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 1xzg_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTEAG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL 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 0.004 0.000 0.893 17 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 17 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 18 T N -3.579 110.978 114.554 0.006 0.000 3.148 18 T HA 0.043 nan 4.350 nan 0.000 0.253 18 T C -0.991 173.725 174.700 0.026 0.000 1.134 18 T CA 0.523 62.632 62.100 0.016 0.000 1.051 18 T CB 0.148 69.026 68.868 0.016 0.000 0.959 18 T HN -0.167 8.076 8.240 0.004 0.000 0.525 19 T N 3.308 117.873 114.554 0.018 0.000 2.812 19 T HA 0.167 nan 4.350 nan 0.000 0.282 19 T C -1.207 173.501 174.700 0.013 0.000 0.990 19 T CA -0.127 61.983 62.100 0.017 0.000 0.960 19 T CB 1.326 70.197 68.868 0.005 0.000 0.948 19 T HN -0.396 7.797 8.240 0.011 0.054 0.438 20 R N 4.320 124.832 120.500 0.019 0.000 2.538 20 R HA 0.221 nan 4.340 nan 0.000 0.292 20 R C -1.834 174.460 176.300 -0.009 0.000 1.008 20 R CA -1.265 54.842 56.100 0.011 0.000 0.896 20 R CB 3.082 33.407 30.300 0.042 0.000 1.187 20 R HN 0.191 8.628 8.270 0.024 -0.152 0.440 21 D N 5.240 125.612 120.400 -0.047 0.000 2.963 21 D HA 0.244 nan 4.640 nan 0.000 0.361 21 D C -0.325 175.880 176.300 -0.158 0.000 1.317 21 D CA -0.082 53.870 54.000 -0.080 0.000 0.832 21 D CB 1.300 42.055 40.800 -0.075 0.000 1.135 21 D HN 0.477 8.815 8.370 -0.053 0.000 0.476 22 D N 1.528 121.826 120.400 -0.170 0.000 2.178 22 D HA -0.189 nan 4.640 nan 0.000 0.202 22 D C 1.590 177.466 176.300 -0.706 0.000 0.974 22 D CA 3.493 57.257 54.000 -0.393 0.000 0.841 22 D CB -0.140 40.499 40.800 -0.268 0.000 0.953 22 D HN 0.143 8.464 8.370 -0.082 0.000 0.478 23 L N -1.461 119.559 121.223 -0.338 0.000 2.044 23 L HA -0.234 nan 4.340 nan 0.000 0.205 23 L C 1.036 177.740 176.870 -0.276 0.000 1.075 23 L CA 3.190 57.880 54.840 -0.250 0.000 0.747 23 L CB -0.179 41.899 42.059 0.031 0.000 0.903 23 L HN -0.366 7.769 8.230 -0.158 0.000 0.435 24 I N -2.572 117.881 120.570 -0.195 0.000 2.315 24 I HA -0.507 nan 4.170 nan 0.000 0.248 24 I C 1.857 177.863 176.117 -0.185 0.000 1.117 24 I CA 3.312 64.525 61.300 -0.144 0.000 1.404 24 I CB -0.319 37.621 38.000 -0.100 0.000 1.071 24 I HN -0.491 7.618 8.210 -0.168 0.000 0.419 25 N N -1.430 117.116 118.700 -0.257 0.000 2.446 25 N HA -0.057 nan 4.740 nan 0.000 0.179 25 N C 0.650 175.970 175.510 -0.317 0.000 1.054 25 N CA 0.796 53.702 53.050 -0.240 0.000 0.905 25 N CB 0.064 38.422 38.487 -0.214 0.000 0.973 25 N HN -0.198 8.015 8.380 -0.278 0.000 0.448 26 G N -0.340 108.107 108.800 -0.588 0.000 2.442 26 G HA2 -0.038 nan 3.960 nan 0.000 0.249 26 G HA3 -0.038 nan 3.960 nan 0.000 0.249 26 G C -1.629 173.160 174.900 -0.185 0.000 1.263 26 G CA -0.700 43.954 45.100 -0.744 0.000 0.846 26 G HN -0.697 7.024 8.290 -0.672 0.165 0.555 27 N N 2.205 120.946 118.700 0.068 0.000 2.470 27 N HA -0.046 nan 4.740 nan 0.000 0.268 27 N C 1.051 176.727 175.510 0.275 0.000 1.136 27 N CA 0.887 54.026 53.050 0.148 0.000 0.961 27 N CB 0.753 39.315 38.487 0.125 0.000 1.067 27 N HN 0.168 8.606 8.380 0.098 0.000 0.468 28 S N 6.309 122.122 115.700 0.187 0.000 2.399 28 S HA -0.253 nan 4.470 nan 0.000 0.231 28 S C 1.102 175.774 174.600 0.121 0.000 1.022 28 S CA 3.103 61.407 58.200 0.174 0.000 0.983 28 S CB 0.132 63.397 63.200 0.108 0.000 0.803 28 S HN 0.777 9.160 8.310 0.123 0.000 0.480 29 A N -0.581 122.298 122.820 0.098 0.000 2.167 29 A HA 0.045 nan 4.320 nan 0.000 0.214 29 A C -0.165 177.456 177.584 0.062 0.000 1.151 29 A CA 1.507 53.583 52.037 0.065 0.000 0.735 29 A CB 0.014 19.045 19.000 0.052 0.000 0.802 29 A HN 0.025 8.223 8.150 0.097 0.011 0.467 30 S N -2.552 113.210 115.700 0.103 0.000 2.204 30 S HA 0.181 nan 4.470 nan 0.000 0.178 30 S C -0.624 174.013 174.600 0.061 0.000 1.493 30 S CA -1.333 56.914 58.200 0.080 0.000 1.266 30 S CB -0.112 63.151 63.200 0.105 0.000 1.232 30 S HN -0.502 7.733 8.310 0.160 0.171 0.406 31 c N 1.802 120.359 118.600 -0.071 0.000 2.657 31 c HA -0.104 nan 4.570 nan 0.000 0.420 31 c C 0.811 174.521 174.090 -0.634 0.000 1.323 31 c CA 1.389 57.463 56.329 -0.424 0.000 1.894 31 c CB 0.058 42.400 42.510 -0.280 0.000 2.681 31 c HN 0.151 8.359 8.230 -0.037 0.000 0.613 32 A N 4.311 126.363 122.820 -1.281 0.000 2.366 32 A HA 0.044 nan 4.320 nan 0.000 0.249 32 A C -0.545 176.713 177.584 -0.543 0.000 1.084 32 A CA -0.180 51.328 52.037 -0.882 0.000 0.794 32 A CB 0.770 19.042 19.000 -1.213 0.000 1.034 32 A HN 0.361 7.038 8.150 -2.455 0.000 0.491 33 D N -0.822 119.362 120.400 -0.359 0.000 2.277 33 D HA -0.005 nan 4.640 nan 0.000 0.208 33 D C -0.516 175.606 176.300 -0.296 0.000 0.962 33 D CA 2.316 56.149 54.000 -0.278 0.000 0.865 33 D CB 0.882 41.549 40.800 -0.222 0.000 0.939 33 D HN -0.146 8.035 8.370 -0.317 0.000 0.510 34 V N -1.557 118.147 119.914 -0.350 0.000 2.588 34 V HA 0.631 nan 4.120 nan 0.000 0.304 34 V C -1.870 174.135 176.094 -0.148 0.000 1.042 34 V CA -0.849 61.264 62.300 -0.312 0.000 0.877 34 V CB 2.828 34.280 31.823 -0.618 0.000 0.996 34 V HN -0.648 7.285 8.190 -0.372 0.034 0.425 35 I N 4.479 125.045 120.570 -0.006 0.000 2.436 35 I HA 0.687 nan 4.170 nan 0.000 0.289 35 I C -2.174 174.090 176.117 0.245 0.000 1.010 35 I CA -1.333 60.054 61.300 0.146 0.000 1.098 35 I CB 3.055 41.147 38.000 0.154 0.000 1.266 35 I HN 0.428 8.634 8.210 -0.007 0.000 0.434 36 F N 8.774 128.792 119.950 0.114 0.000 2.427 36 F HA 0.686 nan 4.527 nan 0.000 0.346 36 F C -2.609 173.258 175.800 0.113 0.000 1.120 36 F CA -2.533 55.543 58.000 0.127 0.000 1.033 36 F CB 2.870 41.956 39.000 0.143 0.000 1.126 36 F HN 0.793 9.323 8.300 0.383 0.000 0.462 37 I N 7.906 128.244 120.570 -0.386 0.000 2.389 37 I HA 0.488 nan 4.170 nan 0.000 0.288 37 I C -2.686 173.065 176.117 -0.610 0.000 0.999 37 I CA -1.102 59.923 61.300 -0.458 0.000 1.129 37 I CB 2.489 40.174 38.000 -0.524 0.000 1.288 37 I HN 0.376 8.443 8.210 -0.238 0.000 0.444 38 Y N 9.131 129.057 120.300 -0.623 0.000 2.391 38 Y HA 0.485 nan 4.550 nan 0.000 0.341 38 Y C -2.950 172.848 175.900 -0.171 0.000 0.965 38 Y CA -2.089 55.734 58.100 -0.461 0.000 1.067 38 Y CB 4.328 42.498 38.460 -0.485 0.000 1.199 38 Y HN 0.448 8.562 8.280 -0.277 0.000 0.450 39 A N 6.345 128.691 122.820 -0.791 0.000 2.303 39 A HA 0.562 nan 4.320 nan 0.000 0.320 39 A C -2.215 175.073 177.584 -0.494 0.000 1.192 39 A CA -2.222 49.541 52.037 -0.458 0.000 0.821 39 A CB 2.206 20.966 19.000 -0.400 0.000 1.188 39 A HN 0.737 8.327 8.150 -0.933 0.000 0.492 40 R N 2.326 122.831 120.500 0.008 0.000 2.652 40 R HA 0.424 nan 4.340 nan 0.000 0.271 40 R C 0.244 176.660 176.300 0.193 0.000 1.129 40 R CA -0.820 55.392 56.100 0.188 0.000 1.200 40 R CB 0.848 31.293 30.300 0.242 0.000 1.146 40 R HN 0.398 8.787 8.270 0.198 0.000 0.581 41 G N -2.986 105.929 108.800 0.193 0.000 2.557 41 G HA2 0.086 nan 3.960 nan 0.000 0.292 41 G HA3 0.086 nan 3.960 nan 0.000 0.292 41 G C -0.769 174.133 174.900 0.003 0.000 1.237 41 G CA -1.640 43.444 45.100 -0.026 0.000 0.978 41 G HN 0.162 9.000 8.290 0.327 -0.352 0.498 42 S N -0.584 115.097 115.700 -0.032 0.000 2.549 42 S HA -0.220 nan 4.470 nan 0.000 0.286 42 S C 0.714 175.307 174.600 -0.012 0.000 1.314 42 S CA 2.136 60.323 58.200 -0.022 0.000 1.062 42 S CB 0.061 63.260 63.200 -0.003 0.000 0.865 42 S HN 0.239 8.500 8.310 -0.082 0.000 0.498 43 T N 2.974 117.503 114.554 -0.043 0.000 7.366 43 T HA -0.328 nan 4.350 nan 0.000 0.298 43 T C 0.031 174.725 174.700 -0.010 0.000 2.046 43 T CA 1.529 63.612 62.100 -0.028 0.000 3.126 43 T CB -1.063 67.805 68.868 -0.001 0.000 2.130 43 T HN 0.665 8.859 8.240 -0.077 0.000 1.215 44 E N 0.869 121.069 120.200 0.000 0.000 2.373 44 E HA 0.028 nan 4.350 nan 0.000 0.263 44 E C -0.976 175.628 176.600 0.007 0.000 1.073 44 E CA -0.232 56.188 56.400 0.034 0.000 0.894 44 E CB 1.452 31.209 29.700 0.095 0.000 1.008 44 E HN -0.738 7.559 8.360 -0.017 0.053 0.420 45 A N 1.755 124.587 122.820 0.019 0.000 2.332 45 A HA 0.086 nan 4.320 nan 0.000 0.258 45 A C 0.235 177.829 177.584 0.017 0.000 1.087 45 A CA 0.041 52.083 52.037 0.008 0.000 0.802 45 A CB 0.919 19.924 19.000 0.009 0.000 1.042 45 A HN 0.229 8.399 8.150 0.034 0.000 0.489 46 G N -1.169 107.634 108.800 0.006 0.000 2.574 46 G HA2 -0.438 nan 3.960 nan 0.000 0.282 46 G HA3 -0.438 nan 3.960 nan 0.000 0.282 46 G C -0.302 174.611 174.900 0.023 0.000 1.257 46 G CA 1.635 46.743 45.100 0.013 0.000 0.956 46 G HN 0.024 8.312 8.290 -0.004 0.000 0.560 47 N N -0.479 118.250 118.700 0.048 0.000 2.177 47 N HA 0.163 nan 4.740 nan 0.000 0.218 47 N C 0.308 175.914 175.510 0.159 0.000 1.182 47 N CA -0.279 52.819 53.050 0.080 0.000 0.882 47 N CB 1.726 40.249 38.487 0.061 0.000 1.052 47 N HN 0.015 8.422 8.380 0.045 0.000 0.519 48 L N -2.376 118.940 121.223 0.156 0.000 2.672 48 L HA 0.233 nan 4.340 nan 0.000 0.236 48 L C 0.121 177.128 176.870 0.229 0.000 1.092 48 L CA -0.043 54.933 54.840 0.226 0.000 0.887 48 L CB 1.017 43.127 42.059 0.084 0.000 1.168 48 L HN -0.030 8.261 8.230 0.102 0.000 0.502 49 G N -1.638 107.251 108.800 0.148 0.000 2.574 49 G HA2 -0.520 nan 3.960 nan 0.000 0.282 49 G HA3 -0.520 nan 3.960 nan 0.000 0.282 49 G C -0.482 174.458 174.900 0.066 0.000 1.257 49 G CA 1.151 46.329 45.100 0.129 0.000 0.956 49 G HN -0.272 8.084 8.290 0.110 0.000 0.560 50 T N -3.228 111.358 114.554 0.053 0.000 3.035 50 T HA 0.057 nan 4.350 nan 0.000 0.259 50 T C 1.407 176.030 174.700 -0.128 0.000 1.078 50 T CA 2.133 64.211 62.100 -0.037 0.000 1.132 50 T CB 0.248 69.089 68.868 -0.045 0.000 0.900 50 T HN -0.279 8.431 8.240 0.113 -0.403 0.480 51 L N -0.399 120.717 121.223 -0.178 0.000 2.357 51 L HA 0.325 nan 4.340 nan 0.000 0.211 51 L C 1.703 178.362 176.870 -0.353 0.000 1.075 51 L CA 0.886 55.526 54.840 -0.334 0.000 0.830 51 L CB 0.051 41.759 42.059 -0.586 0.000 0.996 51 L HN -0.392 7.795 8.230 -0.072 0.000 0.467 52 G N -0.130 108.417 108.800 -0.422 0.000 2.469 52 G HA2 -0.208 nan 3.960 nan 0.000 0.219 52 G HA3 -0.208 nan 3.960 nan 0.000 0.219 52 G C -1.858 172.892 174.900 -0.249 0.000 1.150 52 G CA 3.285 48.002 45.100 -0.638 0.000 0.763 52 G HN -0.270 7.890 8.290 -0.217 0.000 0.561 53 P HA -0.180 nan 4.420 nan 0.000 0.215 53 P C 1.864 179.114 177.300 -0.084 0.000 1.153 53 P CA 3.236 66.290 63.100 -0.076 0.000 0.853 53 P CB -0.301 31.366 31.700 -0.054 0.000 0.788 54 S N -1.205 114.425 115.700 -0.116 0.000 2.368 54 S HA -0.293 nan 4.470 nan 0.000 0.225 54 S C 2.272 176.811 174.600 -0.103 0.000 1.030 54 S CA 3.664 61.800 58.200 -0.107 0.000 0.999 54 S CB -0.394 62.728 63.200 -0.131 0.000 0.844 54 S HN -0.652 7.573 8.310 -0.141 0.000 0.459 55 I N 1.200 121.694 120.570 -0.127 0.000 2.252 55 I HA -0.456 nan 4.170 nan 0.000 0.245 55 I C 1.331 177.368 176.117 -0.134 0.000 1.102 55 I CA 3.646 64.871 61.300 -0.124 0.000 1.385 55 I CB -0.247 37.682 38.000 -0.117 0.000 1.064 55 I HN -0.742 7.369 8.210 -0.166 0.000 0.414 56 A N -0.463 122.311 122.820 -0.077 0.000 1.883 56 A HA -0.415 nan 4.320 nan 0.000 0.217 56 A C 2.066 179.641 177.584 -0.015 0.000 1.186 56 A CA 3.463 55.492 52.037 -0.014 0.000 0.624 56 A CB -0.977 18.055 19.000 0.053 0.000 0.822 56 A HN 0.136 8.243 8.150 -0.071 0.000 0.444 57 S N -1.710 113.973 115.700 -0.028 0.000 2.383 57 S HA -0.446 nan 4.470 nan 0.000 0.229 57 S C 2.137 176.714 174.600 -0.039 0.000 1.030 57 S CA 3.959 62.144 58.200 -0.024 0.000 1.002 57 S CB -0.440 62.741 63.200 -0.032 0.000 0.829 57 S HN 0.007 8.295 8.310 -0.037 0.000 0.467 58 N N 2.052 120.715 118.700 -0.061 0.000 2.300 58 N HA -0.122 nan 4.740 nan 0.000 0.179 58 N C 2.072 177.519 175.510 -0.106 0.000 1.016 58 N CA 2.592 55.594 53.050 -0.080 0.000 0.876 58 N CB -0.059 38.381 38.487 -0.079 0.000 0.979 58 N HN -0.751 7.572 8.380 -0.067 0.017 0.432 59 L N 0.191 121.365 121.223 -0.082 0.000 2.093 59 L HA -0.371 nan 4.340 nan 0.000 0.208 59 L C 1.672 178.560 176.870 0.030 0.000 1.085 59 L CA 3.686 58.509 54.840 -0.029 0.000 0.755 59 L CB -0.313 41.770 42.059 0.040 0.000 0.904 59 L HN -0.031 8.067 8.230 -0.083 0.082 0.435 60 E N -0.349 119.875 120.200 0.041 0.000 2.106 60 E HA -0.401 nan 4.350 nan 0.000 0.192 60 E C 2.880 179.480 176.600 0.000 0.000 0.984 60 E CA 3.359 59.797 56.400 0.063 0.000 0.806 60 E CB -0.354 29.380 29.700 0.056 0.000 0.750 60 E HN 0.133 8.507 8.360 0.024 0.000 0.458 61 S N 0.533 116.203 115.700 -0.050 0.000 2.383 61 S HA -0.319 nan 4.470 nan 0.000 0.229 61 S C 1.503 176.019 174.600 -0.140 0.000 1.030 61 S CA 2.947 61.100 58.200 -0.077 0.000 1.002 61 S CB -0.110 63.040 63.200 -0.082 0.000 0.829 61 S HN -0.183 8.098 8.310 -0.048 0.000 0.467 62 A N -0.292 122.364 122.820 -0.273 0.000 1.898 62 A HA -0.087 nan 4.320 nan 0.000 0.214 62 A C 1.269 178.560 177.584 -0.489 0.000 1.183 62 A CA 2.642 54.382 52.037 -0.494 0.000 0.622 62 A CB 0.278 18.740 19.000 -0.896 0.000 0.824 62 A HN -0.538 7.349 8.150 -0.264 0.105 0.444 63 F N -5.407 114.531 119.950 -0.020 0.000 2.704 63 F HA 0.061 nan 4.527 nan 0.000 0.304 63 F C -0.385 175.409 175.800 -0.011 0.000 1.094 63 F CA -0.995 56.993 58.000 -0.020 0.000 1.275 63 F CB 1.496 40.481 39.000 -0.024 0.000 1.073 63 F HN -0.272 7.903 8.300 -0.209 0.000 0.586 64 G N -0.549 108.323 108.800 0.119 0.000 2.716 64 G HA2 -0.296 nan 3.960 nan 0.000 0.686 64 G HA3 -0.296 nan 3.960 nan 0.000 0.686 64 G C 0.240 175.209 174.900 0.114 0.000 1.337 64 G CA -0.714 44.440 45.100 0.089 0.000 0.829 64 G HN -0.406 7.834 8.290 0.056 0.083 0.599 65 K N 1.068 121.524 120.400 0.092 0.000 2.103 65 K HA -0.262 nan 4.320 nan 0.000 0.207 65 K C 1.384 178.069 176.600 0.142 0.000 1.048 65 K CA 2.575 58.929 56.287 0.112 0.000 0.930 65 K CB -0.209 32.343 32.500 0.088 0.000 0.716 65 K HN 0.482 8.774 8.250 0.070 0.000 0.444 66 D N -4.096 116.371 120.400 0.112 0.000 2.347 66 D HA -0.002 nan 4.640 nan 0.000 0.213 66 D C 0.824 177.149 176.300 0.041 0.000 0.985 66 D CA 1.489 55.555 54.000 0.109 0.000 0.879 66 D CB -0.345 40.502 40.800 0.077 0.000 0.919 66 D HN 0.069 8.481 8.370 0.089 0.012 0.526 67 G N -1.736 107.096 108.800 0.053 0.000 2.744 67 G HA2 -0.001 nan 3.960 nan 0.000 0.211 67 G HA3 -0.001 nan 3.960 nan 0.000 0.211 67 G C -2.061 172.794 174.900 -0.075 0.000 1.146 67 G CA 0.362 45.460 45.100 -0.002 0.000 0.787 67 G HN -0.333 7.814 8.290 0.099 0.203 0.534 68 V N -1.799 118.132 119.914 0.029 0.000 2.760 68 V HA 0.594 nan 4.120 nan 0.000 0.309 68 V C -1.974 174.264 176.094 0.240 0.000 1.077 68 V CA -1.852 60.472 62.300 0.040 0.000 0.910 68 V CB 2.432 34.351 31.823 0.159 0.000 1.008 68 V HN -0.840 7.417 8.190 0.112 0.000 0.424 69 W N 7.214 128.549 121.300 0.058 0.000 2.478 69 W HA 0.400 nan 4.660 nan 0.000 0.318 69 W C -1.146 175.445 176.519 0.120 0.000 1.062 69 W CA -3.949 53.438 57.345 0.069 0.000 1.210 69 W CB 2.013 31.498 29.460 0.043 0.000 1.325 69 W HN 0.491 8.778 8.180 0.179 0.000 0.496 70 I N 3.943 124.705 120.570 0.321 0.000 2.321 70 I HA 0.470 nan 4.170 nan 0.000 0.291 70 I C -1.764 174.445 176.117 0.153 0.000 0.998 70 I CA -2.200 59.271 61.300 0.286 0.000 1.227 70 I CB -0.024 38.123 38.000 0.244 0.000 1.368 70 I HN 0.422 9.150 8.210 0.270 -0.356 0.466 71 Q N 8.177 128.035 119.800 0.097 0.000 2.290 71 Q HA 0.531 nan 4.340 nan 0.000 0.269 71 Q C -1.490 174.492 176.000 -0.031 0.000 1.016 71 Q CA -2.059 53.747 55.803 0.005 0.000 0.754 71 Q CB 3.324 32.047 28.738 -0.024 0.000 1.247 71 Q HN 0.781 9.111 8.270 0.100 0.000 0.451 72 G N 3.557 112.364 108.800 0.012 0.000 2.504 72 G HA2 0.483 nan 3.960 nan 0.000 0.288 72 G HA3 0.483 nan 3.960 nan 0.000 0.288 72 G C -1.782 173.118 174.900 -0.001 0.000 1.182 72 G CA -1.296 43.832 45.100 0.047 0.000 0.894 72 G HN 0.118 8.416 8.290 0.014 0.000 0.521 73 V N 1.492 121.414 119.914 0.013 0.000 2.368 73 V HA 0.141 nan 4.120 nan 0.000 0.266 73 V C -0.616 175.553 176.094 0.125 0.000 1.045 73 V CA 0.231 62.539 62.300 0.013 0.000 0.899 73 V CB -1.157 30.630 31.823 -0.060 0.000 1.006 73 V HN -0.147 8.065 8.190 0.036 0.000 0.470 74 G N 4.035 112.876 108.800 0.067 0.000 3.410 74 G HA2 0.320 nan 3.960 nan 0.000 0.189 74 G HA3 0.320 nan 3.960 nan 0.000 0.189 74 G C -0.552 174.383 174.900 0.059 0.000 1.404 74 G CA -0.491 44.644 45.100 0.058 0.000 0.898 74 G HN -0.286 8.020 8.290 0.025 0.000 0.650 75 G N 1.209 110.023 108.800 0.023 0.000 2.629 75 G HA2 -0.435 nan 3.960 nan 0.000 0.313 75 G HA3 -0.435 nan 3.960 nan 0.000 0.313 75 G C 0.412 175.331 174.900 0.031 0.000 1.217 75 G CA 0.945 46.057 45.100 0.020 0.000 0.994 75 G HN -0.153 8.143 8.290 0.010 0.000 0.549 76 A N 3.250 126.098 122.820 0.046 0.000 2.167 76 A HA -0.041 nan 4.320 nan 0.000 0.214 76 A C -0.125 177.525 177.584 0.109 0.000 1.151 76 A CA 0.625 52.694 52.037 0.055 0.000 0.735 76 A CB 0.355 19.383 19.000 0.046 0.000 0.802 76 A HN -0.329 8.159 8.150 0.044 -0.312 0.467 77 Y N 0.448 120.733 120.300 -0.024 0.000 2.585 77 Y HA -0.091 nan 4.550 nan 0.000 0.354 77 Y C -0.534 175.354 175.900 -0.020 0.000 1.024 77 Y CA -1.710 56.374 58.100 -0.026 0.000 1.321 77 Y CB -0.064 38.373 38.460 -0.038 0.000 1.151 77 Y HN -0.311 8.036 8.280 0.187 0.046 0.525 78 R N 7.702 128.078 120.500 -0.206 0.000 2.280 78 R HA -0.065 nan 4.340 nan 0.000 0.195 78 R C -0.864 175.186 176.300 -0.416 0.000 0.935 78 R CA -0.494 55.452 56.100 -0.255 0.000 1.033 78 R CB -0.196 30.038 30.300 -0.110 0.000 0.964 78 R HN -0.064 8.196 8.270 -0.017 0.000 0.489 79 A N -1.026 121.347 122.820 -0.746 0.000 2.687 79 A HA -0.245 nan 4.320 nan 0.000 0.299 79 A C -0.823 176.647 177.584 -0.189 0.000 1.497 79 A CA 0.445 52.134 52.037 -0.580 0.000 0.751 79 A CB -1.543 17.086 19.000 -0.618 0.000 1.048 79 A HN 0.122 7.713 8.150 -0.853 0.047 0.464 80 T N 0.981 115.478 114.554 -0.094 0.000 2.814 80 T HA 0.058 nan 4.350 nan 0.000 0.297 80 T C 1.099 175.792 174.700 -0.011 0.000 0.956 80 T CA 0.246 62.321 62.100 -0.042 0.000 1.123 80 T CB 0.534 69.389 68.868 -0.021 0.000 0.902 80 T HN -0.061 8.132 8.240 -0.078 0.000 0.528 81 L N 7.926 129.142 121.223 -0.012 0.000 2.043 81 L HA -0.261 nan 4.340 nan 0.000 0.212 81 L C 1.603 178.475 176.870 0.003 0.000 1.075 81 L CA 3.314 58.154 54.840 -0.001 0.000 0.752 81 L CB -0.407 41.651 42.059 -0.001 0.000 0.891 81 L HN 0.655 8.873 8.230 -0.020 0.000 0.432 82 G N -4.510 104.290 108.800 0.001 0.000 2.448 82 G HA2 -0.322 nan 3.960 nan 0.000 0.219 82 G HA3 -0.322 nan 3.960 nan 0.000 0.219 82 G C 1.233 176.137 174.900 0.007 0.000 1.127 82 G CA 1.952 47.053 45.100 0.002 0.000 0.766 82 G HN 0.305 8.573 8.290 -0.002 0.021 0.552 83 D N 1.508 121.917 120.400 0.016 0.000 2.378 83 D HA -0.094 nan 4.640 nan 0.000 0.222 83 D C 2.270 178.584 176.300 0.023 0.000 0.980 83 D CA 2.074 56.089 54.000 0.026 0.000 0.907 83 D CB -0.643 40.186 40.800 0.048 0.000 0.899 83 D HN -0.368 7.870 8.370 0.017 0.141 0.527 84 N N 0.212 118.922 118.700 0.016 0.000 2.289 84 N HA -0.285 nan 4.740 nan 0.000 0.184 84 N C 0.357 175.864 175.510 -0.006 0.000 1.016 84 N CA 2.774 55.827 53.050 0.005 0.000 0.872 84 N CB -0.100 38.383 38.487 -0.007 0.000 0.973 84 N HN -0.233 8.109 8.380 0.015 0.047 0.433 85 A N -3.034 119.783 122.820 -0.005 0.000 2.208 85 A HA 0.026 nan 4.320 nan 0.000 0.209 85 A C 0.230 177.810 177.584 -0.006 0.000 1.161 85 A CA -0.040 51.992 52.037 -0.009 0.000 0.782 85 A CB 0.471 19.466 19.000 -0.008 0.000 0.816 85 A HN -0.575 7.533 8.150 -0.000 0.042 0.477 86 L N -0.929 120.294 121.223 -0.001 0.000 2.464 86 L HA 0.110 nan 4.340 nan 0.000 0.264 86 L C -0.537 176.331 176.870 -0.004 0.000 1.199 86 L CA -1.818 53.022 54.840 -0.000 0.000 0.818 86 L CB -0.817 41.245 42.059 0.006 0.000 1.102 86 L HN -0.632 7.431 8.230 0.003 0.169 0.473 87 P HA -0.278 nan 4.420 nan 0.000 0.217 87 P C 0.786 178.080 177.300 -0.009 0.000 1.158 87 P CA 2.852 65.947 63.100 -0.008 0.000 0.887 87 P CB 0.030 31.727 31.700 -0.005 0.000 0.792 88 R N -6.201 114.296 120.500 -0.006 0.000 2.334 88 R HA 0.016 nan 4.340 nan 0.000 0.220 88 R C 0.382 176.680 176.300 -0.004 0.000 0.917 88 R CA -0.409 55.688 56.100 -0.005 0.000 1.073 88 R CB -0.228 30.070 30.300 -0.003 0.000 1.056 88 R HN 0.076 8.344 8.270 -0.003 0.000 0.506 89 G N -2.076 106.721 108.800 -0.005 0.000 2.143 89 G HA2 -0.259 nan 3.960 nan 0.000 0.249 89 G HA3 -0.259 nan 3.960 nan 0.000 0.249 89 G C -2.007 172.900 174.900 0.012 0.000 0.981 89 G CA 0.247 45.346 45.100 -0.002 0.000 0.665 89 G HN 0.055 8.150 8.290 -0.006 0.192 0.528 90 T N -3.098 111.463 114.554 0.012 0.000 2.661 90 T HA 0.207 nan 4.350 nan 0.000 0.305 90 T C -2.001 172.713 174.700 0.024 0.000 1.441 90 T CA -1.163 60.954 62.100 0.029 0.000 0.999 90 T CB 2.168 71.033 68.868 -0.005 0.000 1.650 90 T HN -0.858 7.333 8.240 0.006 0.052 0.489 91 S N -0.193 115.532 115.700 0.043 0.000 2.672 91 S HA 0.398 nan 4.470 nan 0.000 0.276 91 S C 1.567 176.178 174.600 0.017 0.000 1.207 91 S CA -1.141 57.079 58.200 0.033 0.000 1.002 91 S CB 1.589 64.819 63.200 0.051 0.000 0.998 91 S HN 0.387 8.738 8.310 0.069 0.000 0.542 92 S N 3.432 119.140 115.700 0.013 0.000 2.382 92 S HA -0.285 nan 4.470 nan 0.000 0.228 92 S C 1.604 176.210 174.600 0.010 0.000 1.027 92 S CA 3.516 61.720 58.200 0.007 0.000 0.991 92 S CB -0.345 62.859 63.200 0.007 0.000 0.823 92 S HN 0.634 8.953 8.310 0.015 0.000 0.469 93 A N 1.095 123.927 122.820 0.020 0.000 1.933 93 A HA -0.141 nan 4.320 nan 0.000 0.218 93 A C 1.642 179.244 177.584 0.030 0.000 1.175 93 A CA 2.620 54.672 52.037 0.026 0.000 0.628 93 A CB -1.018 18.002 19.000 0.034 0.000 0.814 93 A HN 0.117 8.281 8.150 0.023 0.000 0.444 94 A N -1.294 121.550 122.820 0.041 0.000 1.898 94 A HA -0.261 nan 4.320 nan 0.000 0.216 94 A C 1.952 179.493 177.584 -0.070 0.000 1.181 94 A CA 2.797 54.844 52.037 0.017 0.000 0.620 94 A CB -0.662 18.357 19.000 0.031 0.000 0.819 94 A HN -0.495 7.685 8.150 0.050 0.000 0.442 95 I N -1.248 119.289 120.570 -0.054 0.000 2.226 95 I HA -0.594 nan 4.170 nan 0.000 0.245 95 I C 1.636 177.742 176.117 -0.019 0.000 1.100 95 I CA 4.116 65.387 61.300 -0.048 0.000 1.374 95 I CB -0.291 37.693 38.000 -0.027 0.000 1.057 95 I HN -0.480 7.710 8.210 -0.033 0.000 0.413 96 R N -0.523 119.973 120.500 -0.006 0.000 2.096 96 R HA -0.448 nan 4.340 nan 0.000 0.235 96 R C 1.967 178.268 176.300 0.001 0.000 1.127 96 R CA 4.044 60.147 56.100 0.005 0.000 0.968 96 R CB -0.294 30.011 30.300 0.008 0.000 0.861 96 R HN -0.151 8.116 8.270 -0.005 0.000 0.440 97 E N -0.315 119.880 120.200 -0.008 0.000 2.051 97 E HA -0.300 nan 4.350 nan 0.000 0.192 97 E C 2.221 178.793 176.600 -0.047 0.000 0.991 97 E CA 2.768 59.159 56.400 -0.015 0.000 0.799 97 E CB -0.450 29.252 29.700 0.004 0.000 0.748 97 E HN -0.464 7.812 8.360 -0.006 0.081 0.449 98 M N 0.012 119.567 119.600 -0.075 0.000 2.200 98 M HA -0.290 nan 4.480 nan 0.000 0.265 98 M C 2.029 178.322 176.300 -0.012 0.000 1.066 98 M CA 3.732 58.959 55.300 -0.123 0.000 1.127 98 M CB 0.067 32.583 32.600 -0.141 0.000 1.379 98 M HN -0.504 7.739 8.290 -0.078 0.000 0.420 99 L N -2.148 119.125 121.223 0.084 0.000 2.042 99 L HA -0.427 nan 4.340 nan 0.000 0.210 99 L C 2.028 178.968 176.870 0.117 0.000 1.076 99 L CA 2.971 57.909 54.840 0.165 0.000 0.749 99 L CB -0.578 41.533 42.059 0.086 0.000 0.893 99 L HN 0.462 8.717 8.230 0.042 0.000 0.432 100 G N -2.170 106.655 108.800 0.043 0.000 2.432 100 G HA2 -0.312 nan 3.960 nan 0.000 0.219 100 G HA3 -0.312 nan 3.960 nan 0.000 0.219 100 G C 1.038 175.943 174.900 0.007 0.000 1.135 100 G CA 2.366 47.481 45.100 0.026 0.000 0.767 100 G HN -0.071 8.229 8.290 0.024 0.005 0.550 101 L N 0.996 122.185 121.223 -0.057 0.000 2.109 101 L HA -0.259 nan 4.340 nan 0.000 0.207 101 L C 1.947 178.756 176.870 -0.100 0.000 1.086 101 L CA 2.295 57.062 54.840 -0.121 0.000 0.760 101 L CB -0.108 41.805 42.059 -0.243 0.000 0.910 101 L HN -0.908 7.153 8.230 -0.076 0.123 0.437 102 F N -0.830 119.114 119.950 -0.010 0.000 2.171 102 F HA -0.463 nan 4.527 nan 0.000 0.300 102 F C 2.394 178.200 175.800 0.010 0.000 1.090 102 F CA 4.383 62.382 58.000 -0.002 0.000 1.293 102 F CB -0.765 38.224 39.000 -0.018 0.000 1.013 102 F HN -0.261 7.995 8.300 -0.073 0.000 0.486 103 Q N -1.460 118.451 119.800 0.185 0.000 2.119 103 Q HA -0.385 nan 4.340 nan 0.000 0.201 103 Q C 2.572 178.622 176.000 0.084 0.000 0.972 103 Q CA 3.500 59.370 55.803 0.112 0.000 0.847 103 Q CB -0.258 28.528 28.738 0.080 0.000 0.903 103 Q HN 0.072 8.453 8.270 0.185 0.000 0.433 104 Q N -0.199 119.640 119.800 0.066 0.000 2.124 104 Q HA -0.360 nan 4.340 nan 0.000 0.202 104 Q C 2.349 178.400 176.000 0.084 0.000 0.977 104 Q CA 3.047 58.884 55.803 0.057 0.000 0.850 104 Q CB -0.194 28.563 28.738 0.032 0.000 0.901 104 Q HN 0.123 8.426 8.270 0.055 0.000 0.429 105 A N -0.735 122.145 122.820 0.100 0.000 1.898 105 A HA -0.321 nan 4.320 nan 0.000 0.216 105 A C 1.979 179.629 177.584 0.110 0.000 1.181 105 A CA 3.053 55.167 52.037 0.129 0.000 0.620 105 A CB -0.788 18.297 19.000 0.141 0.000 0.819 105 A HN 0.160 8.286 8.150 0.089 0.077 0.442 106 N N -3.494 115.269 118.700 0.105 0.000 2.188 106 N HA -0.242 nan 4.740 nan 0.000 0.184 106 N C 1.901 177.447 175.510 0.060 0.000 1.018 106 N CA 2.825 55.922 53.050 0.077 0.000 0.858 106 N CB 0.305 38.838 38.487 0.076 0.000 0.989 106 N HN -0.181 8.274 8.380 0.124 0.000 0.426 107 T N 0.698 115.289 114.554 0.063 0.000 2.770 107 T HA -0.137 nan 4.350 nan 0.000 0.258 107 T C 0.703 175.438 174.700 0.058 0.000 1.039 107 T CA 2.966 65.097 62.100 0.052 0.000 1.143 107 T CB 0.108 69.004 68.868 0.048 0.000 0.866 107 T HN -0.309 7.972 8.240 0.070 0.000 0.428 108 K N -0.358 120.090 120.400 0.080 0.000 2.057 108 K HA -0.173 nan 4.320 nan 0.000 0.207 108 K C -0.320 176.338 176.600 0.096 0.000 1.049 108 K CA 1.855 58.205 56.287 0.106 0.000 0.931 108 K CB 1.094 33.688 32.500 0.157 0.000 0.714 108 K HN -0.087 8.214 8.250 0.086 0.000 0.440 109 c N -1.196 117.449 118.600 0.076 0.000 3.188 109 c HA 0.502 nan 4.570 nan 0.000 0.230 109 c C -1.155 172.937 174.090 0.003 0.000 1.239 109 c CA -3.103 53.235 56.329 0.015 0.000 1.494 109 c CB -1.113 41.370 42.510 -0.046 0.000 1.798 109 c HN -0.080 8.203 8.230 0.088 0.000 0.458 110 P HA -0.144 nan 4.420 nan 0.000 0.222 110 P C -0.272 177.022 177.300 -0.011 0.000 1.147 110 P CA 2.138 65.241 63.100 0.006 0.000 0.790 110 P CB -0.065 31.640 31.700 0.008 0.000 0.780 111 D N -2.629 117.753 120.400 -0.030 0.000 2.349 111 D HA 0.058 nan 4.640 nan 0.000 0.214 111 D C -1.103 175.160 176.300 -0.062 0.000 1.063 111 D CA -0.399 53.576 54.000 -0.041 0.000 0.847 111 D CB -0.545 40.227 40.800 -0.046 0.000 0.933 111 D HN 0.191 8.497 8.370 -0.037 0.042 0.513 112 A N -0.141 122.636 122.820 -0.071 0.000 2.371 112 A HA 0.316 nan 4.320 nan 0.000 0.257 112 A C -0.029 177.519 177.584 -0.061 0.000 1.089 112 A CA -0.157 51.819 52.037 -0.101 0.000 0.794 112 A CB 0.653 19.577 19.000 -0.127 0.000 1.029 112 A HN -0.618 7.441 8.150 -0.055 0.057 0.488 113 T N 3.570 118.074 114.554 -0.083 0.000 2.856 113 T HA 0.287 nan 4.350 nan 0.000 0.292 113 T C -0.740 173.954 174.700 -0.010 0.000 0.980 113 T CA 0.729 62.800 62.100 -0.049 0.000 1.091 113 T CB 0.537 69.354 68.868 -0.084 0.000 0.936 113 T HN 0.337 8.499 8.240 -0.130 0.000 0.503 114 L N 4.349 125.607 121.223 0.059 0.000 2.352 114 L HA 1.045 nan 4.340 nan 0.000 0.269 114 L C -1.353 175.623 176.870 0.177 0.000 1.034 114 L CA -1.183 53.740 54.840 0.138 0.000 0.806 114 L CB 1.824 44.007 42.059 0.207 0.000 1.244 114 L HN 0.259 8.524 8.230 0.058 0.000 0.447 115 I N -6.370 114.363 120.570 0.271 0.000 2.994 115 I HA 0.938 nan 4.170 nan 0.000 0.306 115 I C -2.289 174.111 176.117 0.473 0.000 1.195 115 I CA -1.671 59.840 61.300 0.353 0.000 1.001 115 I CB 3.914 42.120 38.000 0.344 0.000 1.244 115 I HN 0.461 8.848 8.210 0.296 0.000 0.437 116 A N -0.302 122.788 122.820 0.449 0.000 2.594 116 A HA 0.948 nan 4.320 nan 0.000 0.291 116 A C -2.208 175.593 177.584 0.362 0.000 1.105 116 A CA -1.426 50.779 52.037 0.280 0.000 0.694 116 A CB 3.603 22.756 19.000 0.254 0.000 1.291 116 A HN 0.255 8.666 8.150 0.436 0.000 0.410 117 G N -3.438 105.473 108.800 0.186 0.000 2.576 117 G HA2 0.688 nan 3.960 nan 0.000 0.290 117 G HA3 0.688 nan 3.960 nan 0.000 0.290 117 G C -2.737 172.160 174.900 -0.005 0.000 1.442 117 G CA 0.082 45.366 45.100 0.307 0.000 0.792 117 G HN -0.123 8.139 8.290 -0.047 0.000 0.491 118 G N -2.918 105.905 108.800 0.039 0.000 2.632 118 G HA2 0.628 nan 3.960 nan 0.000 0.292 118 G HA3 0.628 nan 3.960 nan 0.000 0.292 118 G C -3.552 171.485 174.900 0.228 0.000 1.465 118 G CA 0.235 45.218 45.100 -0.195 0.000 0.824 118 G HN -0.114 8.300 8.290 0.207 0.000 0.509 119 Y N 2.519 122.839 120.300 0.032 0.000 2.376 119 Y HA 0.696 nan 4.550 nan 0.000 0.340 119 Y C -1.143 174.828 175.900 0.117 0.000 0.965 119 Y CA -3.260 54.934 58.100 0.156 0.000 1.078 119 Y CB 2.707 41.246 38.460 0.132 0.000 1.193 119 Y HN -0.140 8.145 8.280 0.010 0.000 0.452 120 S N 6.611 122.227 115.700 -0.140 0.000 4.114 120 S HA -0.607 nan 4.470 nan 0.000 0.618 120 S C 0.944 175.531 174.600 -0.023 0.000 1.937 120 S CA 2.810 60.911 58.200 -0.165 0.000 4.228 120 S CB -0.586 62.222 63.200 -0.654 0.000 0.216 120 S HN 0.745 9.155 8.310 0.166 0.000 0.528 121 Q N 3.622 123.407 119.800 -0.026 0.000 2.152 121 Q HA -0.288 nan 4.340 nan 0.000 0.206 121 Q C 1.939 177.959 176.000 0.033 0.000 0.985 121 Q CA 2.887 58.718 55.803 0.046 0.000 0.863 121 Q CB -0.221 28.581 28.738 0.108 0.000 0.904 121 Q HN 0.645 8.875 8.270 -0.067 0.000 0.422 122 G N -2.938 105.878 108.800 0.026 0.000 2.448 122 G HA2 -0.275 nan 3.960 nan 0.000 0.219 122 G HA3 -0.275 nan 3.960 nan 0.000 0.219 122 G C 0.332 175.171 174.900 -0.103 0.000 1.127 122 G CA 1.464 46.512 45.100 -0.086 0.000 0.766 122 G HN 0.055 8.368 8.290 0.038 -0.000 0.552 123 A N 1.816 124.638 122.820 0.003 0.000 1.929 123 A HA -0.104 nan 4.320 nan 0.000 0.216 123 A C 1.664 179.299 177.584 0.085 0.000 1.176 123 A CA 2.693 54.746 52.037 0.027 0.000 0.628 123 A CB -0.733 18.351 19.000 0.140 0.000 0.816 123 A HN -0.274 7.663 8.150 0.036 0.235 0.444 124 A N -0.758 122.147 122.820 0.142 0.000 1.930 124 A HA -0.215 nan 4.320 nan 0.000 0.217 124 A C 1.699 179.298 177.584 0.025 0.000 1.175 124 A CA 2.857 54.979 52.037 0.142 0.000 0.627 124 A CB -0.658 18.385 19.000 0.073 0.000 0.815 124 A HN -0.479 7.665 8.150 0.116 0.075 0.443 125 L N -0.968 120.213 121.223 -0.071 0.000 2.046 125 L HA -0.339 nan 4.340 nan 0.000 0.208 125 L C 1.595 178.391 176.870 -0.124 0.000 1.077 125 L CA 2.659 57.402 54.840 -0.161 0.000 0.747 125 L CB -0.772 41.052 42.059 -0.392 0.000 0.896 125 L HN 0.160 8.345 8.230 -0.074 0.000 0.432 126 A N -1.592 121.156 122.820 -0.121 0.000 1.902 126 A HA -0.386 nan 4.320 nan 0.000 0.217 126 A C 1.799 179.335 177.584 -0.081 0.000 1.181 126 A CA 3.224 55.209 52.037 -0.086 0.000 0.623 126 A CB -1.053 17.880 19.000 -0.112 0.000 0.818 126 A HN 0.265 8.225 8.150 -0.138 0.108 0.443 127 A N -2.329 120.452 122.820 -0.065 0.000 1.898 127 A HA -0.266 nan 4.320 nan 0.000 0.216 127 A C 1.891 179.465 177.584 -0.018 0.000 1.181 127 A CA 2.836 54.851 52.037 -0.037 0.000 0.620 127 A CB -0.634 18.437 19.000 0.119 0.000 0.819 127 A HN -0.046 8.078 8.150 -0.045 0.000 0.442 128 A N -1.958 120.858 122.820 -0.005 0.000 1.898 128 A HA -0.289 nan 4.320 nan 0.000 0.216 128 A C 2.188 179.757 177.584 -0.025 0.000 1.181 128 A CA 2.949 54.980 52.037 -0.010 0.000 0.620 128 A CB -0.731 18.261 19.000 -0.013 0.000 0.819 128 A HN 0.175 8.324 8.150 -0.001 0.000 0.442 129 S N -0.015 115.671 115.700 -0.024 0.000 2.356 129 S HA -0.397 nan 4.470 nan 0.000 0.223 129 S C 2.215 176.773 174.600 -0.069 0.000 1.032 129 S CA 3.814 62.017 58.200 0.005 0.000 1.005 129 S CB 0.001 63.265 63.200 0.108 0.000 0.867 129 S HN -0.217 8.076 8.310 -0.030 0.000 0.449 130 I N 1.054 121.537 120.570 -0.145 0.000 2.315 130 I HA -0.505 nan 4.170 nan 0.000 0.248 130 I C 1.317 177.337 176.117 -0.162 0.000 1.117 130 I CA 3.989 65.120 61.300 -0.283 0.000 1.404 130 I CB -0.171 37.583 38.000 -0.409 0.000 1.071 130 I HN -0.089 8.056 8.210 -0.108 0.000 0.419 131 E N 0.485 120.631 120.200 -0.089 0.000 2.085 131 E HA -0.443 nan 4.350 nan 0.000 0.194 131 E C 1.903 178.482 176.600 -0.037 0.000 0.994 131 E CA 3.397 59.774 56.400 -0.038 0.000 0.801 131 E CB -0.117 29.576 29.700 -0.012 0.000 0.743 131 E HN -0.298 8.012 8.360 -0.084 0.000 0.453 132 D N -2.424 117.952 120.400 -0.041 0.000 2.347 132 D HA -0.105 nan 4.640 nan 0.000 0.213 132 D C 0.743 177.021 176.300 -0.037 0.000 0.985 132 D CA 1.040 55.023 54.000 -0.028 0.000 0.879 132 D CB 0.154 40.945 40.800 -0.015 0.000 0.919 132 D HN -0.667 7.585 8.370 -0.046 0.090 0.526 133 L N 0.659 121.838 121.223 -0.073 0.000 2.483 133 L HA -0.159 nan 4.340 nan 0.000 0.276 133 L C -0.708 176.125 176.870 -0.061 0.000 1.213 133 L CA -0.226 54.561 54.840 -0.088 0.000 0.843 133 L CB 0.976 42.911 42.059 -0.207 0.000 1.107 133 L HN -0.692 7.317 8.230 -0.099 0.161 0.487 134 D N 1.262 121.637 120.400 -0.041 0.000 2.488 134 D HA -0.040 nan 4.640 nan 0.000 0.238 134 D C 1.200 177.479 176.300 -0.035 0.000 1.138 134 D CA 0.720 54.705 54.000 -0.026 0.000 0.873 134 D CB 1.081 41.874 40.800 -0.012 0.000 1.183 134 D HN -0.183 8.167 8.370 -0.034 0.000 0.458 135 S N 5.967 121.654 115.700 -0.022 0.000 2.400 135 S HA -0.328 nan 4.470 nan 0.000 0.232 135 S C 1.534 176.125 174.600 -0.015 0.000 1.025 135 S CA 3.002 61.191 58.200 -0.017 0.000 0.993 135 S CB -0.003 63.192 63.200 -0.008 0.000 0.808 135 S HN 0.418 8.718 8.310 -0.016 0.000 0.478 136 A N 1.060 123.873 122.820 -0.012 0.000 2.015 136 A HA -0.133 nan 4.320 nan 0.000 0.219 136 A C 1.091 178.669 177.584 -0.009 0.000 1.163 136 A CA 2.384 54.416 52.037 -0.008 0.000 0.646 136 A CB -0.550 18.448 19.000 -0.003 0.000 0.806 136 A HN -0.371 7.942 8.150 -0.011 -0.169 0.448 137 I N -3.206 117.351 120.570 -0.021 0.000 2.494 137 I HA -0.188 nan 4.170 nan 0.000 0.250 137 I C 2.077 178.150 176.117 -0.073 0.000 1.112 137 I CA 2.338 63.621 61.300 -0.028 0.000 1.438 137 I CB 0.273 38.258 38.000 -0.024 0.000 1.111 137 I HN -0.653 7.411 8.210 -0.026 0.130 0.431 138 R N 1.208 121.645 120.500 -0.104 0.000 2.103 138 R HA -0.417 nan 4.340 nan 0.000 0.242 138 R C 2.203 178.514 176.300 0.018 0.000 1.142 138 R CA 3.879 59.914 56.100 -0.108 0.000 0.960 138 R CB -0.258 30.006 30.300 -0.061 0.000 0.858 138 R HN 0.196 8.412 8.270 -0.091 0.000 0.439 139 D N -1.591 118.819 120.400 0.016 0.000 2.348 139 D HA -0.058 nan 4.640 nan 0.000 0.216 139 D C 1.330 177.646 176.300 0.026 0.000 0.970 139 D CA 2.365 56.381 54.000 0.026 0.000 0.889 139 D CB -0.777 40.024 40.800 0.002 0.000 0.912 139 D HN -0.037 8.325 8.370 -0.004 0.006 0.524 140 K N -1.170 119.244 120.400 0.024 0.000 2.426 140 K HA -0.026 nan 4.320 nan 0.000 0.193 140 K C -0.289 176.349 176.600 0.063 0.000 1.028 140 K CA 0.385 56.691 56.287 0.031 0.000 1.047 140 K CB 0.555 33.073 32.500 0.029 0.000 0.821 140 K HN -0.308 7.772 8.250 0.009 0.175 0.513 141 I N 0.748 121.375 120.570 0.096 0.000 2.294 141 I HA -0.062 nan 4.170 nan 0.000 0.295 141 I C 0.052 176.293 176.117 0.208 0.000 1.098 141 I CA -0.226 61.168 61.300 0.157 0.000 1.277 141 I CB -0.775 37.289 38.000 0.108 0.000 1.434 141 I HN -0.242 7.853 8.210 0.087 0.168 0.498 142 A N 8.957 131.856 122.820 0.131 0.000 2.066 142 A HA -0.025 nan 4.320 nan 0.000 0.218 142 A C -0.591 177.050 177.584 0.093 0.000 1.157 142 A CA 1.406 53.487 52.037 0.074 0.000 0.670 142 A CB 0.301 19.309 19.000 0.014 0.000 0.804 142 A HN 0.512 8.729 8.150 0.112 0.000 0.453 143 G N -5.143 103.778 108.800 0.202 0.000 2.733 143 G HA2 0.097 nan 3.960 nan 0.000 0.297 143 G HA3 0.097 nan 3.960 nan 0.000 0.297 143 G C -2.604 172.532 174.900 0.393 0.000 1.452 143 G CA -0.183 45.076 45.100 0.266 0.000 0.940 143 G HN -0.799 7.602 8.290 0.234 0.029 0.547 144 T N 3.421 118.263 114.554 0.479 0.000 2.886 144 T HA 0.772 nan 4.350 nan 0.000 0.292 144 T C -1.463 173.382 174.700 0.242 0.000 1.012 144 T CA -0.522 61.756 62.100 0.297 0.000 0.982 144 T CB 2.823 71.726 68.868 0.059 0.000 1.018 144 T HN 0.456 9.060 8.240 0.607 0.000 0.451 145 V N 0.823 120.852 119.914 0.192 0.000 2.495 145 V HA 1.100 nan 4.120 nan 0.000 0.298 145 V C -2.042 173.967 176.094 -0.140 0.000 1.031 145 V CA -2.685 59.615 62.300 -0.000 0.000 0.871 145 V CB 1.325 33.195 31.823 0.078 0.000 0.988 145 V HN 0.500 8.857 8.190 0.279 0.000 0.432 146 L N 3.211 124.255 121.223 -0.298 0.000 2.356 146 L HA 0.808 nan 4.340 nan 0.000 0.277 146 L C -1.311 175.419 176.870 -0.234 0.000 0.996 146 L CA -1.221 53.466 54.840 -0.256 0.000 0.822 146 L CB 2.770 44.563 42.059 -0.442 0.000 1.256 146 L HN 0.464 8.498 8.230 -0.327 0.000 0.413 147 F N 0.507 120.499 119.950 0.070 0.000 2.469 147 F HA 0.552 nan 4.527 nan 0.000 0.332 147 F C 0.460 176.180 175.800 -0.134 0.000 1.103 147 F CA -1.611 56.288 58.000 -0.168 0.000 0.979 147 F CB 1.597 40.386 39.000 -0.350 0.000 1.137 147 F HN 0.719 9.211 8.300 0.319 0.000 0.463 148 G N 2.948 111.669 108.800 -0.131 0.000 2.366 148 G HA2 -0.542 nan 3.960 nan 0.000 0.299 148 G HA3 -0.542 nan 3.960 nan 0.000 0.299 148 G C -1.050 174.073 174.900 0.370 0.000 1.020 148 G CA 0.671 45.962 45.100 0.318 0.000 1.026 148 G HN 0.613 8.699 8.290 -0.340 0.000 0.512 149 Y N 1.387 121.767 120.300 0.133 0.000 2.697 149 Y HA -0.148 nan 4.550 nan 0.000 0.349 149 Y C 0.222 176.162 175.900 0.066 0.000 1.120 149 Y CA -2.186 55.960 58.100 0.078 0.000 1.468 149 Y CB -0.050 38.433 38.460 0.038 0.000 1.182 149 Y HN -0.746 7.748 8.280 0.358 0.000 0.525 150 T N 3.888 118.497 114.554 0.091 0.000 3.007 150 T HA -0.181 nan 4.350 nan 0.000 0.270 150 T C 0.020 174.579 174.700 -0.235 0.000 1.107 150 T CA 1.664 63.727 62.100 -0.063 0.000 1.118 150 T CB -0.430 68.427 68.868 -0.018 0.000 0.889 150 T HN 0.081 8.450 8.240 0.215 0.000 0.506 151 K N -1.854 118.211 120.400 -0.559 0.000 2.514 151 K HA 0.243 nan 4.320 nan 0.000 0.207 151 K C -0.212 175.857 176.600 -0.885 0.000 1.035 151 K CA -1.291 54.634 56.287 -0.604 0.000 1.113 151 K CB -0.879 31.364 32.500 -0.427 0.000 0.846 151 K HN -0.378 7.412 8.250 -0.708 0.035 0.491 152 N N 1.623 119.812 118.700 -0.851 0.000 2.069 152 N HA -0.318 nan 4.740 nan 0.000 0.191 152 N C 0.943 176.335 175.510 -0.196 0.000 1.031 152 N CA 4.096 56.870 53.050 -0.459 0.000 0.852 152 N CB -0.009 38.415 38.487 -0.105 0.000 1.018 152 N HN -0.364 7.571 8.380 -0.621 0.073 0.423 153 L N -0.730 120.402 121.223 -0.152 0.000 2.044 153 L HA -0.308 nan 4.340 nan 0.000 0.205 153 L C 1.552 178.372 176.870 -0.083 0.000 1.075 153 L CA 3.323 58.114 54.840 -0.082 0.000 0.747 153 L CB -0.448 41.575 42.059 -0.061 0.000 0.903 153 L HN 0.120 8.253 8.230 -0.163 0.000 0.435 154 Q N -2.320 117.411 119.800 -0.115 0.000 2.124 154 Q HA -0.335 nan 4.340 nan 0.000 0.202 154 Q C 1.313 177.273 176.000 -0.067 0.000 0.977 154 Q CA 3.078 58.829 55.803 -0.086 0.000 0.850 154 Q CB -0.428 28.252 28.738 -0.097 0.000 0.901 154 Q HN 0.105 8.283 8.270 -0.155 0.000 0.429 155 N N -3.596 115.050 118.700 -0.090 0.000 2.270 155 N HA 0.130 nan 4.740 nan 0.000 0.198 155 N C -1.336 174.186 175.510 0.020 0.000 1.117 155 N CA -0.476 52.564 53.050 -0.017 0.000 0.845 155 N CB 0.364 38.869 38.487 0.030 0.000 0.980 155 N HN -0.248 8.015 8.380 -0.167 0.016 0.486 156 R N -2.870 117.628 120.500 -0.004 0.000 3.416 156 R HA -0.398 nan 4.340 nan 0.000 0.263 156 R C 0.318 176.648 176.300 0.050 0.000 1.053 156 R CA 0.356 56.465 56.100 0.016 0.000 0.705 156 R CB -2.927 27.382 30.300 0.015 0.000 1.124 156 R HN -0.042 8.012 8.270 -0.035 0.195 0.444 157 G N -4.383 104.471 108.800 0.090 0.000 2.155 157 G HA2 -0.415 nan 3.960 nan 0.000 0.257 157 G HA3 -0.415 nan 3.960 nan 0.000 0.257 157 G C -0.607 174.400 174.900 0.178 0.000 0.983 157 G CA 0.418 45.611 45.100 0.156 0.000 0.676 157 G HN 0.481 8.697 8.290 0.050 0.104 0.528 158 R N -1.716 118.901 120.500 0.195 0.000 2.902 158 R HA 0.382 nan 4.340 nan 0.000 0.258 158 R C -1.506 174.912 176.300 0.197 0.000 1.071 158 R CA -2.752 53.437 56.100 0.150 0.000 1.024 158 R CB 2.527 32.886 30.300 0.099 0.000 1.184 158 R HN -0.503 7.732 8.270 0.187 0.147 0.492 159 I N 1.986 122.643 120.570 0.145 0.000 2.336 159 I HA 0.304 nan 4.170 nan 0.000 0.292 159 I C -1.969 174.223 176.117 0.125 0.000 0.991 159 I CA -3.393 57.978 61.300 0.118 0.000 1.227 159 I CB 1.119 39.139 38.000 0.033 0.000 1.366 159 I HN 0.465 8.768 8.210 0.155 0.000 0.466 160 P HA -0.136 nan 4.420 nan 0.000 0.262 160 P C -1.536 175.810 177.300 0.076 0.000 1.182 160 P CA 1.012 64.153 63.100 0.070 0.000 0.761 160 P CB 0.162 31.890 31.700 0.047 0.000 0.795 161 N N -3.794 114.949 118.700 0.071 0.000 2.828 161 N HA -0.449 nan 4.740 nan 0.000 0.248 161 N C -1.971 173.617 175.510 0.129 0.000 1.044 161 N CA 1.341 54.433 53.050 0.069 0.000 0.851 161 N CB -1.397 37.118 38.487 0.046 0.000 1.136 161 N HN 0.275 8.689 8.380 0.057 0.000 0.572 162 Y N 0.410 120.699 120.300 -0.019 0.000 2.425 162 Y HA 0.319 nan 4.550 nan 0.000 0.344 162 Y C -2.707 173.188 175.900 -0.009 0.000 0.969 162 Y CA -2.731 55.356 58.100 -0.022 0.000 1.052 162 Y CB 2.841 41.282 38.460 -0.032 0.000 1.215 162 Y HN -0.652 7.700 8.280 0.182 0.037 0.451 163 P HA 0.037 nan 4.420 nan 0.000 0.271 163 P C -0.422 176.758 177.300 -0.200 0.000 1.218 163 P CA -0.379 62.553 63.100 -0.280 0.000 0.780 163 P CB 0.981 32.505 31.700 -0.295 0.000 0.901 164 A N 3.513 126.287 122.820 -0.078 0.000 1.972 164 A HA -0.240 nan 4.320 nan 0.000 0.219 164 A C 1.860 179.435 177.584 -0.014 0.000 1.169 164 A CA 2.866 54.887 52.037 -0.027 0.000 0.635 164 A CB -0.730 18.261 19.000 -0.015 0.000 0.810 164 A HN 0.435 8.545 8.150 -0.066 0.000 0.446 165 D N -4.747 115.635 120.400 -0.030 0.000 2.312 165 D HA -0.219 nan 4.640 nan 0.000 0.211 165 D C 1.309 177.669 176.300 0.099 0.000 0.964 165 D CA 2.334 56.350 54.000 0.026 0.000 0.877 165 D CB -0.867 39.928 40.800 -0.008 0.000 0.924 165 D HN 0.430 8.753 8.370 -0.061 0.011 0.515 166 R N -2.445 118.066 120.500 0.017 0.000 2.334 166 R HA 0.200 nan 4.340 nan 0.000 0.216 166 R C -0.924 175.614 176.300 0.397 0.000 0.905 166 R CA -0.265 55.900 56.100 0.109 0.000 1.064 166 R CB 0.707 30.875 30.300 -0.220 0.000 1.046 166 R HN -0.652 7.397 8.270 -0.106 0.157 0.508 167 T N 0.994 115.710 114.554 0.269 0.000 2.823 167 T HA 0.499 nan 4.350 nan 0.000 0.279 167 T C -1.545 173.036 174.700 -0.197 0.000 0.998 167 T CA -0.580 61.617 62.100 0.162 0.000 0.994 167 T CB 1.487 70.419 68.868 0.107 0.000 0.960 167 T HN -0.568 7.587 8.240 0.156 0.178 0.448 168 K N 5.989 126.099 120.400 -0.484 0.000 2.471 168 K HA 0.357 nan 4.320 nan 0.000 0.252 168 K C -2.120 174.086 176.600 -0.658 0.000 0.938 168 K CA -0.918 54.868 56.287 -0.835 0.000 0.796 168 K CB 3.300 34.883 32.500 -1.529 0.000 1.161 168 K HN 0.462 8.537 8.250 -0.293 0.000 0.425 169 V N 5.507 125.071 119.914 -0.584 0.000 2.435 169 V HA 0.636 nan 4.120 nan 0.000 0.290 169 V C -0.623 175.159 176.094 -0.521 0.000 1.030 169 V CA -0.969 61.091 62.300 -0.399 0.000 0.881 169 V CB 1.208 32.948 31.823 -0.139 0.000 0.983 169 V HN 0.126 7.957 8.190 -0.598 0.000 0.445 170 F N 6.710 126.576 119.950 -0.140 0.000 2.347 170 F HA 0.316 nan 4.527 nan 0.000 0.366 170 F C -1.598 174.308 175.800 0.177 0.000 1.107 170 F CA -1.525 56.495 58.000 0.033 0.000 1.058 170 F CB 1.900 40.942 39.000 0.069 0.000 1.236 170 F HN 0.863 9.140 8.300 -0.039 0.000 0.456 171 c N 5.582 124.411 118.600 0.382 0.000 2.407 171 c HA 0.332 nan 4.570 nan 0.000 0.328 171 c C -0.998 173.318 174.090 0.376 0.000 1.137 171 c CA -1.569 55.004 56.329 0.408 0.000 1.390 171 c CB 0.934 43.590 42.510 0.244 0.000 1.989 171 c HN 0.653 9.038 8.230 0.257 0.000 0.432 172 N N 6.942 125.905 118.700 0.438 0.000 2.508 172 N HA 0.035 nan 4.740 nan 0.000 0.264 172 N C 0.303 175.902 175.510 0.148 0.000 1.216 172 N CA 0.067 53.238 53.050 0.201 0.000 0.943 172 N CB 1.268 39.758 38.487 0.005 0.000 1.113 172 N HN 0.337 9.132 8.380 0.692 0.000 0.447 173 T N 1.454 116.066 114.554 0.096 0.000 2.902 173 T HA -0.112 nan 4.350 nan 0.000 0.301 173 T C 0.997 175.735 174.700 0.064 0.000 1.012 173 T CA 2.388 64.532 62.100 0.073 0.000 1.151 173 T CB -0.006 68.893 68.868 0.052 0.000 0.946 173 T HN 0.381 8.673 8.240 0.087 0.000 0.542 174 G N 6.833 115.672 108.800 0.064 0.000 2.176 174 G HA2 -0.360 nan 3.960 nan 0.000 0.253 174 G HA3 -0.360 nan 3.960 nan 0.000 0.253 174 G C -1.223 173.724 174.900 0.078 0.000 0.979 174 G CA -0.264 44.870 45.100 0.056 0.000 0.641 174 G HN 0.365 8.694 8.290 0.065 0.000 0.530 175 D N 1.404 121.875 120.400 0.119 0.000 2.393 175 D HA 0.160 nan 4.640 nan 0.000 0.232 175 D C 0.799 177.168 176.300 0.115 0.000 1.192 175 D CA -1.452 52.651 54.000 0.171 0.000 0.882 175 D CB -0.218 40.776 40.800 0.324 0.000 1.038 175 D HN -0.397 7.988 8.370 0.125 0.060 0.499 176 L N 5.424 126.682 121.223 0.058 0.000 2.265 176 L HA -0.279 nan 4.340 nan 0.000 0.215 176 L C 1.323 178.188 176.870 -0.008 0.000 1.117 176 L CA 2.296 57.147 54.840 0.018 0.000 0.782 176 L CB -0.269 41.790 42.059 -0.001 0.000 0.914 176 L HN 0.047 8.311 8.230 0.058 0.000 0.441 177 V N -5.239 114.654 119.914 -0.035 0.000 2.970 177 V HA -0.146 nan 4.120 nan 0.000 0.260 177 V C 1.716 177.806 176.094 -0.006 0.000 1.100 177 V CA 2.484 64.747 62.300 -0.062 0.000 1.122 177 V CB -1.372 30.358 31.823 -0.155 0.000 0.721 177 V HN -0.454 7.886 8.190 -0.045 -0.177 0.483 178 c N -1.007 117.627 118.600 0.057 0.000 2.562 178 c HA 0.009 nan 4.570 nan 0.000 0.266 178 c C 0.408 174.508 174.090 0.017 0.000 1.382 178 c CA 1.286 57.651 56.329 0.060 0.000 1.742 178 c CB -1.347 41.246 42.510 0.138 0.000 1.812 178 c HN -0.246 7.894 8.230 0.088 0.143 0.559 179 T N 0.019 114.578 114.554 0.008 0.000 3.228 179 T HA 0.192 nan 4.350 nan 0.000 0.278 179 T C 0.413 175.102 174.700 -0.019 0.000 1.014 179 T CA -0.269 61.830 62.100 -0.001 0.000 0.904 179 T CB -0.006 68.873 68.868 0.019 0.000 1.110 179 T HN -0.430 7.629 8.240 0.010 0.187 0.541 180 G N 0.709 109.486 108.800 -0.038 0.000 2.176 180 G HA2 -0.330 nan 3.960 nan 0.000 0.232 180 G HA3 -0.330 nan 3.960 nan 0.000 0.232 180 G C -0.874 174.001 174.900 -0.041 0.000 0.986 180 G CA -0.105 44.967 45.100 -0.046 0.000 0.643 180 G HN -0.396 7.805 8.290 -0.045 0.062 0.522 181 S N 0.194 115.871 115.700 -0.038 0.000 2.722 181 S HA 0.258 nan 4.470 nan 0.000 0.292 181 S C 0.164 174.731 174.600 -0.055 0.000 1.135 181 S CA -1.506 56.671 58.200 -0.038 0.000 1.003 181 S CB 1.496 64.678 63.200 -0.028 0.000 1.067 181 S HN -0.457 7.832 8.310 -0.035 0.000 0.546 182 L N 0.891 122.083 121.223 -0.052 0.000 3.110 182 L HA 0.249 nan 4.340 nan 0.000 0.266 182 L C -0.706 176.123 176.870 -0.068 0.000 1.257 182 L CA -0.712 54.088 54.840 -0.067 0.000 1.038 182 L CB 0.046 42.075 42.059 -0.049 0.000 1.395 182 L HN 0.218 8.423 8.230 -0.041 0.000 0.566 183 I N 1.238 121.772 120.570 -0.060 0.000 2.428 183 I HA -0.029 nan 4.170 nan 0.000 0.289 183 I C -0.499 175.578 176.117 -0.067 0.000 1.019 183 I CA -1.252 60.021 61.300 -0.044 0.000 1.351 183 I CB 0.351 38.337 38.000 -0.022 0.000 1.412 183 I HN -0.496 7.617 8.210 -0.056 0.064 0.513 184 V N 6.942 126.831 119.914 -0.041 0.000 2.364 184 V HA 0.085 nan 4.120 nan 0.000 0.272 184 V C -1.110 175.010 176.094 0.043 0.000 1.036 184 V CA -0.113 62.179 62.300 -0.013 0.000 0.880 184 V CB 0.065 31.917 31.823 0.048 0.000 0.991 184 V HN 0.290 8.467 8.190 -0.021 0.000 0.460 185 A N 7.592 130.455 122.820 0.070 0.000 2.346 185 A HA 0.412 nan 4.320 nan 0.000 0.313 185 A C -0.236 177.412 177.584 0.106 0.000 1.140 185 A CA -1.196 50.884 52.037 0.072 0.000 0.826 185 A CB 2.016 21.049 19.000 0.055 0.000 1.332 185 A HN 0.030 8.234 8.150 0.090 0.000 0.457 186 A N -0.877 121.986 122.820 0.071 0.000 1.948 186 A HA -0.156 nan 4.320 nan 0.000 0.220 186 A C -0.566 177.049 177.584 0.053 0.000 1.177 186 A CA 3.939 56.012 52.037 0.060 0.000 0.636 186 A CB -2.310 16.708 19.000 0.030 0.000 0.815 186 A HN 0.715 8.897 8.150 0.053 0.000 0.449 187 P HA -0.195 nan 4.420 nan 0.000 0.222 187 P C 1.275 178.586 177.300 0.019 0.000 1.147 187 P CA 2.361 65.460 63.100 -0.001 0.000 0.790 187 P CB -0.341 31.375 31.700 0.026 0.000 0.780 188 H N -0.563 118.561 119.070 0.090 0.000 2.491 188 H HA -0.148 nan 4.556 nan 0.000 0.290 188 H C 0.737 176.262 175.328 0.328 0.000 1.050 188 H CA 2.925 59.145 56.048 0.288 0.000 1.309 188 H CB 0.164 30.080 29.762 0.255 0.000 1.392 188 H HN -0.177 8.215 8.280 0.260 0.044 0.554 189 L N -3.713 117.584 121.223 0.123 0.000 2.741 189 L HA 0.191 nan 4.340 nan 0.000 0.237 189 L C -0.497 176.326 176.870 -0.078 0.000 1.178 189 L CA -1.064 53.811 54.840 0.058 0.000 0.973 189 L CB -0.694 41.414 42.059 0.081 0.000 1.255 189 L HN -0.424 7.712 8.230 0.111 0.160 0.498 190 A N -1.485 121.192 122.820 -0.239 0.000 2.911 190 A HA 0.334 nan 4.320 nan 0.000 0.304 190 A C -0.348 176.976 177.584 -0.433 0.000 1.144 190 A CA 0.050 51.915 52.037 -0.288 0.000 0.988 190 A CB 0.085 18.938 19.000 -0.245 0.000 1.141 190 A HN -0.832 7.036 8.150 -0.339 0.079 0.552 191 Y N -2.604 117.593 120.300 -0.171 0.000 2.468 191 Y HA 0.023 nan 4.550 nan 0.000 0.268 191 Y C 1.172 176.889 175.900 -0.305 0.000 1.177 191 Y CA -0.542 57.429 58.100 -0.214 0.000 1.265 191 Y CB -0.094 38.176 38.460 -0.316 0.000 1.103 191 Y HN -0.084 8.088 8.280 -0.181 0.000 0.522 192 G N 1.231 109.931 108.800 -0.167 0.000 2.529 192 G HA2 -0.344 nan 3.960 nan 0.000 0.219 192 G HA3 -0.344 nan 3.960 nan 0.000 0.219 192 G C -1.246 173.573 174.900 -0.134 0.000 1.177 192 G CA 2.497 47.494 45.100 -0.172 0.000 0.773 192 G HN 0.624 8.757 8.290 -0.167 0.057 0.573 193 P HA -0.206 nan 4.420 nan 0.000 0.216 193 P C 1.143 178.406 177.300 -0.062 0.000 1.153 193 P CA 2.806 65.870 63.100 -0.061 0.000 0.858 193 P CB -0.291 31.387 31.700 -0.036 0.000 0.789 194 D N -2.596 117.759 120.400 -0.075 0.000 2.144 194 D HA -0.237 nan 4.640 nan 0.000 0.200 194 D C 1.781 177.987 176.300 -0.156 0.000 0.978 194 D CA 3.125 57.023 54.000 -0.170 0.000 0.833 194 D CB -0.709 39.910 40.800 -0.301 0.000 0.961 194 D HN -0.659 7.681 8.370 -0.050 0.000 0.470 195 A N -1.210 121.513 122.820 -0.162 0.000 2.015 195 A HA -0.166 nan 4.320 nan 0.000 0.219 195 A C 1.017 178.543 177.584 -0.098 0.000 1.163 195 A CA 2.208 54.148 52.037 -0.160 0.000 0.646 195 A CB -0.442 18.315 19.000 -0.405 0.000 0.806 195 A HN -0.335 7.686 8.150 -0.215 0.000 0.448 196 R N -3.525 116.918 120.500 -0.094 0.000 2.200 196 R HA -0.081 nan 4.340 nan 0.000 0.208 196 R C 0.830 177.108 176.300 -0.037 0.000 1.033 196 R CA 1.672 57.732 56.100 -0.066 0.000 1.000 196 R CB 0.519 30.781 30.300 -0.063 0.000 0.906 196 R HN -0.440 7.647 8.270 -0.108 0.118 0.462 197 G N -2.096 106.692 108.800 -0.020 0.000 2.467 197 G HA2 0.435 nan 3.960 nan 0.000 0.178 197 G HA3 0.435 nan 3.960 nan 0.000 0.178 197 G C -2.049 172.885 174.900 0.056 0.000 1.461 197 G CA 0.450 45.557 45.100 0.012 0.000 0.675 197 G HN -0.402 7.760 8.290 -0.035 0.107 0.659 198 P HA -0.054 nan 4.420 nan 0.000 0.219 198 P C 0.925 178.408 177.300 0.304 0.000 1.150 198 P CA 2.092 65.320 63.100 0.213 0.000 0.814 198 P CB -0.223 31.670 31.700 0.323 0.000 0.787 199 A N -1.503 121.412 122.820 0.160 0.000 1.854 199 A HA -0.028 nan 4.320 nan 0.000 0.214 199 A C -0.984 176.743 177.584 0.238 0.000 1.192 199 A CA 4.694 56.880 52.037 0.249 0.000 0.611 199 A CB -2.616 16.470 19.000 0.144 0.000 0.832 199 A HN 0.333 8.459 8.150 -0.008 0.019 0.442 200 P HA -0.249 nan 4.420 nan 0.000 0.217 200 P C 1.613 178.956 177.300 0.071 0.000 1.150 200 P CA 2.686 65.814 63.100 0.047 0.000 0.832 200 P CB -0.579 31.106 31.700 -0.026 0.000 0.787 201 E N -0.667 119.594 120.200 0.102 0.000 2.058 201 E HA -0.377 nan 4.350 nan 0.000 0.194 201 E C 2.030 178.718 176.600 0.147 0.000 0.997 201 E CA 3.223 59.682 56.400 0.098 0.000 0.801 201 E CB -0.203 29.566 29.700 0.115 0.000 0.746 201 E HN -0.206 8.216 8.360 0.104 0.000 0.450 202 F N 0.460 120.462 119.950 0.087 0.000 2.102 202 F HA -0.339 nan 4.527 nan 0.000 0.298 202 F C 1.494 177.344 175.800 0.083 0.000 1.105 202 F CA 3.413 61.465 58.000 0.086 0.000 1.239 202 F CB 0.206 39.276 39.000 0.116 0.000 0.991 202 F HN -0.264 8.270 8.300 0.391 0.000 0.474 203 L N -1.324 119.977 121.223 0.131 0.000 2.046 203 L HA -0.491 nan 4.340 nan 0.000 0.208 203 L C 2.171 179.052 176.870 0.019 0.000 1.077 203 L CA 3.509 58.368 54.840 0.033 0.000 0.747 203 L CB -0.316 41.803 42.059 0.101 0.000 0.896 203 L HN -0.360 8.049 8.230 0.300 0.000 0.432 204 I N -1.495 119.103 120.570 0.045 0.000 2.226 204 I HA -0.614 nan 4.170 nan 0.000 0.245 204 I C 1.747 177.881 176.117 0.028 0.000 1.100 204 I CA 4.569 65.913 61.300 0.073 0.000 1.374 204 I CB -0.374 37.568 38.000 -0.096 0.000 1.057 204 I HN 0.327 8.558 8.210 0.035 0.000 0.413 205 E N 0.460 120.629 120.200 -0.052 0.000 2.077 205 E HA -0.408 nan 4.350 nan 0.000 0.193 205 E C 2.465 178.989 176.600 -0.125 0.000 0.989 205 E CA 3.600 59.952 56.400 -0.079 0.000 0.800 205 E CB -0.192 29.456 29.700 -0.087 0.000 0.746 205 E HN -0.223 8.105 8.360 -0.053 0.000 0.452 206 K N -1.752 118.501 120.400 -0.246 0.000 2.155 206 K HA -0.173 nan 4.320 nan 0.000 0.203 206 K C 2.804 179.346 176.600 -0.098 0.000 1.052 206 K CA 2.081 58.222 56.287 -0.243 0.000 0.948 206 K CB -0.278 31.965 32.500 -0.429 0.000 0.728 206 K HN -0.246 7.804 8.250 -0.333 0.000 0.448 207 V N 0.333 120.231 119.914 -0.026 0.000 2.307 207 V HA -0.381 nan 4.120 nan 0.000 0.245 207 V C 1.997 178.108 176.094 0.028 0.000 1.045 207 V CA 4.386 66.692 62.300 0.010 0.000 1.024 207 V CB -0.643 31.214 31.823 0.058 0.000 0.651 207 V HN 0.115 8.299 8.190 -0.011 0.000 0.449 208 R N -1.302 119.237 120.500 0.065 0.000 2.120 208 R HA -0.341 nan 4.340 nan 0.000 0.234 208 R C 2.298 178.601 176.300 0.005 0.000 1.123 208 R CA 3.339 59.469 56.100 0.049 0.000 0.975 208 R CB -0.354 29.973 30.300 0.046 0.000 0.866 208 R HN 0.244 8.566 8.270 0.088 0.000 0.446 209 A N -0.871 121.937 122.820 -0.020 0.000 1.972 209 A HA -0.174 nan 4.320 nan 0.000 0.219 209 A C 1.280 178.848 177.584 -0.027 0.000 1.169 209 A CA 2.930 54.949 52.037 -0.031 0.000 0.635 209 A CB -0.282 18.687 19.000 -0.053 0.000 0.810 209 A HN 0.023 8.140 8.150 -0.031 0.015 0.446 210 V N -7.523 112.374 119.914 -0.027 0.000 3.431 210 V HA 0.135 nan 4.120 nan 0.000 0.253 210 V C 1.337 177.417 176.094 -0.022 0.000 1.184 210 V CA 0.988 63.272 62.300 -0.026 0.000 1.104 210 V CB 0.229 32.034 31.823 -0.030 0.000 0.799 210 V HN -0.598 7.564 8.190 -0.029 0.011 0.462 211 R N -1.109 119.381 120.500 -0.018 0.000 2.290 211 R HA 0.117 nan 4.340 nan 0.000 0.197 211 R C 0.915 177.212 176.300 -0.005 0.000 0.913 211 R CA 0.026 56.115 56.100 -0.018 0.000 1.040 211 R CB 1.016 31.300 30.300 -0.028 0.000 0.992 211 R HN 0.170 8.432 8.270 -0.013 0.000 0.500 212 G N 0.145 108.946 108.800 0.002 0.000 2.528 212 G HA2 -0.309 nan 3.960 nan 0.000 0.262 212 G HA3 -0.309 nan 3.960 nan 0.000 0.262 212 G C -2.127 172.785 174.900 0.021 0.000 1.200 212 G CA 0.212 45.315 45.100 0.006 0.000 0.951 212 G HN 0.148 8.350 8.290 0.000 0.088 0.566 213 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 63.221 63.200 0.035 0.000 0.593 213 S HN 0.000 8.316 8.310 0.010 0.000 0.517