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 2j1g_1_F DATA FIRST_RESID 72 DATA SEQUENCE PCLTGPRTcK DLLDRGHFLS GWHTIYLPDC RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.001 177.300 -0.498 0.000 1.155 72 P CA 0.000 62.842 63.100 -0.430 0.000 0.800 72 P CB 0.000 31.139 31.700 -0.934 0.000 0.726 73 C N -1.751 117.034 119.300 -0.858 0.000 0.169 73 C HA -0.233 4.227 4.460 0.000 0.000 0.017 73 C C 1.728 176.544 174.990 -0.291 0.000 0.171 73 C CA 0.663 59.398 59.018 -0.471 0.000 0.499 73 C CB -1.848 25.604 27.740 -0.481 0.000 3.212 73 C HN 0.633 nan 8.230 nan 0.000 1.118 74 L N 0.738 121.860 121.223 -0.170 0.000 2.610 74 L HA 0.079 4.419 4.340 0.000 0.000 0.232 74 L C 2.002 178.820 176.870 -0.087 0.000 1.149 74 L CA 1.801 56.583 54.840 -0.098 0.000 0.872 74 L CB -0.433 41.584 42.059 -0.069 0.000 0.992 74 L HN 0.823 nan 8.230 nan 0.000 0.447 75 T N -1.405 113.079 114.554 -0.116 0.000 2.975 75 T HA 0.222 4.572 4.350 0.000 0.000 0.257 75 T C 0.864 175.517 174.700 -0.078 0.000 1.003 75 T CA 0.174 62.224 62.100 -0.083 0.000 0.932 75 T CB 0.224 69.047 68.868 -0.075 0.000 1.087 75 T HN 0.320 nan 8.240 nan 0.000 0.512 76 G N 2.543 111.269 108.800 -0.123 0.000 2.528 76 G HA2 0.570 4.530 3.960 0.000 0.000 0.289 76 G HA3 0.570 4.530 3.960 0.000 0.000 0.289 76 G C -2.723 172.203 174.900 0.042 0.000 1.192 76 G CA -1.300 43.772 45.100 -0.047 0.000 0.921 76 G HN 0.155 nan 8.290 nan 0.000 0.512 77 P HA 0.164 nan 4.420 nan 0.000 0.267 77 P C -0.071 177.278 177.300 0.082 0.000 1.205 77 P CA -0.248 62.875 63.100 0.038 0.000 0.765 77 P CB 1.382 33.066 31.700 -0.026 0.000 0.828 78 R N 0.987 121.503 120.500 0.028 0.000 2.308 78 R HA 0.171 4.511 4.340 0.000 0.000 0.202 78 R C 1.044 177.336 176.300 -0.013 0.000 0.898 78 R CA 0.548 56.667 56.100 0.033 0.000 1.046 78 R CB -0.404 29.906 30.300 0.017 0.000 1.026 78 R HN 0.634 nan 8.270 nan 0.000 0.512 79 T N -5.015 109.510 114.554 -0.047 0.000 2.792 79 T HA 0.186 4.537 4.350 0.000 0.000 0.303 79 T C 0.981 175.612 174.700 -0.116 0.000 1.310 79 T CA -0.750 61.307 62.100 -0.072 0.000 1.007 79 T CB 1.391 70.215 68.868 -0.074 0.000 1.335 79 T HN -0.033 nan 8.240 nan 0.000 0.504 80 c N 0.590 119.115 118.600 -0.125 0.000 2.422 80 c HA 0.057 4.627 4.570 0.000 0.000 0.279 80 c C 2.664 176.640 174.090 -0.189 0.000 1.305 80 c CA 1.008 57.233 56.329 -0.173 0.000 1.757 80 c CB -1.213 41.219 42.510 -0.129 0.000 1.962 80 c HN 1.053 nan 8.230 nan 0.000 0.499 81 K N 1.736 122.032 120.400 -0.173 0.000 2.063 81 K HA -0.133 4.188 4.320 0.000 0.000 0.208 81 K C 1.432 177.941 176.600 -0.152 0.000 1.048 81 K CA 1.821 58.000 56.287 -0.180 0.000 0.928 81 K CB -0.569 31.820 32.500 -0.186 0.000 0.713 81 K HN 0.372 nan 8.250 nan 0.000 0.442 82 D N 0.248 120.569 120.400 -0.133 0.000 2.123 82 D HA -0.167 4.473 4.640 0.000 0.000 0.196 82 D C 1.916 178.134 176.300 -0.135 0.000 0.992 82 D CA 1.172 55.105 54.000 -0.111 0.000 0.833 82 D CB -0.151 40.598 40.800 -0.085 0.000 0.954 82 D HN 0.212 nan 8.370 nan 0.000 0.455 83 L N -0.007 121.089 121.223 -0.210 0.000 2.046 83 L HA -0.160 4.180 4.340 0.000 0.000 0.208 83 L C 2.394 179.144 176.870 -0.199 0.000 1.077 83 L CA 0.434 55.083 54.840 -0.318 0.000 0.747 83 L CB -0.321 41.375 42.059 -0.605 0.000 0.896 83 L HN 0.085 nan 8.230 nan 0.000 0.432 84 L N 0.056 121.147 121.223 -0.220 0.000 2.012 84 L HA -0.245 4.095 4.340 0.000 0.000 0.210 84 L C 1.972 178.706 176.870 -0.227 0.000 1.073 84 L CA 1.933 56.635 54.840 -0.230 0.000 0.748 84 L CB -0.706 41.258 42.059 -0.159 0.000 0.891 84 L HN 0.217 nan 8.230 nan 0.000 0.431 85 D N -0.504 119.810 120.400 -0.142 0.000 2.263 85 D HA -0.136 4.504 4.640 0.000 0.000 0.208 85 D C 1.996 178.241 176.300 -0.092 0.000 0.971 85 D CA 0.941 54.882 54.000 -0.097 0.000 0.867 85 D CB -0.102 40.654 40.800 -0.073 0.000 0.929 85 D HN 0.424 nan 8.370 nan 0.000 0.492 86 R N -0.624 119.825 120.500 -0.085 0.000 2.317 86 R HA 0.243 4.584 4.340 0.000 0.000 0.208 86 R C 1.028 177.242 176.300 -0.144 0.000 0.914 86 R CA 0.479 56.553 56.100 -0.044 0.000 1.060 86 R CB 0.571 30.907 30.300 0.059 0.000 1.015 86 R HN 0.118 nan 8.270 nan 0.000 0.498 87 G N 0.964 109.553 108.800 -0.352 0.000 2.134 87 G HA2 -0.229 3.732 3.960 0.000 0.000 0.209 87 G HA3 -0.229 3.732 3.960 0.000 0.000 0.209 87 G C -0.656 173.712 174.900 -0.887 0.000 0.993 87 G CA -0.458 44.222 45.100 -0.700 0.000 0.669 87 G HN 0.428 nan 8.290 nan 0.000 0.519 88 H N -0.199 118.491 119.070 -0.633 0.000 2.911 88 H HA 0.531 5.088 4.556 0.000 0.000 0.273 88 H C 0.712 175.781 175.328 -0.432 0.000 1.157 88 H CA -0.437 55.375 56.048 -0.393 0.000 1.402 88 H CB 0.163 29.736 29.762 -0.315 0.000 1.463 88 H HN 0.183 nan 8.280 nan 0.000 0.475 89 F N 1.222 121.209 119.950 0.062 0.000 2.746 89 F HA 0.126 4.653 4.527 0.000 0.000 0.297 89 F C 0.091 175.922 175.800 0.051 0.000 1.113 89 F CA -0.121 57.900 58.000 0.036 0.000 1.367 89 F CB 0.349 39.355 39.000 0.010 0.000 1.111 89 F HN 0.327 nan 8.300 nan 0.000 0.590 90 L N -0.068 121.286 121.223 0.218 0.000 2.307 90 L HA 0.345 4.685 4.340 0.000 0.000 0.282 90 L C 0.567 177.537 176.870 0.167 0.000 1.051 90 L CA -0.632 54.311 54.840 0.172 0.000 0.804 90 L CB 1.177 43.328 42.059 0.153 0.000 1.197 90 L HN -0.187 nan 8.230 nan 0.000 0.431 91 S N 1.210 116.981 115.700 0.119 0.000 2.579 91 S HA 0.746 5.216 4.470 0.000 0.000 0.275 91 S C 0.377 175.037 174.600 0.099 0.000 1.345 91 S CA 0.206 58.460 58.200 0.090 0.000 1.031 91 S CB 0.945 64.172 63.200 0.046 0.000 0.892 91 S HN 1.005 nan 8.310 nan 0.000 0.529 92 G N 0.507 109.340 108.800 0.056 0.000 2.341 92 G HA2 0.265 4.225 3.960 0.000 0.000 0.293 92 G HA3 0.265 4.225 3.960 0.000 0.000 0.293 92 G C -2.233 172.607 174.900 -0.100 0.000 1.298 92 G CA -1.167 43.932 45.100 -0.002 0.000 0.868 92 G HN 0.558 nan 8.290 nan 0.000 0.540 93 W N 0.663 121.888 121.300 -0.125 0.000 2.322 93 W HA 0.700 5.360 4.660 0.000 0.000 0.307 93 W C 0.293 176.624 176.519 -0.312 0.000 1.220 93 W CA 0.299 57.556 57.345 -0.147 0.000 1.210 93 W CB 0.922 30.284 29.460 -0.164 0.000 1.223 93 W HN 0.576 nan 8.180 nan 0.000 0.511 94 H N 0.005 119.108 119.070 0.055 0.000 2.851 94 H HA 0.337 4.893 4.556 0.000 0.000 0.372 94 H C -0.220 175.082 175.328 -0.044 0.000 1.158 94 H CA -0.955 55.078 56.048 -0.024 0.000 1.159 94 H CB 2.012 31.695 29.762 -0.132 0.000 1.757 94 H HN 0.181 nan 8.280 nan 0.000 0.546 95 T N 2.696 117.276 114.554 0.043 0.000 2.856 95 T HA 0.561 4.911 4.350 0.000 0.000 0.292 95 T C -0.024 174.590 174.700 -0.144 0.000 0.980 95 T CA -0.510 61.542 62.100 -0.080 0.000 1.091 95 T CB -0.207 68.584 68.868 -0.130 0.000 0.936 95 T HN 0.512 nan 8.240 nan 0.000 0.503 96 I N 1.523 121.955 120.570 -0.230 0.000 3.206 96 I HA 0.658 4.829 4.170 0.000 0.000 0.313 96 I C -1.655 174.213 176.117 -0.414 0.000 1.103 96 I CA -1.700 59.477 61.300 -0.206 0.000 0.985 96 I CB 1.940 39.883 38.000 -0.096 0.000 1.240 96 I HN 0.470 nan 8.210 nan 0.000 0.464 97 Y N 2.559 122.842 120.300 -0.028 0.000 2.345 97 Y HA 0.564 5.114 4.550 0.000 0.000 0.331 97 Y C 0.057 175.941 175.900 -0.027 0.000 0.959 97 Y CA -0.595 57.491 58.100 -0.023 0.000 1.204 97 Y CB 1.360 39.807 38.460 -0.021 0.000 1.135 97 Y HN 0.334 nan 8.280 nan 0.000 0.477 98 L N 5.195 126.455 121.223 0.062 0.000 2.473 98 L HA 0.069 4.409 4.340 0.000 0.000 0.265 98 L C -1.188 175.708 176.870 0.043 0.000 1.243 98 L CA -1.441 53.415 54.840 0.026 0.000 0.822 98 L CB 0.234 42.293 42.059 -0.000 0.000 1.101 98 L HN 0.393 nan 8.230 nan 0.000 0.507 99 P HA -0.212 nan 4.420 nan 0.000 0.216 99 P C 0.581 177.890 177.300 0.016 0.000 1.157 99 P CA 1.509 64.609 63.100 0.001 0.000 0.880 99 P CB -0.070 31.613 31.700 -0.028 0.000 0.791 100 D N -2.038 118.375 120.400 0.022 0.000 2.323 100 D HA -0.012 4.628 4.640 0.000 0.000 0.239 100 D C 0.214 176.545 176.300 0.051 0.000 1.129 100 D CA -0.343 53.676 54.000 0.031 0.000 0.865 100 D CB -1.202 39.617 40.800 0.032 0.000 0.913 100 D HN 0.149 nan 8.370 nan 0.000 0.517 101 C N -0.501 118.845 119.300 0.077 0.000 4.784 101 C HA -0.205 4.255 4.460 0.000 0.000 0.261 101 C C 0.872 175.982 174.990 0.201 0.000 1.492 101 C CA 0.076 59.176 59.018 0.137 0.000 1.622 101 C CB -2.719 25.064 27.740 0.073 0.000 1.855 101 C HN 0.637 nan 8.230 nan 0.000 0.662 102 R N 2.501 123.067 120.500 0.110 0.000 2.421 102 R HA 0.274 4.614 4.340 0.000 0.000 0.305 102 R C -2.071 174.231 176.300 0.002 0.000 1.039 102 R CA -0.400 55.741 56.100 0.068 0.000 1.003 102 R CB 0.622 30.942 30.300 0.032 0.000 0.959 102 R HN 0.353 nan 8.270 nan 0.000 0.427 103 P HA 0.089 nan 4.420 nan 0.000 0.276 103 P C -1.103 176.067 177.300 -0.217 0.000 1.230 103 P CA -0.062 62.827 63.100 -0.352 0.000 0.776 103 P CB 1.008 32.517 31.700 -0.319 0.000 0.888 104 L N 2.501 123.579 121.223 -0.241 0.000 2.470 104 L HA 0.302 4.642 4.340 0.000 0.000 0.268 104 L C -0.541 176.272 176.870 -0.094 0.000 0.964 104 L CA -0.443 54.323 54.840 -0.124 0.000 0.839 104 L CB 2.455 44.464 42.059 -0.083 0.000 1.276 104 L HN 0.250 nan 8.230 nan 0.000 0.403 105 T N 4.057 118.591 114.554 -0.033 0.000 2.737 105 T HA 0.409 4.759 4.350 0.000 0.000 0.296 105 T C -0.089 174.739 174.700 0.214 0.000 0.922 105 T CA -0.217 61.922 62.100 0.066 0.000 1.079 105 T CB 0.795 69.691 68.868 0.047 0.000 0.892 105 T HN 0.426 nan 8.240 nan 0.000 0.514 106 V N 2.414 122.420 119.914 0.153 0.000 3.001 106 V HA 0.766 4.886 4.120 0.000 0.000 0.314 106 V C -0.626 175.210 176.094 -0.430 0.000 1.099 106 V CA -1.495 60.781 62.300 -0.039 0.000 0.989 106 V CB 1.817 33.594 31.823 -0.076 0.000 1.040 106 V HN 0.592 nan 8.190 nan 0.000 0.434 107 L N 3.468 124.028 121.223 -1.105 0.000 2.315 107 L HA 0.583 4.924 4.340 0.000 0.000 0.283 107 L C -0.092 176.512 176.870 -0.443 0.000 1.089 107 L CA 0.263 54.377 54.840 -1.210 0.000 0.833 107 L CB -0.110 41.096 42.059 -1.422 0.000 1.170 107 L HN 0.941 nan 8.230 nan 0.000 0.442 108 c N 3.982 122.433 118.600 -0.250 0.000 2.330 108 c HA 0.377 4.948 4.570 0.000 0.000 0.344 108 c C 0.104 174.161 174.090 -0.055 0.000 1.273 108 c CA -0.762 55.503 56.329 -0.107 0.000 1.879 108 c CB 0.552 42.995 42.510 -0.112 0.000 2.376 108 c HN 0.747 nan 8.230 nan 0.000 0.534 109 D N 3.501 123.912 120.400 0.019 0.000 2.412 109 D HA 0.278 4.919 4.640 0.000 0.000 0.224 109 D C 0.477 176.849 176.300 0.121 0.000 1.093 109 D CA -0.336 53.702 54.000 0.062 0.000 0.850 109 D CB 0.700 41.537 40.800 0.062 0.000 1.046 109 D HN 0.342 nan 8.370 nan 0.000 0.507 110 M N 2.300 121.948 119.600 0.080 0.000 2.428 110 M HA 0.092 4.572 4.480 0.000 0.000 0.239 110 M C 0.685 177.049 176.300 0.107 0.000 1.121 110 M CA 0.103 55.454 55.300 0.085 0.000 1.019 110 M CB 0.032 32.678 32.600 0.077 0.000 1.485 110 M HN 0.302 nan 8.290 nan 0.000 0.484 111 D N 0.351 120.806 120.400 0.093 0.000 2.525 111 D HA 0.048 4.689 4.640 0.000 0.000 0.248 111 D C -0.056 176.269 176.300 0.042 0.000 1.000 111 D CA 0.858 54.892 54.000 0.057 0.000 0.923 111 D CB 0.705 41.525 40.800 0.032 0.000 1.101 111 D HN 0.059 nan 8.370 nan 0.000 0.493 112 T N 1.201 115.787 114.554 0.053 0.000 2.794 112 T HA 0.153 4.503 4.350 0.000 0.000 0.296 112 T C -0.383 174.386 174.700 0.114 0.000 0.949 112 T CA -0.175 61.918 62.100 -0.012 0.000 1.101 112 T CB 1.048 69.822 68.868 -0.156 0.000 0.905 112 T HN 0.086 nan 8.240 nan 0.000 0.516 113 D N 2.105 122.518 120.400 0.022 0.000 2.697 113 D HA -0.195 4.445 4.640 0.000 0.000 0.238 113 D C 1.238 177.665 176.300 0.210 0.000 1.152 113 D CA 1.969 56.019 54.000 0.084 0.000 0.666 113 D CB -1.290 39.542 40.800 0.054 0.000 1.037 113 D HN 1.113 nan 8.370 nan 0.000 0.423 114 G N -1.243 107.619 108.800 0.104 0.000 2.268 114 G HA2 0.084 4.044 3.960 0.000 0.000 0.240 114 G HA3 0.084 4.044 3.960 0.000 0.000 0.240 114 G C 1.435 176.361 174.900 0.043 0.000 1.010 114 G CA 0.724 45.856 45.100 0.054 0.000 0.618 114 G HN 1.898 nan 8.290 nan 0.000 0.516 115 G N -1.167 107.707 108.800 0.122 0.000 2.795 115 G HA2 0.470 4.430 3.960 0.000 0.000 0.664 115 G HA3 0.470 4.430 3.960 0.000 0.000 0.664 115 G C 1.434 176.246 174.900 -0.146 0.000 1.381 115 G CA 1.187 46.339 45.100 0.087 0.000 0.853 115 G HN 2.579 nan 8.290 nan 0.000 0.545 116 G N -2.211 106.517 108.800 -0.120 0.000 2.132 116 G HA2 -0.116 3.844 3.960 0.000 0.000 0.234 116 G HA3 -0.116 3.844 3.960 0.000 0.000 0.234 116 G C 0.291 175.018 174.900 -0.288 0.000 0.989 116 G CA 0.872 45.830 45.100 -0.237 0.000 0.676 116 G HN 1.566 nan 8.290 nan 0.000 0.522 117 W N 0.735 121.995 121.300 -0.068 0.000 2.365 117 W HA 0.602 5.263 4.660 0.000 0.000 0.316 117 W C 0.563 177.038 176.519 -0.073 0.000 1.164 117 W CA -0.434 56.876 57.345 -0.059 0.000 1.204 117 W CB 1.137 30.558 29.460 -0.065 0.000 1.213 117 W HN 0.038 nan 8.180 nan 0.000 0.539 118 T N 3.138 117.804 114.554 0.188 0.000 2.733 118 T HA 0.310 4.660 4.350 0.000 0.000 0.294 118 T C -0.164 174.615 174.700 0.131 0.000 0.956 118 T CA -0.610 61.548 62.100 0.096 0.000 0.987 118 T CB 0.414 69.326 68.868 0.073 0.000 0.920 118 T HN 0.093 nan 8.240 nan 0.000 0.470 119 V N 5.763 125.700 119.914 0.037 0.000 2.461 119 V HA 0.243 4.364 4.120 0.000 0.000 0.275 119 V C 0.613 176.788 176.094 0.136 0.000 1.047 119 V CA -0.255 62.044 62.300 -0.001 0.000 0.955 119 V CB 0.006 31.819 31.823 -0.017 0.000 0.988 119 V HN 0.973 nan 8.190 nan 0.000 0.471 120 F N 1.377 121.316 119.950 -0.018 0.000 2.724 120 F HA 0.477 5.005 4.527 0.001 0.000 0.306 120 F C 0.478 176.099 175.800 -0.299 0.000 1.100 120 F CA -0.131 57.814 58.000 -0.093 0.000 1.255 120 F CB 0.379 39.237 39.000 -0.237 0.000 1.072 120 F HN 0.429 nan 8.300 nan 0.000 0.589 121 Q N 2.041 121.469 119.800 -0.621 0.000 2.331 121 Q HA 0.457 4.797 4.340 0.000 0.000 0.272 121 Q C -1.643 174.000 176.000 -0.595 0.000 1.062 121 Q CA -0.608 54.934 55.803 -0.434 0.000 0.806 121 Q CB 2.913 31.660 28.738 0.015 0.000 1.312 121 Q HN 0.542 nan 8.270 nan 0.000 0.431 122 R N 2.933 123.029 120.500 -0.673 0.000 2.533 122 R HA 0.498 4.838 4.340 0.000 0.000 0.288 122 R C -1.329 174.852 176.300 -0.199 0.000 1.039 122 R CA -0.545 55.297 56.100 -0.431 0.000 0.909 122 R CB 1.159 31.194 30.300 -0.442 0.000 1.195 122 R HN 0.497 nan 8.270 nan 0.000 0.438 123 R N 3.510 123.920 120.500 -0.150 0.000 2.599 123 R HA 0.392 4.733 4.340 0.000 0.000 0.295 123 R C -0.425 175.877 176.300 0.004 0.000 0.963 123 R CA -0.638 55.413 56.100 -0.082 0.000 0.883 123 R CB 1.959 32.206 30.300 -0.089 0.000 1.171 123 R HN 0.504 nan 8.270 nan 0.000 0.450 124 V N 0.987 120.908 119.914 0.011 0.000 3.264 124 V HA 0.027 4.148 4.120 0.000 0.000 0.262 124 V C -0.376 175.694 176.094 -0.040 0.000 1.616 124 V CA 1.151 63.461 62.300 0.017 0.000 1.033 124 V CB 0.606 32.434 31.823 0.010 0.000 0.865 124 V HN 0.874 nan 8.190 nan 0.000 0.420 125 D N -1.405 118.778 120.400 -0.361 0.000 2.411 125 D HA 0.223 4.863 4.640 0.000 0.000 0.374 125 D C 1.325 177.068 176.300 -0.928 0.000 1.187 125 D CA 0.919 54.625 54.000 -0.490 0.000 0.928 125 D CB 0.228 40.939 40.800 -0.149 0.000 1.402 125 D HN 0.903 nan 8.370 nan 0.000 0.478 126 G N 0.755 108.838 108.800 -1.196 0.000 2.143 126 G HA2 -0.343 3.617 3.960 0.000 0.000 0.249 126 G HA3 -0.343 3.617 3.960 0.000 0.000 0.249 126 G C 1.164 175.956 174.900 -0.180 0.000 0.981 126 G CA 1.028 45.699 45.100 -0.714 0.000 0.665 126 G HN 0.891 nan 8.290 nan 0.000 0.528 127 S N -1.632 113.997 115.700 -0.118 0.000 2.453 127 S HA 0.375 4.845 4.470 0.000 0.000 0.231 127 S C 0.911 175.558 174.600 0.079 0.000 1.005 127 S CA 0.993 59.192 58.200 -0.002 0.000 0.949 127 S CB 0.517 63.721 63.200 0.006 0.000 0.774 127 S HN 0.905 nan 8.310 nan 0.000 0.510 128 V N 2.644 122.656 119.914 0.164 0.000 2.459 128 V HA 0.384 4.504 4.120 0.000 0.000 0.295 128 V C -0.539 175.758 176.094 0.339 0.000 1.029 128 V CA -0.977 61.472 62.300 0.249 0.000 0.874 128 V CB 1.606 33.628 31.823 0.333 0.000 0.985 128 V HN 0.249 nan 8.190 nan 0.000 0.438 129 D N 2.808 123.329 120.400 0.200 0.000 2.339 129 D HA 0.172 4.812 4.640 0.000 0.000 0.256 129 D C 0.073 176.466 176.300 0.156 0.000 1.214 129 D CA 0.181 54.294 54.000 0.189 0.000 0.877 129 D CB 0.708 41.551 40.800 0.071 0.000 1.111 129 D HN 0.377 nan 8.370 nan 0.000 0.478 130 F N 2.738 122.806 119.950 0.197 0.000 2.695 130 F HA 0.123 4.650 4.527 0.000 0.000 0.303 130 F C 0.285 176.259 175.800 0.289 0.000 1.091 130 F CA -0.460 57.712 58.000 0.286 0.000 1.300 130 F CB -0.016 39.223 39.000 0.398 0.000 1.071 130 F HN 0.389 nan 8.300 nan 0.000 0.578 131 Y N 3.232 123.647 120.300 0.191 0.000 2.724 131 Y HA 0.400 4.950 4.550 0.000 0.000 0.332 131 Y C 0.048 175.977 175.900 0.050 0.000 1.276 131 Y CA -0.971 57.213 58.100 0.140 0.000 1.597 131 Y CB -0.641 37.878 38.460 0.098 0.000 1.584 131 Y HN -0.165 nan 8.280 nan 0.000 0.478 132 R N 1.764 122.229 120.500 -0.058 0.000 2.919 132 R HA 0.318 4.658 4.340 0.000 0.000 0.260 132 R C -0.410 175.875 176.300 -0.025 0.000 1.067 132 R CA -0.879 55.105 56.100 -0.193 0.000 1.003 132 R CB 0.678 30.648 30.300 -0.551 0.000 1.192 132 R HN 0.579 nan 8.270 nan 0.000 0.488 133 D N -0.884 119.496 120.400 -0.033 0.000 2.451 133 D HA -0.009 4.631 4.640 0.000 0.000 0.259 133 D C 0.946 177.391 176.300 0.241 0.000 1.201 133 D CA -0.623 53.424 54.000 0.078 0.000 1.028 133 D CB 0.531 41.358 40.800 0.045 0.000 1.095 133 D HN 0.494 nan 8.370 nan 0.000 0.539 134 W N 0.304 121.669 121.300 0.109 0.000 2.335 134 W HA -0.243 4.417 4.660 0.000 0.000 0.311 134 W C 1.824 178.467 176.519 0.206 0.000 1.213 134 W CA 2.312 59.766 57.345 0.183 0.000 1.274 134 W CB -0.437 29.110 29.460 0.145 0.000 1.148 134 W HN 0.518 nan 8.180 nan 0.000 0.498 135 A N 0.407 123.406 122.820 0.299 0.000 1.940 135 A HA -0.215 4.105 4.320 0.000 0.000 0.219 135 A C 1.924 179.561 177.584 0.089 0.000 1.176 135 A CA 2.617 54.763 52.037 0.182 0.000 0.631 135 A CB -1.260 17.841 19.000 0.169 0.000 0.814 135 A HN 0.329 nan 8.150 nan 0.000 0.446 136 T N -1.583 113.009 114.554 0.062 0.000 2.777 136 T HA -0.119 4.231 4.350 0.000 0.000 0.266 136 T C 1.695 176.443 174.700 0.080 0.000 1.040 136 T CA 1.604 63.701 62.100 -0.004 0.000 1.141 136 T CB -0.423 68.322 68.868 -0.204 0.000 0.868 136 T HN 0.541 nan 8.240 nan 0.000 0.444 137 Y N 1.393 121.712 120.300 0.032 0.000 2.421 137 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 137 Y C 2.458 178.329 175.900 -0.049 0.000 1.136 137 Y CA 0.831 58.970 58.100 0.065 0.000 1.255 137 Y CB -0.076 38.301 38.460 -0.138 0.000 0.991 137 Y HN 0.105 nan 8.280 nan 0.000 0.552 138 K N 0.772 121.144 120.400 -0.047 0.000 2.025 138 K HA -0.232 4.088 4.320 0.000 0.000 0.207 138 K C 1.940 178.542 176.600 0.004 0.000 1.049 138 K CA 1.851 58.070 56.287 -0.113 0.000 0.933 138 K CB -0.074 32.403 32.500 -0.039 0.000 0.714 138 K HN 0.505 nan 8.250 nan 0.000 0.438 139 Q N -0.583 119.254 119.800 0.063 0.000 2.402 139 Q HA 0.168 4.508 4.340 0.000 0.000 0.206 139 Q C 0.328 176.374 176.000 0.077 0.000 0.919 139 Q CA 0.405 56.247 55.803 0.064 0.000 0.923 139 Q CB 0.553 29.329 28.738 0.063 0.000 1.048 139 Q HN 0.280 nan 8.270 nan 0.000 0.515 140 G N 1.094 109.986 108.800 0.154 0.000 2.690 140 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 140 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 140 G C -0.650 174.357 174.900 0.179 0.000 1.277 140 G CA -0.415 44.773 45.100 0.148 0.000 0.799 140 G HN 0.603 nan 8.290 nan 0.000 0.613 141 F N -1.289 118.661 119.950 0.000 0.000 2.713 141 F HA 0.924 5.451 4.527 0.000 0.000 0.311 141 F C 0.713 176.497 175.800 -0.026 0.000 1.141 141 F CA 0.037 57.989 58.000 -0.079 0.000 0.939 141 F CB 1.107 39.979 39.000 -0.213 0.000 1.325 141 F HN 2.486 nan 8.300 nan 0.000 0.453 142 G N 0.650 109.533 108.800 0.139 0.000 2.378 142 G HA2 0.383 4.343 3.960 0.000 0.000 0.198 142 G HA3 0.383 4.343 3.960 0.000 0.000 0.198 142 G C -1.317 173.623 174.900 0.067 0.000 1.223 142 G CA -0.372 44.797 45.100 0.115 0.000 1.088 142 G HN 1.678 nan 8.290 nan 0.000 0.530 143 S N -1.048 114.717 115.700 0.108 0.000 2.547 143 S HA 0.614 5.084 4.470 0.000 0.000 0.281 143 S C 1.217 175.790 174.600 -0.045 0.000 1.118 143 S CA 0.089 58.285 58.200 -0.006 0.000 0.947 143 S CB 1.629 64.845 63.200 0.027 0.000 1.053 143 S HN 0.756 nan 8.310 nan 0.000 0.482 144 R N 2.183 122.445 120.500 -0.398 0.000 2.159 144 R HA -0.054 4.286 4.340 0.000 0.000 0.237 144 R C 0.839 177.085 176.300 -0.090 0.000 1.131 144 R CA 1.199 56.873 56.100 -0.710 0.000 0.982 144 R CB -0.418 29.056 30.300 -1.377 0.000 0.868 144 R HN 0.511 nan 8.270 nan 0.000 0.453 145 L N -0.958 120.236 121.223 -0.048 0.000 2.599 145 L HA 0.123 4.463 4.340 0.000 0.000 0.230 145 L C 1.284 178.232 176.870 0.131 0.000 1.141 145 L CA 0.845 55.715 54.840 0.050 0.000 0.877 145 L CB 0.358 42.418 42.059 0.001 0.000 1.009 145 L HN 0.239 nan 8.230 nan 0.000 0.447 146 G N -1.879 107.041 108.800 0.201 0.000 3.349 146 G HA2 0.216 4.176 3.960 0.000 0.000 0.155 146 G HA3 0.216 4.176 3.960 0.000 0.000 0.155 146 G C -0.901 174.191 174.900 0.321 0.000 1.219 146 G CA -0.509 44.717 45.100 0.211 0.000 1.356 146 G HN 0.081 nan 8.290 nan 0.000 0.687 147 E N 0.156 120.520 120.200 0.274 0.000 2.277 147 E HA 0.579 4.929 4.350 0.000 0.000 0.274 147 E C -1.117 175.731 176.600 0.414 0.000 1.022 147 E CA -0.352 56.233 56.400 0.308 0.000 0.853 147 E CB 1.690 31.593 29.700 0.338 0.000 1.086 147 E HN 0.474 nan 8.360 nan 0.000 0.397 148 F N -0.997 119.118 119.950 0.275 0.000 2.741 148 F HA 0.480 5.008 4.527 0.000 0.000 0.311 148 F C -1.953 173.876 175.800 0.049 0.000 1.149 148 F CA -1.278 56.736 58.000 0.023 0.000 0.930 148 F CB 1.149 40.189 39.000 0.066 0.000 1.312 148 F HN 0.515 nan 8.300 nan 0.000 0.450 149 W N 5.784 126.767 121.300 -0.527 0.000 2.538 149 W HA 0.391 5.051 4.660 0.000 0.000 0.322 149 W C -0.322 176.177 176.519 -0.032 0.000 1.028 149 W CA -0.909 56.230 57.345 -0.344 0.000 1.228 149 W CB 2.091 31.067 29.460 -0.807 0.000 1.356 149 W HN 0.868 nan 8.180 nan 0.000 0.452 150 L N 4.826 125.948 121.223 -0.167 0.000 2.191 150 L HA 0.038 4.379 4.340 0.000 0.000 0.212 150 L C 0.932 177.690 176.870 -0.186 0.000 1.103 150 L CA 2.034 56.840 54.840 -0.057 0.000 0.769 150 L CB -0.416 41.634 42.059 -0.014 0.000 0.908 150 L HN 0.743 nan 8.230 nan 0.000 0.438 151 G N -0.990 107.573 108.800 -0.394 0.000 2.885 151 G HA2 -0.203 3.758 3.960 0.000 0.000 0.685 151 G HA3 -0.203 3.758 3.960 0.000 0.000 0.685 151 G C -0.091 174.686 174.900 -0.206 0.000 1.216 151 G CA -0.234 44.815 45.100 -0.085 0.000 0.790 151 G HN 0.079 nan 8.290 nan 0.000 0.631 152 N N 0.603 119.168 118.700 -0.225 0.000 2.244 152 N HA -0.063 4.677 4.740 0.000 0.000 0.183 152 N C 1.651 176.887 175.510 -0.457 0.000 1.016 152 N CA 1.408 54.057 53.050 -0.669 0.000 0.866 152 N CB -0.050 37.385 38.487 -1.754 0.000 0.980 152 N HN 0.630 nan 8.380 nan 0.000 0.430 153 D N 0.860 121.148 120.400 -0.187 0.000 2.117 153 D HA -0.077 4.563 4.640 0.000 0.000 0.197 153 D C 1.497 177.829 176.300 0.054 0.000 0.987 153 D CA 0.809 54.858 54.000 0.082 0.000 0.829 153 D CB -0.277 40.586 40.800 0.105 0.000 0.961 153 D HN 0.210 nan 8.370 nan 0.000 0.460 154 N N 0.512 119.188 118.700 -0.040 0.000 2.142 154 N HA -0.059 4.682 4.740 0.000 0.000 0.186 154 N C 2.134 177.585 175.510 -0.098 0.000 1.023 154 N CA 0.424 53.439 53.050 -0.058 0.000 0.852 154 N CB -0.234 38.209 38.487 -0.074 0.000 0.998 154 N HN 0.278 nan 8.380 nan 0.000 0.424 155 I N 0.707 121.167 120.570 -0.182 0.000 2.226 155 I HA -0.270 3.900 4.170 0.000 0.000 0.245 155 I C 2.479 178.515 176.117 -0.134 0.000 1.100 155 I CA 1.076 62.222 61.300 -0.257 0.000 1.374 155 I CB -0.425 37.296 38.000 -0.465 0.000 1.057 155 I HN 0.319 nan 8.210 nan 0.000 0.413 156 H N 1.619 120.616 119.070 -0.121 0.000 2.321 156 H HA -0.169 4.388 4.556 0.000 0.000 0.300 156 H C 2.229 177.537 175.328 -0.033 0.000 1.087 156 H CA 1.733 57.757 56.048 -0.040 0.000 1.319 156 H CB 0.212 30.025 29.762 0.084 0.000 1.379 156 H HN 0.324 nan 8.280 nan 0.000 0.501 157 A N 1.473 124.179 122.820 -0.190 0.000 1.908 157 A HA -0.122 4.198 4.320 0.000 0.000 0.218 157 A C 2.795 180.267 177.584 -0.186 0.000 1.181 157 A CA 1.413 53.318 52.037 -0.220 0.000 0.627 157 A CB -0.920 18.043 19.000 -0.061 0.000 0.818 157 A HN 0.452 nan 8.150 nan 0.000 0.445 158 L N -0.366 120.780 121.223 -0.127 0.000 2.141 158 L HA -0.119 4.221 4.340 0.000 0.000 0.209 158 L C 2.500 179.320 176.870 -0.083 0.000 1.094 158 L CA 1.708 56.498 54.840 -0.083 0.000 0.763 158 L CB -0.364 41.664 42.059 -0.051 0.000 0.908 158 L HN 0.666 nan 8.230 nan 0.000 0.437 159 T N -4.228 110.250 114.554 -0.126 0.000 3.054 159 T HA 0.410 4.760 4.350 0.000 0.000 0.255 159 T C 1.029 175.649 174.700 -0.134 0.000 1.035 159 T CA 0.229 62.270 62.100 -0.098 0.000 0.941 159 T CB 0.213 69.012 68.868 -0.115 0.000 1.026 159 T HN 0.168 nan 8.240 nan 0.000 0.533 160 A N 2.597 125.286 122.820 -0.218 0.000 2.269 160 A HA 0.314 4.634 4.320 0.000 0.000 0.283 160 A C 0.736 178.262 177.584 -0.097 0.000 1.613 160 A CA -0.071 51.842 52.037 -0.206 0.000 0.933 160 A CB -0.752 18.042 19.000 -0.343 0.000 1.368 160 A HN 0.707 nan 8.150 nan 0.000 0.606 161 Q N -0.784 118.975 119.800 -0.069 0.000 2.339 161 Q HA 0.413 4.753 4.340 0.000 0.000 0.308 161 Q C 0.125 176.102 176.000 -0.038 0.000 1.097 161 Q CA 0.779 56.560 55.803 -0.037 0.000 1.007 161 Q CB -0.813 27.911 28.738 -0.024 0.000 1.051 161 Q HN 2.131 nan 8.270 nan 0.000 0.381 162 G N 1.514 110.298 108.800 -0.026 0.000 2.335 162 G HA2 0.245 4.206 3.960 0.000 0.000 0.592 162 G HA3 0.245 4.206 3.960 0.000 0.000 0.592 162 G C -1.123 173.772 174.900 -0.008 0.000 1.442 162 G CA -0.617 44.471 45.100 -0.020 0.000 0.976 162 G HN 0.715 nan 8.290 nan 0.000 0.652 163 T N 1.475 116.030 114.554 0.002 0.000 2.893 163 T HA 0.638 4.989 4.350 0.000 0.000 0.324 163 T C 0.083 174.807 174.700 0.041 0.000 1.082 163 T CA -0.326 61.788 62.100 0.024 0.000 0.983 163 T CB 1.208 70.090 68.868 0.024 0.000 1.005 163 T HN 0.720 nan 8.240 nan 0.000 0.475 164 S N 3.247 118.995 115.700 0.079 0.000 2.462 164 S HA 0.308 4.778 4.470 0.000 0.000 0.294 164 S C 0.280 175.001 174.600 0.202 0.000 1.144 164 S CA -0.965 57.310 58.200 0.125 0.000 1.088 164 S CB 1.213 64.516 63.200 0.171 0.000 1.009 164 S HN 0.622 nan 8.310 nan 0.000 0.484 165 E N 1.064 121.379 120.200 0.193 0.000 2.373 165 E HA 0.305 4.655 4.350 0.000 0.000 0.263 165 E C -0.758 176.094 176.600 0.421 0.000 1.073 165 E CA -0.500 56.074 56.400 0.290 0.000 0.894 165 E CB 0.717 30.574 29.700 0.261 0.000 1.008 165 E HN 0.332 nan 8.360 nan 0.000 0.420 166 L N 2.025 123.490 121.223 0.403 0.000 2.346 166 L HA 0.430 4.771 4.340 0.000 0.000 0.276 166 L C -0.904 176.093 176.870 0.210 0.000 1.006 166 L CA -0.296 54.708 54.840 0.273 0.000 0.817 166 L CB 1.449 43.553 42.059 0.075 0.000 1.272 166 L HN 0.396 nan 8.230 nan 0.000 0.421 167 R N 2.447 122.899 120.500 -0.079 0.000 2.599 167 R HA 0.697 5.037 4.340 0.000 0.000 0.295 167 R C -1.333 174.796 176.300 -0.284 0.000 0.963 167 R CA -0.409 55.505 56.100 -0.310 0.000 0.883 167 R CB 1.775 31.463 30.300 -1.020 0.000 1.171 167 R HN 0.757 nan 8.270 nan 0.000 0.450 168 T N 3.196 117.641 114.554 -0.182 0.000 2.786 168 T HA 0.288 4.638 4.350 0.000 0.000 0.283 168 T C -1.186 173.325 174.700 -0.316 0.000 0.992 168 T CA -0.702 61.233 62.100 -0.275 0.000 0.954 168 T CB 1.059 69.737 68.868 -0.317 0.000 0.934 168 T HN 0.435 nan 8.240 nan 0.000 0.440 169 D N 3.363 123.560 120.400 -0.338 0.000 2.217 169 D HA 0.496 5.136 4.640 0.000 0.000 0.243 169 D C -0.490 175.578 176.300 -0.385 0.000 1.054 169 D CA -0.307 53.520 54.000 -0.289 0.000 0.838 169 D CB 2.031 42.686 40.800 -0.242 0.000 1.162 169 D HN 0.347 nan 8.370 nan 0.000 0.472 170 L N 1.526 122.480 121.223 -0.448 0.000 2.386 170 L HA 0.544 4.884 4.340 0.000 0.000 0.271 170 L C -0.609 175.964 176.870 -0.496 0.000 0.993 170 L CA -1.023 53.410 54.840 -0.677 0.000 0.819 170 L CB 2.355 43.645 42.059 -1.282 0.000 1.294 170 L HN -0.027 nan 8.230 nan 0.000 0.414 171 V N 0.871 120.541 119.914 -0.406 0.000 2.588 171 V HA 0.357 4.477 4.120 0.000 0.000 0.304 171 V C -0.566 175.491 176.094 -0.062 0.000 1.042 171 V CA -0.773 61.294 62.300 -0.389 0.000 0.877 171 V CB 1.953 33.389 31.823 -0.646 0.000 0.996 171 V HN 0.840 nan 8.190 nan 0.000 0.425 172 D N 2.490 122.907 120.400 0.029 0.000 2.478 172 D HA 0.230 4.870 4.640 0.000 0.000 0.269 172 D C 0.565 176.861 176.300 -0.008 0.000 1.232 172 D CA -0.543 53.557 54.000 0.166 0.000 1.059 172 D CB 0.662 41.529 40.800 0.111 0.000 1.104 172 D HN 0.267 nan 8.370 nan 0.000 0.566 173 F N -0.893 119.174 119.950 0.195 0.000 2.780 173 F HA 0.113 4.641 4.527 0.000 0.000 0.299 173 F C 1.733 177.581 175.800 0.080 0.000 1.146 173 F CA 0.375 58.440 58.000 0.108 0.000 1.428 173 F CB 0.064 39.114 39.000 0.082 0.000 1.115 173 F HN 0.323 nan 8.300 nan 0.000 0.583 174 E N -0.246 120.071 120.200 0.196 0.000 2.451 174 E HA -0.014 4.336 4.350 0.000 0.000 0.194 174 E C -0.393 176.252 176.600 0.074 0.000 1.027 174 E CA 0.036 56.508 56.400 0.120 0.000 0.914 174 E CB -0.001 29.757 29.700 0.095 0.000 1.054 174 E HN 0.160 nan 8.360 nan 0.000 0.461 175 D N 1.444 121.862 120.400 0.029 0.000 2.911 175 D HA -0.151 4.489 4.640 0.000 0.000 0.227 175 D C -0.602 175.741 176.300 0.071 0.000 1.164 175 D CA 0.695 54.696 54.000 0.002 0.000 0.782 175 D CB -1.287 39.564 40.800 0.086 0.000 1.094 175 D HN 0.267 nan 8.370 nan 0.000 0.425 176 N N 0.502 119.223 118.700 0.035 0.000 2.458 176 N HA 0.151 4.891 4.740 0.000 0.000 0.270 176 N C -0.115 175.414 175.510 0.032 0.000 1.102 176 N CA 0.127 53.228 53.050 0.085 0.000 0.967 176 N CB 0.366 38.878 38.487 0.042 0.000 1.078 176 N HN 0.094 nan 8.380 nan 0.000 0.471 177 Y N 1.131 121.434 120.300 0.005 0.000 2.320 177 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 177 Y C 0.687 176.591 175.900 0.007 0.000 1.055 177 Y CA -0.229 57.865 58.100 -0.010 0.000 1.143 177 Y CB 1.174 39.623 38.460 -0.018 0.000 1.193 177 Y HN 0.257 nan 8.280 nan 0.000 0.477 178 Q N 3.467 123.306 119.800 0.065 0.000 2.423 178 Q HA 0.643 4.983 4.340 0.000 0.000 0.278 178 Q C -1.531 174.471 176.000 0.003 0.000 1.097 178 Q CA -1.047 54.765 55.803 0.016 0.000 0.809 178 Q CB 3.111 31.799 28.738 -0.084 0.000 1.391 178 Q HN 0.611 nan 8.270 nan 0.000 0.428 179 F N -1.121 118.720 119.950 -0.181 0.000 2.662 179 F HA 0.943 5.470 4.527 0.000 0.000 0.312 179 F C -1.840 173.855 175.800 -0.176 0.000 1.113 179 F CA -1.115 56.741 58.000 -0.241 0.000 0.951 179 F CB 1.163 40.044 39.000 -0.198 0.000 1.344 179 F HN 0.563 nan 8.300 nan 0.000 0.462 180 A N 2.082 124.815 122.820 -0.146 0.000 2.475 180 A HA 0.789 5.109 4.320 0.000 0.000 0.301 180 A C -1.657 175.957 177.584 0.048 0.000 1.059 180 A CA -0.925 51.078 52.037 -0.056 0.000 0.710 180 A CB 2.005 21.123 19.000 0.196 0.000 1.288 180 A HN 0.913 nan 8.150 nan 0.000 0.408 181 K N 0.972 121.277 120.400 -0.160 0.000 2.468 181 K HA 0.644 4.964 4.320 0.000 0.000 0.252 181 K C -2.117 174.261 176.600 -0.371 0.000 0.932 181 K CA -0.400 55.827 56.287 -0.101 0.000 0.794 181 K CB 1.492 34.003 32.500 0.017 0.000 1.241 181 K HN 0.671 nan 8.250 nan 0.000 0.428 182 Y N 1.333 121.734 120.300 0.168 0.000 2.446 182 Y HA 0.306 4.856 4.550 0.000 0.000 0.345 182 Y C 0.945 176.947 175.900 0.170 0.000 0.984 182 Y CA -1.077 57.138 58.100 0.190 0.000 1.058 182 Y CB 1.737 40.351 38.460 0.257 0.000 1.220 182 Y HN 0.583 nan 8.280 nan 0.000 0.455 183 R N 1.333 121.995 120.500 0.269 0.000 2.127 183 R HA -0.054 4.287 4.340 0.000 0.000 0.238 183 R C -0.356 176.066 176.300 0.203 0.000 1.134 183 R CA 1.408 57.620 56.100 0.187 0.000 0.975 183 R CB -0.116 30.266 30.300 0.136 0.000 0.865 183 R HN 0.709 nan 8.270 nan 0.000 0.447 184 S N -2.527 113.323 115.700 0.250 0.000 2.547 184 S HA 0.548 5.018 4.470 0.000 0.000 0.270 184 S C -1.241 173.530 174.600 0.285 0.000 1.150 184 S CA -1.024 57.309 58.200 0.221 0.000 0.850 184 S CB 1.486 64.766 63.200 0.133 0.000 1.118 184 S HN 0.131 nan 8.310 nan 0.000 0.461 185 F N 1.203 121.190 119.950 0.062 0.000 2.630 185 F HA 0.734 5.261 4.527 0.001 0.000 0.325 185 F C -1.198 174.586 175.800 -0.026 0.000 1.184 185 F CA -0.282 57.722 58.000 0.007 0.000 1.011 185 F CB 1.433 40.468 39.000 0.058 0.000 1.268 185 F HN 0.965 nan 8.300 nan 0.000 0.480 186 K N 6.148 126.119 120.400 -0.715 0.000 2.501 186 K HA 0.708 5.029 4.320 0.000 0.000 0.252 186 K C -1.951 174.247 176.600 -0.670 0.000 0.934 186 K CA -0.874 55.062 56.287 -0.586 0.000 0.797 186 K CB 2.316 34.676 32.500 -0.233 0.000 1.270 186 K HN 0.626 nan 8.250 nan 0.000 0.431 187 V N 1.171 120.809 119.914 -0.461 0.000 2.513 187 V HA 0.872 4.992 4.120 0.000 0.000 0.299 187 V C -0.047 176.118 176.094 0.117 0.000 1.035 187 V CA -0.400 61.810 62.300 -0.149 0.000 0.889 187 V CB 1.075 32.889 31.823 -0.015 0.000 0.988 187 V HN 0.933 nan 8.190 nan 0.000 0.440 188 A N 4.131 127.022 122.820 0.119 0.000 2.260 188 A HA 0.620 4.940 4.320 0.000 0.000 0.278 188 A C 0.278 177.755 177.584 -0.179 0.000 1.269 188 A CA 0.183 52.265 52.037 0.075 0.000 0.824 188 A CB -0.052 18.954 19.000 0.010 0.000 1.238 188 A HN 1.231 nan 8.150 nan 0.000 0.507 189 D N -1.310 118.776 120.400 -0.523 0.000 2.414 189 D HA 0.093 4.734 4.640 0.000 0.000 0.251 189 D C 0.794 176.747 176.300 -0.577 0.000 1.252 189 D CA 0.180 53.752 54.000 -0.713 0.000 0.999 189 D CB 0.210 40.690 40.800 -0.533 0.000 1.093 189 D HN 0.648 nan 8.370 nan 0.000 0.515 190 E N -0.703 119.142 120.200 -0.592 0.000 2.110 190 E HA -0.220 4.130 4.350 0.000 0.000 0.193 190 E C 1.968 178.381 176.600 -0.312 0.000 0.988 190 E CA 1.000 56.961 56.400 -0.732 0.000 0.804 190 E CB -0.279 29.286 29.700 -0.225 0.000 0.745 190 E HN 0.542 nan 8.360 nan 0.000 0.458 191 A N 0.864 123.567 122.820 -0.196 0.000 1.972 191 A HA -0.192 4.128 4.320 0.000 0.000 0.219 191 A C 1.846 179.371 177.584 -0.098 0.000 1.169 191 A CA 1.487 53.457 52.037 -0.111 0.000 0.635 191 A CB -0.304 18.650 19.000 -0.077 0.000 0.810 191 A HN 0.300 nan 8.150 nan 0.000 0.446 192 E N -0.367 119.761 120.200 -0.121 0.000 2.403 192 E HA 0.061 4.411 4.350 0.000 0.000 0.188 192 E C -0.444 176.152 176.600 -0.007 0.000 1.056 192 E CA -0.169 56.198 56.400 -0.055 0.000 0.892 192 E CB -0.046 29.628 29.700 -0.043 0.000 1.049 192 E HN 0.312 nan 8.360 nan 0.000 0.465 193 K N -0.375 120.001 120.400 -0.039 0.000 3.129 193 K HA -0.250 4.070 4.320 0.000 0.000 0.273 193 K C -0.883 175.919 176.600 0.337 0.000 1.123 193 K CA 0.913 57.307 56.287 0.179 0.000 0.800 193 K CB -2.681 29.943 32.500 0.207 0.000 1.238 193 K HN 0.462 nan 8.250 nan 0.000 0.492 194 Y N -1.339 119.109 120.300 0.247 0.000 3.305 194 Y HA -0.283 4.267 4.550 0.001 0.000 0.212 194 Y C 0.902 176.987 175.900 0.308 0.000 1.248 194 Y CA 0.829 59.038 58.100 0.182 0.000 1.359 194 Y CB -2.253 36.245 38.460 0.064 0.000 1.407 194 Y HN 0.449 nan 8.280 nan 0.000 0.572 195 N N 1.002 119.882 118.700 0.300 0.000 2.356 195 N HA -0.001 4.740 4.740 0.000 0.000 0.252 195 N C 0.046 175.602 175.510 0.077 0.000 1.241 195 N CA -0.080 53.109 53.050 0.231 0.000 0.861 195 N CB 0.405 38.957 38.487 0.108 0.000 1.075 195 N HN 0.417 nan 8.380 nan 0.000 0.461 196 L N 4.917 126.081 121.223 -0.099 0.000 2.313 196 L HA 0.219 4.559 4.340 0.000 0.000 0.282 196 L C -0.880 175.810 176.870 -0.301 0.000 1.092 196 L CA -0.376 54.166 54.840 -0.497 0.000 0.831 196 L CB 0.996 42.428 42.059 -1.046 0.000 1.159 196 L HN 0.273 nan 8.230 nan 0.000 0.442 197 V N 6.854 126.579 119.914 -0.316 0.000 2.350 197 V HA 0.365 4.486 4.120 0.000 0.000 0.285 197 V C -0.256 175.726 176.094 -0.188 0.000 1.014 197 V CA -0.597 61.588 62.300 -0.193 0.000 0.831 197 V CB 1.724 33.466 31.823 -0.134 0.000 1.000 197 V HN 0.557 nan 8.190 nan 0.000 0.433 198 L N 4.650 125.812 121.223 -0.101 0.000 2.362 198 L HA 0.939 5.279 4.340 0.000 0.000 0.275 198 L C 0.564 177.476 176.870 0.069 0.000 0.998 198 L CA 0.309 55.138 54.840 -0.017 0.000 0.820 198 L CB 1.834 43.850 42.059 -0.072 0.000 1.270 198 L HN 0.647 nan 8.230 nan 0.000 0.415 199 G N 2.538 111.426 108.800 0.147 0.000 2.525 199 G HA2 0.579 4.539 3.960 0.000 0.000 0.287 199 G HA3 0.579 4.539 3.960 0.000 0.000 0.287 199 G C -0.561 174.506 174.900 0.279 0.000 1.350 199 G CA -0.316 44.890 45.100 0.177 0.000 1.039 199 G HN 0.990 nan 8.290 nan 0.000 0.513 200 A N -0.882 122.083 122.820 0.240 0.000 2.483 200 A HA 0.399 4.719 4.320 0.000 0.000 0.238 200 A C -0.122 177.672 177.584 0.350 0.000 1.070 200 A CA -0.369 51.829 52.037 0.269 0.000 0.770 200 A CB -0.105 18.994 19.000 0.165 0.000 1.008 200 A HN 0.790 nan 8.150 nan 0.000 0.497 201 F N 3.469 123.533 119.950 0.190 0.000 2.533 201 F HA 0.280 4.807 4.527 0.000 0.000 0.378 201 F C 1.159 176.910 175.800 -0.081 0.000 1.070 201 F CA 0.467 58.415 58.000 -0.087 0.000 1.172 201 F CB 1.002 39.980 39.000 -0.037 0.000 1.085 201 F HN 0.401 nan 8.300 nan 0.000 0.552 202 V N 4.899 124.414 119.914 -0.665 0.000 2.685 202 V HA 0.196 4.316 4.120 0.000 0.000 0.244 202 V C -0.095 175.571 176.094 -0.714 0.000 1.054 202 V CA 1.770 63.778 62.300 -0.487 0.000 1.076 202 V CB -0.433 31.268 31.823 -0.203 0.000 0.725 202 V HN 0.921 nan 8.190 nan 0.000 0.467 203 E N -1.511 117.999 120.200 -1.150 0.000 2.393 203 E HA 0.541 4.891 4.350 0.000 0.000 0.278 203 E C -0.549 175.587 176.600 -0.773 0.000 1.171 203 E CA -0.563 55.322 56.400 -0.860 0.000 0.904 203 E CB 0.817 30.338 29.700 -0.299 0.000 1.309 203 E HN 0.922 nan 8.360 nan 0.000 0.423 204 G N -0.034 108.451 108.800 -0.526 0.000 2.308 204 G HA2 0.265 4.225 3.960 0.000 0.000 0.288 204 G HA3 0.265 4.225 3.960 0.000 0.000 0.288 204 G C 0.155 174.739 174.900 -0.526 0.000 1.722 204 G CA -0.139 44.377 45.100 -0.975 0.000 0.924 204 G HN 0.932 nan 8.290 nan 0.000 0.732 205 S N 0.007 115.289 115.700 -0.697 0.000 2.474 205 S HA 0.148 4.618 4.470 0.000 0.000 0.235 205 S C 2.270 176.791 174.600 -0.131 0.000 0.997 205 S CA 1.741 59.794 58.200 -0.244 0.000 0.949 205 S CB 0.215 63.347 63.200 -0.113 0.000 0.766 205 S HN 1.841 nan 8.310 nan 0.000 0.517 206 A N 1.320 124.032 122.820 -0.180 0.000 2.169 206 A HA 0.551 4.871 4.320 0.000 0.000 0.212 206 A C 1.438 179.145 177.584 0.205 0.000 1.153 206 A CA 0.483 52.493 52.037 -0.046 0.000 0.756 206 A CB -1.166 17.619 19.000 -0.359 0.000 0.813 206 A HN 1.486 nan 8.150 nan 0.000 0.471 207 G N -0.458 108.427 108.800 0.141 0.000 2.860 207 G HA2 -0.120 3.841 3.960 0.000 0.000 0.553 207 G HA3 -0.120 3.841 3.960 0.000 0.000 0.553 207 G C -0.693 174.205 174.900 -0.004 0.000 1.439 207 G CA -0.018 45.112 45.100 0.051 0.000 0.879 207 G HN 0.494 nan 8.290 nan 0.000 0.545 208 D N -0.271 119.810 120.400 -0.533 0.000 2.347 208 D HA 0.578 5.218 4.640 0.000 0.000 0.235 208 D C 0.596 176.768 176.300 -0.212 0.000 1.149 208 D CA 0.111 53.822 54.000 -0.481 0.000 0.850 208 D CB 0.620 40.855 40.800 -0.942 0.000 1.061 208 D HN 0.345 nan 8.370 nan 0.000 0.487 209 S N 3.502 119.033 115.700 -0.282 0.000 2.809 209 S HA 0.164 4.635 4.470 0.000 0.000 0.248 209 S C 0.536 174.863 174.600 -0.454 0.000 1.071 209 S CA -0.389 57.397 58.200 -0.690 0.000 1.059 209 S CB 0.346 62.615 63.200 -1.551 0.000 0.923 209 S HN 0.480 nan 8.310 nan 0.000 0.516 210 L N 0.152 121.367 121.223 -0.014 0.000 2.953 210 L HA 0.310 4.650 4.340 0.000 0.000 0.258 210 L C 1.905 178.868 176.870 0.156 0.000 1.100 210 L CA 1.058 55.984 54.840 0.145 0.000 0.971 210 L CB -0.464 41.608 42.059 0.021 0.000 1.474 210 L HN 0.155 nan 8.230 nan 0.000 0.540 211 T N 0.001 114.645 114.554 0.149 0.000 2.759 211 T HA -0.245 4.105 4.350 0.000 0.000 0.269 211 T C 1.631 176.397 174.700 0.111 0.000 1.042 211 T CA 2.153 64.332 62.100 0.132 0.000 1.140 211 T CB -0.538 68.431 68.868 0.169 0.000 0.864 211 T HN 0.344 nan 8.240 nan 0.000 0.455 212 F N 1.810 121.739 119.950 -0.034 0.000 2.147 212 F HA -0.273 4.254 4.527 0.000 0.000 0.301 212 F C 2.216 177.919 175.800 -0.163 0.000 1.084 212 F CA 1.647 59.569 58.000 -0.131 0.000 1.268 212 F CB -0.242 38.616 39.000 -0.237 0.000 1.009 212 F HN 0.345 nan 8.300 nan 0.000 0.486 213 H N -0.762 118.427 119.070 0.198 0.000 2.539 213 H HA 0.079 4.635 4.556 0.000 0.000 0.269 213 H C 0.330 175.639 175.328 -0.032 0.000 0.980 213 H CA 0.182 56.315 56.048 0.141 0.000 1.152 213 H CB -0.763 29.174 29.762 0.292 0.000 1.407 213 H HN 0.223 nan 8.280 nan 0.000 0.564 214 N N 1.909 120.611 118.700 0.003 0.000 2.407 214 N HA -0.147 4.593 4.740 0.000 0.000 0.250 214 N C 0.561 176.042 175.510 -0.049 0.000 1.236 214 N CA 0.402 53.418 53.050 -0.056 0.000 0.879 214 N CB 0.243 38.707 38.487 -0.039 0.000 1.088 214 N HN 0.071 nan 8.380 nan 0.000 0.450 215 N N 0.338 119.002 118.700 -0.059 0.000 2.747 215 N HA -0.191 4.549 4.740 0.000 0.000 0.249 215 N C -1.577 173.953 175.510 0.034 0.000 1.107 215 N CA 0.679 53.717 53.050 -0.019 0.000 0.707 215 N CB -0.771 37.705 38.487 -0.019 0.000 1.054 215 N HN 0.567 nan 8.380 nan 0.000 0.555 216 Q N -0.126 119.724 119.800 0.083 0.000 2.312 216 Q HA 0.409 4.749 4.340 0.000 0.000 0.263 216 Q C 0.049 176.251 176.000 0.336 0.000 0.995 216 Q CA -0.396 55.527 55.803 0.200 0.000 0.853 216 Q CB 1.801 30.707 28.738 0.280 0.000 1.300 216 Q HN 0.335 nan 8.270 nan 0.000 0.448 217 S N 1.971 117.857 115.700 0.311 0.000 2.584 217 S HA 0.279 4.750 4.470 0.000 0.000 0.270 217 S C -0.301 174.596 174.600 0.496 0.000 1.346 217 S CA -0.392 58.043 58.200 0.391 0.000 1.018 217 S CB 0.243 63.600 63.200 0.263 0.000 0.899 217 S HN 0.404 nan 8.310 nan 0.000 0.542 218 F N 2.827 122.990 119.950 0.355 0.000 2.429 218 F HA 0.460 4.987 4.527 0.000 0.000 0.348 218 F C 0.453 176.434 175.800 0.301 0.000 1.109 218 F CA 0.394 58.434 58.000 0.066 0.000 1.232 218 F CB 0.963 39.936 39.000 -0.044 0.000 1.157 218 F HN 0.536 nan 8.300 nan 0.000 0.564 219 S N 2.431 117.995 115.700 -0.226 0.000 2.526 219 S HA 0.639 5.109 4.470 0.000 0.000 0.293 219 S C -0.446 174.087 174.600 -0.111 0.000 1.092 219 S CA -0.676 57.564 58.200 0.067 0.000 0.980 219 S CB 1.767 65.081 63.200 0.190 0.000 1.048 219 S HN 0.794 nan 8.310 nan 0.000 0.483 220 T N -1.094 113.557 114.554 0.161 0.000 2.910 220 T HA 0.452 4.802 4.350 0.000 0.000 0.287 220 T C 1.175 175.934 174.700 0.098 0.000 1.050 220 T CA -1.005 61.141 62.100 0.076 0.000 1.011 220 T CB 1.065 70.036 68.868 0.172 0.000 1.195 220 T HN 0.576 nan 8.240 nan 0.000 0.540 221 K N 0.587 121.002 120.400 0.026 0.000 2.074 221 K HA -0.201 4.119 4.320 0.000 0.000 0.209 221 K C 1.104 177.719 176.600 0.024 0.000 1.048 221 K CA 2.268 58.560 56.287 0.007 0.000 0.926 221 K CB -0.649 31.761 32.500 -0.150 0.000 0.713 221 K HN 0.731 nan 8.250 nan 0.000 0.444 222 D N -0.165 120.260 120.400 0.042 0.000 2.350 222 D HA -0.063 4.577 4.640 0.000 0.000 0.213 222 D C 0.202 176.519 176.300 0.027 0.000 1.031 222 D CA 0.283 54.307 54.000 0.040 0.000 0.861 222 D CB 0.138 40.967 40.800 0.049 0.000 0.926 222 D HN 0.266 nan 8.370 nan 0.000 0.520 223 Q N 1.058 120.894 119.800 0.059 0.000 2.771 223 Q HA 0.109 4.450 4.340 0.000 0.000 0.247 223 Q C -1.421 174.587 176.000 0.013 0.000 0.986 223 Q CA -0.493 55.279 55.803 -0.051 0.000 0.713 223 Q CB 1.196 29.761 28.738 -0.288 0.000 1.241 223 Q HN 0.029 nan 8.270 nan 0.000 0.488 224 D N 1.897 122.302 120.400 0.008 0.000 2.344 224 D HA 0.043 4.683 4.640 0.000 0.000 0.253 224 D C -0.021 176.300 176.300 0.034 0.000 1.255 224 D CA 0.267 54.292 54.000 0.042 0.000 0.894 224 D CB 0.566 41.385 40.800 0.031 0.000 1.067 224 D HN 0.314 nan 8.370 nan 0.000 0.492 225 N N 3.092 121.839 118.700 0.079 0.000 2.235 225 N HA 0.060 4.800 4.740 0.000 0.000 0.231 225 N C -0.289 175.300 175.510 0.131 0.000 1.177 225 N CA -0.326 52.774 53.050 0.083 0.000 0.874 225 N CB 0.450 38.997 38.487 0.100 0.000 1.097 225 N HN 0.572 nan 8.380 nan 0.000 0.518 226 D N -0.404 120.086 120.400 0.150 0.000 2.440 226 D HA 0.130 4.770 4.640 0.000 0.000 0.269 226 D C 0.896 177.281 176.300 0.142 0.000 1.249 226 D CA -0.350 53.767 54.000 0.194 0.000 1.055 226 D CB 0.663 41.608 40.800 0.242 0.000 1.104 226 D HN -0.090 nan 8.370 nan 0.000 0.561 227 L N -1.015 120.300 121.223 0.154 0.000 3.014 227 L HA 0.262 4.602 4.340 0.000 0.000 0.263 227 L C 0.728 177.660 176.870 0.102 0.000 1.207 227 L CA -0.459 54.447 54.840 0.110 0.000 1.017 227 L CB -0.624 41.494 42.059 0.098 0.000 1.360 227 L HN 0.402 nan 8.230 nan 0.000 0.560 228 N N 0.570 119.336 118.700 0.110 0.000 2.495 228 N HA 0.070 4.810 4.740 0.000 0.000 0.280 228 N C 1.202 176.748 175.510 0.059 0.000 1.168 228 N CA 0.469 53.573 53.050 0.090 0.000 0.978 228 N CB 1.979 40.529 38.487 0.105 0.000 1.191 228 N HN 0.054 nan 8.380 nan 0.000 0.497 229 T N -1.330 113.250 114.554 0.043 0.000 3.023 229 T HA 0.132 4.482 4.350 0.000 0.000 0.266 229 T C 1.099 175.810 174.700 0.017 0.000 1.093 229 T CA 0.650 62.766 62.100 0.026 0.000 1.129 229 T CB -0.171 68.708 68.868 0.018 0.000 0.899 229 T HN 0.462 nan 8.240 nan 0.000 0.491 230 G N 0.644 109.453 108.800 0.015 0.000 2.695 230 G HA2 0.435 4.395 3.960 0.000 0.000 0.213 230 G HA3 0.435 4.395 3.960 0.000 0.000 0.213 230 G C -0.844 174.057 174.900 0.001 0.000 1.406 230 G CA -1.116 43.983 45.100 -0.002 0.000 1.049 230 G HN 0.458 nan 8.290 nan 0.000 0.573 231 N N -1.089 117.598 118.700 -0.023 0.000 2.706 231 N HA 0.238 4.978 4.740 0.000 0.000 0.240 231 N C 1.023 176.489 175.510 -0.073 0.000 1.039 231 N CA -0.683 52.354 53.050 -0.021 0.000 0.888 231 N CB 0.598 39.080 38.487 -0.009 0.000 1.128 231 N HN 0.317 nan 8.380 nan 0.000 0.512 232 c N 1.762 120.309 118.600 -0.088 0.000 2.403 232 c HA -0.164 4.406 4.570 0.000 0.000 0.277 232 c C 2.701 176.550 174.090 -0.402 0.000 1.248 232 c CA 1.157 57.355 56.329 -0.218 0.000 1.762 232 c CB -1.312 40.983 42.510 -0.359 0.000 2.014 232 c HN 0.878 nan 8.230 nan 0.000 0.486 233 A N 0.345 123.001 122.820 -0.274 0.000 1.902 233 A HA -0.094 4.226 4.320 0.000 0.000 0.217 233 A C 2.305 179.966 177.584 0.129 0.000 1.181 233 A CA 2.164 54.208 52.037 0.012 0.000 0.623 233 A CB -0.687 18.426 19.000 0.188 0.000 0.818 233 A HN 0.384 nan 8.150 nan 0.000 0.443 234 V N -0.147 119.811 119.914 0.074 0.000 2.358 234 V HA -0.288 3.833 4.120 0.000 0.000 0.246 234 V C 2.606 178.609 176.094 -0.151 0.000 1.047 234 V CA 2.172 64.512 62.300 0.067 0.000 1.035 234 V CB -0.687 31.161 31.823 0.043 0.000 0.658 234 V HN 0.572 nan 8.190 nan 0.000 0.452 235 M N -1.289 118.129 119.600 -0.302 0.000 2.296 235 M HA -0.055 4.425 4.480 0.000 0.000 0.265 235 M C 1.133 176.884 176.300 -0.915 0.000 1.064 235 M CA 1.915 56.827 55.300 -0.646 0.000 1.109 235 M CB -0.069 32.008 32.600 -0.873 0.000 1.396 235 M HN 0.350 nan 8.290 nan 0.000 0.430 236 F N -0.779 119.097 119.950 -0.122 0.000 2.724 236 F HA 0.238 4.765 4.527 0.000 0.000 0.310 236 F C 0.113 175.859 175.800 -0.090 0.000 1.107 236 F CA -0.754 57.194 58.000 -0.087 0.000 1.218 236 F CB -0.206 38.783 39.000 -0.019 0.000 1.042 236 F HN -0.022 nan 8.300 nan 0.000 0.540 237 Q N 0.948 120.705 119.800 -0.072 0.000 2.426 237 Q HA -0.104 4.237 4.340 0.000 0.000 0.359 237 Q C 0.478 176.548 176.000 0.116 0.000 1.381 237 Q CA 1.058 56.718 55.803 -0.238 0.000 1.060 237 Q CB -1.414 27.025 28.738 -0.497 0.000 1.253 237 Q HN 0.649 nan 8.270 nan 0.000 0.363 238 G N -1.368 107.636 108.800 0.340 0.000 2.871 238 G HA2 0.913 4.873 3.960 0.000 0.000 0.282 238 G HA3 0.913 4.873 3.960 0.000 0.000 0.282 238 G C -1.644 173.430 174.900 0.290 0.000 1.212 238 G CA -0.239 45.065 45.100 0.339 0.000 0.812 238 G HN 0.729 nan 8.290 nan 0.000 0.547 239 A N -1.113 121.724 122.820 0.028 0.000 2.465 239 A HA 0.740 5.060 4.320 0.000 0.000 0.292 239 A C -1.533 175.594 177.584 -0.762 0.000 1.041 239 A CA -0.329 51.426 52.037 -0.471 0.000 0.718 239 A CB 0.930 19.285 19.000 -1.076 0.000 1.266 239 A HN 1.199 nan 8.150 nan 0.000 0.403 240 W N 2.219 122.471 121.300 -1.747 0.000 2.929 240 W HA 0.282 4.942 4.660 0.000 0.000 0.363 240 W C -1.335 174.308 176.519 -1.461 0.000 1.168 240 W CA -0.707 55.611 57.345 -1.712 0.000 1.163 240 W CB 0.741 29.273 29.460 -1.547 0.000 1.455 240 W HN 0.753 nan 8.180 nan 0.000 0.568 241 W N 3.911 124.775 121.300 -0.727 0.000 1.564 241 W HA 0.168 4.828 4.660 0.000 0.000 0.448 241 W C -0.532 176.076 176.519 0.148 0.000 0.601 241 W CA -0.228 56.989 57.345 -0.213 0.000 2.326 241 W CB -1.196 28.177 29.460 -0.145 0.000 1.355 241 W HN 0.063 nan 8.180 nan 0.000 0.382 242 Y N 1.453 121.977 120.300 0.374 0.000 2.497 242 Y HA -0.059 4.491 4.550 0.000 0.000 0.334 242 Y C 1.407 177.546 175.900 0.398 0.000 1.199 242 Y CA 0.736 59.116 58.100 0.467 0.000 1.425 242 Y CB 1.219 39.865 38.460 0.310 0.000 1.291 242 Y HN 0.078 nan 8.280 nan 0.000 0.562 243 K N 1.056 121.816 120.400 0.599 0.000 3.934 243 K HA 0.159 4.479 4.320 0.000 0.000 0.239 243 K C -0.181 176.606 176.600 0.312 0.000 1.230 243 K CA -0.343 56.149 56.287 0.341 0.000 1.588 243 K CB 0.234 32.831 32.500 0.161 0.000 2.333 243 K HN 0.369 nan 8.250 nan 0.000 0.482 244 N N 0.100 118.995 118.700 0.325 0.000 2.687 244 N HA 0.199 4.939 4.740 0.000 0.000 0.275 244 N C -0.803 174.856 175.510 0.250 0.000 1.789 244 N CA -0.101 53.102 53.050 0.255 0.000 0.806 244 N CB 0.252 38.843 38.487 0.173 0.000 1.256 244 N HN 0.259 nan 8.380 nan 0.000 0.500 245 c N -0.654 118.070 118.600 0.207 0.000 2.544 245 c HA 0.396 4.966 4.570 0.000 0.000 0.475 245 c C 0.155 174.563 174.090 0.530 0.000 1.360 245 c CA 0.312 56.829 56.329 0.313 0.000 2.555 245 c CB -0.626 42.019 42.510 0.225 0.000 3.012 245 c HN 0.792 nan 8.230 nan 0.000 0.552 246 H N -2.653 116.496 119.070 0.131 0.000 3.014 246 H HA 0.471 5.028 4.556 0.000 0.000 0.337 246 H C -0.344 174.874 175.328 -0.184 0.000 1.320 246 H CA -0.147 56.032 56.048 0.218 0.000 1.128 246 H CB 0.742 30.706 29.762 0.336 0.000 1.862 246 H HN -0.256 nan 8.280 nan 0.000 0.536 247 T N 0.462 115.086 114.554 0.117 0.000 2.986 247 T HA 0.262 4.613 4.350 0.000 0.000 0.264 247 T C -0.238 174.461 174.700 -0.000 0.000 0.964 247 T CA 0.528 62.553 62.100 -0.126 0.000 0.895 247 T CB 0.023 68.574 68.868 -0.528 0.000 1.163 247 T HN 0.796 nan 8.240 nan 0.000 0.517 248 S N 1.277 117.090 115.700 0.189 0.000 2.569 248 S HA 0.742 5.212 4.470 0.000 0.000 0.280 248 S C -0.957 173.133 174.600 -0.850 0.000 1.111 248 S CA -0.857 57.218 58.200 -0.208 0.000 0.887 248 S CB 2.171 65.244 63.200 -0.212 0.000 1.095 248 S HN 0.027 nan 8.310 nan 0.000 0.476 249 N N 0.570 118.671 118.700 -0.998 0.000 2.635 249 N HA 0.270 5.010 4.740 0.000 0.000 0.252 249 N C -0.070 174.945 175.510 -0.826 0.000 1.589 249 N CA -0.167 52.130 53.050 -1.256 0.000 0.828 249 N CB -0.181 37.682 38.487 -1.041 0.000 1.403 249 N HN 0.665 nan 8.380 nan 0.000 0.518 250 L N -0.654 119.964 121.223 -1.008 0.000 2.465 250 L HA 0.123 4.463 4.340 0.000 0.000 0.224 250 L C 0.685 177.444 176.870 -0.184 0.000 1.145 250 L CA 0.547 55.187 54.840 -0.335 0.000 0.834 250 L CB -0.062 41.987 42.059 -0.016 0.000 0.944 250 L HN 0.265 nan 8.230 nan 0.000 0.451 251 N N 0.557 119.154 118.700 -0.172 0.000 2.313 251 N HA 0.084 4.824 4.740 0.000 0.000 0.207 251 N C 0.808 176.364 175.510 0.076 0.000 1.141 251 N CA 0.158 53.256 53.050 0.080 0.000 0.830 251 N CB 0.354 39.047 38.487 0.343 0.000 1.008 251 N HN 0.194 nan 8.380 nan 0.000 0.481 252 G N -0.103 108.658 108.800 -0.065 0.000 2.516 252 G HA2 0.227 4.187 3.960 0.000 0.000 0.276 252 G HA3 0.227 4.187 3.960 0.000 0.000 0.276 252 G C 0.245 175.158 174.900 0.022 0.000 1.390 252 G CA -0.521 44.572 45.100 -0.011 0.000 1.050 252 G HN 0.097 nan 8.290 nan 0.000 0.519 253 R N -1.251 119.242 120.500 -0.012 0.000 2.594 253 R HA 0.065 4.405 4.340 0.000 0.000 0.272 253 R C -0.974 175.330 176.300 0.007 0.000 1.074 253 R CA -0.287 55.821 56.100 0.013 0.000 1.105 253 R CB 0.779 31.045 30.300 -0.056 0.000 1.008 253 R HN 0.510 nan 8.270 nan 0.000 0.472 254 Y N 3.667 123.947 120.300 -0.033 0.000 2.632 254 Y HA 0.078 4.628 4.550 0.000 0.000 0.336 254 Y C 0.739 176.616 175.900 -0.039 0.000 1.237 254 Y CA 0.104 58.195 58.100 -0.014 0.000 1.595 254 Y CB -0.120 38.359 38.460 0.032 0.000 1.508 254 Y HN 0.509 nan 8.280 nan 0.000 0.480 255 L N 3.740 124.833 121.223 -0.217 0.000 2.567 255 L HA 0.186 4.527 4.340 0.000 0.000 0.225 255 L C 0.441 177.150 176.870 -0.268 0.000 1.119 255 L CA 0.080 54.784 54.840 -0.227 0.000 0.871 255 L CB -0.157 41.661 42.059 -0.402 0.000 1.036 255 L HN 0.507 nan 8.230 nan 0.000 0.459 256 R N 0.741 121.002 120.500 -0.398 0.000 2.958 256 R HA -0.112 4.229 4.340 0.000 0.000 0.277 256 R C 0.557 176.349 176.300 -0.848 0.000 0.940 256 R CA 0.197 55.900 56.100 -0.662 0.000 0.664 256 R CB -2.079 27.930 30.300 -0.486 0.000 1.551 256 R HN 0.580 nan 8.270 nan 0.000 0.455 257 G N -0.218 108.081 108.800 -0.834 0.000 2.499 257 G HA2 -0.341 3.619 3.960 0.000 0.000 0.232 257 G HA3 -0.341 3.619 3.960 0.000 0.000 0.232 257 G C -0.037 174.350 174.900 -0.855 0.000 1.251 257 G CA -0.132 44.319 45.100 -1.082 0.000 0.917 257 G HN 1.014 nan 8.290 nan 0.000 0.580 258 T N -0.764 113.518 114.554 -0.454 0.000 2.916 258 T HA 0.533 4.883 4.350 0.000 0.000 0.303 258 T C 0.090 174.711 174.700 -0.132 0.000 1.025 258 T CA 1.024 63.000 62.100 -0.206 0.000 1.142 258 T CB 0.776 69.623 68.868 -0.034 0.000 0.947 258 T HN 1.927 nan 8.240 nan 0.000 0.544 259 H N -0.202 118.805 119.070 -0.105 0.000 2.771 259 H HA 0.647 5.203 4.556 0.000 0.000 0.361 259 H C 0.978 176.301 175.328 -0.008 0.000 1.108 259 H CA -0.932 55.072 56.048 -0.072 0.000 1.201 259 H CB 1.183 30.890 29.762 -0.093 0.000 1.681 259 H HN 0.565 nan 8.280 nan 0.000 0.534 260 G N 1.653 110.508 108.800 0.090 0.000 2.408 260 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 260 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 260 G C 0.388 175.379 174.900 0.152 0.000 1.150 260 G CA 0.409 45.555 45.100 0.078 0.000 0.776 260 G HN 0.867 nan 8.290 nan 0.000 0.542 261 S N -0.083 115.741 115.700 0.207 0.000 2.552 261 S HA 0.192 4.662 4.470 0.000 0.000 0.289 261 S C -0.260 174.549 174.600 0.348 0.000 1.304 261 S CA -0.744 57.589 58.200 0.222 0.000 1.063 261 S CB 0.675 63.947 63.200 0.119 0.000 0.848 261 S HN 0.193 nan 8.310 nan 0.000 0.499 262 F N 3.793 123.822 119.950 0.131 0.000 2.438 262 F HA 0.469 4.996 4.527 0.000 0.000 0.360 262 F C 1.091 177.031 175.800 0.233 0.000 1.118 262 F CA -0.281 57.798 58.000 0.131 0.000 1.164 262 F CB -0.500 38.527 39.000 0.046 0.000 1.131 262 F HN 1.179 nan 8.300 nan 0.000 0.527 263 A N 4.167 126.821 122.820 -0.276 0.000 2.847 263 A HA -0.332 3.989 4.320 0.000 0.000 0.263 263 A C 1.039 178.705 177.584 0.138 0.000 1.391 263 A CA 1.309 53.164 52.037 -0.304 0.000 0.866 263 A CB -2.672 15.491 19.000 -1.395 0.000 1.057 263 A HN 0.933 nan 8.150 nan 0.000 0.673 264 N N -0.136 118.645 118.700 0.136 0.000 2.203 264 N HA 0.342 5.082 4.740 0.000 0.000 0.207 264 N C 0.670 176.119 175.510 -0.102 0.000 1.130 264 N CA 0.925 54.020 53.050 0.075 0.000 0.861 264 N CB -0.231 38.264 38.487 0.013 0.000 1.005 264 N HN 0.810 nan 8.380 nan 0.000 0.507 265 G N 0.377 109.076 108.800 -0.168 0.000 2.702 265 G HA2 0.535 4.495 3.960 0.000 0.000 0.254 265 G HA3 0.535 4.495 3.960 0.000 0.000 0.254 265 G C -0.358 174.492 174.900 -0.083 0.000 1.380 265 G CA -0.878 44.088 45.100 -0.223 0.000 1.042 265 G HN 0.173 nan 8.290 nan 0.000 0.557 266 I N 2.320 122.854 120.570 -0.059 0.000 2.278 266 I HA 0.135 4.305 4.170 0.000 0.000 0.300 266 I C -0.524 175.685 176.117 0.153 0.000 1.174 266 I CA -0.219 61.082 61.300 0.001 0.000 1.347 266 I CB -0.584 37.417 38.000 0.002 0.000 1.473 266 I HN 0.110 nan 8.210 nan 0.000 0.595 267 N N 5.448 124.214 118.700 0.110 0.000 2.314 267 N HA 0.362 5.103 4.740 0.000 0.000 0.304 267 N C -1.408 174.270 175.510 0.280 0.000 1.073 267 N CA -0.513 52.660 53.050 0.205 0.000 0.822 267 N CB 2.687 41.281 38.487 0.178 0.000 1.280 267 N HN 0.508 nan 8.380 nan 0.000 0.489 268 W N 3.652 125.035 121.300 0.139 0.000 2.521 268 W HA 0.201 4.861 4.660 0.000 0.000 0.310 268 W C 0.886 177.387 176.519 -0.030 0.000 1.000 268 W CA -0.598 56.800 57.345 0.088 0.000 1.353 268 W CB 1.099 30.666 29.460 0.180 0.000 1.276 268 W HN 0.693 nan 8.180 nan 0.000 0.417 269 K N 1.901 122.119 120.400 -0.302 0.000 2.044 269 K HA -0.231 4.090 4.320 0.000 0.000 0.210 269 K C 1.724 178.170 176.600 -0.256 0.000 1.049 269 K CA 2.602 58.589 56.287 -0.501 0.000 0.927 269 K CB -0.143 31.869 32.500 -0.812 0.000 0.713 269 K HN 0.380 nan 8.250 nan 0.000 0.443 270 S N -1.064 114.524 115.700 -0.187 0.000 2.561 270 S HA 0.044 4.514 4.470 0.000 0.000 0.225 270 S C 1.659 176.340 174.600 0.135 0.000 0.977 270 S CA 0.369 58.542 58.200 -0.044 0.000 0.926 270 S CB 0.236 63.395 63.200 -0.069 0.000 0.769 270 S HN 0.466 nan 8.310 nan 0.000 0.533 271 G N 1.891 110.894 108.800 0.339 0.000 2.670 271 G HA2 0.166 4.127 3.960 0.000 0.000 0.219 271 G HA3 0.166 4.127 3.960 0.000 0.000 0.219 271 G C 1.152 176.132 174.900 0.133 0.000 1.342 271 G CA -0.078 45.213 45.100 0.319 0.000 0.902 271 G HN 0.370 nan 8.290 nan 0.000 0.553 272 K N 0.700 121.160 120.400 0.100 0.000 2.413 272 K HA 0.337 4.658 4.320 0.000 0.000 0.204 272 K C 0.849 177.398 176.600 -0.085 0.000 1.041 272 K CA 0.531 56.738 56.287 -0.134 0.000 1.082 272 K CB 1.238 33.448 32.500 -0.483 0.000 0.871 272 K HN 0.671 nan 8.250 nan 0.000 0.535 273 G N 0.860 109.627 108.800 -0.055 0.000 2.660 273 G HA2 -0.290 3.670 3.960 0.000 0.000 0.247 273 G HA3 -0.290 3.670 3.960 0.000 0.000 0.247 273 G C -0.126 174.717 174.900 -0.096 0.000 1.328 273 G CA -0.583 44.443 45.100 -0.124 0.000 0.884 273 G HN 0.083 nan 8.290 nan 0.000 0.531 274 Y N 1.054 121.337 120.300 -0.029 0.000 2.529 274 Y HA 0.233 4.783 4.550 0.000 0.000 0.290 274 Y C 2.204 178.032 175.900 -0.120 0.000 1.177 274 Y CA 0.903 58.946 58.100 -0.094 0.000 1.305 274 Y CB 0.380 38.756 38.460 -0.140 0.000 1.047 274 Y HN 0.426 nan 8.280 nan 0.000 0.522 275 N N -1.141 117.520 118.700 -0.064 0.000 2.365 275 N HA 0.018 4.758 4.740 0.000 0.000 0.257 275 N C -1.386 173.773 175.510 -0.584 0.000 1.287 275 N CA 0.110 52.873 53.050 -0.479 0.000 0.882 275 N CB 0.686 39.066 38.487 -0.179 0.000 1.250 275 N HN 0.140 nan 8.380 nan 0.000 0.507 276 Y N 0.890 120.930 120.300 -0.434 0.000 2.361 276 Y HA 0.288 4.838 4.550 0.000 0.000 0.328 276 Y C -0.898 174.919 175.900 -0.139 0.000 1.044 276 Y CA -0.763 57.167 58.100 -0.282 0.000 1.085 276 Y CB 1.497 39.786 38.460 -0.284 0.000 1.194 276 Y HN -0.178 nan 8.280 nan 0.000 0.438 277 S N 6.139 121.653 115.700 -0.311 0.000 2.422 277 S HA 0.445 4.915 4.470 0.000 0.000 0.308 277 S C -0.929 173.537 174.600 -0.224 0.000 1.097 277 S CA -0.306 57.797 58.200 -0.163 0.000 1.099 277 S CB 0.000 63.102 63.200 -0.163 0.000 0.976 277 S HN 0.584 nan 8.310 nan 0.000 0.471 278 Y N 3.250 123.556 120.300 0.010 0.000 2.426 278 Y HA 0.139 4.689 4.550 0.000 0.000 0.344 278 Y C 1.733 177.482 175.900 -0.251 0.000 1.256 278 Y CA 0.246 58.349 58.100 0.006 0.000 1.451 278 Y CB 0.587 39.023 38.460 -0.041 0.000 1.342 278 Y HN 0.686 nan 8.280 nan 0.000 0.600 279 K N 0.253 120.431 120.400 -0.370 0.000 2.076 279 K HA 0.101 4.421 4.320 0.000 0.000 0.204 279 K C -0.590 175.902 176.600 -0.180 0.000 1.051 279 K CA 0.800 56.617 56.287 -0.783 0.000 0.949 279 K CB 0.204 31.897 32.500 -1.345 0.000 0.726 279 K HN 0.411 nan 8.250 nan 0.000 0.443 280 V N 0.523 120.335 119.914 -0.170 0.000 2.656 280 V HA 0.307 4.427 4.120 0.000 0.000 0.307 280 V C -0.993 174.998 176.094 -0.172 0.000 1.051 280 V CA -0.920 61.303 62.300 -0.128 0.000 0.893 280 V CB 1.625 33.334 31.823 -0.191 0.000 0.999 280 V HN 0.142 nan 8.190 nan 0.000 0.426 281 S N 3.632 119.241 115.700 -0.152 0.000 2.557 281 S HA 0.688 5.158 4.470 0.000 0.000 0.291 281 S C -1.137 173.332 174.600 -0.218 0.000 1.116 281 S CA -0.553 57.519 58.200 -0.214 0.000 0.992 281 S CB 1.438 64.545 63.200 -0.155 0.000 1.028 281 S HN 0.806 nan 8.310 nan 0.000 0.484 282 E N 3.455 123.495 120.200 -0.266 0.000 2.292 282 E HA 0.415 4.765 4.350 0.000 0.000 0.272 282 E C -1.231 175.148 176.600 -0.368 0.000 0.881 282 E CA -0.552 55.666 56.400 -0.303 0.000 0.754 282 E CB 2.211 31.748 29.700 -0.271 0.000 1.201 282 E HN 0.605 nan 8.360 nan 0.000 0.425 283 M N 3.268 122.560 119.600 -0.514 0.000 2.311 283 M HA 0.421 4.902 4.480 0.000 0.000 0.325 283 M C -0.606 175.137 176.300 -0.928 0.000 1.061 283 M CA -0.620 54.245 55.300 -0.727 0.000 0.957 283 M CB 1.717 33.775 32.600 -0.905 0.000 1.646 283 M HN 0.345 nan 8.290 nan 0.000 0.434 284 K N 1.612 121.711 120.400 -0.502 0.000 2.536 284 K HA 0.845 5.166 4.320 0.000 0.000 0.269 284 K C -1.433 175.305 176.600 0.229 0.000 0.965 284 K CA -0.964 55.245 56.287 -0.130 0.000 0.860 284 K CB 2.316 34.736 32.500 -0.133 0.000 1.423 284 K HN 0.557 nan 8.250 nan 0.000 0.438 285 V N -1.763 118.420 119.914 0.450 0.000 3.001 285 V HA 0.787 4.907 4.120 0.000 0.000 0.314 285 V C -0.993 175.316 176.094 0.358 0.000 1.099 285 V CA -0.984 61.609 62.300 0.489 0.000 0.989 285 V CB 1.917 33.962 31.823 0.369 0.000 1.040 285 V HN 1.002 nan 8.190 nan 0.000 0.434 286 R N 2.278 122.848 120.500 0.116 0.000 2.566 286 R HA 0.565 4.905 4.340 0.000 0.000 0.271 286 R C -3.154 173.052 176.300 -0.156 0.000 1.071 286 R CA -1.738 54.208 56.100 -0.256 0.000 0.915 286 R CB 2.835 32.525 30.300 -1.017 0.000 1.228 286 R HN 0.631 nan 8.270 nan 0.000 0.449 287 P HA -0.013 nan 4.420 nan 0.000 0.264 287 P C -0.777 176.466 177.300 -0.097 0.000 1.183 287 P CA 0.300 63.349 63.100 -0.085 0.000 0.763 287 P CB 0.835 32.481 31.700 -0.089 0.000 0.807 288 A N 0.000 122.795 122.820 -0.041 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 288 A CB 0.000 19.009 19.000 0.015 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486