0.248 0.000 0.932 173 N CB 0.819 39.028 38.487 -0.463 0.000 1.104 173 N HN 0.569 nan 8.380 nan 0.000 0.548 174 S N -0.686 114.733 115.700 -0.469 0.000 2.646 174 S HA 0.255 4.749 4.470 0.040 0.000 0.217 174 S C -1.349 173.150 174.600 -0.167 0.000 0.836 174 S CA -0.742 57.278 58.200 -0.299 0.000 1.094 174 S CB -0.563 62.441 63.200 -0.326 0.000 1.557 174 S HN 0.522 nan 8.310 nan 0.000 0.449 175 W N 2.132 123.321 121.300 -0.184 0.000 2.357 175 W HA 0.664 5.345 4.660 0.035 0.000 0.386 175 W C 1.016 177.480 176.519 -0.091 0.000 0.889 175 W CA -0.431 56.793 57.345 -0.200 0.000 2.425 175 W CB -0.143 29.119 29.460 -0.330 0.000 1.244 175 W HN 0.879 nan 8.180 nan 0.000 0.646 176 G N 1.277 110.129 108.800 0.087 0.000 2.796 176 G HA2 -0.287 3.697 3.960 0.040 0.000 0.571 176 G HA3 -0.287 3.697 3.960 0.040 0.000 0.571 176 G C 0.717 175.680 174.900 0.106 0.000 1.370 176 G CA -0.362 44.752 45.100 0.024 0.000 0.856 176 G HN 0.308 nan 8.290 nan 0.000 0.538 177 R N -0.546 120.033 120.500 0.131 0.000 2.275 177 R HA 0.113 4.477 4.340 0.040 0.000 0.199 177 R C 1.297 177.843 176.300 0.410 0.000 0.989 177 R CA 1.267 57.519 56.100 0.252 0.000 1.016 177 R CB 0.010 30.464 30.300 0.257 0.000 0.918 177 R HN 0.577 nan 8.270 nan 0.000 0.473 178 H N -1.048 118.091 119.070 0.115 0.000 2.547 178 H HA 0.075 4.654 4.556 0.040 0.000 0.266 178 H C -0.564 174.863 175.328 0.165 0.000 0.988 178 H CA -0.711 55.400 56.048 0.104 0.000 1.147 178 H CB -0.337 29.475 29.762 0.083 0.000 1.365 178 H HN 0.224 nan 8.280 nan 0.000 0.589 179 W N 0.957 122.359 121.300 0.171 0.000 2.578 179 W HA 0.477 5.157 4.660 0.033 0.000 0.346 179 W C 0.969 177.579 176.519 0.151 0.000 1.075 179 W CA 0.304 57.741 57.345 0.153 0.000 1.233 179 W CB 0.996 30.591 29.460 0.225 0.000 1.358 179 W HN 0.386 nan 8.180 nan 0.000 0.574 180 G N 2.741 110.993 108.800 -0.913 0.000 2.602 180 G HA2 -0.343 3.641 3.960 0.040 0.000 0.306 180 G HA3 -0.343 3.641 3.960 0.040 0.000 0.306 180 G C -0.267 174.538 174.900 -0.157 0.000 1.301 180 G CA 0.385 45.145 45.100 -0.566 0.000 0.974 180 G HN 0.669 nan 8.290 nan 0.000 0.547 181 E N 1.842 122.093 120.200 0.084 0.000 1.964 181 E HA 0.343 4.718 4.350 0.040 0.000 0.264 181 E C 0.301 177.015 176.600 0.190 0.000 1.120 181 E CA 0.168 56.623 56.400 0.092 0.000 1.061 181 E CB -0.065 29.715 29.700 0.132 0.000 1.190 181 E HN 0.481 nan 8.360 nan 0.000 0.459 182 Q N 0.387 120.270 119.800 0.139 0.000 2.502 182 Q HA -0.279 4.085 4.340 0.040 0.000 0.273 182 Q C 0.770 176.871 176.000 0.168 0.000 1.127 182 Q CA 0.524 56.434 55.803 0.178 0.000 0.952 182 Q CB -1.827 27.037 28.738 0.209 0.000 1.333 182 Q HN 0.962 nan 8.270 nan 0.000 0.494 183 G N -1.834 107.048 108.800 0.136 0.000 2.254 183 G HA2 -0.311 3.673 3.960 0.040 0.000 0.225 183 G HA3 -0.311 3.673 3.960 0.040 0.000 0.225 183 G C -0.123 174.742 174.900 -0.057 0.000 1.003 183 G CA 0.185 45.292 45.100 0.013 0.000 0.622 183 G HN 0.297 nan 8.290 nan 0.000 0.507 184 Y N 0.283 120.684 120.300 0.167 0.000 2.519 184 Y HA 0.752 5.325 4.550 0.039 0.000 0.324 184 Y C 0.735 176.688 175.900 0.088 0.000 1.214 184 Y CA 0.023 58.204 58.100 0.135 0.000 1.260 184 Y CB 2.030 40.556 38.460 0.111 0.000 1.311 184 Y HN 0.142 nan 8.280 nan 0.000 0.505 185 T N 1.254 115.919 114.554 0.185 0.000 3.109 185 T HA 0.431 4.805 4.350 0.040 0.000 0.311 185 T C -1.307 173.366 174.700 -0.043 0.000 1.011 185 T CA -0.885 61.094 62.100 -0.203 0.000 1.026 185 T CB 0.381 68.863 68.868 -0.643 0.000 1.047 185 T HN 0.616 nan 8.240 nan 0.000 0.448 186 R N 4.337 124.840 120.500 0.004 0.000 2.216 186 R HA 0.507 4.871 4.340 0.040 0.000 0.332 186 R C -0.155 176.239 176.300 0.156 0.000 1.056 186 R CA -0.219 55.926 56.100 0.075 0.000 0.901 186 R CB 0.870 31.096 30.300 -0.124 0.000 1.039 186 R HN 0.542 nan 8.270 nan 0.000 0.456 187 M N 2.712 122.495 119.600 0.304 0.000 2.205 187 M HA 0.252 4.756 4.480 0.040 0.000 0.344 187 M C 0.024 176.576 176.300 0.420 0.000 1.085 187 M CA -0.637 54.886 55.300 0.372 0.000 1.001 187 M CB 1.907 34.753 32.600 0.410 0.000 1.626 187 M HN 0.345 nan 8.290 nan 0.000 0.442 188 K N 2.229 122.800 120.400 0.285 0.000 2.508 188 K HA 0.035 4.379 4.320 0.040 0.000 0.273 188 K C -0.342 176.388 176.600 0.217 0.000 0.964 188 K CA 0.738 57.151 56.287 0.209 0.000 0.948 188 K CB 0.660 33.225 32.500 0.109 0.000 0.917 188 K HN 0.586 nan 8.250 nan 0.000 0.512 189 R N 1.826 122.323 120.500 -0.006 0.000 2.604 189 R HA 0.393 4.757 4.340 0.040 0.000 0.287 189 R C -1.004 175.290 176.300 -0.010 0.000 0.970 189 R CA -0.653 55.365 56.100 -0.137 0.000 0.946 189 R CB 1.335 31.267 30.300 -0.613 0.000 1.127 189 R HN 0.521 nan 8.270 nan 0.000 0.473 190 V N 0.385 120.357 119.914 0.097 0.000 3.524 190 V HA -0.186 3.959 4.120 0.040 0.000 0.504 190 V C 0.781 176.921 176.094 0.077 0.000 0.682 190 V CA 1.057 63.398 62.300 0.069 0.000 2.055 190 V CB -0.816 30.999 31.823 -0.013 0.000 2.484 190 V HN 1.181 nan 8.190 nan 0.000 0.508 191 G N 0.180 109.021 108.800 0.068 0.000 4.111 191 G HA2 0.633 4.617 3.960 0.040 0.000 0.216 191 G HA3 0.633 4.617 3.960 0.040 0.000 0.216 191 G C 1.100 176.030 174.900 0.050 0.000 0.822 191 G CA 1.502 46.636 45.100 0.057 0.000 0.845 191 G HN 2.692 nan 8.290 nan 0.000 0.533 192 G N -0.504 108.330 108.800 0.057 0.000 1.801 192 G HA2 -0.027 3.958 3.960 0.040 0.000 0.203 192 G HA3 -0.027 3.958 3.960 0.040 0.000 0.203 192 G C 1.450 176.381 174.900 0.051 0.000 2.274 192 G CA 1.080 46.208 45.100 0.046 0.000 1.481 192 G HN 1.503 nan 8.290 nan 0.000 0.471 193 C N 1.997 121.328 119.300 0.051 0.000 2.754 193 C HA 0.687 5.172 4.460 0.040 0.000 0.276 193 C C 1.524 176.551 174.990 0.062 0.000 1.264 193 C CA 0.035 59.082 59.018 0.049 0.000 1.700 193 C CB -0.867 26.898 27.740 0.042 0.000 1.885 193 C HN 2.550 nan 8.230 nan 0.000 0.607 194 G N 0.823 109.673 108.800 0.083 0.000 2.707 194 G HA2 0.109 4.093 3.960 0.040 0.000 0.686 194 G HA3 0.109 4.093 3.960 0.040 0.000 0.686 194 G C -0.968 174.000 174.900 0.113 0.000 1.315 194 G CA -0.384 44.785 45.100 0.114 0.000 0.832 194 G HN 0.597 nan 8.290 nan 0.000 0.573 195 L N 0.987 122.300 121.223 0.150 0.000 2.418 195 L HA 0.457 4.821 4.340 0.040 0.000 0.274 195 L C 1.637 178.602 176.870 0.159 0.000 1.135 195 L CA 1.031 55.959 54.840 0.147 0.000 0.870 195 L CB -0.652 41.516 42.059 0.182 0.000 1.154 195 L HN 1.676 nan 8.230 nan 0.000 0.462 196 c N 3.573 122.258 118.600 0.141 0.000 4.356 196 c HA -0.152 4.442 4.570 0.040 0.000 0.296 196 c C 1.545 175.688 174.090 0.087 0.000 1.424 196 c CA 0.540 56.944 56.329 0.126 0.000 2.000 196 c CB -2.848 39.763 42.510 0.170 0.000 1.262 196 c HN 1.528 nan 8.230 nan 0.000 0.789 197 G N 0.482 109.331 108.800 0.082 0.000 2.166 197 G HA2 -0.365 3.619 3.960 0.040 0.000 0.260 197 G HA3 -0.365 3.619 3.960 0.040 0.000 0.260 197 G C 0.758 175.689 174.900 0.051 0.000 0.986 197 G CA 0.734 45.872 45.100 0.064 0.000 0.683 197 G HN 1.687 nan 8.290 nan 0.000 0.527 198 I N -2.073 118.527 120.570 0.050 0.000 2.231 198 I HA -0.220 3.974 4.170 0.040 0.000 0.251 198 I C 1.997 178.082 176.117 -0.053 0.000 1.076 198 I CA 2.695 63.988 61.300 -0.012 0.000 1.347 198 I CB -0.980 36.977 38.000 -0.071 0.000 1.038 198 I HN 0.725 nan 8.210 nan 0.000 0.429 199 A N 0.529 123.341 122.820 -0.014 0.000 2.370 199 A HA 0.229 4.574 4.320 0.040 0.000 0.238 199 A C 2.106 179.683 177.584 -0.012 0.000 1.289 199 A CA -0.234 51.789 52.037 -0.023 0.000 0.885 199 A CB -0.434 18.579 19.000 0.021 0.000 0.961 199 A HN 0.482 nan 8.150 nan 0.000 0.499 200 R N -1.400 119.103 120.500 0.006 0.000 2.080 200 R HA 0.200 4.564 4.340 0.040 0.000 0.222 200 R C -0.155 176.150 176.300 0.008 0.000 1.107 200 R CA 0.788 56.898 56.100 0.017 0.000 0.980 200 R CB 0.039 30.364 30.300 0.042 0.000 0.879 200 R HN 0.373 nan 8.270 nan 0.000 0.439 201 L N 2.314 123.549 121.223 0.021 0.000 2.488 201 L HA 0.362 4.726 4.340 0.040 0.000 0.250 201 L C -2.576 174.305 176.870 0.019 0.000 1.280 201 L CA -2.028 52.835 54.840 0.038 0.000 0.929 201 L CB 1.661 43.784 42.059 0.107 0.000 1.200 201 L HN -0.126 nan 8.230 nan 0.000 0.495 202 P HA 0.496 nan 4.420 nan 0.000 0.284 202 P C -1.145 175.963 177.300 -0.321 0.000 1.258 202 P CA -0.320 62.680 63.100 -0.167 0.000 0.824 202 P CB 1.704 33.301 31.700 -0.171 0.000 1.038 203 F N 0.792 120.644 119.950 -0.163 0.000 2.746 203 F HA 0.374 4.924 4.527 0.040 0.000 0.311 203 F C -1.120 174.604 175.800 -0.126 0.000 1.135 203 F CA -0.211 57.664 58.000 -0.208 0.000 0.954 203 F CB 1.311 40.223 39.000 -0.147 0.000 1.276 203 F HN 0.396 nan 8.300 nan 0.000 0.440 204 Y N 1.215 121.567 120.300 0.087 0.000 2.558 204 Y HA 0.785 5.358 4.550 0.040 0.000 0.333 204 Y C -3.421 172.319 175.900 -0.267 0.000 1.125 204 Y CA -3.043 55.010 58.100 -0.079 0.000 1.039 204 Y CB 1.181 39.590 38.460 -0.085 0.000 1.331 204 Y HN 0.252 nan 8.280 nan 0.000 0.456 205 P HA 0.247 nan 4.420 nan 0.000 0.277 205 P C -0.356 176.977 177.300 0.054 0.000 1.240 205 P CA 0.057 63.023 63.100 -0.223 0.000 0.798 205 P CB 2.058 33.684 31.700 -0.124 0.000 0.979 206 T N -0.824 113.726 114.554 -0.007 0.000 2.927 206 T HA 0.766 5.140 4.350 0.040 0.000 0.286 206 T C -0.735 173.964 174.700 -0.002 0.000 1.040 206 T CA -0.555 61.573 62.100 0.046 0.000 1.010 206 T CB 1.841 70.738 68.868 0.048 0.000 1.177 206 T HN 0.450 nan 8.240 nan 0.000 0.546 207 K N -0.460 119.940 120.400 0.000 0.000 2.587 207 K HA 0.728 5.073 4.320 0.040 0.000 0.276 207 K C -0.999 175.599 176.600 -0.004 0.000 0.956 207 K CA -0.196 56.086 56.287 -0.008 0.000 0.857 207 K CB 1.736 34.226 32.500 -0.016 0.000 1.431 207 K HN 1.043 nan 8.250 nan 0.000 0.420 209 ? N 0.000 9999.000 9999.000 0.001 0.000 0.000 209 ? HA 0.000 9999.020 9999.000 0.040 0.000 0.000 209 ? CA 0.000 9999.000 9999.000 0.003 0.000 0.000 209 ? CB 0.000 9999.000 9999.000 0.003 0.000 0.000 209 ? HN 0.000 nan 9999.000 nan 0.000 0.000