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 2byr_1_I DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.306 176.300 0.010 0.000 2.045 -5 D CA 0.000 54.011 54.000 0.018 0.000 0.868 -5 D CB 0.000 40.807 40.800 0.012 0.000 0.688 -4 D N 1.165 121.564 120.400 -0.002 0.000 2.103 -4 D HA -0.088 4.554 4.640 0.002 0.000 0.199 -4 D C 0.929 177.201 176.300 -0.046 0.000 0.978 -4 D CA 1.128 55.116 54.000 -0.020 0.000 0.829 -4 D CB -0.013 40.773 40.800 -0.023 0.000 0.981 -4 D HN 0.129 nan 8.370 nan 0.000 0.464 -3 D N 1.211 121.580 120.400 -0.053 0.000 2.158 -3 D HA -0.139 4.503 4.640 0.002 0.000 0.197 -3 D C 1.501 177.753 176.300 -0.080 0.000 0.995 -3 D CA 0.915 54.833 54.000 -0.137 0.000 0.846 -3 D CB -0.250 40.527 40.800 -0.038 0.000 0.941 -3 D HN 0.207 nan 8.370 nan 0.000 0.456 -2 D N 0.143 120.582 120.400 0.064 0.000 2.219 -2 D HA -0.089 4.552 4.640 0.002 0.000 0.205 -2 D C 1.778 178.119 176.300 0.069 0.000 0.970 -2 D CA 0.694 54.768 54.000 0.123 0.000 0.851 -2 D CB 0.023 40.874 40.800 0.084 0.000 0.943 -2 D HN 0.295 nan 8.370 nan 0.000 0.488 -1 K N 0.277 120.687 120.400 0.016 0.000 2.076 -1 K HA -0.006 4.316 4.320 0.002 0.000 0.204 -1 K C 2.078 178.669 176.600 -0.015 0.000 1.051 -1 K CA 0.032 56.322 56.287 0.005 0.000 0.949 -1 K CB 0.069 32.566 32.500 -0.005 0.000 0.726 -1 K HN 0.012 nan 8.250 nan 0.000 0.443 0 L N 1.404 122.583 121.223 -0.074 0.000 2.012 0 L HA -0.208 4.133 4.340 0.002 0.000 0.210 0 L C 1.966 178.783 176.870 -0.088 0.000 1.073 0 L CA 2.074 56.843 54.840 -0.118 0.000 0.748 0 L CB -0.878 41.051 42.059 -0.215 0.000 0.891 0 L HN 0.325 nan 8.230 nan 0.000 0.431 1 H N -0.782 118.286 119.070 -0.003 0.000 2.321 1 H HA -0.137 4.420 4.556 0.002 0.000 0.300 1 H C 2.457 177.784 175.328 -0.002 0.000 1.087 1 H CA 1.837 57.883 56.048 -0.004 0.000 1.319 1 H CB 0.089 29.850 29.762 -0.002 0.000 1.379 1 H HN 0.488 nan 8.280 nan 0.000 0.501 2 S N 0.275 116.050 115.700 0.125 0.000 2.399 2 S HA -0.243 4.229 4.470 0.002 0.000 0.231 2 S C 2.077 176.698 174.600 0.034 0.000 1.022 2 S CA 1.348 59.591 58.200 0.071 0.000 0.983 2 S CB -0.164 63.072 63.200 0.060 0.000 0.803 2 S HN 0.475 nan 8.310 nan 0.000 0.480 3 Q N 1.197 121.009 119.800 0.020 0.000 2.046 3 Q HA -0.019 4.323 4.340 0.002 0.000 0.200 3 Q C 2.401 178.393 176.000 -0.013 0.000 0.975 3 Q CA 1.409 57.210 55.803 -0.004 0.000 0.836 3 Q CB -0.540 28.192 28.738 -0.011 0.000 0.896 3 Q HN 0.734 nan 8.270 nan 0.000 0.428 4 A N 0.991 123.813 122.820 0.003 0.000 1.933 4 A HA -0.205 4.116 4.320 0.002 0.000 0.218 4 A C 1.768 179.352 177.584 0.000 0.000 1.175 4 A CA 1.529 53.568 52.037 0.004 0.000 0.628 4 A CB -0.601 18.416 19.000 0.029 0.000 0.814 4 A HN 0.416 nan 8.150 nan 0.000 0.444 5 N N -0.163 118.550 118.700 0.021 0.000 2.120 5 N HA -0.149 4.592 4.740 0.002 0.000 0.188 5 N C 1.640 177.118 175.510 -0.054 0.000 1.024 5 N CA 1.591 54.658 53.050 0.030 0.000 0.852 5 N CB -0.526 37.997 38.487 0.061 0.000 1.003 5 N HN 0.437 nan 8.380 nan 0.000 0.424 6 L N 1.166 122.327 121.223 -0.102 0.000 2.017 6 L HA 0.011 4.352 4.340 0.002 0.000 0.208 6 L C 2.179 178.878 176.870 -0.286 0.000 1.073 6 L CA 1.426 56.128 54.840 -0.230 0.000 0.745 6 L CB -0.582 41.388 42.059 -0.149 0.000 0.894 6 L HN 0.103 nan 8.230 nan 0.000 0.432 7 M N -1.046 118.454 119.600 -0.165 0.000 2.159 7 M HA -0.219 4.262 4.480 0.002 0.000 0.263 7 M C 2.466 178.672 176.300 -0.156 0.000 1.063 7 M CA 1.812 57.026 55.300 -0.143 0.000 1.110 7 M CB -0.395 32.161 32.600 -0.074 0.000 1.374 7 M HN 0.258 nan 8.290 nan 0.000 0.411 8 R N 0.685 121.115 120.500 -0.117 0.000 2.081 8 R HA -0.174 4.167 4.340 0.002 0.000 0.235 8 R C 2.123 178.319 176.300 -0.173 0.000 1.131 8 R CA 1.303 57.358 56.100 -0.075 0.000 0.960 8 R CB -0.321 29.992 30.300 0.021 0.000 0.856 8 R HN 0.247 nan 8.270 nan 0.000 0.436 9 L N 1.442 122.449 121.223 -0.359 0.000 1.970 9 L HA -0.171 4.170 4.340 0.002 0.000 0.212 9 L C 1.803 178.178 176.870 -0.826 0.000 1.071 9 L CA 1.974 56.317 54.840 -0.828 0.000 0.751 9 L CB -0.440 40.903 42.059 -1.192 0.000 0.889 9 L HN 0.081 nan 8.230 nan 0.000 0.432 10 K N -0.959 118.961 120.400 -0.800 0.000 2.103 10 K HA -0.178 4.143 4.320 0.002 0.000 0.207 10 K C 2.357 178.646 176.600 -0.518 0.000 1.048 10 K CA 1.508 57.297 56.287 -0.830 0.000 0.930 10 K CB -0.385 31.839 32.500 -0.460 0.000 0.716 10 K HN 0.445 nan 8.250 nan 0.000 0.444 11 S N 1.267 116.797 115.700 -0.283 0.000 2.348 11 S HA -0.181 4.290 4.470 0.002 0.000 0.221 11 S C 1.425 175.934 174.600 -0.151 0.000 1.033 11 S CA 1.713 59.833 58.200 -0.133 0.000 1.010 11 S CB -0.293 62.859 63.200 -0.080 0.000 0.891 11 S HN 0.191 nan 8.310 nan 0.000 0.442 12 D N 1.036 121.319 120.400 -0.194 0.000 2.158 12 D HA -0.063 4.578 4.640 0.002 0.000 0.197 12 D C 1.861 178.056 176.300 -0.174 0.000 0.995 12 D CA 1.005 54.925 54.000 -0.134 0.000 0.846 12 D CB -0.259 40.494 40.800 -0.078 0.000 0.941 12 D HN 0.402 nan 8.370 nan 0.000 0.456 13 L N -1.224 119.776 121.223 -0.373 0.000 2.084 13 L HA 0.014 4.355 4.340 0.002 0.000 0.202 13 L C 2.137 178.903 176.870 -0.174 0.000 1.074 13 L CA 0.561 55.182 54.840 -0.365 0.000 0.757 13 L CB -0.309 41.344 42.059 -0.678 0.000 0.918 13 L HN 0.015 nan 8.230 nan 0.000 0.444 14 F N -0.138 119.796 119.950 -0.026 0.000 2.084 14 F HA -0.023 4.506 4.527 0.002 0.000 0.283 14 F C 1.305 177.115 175.800 0.016 0.000 1.141 14 F CA 0.182 58.189 58.000 0.011 0.000 1.146 14 F CB -0.248 38.752 39.000 -0.000 0.000 1.035 14 F HN -0.013 nan 8.300 nan 0.000 0.485 15 N N 1.466 120.286 118.700 0.200 0.000 3.091 15 N HA 0.172 4.913 4.740 0.002 0.000 0.301 15 N C -0.967 174.581 175.510 0.063 0.000 1.325 15 N CA 0.307 53.423 53.050 0.111 0.000 1.143 15 N CB -0.127 38.412 38.487 0.086 0.000 1.450 15 N HN 0.221 nan 8.380 nan 0.000 0.542 16 R N -0.388 120.148 120.500 0.061 0.000 2.542 16 R HA 0.094 4.435 4.340 0.002 0.000 0.284 16 R C -0.722 175.610 176.300 0.053 0.000 1.167 16 R CA -0.342 55.783 56.100 0.041 0.000 1.000 16 R CB 0.972 31.282 30.300 0.016 0.000 1.229 16 R HN 0.063 nan 8.270 nan 0.000 0.416 17 S N 1.655 117.389 115.700 0.056 0.000 3.572 17 S HA -0.124 4.347 4.470 0.002 0.000 0.394 17 S C -1.901 172.753 174.600 0.090 0.000 0.923 17 S CA 0.205 58.444 58.200 0.065 0.000 1.291 17 S CB -1.261 61.974 63.200 0.058 0.000 0.914 17 S HN 0.525 nan 8.310 nan 0.000 0.545 21 P HA 0.446 nan 4.420 nan 0.000 0.256 21 P C 0.393 177.332 177.300 -0.603 0.000 1.384 21 P CA 0.950 63.822 63.100 -0.380 0.000 0.879 21 P CB 0.182 31.765 31.700 -0.195 0.000 1.403 22 G N 1.693 109.597 108.800 -1.492 0.000 2.756 22 G HA2 -0.092 3.869 3.960 0.002 0.000 0.678 22 G HA3 -0.092 3.869 3.960 0.002 0.000 0.678 22 G C -3.268 171.086 174.900 -0.911 0.000 1.349 22 G CA -0.891 43.428 45.100 -1.300 0.000 0.847 22 G HN 0.164 nan 8.290 nan 0.000 0.548 23 P HA 0.547 nan 4.420 nan 0.000 0.281 23 P C 0.246 177.463 177.300 -0.138 0.000 1.249 23 P CA 0.210 63.115 63.100 -0.325 0.000 0.810 23 P CB 1.427 32.879 31.700 -0.413 0.000 1.008 24 T N -2.606 111.918 114.554 -0.051 0.000 2.864 24 T HA 0.386 4.737 4.350 0.002 0.000 0.289 24 T C 1.051 175.767 174.700 0.026 0.000 1.082 24 T CA -0.880 61.235 62.100 0.025 0.000 1.009 24 T CB 1.357 70.231 68.868 0.010 0.000 1.234 24 T HN 0.164 nan 8.240 nan 0.000 0.526 25 K N 0.350 120.772 120.400 0.035 0.000 2.103 25 K HA -0.137 4.184 4.320 0.002 0.000 0.207 25 K C 1.491 178.066 176.600 -0.042 0.000 1.048 25 K CA 1.921 58.204 56.287 -0.008 0.000 0.930 25 K CB -0.216 32.244 32.500 -0.067 0.000 0.716 25 K HN 0.584 nan 8.250 nan 0.000 0.444 26 D N 0.628 121.009 120.400 -0.031 0.000 2.183 26 D HA -0.110 4.531 4.640 0.002 0.000 0.203 26 D C 0.291 176.581 176.300 -0.017 0.000 0.969 26 D CA 1.065 55.047 54.000 -0.030 0.000 0.842 26 D CB 0.032 40.820 40.800 -0.021 0.000 0.957 26 D HN 0.157 nan 8.370 nan 0.000 0.484 27 D N 0.548 120.942 120.400 -0.010 0.000 2.502 27 D HA 0.206 4.848 4.640 0.002 0.000 0.301 27 D C -2.691 173.600 176.300 -0.014 0.000 1.202 27 D CA -2.110 51.888 54.000 -0.004 0.000 0.878 27 D CB 1.130 41.938 40.800 0.013 0.000 1.062 27 D HN -0.131 nan 8.370 nan 0.000 0.499 28 P HA 0.285 nan 4.420 nan 0.000 0.274 28 P C -1.063 176.224 177.300 -0.022 0.000 1.231 28 P CA -0.766 62.330 63.100 -0.008 0.000 0.790 28 P CB 0.996 32.714 31.700 0.029 0.000 0.951 29 L N 1.832 123.031 121.223 -0.040 0.000 2.365 29 L HA 0.522 4.863 4.340 0.002 0.000 0.273 29 L C -0.635 176.248 176.870 0.022 0.000 1.000 29 L CA -0.034 54.789 54.840 -0.028 0.000 0.819 29 L CB 1.716 43.711 42.059 -0.106 0.000 1.284 29 L HN 0.260 nan 8.230 nan 0.000 0.418 30 T N 4.007 118.597 114.554 0.060 0.000 2.767 30 T HA 0.608 4.959 4.350 0.002 0.000 0.284 30 T C -0.552 174.233 174.700 0.142 0.000 0.973 30 T CA -0.395 61.753 62.100 0.081 0.000 0.996 30 T CB 1.161 70.068 68.868 0.065 0.000 0.927 30 T HN 0.340 nan 8.240 nan 0.000 0.456 31 V N 3.822 123.819 119.914 0.138 0.000 2.417 31 V HA 0.433 4.554 4.120 0.002 0.000 0.291 31 V C 0.283 176.458 176.094 0.134 0.000 1.024 31 V CA -0.791 61.625 62.300 0.192 0.000 0.861 31 V CB 1.833 33.751 31.823 0.159 0.000 0.985 31 V HN 0.951 nan 8.190 nan 0.000 0.436 32 T N 6.467 121.102 114.554 0.135 0.000 2.749 32 T HA 0.578 4.929 4.350 0.002 0.000 0.287 32 T C -0.595 174.114 174.700 0.015 0.000 0.970 32 T CA -0.260 61.877 62.100 0.062 0.000 0.980 32 T CB 1.072 69.965 68.868 0.041 0.000 0.924 32 T HN 0.265 nan 8.240 nan 0.000 0.456 33 L N 3.209 124.406 121.223 -0.044 0.000 2.329 33 L HA 0.846 5.188 4.340 0.002 0.000 0.279 33 L C 0.206 176.920 176.870 -0.261 0.000 1.014 33 L CA -0.062 54.664 54.840 -0.189 0.000 0.814 33 L CB 1.515 43.462 42.059 -0.186 0.000 1.257 33 L HN 0.816 nan 8.230 nan 0.000 0.424 34 G N 3.008 111.545 108.800 -0.439 0.000 2.753 34 G HA2 0.563 4.525 3.960 0.002 0.000 0.297 34 G HA3 0.563 4.525 3.960 0.002 0.000 0.297 34 G C -1.776 172.815 174.900 -0.516 0.000 1.430 34 G CA -0.334 44.565 45.100 -0.335 0.000 1.040 34 G HN 0.234 nan 8.290 nan 0.000 0.530 35 F N 0.703 120.617 119.950 -0.061 0.000 2.458 35 F HA 0.687 5.215 4.527 0.002 0.000 0.330 35 F C 0.583 176.382 175.800 -0.001 0.000 1.082 35 F CA -0.574 57.398 58.000 -0.046 0.000 0.995 35 F CB 2.943 41.847 39.000 -0.160 0.000 1.170 35 F HN 0.260 nan 8.300 nan 0.000 0.478 36 T N 4.016 118.699 114.554 0.215 0.000 2.840 36 T HA 0.406 4.757 4.350 0.002 0.000 0.287 36 T C -0.913 173.797 174.700 0.017 0.000 0.991 36 T CA -0.482 61.669 62.100 0.085 0.000 0.964 36 T CB 1.103 70.018 68.868 0.078 0.000 0.954 36 T HN 0.462 nan 8.240 nan 0.000 0.438 37 L N 3.468 124.719 121.223 0.047 0.000 2.272 37 L HA 0.370 4.711 4.340 0.002 0.000 0.289 37 L C 0.569 177.510 176.870 0.117 0.000 1.032 37 L CA -0.464 54.440 54.840 0.107 0.000 0.810 37 L CB 1.539 43.672 42.059 0.124 0.000 1.205 37 L HN 0.589 nan 8.230 nan 0.000 0.422 38 Q N 1.755 121.558 119.800 0.004 0.000 2.304 38 Q HA 0.231 4.572 4.340 0.002 0.000 0.204 38 Q C -0.717 175.112 176.000 -0.285 0.000 0.936 38 Q CA 0.627 56.349 55.803 -0.136 0.000 0.878 38 Q CB 0.499 29.102 28.738 -0.225 0.000 0.983 38 Q HN 0.586 nan 8.270 nan 0.000 0.516 39 D N -1.320 119.006 120.400 -0.124 0.000 2.878 39 D HA 0.268 4.909 4.640 0.002 0.000 0.211 39 D C -1.438 174.930 176.300 0.113 0.000 1.271 39 D CA -0.247 53.650 54.000 -0.171 0.000 0.845 39 D CB 1.287 42.004 40.800 -0.138 0.000 1.679 39 D HN -0.055 nan 8.370 nan 0.000 0.536 40 I N 4.122 124.839 120.570 0.245 0.000 2.291 40 I HA 0.132 4.303 4.170 0.002 0.000 0.292 40 I C 1.377 177.599 176.117 0.175 0.000 1.064 40 I CA -0.432 60.937 61.300 0.116 0.000 1.269 40 I CB 1.454 39.418 38.000 -0.059 0.000 1.418 40 I HN 0.295 nan 8.210 nan 0.000 0.485 41 V N 5.416 125.390 119.914 0.100 0.000 2.535 41 V HA -0.006 4.116 4.120 0.002 0.000 0.246 41 V C 0.788 176.984 176.094 0.171 0.000 1.045 41 V CA 1.269 63.644 62.300 0.125 0.000 1.058 41 V CB -0.352 31.509 31.823 0.063 0.000 0.689 41 V HN 0.662 nan 8.190 nan 0.000 0.461 42 K N -0.512 119.934 120.400 0.078 0.000 2.543 42 K HA 0.642 4.963 4.320 0.002 0.000 0.255 42 K C -1.629 174.918 176.600 -0.089 0.000 0.934 42 K CA -0.222 56.110 56.287 0.076 0.000 0.810 42 K CB 2.117 34.643 32.500 0.042 0.000 1.315 42 K HN 0.087 nan 8.250 nan 0.000 0.433 43 A N 3.281 126.075 122.820 -0.045 0.000 2.409 43 A HA 0.277 4.598 4.320 0.002 0.000 0.300 43 A C -1.345 176.243 177.584 0.008 0.000 1.273 43 A CA -0.560 51.414 52.037 -0.106 0.000 0.774 43 A CB 0.787 19.674 19.000 -0.189 0.000 1.144 43 A HN 0.636 nan 8.150 nan 0.000 0.472 44 D N 2.720 123.101 120.400 -0.031 0.000 2.411 44 D HA 0.211 4.852 4.640 0.002 0.000 0.225 44 D C 1.294 177.587 176.300 -0.011 0.000 1.156 44 D CA 0.432 54.428 54.000 -0.008 0.000 0.874 44 D CB 1.047 41.834 40.800 -0.022 0.000 1.034 44 D HN 0.440 nan 8.370 nan 0.000 0.502 45 S N 1.299 117.005 115.700 0.010 0.000 2.562 45 S HA -0.115 4.356 4.470 0.002 0.000 0.221 45 S C 1.750 176.350 174.600 0.000 0.000 0.975 45 S CA 0.586 58.789 58.200 0.005 0.000 0.918 45 S CB -0.084 63.127 63.200 0.018 0.000 0.772 45 S HN 0.354 nan 8.310 nan 0.000 0.531 46 S N 1.893 117.593 115.700 0.001 0.000 2.446 46 S HA -0.052 4.419 4.470 0.002 0.000 0.225 46 S C 1.747 176.343 174.600 -0.007 0.000 1.016 46 S CA 0.975 59.174 58.200 -0.001 0.000 0.943 46 S CB -0.898 62.304 63.200 0.002 0.000 0.786 46 S HN 0.731 nan 8.310 nan 0.000 0.508 47 T N -2.247 112.299 114.554 -0.015 0.000 3.003 47 T HA 0.294 4.645 4.350 0.002 0.000 0.261 47 T C 0.088 174.769 174.700 -0.031 0.000 1.003 47 T CA -0.159 61.929 62.100 -0.020 0.000 0.917 47 T CB -0.394 68.460 68.868 -0.022 0.000 1.084 47 T HN 0.234 nan 8.240 nan 0.000 0.522 48 N N 2.161 120.838 118.700 -0.037 0.000 2.727 48 N HA -0.129 4.613 4.740 0.002 0.000 0.251 48 N C -0.938 174.513 175.510 -0.099 0.000 1.040 48 N CA 0.783 53.800 53.050 -0.055 0.000 0.712 48 N CB -1.367 37.099 38.487 -0.035 0.000 0.912 48 N HN 0.751 nan 8.380 nan 0.000 0.545 49 E N -0.512 119.614 120.200 -0.123 0.000 2.199 49 E HA 0.630 4.981 4.350 0.002 0.000 0.269 49 E C -0.486 175.946 176.600 -0.280 0.000 0.899 49 E CA -0.859 55.422 56.400 -0.199 0.000 0.772 49 E CB 2.314 31.939 29.700 -0.125 0.000 1.155 49 E HN -0.050 nan 8.360 nan 0.000 0.408 50 V N 2.694 122.292 119.914 -0.526 0.000 2.604 50 V HA 0.248 4.369 4.120 0.002 0.000 0.305 50 V C -1.012 174.801 176.094 -0.469 0.000 1.043 50 V CA -0.875 61.097 62.300 -0.546 0.000 0.888 50 V CB 2.111 33.512 31.823 -0.703 0.000 0.995 50 V HN 0.632 nan 8.190 nan 0.000 0.429 51 D N 3.909 124.182 120.400 -0.212 0.000 2.256 51 D HA 0.620 5.261 4.640 0.002 0.000 0.240 51 D C -0.683 175.639 176.300 0.037 0.000 1.062 51 D CA 0.022 54.000 54.000 -0.037 0.000 0.832 51 D CB 2.044 42.837 40.800 -0.011 0.000 1.135 51 D HN 0.317 nan 8.370 nan 0.000 0.484 52 L N 2.311 123.639 121.223 0.175 0.000 2.362 52 L HA 0.512 4.853 4.340 0.002 0.000 0.275 52 L C -1.178 175.859 176.870 0.278 0.000 0.998 52 L CA -0.799 54.171 54.840 0.216 0.000 0.820 52 L CB 1.858 44.081 42.059 0.273 0.000 1.270 52 L HN 0.092 nan 8.230 nan 0.000 0.415 53 V N 4.986 125.026 119.914 0.210 0.000 2.398 53 V HA 0.559 4.680 4.120 0.002 0.000 0.286 53 V C -1.008 175.214 176.094 0.213 0.000 1.026 53 V CA -0.426 61.972 62.300 0.163 0.000 0.868 53 V CB 1.186 33.028 31.823 0.031 0.000 0.982 53 V HN 0.716 nan 8.190 nan 0.000 0.443 54 Y N 2.800 123.090 120.300 -0.017 0.000 2.604 54 Y HA 0.688 5.239 4.550 0.002 0.000 0.331 54 Y C -1.650 174.278 175.900 0.047 0.000 1.158 54 Y CA -1.734 56.329 58.100 -0.062 0.000 1.056 54 Y CB 1.046 39.516 38.460 0.016 0.000 1.330 54 Y HN 0.511 nan 8.280 nan 0.000 0.457 55 Y N 1.328 121.644 120.300 0.026 0.000 2.310 55 Y HA 0.382 4.933 4.550 0.001 0.000 0.326 55 Y C 0.159 176.061 175.900 0.004 0.000 1.151 55 Y CA -0.956 57.087 58.100 -0.096 0.000 1.195 55 Y CB 1.647 40.065 38.460 -0.071 0.000 1.210 55 Y HN 0.659 nan 8.280 nan 0.000 0.483 56 E N 3.830 124.038 120.200 0.015 0.000 2.141 56 E HA 0.100 4.451 4.350 0.002 0.000 0.259 56 E C -1.223 175.239 176.600 -0.231 0.000 0.883 56 E CA -0.672 55.641 56.400 -0.145 0.000 0.744 56 E CB 1.009 30.668 29.700 -0.068 0.000 1.150 56 E HN 0.670 nan 8.360 nan 0.000 0.420 57 Q N 3.933 123.588 119.800 -0.243 0.000 2.294 57 Q HA 0.132 4.473 4.340 0.002 0.000 0.257 57 Q C -0.975 174.940 176.000 -0.141 0.000 0.955 57 Q CA -0.112 55.589 55.803 -0.170 0.000 0.936 57 Q CB 0.864 29.532 28.738 -0.117 0.000 1.188 57 Q HN 0.520 nan 8.270 nan 0.000 0.420 58 Q N 3.882 123.672 119.800 -0.017 0.000 2.331 58 Q HA 0.506 4.847 4.340 0.002 0.000 0.267 58 Q C -1.108 175.032 176.000 0.233 0.000 1.006 58 Q CA -0.531 55.371 55.803 0.165 0.000 0.818 58 Q CB 2.293 31.253 28.738 0.370 0.000 1.276 58 Q HN 0.468 nan 8.270 nan 0.000 0.450 59 R N 2.099 122.732 120.500 0.222 0.000 2.621 59 R HA 0.644 4.985 4.340 0.002 0.000 0.292 59 R C -1.340 175.149 176.300 0.315 0.000 0.969 59 R CA -0.596 55.570 56.100 0.110 0.000 0.887 59 R CB 1.587 31.883 30.300 -0.006 0.000 1.180 59 R HN 0.718 nan 8.270 nan 0.000 0.450 60 W N 0.883 122.208 121.300 0.042 0.000 2.961 60 W HA 0.628 5.289 4.660 0.003 0.000 0.368 60 W C -1.822 174.700 176.519 0.005 0.000 1.213 60 W CA -1.092 56.280 57.345 0.044 0.000 1.173 60 W CB 1.154 30.688 29.460 0.123 0.000 1.487 60 W HN 0.328 nan 8.180 nan 0.000 0.585 61 K N 1.657 122.160 120.400 0.171 0.000 2.553 61 K HA 0.604 4.925 4.320 0.002 0.000 0.250 61 K C -2.038 174.578 176.600 0.026 0.000 0.953 61 K CA -0.519 55.763 56.287 -0.009 0.000 0.800 61 K CB 1.540 34.015 32.500 -0.041 0.000 1.243 61 K HN 0.698 nan 8.250 nan 0.000 0.435 62 L N 3.807 125.008 121.223 -0.037 0.000 2.386 62 L HA 0.383 4.724 4.340 0.002 0.000 0.271 62 L C 0.577 177.395 176.870 -0.088 0.000 0.993 62 L CA -1.061 53.711 54.840 -0.112 0.000 0.819 62 L CB 1.821 43.755 42.059 -0.207 0.000 1.294 62 L HN 0.680 nan 8.230 nan 0.000 0.414 63 N N 0.385 119.033 118.700 -0.087 0.000 2.166 63 N HA -0.161 4.580 4.740 0.002 0.000 0.186 63 N C 1.787 177.290 175.510 -0.013 0.000 1.019 63 N CA 1.561 54.586 53.050 -0.043 0.000 0.856 63 N CB -0.102 38.367 38.487 -0.030 0.000 0.993 63 N HN 0.709 nan 8.380 nan 0.000 0.426 64 S N -0.046 115.633 115.700 -0.035 0.000 2.469 64 S HA -0.012 4.459 4.470 0.002 0.000 0.238 64 S C 1.602 176.242 174.600 0.066 0.000 0.998 64 S CA 0.614 58.825 58.200 0.018 0.000 0.957 64 S CB -0.369 62.839 63.200 0.012 0.000 0.764 64 S HN 0.256 nan 8.310 nan 0.000 0.514 65 L N 0.192 121.456 121.223 0.068 0.000 2.607 65 L HA 0.375 4.716 4.340 0.002 0.000 0.228 65 L C 0.731 177.748 176.870 0.243 0.000 1.123 65 L CA -0.179 54.759 54.840 0.163 0.000 0.890 65 L CB -0.212 41.938 42.059 0.152 0.000 1.103 65 L HN 0.270 nan 8.230 nan 0.000 0.468 66 M N 0.127 119.810 119.600 0.139 0.000 2.240 66 M HA 0.181 4.663 4.480 0.002 0.000 0.333 66 M C -0.611 175.868 176.300 0.299 0.000 1.110 66 M CA 0.418 55.778 55.300 0.100 0.000 1.173 66 M CB 0.702 33.313 32.600 0.018 0.000 1.458 66 M HN 0.148 nan 8.290 nan 0.000 0.458 67 W N 1.158 122.507 121.300 0.082 0.000 3.066 67 W HA 0.471 5.132 4.660 0.003 0.000 0.330 67 W C -2.098 174.527 176.519 0.177 0.000 1.253 67 W CA -1.002 56.416 57.345 0.123 0.000 1.187 67 W CB 0.477 29.952 29.460 0.026 0.000 1.434 67 W HN 0.396 nan 8.180 nan 0.000 0.572 68 D N 2.429 123.063 120.400 0.390 0.000 2.359 68 D HA 0.373 5.015 4.640 0.002 0.000 0.230 68 D C -1.491 175.036 176.300 0.378 0.000 1.118 68 D CA -2.508 51.607 54.000 0.192 0.000 0.844 68 D CB 2.076 42.959 40.800 0.138 0.000 1.059 68 D HN 0.065 nan 8.370 nan 0.000 0.493 69 P HA -0.140 nan 4.420 nan 0.000 0.217 69 P C 0.892 178.300 177.300 0.180 0.000 1.148 69 P CA 0.848 64.086 63.100 0.231 0.000 0.828 69 P CB 0.315 31.957 31.700 -0.096 0.000 0.783 70 N N -0.398 118.343 118.700 0.068 0.000 2.223 70 N HA -0.172 4.569 4.740 0.002 0.000 0.185 70 N C 1.612 177.113 175.510 -0.016 0.000 1.016 70 N CA 1.055 54.115 53.050 0.017 0.000 0.863 70 N CB -0.529 37.949 38.487 -0.015 0.000 0.983 70 N HN 0.340 nan 8.380 nan 0.000 0.429 71 E N -0.825 119.352 120.200 -0.038 0.000 2.481 71 E HA -0.028 4.323 4.350 0.002 0.000 0.195 71 E C -0.338 175.920 176.600 -0.571 0.000 1.047 71 E CA 0.352 56.563 56.400 -0.315 0.000 0.867 71 E CB 0.192 29.638 29.700 -0.423 0.000 0.858 71 E HN 0.369 nan 8.360 nan 0.000 0.513 72 Y N -1.181 119.147 120.300 0.045 0.000 2.614 72 Y HA 0.323 4.875 4.550 0.002 0.000 0.296 72 Y C 0.615 176.523 175.900 0.013 0.000 0.942 72 Y CA -0.326 57.773 58.100 -0.002 0.000 1.111 72 Y CB 1.233 39.657 38.460 -0.060 0.000 1.182 72 Y HN 0.032 nan 8.280 nan 0.000 0.624 73 G N 1.459 110.311 108.800 0.087 0.000 2.323 73 G HA2 -0.405 3.556 3.960 0.002 0.000 0.292 73 G HA3 -0.405 3.556 3.960 0.002 0.000 0.292 73 G C 0.255 175.208 174.900 0.088 0.000 1.040 73 G CA 0.602 45.739 45.100 0.062 0.000 0.942 73 G HN 0.705 nan 8.290 nan 0.000 0.506 74 N N -2.307 116.457 118.700 0.106 0.000 2.725 74 N HA -0.194 4.548 4.740 0.002 0.000 0.249 74 N C 0.435 176.028 175.510 0.139 0.000 1.103 74 N CA 1.445 54.552 53.050 0.094 0.000 0.707 74 N CB -1.392 37.122 38.487 0.045 0.000 1.043 74 N HN 0.801 nan 8.380 nan 0.000 0.553 75 I N 0.492 121.196 120.570 0.224 0.000 2.452 75 I HA 0.045 4.216 4.170 0.002 0.000 0.287 75 I C 1.826 178.210 176.117 0.444 0.000 1.079 75 I CA 0.200 61.664 61.300 0.274 0.000 1.387 75 I CB 0.852 38.978 38.000 0.209 0.000 1.404 75 I HN 0.295 nan 8.210 nan 0.000 0.522 76 T N 0.352 115.110 114.554 0.341 0.000 3.040 76 T HA 0.141 4.492 4.350 0.002 0.000 0.252 76 T C 0.099 175.068 174.700 0.447 0.000 1.064 76 T CA 0.077 62.370 62.100 0.321 0.000 1.110 76 T CB -0.028 68.947 68.868 0.179 0.000 0.921 76 T HN 0.676 nan 8.240 nan 0.000 0.480 77 D N 0.560 121.228 120.400 0.447 0.000 2.615 77 D HA 0.562 5.203 4.640 0.002 0.000 0.267 77 D C -0.911 175.622 176.300 0.388 0.000 1.236 77 D CA -1.219 53.020 54.000 0.398 0.000 0.839 77 D CB 0.841 41.722 40.800 0.135 0.000 1.380 77 D HN 0.371 nan 8.370 nan 0.000 0.433 78 F N -2.514 117.528 119.950 0.153 0.000 2.645 78 F HA 0.814 5.343 4.527 0.002 0.000 0.310 78 F C -0.969 174.863 175.800 0.054 0.000 1.102 78 F CA -1.299 56.732 58.000 0.052 0.000 0.952 78 F CB 1.402 40.375 39.000 -0.045 0.000 1.326 78 F HN 0.144 nan 8.300 nan 0.000 0.456 79 R N 0.900 121.510 120.500 0.183 0.000 2.428 79 R HA 0.742 5.084 4.340 0.002 0.000 0.294 79 R C -0.643 175.802 176.300 0.243 0.000 1.000 79 R CA -0.458 55.698 56.100 0.094 0.000 0.960 79 R CB 1.675 32.021 30.300 0.076 0.000 1.076 79 R HN 0.922 nan 8.270 nan 0.000 0.475 80 T N -0.050 114.593 114.554 0.149 0.000 2.853 80 T HA 0.290 4.641 4.350 0.002 0.000 0.311 80 T C -0.889 173.842 174.700 0.052 0.000 1.307 80 T CA -0.586 61.629 62.100 0.192 0.000 1.019 80 T CB 1.272 70.385 68.868 0.409 0.000 1.264 80 T HN 0.450 nan 8.240 nan 0.000 0.497 81 S N 1.700 117.405 115.700 0.008 0.000 2.537 81 S HA 0.374 4.846 4.470 0.002 0.000 0.286 81 S C 1.679 176.215 174.600 -0.107 0.000 1.299 81 S CA 0.228 58.402 58.200 -0.043 0.000 1.067 81 S CB 0.141 63.306 63.200 -0.057 0.000 0.864 81 S HN 0.933 nan 8.310 nan 0.000 0.494 82 A N 4.955 127.690 122.820 -0.142 0.000 2.024 82 A HA 0.045 4.366 4.320 0.002 0.000 0.220 82 A C 2.294 179.749 177.584 -0.215 0.000 1.164 82 A CA 1.760 53.622 52.037 -0.292 0.000 0.643 82 A CB -1.067 17.634 19.000 -0.498 0.000 0.806 82 A HN 1.177 nan 8.150 nan 0.000 0.451 83 A N -0.130 122.600 122.820 -0.148 0.000 2.015 83 A HA -0.100 4.221 4.320 0.002 0.000 0.219 83 A C 1.464 178.960 177.584 -0.148 0.000 1.163 83 A CA 1.557 53.520 52.037 -0.124 0.000 0.646 83 A CB -0.358 18.588 19.000 -0.090 0.000 0.806 83 A HN 0.425 nan 8.150 nan 0.000 0.448 84 D N -0.310 119.958 120.400 -0.221 0.000 2.363 84 D HA 0.128 4.770 4.640 0.002 0.000 0.220 84 D C 0.751 176.833 176.300 -0.364 0.000 0.994 84 D CA 0.732 54.484 54.000 -0.412 0.000 0.890 84 D CB -0.074 40.309 40.800 -0.696 0.000 0.906 84 D HN 0.729 nan 8.370 nan 0.000 0.530 85 I N -5.040 115.462 120.570 -0.113 0.000 3.264 85 I HA 0.499 4.671 4.170 0.002 0.000 0.315 85 I C -0.778 175.456 176.117 0.195 0.000 1.154 85 I CA -1.607 59.764 61.300 0.118 0.000 0.962 85 I CB 1.558 39.691 38.000 0.222 0.000 1.265 85 I HN -0.250 nan 8.210 nan 0.000 0.463 86 W N 3.001 124.412 121.300 0.184 0.000 2.190 86 W HA 0.572 5.233 4.660 0.002 0.000 0.330 86 W C -0.371 176.201 176.519 0.088 0.000 1.299 86 W CA 0.575 58.015 57.345 0.158 0.000 1.215 86 W CB 1.026 30.684 29.460 0.331 0.000 1.147 86 W HN 0.758 nan 8.180 nan 0.000 0.563 87 T N 4.515 118.498 114.554 -0.952 0.000 2.906 87 T HA 0.560 4.911 4.350 0.002 0.000 0.295 87 T C -2.653 170.873 174.700 -1.957 0.000 1.061 87 T CA -2.186 59.203 62.100 -1.186 0.000 1.000 87 T CB 1.698 70.219 68.868 -0.577 0.000 1.103 87 T HN 0.333 nan 8.240 nan 0.000 0.486 88 P HA 0.226 nan 4.420 nan 0.000 0.275 88 P C -0.270 176.803 177.300 -0.378 0.000 1.228 88 P CA -0.205 62.339 63.100 -0.927 0.000 0.786 88 P CB 0.606 32.010 31.700 -0.493 0.000 0.927 89 D N 2.493 122.834 120.400 -0.099 0.000 3.038 89 D HA 0.045 4.686 4.640 0.002 0.000 0.243 89 D C 0.296 176.684 176.300 0.146 0.000 1.245 89 D CA -0.265 53.766 54.000 0.052 0.000 0.871 89 D CB -0.492 40.419 40.800 0.185 0.000 1.089 89 D HN 0.067 nan 8.370 nan 0.000 0.464 90 I N 1.082 121.715 120.570 0.105 0.000 2.648 90 I HA 0.129 4.300 4.170 0.002 0.000 0.284 90 I C 0.612 176.840 176.117 0.185 0.000 1.153 90 I CA 0.152 61.551 61.300 0.166 0.000 1.426 90 I CB 0.388 38.480 38.000 0.154 0.000 1.381 90 I HN -0.022 nan 8.210 nan 0.000 0.571 91 T N 4.666 119.318 114.554 0.164 0.000 2.952 91 T HA 0.557 4.909 4.350 0.002 0.000 0.305 91 T C -0.122 174.463 174.700 -0.192 0.000 1.064 91 T CA -0.621 61.531 62.100 0.087 0.000 1.008 91 T CB 1.878 70.880 68.868 0.222 0.000 1.078 91 T HN 0.688 nan 8.240 nan 0.000 0.459 92 A N 2.197 124.854 122.820 -0.272 0.000 2.438 92 A HA 0.388 4.709 4.320 0.002 0.000 0.280 92 A C 0.465 177.875 177.584 -0.288 0.000 1.160 92 A CA -0.075 51.513 52.037 -0.749 0.000 0.821 92 A CB -0.333 18.300 19.000 -0.611 0.000 1.101 92 A HN 0.884 nan 8.150 nan 0.000 0.515 93 Y N 1.770 121.942 120.300 -0.213 0.000 2.373 93 Y HA -0.082 4.469 4.550 0.002 0.000 0.293 93 Y C 1.927 177.828 175.900 0.002 0.000 1.129 93 Y CA 1.378 59.488 58.100 0.017 0.000 1.226 93 Y CB -0.147 38.340 38.460 0.045 0.000 1.000 93 Y HN 0.618 nan 8.280 nan 0.000 0.549 94 S N -0.678 115.056 115.700 0.056 0.000 2.574 94 S HA 0.116 4.588 4.470 0.002 0.000 0.242 94 S C 0.582 175.239 174.600 0.095 0.000 0.982 94 S CA -0.317 57.932 58.200 0.082 0.000 0.977 94 S CB -0.535 62.718 63.200 0.088 0.000 0.814 94 S HN 0.280 nan 8.310 nan 0.000 0.464 95 S N 1.723 117.456 115.700 0.055 0.000 2.579 95 S HA 0.234 4.706 4.470 0.002 0.000 0.275 95 S C 1.080 175.719 174.600 0.065 0.000 1.345 95 S CA 0.128 58.373 58.200 0.076 0.000 1.031 95 S CB 0.843 64.064 63.200 0.034 0.000 0.892 95 S HN 0.455 nan 8.310 nan 0.000 0.529 96 T N -1.273 113.318 114.554 0.062 0.000 3.003 96 T HA 0.354 4.706 4.350 0.002 0.000 0.261 96 T C 0.471 175.182 174.700 0.018 0.000 1.003 96 T CA -0.529 61.589 62.100 0.030 0.000 0.917 96 T CB -0.003 68.873 68.868 0.014 0.000 1.084 96 T HN 0.570 nan 8.240 nan 0.000 0.522 97 R N 1.148 121.664 120.500 0.026 0.000 2.836 97 R HA 0.560 4.901 4.340 0.002 0.000 0.269 97 R C -3.211 173.098 176.300 0.016 0.000 1.010 97 R CA -2.127 53.983 56.100 0.017 0.000 0.930 97 R CB 0.277 30.590 30.300 0.021 0.000 1.218 97 R HN 0.059 nan 8.270 nan 0.000 0.473 98 P HA 0.073 nan 4.420 nan 0.000 0.268 98 P C -0.244 177.069 177.300 0.022 0.000 1.204 98 P CA -0.296 62.804 63.100 0.000 0.000 0.768 98 P CB 0.419 32.114 31.700 -0.008 0.000 0.842 99 V N 4.080 124.013 119.914 0.030 0.000 2.673 99 V HA -0.047 4.074 4.120 0.002 0.000 0.303 99 V C 0.747 176.860 176.094 0.031 0.000 1.046 99 V CA 0.422 62.755 62.300 0.054 0.000 1.126 99 V CB -0.188 31.679 31.823 0.073 0.000 0.934 99 V HN 0.509 nan 8.190 nan 0.000 0.487 100 Q N 2.967 122.785 119.800 0.030 0.000 2.290 100 Q HA 0.477 4.818 4.340 0.002 0.000 0.259 100 Q C -0.925 175.071 176.000 -0.005 0.000 0.941 100 Q CA -0.620 55.190 55.803 0.012 0.000 0.912 100 Q CB 2.153 30.899 28.738 0.014 0.000 1.244 100 Q HN 0.619 nan 8.270 nan 0.000 0.441 101 V N 4.780 124.688 119.914 -0.009 0.000 2.498 101 V HA 0.115 4.236 4.120 0.002 0.000 0.279 101 V C 0.780 176.860 176.094 -0.024 0.000 1.048 101 V CA 0.073 62.359 62.300 -0.023 0.000 0.967 101 V CB 0.942 32.761 31.823 -0.005 0.000 0.988 101 V HN 0.788 nan 8.190 nan 0.000 0.473 102 L N 3.509 124.709 121.223 -0.039 0.000 2.731 102 L HA 0.255 4.596 4.340 0.002 0.000 0.240 102 L C 0.792 177.642 176.870 -0.032 0.000 1.120 102 L CA 0.196 55.019 54.840 -0.029 0.000 0.913 102 L CB 0.519 42.563 42.059 -0.024 0.000 1.213 102 L HN 0.770 nan 8.230 nan 0.000 0.515 103 S N -1.328 114.345 115.700 -0.046 0.000 2.599 103 S HA 0.685 5.156 4.470 0.002 0.000 0.294 103 S C -2.795 171.789 174.600 -0.027 0.000 1.094 103 S CA -1.518 56.649 58.200 -0.055 0.000 0.931 103 S CB 1.615 64.749 63.200 -0.111 0.000 1.093 103 S HN -0.231 nan 8.310 nan 0.000 0.488 104 P HA 0.132 nan 4.420 nan 0.000 0.264 104 P C -0.712 176.627 177.300 0.066 0.000 1.183 104 P CA 0.037 63.146 63.100 0.016 0.000 0.763 104 P CB 0.205 31.910 31.700 0.008 0.000 0.807 105 Q N 2.962 122.827 119.800 0.108 0.000 3.006 105 Q HA 0.316 4.657 4.340 0.002 0.000 0.260 105 Q C -0.186 175.924 176.000 0.184 0.000 1.356 105 Q CA 0.256 56.202 55.803 0.237 0.000 1.070 105 Q CB -0.223 28.615 28.738 0.167 0.000 1.507 105 Q HN 0.491 nan 8.270 nan 0.000 0.568 106 I N 0.450 121.154 120.570 0.225 0.000 2.533 106 I HA 0.603 4.774 4.170 0.002 0.000 0.290 106 I C -0.418 175.809 176.117 0.182 0.000 1.056 106 I CA -0.994 60.379 61.300 0.123 0.000 1.057 106 I CB 2.101 40.142 38.000 0.067 0.000 1.240 106 I HN 0.212 nan 8.210 nan 0.000 0.423 107 A N 5.561 128.423 122.820 0.071 0.000 2.330 107 A HA 0.868 5.189 4.320 0.002 0.000 0.329 107 A C -0.849 176.694 177.584 -0.069 0.000 1.135 107 A CA -0.587 51.477 52.037 0.045 0.000 0.817 107 A CB 1.596 20.551 19.000 -0.076 0.000 1.269 107 A HN 0.414 nan 8.150 nan 0.000 0.469 108 V N 1.581 121.423 119.914 -0.120 0.000 2.398 108 V HA 0.441 4.563 4.120 0.002 0.000 0.286 108 V C -0.387 175.525 176.094 -0.303 0.000 1.026 108 V CA -0.397 61.787 62.300 -0.194 0.000 0.868 108 V CB 1.275 33.020 31.823 -0.129 0.000 0.982 108 V HN 0.604 nan 8.190 nan 0.000 0.443 109 V N 4.117 123.742 119.914 -0.481 0.000 2.417 109 V HA 0.531 4.652 4.120 0.002 0.000 0.291 109 V C 0.268 176.233 176.094 -0.216 0.000 1.024 109 V CA -0.306 61.723 62.300 -0.452 0.000 0.861 109 V CB 1.898 33.303 31.823 -0.697 0.000 0.985 109 V HN 0.935 nan 8.190 nan 0.000 0.436 110 T N 2.154 116.617 114.554 -0.152 0.000 2.945 110 T HA 0.313 4.664 4.350 0.002 0.000 0.286 110 T C 1.112 175.478 174.700 -0.557 0.000 1.025 110 T CA -0.109 61.879 62.100 -0.187 0.000 1.039 110 T CB 1.241 69.955 68.868 -0.257 0.000 1.068 110 T HN 0.991 nan 8.240 nan 0.000 0.497 111 H N 0.574 119.039 119.070 -1.007 0.000 2.489 111 H HA -0.085 4.472 4.556 0.002 0.000 0.295 111 H C 1.218 176.019 175.328 -0.878 0.000 1.082 111 H CA 1.892 56.827 56.048 -1.856 0.000 1.295 111 H CB -0.328 28.495 29.762 -1.564 0.000 1.380 111 H HN 0.579 nan 8.280 nan 0.000 0.548 112 D N -0.540 119.256 120.400 -1.007 0.000 2.363 112 D HA 0.079 4.720 4.640 0.002 0.000 0.226 112 D C 1.730 177.832 176.300 -0.330 0.000 1.020 112 D CA 0.616 54.280 54.000 -0.561 0.000 0.892 112 D CB -0.350 40.137 40.800 -0.522 0.000 0.900 112 D HN 0.659 nan 8.370 nan 0.000 0.531 113 G N 0.006 108.622 108.800 -0.307 0.000 2.157 113 G HA2 -0.273 3.688 3.960 0.002 0.000 0.248 113 G HA3 -0.273 3.688 3.960 0.002 0.000 0.248 113 G C 0.322 175.111 174.900 -0.185 0.000 0.979 113 G CA 0.250 45.260 45.100 -0.150 0.000 0.650 113 G HN 0.788 nan 8.290 nan 0.000 0.529 114 S N -0.606 114.943 115.700 -0.252 0.000 2.565 114 S HA 0.717 5.188 4.470 0.002 0.000 0.274 114 S C 0.052 174.429 174.600 -0.371 0.000 1.309 114 S CA -0.263 57.765 58.200 -0.286 0.000 1.043 114 S CB 2.670 65.720 63.200 -0.250 0.000 0.939 114 S HN 1.041 nan 8.310 nan 0.000 0.504 115 V N 3.767 123.327 119.914 -0.591 0.000 2.555 115 V HA 0.596 4.717 4.120 0.002 0.000 0.302 115 V C -0.314 175.376 176.094 -0.675 0.000 1.038 115 V CA -0.743 61.110 62.300 -0.746 0.000 0.887 115 V CB 1.595 32.649 31.823 -1.280 0.000 0.991 115 V HN 1.028 nan 8.190 nan 0.000 0.434 116 M N 5.593 124.947 119.600 -0.410 0.000 2.253 116 M HA 0.709 5.191 4.480 0.002 0.000 0.314 116 M C -1.991 174.272 176.300 -0.061 0.000 1.019 116 M CA -0.358 54.805 55.300 -0.228 0.000 0.932 116 M CB 1.585 34.092 32.600 -0.154 0.000 1.606 116 M HN 0.600 nan 8.290 nan 0.000 0.430 117 F N 6.917 126.774 119.950 -0.155 0.000 2.562 117 F HA 0.669 5.197 4.527 0.002 0.000 0.319 117 F C -1.874 173.909 175.800 -0.028 0.000 1.154 117 F CA -1.210 56.762 58.000 -0.047 0.000 0.931 117 F CB 1.324 40.389 39.000 0.108 0.000 1.198 117 F HN 0.533 nan 8.300 nan 0.000 0.444 118 I N 8.412 128.713 120.570 -0.449 0.000 2.698 118 I HA 0.257 4.429 4.170 0.002 0.000 0.276 118 I C -2.497 173.271 176.117 -0.582 0.000 1.166 118 I CA -1.624 59.400 61.300 -0.460 0.000 1.101 118 I CB 1.226 39.049 38.000 -0.295 0.000 1.305 118 I HN 0.323 nan 8.210 nan 0.000 0.526 119 P HA 0.257 nan 4.420 nan 0.000 0.276 119 P C -0.346 176.772 177.300 -0.304 0.000 1.235 119 P CA -0.106 62.681 63.100 -0.522 0.000 0.772 119 P CB 1.549 32.923 31.700 -0.545 0.000 0.871 120 A N 4.367 127.066 122.820 -0.202 0.000 2.331 120 A HA 0.486 4.807 4.320 0.002 0.000 0.283 120 A C -0.022 177.461 177.584 -0.168 0.000 1.142 120 A CA -0.276 51.712 52.037 -0.082 0.000 0.812 120 A CB 0.398 19.424 19.000 0.043 0.000 1.074 120 A HN 0.609 nan 8.150 nan 0.000 0.497 121 Q N 0.793 120.416 119.800 -0.295 0.000 2.418 121 Q HA 0.510 4.851 4.340 0.002 0.000 0.282 121 Q C -0.967 174.936 176.000 -0.161 0.000 1.044 121 Q CA -0.824 54.824 55.803 -0.259 0.000 0.813 121 Q CB 2.622 31.158 28.738 -0.336 0.000 1.428 121 Q HN 0.766 nan 8.270 nan 0.000 0.402 122 R N 1.602 122.095 120.500 -0.012 0.000 2.295 122 R HA 0.566 4.908 4.340 0.002 0.000 0.324 122 R C -1.632 174.764 176.300 0.161 0.000 0.968 122 R CA -0.575 55.578 56.100 0.088 0.000 0.837 122 R CB 0.800 31.134 30.300 0.055 0.000 1.133 122 R HN 0.597 nan 8.270 nan 0.000 0.450 123 L N 3.008 124.401 121.223 0.283 0.000 2.356 123 L HA 0.471 4.812 4.340 0.002 0.000 0.277 123 L C -1.243 175.795 176.870 0.280 0.000 0.996 123 L CA -0.002 55.022 54.840 0.306 0.000 0.822 123 L CB 2.377 44.705 42.059 0.448 0.000 1.256 123 L HN 0.558 nan 8.230 nan 0.000 0.413 124 S N 5.393 121.207 115.700 0.190 0.000 2.442 124 S HA 0.770 5.241 4.470 0.002 0.000 0.297 124 S C -0.728 173.980 174.600 0.180 0.000 1.131 124 S CA -0.349 57.917 58.200 0.110 0.000 1.092 124 S CB 0.468 63.686 63.200 0.030 0.000 0.998 124 S HN 0.516 nan 8.310 nan 0.000 0.478 125 F N -0.400 119.531 119.950 -0.032 0.000 2.664 125 F HA 0.687 5.215 4.527 0.002 0.000 0.317 125 F C -0.818 174.961 175.800 -0.035 0.000 1.108 125 F CA -1.702 56.271 58.000 -0.045 0.000 0.957 125 F CB 0.948 39.900 39.000 -0.081 0.000 1.365 125 F HN 0.253 nan 8.300 nan 0.000 0.475 126 M N 2.667 122.331 119.600 0.107 0.000 2.227 126 M HA 0.379 4.861 4.480 0.002 0.000 0.349 126 M C -0.867 175.425 176.300 -0.013 0.000 1.443 126 M CA 0.028 55.335 55.300 0.011 0.000 1.110 126 M CB 0.601 33.243 32.600 0.070 0.000 1.773 126 M HN 0.721 nan 8.290 nan 0.000 0.463 127 c N 3.846 122.374 118.600 -0.119 0.000 2.924 127 c HA 0.236 4.808 4.570 0.002 0.000 0.400 127 c C -1.256 172.800 174.090 -0.058 0.000 1.032 127 c CA -0.966 55.303 56.329 -0.099 0.000 1.236 127 c CB 1.132 43.441 42.510 -0.334 0.000 1.660 127 c HN 0.875 nan 8.230 nan 0.000 0.510 128 D N 6.970 127.366 120.400 -0.005 0.000 2.393 128 D HA 0.337 4.978 4.640 0.002 0.000 0.232 128 D C -1.293 175.005 176.300 -0.003 0.000 1.192 128 D CA -1.616 52.379 54.000 -0.008 0.000 0.882 128 D CB 1.444 42.242 40.800 -0.003 0.000 1.038 128 D HN 0.544 nan 8.370 nan 0.000 0.499 129 P HA 0.046 nan 4.420 nan 0.000 0.255 129 P C -0.121 177.139 177.300 -0.067 0.000 1.357 129 P CA -0.243 62.843 63.100 -0.022 0.000 0.839 129 P CB -0.176 31.546 31.700 0.035 0.000 1.356 130 T N 0.656 115.181 114.554 -0.049 0.000 2.908 130 T HA 0.303 4.655 4.350 0.002 0.000 0.301 130 T C 1.527 176.177 174.700 -0.084 0.000 1.019 130 T CA 1.540 63.610 62.100 -0.049 0.000 1.152 130 T CB 0.035 68.884 68.868 -0.032 0.000 0.966 130 T HN 0.381 nan 8.240 nan 0.000 0.540 131 G N 1.992 110.745 108.800 -0.078 0.000 2.213 131 G HA2 -0.287 3.675 3.960 0.002 0.000 0.236 131 G HA3 -0.287 3.675 3.960 0.002 0.000 0.236 131 G C 1.094 175.914 174.900 -0.134 0.000 0.991 131 G CA 0.179 45.220 45.100 -0.097 0.000 0.629 131 G HN 0.680 nan 8.290 nan 0.000 0.517 132 V N 2.249 122.066 119.914 -0.162 0.000 2.720 132 V HA -0.019 4.102 4.120 0.002 0.000 0.256 132 V C 2.198 178.268 176.094 -0.040 0.000 1.082 132 V CA 2.841 65.034 62.300 -0.177 0.000 1.101 132 V CB -0.176 31.569 31.823 -0.130 0.000 0.693 132 V HN 0.684 nan 8.190 nan 0.000 0.479 133 D N -0.413 119.975 120.400 -0.021 0.000 2.325 133 D HA 0.052 4.693 4.640 0.002 0.000 0.225 133 D C 0.837 177.125 176.300 -0.020 0.000 1.096 133 D CA 0.698 54.695 54.000 -0.005 0.000 0.844 133 D CB -0.019 40.784 40.800 0.004 0.000 0.925 133 D HN 0.596 nan 8.370 nan 0.000 0.513 134 S N -1.163 114.516 115.700 -0.036 0.000 2.759 134 S HA 0.322 4.793 4.470 0.002 0.000 0.310 134 S C 0.929 175.507 174.600 -0.037 0.000 1.123 134 S CA -0.775 57.405 58.200 -0.034 0.000 0.959 134 S CB 2.487 65.664 63.200 -0.038 0.000 1.172 134 S HN -0.034 nan 8.310 nan 0.000 0.539 135 E N 0.198 120.380 120.200 -0.030 0.000 2.152 135 E HA -0.115 4.236 4.350 0.002 0.000 0.192 135 E C 1.352 177.932 176.600 -0.035 0.000 0.983 135 E CA 1.045 57.429 56.400 -0.027 0.000 0.818 135 E CB -0.141 29.547 29.700 -0.020 0.000 0.758 135 E HN 0.756 nan 8.360 nan 0.000 0.467 136 E N -0.067 120.109 120.200 -0.041 0.000 2.204 136 E HA 0.033 4.384 4.350 0.002 0.000 0.194 136 E C 0.875 177.432 176.600 -0.073 0.000 0.989 136 E CA 0.721 57.093 56.400 -0.047 0.000 0.824 136 E CB -0.100 29.574 29.700 -0.044 0.000 0.756 136 E HN 0.396 nan 8.360 nan 0.000 0.477 137 G N 0.069 108.810 108.800 -0.099 0.000 2.796 137 G HA2 -0.057 3.905 3.960 0.002 0.000 0.226 137 G HA3 -0.057 3.905 3.960 0.002 0.000 0.226 137 G C -0.192 174.563 174.900 -0.242 0.000 1.381 137 G CA -0.621 44.373 45.100 -0.177 0.000 0.867 137 G HN 0.537 nan 8.290 nan 0.000 0.552 138 A N -0.901 121.641 122.820 -0.464 0.000 2.282 138 A HA 0.926 5.248 4.320 0.002 0.000 0.319 138 A C 0.388 177.798 177.584 -0.290 0.000 1.121 138 A CA 0.638 52.410 52.037 -0.442 0.000 0.836 138 A CB 1.339 19.915 19.000 -0.706 0.000 1.146 138 A HN 1.649 nan 8.150 nan 0.000 0.494 139 T N 0.518 115.019 114.554 -0.088 0.000 2.812 139 T HA 0.527 4.878 4.350 0.002 0.000 0.282 139 T C -0.937 173.841 174.700 0.130 0.000 0.990 139 T CA -0.211 61.915 62.100 0.044 0.000 0.960 139 T CB 0.727 69.607 68.868 0.020 0.000 0.948 139 T HN 0.684 nan 8.240 nan 0.000 0.438 140 c N 2.620 121.357 118.600 0.228 0.000 2.712 140 c HA 0.948 5.519 4.570 0.002 0.000 0.308 140 c C -0.107 174.085 174.090 0.171 0.000 1.201 140 c CA -0.542 55.932 56.329 0.242 0.000 1.554 140 c CB 1.034 43.764 42.510 0.368 0.000 2.117 140 c HN 1.069 nan 8.230 nan 0.000 0.480 141 A N 1.818 124.722 122.820 0.139 0.000 2.393 141 A HA 0.854 5.176 4.320 0.002 0.000 0.306 141 A C -1.234 176.333 177.584 -0.028 0.000 1.050 141 A CA -0.461 51.594 52.037 0.030 0.000 0.724 141 A CB 1.529 20.547 19.000 0.030 0.000 1.248 141 A HN 1.360 nan 8.150 nan 0.000 0.424 142 V N 2.581 122.377 119.914 -0.195 0.000 2.686 142 V HA 0.604 4.725 4.120 0.002 0.000 0.306 142 V C -1.053 174.880 176.094 -0.269 0.000 1.065 142 V CA -0.700 61.395 62.300 -0.343 0.000 0.894 142 V CB 1.835 33.146 31.823 -0.852 0.000 1.004 142 V HN 0.891 nan 8.190 nan 0.000 0.424 143 K N 6.045 126.304 120.400 -0.235 0.000 2.159 143 K HA 0.640 4.962 4.320 0.002 0.000 0.266 143 K C -1.453 174.875 176.600 -0.453 0.000 0.975 143 K CA -0.197 56.026 56.287 -0.106 0.000 0.865 143 K CB 1.894 34.467 32.500 0.120 0.000 1.087 143 K HN 0.585 nan 8.250 nan 0.000 0.446 144 F N 0.266 120.058 119.950 -0.263 0.000 2.522 144 F HA 0.672 5.201 4.527 0.003 0.000 0.324 144 F C 0.776 176.367 175.800 -0.348 0.000 1.077 144 F CA -0.315 57.476 58.000 -0.348 0.000 0.944 144 F CB 2.537 41.544 39.000 0.012 0.000 1.175 144 F HN 0.684 nan 8.300 nan 0.000 0.468 145 G N 0.225 108.852 108.800 -0.288 0.000 2.342 145 G HA2 0.335 4.296 3.960 0.002 0.000 0.297 145 G HA3 0.335 4.296 3.960 0.002 0.000 0.297 145 G C -1.690 173.358 174.900 0.247 0.000 1.313 145 G CA -0.911 44.240 45.100 0.085 0.000 0.830 145 G HN 0.611 nan 8.290 nan 0.000 0.506 146 S N -0.497 115.416 115.700 0.355 0.000 2.562 146 S HA 0.163 4.634 4.470 0.002 0.000 0.281 146 S C 1.013 175.918 174.600 0.509 0.000 1.333 146 S CA 0.045 58.488 58.200 0.405 0.000 1.052 146 S CB 0.278 63.716 63.200 0.397 0.000 0.884 146 S HN 0.586 nan 8.310 nan 0.000 0.506 147 W N 4.504 125.971 121.300 0.278 0.000 2.453 147 W HA -0.036 4.625 4.660 0.002 0.000 0.289 147 W C 1.330 177.914 176.519 0.108 0.000 1.215 147 W CA 1.599 59.072 57.345 0.212 0.000 1.297 147 W CB 0.013 29.555 29.460 0.137 0.000 1.113 147 W HN 0.728 nan 8.180 nan 0.000 0.551 148 V N -3.346 116.653 119.914 0.142 0.000 3.455 148 V HA 0.220 4.342 4.120 0.002 0.000 0.250 148 V C -0.008 175.998 176.094 -0.145 0.000 1.230 148 V CA -0.070 62.173 62.300 -0.095 0.000 1.105 148 V CB -0.897 30.831 31.823 -0.159 0.000 0.850 148 V HN -0.072 nan 8.190 nan 0.000 0.461 149 Y N 2.918 123.291 120.300 0.123 0.000 2.310 149 Y HA 0.651 5.203 4.550 0.002 0.000 0.326 149 Y C 1.216 177.115 175.900 -0.002 0.000 1.151 149 Y CA 0.213 58.359 58.100 0.076 0.000 1.195 149 Y CB 1.313 39.835 38.460 0.103 0.000 1.210 149 Y HN 0.320 nan 8.280 nan 0.000 0.483 150 S N 0.469 116.177 115.700 0.013 0.000 2.686 150 S HA 0.342 4.813 4.470 0.002 0.000 0.270 150 S C 1.460 175.921 174.600 -0.231 0.000 1.194 150 S CA -0.309 57.627 58.200 -0.439 0.000 0.990 150 S CB 0.984 63.750 63.200 -0.724 0.000 1.029 150 S HN 0.912 nan 8.310 nan 0.000 0.560 151 G N -0.360 108.197 108.800 -0.404 0.000 2.498 151 G HA2 -0.042 3.919 3.960 0.002 0.000 0.219 151 G HA3 -0.042 3.919 3.960 0.002 0.000 0.219 151 G C 0.743 175.577 174.900 -0.110 0.000 1.119 151 G CA 0.226 45.188 45.100 -0.230 0.000 0.766 151 G HN 0.587 nan 8.290 nan 0.000 0.552 152 F N 0.874 120.765 119.950 -0.099 0.000 2.293 152 F HA 0.130 4.658 4.527 0.002 0.000 0.300 152 F C 2.451 178.235 175.800 -0.026 0.000 1.086 152 F CA 0.896 58.867 58.000 -0.048 0.000 1.375 152 F CB -0.025 38.950 39.000 -0.042 0.000 1.045 152 F HN 0.199 nan 8.300 nan 0.000 0.516 153 E N -0.598 119.699 120.200 0.162 0.000 2.175 153 E HA 0.231 4.582 4.350 0.002 0.000 0.195 153 E C 0.295 176.878 176.600 -0.028 0.000 0.934 153 E CA 0.521 56.964 56.400 0.071 0.000 0.870 153 E CB 0.498 30.289 29.700 0.152 0.000 0.838 153 E HN 0.086 nan 8.360 nan 0.000 0.474 154 I N 1.942 122.512 120.570 0.000 0.000 2.420 154 I HA 0.209 4.380 4.170 0.002 0.000 0.282 154 I C -0.889 175.250 176.117 0.038 0.000 1.019 154 I CA -0.699 60.599 61.300 -0.003 0.000 1.130 154 I CB 1.339 39.347 38.000 0.013 0.000 1.262 154 I HN -0.026 nan 8.210 nan 0.000 0.454 155 D N 7.603 128.025 120.400 0.038 0.000 2.280 155 D HA 0.375 5.017 4.640 0.002 0.000 0.243 155 D C -0.536 175.801 176.300 0.061 0.000 1.129 155 D CA -0.135 53.891 54.000 0.043 0.000 0.848 155 D CB 1.405 42.231 40.800 0.043 0.000 1.107 155 D HN 0.345 nan 8.370 nan 0.000 0.471 156 L N 3.891 125.154 121.223 0.067 0.000 2.334 156 L HA 0.395 4.736 4.340 0.002 0.000 0.277 156 L C 0.596 177.505 176.870 0.064 0.000 1.075 156 L CA -0.488 54.399 54.840 0.078 0.000 0.804 156 L CB 1.020 43.137 42.059 0.097 0.000 1.174 156 L HN 0.364 nan 8.230 nan 0.000 0.438 157 K N 0.517 120.952 120.400 0.059 0.000 2.480 157 K HA 0.736 5.058 4.320 0.002 0.000 0.258 157 K C -0.983 175.639 176.600 0.036 0.000 0.990 157 K CA -0.853 55.463 56.287 0.047 0.000 0.857 157 K CB 2.059 34.583 32.500 0.040 0.000 1.384 157 K HN 0.503 nan 8.250 nan 0.000 0.446 158 T N -2.270 112.304 114.554 0.033 0.000 2.932 158 T HA 0.278 4.629 4.350 0.002 0.000 0.289 158 T C -0.153 174.557 174.700 0.016 0.000 1.039 158 T CA -0.616 61.496 62.100 0.021 0.000 1.024 158 T CB 1.554 70.445 68.868 0.038 0.000 1.090 158 T HN 0.515 nan 8.240 nan 0.000 0.496 159 D N 0.246 120.651 120.400 0.007 0.000 2.240 159 D HA 0.168 4.810 4.640 0.002 0.000 0.206 159 D C 0.746 177.053 176.300 0.012 0.000 0.963 159 D CA 1.017 55.021 54.000 0.007 0.000 0.863 159 D CB 0.548 41.347 40.800 -0.001 0.000 0.973 159 D HN 0.711 nan 8.370 nan 0.000 0.501 160 T N -0.884 113.680 114.554 0.016 0.000 2.864 160 T HA 0.239 4.590 4.350 0.002 0.000 0.299 160 T C -0.628 174.091 174.700 0.031 0.000 1.166 160 T CA -0.650 61.463 62.100 0.021 0.000 1.007 160 T CB 1.707 70.587 68.868 0.020 0.000 1.219 160 T HN -0.122 nan 8.240 nan 0.000 0.506 161 D N 1.061 121.480 120.400 0.030 0.000 2.350 161 D HA 0.079 4.720 4.640 0.002 0.000 0.213 161 D C 0.184 176.505 176.300 0.035 0.000 1.031 161 D CA 0.273 54.294 54.000 0.036 0.000 0.861 161 D CB 0.211 41.029 40.800 0.030 0.000 0.926 161 D HN 0.264 nan 8.370 nan 0.000 0.520 162 Q N 0.896 120.714 119.800 0.031 0.000 2.274 162 Q HA 0.317 4.658 4.340 0.002 0.000 0.256 162 Q C -0.221 175.802 176.000 0.039 0.000 0.927 162 Q CA -0.656 55.163 55.803 0.028 0.000 0.939 162 Q CB 2.279 31.030 28.738 0.021 0.000 1.201 162 Q HN 0.045 nan 8.270 nan 0.000 0.426 163 V N 2.286 122.223 119.914 0.039 0.000 2.686 163 V HA -0.014 4.107 4.120 0.002 0.000 0.295 163 V C 0.513 176.636 176.094 0.049 0.000 1.055 163 V CA -0.397 61.938 62.300 0.057 0.000 1.050 163 V CB 1.047 32.890 31.823 0.034 0.000 0.984 163 V HN 0.639 nan 8.190 nan 0.000 0.482 164 D N 3.819 124.258 120.400 0.065 0.000 2.338 164 D HA 0.156 4.797 4.640 0.002 0.000 0.255 164 D C 0.359 176.696 176.300 0.062 0.000 1.237 164 D CA 0.268 54.304 54.000 0.059 0.000 0.883 164 D CB 0.777 41.618 40.800 0.068 0.000 1.087 164 D HN 0.471 nan 8.370 nan 0.000 0.485 165 L N 2.872 124.130 121.223 0.058 0.000 2.857 165 L HA 0.026 4.367 4.340 0.002 0.000 0.249 165 L C 2.070 179.001 176.870 0.103 0.000 1.172 165 L CA -0.095 54.792 54.840 0.079 0.000 0.980 165 L CB 0.168 42.242 42.059 0.024 0.000 1.299 165 L HN 0.312 nan 8.230 nan 0.000 0.535 166 S N -1.956 113.792 115.700 0.080 0.000 2.474 166 S HA -0.057 4.414 4.470 0.002 0.000 0.235 166 S C 1.471 176.124 174.600 0.090 0.000 0.997 166 S CA 0.817 59.062 58.200 0.076 0.000 0.949 166 S CB -0.028 63.209 63.200 0.062 0.000 0.766 166 S HN 0.280 nan 8.310 nan 0.000 0.517 167 S N 0.105 115.862 115.700 0.095 0.000 2.602 167 S HA 0.321 4.792 4.470 0.002 0.000 0.240 167 S C -0.297 174.357 174.600 0.090 0.000 0.992 167 S CA -0.738 57.511 58.200 0.082 0.000 0.971 167 S CB -0.233 63.001 63.200 0.056 0.000 0.855 167 S HN 0.631 nan 8.310 nan 0.000 0.481 168 Y N 2.780 123.098 120.300 0.031 0.000 2.526 168 Y HA 0.143 4.694 4.550 0.002 0.000 0.330 168 Y C 0.125 176.090 175.900 0.109 0.000 1.156 168 Y CA -0.825 57.308 58.100 0.054 0.000 1.419 168 Y CB 0.102 38.586 38.460 0.041 0.000 1.250 168 Y HN 0.303 nan 8.280 nan 0.000 0.540 169 Y N 6.387 126.299 120.300 -0.647 0.000 2.745 169 Y HA 0.158 4.709 4.550 0.002 0.000 0.335 169 Y C 0.956 176.760 175.900 -0.161 0.000 1.212 169 Y CA -0.257 57.624 58.100 -0.364 0.000 1.535 169 Y CB 0.478 38.703 38.460 -0.391 0.000 1.220 169 Y HN 0.794 nan 8.280 nan 0.000 0.531 170 A N 3.596 126.206 122.820 -0.350 0.000 2.067 170 A HA -0.076 4.246 4.320 0.002 0.000 0.219 170 A C 1.806 179.124 177.584 -0.444 0.000 1.158 170 A CA 1.599 53.480 52.037 -0.260 0.000 0.661 170 A CB -0.269 18.649 19.000 -0.135 0.000 0.801 170 A HN 0.632 nan 8.150 nan 0.000 0.452 171 S N -0.279 114.794 115.700 -1.045 0.000 2.574 171 S HA 0.216 4.687 4.470 0.002 0.000 0.242 171 S C 0.586 174.839 174.600 -0.578 0.000 0.982 171 S CA 0.023 57.788 58.200 -0.725 0.000 0.977 171 S CB -0.160 62.721 63.200 -0.533 0.000 0.814 171 S HN 0.534 nan 8.310 nan 0.000 0.464 172 S N 1.592 117.007 115.700 -0.474 0.000 2.573 172 S HA 0.125 4.596 4.470 0.002 0.000 0.277 172 S C 1.466 176.083 174.600 0.028 0.000 1.346 172 S CA -0.224 57.994 58.200 0.030 0.000 1.034 172 S CB 0.456 63.753 63.200 0.161 0.000 0.879 172 S HN 0.196 nan 8.310 nan 0.000 0.528 173 K N 1.946 122.361 120.400 0.025 0.000 2.209 173 K HA -0.046 4.276 4.320 0.002 0.000 0.204 173 K C -0.296 176.058 176.600 -0.411 0.000 1.048 173 K CA 1.288 57.432 56.287 -0.239 0.000 0.940 173 K CB -0.228 32.043 32.500 -0.382 0.000 0.729 173 K HN 0.672 nan 8.250 nan 0.000 0.451 174 Y N 0.347 120.769 120.300 0.203 0.000 2.393 174 Y HA 0.294 4.845 4.550 0.002 0.000 0.341 174 Y C 0.174 176.228 175.900 0.257 0.000 0.988 174 Y CA -1.028 57.224 58.100 0.252 0.000 1.078 174 Y CB 1.584 40.242 38.460 0.331 0.000 1.203 174 Y HN -0.123 nan 8.280 nan 0.000 0.453 175 E N 3.088 123.465 120.200 0.295 0.000 2.231 175 E HA 0.410 4.761 4.350 0.002 0.000 0.277 175 E C -1.126 175.506 176.600 0.053 0.000 0.999 175 E CA -0.690 55.790 56.400 0.133 0.000 0.827 175 E CB 0.858 30.608 29.700 0.083 0.000 1.101 175 E HN 0.468 nan 8.360 nan 0.000 0.393 176 I N 6.381 126.845 120.570 -0.177 0.000 2.304 176 I HA 0.058 4.229 4.170 0.002 0.000 0.291 176 I C 1.086 177.157 176.117 -0.077 0.000 1.018 176 I CA 0.062 61.254 61.300 -0.181 0.000 1.260 176 I CB 0.900 38.633 38.000 -0.444 0.000 1.390 176 I HN 0.743 nan 8.210 nan 0.000 0.475 177 L N 4.346 125.563 121.223 -0.009 0.000 2.127 177 L HA 0.020 4.361 4.340 0.002 0.000 0.203 177 L C 0.858 177.720 176.870 -0.014 0.000 1.080 177 L CA 0.758 55.593 54.840 -0.008 0.000 0.768 177 L CB -0.186 41.874 42.059 0.003 0.000 0.924 177 L HN 0.800 nan 8.230 nan 0.000 0.444 178 S N -1.472 114.223 115.700 -0.009 0.000 2.587 178 S HA 0.785 5.257 4.470 0.002 0.000 0.269 178 S C -1.123 173.469 174.600 -0.014 0.000 1.154 178 S CA -0.371 57.821 58.200 -0.013 0.000 0.824 178 S CB 2.422 65.620 63.200 -0.003 0.000 1.118 178 S HN 0.100 nan 8.310 nan 0.000 0.462 179 A N 1.311 124.120 122.820 -0.020 0.000 2.485 179 A HA 0.775 5.096 4.320 0.002 0.000 0.285 179 A C -0.303 177.271 177.584 -0.016 0.000 1.045 179 A CA -0.200 51.820 52.037 -0.028 0.000 0.792 179 A CB 0.850 19.821 19.000 -0.049 0.000 1.307 179 A HN 1.767 nan 8.150 nan 0.000 0.406 180 T N -0.125 114.419 114.554 -0.016 0.000 2.924 180 T HA 0.770 5.121 4.350 0.002 0.000 0.291 180 T C -0.672 174.025 174.700 -0.005 0.000 1.045 180 T CA -0.652 61.447 62.100 -0.001 0.000 1.015 180 T CB 1.641 70.512 68.868 0.006 0.000 1.103 180 T HN 0.966 nan 8.240 nan 0.000 0.496 181 Q N 0.691 120.508 119.800 0.028 0.000 2.303 181 Q HA 0.593 4.935 4.340 0.002 0.000 0.267 181 Q C -1.520 174.519 176.000 0.065 0.000 1.011 181 Q CA -0.890 54.948 55.803 0.058 0.000 0.740 181 Q CB 1.665 30.493 28.738 0.151 0.000 1.250 181 Q HN 0.625 nan 8.270 nan 0.000 0.458 182 T N 2.066 116.656 114.554 0.061 0.000 2.840 182 T HA 0.367 4.718 4.350 0.002 0.000 0.287 182 T C -0.560 174.182 174.700 0.071 0.000 0.991 182 T CA -0.729 61.405 62.100 0.056 0.000 0.964 182 T CB 1.477 70.369 68.868 0.040 0.000 0.954 182 T HN 0.579 nan 8.240 nan 0.000 0.438 183 R N 2.710 123.251 120.500 0.068 0.000 2.537 183 R HA 0.220 4.562 4.340 0.002 0.000 0.280 183 R C -0.489 175.847 176.300 0.060 0.000 1.058 183 R CA 0.306 56.448 56.100 0.071 0.000 1.057 183 R CB 0.426 30.762 30.300 0.060 0.000 0.973 183 R HN 0.641 nan 8.270 nan 0.000 0.438 184 Q N 2.270 122.109 119.800 0.066 0.000 2.389 184 Q HA 0.421 4.763 4.340 0.002 0.000 0.277 184 Q C -1.409 174.614 176.000 0.039 0.000 1.082 184 Q CA -1.063 54.770 55.803 0.050 0.000 0.810 184 Q CB 2.997 31.767 28.738 0.053 0.000 1.374 184 Q HN 0.381 nan 8.270 nan 0.000 0.422 185 V N 1.341 121.264 119.914 0.016 0.000 2.667 185 V HA 0.510 4.631 4.120 0.002 0.000 0.308 185 V C -0.445 175.614 176.094 -0.058 0.000 1.048 185 V CA -0.623 61.661 62.300 -0.026 0.000 0.928 185 V CB 1.853 33.668 31.823 -0.014 0.000 1.004 185 V HN 0.726 nan 8.190 nan 0.000 0.444 186 Q N 0.733 120.433 119.800 -0.167 0.000 2.501 186 Q HA 0.624 4.966 4.340 0.002 0.000 0.288 186 Q C -1.847 173.862 176.000 -0.484 0.000 1.051 186 Q CA -0.895 54.760 55.803 -0.247 0.000 0.788 186 Q CB 3.118 31.649 28.738 -0.345 0.000 1.469 186 Q HN 0.886 nan 8.270 nan 0.000 0.416 187 H N -0.887 118.001 119.070 -0.303 0.000 2.928 187 H HA 0.529 5.086 4.556 0.002 0.000 0.371 187 H C -1.625 173.426 175.328 -0.461 0.000 1.186 187 H CA -0.362 55.559 56.048 -0.213 0.000 1.134 187 H CB 1.258 30.974 29.762 -0.076 0.000 1.824 187 H HN 0.391 nan 8.280 nan 0.000 0.554 188 Y N -0.536 119.775 120.300 0.018 0.000 2.485 188 Y HA 0.289 4.841 4.550 0.002 0.000 0.345 188 Y C 0.338 176.229 175.900 -0.015 0.000 0.998 188 Y CA -0.953 57.106 58.100 -0.068 0.000 1.059 188 Y CB 2.067 40.398 38.460 -0.216 0.000 1.234 188 Y HN 0.561 nan 8.280 nan 0.000 0.461 189 S N 1.130 116.905 115.700 0.126 0.000 3.864 189 S HA 0.086 4.558 4.470 0.002 0.000 0.202 189 S C 0.466 175.102 174.600 0.060 0.000 1.402 189 S CA 0.168 58.410 58.200 0.070 0.000 1.072 189 S CB -1.033 62.191 63.200 0.040 0.000 1.383 189 S HN 0.840 nan 8.310 nan 0.000 0.458 190 C N -2.821 116.525 119.300 0.076 0.000 4.811 190 C HA 0.389 4.850 4.460 0.002 0.000 0.521 190 C C 0.239 175.272 174.990 0.071 0.000 1.226 190 C CA -0.716 58.331 59.018 0.048 0.000 2.495 190 C CB -0.426 27.319 27.740 0.008 0.000 3.413 190 C HN 0.497 nan 8.230 nan 0.000 0.465 191 C N 2.828 122.200 119.300 0.119 0.000 2.482 191 C HA 0.631 5.092 4.460 0.002 0.000 0.317 191 C C -1.314 173.805 174.990 0.214 0.000 1.197 191 C CA -0.519 58.598 59.018 0.166 0.000 1.432 191 C CB 1.696 29.555 27.740 0.197 0.000 2.062 191 C HN 0.487 nan 8.230 nan 0.000 0.471 192 P HA 0.011 nan 4.420 nan 0.000 0.241 192 P C 0.006 177.458 177.300 0.253 0.000 1.191 192 P CA 0.917 64.147 63.100 0.217 0.000 0.771 192 P CB 0.440 32.260 31.700 0.200 0.000 0.929 193 E N 1.912 122.243 120.200 0.218 0.000 2.283 193 E HA 0.346 4.697 4.350 0.002 0.000 0.267 193 E C -2.340 174.131 176.600 -0.215 0.000 1.045 193 E CA -2.533 53.788 56.400 -0.131 0.000 0.884 193 E CB -0.321 29.227 29.700 -0.254 0.000 1.106 193 E HN 0.181 nan 8.360 nan 0.000 0.408 194 P HA 0.151 nan 4.420 nan 0.000 0.284 194 P C -1.329 175.636 177.300 -0.559 0.000 1.253 194 P CA -0.275 62.471 63.100 -0.590 0.000 0.800 194 P CB 0.383 31.789 31.700 -0.490 0.000 0.961 195 Y N 2.111 122.203 120.300 -0.346 0.000 2.376 195 Y HA 0.403 4.954 4.550 0.002 0.000 0.340 195 Y C 0.474 176.324 175.900 -0.082 0.000 0.965 195 Y CA -0.972 57.048 58.100 -0.133 0.000 1.078 195 Y CB 1.730 40.190 38.460 -0.002 0.000 1.193 195 Y HN 0.134 nan 8.280 nan 0.000 0.452 196 I N 4.114 124.748 120.570 0.107 0.000 2.493 196 I HA 0.390 4.561 4.170 0.002 0.000 0.298 196 I C -0.522 175.715 176.117 0.200 0.000 0.998 196 I CA -0.802 60.562 61.300 0.106 0.000 1.137 196 I CB 1.585 39.625 38.000 0.066 0.000 1.310 196 I HN 0.680 nan 8.210 nan 0.000 0.445 197 D N 4.283 124.794 120.400 0.185 0.000 2.596 197 D HA 0.461 5.102 4.640 0.002 0.000 0.234 197 D C -1.487 174.916 176.300 0.170 0.000 1.181 197 D CA -0.427 53.708 54.000 0.225 0.000 0.856 197 D CB 2.785 43.770 40.800 0.308 0.000 1.498 197 D HN 0.151 nan 8.370 nan 0.000 0.446 198 V N 1.544 121.574 119.914 0.193 0.000 2.384 198 V HA 0.268 4.389 4.120 0.002 0.000 0.287 198 V C -0.137 176.066 176.094 0.181 0.000 1.020 198 V CA -0.818 61.596 62.300 0.189 0.000 0.850 198 V CB 0.992 32.959 31.823 0.240 0.000 0.987 198 V HN 0.556 nan 8.190 nan 0.000 0.436 199 N N 4.205 122.971 118.700 0.110 0.000 2.420 199 N HA 0.291 5.032 4.740 0.002 0.000 0.249 199 N C -0.868 174.641 175.510 -0.002 0.000 1.033 199 N CA -0.372 52.713 53.050 0.058 0.000 0.944 199 N CB 1.176 39.691 38.487 0.047 0.000 1.113 199 N HN 0.573 nan 8.380 nan 0.000 0.502 200 L N 5.302 126.478 121.223 -0.077 0.000 2.261 200 L HA 0.430 4.771 4.340 0.002 0.000 0.289 200 L C -1.113 175.675 176.870 -0.136 0.000 1.059 200 L CA -0.411 54.308 54.840 -0.201 0.000 0.816 200 L CB 0.777 42.555 42.059 -0.469 0.000 1.191 200 L HN 0.265 nan 8.230 nan 0.000 0.431 201 V N 6.403 126.270 119.914 -0.078 0.000 2.334 201 V HA 0.438 4.560 4.120 0.002 0.000 0.281 201 V C -0.297 175.788 176.094 -0.015 0.000 1.016 201 V CA -0.628 61.656 62.300 -0.027 0.000 0.832 201 V CB 1.568 33.390 31.823 -0.001 0.000 0.999 201 V HN 0.476 nan 8.190 nan 0.000 0.439 202 V N 5.007 124.934 119.914 0.022 0.000 2.409 202 V HA 0.465 4.586 4.120 0.002 0.000 0.291 202 V C -0.072 176.137 176.094 0.192 0.000 1.020 202 V CA -0.891 61.444 62.300 0.059 0.000 0.848 202 V CB 1.796 33.622 31.823 0.006 0.000 0.990 202 V HN 0.835 nan 8.190 nan 0.000 0.430 203 K N 6.001 126.489 120.400 0.147 0.000 2.240 203 K HA 0.706 5.027 4.320 0.002 0.000 0.271 203 K C -0.964 175.759 176.600 0.206 0.000 1.018 203 K CA -0.301 56.071 56.287 0.141 0.000 0.874 203 K CB 0.775 33.301 32.500 0.044 0.000 1.098 203 K HN 0.571 nan 8.250 nan 0.000 0.458 204 F N 1.624 121.563 119.950 -0.018 0.000 2.645 204 F HA 0.682 5.210 4.527 0.002 0.000 0.310 204 F C -1.170 174.661 175.800 0.052 0.000 1.102 204 F CA -1.159 56.841 58.000 0.001 0.000 0.952 204 F CB 1.346 40.343 39.000 -0.005 0.000 1.326 204 F HN 0.513 nan 8.300 nan 0.000 0.456 205 R N 0.579 121.155 120.500 0.127 0.000 2.764 205 R HA 0.443 4.784 4.340 0.002 0.000 0.270 205 R C -1.685 174.755 176.300 0.233 0.000 1.014 205 R CA -0.957 55.182 56.100 0.066 0.000 0.904 205 R CB 1.730 32.022 30.300 -0.013 0.000 1.236 205 R HN 0.817 nan 8.270 nan 0.000 0.466 206 E N 2.033 122.328 120.200 0.158 0.000 2.480 206 E HA -0.032 4.319 4.350 0.002 0.000 0.258 206 E C -0.287 176.306 176.600 -0.011 0.000 0.984 206 E CA 0.148 56.555 56.400 0.011 0.000 0.930 206 E CB 0.778 30.462 29.700 -0.027 0.000 0.936 206 E HN 0.249 nan 8.360 nan 0.000 0.466 207 R N 3.183 123.652 120.500 -0.051 0.000 2.643 207 R HA 0.099 4.440 4.340 0.002 0.000 0.270 207 R C -0.076 176.202 176.300 -0.036 0.000 1.061 207 R CA 0.391 56.476 56.100 -0.026 0.000 1.107 207 R CB 0.534 30.814 30.300 -0.033 0.000 0.999 207 R HN 0.502 nan 8.270 nan 0.000 0.460 208 R N 0.000 120.487 120.500 -0.022 0.000 2.786 208 R HA 0.000 4.341 4.340 0.002 0.000 0.208 208 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 208 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535