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 1xzh_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRAPLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.302 176.300 0.003 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 17 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 18 T N -1.825 112.732 114.554 0.006 0.000 3.148 18 T HA 0.057 nan 4.350 nan 0.000 0.253 18 T C -0.858 173.859 174.700 0.027 0.000 1.134 18 T CA 0.931 63.041 62.100 0.017 0.000 1.051 18 T CB 0.178 69.056 68.868 0.017 0.000 0.959 18 T HN 0.033 8.275 8.240 0.003 0.000 0.525 19 T N 3.353 117.918 114.554 0.018 0.000 2.812 19 T HA 0.164 nan 4.350 nan 0.000 0.282 19 T C -1.222 173.486 174.700 0.014 0.000 0.990 19 T CA -0.145 61.965 62.100 0.018 0.000 0.960 19 T CB 1.330 70.201 68.868 0.005 0.000 0.948 19 T HN -0.394 7.809 8.240 0.011 0.044 0.438 20 R N 4.144 124.655 120.500 0.020 0.000 2.533 20 R HA 0.211 nan 4.340 nan 0.000 0.288 20 R C -1.829 174.466 176.300 -0.008 0.000 1.039 20 R CA -1.243 54.864 56.100 0.011 0.000 0.909 20 R CB 3.120 33.446 30.300 0.043 0.000 1.195 20 R HN 0.189 8.637 8.270 0.024 -0.163 0.438 21 D N 5.353 125.725 120.400 -0.047 0.000 2.957 21 D HA 0.247 nan 4.640 nan 0.000 0.352 21 D C -0.267 175.936 176.300 -0.162 0.000 1.352 21 D CA -0.119 53.833 54.000 -0.081 0.000 0.831 21 D CB 1.185 41.939 40.800 -0.076 0.000 1.147 21 D HN 0.495 8.833 8.370 -0.054 0.000 0.467 22 D N 1.614 121.910 120.400 -0.173 0.000 2.178 22 D HA -0.213 nan 4.640 nan 0.000 0.202 22 D C 1.631 177.494 176.300 -0.730 0.000 0.974 22 D CA 3.565 57.322 54.000 -0.406 0.000 0.841 22 D CB -0.164 40.481 40.800 -0.258 0.000 0.953 22 D HN 0.209 8.529 8.370 -0.083 0.000 0.478 23 L N -1.484 119.537 121.223 -0.337 0.000 2.044 23 L HA -0.247 nan 4.340 nan 0.000 0.205 23 L C 1.252 177.955 176.870 -0.280 0.000 1.075 23 L CA 3.252 57.949 54.840 -0.239 0.000 0.747 23 L CB -0.199 41.884 42.059 0.039 0.000 0.903 23 L HN -0.387 7.750 8.230 -0.156 0.000 0.435 24 I N -2.408 118.046 120.570 -0.194 0.000 2.226 24 I HA -0.525 nan 4.170 nan 0.000 0.245 24 I C 1.843 177.847 176.117 -0.188 0.000 1.100 24 I CA 3.426 64.639 61.300 -0.145 0.000 1.374 24 I CB -0.319 37.621 38.000 -0.100 0.000 1.057 24 I HN -0.492 7.619 8.210 -0.166 0.000 0.413 25 N N -1.449 117.095 118.700 -0.260 0.000 2.416 25 N HA -0.071 nan 4.740 nan 0.000 0.177 25 N C 0.714 176.032 175.510 -0.321 0.000 1.036 25 N CA 0.857 53.760 53.050 -0.244 0.000 0.901 25 N CB -0.008 38.347 38.487 -0.220 0.000 0.976 25 N HN -0.126 8.083 8.380 -0.284 0.000 0.444 26 G N -0.414 108.026 108.800 -0.600 0.000 2.441 26 G HA2 -0.084 nan 3.960 nan 0.000 0.243 26 G HA3 -0.084 nan 3.960 nan 0.000 0.243 26 G C -1.580 173.205 174.900 -0.192 0.000 1.281 26 G CA -0.459 44.169 45.100 -0.786 0.000 0.854 26 G HN -0.642 7.070 8.290 -0.667 0.178 0.560 27 N N 2.757 121.496 118.700 0.065 0.000 2.430 27 N HA -0.012 nan 4.740 nan 0.000 0.265 27 N C 0.936 176.614 175.510 0.280 0.000 1.100 27 N CA 0.663 53.800 53.050 0.146 0.000 0.961 27 N CB 0.870 39.430 38.487 0.122 0.000 1.075 27 N HN 0.210 8.649 8.380 0.098 0.000 0.478 28 S N 6.390 122.204 115.700 0.189 0.000 2.400 28 S HA -0.257 nan 4.470 nan 0.000 0.232 28 S C 1.133 175.808 174.600 0.124 0.000 1.025 28 S CA 3.099 61.406 58.200 0.177 0.000 0.993 28 S CB 0.111 63.377 63.200 0.109 0.000 0.808 28 S HN 0.782 9.167 8.310 0.124 0.000 0.478 29 A N -0.890 121.991 122.820 0.101 0.000 2.168 29 A HA 0.008 nan 4.320 nan 0.000 0.215 29 A C -0.261 177.361 177.584 0.064 0.000 1.152 29 A CA 1.442 53.519 52.037 0.067 0.000 0.716 29 A CB -0.049 18.983 19.000 0.054 0.000 0.794 29 A HN 0.067 8.263 8.150 0.101 0.015 0.465 30 S N -2.979 112.785 115.700 0.106 0.000 2.300 30 S HA 0.168 nan 4.470 nan 0.000 0.172 30 S C -0.664 173.975 174.600 0.065 0.000 1.484 30 S CA -1.037 57.213 58.200 0.082 0.000 1.265 30 S CB 0.215 63.481 63.200 0.109 0.000 1.313 30 S HN -0.565 7.684 8.310 0.165 0.161 0.387 31 c N 2.266 120.822 118.600 -0.073 0.000 2.634 31 c HA -0.090 nan 4.570 nan 0.000 0.417 31 c C 0.990 174.685 174.090 -0.658 0.000 1.334 31 c CA 1.492 57.555 56.329 -0.443 0.000 1.829 31 c CB -0.165 42.170 42.510 -0.292 0.000 2.665 31 c HN 0.103 8.313 8.230 -0.033 0.000 0.614 32 A N 4.134 126.156 122.820 -1.331 0.000 2.346 32 A HA 0.028 nan 4.320 nan 0.000 0.252 32 A C -0.508 176.748 177.584 -0.546 0.000 1.089 32 A CA -0.115 51.380 52.037 -0.904 0.000 0.797 32 A CB 0.730 19.004 19.000 -1.209 0.000 1.047 32 A HN 0.344 6.952 8.150 -2.570 0.000 0.494 33 D N -0.881 119.304 120.400 -0.359 0.000 2.234 33 D HA -0.005 nan 4.640 nan 0.000 0.205 33 D C -0.484 175.636 176.300 -0.299 0.000 0.962 33 D CA 2.378 56.211 54.000 -0.279 0.000 0.855 33 D CB 0.909 41.575 40.800 -0.223 0.000 0.951 33 D HN -0.241 7.941 8.370 -0.313 0.000 0.500 34 V N -1.698 118.007 119.914 -0.349 0.000 2.588 34 V HA 0.640 nan 4.120 nan 0.000 0.304 34 V C -1.840 174.170 176.094 -0.141 0.000 1.042 34 V CA -0.863 61.251 62.300 -0.310 0.000 0.877 34 V CB 2.912 34.367 31.823 -0.614 0.000 0.996 34 V HN -0.549 7.392 8.190 -0.365 0.030 0.425 35 I N 4.348 124.916 120.570 -0.004 0.000 2.447 35 I HA 0.672 nan 4.170 nan 0.000 0.287 35 I C -2.138 174.126 176.117 0.246 0.000 1.023 35 I CA -1.302 60.086 61.300 0.147 0.000 1.083 35 I CB 2.921 41.011 38.000 0.150 0.000 1.245 35 I HN 0.612 8.818 8.210 -0.008 0.000 0.434 36 F N 8.961 128.979 119.950 0.113 0.000 2.427 36 F HA 0.675 nan 4.527 nan 0.000 0.346 36 F C -2.591 173.277 175.800 0.114 0.000 1.120 36 F CA -2.491 55.586 58.000 0.128 0.000 1.033 36 F CB 2.729 41.815 39.000 0.143 0.000 1.126 36 F HN 0.817 9.349 8.300 0.387 0.000 0.462 37 I N 7.930 128.264 120.570 -0.394 0.000 2.389 37 I HA 0.485 nan 4.170 nan 0.000 0.288 37 I C -2.677 173.077 176.117 -0.605 0.000 0.999 37 I CA -1.110 59.917 61.300 -0.456 0.000 1.129 37 I CB 2.352 40.030 38.000 -0.537 0.000 1.288 37 I HN 0.427 8.483 8.210 -0.258 0.000 0.444 38 Y N 9.112 129.043 120.300 -0.615 0.000 2.442 38 Y HA 0.498 nan 4.550 nan 0.000 0.344 38 Y C -3.015 172.785 175.900 -0.165 0.000 0.976 38 Y CA -2.087 55.739 58.100 -0.458 0.000 1.040 38 Y CB 4.432 42.594 38.460 -0.496 0.000 1.228 38 Y HN 0.465 8.591 8.280 -0.257 0.000 0.451 39 A N 5.857 128.192 122.820 -0.808 0.000 2.303 39 A HA 0.574 nan 4.320 nan 0.000 0.320 39 A C -2.235 175.053 177.584 -0.493 0.000 1.192 39 A CA -2.227 49.543 52.037 -0.444 0.000 0.821 39 A CB 2.453 21.221 19.000 -0.386 0.000 1.188 39 A HN 0.744 8.304 8.150 -0.984 0.000 0.492 40 R N 2.160 122.678 120.500 0.030 0.000 2.652 40 R HA 0.414 nan 4.340 nan 0.000 0.271 40 R C 0.201 176.619 176.300 0.196 0.000 1.129 40 R CA -0.905 55.316 56.100 0.201 0.000 1.200 40 R CB 0.889 31.339 30.300 0.249 0.000 1.146 40 R HN 0.421 8.824 8.270 0.222 0.000 0.581 41 G N -2.812 106.105 108.800 0.195 0.000 2.543 41 G HA2 0.117 nan 3.960 nan 0.000 0.290 41 G HA3 0.117 nan 3.960 nan 0.000 0.290 41 G C -1.021 173.878 174.900 -0.002 0.000 1.310 41 G CA -1.647 43.433 45.100 -0.033 0.000 1.025 41 G HN 0.054 8.880 8.290 0.343 -0.330 0.502 42 S N -0.688 114.989 115.700 -0.037 0.000 2.549 42 S HA -0.114 nan 4.470 nan 0.000 0.286 42 S C 0.725 175.315 174.600 -0.016 0.000 1.314 42 S CA 2.179 60.363 58.200 -0.027 0.000 1.062 42 S CB 0.228 63.423 63.200 -0.007 0.000 0.865 42 S HN 0.185 8.441 8.310 -0.090 0.000 0.498 43 T N 2.198 116.725 114.554 -0.046 0.000 6.885 43 T HA -0.347 nan 4.350 nan 0.000 0.286 43 T C 0.018 174.711 174.700 -0.012 0.000 2.119 43 T CA 1.658 63.741 62.100 -0.029 0.000 3.358 43 T CB -1.241 67.626 68.868 -0.001 0.000 1.764 43 T HN 0.468 8.659 8.240 -0.082 0.000 1.202 44 E N 0.598 120.796 120.200 -0.002 0.000 2.371 44 E HA 0.107 nan 4.350 nan 0.000 0.257 44 E C 0.160 176.762 176.600 0.003 0.000 1.134 44 E CA -0.379 56.040 56.400 0.032 0.000 0.919 44 E CB 1.520 31.277 29.700 0.095 0.000 1.025 44 E HN -0.555 7.735 8.360 -0.020 0.059 0.438 45 T N -3.210 111.355 114.554 0.019 0.000 2.881 45 T HA 0.200 nan 4.350 nan 0.000 0.278 45 T C 0.211 174.921 174.700 0.016 0.000 0.982 45 T CA -1.524 60.579 62.100 0.005 0.000 0.989 45 T CB 1.325 70.197 68.868 0.006 0.000 1.058 45 T HN 0.093 8.354 8.240 0.034 0.000 0.529 46 G N 1.191 109.994 108.800 0.006 0.000 2.594 46 G HA2 -0.434 nan 3.960 nan 0.000 0.297 46 G HA3 -0.434 nan 3.960 nan 0.000 0.297 46 G C -0.521 174.393 174.900 0.023 0.000 1.273 46 G CA 1.876 46.984 45.100 0.013 0.000 0.974 46 G HN -0.017 8.271 8.290 -0.004 0.000 0.552 47 N N -0.382 118.348 118.700 0.050 0.000 2.170 47 N HA 0.173 nan 4.740 nan 0.000 0.222 47 N C 0.273 175.882 175.510 0.164 0.000 1.218 47 N CA -0.326 52.774 53.050 0.083 0.000 0.889 47 N CB 1.810 40.336 38.487 0.064 0.000 1.083 47 N HN 0.119 8.527 8.380 0.047 0.000 0.520 48 L N -2.283 119.035 121.223 0.158 0.000 2.717 48 L HA 0.241 nan 4.340 nan 0.000 0.239 48 L C 0.176 177.185 176.870 0.232 0.000 1.086 48 L CA -0.037 54.938 54.840 0.226 0.000 0.897 48 L CB 1.066 43.173 42.059 0.080 0.000 1.214 48 L HN 0.047 8.339 8.230 0.103 0.000 0.508 49 G N -1.201 107.688 108.800 0.148 0.000 2.574 49 G HA2 -0.457 nan 3.960 nan 0.000 0.282 49 G HA3 -0.457 nan 3.960 nan 0.000 0.282 49 G C -0.336 174.604 174.900 0.067 0.000 1.257 49 G CA 1.099 46.276 45.100 0.127 0.000 0.956 49 G HN -0.228 8.128 8.290 0.110 0.000 0.560 50 T N -3.793 110.794 114.554 0.055 0.000 2.978 50 T HA 0.003 nan 4.350 nan 0.000 0.262 50 T C 1.311 175.936 174.700 -0.125 0.000 1.063 50 T CA 2.140 64.219 62.100 -0.035 0.000 1.140 50 T CB 0.206 69.047 68.868 -0.045 0.000 0.886 50 T HN -0.255 8.465 8.240 0.116 -0.410 0.470 51 L N -0.381 120.740 121.223 -0.170 0.000 2.357 51 L HA 0.292 nan 4.340 nan 0.000 0.211 51 L C 1.748 178.412 176.870 -0.345 0.000 1.075 51 L CA 0.902 55.546 54.840 -0.326 0.000 0.830 51 L CB -0.016 41.704 42.059 -0.565 0.000 0.996 51 L HN -0.405 7.785 8.230 -0.066 0.000 0.467 52 G N -0.095 108.462 108.800 -0.406 0.000 2.476 52 G HA2 -0.236 nan 3.960 nan 0.000 0.218 52 G HA3 -0.236 nan 3.960 nan 0.000 0.218 52 G C -1.866 172.886 174.900 -0.248 0.000 1.164 52 G CA 3.366 48.094 45.100 -0.619 0.000 0.768 52 G HN -0.228 7.943 8.290 -0.198 0.000 0.560 53 P HA -0.156 nan 4.420 nan 0.000 0.217 53 P C 1.956 179.205 177.300 -0.084 0.000 1.150 53 P CA 3.183 66.237 63.100 -0.076 0.000 0.832 53 P CB -0.303 31.364 31.700 -0.055 0.000 0.787 54 S N -1.084 114.547 115.700 -0.116 0.000 2.368 54 S HA -0.296 nan 4.470 nan 0.000 0.225 54 S C 2.283 176.820 174.600 -0.105 0.000 1.030 54 S CA 3.741 61.876 58.200 -0.108 0.000 0.999 54 S CB -0.415 62.705 63.200 -0.133 0.000 0.844 54 S HN -0.639 7.588 8.310 -0.140 0.000 0.459 55 I N 1.214 121.706 120.570 -0.130 0.000 2.202 55 I HA -0.473 nan 4.170 nan 0.000 0.242 55 I C 1.345 177.380 176.117 -0.137 0.000 1.091 55 I CA 3.619 64.842 61.300 -0.128 0.000 1.368 55 I CB -0.270 37.657 38.000 -0.122 0.000 1.058 55 I HN -0.703 7.406 8.210 -0.168 0.000 0.410 56 A N -0.223 122.548 122.820 -0.082 0.000 1.883 56 A HA -0.422 nan 4.320 nan 0.000 0.217 56 A C 2.203 179.776 177.584 -0.018 0.000 1.186 56 A CA 3.584 55.611 52.037 -0.018 0.000 0.624 56 A CB -0.950 18.076 19.000 0.044 0.000 0.822 56 A HN 0.339 8.443 8.150 -0.077 0.000 0.444 57 S N -2.055 113.627 115.700 -0.030 0.000 2.399 57 S HA -0.356 nan 4.470 nan 0.000 0.231 57 S C 2.212 176.788 174.600 -0.041 0.000 1.022 57 S CA 4.176 62.361 58.200 -0.025 0.000 0.983 57 S CB -0.607 62.574 63.200 -0.032 0.000 0.803 57 S HN 0.033 8.320 8.310 -0.040 0.000 0.480 58 N N 2.220 120.882 118.700 -0.063 0.000 2.300 58 N HA -0.119 nan 4.740 nan 0.000 0.179 58 N C 2.230 177.674 175.510 -0.109 0.000 1.016 58 N CA 2.642 55.642 53.050 -0.082 0.000 0.876 58 N CB 0.047 38.486 38.487 -0.080 0.000 0.979 58 N HN -0.638 7.680 8.380 -0.069 0.020 0.432 59 L N 0.318 121.491 121.223 -0.084 0.000 2.093 59 L HA -0.386 nan 4.340 nan 0.000 0.208 59 L C 1.646 178.526 176.870 0.018 0.000 1.085 59 L CA 3.727 58.547 54.840 -0.032 0.000 0.755 59 L CB -0.321 41.766 42.059 0.046 0.000 0.904 59 L HN 0.070 8.167 8.230 -0.084 0.082 0.435 60 E N -0.262 119.958 120.200 0.033 0.000 2.077 60 E HA -0.424 nan 4.350 nan 0.000 0.193 60 E C 2.869 179.464 176.600 -0.008 0.000 0.989 60 E CA 3.431 59.864 56.400 0.054 0.000 0.800 60 E CB -0.355 29.374 29.700 0.049 0.000 0.746 60 E HN 0.178 8.549 8.360 0.018 0.000 0.452 61 S N 0.408 116.075 115.700 -0.056 0.000 2.383 61 S HA -0.327 nan 4.470 nan 0.000 0.229 61 S C 1.588 176.097 174.600 -0.151 0.000 1.030 61 S CA 2.863 61.013 58.200 -0.083 0.000 1.002 61 S CB -0.082 63.066 63.200 -0.087 0.000 0.829 61 S HN -0.036 8.243 8.310 -0.051 0.000 0.467 62 A N -0.407 122.237 122.820 -0.292 0.000 1.930 62 A HA -0.077 nan 4.320 nan 0.000 0.215 62 A C 1.270 178.537 177.584 -0.529 0.000 1.176 62 A CA 2.616 54.336 52.037 -0.528 0.000 0.632 62 A CB 0.300 18.730 19.000 -0.951 0.000 0.819 62 A HN -0.479 7.397 8.150 -0.281 0.105 0.445 63 F N -5.277 114.660 119.950 -0.021 0.000 2.704 63 F HA 0.062 nan 4.527 nan 0.000 0.304 63 F C -0.389 175.404 175.800 -0.012 0.000 1.094 63 F CA -1.049 56.938 58.000 -0.020 0.000 1.275 63 F CB 1.584 40.569 39.000 -0.024 0.000 1.073 63 F HN -0.186 7.989 8.300 -0.208 0.000 0.586 64 G N -0.528 108.339 108.800 0.111 0.000 2.716 64 G HA2 -0.299 nan 3.960 nan 0.000 0.686 64 G HA3 -0.299 nan 3.960 nan 0.000 0.686 64 G C 0.215 175.182 174.900 0.112 0.000 1.337 64 G CA -0.707 44.444 45.100 0.086 0.000 0.829 64 G HN -0.387 7.848 8.290 0.044 0.081 0.599 65 K N 1.089 121.543 120.400 0.090 0.000 2.063 65 K HA -0.313 nan 4.320 nan 0.000 0.208 65 K C 1.674 178.360 176.600 0.143 0.000 1.048 65 K CA 2.759 59.112 56.287 0.111 0.000 0.928 65 K CB -0.274 32.278 32.500 0.087 0.000 0.713 65 K HN 0.379 8.670 8.250 0.068 0.000 0.442 66 D N -3.143 117.325 120.400 0.113 0.000 2.347 66 D HA -0.049 nan 4.640 nan 0.000 0.215 66 D C 0.706 177.033 176.300 0.045 0.000 0.976 66 D CA 1.711 55.778 54.000 0.113 0.000 0.884 66 D CB -0.366 40.481 40.800 0.079 0.000 0.915 66 D HN 0.111 8.535 8.370 0.090 0.000 0.526 67 G N -1.746 107.087 108.800 0.056 0.000 2.603 67 G HA2 -0.022 nan 3.960 nan 0.000 0.214 67 G HA3 -0.022 nan 3.960 nan 0.000 0.214 67 G C -1.998 172.863 174.900 -0.065 0.000 1.140 67 G CA 0.480 45.584 45.100 0.006 0.000 0.800 67 G HN -0.288 7.854 8.290 0.100 0.208 0.533 68 V N -1.815 118.124 119.914 0.041 0.000 2.760 68 V HA 0.627 nan 4.120 nan 0.000 0.309 68 V C -1.950 174.290 176.094 0.244 0.000 1.077 68 V CA -2.026 60.300 62.300 0.044 0.000 0.910 68 V CB 2.498 34.416 31.823 0.158 0.000 1.008 68 V HN -0.809 7.455 8.190 0.123 0.000 0.424 69 W N 7.010 128.347 121.300 0.061 0.000 2.478 69 W HA 0.398 nan 4.660 nan 0.000 0.318 69 W C -1.190 175.401 176.519 0.120 0.000 1.062 69 W CA -3.926 53.461 57.345 0.071 0.000 1.210 69 W CB 1.987 31.474 29.460 0.044 0.000 1.325 69 W HN 0.641 8.927 8.180 0.177 0.000 0.496 70 I N 3.916 124.680 120.570 0.324 0.000 2.321 70 I HA 0.488 nan 4.170 nan 0.000 0.291 70 I C -1.782 174.428 176.117 0.154 0.000 0.998 70 I CA -2.223 59.248 61.300 0.285 0.000 1.227 70 I CB 0.163 38.309 38.000 0.243 0.000 1.368 70 I HN 0.483 9.227 8.210 0.276 -0.369 0.466 71 Q N 8.134 127.996 119.800 0.104 0.000 2.303 71 Q HA 0.523 nan 4.340 nan 0.000 0.267 71 Q C -1.545 174.440 176.000 -0.025 0.000 1.011 71 Q CA -1.982 53.828 55.803 0.012 0.000 0.740 71 Q CB 3.262 31.988 28.738 -0.019 0.000 1.250 71 Q HN 0.742 9.080 8.270 0.112 0.000 0.458 72 G N 3.450 112.260 108.800 0.017 0.000 2.504 72 G HA2 0.520 nan 3.960 nan 0.000 0.288 72 G HA3 0.520 nan 3.960 nan 0.000 0.288 72 G C -1.791 173.110 174.900 0.003 0.000 1.182 72 G CA -1.438 43.693 45.100 0.052 0.000 0.894 72 G HN 0.155 8.456 8.290 0.018 0.000 0.521 73 V N 1.378 121.303 119.914 0.019 0.000 2.353 73 V HA 0.128 nan 4.120 nan 0.000 0.264 73 V C -0.598 175.575 176.094 0.132 0.000 1.049 73 V CA 0.265 62.576 62.300 0.019 0.000 0.896 73 V CB -1.337 30.454 31.823 -0.053 0.000 1.025 73 V HN -0.218 8.000 8.190 0.048 0.000 0.475 74 G N 4.153 112.995 108.800 0.071 0.000 3.410 74 G HA2 0.311 nan 3.960 nan 0.000 0.189 74 G HA3 0.311 nan 3.960 nan 0.000 0.189 74 G C -0.452 174.486 174.900 0.062 0.000 1.404 74 G CA -0.435 44.702 45.100 0.062 0.000 0.898 74 G HN -0.320 7.986 8.290 0.028 0.000 0.650 75 G N 1.345 110.160 108.800 0.026 0.000 2.629 75 G HA2 -0.439 nan 3.960 nan 0.000 0.313 75 G HA3 -0.439 nan 3.960 nan 0.000 0.313 75 G C 0.474 175.394 174.900 0.034 0.000 1.217 75 G CA 1.005 46.117 45.100 0.021 0.000 0.994 75 G HN -0.140 8.157 8.290 0.012 0.000 0.549 76 A N 3.234 126.083 122.820 0.049 0.000 2.168 76 A HA -0.054 nan 4.320 nan 0.000 0.215 76 A C -0.018 177.633 177.584 0.111 0.000 1.152 76 A CA 0.779 52.850 52.037 0.057 0.000 0.716 76 A CB 0.364 19.393 19.000 0.050 0.000 0.794 76 A HN -0.350 8.129 8.150 0.047 -0.301 0.465 77 Y N 0.658 120.944 120.300 -0.023 0.000 2.585 77 Y HA -0.075 nan 4.550 nan 0.000 0.354 77 Y C -0.620 175.269 175.900 -0.018 0.000 1.024 77 Y CA -1.947 56.138 58.100 -0.024 0.000 1.321 77 Y CB -0.347 38.091 38.460 -0.037 0.000 1.151 77 Y HN -0.240 8.007 8.280 0.188 0.145 0.525 78 R N 7.427 127.801 120.500 -0.210 0.000 2.300 78 R HA -0.044 nan 4.340 nan 0.000 0.199 78 R C -0.883 175.170 176.300 -0.412 0.000 0.920 78 R CA -0.498 55.447 56.100 -0.259 0.000 1.046 78 R CB -0.285 29.946 30.300 -0.116 0.000 0.984 78 R HN -0.317 7.934 8.270 -0.031 0.000 0.493 79 A N -0.740 121.638 122.820 -0.738 0.000 2.687 79 A HA -0.181 nan 4.320 nan 0.000 0.299 79 A C -2.253 175.221 177.584 -0.184 0.000 1.497 79 A CA -0.016 51.679 52.037 -0.571 0.000 0.751 79 A CB -1.594 17.014 19.000 -0.653 0.000 1.048 79 A HN 0.142 7.687 8.150 -0.904 0.062 0.464 80 P HA 0.183 nan 4.420 nan 0.000 0.281 80 P C 0.027 177.320 177.300 -0.011 0.000 1.252 80 P CA -0.812 62.263 63.100 -0.041 0.000 0.778 80 P CB 0.646 32.332 31.700 -0.024 0.000 0.895 81 L N 5.671 126.887 121.223 -0.012 0.000 2.081 81 L HA -0.327 nan 4.340 nan 0.000 0.212 81 L C 1.876 178.747 176.870 0.002 0.000 1.080 81 L CA 3.181 58.020 54.840 -0.001 0.000 0.754 81 L CB -0.472 41.587 42.059 -0.000 0.000 0.893 81 L HN 0.546 8.765 8.230 -0.019 0.000 0.433 82 G N -4.191 104.610 108.800 0.001 0.000 2.432 82 G HA2 -0.319 nan 3.960 nan 0.000 0.219 82 G HA3 -0.319 nan 3.960 nan 0.000 0.219 82 G C 1.180 176.085 174.900 0.007 0.000 1.135 82 G CA 1.932 47.033 45.100 0.002 0.000 0.767 82 G HN 0.287 8.549 8.290 -0.002 0.027 0.550 83 D N 1.397 121.807 120.400 0.016 0.000 2.378 83 D HA -0.069 nan 4.640 nan 0.000 0.222 83 D C 2.224 178.537 176.300 0.023 0.000 0.980 83 D CA 1.983 55.998 54.000 0.026 0.000 0.907 83 D CB -0.575 40.255 40.800 0.050 0.000 0.899 83 D HN -0.329 7.909 8.370 0.017 0.143 0.527 84 N N 0.165 118.874 118.700 0.016 0.000 2.289 84 N HA -0.294 nan 4.740 nan 0.000 0.184 84 N C 0.337 175.843 175.510 -0.007 0.000 1.016 84 N CA 2.767 55.820 53.050 0.004 0.000 0.872 84 N CB -0.101 38.380 38.487 -0.009 0.000 0.973 84 N HN -0.369 7.973 8.380 0.014 0.046 0.433 85 A N -3.035 119.782 122.820 -0.005 0.000 2.208 85 A HA 0.018 nan 4.320 nan 0.000 0.209 85 A C 0.263 177.843 177.584 -0.007 0.000 1.161 85 A CA -0.047 51.984 52.037 -0.009 0.000 0.782 85 A CB 0.462 19.457 19.000 -0.008 0.000 0.816 85 A HN -0.594 7.511 8.150 -0.001 0.045 0.477 86 L N -0.845 120.377 121.223 -0.001 0.000 2.464 86 L HA 0.087 nan 4.340 nan 0.000 0.264 86 L C -0.547 176.320 176.870 -0.005 0.000 1.199 86 L CA -1.704 53.136 54.840 -0.000 0.000 0.818 86 L CB -0.754 41.309 42.059 0.006 0.000 1.102 86 L HN -0.549 7.506 8.230 0.003 0.177 0.473 87 P HA -0.285 nan 4.420 nan 0.000 0.217 87 P C 0.940 178.234 177.300 -0.010 0.000 1.158 87 P CA 2.888 65.983 63.100 -0.009 0.000 0.887 87 P CB 0.029 31.725 31.700 -0.006 0.000 0.792 88 R N -6.300 114.196 120.500 -0.007 0.000 2.317 88 R HA 0.002 nan 4.340 nan 0.000 0.208 88 R C 0.359 176.656 176.300 -0.005 0.000 0.914 88 R CA -0.348 55.748 56.100 -0.006 0.000 1.060 88 R CB -0.200 30.097 30.300 -0.005 0.000 1.015 88 R HN 0.111 8.378 8.270 -0.004 0.000 0.498 89 G N -2.170 106.627 108.800 -0.006 0.000 2.143 89 G HA2 -0.247 nan 3.960 nan 0.000 0.249 89 G HA3 -0.247 nan 3.960 nan 0.000 0.249 89 G C -1.885 173.022 174.900 0.011 0.000 0.981 89 G CA 0.214 45.313 45.100 -0.002 0.000 0.665 89 G HN 0.066 8.154 8.290 -0.006 0.198 0.528 90 T N -2.968 111.593 114.554 0.011 0.000 2.677 90 T HA 0.195 nan 4.350 nan 0.000 0.305 90 T C -2.010 172.703 174.700 0.022 0.000 1.569 90 T CA -1.140 60.976 62.100 0.027 0.000 0.984 90 T CB 2.130 70.991 68.868 -0.011 0.000 1.629 90 T HN -0.852 7.339 8.240 0.005 0.052 0.494 91 S N -0.051 115.673 115.700 0.040 0.000 2.672 91 S HA 0.403 nan 4.470 nan 0.000 0.276 91 S C 1.582 176.190 174.600 0.014 0.000 1.207 91 S CA -1.101 57.118 58.200 0.030 0.000 1.002 91 S CB 1.647 64.876 63.200 0.047 0.000 0.998 91 S HN 0.397 8.747 8.310 0.068 0.000 0.542 92 S N 3.298 119.005 115.700 0.011 0.000 2.382 92 S HA -0.304 nan 4.470 nan 0.000 0.228 92 S C 1.655 176.260 174.600 0.007 0.000 1.027 92 S CA 3.533 61.736 58.200 0.005 0.000 0.991 92 S CB -0.362 62.842 63.200 0.006 0.000 0.823 92 S HN 0.640 8.958 8.310 0.013 0.000 0.469 93 A N 1.077 123.907 122.820 0.018 0.000 1.933 93 A HA -0.162 nan 4.320 nan 0.000 0.218 93 A C 1.680 179.280 177.584 0.026 0.000 1.175 93 A CA 2.674 54.725 52.037 0.023 0.000 0.628 93 A CB -1.044 17.976 19.000 0.033 0.000 0.814 93 A HN 0.141 8.303 8.150 0.021 0.000 0.444 94 A N -1.325 121.516 122.820 0.035 0.000 1.898 94 A HA -0.274 nan 4.320 nan 0.000 0.216 94 A C 1.990 179.528 177.584 -0.077 0.000 1.181 94 A CA 2.829 54.870 52.037 0.007 0.000 0.620 94 A CB -0.681 18.321 19.000 0.002 0.000 0.819 94 A HN -0.466 7.630 8.150 0.045 0.081 0.442 95 I N -1.268 119.268 120.570 -0.058 0.000 2.226 95 I HA -0.586 nan 4.170 nan 0.000 0.245 95 I C 1.625 177.729 176.117 -0.022 0.000 1.100 95 I CA 4.081 65.350 61.300 -0.052 0.000 1.374 95 I CB -0.277 37.706 38.000 -0.030 0.000 1.057 95 I HN -0.354 7.765 8.210 -0.036 0.070 0.413 96 R N -0.368 120.127 120.500 -0.009 0.000 2.096 96 R HA -0.451 nan 4.340 nan 0.000 0.235 96 R C 1.945 178.245 176.300 -0.000 0.000 1.127 96 R CA 4.094 60.196 56.100 0.003 0.000 0.968 96 R CB -0.297 30.007 30.300 0.006 0.000 0.861 96 R HN 0.113 8.378 8.270 -0.008 0.000 0.440 97 E N -0.304 119.890 120.200 -0.010 0.000 2.051 97 E HA -0.306 nan 4.350 nan 0.000 0.192 97 E C 2.202 178.773 176.600 -0.048 0.000 0.991 97 E CA 2.789 59.179 56.400 -0.017 0.000 0.799 97 E CB -0.455 29.247 29.700 0.002 0.000 0.748 97 E HN -0.395 7.880 8.360 -0.009 0.081 0.449 98 M N 0.079 119.634 119.600 -0.075 0.000 2.200 98 M HA -0.298 nan 4.480 nan 0.000 0.265 98 M C 2.005 178.294 176.300 -0.017 0.000 1.066 98 M CA 3.790 59.017 55.300 -0.122 0.000 1.127 98 M CB 0.052 32.569 32.600 -0.139 0.000 1.379 98 M HN -0.425 7.818 8.290 -0.079 0.000 0.420 99 L N -2.079 119.193 121.223 0.082 0.000 2.042 99 L HA -0.457 nan 4.340 nan 0.000 0.210 99 L C 2.006 178.944 176.870 0.114 0.000 1.076 99 L CA 3.029 57.966 54.840 0.162 0.000 0.749 99 L CB -0.648 41.462 42.059 0.085 0.000 0.893 99 L HN 0.564 8.819 8.230 0.041 0.000 0.432 100 G N -2.545 106.279 108.800 0.040 0.000 2.442 100 G HA2 -0.323 nan 3.960 nan 0.000 0.219 100 G HA3 -0.323 nan 3.960 nan 0.000 0.219 100 G C 1.050 175.952 174.900 0.004 0.000 1.141 100 G CA 2.276 47.390 45.100 0.022 0.000 0.763 100 G HN 0.105 8.322 8.290 0.022 0.086 0.554 101 L N 1.123 122.310 121.223 -0.061 0.000 2.072 101 L HA -0.265 nan 4.340 nan 0.000 0.205 101 L C 1.937 178.741 176.870 -0.110 0.000 1.079 101 L CA 2.314 57.079 54.840 -0.125 0.000 0.752 101 L CB -0.095 41.816 42.059 -0.247 0.000 0.906 101 L HN -0.839 7.221 8.230 -0.081 0.122 0.436 102 F N -0.660 119.284 119.950 -0.010 0.000 2.134 102 F HA -0.485 nan 4.527 nan 0.000 0.299 102 F C 2.400 178.206 175.800 0.010 0.000 1.097 102 F CA 4.480 62.479 58.000 -0.002 0.000 1.264 102 F CB -0.800 38.189 39.000 -0.018 0.000 1.001 102 F HN -0.132 8.103 8.300 -0.109 0.000 0.479 103 Q N -1.701 118.211 119.800 0.186 0.000 2.119 103 Q HA -0.394 nan 4.340 nan 0.000 0.201 103 Q C 2.605 178.655 176.000 0.083 0.000 0.972 103 Q CA 3.461 59.332 55.803 0.113 0.000 0.847 103 Q CB -0.299 28.487 28.738 0.080 0.000 0.903 103 Q HN 0.232 8.613 8.270 0.185 0.000 0.433 104 Q N -0.136 119.702 119.800 0.064 0.000 2.084 104 Q HA -0.359 nan 4.340 nan 0.000 0.202 104 Q C 2.320 178.370 176.000 0.083 0.000 0.978 104 Q CA 3.054 58.891 55.803 0.056 0.000 0.844 104 Q CB -0.200 28.556 28.738 0.031 0.000 0.898 104 Q HN 0.087 8.216 8.270 0.053 0.173 0.426 105 A N -0.668 122.211 122.820 0.097 0.000 1.902 105 A HA -0.342 nan 4.320 nan 0.000 0.217 105 A C 2.009 179.659 177.584 0.111 0.000 1.181 105 A CA 3.099 55.213 52.037 0.127 0.000 0.623 105 A CB -0.816 18.267 19.000 0.138 0.000 0.818 105 A HN 0.269 8.395 8.150 0.084 0.075 0.443 106 N N -3.646 115.118 118.700 0.107 0.000 2.166 106 N HA -0.251 nan 4.740 nan 0.000 0.186 106 N C 1.703 177.250 175.510 0.062 0.000 1.019 106 N CA 2.797 55.895 53.050 0.080 0.000 0.856 106 N CB 0.302 38.837 38.487 0.080 0.000 0.993 106 N HN -0.067 8.388 8.380 0.125 0.000 0.426 107 T N 0.734 115.327 114.554 0.064 0.000 2.770 107 T HA -0.111 nan 4.350 nan 0.000 0.258 107 T C 1.142 175.878 174.700 0.060 0.000 1.039 107 T CA 2.645 64.777 62.100 0.054 0.000 1.143 107 T CB 0.073 68.971 68.868 0.049 0.000 0.866 107 T HN -0.248 8.035 8.240 0.072 0.000 0.428 108 K N 0.421 120.870 120.400 0.083 0.000 2.026 108 K HA -0.194 nan 4.320 nan 0.000 0.208 108 K C -0.248 176.410 176.600 0.097 0.000 1.048 108 K CA 2.719 59.071 56.287 0.109 0.000 0.929 108 K CB 1.078 33.679 32.500 0.169 0.000 0.713 108 K HN 0.017 8.319 8.250 0.087 0.000 0.439 109 c N -1.355 117.292 118.600 0.078 0.000 3.188 109 c HA 0.500 nan 4.570 nan 0.000 0.230 109 c C -1.106 172.986 174.090 0.004 0.000 1.239 109 c CA -3.038 53.301 56.329 0.016 0.000 1.494 109 c CB -1.193 41.290 42.510 -0.046 0.000 1.798 109 c HN -0.051 8.127 8.230 0.090 0.106 0.458 110 P HA -0.170 nan 4.420 nan 0.000 0.221 110 P C -0.186 177.107 177.300 -0.010 0.000 1.145 110 P CA 2.096 65.200 63.100 0.006 0.000 0.795 110 P CB 0.111 31.816 31.700 0.008 0.000 0.775 111 D N -1.734 118.648 120.400 -0.031 0.000 2.349 111 D HA 0.059 nan 4.640 nan 0.000 0.214 111 D C -1.197 175.065 176.300 -0.064 0.000 1.063 111 D CA -0.157 53.817 54.000 -0.043 0.000 0.847 111 D CB 0.008 40.780 40.800 -0.048 0.000 0.933 111 D HN 0.178 8.488 8.370 -0.037 0.038 0.513 112 A N -0.138 122.639 122.820 -0.073 0.000 2.371 112 A HA 0.309 nan 4.320 nan 0.000 0.257 112 A C -0.041 177.506 177.584 -0.062 0.000 1.089 112 A CA -0.102 51.873 52.037 -0.103 0.000 0.794 112 A CB 0.645 19.567 19.000 -0.129 0.000 1.029 112 A HN -0.641 7.417 8.150 -0.056 0.059 0.488 113 T N 3.610 118.113 114.554 -0.085 0.000 2.856 113 T HA 0.285 nan 4.350 nan 0.000 0.292 113 T C -0.761 173.933 174.700 -0.010 0.000 0.980 113 T CA 0.699 62.768 62.100 -0.051 0.000 1.091 113 T CB 0.553 69.368 68.868 -0.089 0.000 0.936 113 T HN 0.313 8.474 8.240 -0.132 0.000 0.503 114 L N 4.457 125.716 121.223 0.059 0.000 2.344 114 L HA 1.038 nan 4.340 nan 0.000 0.272 114 L C -1.377 175.601 176.870 0.180 0.000 1.035 114 L CA -1.150 53.774 54.840 0.140 0.000 0.807 114 L CB 1.776 43.963 42.059 0.213 0.000 1.237 114 L HN 0.277 8.542 8.230 0.058 0.000 0.442 115 I N -5.922 114.814 120.570 0.276 0.000 2.994 115 I HA 0.948 nan 4.170 nan 0.000 0.306 115 I C -2.267 174.138 176.117 0.480 0.000 1.195 115 I CA -1.783 59.734 61.300 0.362 0.000 1.001 115 I CB 3.893 42.105 38.000 0.353 0.000 1.244 115 I HN 0.602 8.993 8.210 0.301 0.000 0.437 116 A N -0.291 122.800 122.820 0.451 0.000 2.594 116 A HA 0.950 nan 4.320 nan 0.000 0.291 116 A C -2.197 175.601 177.584 0.357 0.000 1.105 116 A CA -1.445 50.753 52.037 0.269 0.000 0.694 116 A CB 3.619 22.768 19.000 0.249 0.000 1.291 116 A HN 0.380 8.788 8.150 0.430 0.000 0.410 117 G N -3.227 105.678 108.800 0.176 0.000 2.646 117 G HA2 0.717 nan 3.960 nan 0.000 0.291 117 G HA3 0.717 nan 3.960 nan 0.000 0.291 117 G C -2.703 172.185 174.900 -0.020 0.000 1.445 117 G CA -0.101 45.190 45.100 0.318 0.000 0.814 117 G HN -0.109 8.144 8.290 -0.061 0.000 0.495 118 G N -2.601 106.212 108.800 0.022 0.000 2.673 118 G HA2 0.636 nan 3.960 nan 0.000 0.292 118 G HA3 0.636 nan 3.960 nan 0.000 0.292 118 G C -3.537 171.491 174.900 0.213 0.000 1.450 118 G CA 0.204 45.174 45.100 -0.217 0.000 0.837 118 G HN -0.083 8.325 8.290 0.196 0.000 0.505 119 Y N 2.855 123.164 120.300 0.015 0.000 2.376 119 Y HA 0.687 nan 4.550 nan 0.000 0.340 119 Y C -1.158 174.813 175.900 0.117 0.000 0.965 119 Y CA -3.260 54.935 58.100 0.158 0.000 1.078 119 Y CB 2.724 41.268 38.460 0.139 0.000 1.193 119 Y HN 0.021 8.293 8.280 -0.013 0.000 0.452 120 S N 6.799 122.425 115.700 -0.125 0.000 4.114 120 S HA -0.615 nan 4.470 nan 0.000 0.618 120 S C 0.872 175.459 174.600 -0.022 0.000 1.937 120 S CA 3.006 61.106 58.200 -0.166 0.000 4.228 120 S CB -0.613 62.165 63.200 -0.702 0.000 0.216 120 S HN 0.824 9.248 8.310 0.189 0.000 0.528 121 Q N 3.632 123.413 119.800 -0.031 0.000 2.135 121 Q HA -0.263 nan 4.340 nan 0.000 0.204 121 Q C 1.997 178.019 176.000 0.037 0.000 0.981 121 Q CA 2.846 58.677 55.803 0.046 0.000 0.856 121 Q CB -0.214 28.589 28.738 0.108 0.000 0.902 121 Q HN 0.637 8.858 8.270 -0.081 0.000 0.425 122 G N -2.741 106.079 108.800 0.034 0.000 2.448 122 G HA2 -0.276 nan 3.960 nan 0.000 0.219 122 G HA3 -0.276 nan 3.960 nan 0.000 0.219 122 G C 0.325 175.164 174.900 -0.102 0.000 1.127 122 G CA 1.487 46.540 45.100 -0.079 0.000 0.766 122 G HN 0.082 8.398 8.290 0.043 -0.000 0.552 123 A N 1.878 124.700 122.820 0.002 0.000 1.929 123 A HA -0.120 nan 4.320 nan 0.000 0.216 123 A C 1.709 179.340 177.584 0.078 0.000 1.176 123 A CA 2.725 54.777 52.037 0.024 0.000 0.628 123 A CB -0.731 18.355 19.000 0.143 0.000 0.816 123 A HN -0.239 7.758 8.150 0.035 0.174 0.444 124 A N -0.827 122.075 122.820 0.137 0.000 1.930 124 A HA -0.216 nan 4.320 nan 0.000 0.217 124 A C 1.683 179.280 177.584 0.021 0.000 1.175 124 A CA 2.859 54.978 52.037 0.137 0.000 0.627 124 A CB -0.655 18.387 19.000 0.070 0.000 0.815 124 A HN -0.424 7.796 8.150 0.117 0.000 0.443 125 L N -0.898 120.281 121.223 -0.072 0.000 2.046 125 L HA -0.321 nan 4.340 nan 0.000 0.208 125 L C 1.837 178.633 176.870 -0.124 0.000 1.077 125 L CA 2.656 57.398 54.840 -0.163 0.000 0.747 125 L CB -0.783 41.041 42.059 -0.391 0.000 0.896 125 L HN 0.197 8.318 8.230 -0.073 0.065 0.432 126 A N -1.310 121.436 122.820 -0.124 0.000 1.902 126 A HA -0.390 nan 4.320 nan 0.000 0.217 126 A C 1.760 179.293 177.584 -0.086 0.000 1.181 126 A CA 3.251 55.234 52.037 -0.089 0.000 0.623 126 A CB -1.044 17.886 19.000 -0.117 0.000 0.818 126 A HN 0.388 8.345 8.150 -0.140 0.109 0.443 127 A N -2.255 120.523 122.820 -0.071 0.000 1.898 127 A HA -0.273 nan 4.320 nan 0.000 0.216 127 A C 1.912 179.482 177.584 -0.023 0.000 1.181 127 A CA 2.841 54.852 52.037 -0.042 0.000 0.620 127 A CB -0.651 18.419 19.000 0.117 0.000 0.819 127 A HN 0.072 8.193 8.150 -0.049 0.000 0.442 128 A N -1.962 120.853 122.820 -0.009 0.000 1.898 128 A HA -0.291 nan 4.320 nan 0.000 0.216 128 A C 2.207 179.774 177.584 -0.028 0.000 1.181 128 A CA 3.000 55.029 52.037 -0.013 0.000 0.620 128 A CB -0.709 18.281 19.000 -0.017 0.000 0.819 128 A HN 0.324 8.471 8.150 -0.004 0.000 0.442 129 S N -0.140 115.543 115.700 -0.028 0.000 2.356 129 S HA -0.358 nan 4.470 nan 0.000 0.223 129 S C 2.108 176.663 174.600 -0.075 0.000 1.032 129 S CA 4.527 62.727 58.200 0.000 0.000 1.005 129 S CB -0.083 63.182 63.200 0.109 0.000 0.867 129 S HN -0.129 8.161 8.310 -0.034 0.000 0.449 130 I N 1.122 121.603 120.570 -0.148 0.000 2.315 130 I HA -0.507 nan 4.170 nan 0.000 0.248 130 I C 1.342 177.359 176.117 -0.166 0.000 1.117 130 I CA 4.039 65.166 61.300 -0.289 0.000 1.404 130 I CB -0.115 37.635 38.000 -0.416 0.000 1.071 130 I HN 0.048 8.191 8.210 -0.113 0.000 0.419 131 E N 0.545 120.690 120.200 -0.093 0.000 2.118 131 E HA -0.444 nan 4.350 nan 0.000 0.195 131 E C 1.896 178.473 176.600 -0.038 0.000 0.992 131 E CA 3.419 59.795 56.400 -0.040 0.000 0.804 131 E CB -0.131 29.561 29.700 -0.013 0.000 0.741 131 E HN -0.246 8.062 8.360 -0.088 0.000 0.458 132 D N -2.442 117.932 120.400 -0.042 0.000 2.347 132 D HA -0.097 nan 4.640 nan 0.000 0.213 132 D C 0.889 177.166 176.300 -0.038 0.000 0.985 132 D CA 0.600 54.582 54.000 -0.029 0.000 0.879 132 D CB 0.196 40.986 40.800 -0.016 0.000 0.919 132 D HN -0.548 7.703 8.370 -0.048 0.091 0.526 133 L N 1.192 122.370 121.223 -0.075 0.000 2.506 133 L HA -0.196 nan 4.340 nan 0.000 0.281 133 L C -1.021 175.813 176.870 -0.061 0.000 1.228 133 L CA -0.024 54.761 54.840 -0.092 0.000 0.850 133 L CB 0.867 42.798 42.059 -0.214 0.000 1.110 133 L HN -0.633 7.367 8.230 -0.101 0.169 0.496 134 D N 0.115 120.491 120.400 -0.041 0.000 2.493 134 D HA -0.064 nan 4.640 nan 0.000 0.240 134 D C 1.200 177.478 176.300 -0.036 0.000 1.142 134 D CA 0.989 54.974 54.000 -0.026 0.000 0.872 134 D CB 0.924 41.717 40.800 -0.011 0.000 1.173 134 D HN -0.029 8.321 8.370 -0.033 0.000 0.467 135 S N 6.430 122.117 115.700 -0.023 0.000 2.383 135 S HA -0.303 nan 4.470 nan 0.000 0.229 135 S C 1.366 175.956 174.600 -0.017 0.000 1.030 135 S CA 3.002 61.191 58.200 -0.018 0.000 1.002 135 S CB 0.121 63.316 63.200 -0.009 0.000 0.829 135 S HN 0.328 8.628 8.310 -0.016 0.000 0.467 136 A N 1.413 124.226 122.820 -0.013 0.000 1.972 136 A HA -0.177 nan 4.320 nan 0.000 0.219 136 A C 1.286 178.865 177.584 -0.009 0.000 1.169 136 A CA 2.520 54.553 52.037 -0.008 0.000 0.635 136 A CB -0.671 18.327 19.000 -0.003 0.000 0.810 136 A HN -0.333 7.955 8.150 -0.011 -0.145 0.446 137 I N -3.267 117.291 120.570 -0.020 0.000 2.400 137 I HA -0.257 nan 4.170 nan 0.000 0.248 137 I C 2.182 178.255 176.117 -0.073 0.000 1.109 137 I CA 2.474 63.758 61.300 -0.027 0.000 1.425 137 I CB 0.117 38.104 38.000 -0.022 0.000 1.094 137 I HN -0.628 7.552 8.210 -0.026 0.014 0.425 138 R N 1.109 121.548 120.500 -0.102 0.000 2.105 138 R HA -0.404 nan 4.340 nan 0.000 0.239 138 R C 2.269 178.582 176.300 0.021 0.000 1.135 138 R CA 3.854 59.892 56.100 -0.103 0.000 0.967 138 R CB -0.320 29.946 30.300 -0.058 0.000 0.861 138 R HN 0.219 8.436 8.270 -0.088 0.000 0.442 139 D N -1.193 119.214 120.400 0.012 0.000 2.310 139 D HA -0.102 nan 4.640 nan 0.000 0.212 139 D C 1.458 177.772 176.300 0.023 0.000 0.965 139 D CA 2.686 56.698 54.000 0.019 0.000 0.879 139 D CB -0.719 40.080 40.800 -0.001 0.000 0.921 139 D HN 0.158 8.511 8.370 -0.007 0.013 0.510 140 K N -1.404 119.009 120.400 0.023 0.000 2.426 140 K HA -0.033 nan 4.320 nan 0.000 0.193 140 K C -0.197 176.441 176.600 0.064 0.000 1.028 140 K CA 0.377 56.683 56.287 0.032 0.000 1.047 140 K CB 0.540 33.058 32.500 0.031 0.000 0.821 140 K HN -0.264 7.813 8.250 0.008 0.178 0.513 141 I N 0.803 121.430 120.570 0.096 0.000 2.294 141 I HA -0.053 nan 4.170 nan 0.000 0.295 141 I C 0.009 176.250 176.117 0.207 0.000 1.098 141 I CA -0.266 61.129 61.300 0.158 0.000 1.277 141 I CB -0.871 37.197 38.000 0.114 0.000 1.434 141 I HN -0.226 7.866 8.210 0.086 0.170 0.498 142 A N 8.496 131.394 122.820 0.130 0.000 2.119 142 A HA -0.043 nan 4.320 nan 0.000 0.217 142 A C -0.937 176.704 177.584 0.095 0.000 1.153 142 A CA 1.534 53.614 52.037 0.072 0.000 0.692 142 A CB 0.274 19.281 19.000 0.011 0.000 0.799 142 A HN 0.563 8.779 8.150 0.111 0.000 0.458 143 G N -6.224 102.701 108.800 0.208 0.000 2.733 143 G HA2 0.177 nan 3.960 nan 0.000 0.297 143 G HA3 0.177 nan 3.960 nan 0.000 0.297 143 G C -2.694 172.442 174.900 0.394 0.000 1.452 143 G CA -0.130 45.133 45.100 0.273 0.000 0.940 143 G HN -0.814 7.592 8.290 0.238 0.027 0.547 144 T N 3.405 118.244 114.554 0.476 0.000 2.886 144 T HA 0.791 nan 4.350 nan 0.000 0.292 144 T C -1.491 173.354 174.700 0.241 0.000 1.012 144 T CA -0.529 61.746 62.100 0.293 0.000 0.982 144 T CB 2.978 71.873 68.868 0.045 0.000 1.018 144 T HN 0.518 9.121 8.240 0.607 0.000 0.451 145 V N 0.553 120.581 119.914 0.191 0.000 2.555 145 V HA 1.106 nan 4.120 nan 0.000 0.302 145 V C -2.040 173.963 176.094 -0.151 0.000 1.038 145 V CA -2.675 59.621 62.300 -0.006 0.000 0.887 145 V CB 1.460 33.324 31.823 0.068 0.000 0.991 145 V HN 0.645 9.001 8.190 0.276 0.000 0.434 146 L N 2.905 123.943 121.223 -0.308 0.000 2.356 146 L HA 0.811 nan 4.340 nan 0.000 0.277 146 L C -1.326 175.395 176.870 -0.248 0.000 0.996 146 L CA -1.221 53.458 54.840 -0.268 0.000 0.822 146 L CB 2.786 44.572 42.059 -0.455 0.000 1.256 146 L HN 0.526 8.560 8.230 -0.328 0.000 0.413 147 F N 0.469 120.459 119.950 0.068 0.000 2.469 147 F HA 0.558 nan 4.527 nan 0.000 0.332 147 F C 0.426 176.146 175.800 -0.133 0.000 1.103 147 F CA -1.652 56.238 58.000 -0.182 0.000 0.979 147 F CB 1.587 40.354 39.000 -0.389 0.000 1.137 147 F HN 0.737 9.226 8.300 0.315 0.000 0.463 148 G N 3.046 111.770 108.800 -0.126 0.000 2.366 148 G HA2 -0.539 nan 3.960 nan 0.000 0.299 148 G HA3 -0.539 nan 3.960 nan 0.000 0.299 148 G C -1.013 174.112 174.900 0.374 0.000 1.020 148 G CA 0.645 45.941 45.100 0.326 0.000 1.026 148 G HN 0.653 8.748 8.290 -0.325 0.000 0.512 149 Y N 1.431 121.810 120.300 0.131 0.000 2.697 149 Y HA -0.152 nan 4.550 nan 0.000 0.349 149 Y C 0.310 176.248 175.900 0.063 0.000 1.120 149 Y CA -2.303 55.843 58.100 0.075 0.000 1.468 149 Y CB -0.223 38.259 38.460 0.037 0.000 1.182 149 Y HN -0.702 7.793 8.280 0.359 0.000 0.525 150 T N 4.020 118.626 114.554 0.087 0.000 2.977 150 T HA -0.210 nan 4.350 nan 0.000 0.271 150 T C 0.098 174.653 174.700 -0.240 0.000 1.105 150 T CA 1.849 63.908 62.100 -0.068 0.000 1.116 150 T CB -0.434 68.421 68.868 -0.022 0.000 0.878 150 T HN 0.015 8.388 8.240 0.221 0.000 0.509 151 K N -1.934 118.131 120.400 -0.559 0.000 2.498 151 K HA 0.250 nan 4.320 nan 0.000 0.207 151 K C -0.132 175.935 176.600 -0.889 0.000 1.033 151 K CA -1.409 54.514 56.287 -0.607 0.000 1.138 151 K CB -0.919 31.329 32.500 -0.421 0.000 0.860 151 K HN -0.359 7.464 8.250 -0.662 0.030 0.490 152 N N 1.725 119.901 118.700 -0.874 0.000 2.043 152 N HA -0.326 nan 4.740 nan 0.000 0.193 152 N C 0.979 176.368 175.510 -0.203 0.000 1.037 152 N CA 4.133 56.897 53.050 -0.476 0.000 0.851 152 N CB -0.032 38.388 38.487 -0.111 0.000 1.027 152 N HN -0.310 7.608 8.380 -0.642 0.077 0.422 153 L N -1.019 120.111 121.223 -0.155 0.000 2.027 153 L HA -0.292 nan 4.340 nan 0.000 0.206 153 L C 1.561 178.379 176.870 -0.085 0.000 1.074 153 L CA 3.519 58.308 54.840 -0.084 0.000 0.745 153 L CB -0.368 41.654 42.059 -0.062 0.000 0.898 153 L HN 0.150 8.279 8.230 -0.168 0.000 0.433 154 Q N -1.995 117.735 119.800 -0.116 0.000 2.124 154 Q HA -0.343 nan 4.340 nan 0.000 0.202 154 Q C 1.429 177.388 176.000 -0.068 0.000 0.977 154 Q CA 3.106 58.857 55.803 -0.086 0.000 0.850 154 Q CB -0.420 28.260 28.738 -0.096 0.000 0.901 154 Q HN 0.176 8.351 8.270 -0.158 0.000 0.429 155 N N -3.604 115.040 118.700 -0.093 0.000 2.270 155 N HA 0.117 nan 4.740 nan 0.000 0.198 155 N C -1.290 174.231 175.510 0.017 0.000 1.117 155 N CA -0.402 52.637 53.050 -0.020 0.000 0.845 155 N CB 0.327 38.832 38.487 0.030 0.000 0.980 155 N HN -0.125 8.137 8.380 -0.173 0.014 0.486 156 R N -3.221 117.275 120.500 -0.006 0.000 3.525 156 R HA -0.388 nan 4.340 nan 0.000 0.276 156 R C 0.312 176.642 176.300 0.050 0.000 1.116 156 R CA 0.320 56.429 56.100 0.015 0.000 0.745 156 R CB -2.915 27.394 30.300 0.015 0.000 1.185 156 R HN 0.083 8.132 8.270 -0.038 0.198 0.454 157 G N -4.361 104.492 108.800 0.089 0.000 2.155 157 G HA2 -0.414 nan 3.960 nan 0.000 0.257 157 G HA3 -0.414 nan 3.960 nan 0.000 0.257 157 G C -0.642 174.369 174.900 0.185 0.000 0.983 157 G CA 0.407 45.603 45.100 0.160 0.000 0.676 157 G HN 0.510 8.724 8.290 0.047 0.105 0.528 158 R N -1.601 119.020 120.500 0.200 0.000 2.873 158 R HA 0.308 nan 4.340 nan 0.000 0.264 158 R C -1.379 175.042 176.300 0.202 0.000 1.026 158 R CA -2.496 53.696 56.100 0.154 0.000 1.002 158 R CB 2.571 32.931 30.300 0.100 0.000 1.174 158 R HN -0.506 7.749 8.270 0.197 0.133 0.488 159 I N 2.489 123.148 120.570 0.148 0.000 2.336 159 I HA 0.291 nan 4.170 nan 0.000 0.292 159 I C -1.640 174.553 176.117 0.127 0.000 0.991 159 I CA -3.385 57.987 61.300 0.120 0.000 1.227 159 I CB 0.879 38.897 38.000 0.030 0.000 1.366 159 I HN 0.301 8.606 8.210 0.158 0.000 0.466 160 P HA -0.132 nan 4.420 nan 0.000 0.262 160 P C -1.565 175.781 177.300 0.076 0.000 1.182 160 P CA 0.995 64.136 63.100 0.070 0.000 0.761 160 P CB 0.155 31.883 31.700 0.046 0.000 0.795 161 N N -3.810 114.933 118.700 0.070 0.000 2.828 161 N HA -0.453 nan 4.740 nan 0.000 0.248 161 N C -2.019 173.567 175.510 0.127 0.000 1.044 161 N CA 1.339 54.430 53.050 0.068 0.000 0.851 161 N CB -1.410 37.104 38.487 0.045 0.000 1.136 161 N HN 0.259 8.673 8.380 0.057 0.000 0.572 162 Y N 0.418 120.707 120.300 -0.020 0.000 2.442 162 Y HA 0.310 nan 4.550 nan 0.000 0.344 162 Y C -2.740 173.154 175.900 -0.009 0.000 0.976 162 Y CA -2.678 55.408 58.100 -0.023 0.000 1.040 162 Y CB 2.922 41.361 38.460 -0.034 0.000 1.228 162 Y HN -0.611 7.738 8.280 0.184 0.041 0.451 163 P HA 0.035 nan 4.420 nan 0.000 0.271 163 P C -0.395 176.786 177.300 -0.199 0.000 1.216 163 P CA -0.330 62.602 63.100 -0.280 0.000 0.776 163 P CB 0.953 32.476 31.700 -0.295 0.000 0.881 164 A N 3.903 126.678 122.820 -0.075 0.000 1.972 164 A HA -0.248 nan 4.320 nan 0.000 0.219 164 A C 1.842 179.421 177.584 -0.009 0.000 1.169 164 A CA 2.906 54.930 52.037 -0.022 0.000 0.635 164 A CB -0.746 18.247 19.000 -0.012 0.000 0.810 164 A HN 0.446 8.557 8.150 -0.064 0.000 0.446 165 D N -4.824 115.560 120.400 -0.026 0.000 2.348 165 D HA -0.218 nan 4.640 nan 0.000 0.216 165 D C 1.283 177.643 176.300 0.101 0.000 0.970 165 D CA 2.295 56.312 54.000 0.029 0.000 0.889 165 D CB -0.883 39.914 40.800 -0.005 0.000 0.912 165 D HN 0.413 8.749 8.370 -0.058 0.000 0.524 166 R N -2.453 118.060 120.500 0.021 0.000 2.362 166 R HA 0.211 nan 4.340 nan 0.000 0.227 166 R C -0.974 175.576 176.300 0.416 0.000 0.905 166 R CA -0.307 55.864 56.100 0.117 0.000 1.067 166 R CB 0.721 30.904 30.300 -0.196 0.000 1.078 166 R HN -0.570 7.480 8.270 -0.103 0.159 0.516 167 T N 1.087 115.814 114.554 0.289 0.000 2.823 167 T HA 0.497 nan 4.350 nan 0.000 0.279 167 T C -1.568 173.025 174.700 -0.179 0.000 0.998 167 T CA -0.546 61.662 62.100 0.180 0.000 0.994 167 T CB 1.491 70.433 68.868 0.123 0.000 0.960 167 T HN -0.577 7.585 8.240 0.174 0.183 0.448 168 K N 6.199 126.314 120.400 -0.475 0.000 2.471 168 K HA 0.358 nan 4.320 nan 0.000 0.252 168 K C -2.127 174.081 176.600 -0.653 0.000 0.938 168 K CA -0.948 54.830 56.287 -0.848 0.000 0.796 168 K CB 3.337 34.897 32.500 -1.567 0.000 1.161 168 K HN 0.550 8.636 8.250 -0.273 0.000 0.425 169 V N 5.611 125.175 119.914 -0.584 0.000 2.435 169 V HA 0.625 nan 4.120 nan 0.000 0.290 169 V C -0.643 175.143 176.094 -0.513 0.000 1.030 169 V CA -0.950 61.114 62.300 -0.394 0.000 0.881 169 V CB 1.118 32.859 31.823 -0.136 0.000 0.983 169 V HN 0.130 7.950 8.190 -0.616 0.000 0.445 170 F N 6.946 126.813 119.950 -0.138 0.000 2.375 170 F HA 0.316 nan 4.527 nan 0.000 0.361 170 F C -1.552 174.360 175.800 0.188 0.000 1.117 170 F CA -1.508 56.519 58.000 0.044 0.000 1.037 170 F CB 1.912 40.972 39.000 0.100 0.000 1.192 170 F HN 0.885 9.169 8.300 -0.028 0.000 0.452 171 c N 5.616 124.454 118.600 0.397 0.000 2.407 171 c HA 0.315 nan 4.570 nan 0.000 0.328 171 c C -0.999 173.319 174.090 0.380 0.000 1.137 171 c CA -1.574 55.004 56.329 0.416 0.000 1.390 171 c CB 0.919 43.577 42.510 0.248 0.000 1.989 171 c HN 0.633 9.028 8.230 0.275 0.000 0.432 172 N N 6.898 125.868 118.700 0.449 0.000 2.479 172 N HA 0.029 nan 4.740 nan 0.000 0.257 172 N C 0.299 175.901 175.510 0.153 0.000 1.232 172 N CA 0.153 53.327 53.050 0.206 0.000 0.920 172 N CB 1.247 39.737 38.487 0.006 0.000 1.105 172 N HN 0.360 9.171 8.380 0.718 0.000 0.444 173 T N 1.057 115.669 114.554 0.098 0.000 2.902 173 T HA -0.096 nan 4.350 nan 0.000 0.301 173 T C 0.996 175.735 174.700 0.065 0.000 1.012 173 T CA 2.235 64.380 62.100 0.075 0.000 1.151 173 T CB 0.089 68.989 68.868 0.053 0.000 0.946 173 T HN 0.331 8.622 8.240 0.086 0.000 0.542 174 G N 6.603 115.442 108.800 0.065 0.000 2.176 174 G HA2 -0.364 nan 3.960 nan 0.000 0.253 174 G HA3 -0.364 nan 3.960 nan 0.000 0.253 174 G C -1.204 173.744 174.900 0.080 0.000 0.979 174 G CA -0.226 44.908 45.100 0.058 0.000 0.641 174 G HN 0.365 8.694 8.290 0.066 0.000 0.530 175 D N 1.439 121.912 120.400 0.122 0.000 2.393 175 D HA 0.156 nan 4.640 nan 0.000 0.232 175 D C 0.826 177.196 176.300 0.116 0.000 1.192 175 D CA -1.462 52.643 54.000 0.175 0.000 0.882 175 D CB -0.223 40.778 40.800 0.335 0.000 1.038 175 D HN -0.387 7.998 8.370 0.128 0.062 0.499 176 L N 5.386 126.644 121.223 0.059 0.000 2.265 176 L HA -0.295 nan 4.340 nan 0.000 0.215 176 L C 1.378 178.242 176.870 -0.009 0.000 1.117 176 L CA 2.332 57.183 54.840 0.018 0.000 0.782 176 L CB -0.338 41.721 42.059 -0.000 0.000 0.914 176 L HN 0.023 8.290 8.230 0.061 0.000 0.441 177 V N -5.048 114.843 119.914 -0.038 0.000 2.809 177 V HA -0.171 nan 4.120 nan 0.000 0.256 177 V C 1.765 177.852 176.094 -0.011 0.000 1.080 177 V CA 2.594 64.854 62.300 -0.067 0.000 1.102 177 V CB -1.361 30.365 31.823 -0.162 0.000 0.705 177 V HN -0.448 7.890 8.190 -0.049 -0.177 0.475 178 c N -1.116 117.517 118.600 0.055 0.000 2.562 178 c HA -0.020 nan 4.570 nan 0.000 0.266 178 c C 0.406 174.504 174.090 0.014 0.000 1.382 178 c CA 1.358 57.721 56.329 0.058 0.000 1.742 178 c CB -1.454 41.139 42.510 0.137 0.000 1.812 178 c HN -0.221 7.928 8.230 0.090 0.135 0.559 179 T N 0.113 114.671 114.554 0.006 0.000 3.296 179 T HA 0.190 nan 4.350 nan 0.000 0.285 179 T C 0.425 175.113 174.700 -0.021 0.000 1.014 179 T CA -0.324 61.775 62.100 -0.002 0.000 0.920 179 T CB -0.123 68.756 68.868 0.018 0.000 1.143 179 T HN -0.417 7.632 8.240 0.007 0.195 0.522 180 G N 1.090 109.866 108.800 -0.040 0.000 2.157 180 G HA2 -0.356 nan 3.960 nan 0.000 0.239 180 G HA3 -0.356 nan 3.960 nan 0.000 0.239 180 G C -0.961 173.913 174.900 -0.043 0.000 0.982 180 G CA -0.043 45.028 45.100 -0.048 0.000 0.650 180 G HN -0.371 7.824 8.290 -0.049 0.066 0.527 181 S N -0.079 115.596 115.700 -0.040 0.000 2.718 181 S HA 0.286 nan 4.470 nan 0.000 0.300 181 S C 0.126 174.692 174.600 -0.057 0.000 1.117 181 S CA -1.872 56.304 58.200 -0.040 0.000 1.002 181 S CB 1.269 64.451 63.200 -0.029 0.000 1.092 181 S HN -0.395 7.857 8.310 -0.038 0.035 0.542 182 L N 1.282 122.473 121.223 -0.053 0.000 3.110 182 L HA 0.244 nan 4.340 nan 0.000 0.266 182 L C -0.500 176.330 176.870 -0.067 0.000 1.257 182 L CA -0.741 54.059 54.840 -0.067 0.000 1.038 182 L CB 0.344 42.373 42.059 -0.049 0.000 1.395 182 L HN 0.298 8.503 8.230 -0.041 0.000 0.566 183 I N 1.467 122.002 120.570 -0.059 0.000 2.474 183 I HA -0.052 nan 4.170 nan 0.000 0.287 183 I C -0.377 175.701 176.117 -0.066 0.000 1.048 183 I CA -0.966 60.308 61.300 -0.043 0.000 1.383 183 I CB 0.179 38.166 38.000 -0.022 0.000 1.412 183 I HN -0.368 7.738 8.210 -0.054 0.071 0.531 184 V N 6.968 126.860 119.914 -0.037 0.000 2.348 184 V HA 0.092 nan 4.120 nan 0.000 0.270 184 V C -1.070 175.053 176.094 0.048 0.000 1.037 184 V CA -0.261 62.035 62.300 -0.008 0.000 0.872 184 V CB 0.163 32.016 31.823 0.051 0.000 1.002 184 V HN 0.239 8.419 8.190 -0.017 0.000 0.464 185 A N 7.642 130.505 122.820 0.073 0.000 2.313 185 A HA 0.412 nan 4.320 nan 0.000 0.323 185 A C -0.140 177.511 177.584 0.112 0.000 1.133 185 A CA -1.270 50.812 52.037 0.076 0.000 0.847 185 A CB 1.968 21.003 19.000 0.058 0.000 1.308 185 A HN 0.055 8.258 8.150 0.089 0.000 0.475 186 A N -0.639 122.226 122.820 0.074 0.000 1.917 186 A HA -0.172 nan 4.320 nan 0.000 0.219 186 A C -0.562 177.055 177.584 0.056 0.000 1.182 186 A CA 4.055 56.128 52.037 0.061 0.000 0.633 186 A CB -2.355 16.663 19.000 0.030 0.000 0.819 186 A HN 0.735 8.919 8.150 0.055 0.000 0.448 187 P HA -0.204 nan 4.420 nan 0.000 0.221 187 P C 1.312 178.623 177.300 0.019 0.000 1.145 187 P CA 2.385 65.484 63.100 -0.002 0.000 0.795 187 P CB -0.369 31.348 31.700 0.028 0.000 0.775 188 H N -0.945 118.183 119.070 0.097 0.000 2.491 188 H HA -0.155 nan 4.556 nan 0.000 0.290 188 H C 0.800 176.343 175.328 0.358 0.000 1.050 188 H CA 2.523 58.755 56.048 0.307 0.000 1.309 188 H CB 0.133 30.053 29.762 0.264 0.000 1.392 188 H HN -0.147 8.132 8.280 0.265 0.161 0.554 189 L N -3.203 118.100 121.223 0.134 0.000 2.741 189 L HA 0.085 nan 4.340 nan 0.000 0.237 189 L C -0.515 176.308 176.870 -0.078 0.000 1.178 189 L CA -0.894 53.984 54.840 0.064 0.000 0.973 189 L CB -0.560 41.549 42.059 0.083 0.000 1.255 189 L HN -0.520 7.635 8.230 0.130 0.153 0.498 190 A N -1.582 121.092 122.820 -0.244 0.000 2.793 190 A HA 0.329 nan 4.320 nan 0.000 0.301 190 A C -0.318 177.001 177.584 -0.442 0.000 1.172 190 A CA 0.024 51.884 52.037 -0.296 0.000 0.973 190 A CB 0.074 18.922 19.000 -0.253 0.000 1.164 190 A HN -0.799 7.060 8.150 -0.346 0.083 0.542 191 Y N -2.633 117.561 120.300 -0.177 0.000 2.468 191 Y HA 0.011 nan 4.550 nan 0.000 0.268 191 Y C 1.179 176.892 175.900 -0.312 0.000 1.177 191 Y CA -0.476 57.490 58.100 -0.223 0.000 1.265 191 Y CB -0.175 38.083 38.460 -0.336 0.000 1.103 191 Y HN -0.073 8.043 8.280 -0.185 0.053 0.522 192 G N 1.175 109.871 108.800 -0.173 0.000 2.491 192 G HA2 -0.333 nan 3.960 nan 0.000 0.218 192 G HA3 -0.333 nan 3.960 nan 0.000 0.218 192 G C -1.249 173.569 174.900 -0.138 0.000 1.180 192 G CA 2.484 47.478 45.100 -0.176 0.000 0.774 192 G HN 0.634 8.762 8.290 -0.172 0.059 0.562 193 P HA -0.160 nan 4.420 nan 0.000 0.216 193 P C 1.124 178.386 177.300 -0.064 0.000 1.150 193 P CA 2.642 65.704 63.100 -0.063 0.000 0.837 193 P CB -0.338 31.340 31.700 -0.037 0.000 0.786 194 D N -2.516 117.838 120.400 -0.076 0.000 2.117 194 D HA -0.259 nan 4.640 nan 0.000 0.197 194 D C 1.787 177.990 176.300 -0.161 0.000 0.987 194 D CA 3.294 57.193 54.000 -0.170 0.000 0.829 194 D CB -0.772 39.859 40.800 -0.281 0.000 0.961 194 D HN -0.595 7.743 8.370 -0.054 0.000 0.460 195 A N -1.341 121.376 122.820 -0.171 0.000 2.014 195 A HA -0.154 nan 4.320 nan 0.000 0.218 195 A C 1.036 178.560 177.584 -0.100 0.000 1.163 195 A CA 2.172 54.109 52.037 -0.166 0.000 0.652 195 A CB -0.435 18.318 19.000 -0.411 0.000 0.808 195 A HN -0.296 7.720 8.150 -0.224 0.000 0.449 196 R N -3.417 117.024 120.500 -0.098 0.000 2.161 196 R HA -0.104 nan 4.340 nan 0.000 0.213 196 R C 1.004 177.282 176.300 -0.037 0.000 1.055 196 R CA 1.793 57.852 56.100 -0.068 0.000 0.996 196 R CB 0.509 30.770 30.300 -0.064 0.000 0.901 196 R HN -0.331 7.761 8.270 -0.114 0.110 0.456 197 G N -2.199 106.589 108.800 -0.020 0.000 2.451 197 G HA2 0.436 nan 3.960 nan 0.000 0.188 197 G HA3 0.436 nan 3.960 nan 0.000 0.188 197 G C -2.022 172.913 174.900 0.058 0.000 1.512 197 G CA 0.430 45.538 45.100 0.013 0.000 0.679 197 G HN -0.259 7.905 8.290 -0.036 0.104 0.640 198 P HA -0.077 nan 4.420 nan 0.000 0.218 198 P C 1.009 178.496 177.300 0.312 0.000 1.149 198 P CA 2.151 65.384 63.100 0.221 0.000 0.817 198 P CB -0.241 31.664 31.700 0.341 0.000 0.785 199 A N -1.644 121.272 122.820 0.161 0.000 1.855 199 A HA -0.047 nan 4.320 nan 0.000 0.215 199 A C -0.956 176.776 177.584 0.247 0.000 1.191 199 A CA 4.754 56.945 52.037 0.257 0.000 0.613 199 A CB -2.634 16.456 19.000 0.151 0.000 0.829 199 A HN 0.446 8.588 8.150 -0.013 0.000 0.442 200 P HA -0.249 nan 4.420 nan 0.000 0.217 200 P C 1.630 178.976 177.300 0.077 0.000 1.150 200 P CA 2.706 65.835 63.100 0.049 0.000 0.832 200 P CB -0.593 31.093 31.700 -0.024 0.000 0.787 201 E N -0.628 119.636 120.200 0.108 0.000 2.058 201 E HA -0.382 nan 4.350 nan 0.000 0.194 201 E C 2.032 178.724 176.600 0.153 0.000 0.997 201 E CA 3.244 59.707 56.400 0.104 0.000 0.801 201 E CB -0.206 29.567 29.700 0.122 0.000 0.746 201 E HN -0.167 8.258 8.360 0.109 0.000 0.450 202 F N 0.483 120.489 119.950 0.094 0.000 2.102 202 F HA -0.344 nan 4.527 nan 0.000 0.298 202 F C 1.495 177.348 175.800 0.088 0.000 1.105 202 F CA 3.445 61.501 58.000 0.093 0.000 1.239 202 F CB 0.186 39.262 39.000 0.127 0.000 0.991 202 F HN -0.154 8.384 8.300 0.397 0.000 0.474 203 L N -1.356 119.953 121.223 0.144 0.000 2.046 203 L HA -0.473 nan 4.340 nan 0.000 0.208 203 L C 2.191 179.076 176.870 0.025 0.000 1.077 203 L CA 3.463 58.329 54.840 0.043 0.000 0.747 203 L CB -0.290 41.833 42.059 0.108 0.000 0.896 203 L HN -0.186 8.224 8.230 0.300 0.000 0.432 204 I N -1.183 119.421 120.570 0.056 0.000 2.226 204 I HA -0.624 nan 4.170 nan 0.000 0.245 204 I C 1.709 177.851 176.117 0.040 0.000 1.100 204 I CA 4.614 65.969 61.300 0.092 0.000 1.374 204 I CB -0.373 37.579 38.000 -0.080 0.000 1.057 204 I HN 0.401 8.638 8.210 0.046 0.000 0.413 205 E N 0.522 120.695 120.200 -0.046 0.000 2.051 205 E HA -0.427 nan 4.350 nan 0.000 0.192 205 E C 2.466 178.991 176.600 -0.125 0.000 0.991 205 E CA 3.650 60.003 56.400 -0.078 0.000 0.799 205 E CB -0.187 29.459 29.700 -0.089 0.000 0.748 205 E HN -0.097 8.236 8.360 -0.045 0.000 0.449 206 K N -1.856 118.393 120.400 -0.252 0.000 2.097 206 K HA -0.208 nan 4.320 nan 0.000 0.205 206 K C 2.831 179.371 176.600 -0.101 0.000 1.050 206 K CA 2.219 58.356 56.287 -0.250 0.000 0.938 206 K CB -0.317 31.923 32.500 -0.433 0.000 0.718 206 K HN -0.182 7.859 8.250 -0.348 0.000 0.442 207 V N 0.296 120.191 119.914 -0.031 0.000 2.307 207 V HA -0.391 nan 4.120 nan 0.000 0.245 207 V C 2.018 178.125 176.094 0.021 0.000 1.045 207 V CA 4.410 66.711 62.300 0.003 0.000 1.024 207 V CB -0.668 31.180 31.823 0.041 0.000 0.651 207 V HN 0.198 8.378 8.190 -0.017 0.000 0.449 208 R N -1.369 119.168 120.500 0.063 0.000 2.152 208 R HA -0.340 nan 4.340 nan 0.000 0.232 208 R C 2.309 178.612 176.300 0.004 0.000 1.117 208 R CA 3.321 59.451 56.100 0.050 0.000 0.981 208 R CB -0.374 29.956 30.300 0.049 0.000 0.870 208 R HN 0.330 8.652 8.270 0.086 0.000 0.451 209 A N -0.882 121.926 122.820 -0.022 0.000 1.972 209 A HA -0.168 nan 4.320 nan 0.000 0.219 209 A C 1.280 178.847 177.584 -0.028 0.000 1.169 209 A CA 2.919 54.936 52.037 -0.032 0.000 0.635 209 A CB -0.292 18.675 19.000 -0.056 0.000 0.810 209 A HN 0.055 8.079 8.150 -0.032 0.107 0.446 210 V N -7.327 112.570 119.914 -0.029 0.000 3.431 210 V HA 0.126 nan 4.120 nan 0.000 0.253 210 V C 1.351 177.431 176.094 -0.024 0.000 1.184 210 V CA 1.062 63.345 62.300 -0.028 0.000 1.104 210 V CB 0.283 32.087 31.823 -0.033 0.000 0.799 210 V HN -0.569 7.495 8.190 -0.031 0.107 0.462 211 R N -0.906 119.582 120.500 -0.020 0.000 2.290 211 R HA 0.208 nan 4.340 nan 0.000 0.197 211 R C 0.903 177.200 176.300 -0.006 0.000 0.913 211 R CA -0.197 55.891 56.100 -0.020 0.000 1.040 211 R CB 0.825 31.105 30.300 -0.032 0.000 0.992 211 R HN 0.353 8.614 8.270 -0.015 0.000 0.500 212 G N 0.830 109.631 108.800 0.001 0.000 2.547 212 G HA2 -0.371 nan 3.960 nan 0.000 0.271 212 G HA3 -0.371 nan 3.960 nan 0.000 0.271 212 G C -2.020 172.893 174.900 0.022 0.000 1.209 212 G CA 0.148 45.252 45.100 0.006 0.000 0.959 212 G HN -0.026 8.135 8.290 -0.001 0.128 0.563 213 S N 0.000 115.711 115.700 0.018 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.216 58.200 0.027 0.000 1.107 213 S CB 0.000 63.224 63.200 0.040 0.000 0.593 213 S HN 0.000 8.316 8.310 0.010 0.000 0.517