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 2j3g_1_B 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 0.000 177.058 177.300 -0.404 0.000 1.155 72 P CA 0.000 62.994 63.100 -0.176 0.000 0.800 72 P CB 0.000 31.640 31.700 -0.101 0.000 0.726 73 c N 0.761 119.104 118.600 -0.428 0.000 2.509 73 c HA 0.494 5.063 4.570 -0.002 0.000 0.301 73 c C 1.606 175.435 174.090 -0.435 0.000 1.317 73 c CA -0.386 55.512 56.329 -0.720 0.000 1.667 73 c CB -1.879 40.438 42.510 -0.322 0.000 1.717 73 c HN 0.190 nan 8.230 nan 0.000 0.595 74 L N 0.430 121.472 121.223 -0.301 0.000 2.738 74 L HA 0.095 4.434 4.340 -0.002 0.000 0.178 74 L C 2.930 179.702 176.870 -0.164 0.000 1.281 74 L CA 1.149 55.883 54.840 -0.176 0.000 0.864 74 L CB -1.405 40.585 42.059 -0.114 0.000 1.224 74 L HN 0.293 nan 8.230 nan 0.000 0.520 75 T N 0.085 114.556 114.554 -0.137 0.000 2.780 75 T HA -0.244 4.105 4.350 -0.002 0.000 0.255 75 T C 1.024 175.669 174.700 -0.091 0.000 1.065 75 T CA 1.631 63.670 62.100 -0.102 0.000 1.155 75 T CB -0.879 67.934 68.868 -0.092 0.000 0.837 75 T HN 0.456 nan 8.240 nan 0.000 0.479 76 G N 2.060 110.762 108.800 -0.164 0.000 2.716 76 G HA2 0.431 4.390 3.960 -0.002 0.000 0.251 76 G HA3 0.431 4.390 3.960 -0.002 0.000 0.251 76 G C -2.432 172.507 174.900 0.065 0.000 1.224 76 G CA -0.648 44.438 45.100 -0.024 0.000 0.891 76 G HN 0.524 nan 8.290 nan 0.000 0.561 77 P HA 0.308 nan 4.420 nan 0.000 0.279 77 P C -0.058 177.309 177.300 0.111 0.000 1.239 77 P CA -0.517 62.623 63.100 0.067 0.000 0.789 77 P CB 1.848 33.545 31.700 -0.005 0.000 0.933 78 R N 0.644 121.171 120.500 0.045 0.000 2.225 78 R HA 0.169 4.508 4.340 -0.002 0.000 0.194 78 R C 1.075 177.370 176.300 -0.008 0.000 0.957 78 R CA 0.867 56.992 56.100 0.042 0.000 1.042 78 R CB -0.593 29.721 30.300 0.024 0.000 1.004 78 R HN 0.635 nan 8.270 nan 0.000 0.509 79 T N -4.230 110.301 114.554 -0.038 0.000 2.887 79 T HA 0.222 4.571 4.350 -0.002 0.000 0.292 79 T C 1.163 175.806 174.700 -0.096 0.000 1.087 79 T CA -0.771 61.292 62.100 -0.061 0.000 1.009 79 T CB 1.688 70.516 68.868 -0.067 0.000 1.203 79 T HN 0.003 nan 8.240 nan 0.000 0.518 80 c N 0.464 119.002 118.600 -0.104 0.000 2.419 80 c HA 0.045 4.614 4.570 -0.002 0.000 0.281 80 c C 2.689 176.683 174.090 -0.161 0.000 1.336 80 c CA 0.789 57.030 56.329 -0.146 0.000 1.770 80 c CB -1.247 41.199 42.510 -0.107 0.000 1.929 80 c HN 1.067 nan 8.230 nan 0.000 0.509 81 K N 1.717 122.026 120.400 -0.152 0.000 2.063 81 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 81 K C 1.436 177.959 176.600 -0.130 0.000 1.048 81 K CA 1.817 58.008 56.287 -0.160 0.000 0.928 81 K CB -0.500 31.899 32.500 -0.169 0.000 0.713 81 K HN 0.376 nan 8.250 nan 0.000 0.442 82 D N 0.166 120.499 120.400 -0.111 0.000 2.104 82 D HA -0.160 4.479 4.640 -0.002 0.000 0.194 82 D C 1.914 178.150 176.300 -0.107 0.000 0.994 82 D CA 1.271 55.217 54.000 -0.090 0.000 0.830 82 D CB -0.200 40.561 40.800 -0.064 0.000 0.959 82 D HN 0.190 nan 8.370 nan 0.000 0.452 83 L N 0.099 121.226 121.223 -0.161 0.000 2.083 83 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 83 L C 2.390 179.157 176.870 -0.171 0.000 1.083 83 L CA 0.452 55.160 54.840 -0.219 0.000 0.752 83 L CB -0.339 41.428 42.059 -0.486 0.000 0.899 83 L HN 0.068 nan 8.230 nan 0.000 0.433 84 L N -0.219 120.891 121.223 -0.189 0.000 2.046 84 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 84 L C 1.989 178.747 176.870 -0.186 0.000 1.077 84 L CA 1.903 56.629 54.840 -0.190 0.000 0.747 84 L CB -0.640 41.347 42.059 -0.120 0.000 0.896 84 L HN 0.231 nan 8.230 nan 0.000 0.432 85 D N -0.467 119.861 120.400 -0.119 0.000 2.264 85 D HA -0.112 4.527 4.640 -0.002 0.000 0.208 85 D C 1.770 178.016 176.300 -0.090 0.000 0.966 85 D CA 0.850 54.801 54.000 -0.081 0.000 0.864 85 D CB -0.096 40.668 40.800 -0.061 0.000 0.933 85 D HN 0.427 nan 8.370 nan 0.000 0.499 86 R N -0.159 120.283 120.500 -0.098 0.000 2.335 86 R HA 0.219 4.558 4.340 -0.002 0.000 0.223 86 R C 0.871 177.058 176.300 -0.190 0.000 0.940 86 R CA 0.314 56.368 56.100 -0.076 0.000 1.086 86 R CB 0.358 30.665 30.300 0.013 0.000 1.073 86 R HN 0.068 nan 8.270 nan 0.000 0.504 87 G N 1.288 109.861 108.800 -0.379 0.000 2.149 87 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.235 87 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.235 87 G C -0.638 173.646 174.900 -1.026 0.000 1.018 87 G CA -0.198 44.437 45.100 -0.775 0.000 0.728 87 G HN 0.481 nan 8.290 nan 0.000 0.508 88 H N -0.847 117.782 119.070 -0.734 0.000 2.690 88 H HA 0.549 5.104 4.556 -0.001 0.000 0.289 88 H C 0.731 175.757 175.328 -0.503 0.000 1.089 88 H CA -0.453 55.307 56.048 -0.480 0.000 1.299 88 H CB 0.393 29.951 29.762 -0.339 0.000 1.405 88 H HN 0.210 nan 8.280 nan 0.000 0.463 89 F N 1.365 121.359 119.950 0.074 0.000 2.731 89 F HA 0.150 4.677 4.527 -0.001 0.000 0.298 89 F C -0.047 175.786 175.800 0.054 0.000 1.106 89 F CA -0.260 57.764 58.000 0.041 0.000 1.329 89 F CB 0.577 39.584 39.000 0.011 0.000 1.100 89 F HN 0.304 nan 8.300 nan 0.000 0.592 90 L N 0.429 121.785 121.223 0.222 0.000 2.289 90 L HA 0.320 4.659 4.340 -0.002 0.000 0.285 90 L C 0.543 177.510 176.870 0.162 0.000 1.049 90 L CA -0.428 54.514 54.840 0.170 0.000 0.804 90 L CB 1.169 43.318 42.059 0.151 0.000 1.195 90 L HN -0.159 nan 8.230 nan 0.000 0.428 91 S N 1.504 117.268 115.700 0.107 0.000 2.568 91 S HA 0.658 5.127 4.470 -0.002 0.000 0.282 91 S C 0.401 175.042 174.600 0.068 0.000 1.338 91 S CA 0.318 58.561 58.200 0.073 0.000 1.045 91 S CB 0.645 63.859 63.200 0.024 0.000 0.873 91 S HN 0.996 nan 8.310 nan 0.000 0.516 92 G N 0.803 109.611 108.800 0.012 0.000 2.324 92 G HA2 0.277 4.236 3.960 -0.002 0.000 0.293 92 G HA3 0.277 4.236 3.960 -0.002 0.000 0.293 92 G C -2.189 172.575 174.900 -0.226 0.000 1.297 92 G CA -1.162 43.887 45.100 -0.084 0.000 0.853 92 G HN 0.572 nan 8.290 nan 0.000 0.535 93 W N 0.796 121.978 121.300 -0.197 0.000 2.345 93 W HA 0.679 5.338 4.660 -0.002 0.000 0.308 93 W C 0.360 176.642 176.519 -0.396 0.000 1.273 93 W CA 0.338 57.557 57.345 -0.210 0.000 1.243 93 W CB 0.804 30.146 29.460 -0.198 0.000 1.260 93 W HN 0.563 nan 8.180 nan 0.000 0.509 94 H N -0.112 118.975 119.070 0.028 0.000 2.865 94 H HA 0.393 4.948 4.556 -0.002 0.000 0.372 94 H C -0.185 175.104 175.328 -0.065 0.000 1.173 94 H CA -1.001 55.014 56.048 -0.054 0.000 1.147 94 H CB 1.968 31.629 29.762 -0.169 0.000 1.805 94 H HN 0.180 nan 8.280 nan 0.000 0.553 95 T N 2.330 116.896 114.554 0.019 0.000 2.806 95 T HA 0.558 4.906 4.350 -0.002 0.000 0.290 95 T C 0.044 174.617 174.700 -0.212 0.000 0.966 95 T CA -0.646 61.383 62.100 -0.118 0.000 1.060 95 T CB -0.221 68.545 68.868 -0.170 0.000 0.927 95 T HN 0.533 nan 8.240 nan 0.000 0.485 96 I N 1.510 121.906 120.570 -0.290 0.000 3.237 96 I HA 0.696 4.865 4.170 -0.002 0.000 0.308 96 I C -1.553 174.241 176.117 -0.539 0.000 1.093 96 I CA -1.776 59.362 61.300 -0.269 0.000 1.001 96 I CB 1.828 39.762 38.000 -0.109 0.000 1.245 96 I HN 0.505 nan 8.210 nan 0.000 0.485 97 Y N 2.144 122.429 120.300 -0.024 0.000 2.331 97 Y HA 0.566 5.115 4.550 -0.002 0.000 0.334 97 Y C -0.066 175.819 175.900 -0.025 0.000 0.960 97 Y CA -0.682 57.406 58.100 -0.020 0.000 1.130 97 Y CB 1.542 39.990 38.460 -0.019 0.000 1.164 97 Y HN 0.332 nan 8.280 nan 0.000 0.458 98 L N 5.146 126.405 121.223 0.061 0.000 2.473 98 L HA 0.142 4.481 4.340 -0.002 0.000 0.268 98 L C -1.286 175.607 176.870 0.038 0.000 1.215 98 L CA -1.586 53.268 54.840 0.023 0.000 0.823 98 L CB 0.334 42.390 42.059 -0.004 0.000 1.099 98 L HN 0.403 nan 8.230 nan 0.000 0.483 99 P HA -0.219 nan 4.420 nan 0.000 0.219 99 P C 0.124 177.431 177.300 0.011 0.000 1.149 99 P CA 1.544 64.644 63.100 0.000 0.000 0.835 99 P CB -0.082 31.602 31.700 -0.027 0.000 0.778 100 D N -4.097 116.314 120.400 0.020 0.000 2.491 100 D HA 0.157 4.796 4.640 -0.002 0.000 0.228 100 D C 0.248 176.575 176.300 0.045 0.000 1.183 100 D CA -0.518 53.497 54.000 0.025 0.000 0.827 100 D CB -1.036 39.777 40.800 0.022 0.000 0.989 100 D HN 0.007 nan 8.370 nan 0.000 0.494 101 c N -0.309 118.333 118.600 0.071 0.000 5.399 101 c HA -0.253 4.316 4.570 -0.002 0.000 0.295 101 c C 1.069 175.273 174.090 0.189 0.000 2.089 101 c CA 0.350 56.751 56.329 0.120 0.000 1.915 101 c CB -2.155 40.389 42.510 0.056 0.000 2.713 101 c HN 0.684 nan 8.230 nan 0.000 0.480 102 R N 2.029 122.593 120.500 0.107 0.000 2.486 102 R HA 0.162 4.501 4.340 -0.002 0.000 0.303 102 R C -2.221 174.103 176.300 0.040 0.000 0.958 102 R CA -0.110 56.034 56.100 0.074 0.000 1.077 102 R CB 0.564 30.884 30.300 0.033 0.000 0.921 102 R HN 0.369 nan 8.270 nan 0.000 0.406 103 P HA 0.117 nan 4.420 nan 0.000 0.287 103 P C -1.111 176.069 177.300 -0.200 0.000 1.281 103 P CA -0.099 62.830 63.100 -0.285 0.000 0.781 103 P CB 1.018 32.569 31.700 -0.249 0.000 0.903 104 L N 3.309 124.396 121.223 -0.226 0.000 2.386 104 L HA 0.412 4.751 4.340 -0.002 0.000 0.271 104 L C -0.389 176.416 176.870 -0.109 0.000 0.993 104 L CA -0.520 54.246 54.840 -0.124 0.000 0.819 104 L CB 2.425 44.435 42.059 -0.081 0.000 1.294 104 L HN 0.253 nan 8.230 nan 0.000 0.414 105 T N 3.956 118.483 114.554 -0.045 0.000 2.743 105 T HA 0.438 4.787 4.350 -0.002 0.000 0.293 105 T C -0.072 174.736 174.700 0.181 0.000 0.945 105 T CA -0.351 61.774 62.100 0.042 0.000 1.030 105 T CB 1.087 69.969 68.868 0.023 0.000 0.912 105 T HN 0.440 nan 8.240 nan 0.000 0.483 106 V N 1.894 121.886 119.914 0.131 0.000 3.074 106 V HA 0.772 4.891 4.120 -0.002 0.000 0.314 106 V C -0.634 175.224 176.094 -0.394 0.000 1.117 106 V CA -1.490 60.793 62.300 -0.030 0.000 1.014 106 V CB 1.783 33.567 31.823 -0.065 0.000 1.057 106 V HN 0.607 nan 8.190 nan 0.000 0.438 107 L N 3.143 123.777 121.223 -0.981 0.000 2.278 107 L HA 0.584 4.923 4.340 -0.002 0.000 0.287 107 L C -0.140 176.478 176.870 -0.419 0.000 1.072 107 L CA 0.190 54.341 54.840 -1.149 0.000 0.819 107 L CB -0.115 41.122 42.059 -1.369 0.000 1.176 107 L HN 0.934 nan 8.230 nan 0.000 0.435 108 c N 3.982 122.437 118.600 -0.242 0.000 2.307 108 c HA 0.353 4.922 4.570 -0.002 0.000 0.340 108 c C 0.133 174.196 174.090 -0.045 0.000 1.275 108 c CA -0.836 55.442 56.329 -0.086 0.000 1.811 108 c CB 0.436 42.906 42.510 -0.066 0.000 2.372 108 c HN 0.723 nan 8.230 nan 0.000 0.531 109 D N 3.783 124.201 120.400 0.031 0.000 2.396 109 D HA 0.230 4.869 4.640 -0.002 0.000 0.225 109 D C 0.544 176.921 176.300 0.128 0.000 1.121 109 D CA -0.314 53.727 54.000 0.067 0.000 0.853 109 D CB 0.718 41.563 40.800 0.075 0.000 1.043 109 D HN 0.361 nan 8.370 nan 0.000 0.500 110 M N 2.199 121.848 119.600 0.082 0.000 2.495 110 M HA 0.052 4.531 4.480 -0.002 0.000 0.237 110 M C 0.855 177.218 176.300 0.106 0.000 1.131 110 M CA 0.121 55.473 55.300 0.087 0.000 1.032 110 M CB -0.045 32.604 32.600 0.081 0.000 1.513 110 M HN 0.358 nan 8.290 nan 0.000 0.488 111 D N 0.347 120.801 120.400 0.091 0.000 2.725 111 D HA 0.047 4.686 4.640 -0.002 0.000 0.269 111 D C -0.055 176.270 176.300 0.042 0.000 1.018 111 D CA 0.791 54.821 54.000 0.049 0.000 0.956 111 D CB 0.532 41.333 40.800 0.003 0.000 1.141 111 D HN 0.109 nan 8.370 nan 0.000 0.478 112 T N 1.882 116.457 114.554 0.036 0.000 2.928 112 T HA 0.005 4.354 4.350 -0.002 0.000 0.305 112 T C 0.059 174.845 174.700 0.143 0.000 1.035 112 T CA 0.130 62.218 62.100 -0.020 0.000 1.145 112 T CB 0.533 69.292 68.868 -0.181 0.000 0.963 112 T HN 0.154 nan 8.240 nan 0.000 0.545 113 D N 1.646 122.074 120.400 0.046 0.000 2.755 113 D HA -0.216 4.422 4.640 -0.002 0.000 0.227 113 D C 1.259 177.692 176.300 0.222 0.000 1.211 113 D CA 1.867 55.938 54.000 0.118 0.000 0.663 113 D CB -1.338 39.537 40.800 0.124 0.000 0.983 113 D HN 1.141 nan 8.370 nan 0.000 0.407 114 G N -0.765 108.103 108.800 0.114 0.000 2.225 114 G HA2 0.037 3.996 3.960 -0.002 0.000 0.254 114 G HA3 0.037 3.996 3.960 -0.002 0.000 0.254 114 G C 1.400 176.330 174.900 0.050 0.000 0.988 114 G CA 0.735 45.872 45.100 0.062 0.000 0.625 114 G HN 1.922 nan 8.290 nan 0.000 0.527 115 G N -1.159 107.724 108.800 0.138 0.000 2.855 115 G HA2 0.454 4.413 3.960 -0.002 0.000 0.352 115 G HA3 0.454 4.413 3.960 -0.002 0.000 0.352 115 G C 1.482 176.305 174.900 -0.128 0.000 1.415 115 G CA 1.228 46.393 45.100 0.108 0.000 0.871 115 G HN 2.577 nan 8.290 nan 0.000 0.543 116 G N -2.381 106.359 108.800 -0.100 0.000 2.132 116 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.234 116 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.234 116 G C 0.287 175.024 174.900 -0.273 0.000 0.989 116 G CA 0.877 45.844 45.100 -0.222 0.000 0.676 116 G HN 1.547 nan 8.290 nan 0.000 0.522 117 W N 0.513 121.784 121.300 -0.048 0.000 2.376 117 W HA 0.613 5.272 4.660 -0.002 0.000 0.322 117 W C 0.570 177.061 176.519 -0.048 0.000 1.160 117 W CA -0.408 56.916 57.345 -0.036 0.000 1.218 117 W CB 1.150 30.588 29.460 -0.038 0.000 1.205 117 W HN 0.034 nan 8.180 nan 0.000 0.559 118 T N 2.980 117.668 114.554 0.222 0.000 2.733 118 T HA 0.332 4.681 4.350 -0.002 0.000 0.294 118 T C -0.241 174.561 174.700 0.170 0.000 0.956 118 T CA -0.597 61.578 62.100 0.126 0.000 0.987 118 T CB 0.432 69.356 68.868 0.093 0.000 0.920 118 T HN 0.090 nan 8.240 nan 0.000 0.470 119 V N 5.713 125.674 119.914 0.077 0.000 2.461 119 V HA 0.261 4.380 4.120 -0.002 0.000 0.275 119 V C 0.600 176.802 176.094 0.181 0.000 1.047 119 V CA -0.246 62.083 62.300 0.049 0.000 0.955 119 V CB 0.151 31.986 31.823 0.021 0.000 0.988 119 V HN 0.976 nan 8.190 nan 0.000 0.471 120 F N 1.265 121.227 119.950 0.021 0.000 2.728 120 F HA 0.498 5.024 4.527 -0.002 0.000 0.314 120 F C 0.439 176.092 175.800 -0.245 0.000 1.094 120 F CA -0.163 57.811 58.000 -0.043 0.000 1.217 120 F CB 0.394 39.280 39.000 -0.190 0.000 1.056 120 F HN 0.433 nan 8.300 nan 0.000 0.577 121 Q N 1.974 121.369 119.800 -0.676 0.000 2.315 121 Q HA 0.460 4.799 4.340 -0.002 0.000 0.273 121 Q C -1.687 173.936 176.000 -0.627 0.000 1.053 121 Q CA -0.578 54.908 55.803 -0.529 0.000 0.817 121 Q CB 2.901 31.583 28.738 -0.093 0.000 1.326 121 Q HN 0.541 nan 8.270 nan 0.000 0.423 122 R N 2.882 122.962 120.500 -0.700 0.000 2.510 122 R HA 0.459 4.798 4.340 -0.002 0.000 0.287 122 R C -1.341 174.843 176.300 -0.194 0.000 1.084 122 R CA -0.518 55.323 56.100 -0.431 0.000 0.934 122 R CB 1.060 31.107 30.300 -0.423 0.000 1.201 122 R HN 0.479 nan 8.270 nan 0.000 0.431 123 R N 3.559 123.977 120.500 -0.137 0.000 2.494 123 R HA 0.397 4.735 4.340 -0.002 0.000 0.305 123 R C -0.418 175.905 176.300 0.039 0.000 0.959 123 R CA -0.622 55.436 56.100 -0.070 0.000 0.864 123 R CB 1.970 32.216 30.300 -0.091 0.000 1.159 123 R HN 0.491 nan 8.270 nan 0.000 0.446 124 V N 1.070 121.013 119.914 0.048 0.000 3.245 124 V HA -0.007 4.112 4.120 -0.002 0.000 0.246 124 V C -0.206 175.890 176.094 0.003 0.000 1.487 124 V CA 1.217 63.549 62.300 0.054 0.000 1.154 124 V CB 0.667 32.513 31.823 0.038 0.000 0.971 124 V HN 0.865 nan 8.190 nan 0.000 0.443 125 D N -1.554 118.665 120.400 -0.302 0.000 2.480 125 D HA 0.243 4.882 4.640 -0.002 0.000 0.276 125 D C 1.266 177.025 176.300 -0.901 0.000 1.294 125 D CA 0.847 54.581 54.000 -0.444 0.000 0.829 125 D CB 0.314 41.034 40.800 -0.133 0.000 1.242 125 D HN 0.718 nan 8.370 nan 0.000 0.513 126 G N 0.736 108.823 108.800 -1.188 0.000 2.148 126 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.254 126 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.254 126 G C 1.144 175.922 174.900 -0.204 0.000 0.981 126 G CA 0.898 45.533 45.100 -0.776 0.000 0.670 126 G HN 0.807 nan 8.290 nan 0.000 0.528 127 S N -1.785 113.841 115.700 -0.124 0.000 2.461 127 S HA 0.394 4.863 4.470 -0.002 0.000 0.228 127 S C 0.883 175.534 174.600 0.085 0.000 1.005 127 S CA 0.920 59.118 58.200 -0.002 0.000 0.942 127 S CB 0.621 63.827 63.200 0.009 0.000 0.776 127 S HN 0.881 nan 8.310 nan 0.000 0.514 128 V N 2.527 122.543 119.914 0.171 0.000 2.513 128 V HA 0.408 4.527 4.120 -0.002 0.000 0.299 128 V C -0.613 175.710 176.094 0.380 0.000 1.035 128 V CA -1.006 61.459 62.300 0.275 0.000 0.889 128 V CB 1.663 33.715 31.823 0.382 0.000 0.988 128 V HN 0.227 nan 8.190 nan 0.000 0.440 129 D N 2.437 122.990 120.400 0.255 0.000 2.343 129 D HA 0.221 4.860 4.640 -0.002 0.000 0.255 129 D C 0.061 176.511 176.300 0.251 0.000 1.187 129 D CA 0.100 54.250 54.000 0.251 0.000 0.875 129 D CB 0.839 41.710 40.800 0.119 0.000 1.136 129 D HN 0.355 nan 8.370 nan 0.000 0.469 130 F N 2.616 122.695 119.950 0.216 0.000 2.695 130 F HA 0.130 4.656 4.527 -0.002 0.000 0.303 130 F C 0.313 176.289 175.800 0.294 0.000 1.091 130 F CA -0.418 57.763 58.000 0.301 0.000 1.300 130 F CB -0.108 39.121 39.000 0.381 0.000 1.071 130 F HN 0.405 nan 8.300 nan 0.000 0.578 131 Y N 3.440 123.856 120.300 0.194 0.000 2.570 131 Y HA 0.361 4.910 4.550 -0.002 0.000 0.336 131 Y C 0.106 176.031 175.900 0.043 0.000 1.284 131 Y CA -0.849 57.330 58.100 0.132 0.000 1.761 131 Y CB -0.700 37.817 38.460 0.095 0.000 1.724 131 Y HN -0.151 nan 8.280 nan 0.000 0.455 132 R N 1.845 122.319 120.500 -0.043 0.000 2.888 132 R HA 0.291 4.630 4.340 -0.002 0.000 0.266 132 R C -0.500 175.788 176.300 -0.020 0.000 1.020 132 R CA -0.912 55.081 56.100 -0.177 0.000 0.963 132 R CB 0.930 30.913 30.300 -0.529 0.000 1.197 132 R HN 0.558 nan 8.270 nan 0.000 0.481 133 D N -0.694 119.686 120.400 -0.033 0.000 2.411 133 D HA -0.028 4.611 4.640 -0.002 0.000 0.251 133 D C 0.992 177.443 176.300 0.251 0.000 1.201 133 D CA -0.602 53.450 54.000 0.086 0.000 0.996 133 D CB 0.612 41.444 40.800 0.054 0.000 1.101 133 D HN 0.491 nan 8.370 nan 0.000 0.504 134 W N 0.443 121.813 121.300 0.116 0.000 2.335 134 W HA -0.268 4.391 4.660 -0.002 0.000 0.311 134 W C 1.796 178.438 176.519 0.205 0.000 1.213 134 W CA 2.394 59.853 57.345 0.190 0.000 1.274 134 W CB -0.513 29.037 29.460 0.149 0.000 1.148 134 W HN 0.529 nan 8.180 nan 0.000 0.498 135 A N 0.296 123.306 122.820 0.316 0.000 1.933 135 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 135 A C 1.934 179.577 177.584 0.098 0.000 1.175 135 A CA 2.505 54.661 52.037 0.199 0.000 0.628 135 A CB -1.203 17.904 19.000 0.178 0.000 0.814 135 A HN 0.321 nan 8.150 nan 0.000 0.444 136 T N -1.619 112.976 114.554 0.068 0.000 2.812 136 T HA -0.103 4.246 4.350 -0.002 0.000 0.264 136 T C 1.705 176.451 174.700 0.076 0.000 1.042 136 T CA 1.510 63.609 62.100 -0.002 0.000 1.140 136 T CB -0.420 68.320 68.868 -0.213 0.000 0.870 136 T HN 0.527 nan 8.240 nan 0.000 0.445 137 Y N 1.568 121.889 120.300 0.035 0.000 2.333 137 Y HA -0.036 4.513 4.550 -0.002 0.000 0.290 137 Y C 2.501 178.385 175.900 -0.026 0.000 1.144 137 Y CA 1.034 59.171 58.100 0.061 0.000 1.228 137 Y CB -0.092 38.287 38.460 -0.134 0.000 0.985 137 Y HN 0.104 nan 8.280 nan 0.000 0.542 138 K N 0.709 121.081 120.400 -0.048 0.000 2.057 138 K HA -0.229 4.090 4.320 -0.002 0.000 0.206 138 K C 1.866 178.464 176.600 -0.004 0.000 1.050 138 K CA 1.860 58.076 56.287 -0.118 0.000 0.935 138 K CB -0.089 32.385 32.500 -0.044 0.000 0.715 138 K HN 0.520 nan 8.250 nan 0.000 0.439 139 Q N -0.603 119.233 119.800 0.059 0.000 2.402 139 Q HA 0.184 4.523 4.340 -0.002 0.000 0.206 139 Q C 0.284 176.327 176.000 0.071 0.000 0.919 139 Q CA 0.380 56.219 55.803 0.060 0.000 0.923 139 Q CB 0.631 29.407 28.738 0.064 0.000 1.048 139 Q HN 0.277 nan 8.270 nan 0.000 0.515 140 G N 1.148 110.037 108.800 0.147 0.000 2.675 140 G HA2 0.038 3.997 3.960 -0.002 0.000 0.686 140 G HA3 0.038 3.997 3.960 -0.002 0.000 0.686 140 G C -0.690 174.315 174.900 0.176 0.000 1.215 140 G CA -0.446 44.729 45.100 0.126 0.000 0.777 140 G HN 0.546 nan 8.290 nan 0.000 0.638 141 F N -0.997 118.958 119.950 0.007 0.000 2.741 141 F HA 0.928 5.454 4.527 -0.002 0.000 0.313 141 F C 0.755 176.554 175.800 -0.002 0.000 1.153 141 F CA -0.003 57.960 58.000 -0.062 0.000 0.931 141 F CB 1.072 39.959 39.000 -0.189 0.000 1.335 141 F HN 2.478 nan 8.300 nan 0.000 0.460 142 G N 0.655 109.562 108.800 0.178 0.000 2.418 142 G HA2 0.370 4.329 3.960 -0.002 0.000 0.206 142 G HA3 0.370 4.329 3.960 -0.002 0.000 0.206 142 G C -1.232 173.727 174.900 0.097 0.000 1.202 142 G CA -0.343 44.852 45.100 0.158 0.000 1.061 142 G HN 1.677 nan 8.290 nan 0.000 0.563 143 S N -1.163 114.617 115.700 0.133 0.000 2.548 143 S HA 0.627 5.096 4.470 -0.002 0.000 0.276 143 S C 1.094 175.666 174.600 -0.047 0.000 1.129 143 S CA 0.031 58.236 58.200 0.007 0.000 0.931 143 S CB 1.669 64.894 63.200 0.042 0.000 1.068 143 S HN 0.747 nan 8.310 nan 0.000 0.480 144 R N 2.089 122.361 120.500 -0.379 0.000 2.237 144 R HA 0.006 4.345 4.340 -0.002 0.000 0.219 144 R C 0.935 177.172 176.300 -0.105 0.000 1.080 144 R CA 0.759 56.450 56.100 -0.682 0.000 0.995 144 R CB -0.262 29.141 30.300 -1.496 0.000 0.875 144 R HN 0.461 nan 8.270 nan 0.000 0.462 145 L N -1.063 120.135 121.223 -0.041 0.000 2.418 145 L HA 0.089 4.428 4.340 -0.002 0.000 0.218 145 L C 1.423 178.377 176.870 0.141 0.000 1.125 145 L CA 1.276 56.146 54.840 0.050 0.000 0.835 145 L CB -0.216 41.846 42.059 0.005 0.000 0.953 145 L HN 0.240 nan 8.230 nan 0.000 0.454 146 G N -1.988 106.932 108.800 0.199 0.000 3.551 146 G HA2 0.180 4.139 3.960 -0.002 0.000 0.174 146 G HA3 0.180 4.139 3.960 -0.002 0.000 0.174 146 G C -0.661 174.442 174.900 0.339 0.000 1.280 146 G CA -0.441 44.790 45.100 0.219 0.000 1.236 146 G HN 0.123 nan 8.290 nan 0.000 0.731 147 E N 0.211 120.587 120.200 0.293 0.000 2.313 147 E HA 0.562 4.911 4.350 -0.002 0.000 0.272 147 E C -1.036 175.847 176.600 0.472 0.000 1.038 147 E CA -0.267 56.334 56.400 0.336 0.000 0.863 147 E CB 1.578 31.477 29.700 0.331 0.000 1.060 147 E HN 0.452 nan 8.360 nan 0.000 0.402 148 F N -1.039 119.100 119.950 0.316 0.000 2.773 148 F HA 0.493 5.019 4.527 -0.002 0.000 0.314 148 F C -2.058 173.793 175.800 0.085 0.000 1.160 148 F CA -1.286 56.758 58.000 0.075 0.000 0.920 148 F CB 1.190 40.241 39.000 0.085 0.000 1.323 148 F HN 0.525 nan 8.300 nan 0.000 0.457 149 W N 5.451 126.469 121.300 -0.470 0.000 2.619 149 W HA 0.383 5.042 4.660 -0.002 0.000 0.327 149 W C -0.421 176.065 176.519 -0.055 0.000 1.027 149 W CA -0.891 56.230 57.345 -0.372 0.000 1.233 149 W CB 2.073 30.985 29.460 -0.913 0.000 1.370 149 W HN 0.859 nan 8.180 nan 0.000 0.453 150 L N 4.671 125.777 121.223 -0.194 0.000 2.187 150 L HA 0.004 4.343 4.340 -0.002 0.000 0.213 150 L C 0.961 177.711 176.870 -0.200 0.000 1.100 150 L CA 2.234 57.033 54.840 -0.068 0.000 0.765 150 L CB -0.415 41.641 42.059 -0.006 0.000 0.904 150 L HN 0.749 nan 8.230 nan 0.000 0.437 151 G N -1.035 107.510 108.800 -0.426 0.000 3.055 151 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.685 151 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.685 151 G C -0.042 174.721 174.900 -0.228 0.000 1.212 151 G CA -0.229 44.794 45.100 -0.127 0.000 0.822 151 G HN 0.072 nan 8.290 nan 0.000 0.610 152 N N 0.814 119.391 118.700 -0.204 0.000 2.120 152 N HA -0.089 4.650 4.740 -0.002 0.000 0.188 152 N C 1.693 176.967 175.510 -0.394 0.000 1.024 152 N CA 1.560 54.272 53.050 -0.562 0.000 0.852 152 N CB -0.088 37.542 38.487 -1.428 0.000 1.003 152 N HN 0.655 nan 8.380 nan 0.000 0.424 153 D N 0.947 121.234 120.400 -0.189 0.000 2.092 153 D HA -0.095 4.544 4.640 -0.002 0.000 0.193 153 D C 1.512 177.829 176.300 0.028 0.000 0.994 153 D CA 0.864 54.892 54.000 0.046 0.000 0.828 153 D CB -0.396 40.454 40.800 0.083 0.000 0.963 153 D HN 0.231 nan 8.370 nan 0.000 0.450 154 N N 0.640 119.312 118.700 -0.047 0.000 2.120 154 N HA -0.099 4.639 4.740 -0.002 0.000 0.188 154 N C 2.151 177.600 175.510 -0.102 0.000 1.024 154 N CA 0.476 53.488 53.050 -0.063 0.000 0.852 154 N CB -0.324 38.119 38.487 -0.074 0.000 1.003 154 N HN 0.309 nan 8.380 nan 0.000 0.424 155 I N 0.574 121.039 120.570 -0.176 0.000 2.226 155 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 155 I C 2.475 178.510 176.117 -0.137 0.000 1.100 155 I CA 1.066 62.218 61.300 -0.248 0.000 1.374 155 I CB -0.404 37.338 38.000 -0.430 0.000 1.057 155 I HN 0.320 nan 8.210 nan 0.000 0.413 156 H N 1.520 120.509 119.070 -0.135 0.000 2.321 156 H HA -0.162 4.393 4.556 -0.002 0.000 0.300 156 H C 2.253 177.553 175.328 -0.047 0.000 1.087 156 H CA 1.653 57.665 56.048 -0.060 0.000 1.319 156 H CB 0.228 30.025 29.762 0.058 0.000 1.379 156 H HN 0.317 nan 8.280 nan 0.000 0.501 157 A N 1.290 123.999 122.820 -0.185 0.000 1.940 157 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 157 A C 2.707 180.186 177.584 -0.176 0.000 1.176 157 A CA 1.424 53.337 52.037 -0.207 0.000 0.631 157 A CB -0.830 18.127 19.000 -0.071 0.000 0.814 157 A HN 0.460 nan 8.150 nan 0.000 0.446 158 L N -0.656 120.488 121.223 -0.132 0.000 2.217 158 L HA -0.078 4.260 4.340 -0.002 0.000 0.211 158 L C 2.483 179.299 176.870 -0.089 0.000 1.107 158 L CA 1.635 56.421 54.840 -0.090 0.000 0.783 158 L CB -0.188 41.834 42.059 -0.061 0.000 0.919 158 L HN 0.651 nan 8.230 nan 0.000 0.442 159 T N -5.186 109.288 114.554 -0.133 0.000 3.044 159 T HA 0.290 4.639 4.350 -0.002 0.000 0.260 159 T C 1.658 176.270 174.700 -0.147 0.000 1.019 159 T CA 0.372 62.404 62.100 -0.114 0.000 0.921 159 T CB 0.468 69.245 68.868 -0.152 0.000 1.053 159 T HN 0.135 nan 8.240 nan 0.000 0.533 160 A N 2.367 125.046 122.820 -0.235 0.000 1.877 160 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 160 A C 1.476 178.991 177.584 -0.115 0.000 1.186 160 A CA 0.703 52.597 52.037 -0.238 0.000 0.620 160 A CB -0.322 18.392 19.000 -0.476 0.000 0.822 160 A HN 0.676 nan 8.150 nan 0.000 0.443 161 Q N -0.681 119.058 119.800 -0.101 0.000 2.325 161 Q HA 0.524 4.863 4.340 -0.002 0.000 0.262 161 Q C 0.118 176.092 176.000 -0.044 0.000 0.968 161 Q CA -0.036 55.733 55.803 -0.057 0.000 0.877 161 Q CB 0.990 29.700 28.738 -0.048 0.000 1.253 161 Q HN 1.179 nan 8.270 nan 0.000 0.448 162 G N 1.956 110.738 108.800 -0.029 0.000 2.409 162 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.421 162 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.421 162 G C -0.949 173.945 174.900 -0.009 0.000 1.259 162 G CA -0.406 44.683 45.100 -0.019 0.000 1.011 162 G HN 1.117 nan 8.290 nan 0.000 0.497 163 T N -2.246 112.310 114.554 0.003 0.000 2.840 163 T HA 0.749 5.098 4.350 -0.002 0.000 0.287 163 T C -0.264 174.461 174.700 0.040 0.000 0.991 163 T CA 0.233 62.348 62.100 0.025 0.000 0.964 163 T CB 1.694 70.582 68.868 0.033 0.000 0.954 163 T HN 1.224 nan 8.240 nan 0.000 0.438 164 S N 3.202 118.950 115.700 0.081 0.000 2.451 164 S HA 0.405 4.874 4.470 -0.002 0.000 0.301 164 S C 0.271 174.989 174.600 0.196 0.000 1.116 164 S CA -1.074 57.198 58.200 0.120 0.000 1.093 164 S CB 0.854 64.154 63.200 0.167 0.000 1.017 164 S HN 0.884 nan 8.310 nan 0.000 0.482 165 E N 1.651 121.964 120.200 0.187 0.000 2.374 165 E HA 0.464 4.813 4.350 -0.002 0.000 0.260 165 E C -0.726 176.124 176.600 0.417 0.000 1.101 165 E CA -0.803 55.770 56.400 0.288 0.000 0.907 165 E CB 0.572 30.429 29.700 0.262 0.000 1.014 165 E HN 0.318 nan 8.360 nan 0.000 0.427 166 L N 0.920 122.383 121.223 0.400 0.000 2.346 166 L HA 0.511 4.850 4.340 -0.002 0.000 0.274 166 L C -0.902 176.120 176.870 0.252 0.000 1.007 166 L CA -0.607 54.394 54.840 0.269 0.000 0.818 166 L CB 1.767 43.837 42.059 0.017 0.000 1.284 166 L HN 0.676 nan 8.230 nan 0.000 0.424 167 R N 2.210 122.710 120.500 0.001 0.000 2.628 167 R HA 0.691 5.030 4.340 -0.002 0.000 0.288 167 R C -1.408 174.766 176.300 -0.209 0.000 0.980 167 R CA -0.426 55.570 56.100 -0.173 0.000 0.891 167 R CB 2.005 31.866 30.300 -0.731 0.000 1.188 167 R HN 0.777 nan 8.270 nan 0.000 0.450 168 T N 2.759 117.232 114.554 -0.135 0.000 2.792 168 T HA 0.312 4.661 4.350 -0.002 0.000 0.280 168 T C -1.240 173.278 174.700 -0.302 0.000 0.990 168 T CA -0.620 61.333 62.100 -0.246 0.000 0.960 168 T CB 1.123 69.820 68.868 -0.286 0.000 0.939 168 T HN 0.409 nan 8.240 nan 0.000 0.439 169 D N 3.173 123.395 120.400 -0.297 0.000 2.278 169 D HA 0.527 5.166 4.640 -0.002 0.000 0.245 169 D C -0.583 175.542 176.300 -0.291 0.000 1.052 169 D CA -0.299 53.573 54.000 -0.215 0.000 0.834 169 D CB 1.991 42.754 40.800 -0.062 0.000 1.194 169 D HN 0.340 nan 8.370 nan 0.000 0.481 170 L N 1.355 122.355 121.223 -0.372 0.000 2.386 170 L HA 0.609 4.948 4.340 -0.002 0.000 0.271 170 L C -0.705 176.062 176.870 -0.170 0.000 0.993 170 L CA -1.051 53.500 54.840 -0.481 0.000 0.819 170 L CB 2.439 43.862 42.059 -1.059 0.000 1.294 170 L HN -0.022 nan 8.230 nan 0.000 0.414 171 V N 0.590 120.498 119.914 -0.009 0.000 2.525 171 V HA 0.281 4.400 4.120 -0.002 0.000 0.299 171 V C -0.714 175.518 176.094 0.230 0.000 1.034 171 V CA -0.865 61.511 62.300 0.127 0.000 0.863 171 V CB 1.810 33.673 31.823 0.067 0.000 0.999 171 V HN 0.846 nan 8.190 nan 0.000 0.423 172 D N 2.693 123.254 120.400 0.267 0.000 2.414 172 D HA 0.198 4.837 4.640 -0.002 0.000 0.251 172 D C 0.548 176.908 176.300 0.099 0.000 1.252 172 D CA -0.442 53.699 54.000 0.234 0.000 0.999 172 D CB 0.604 41.464 40.800 0.100 0.000 1.093 172 D HN 0.286 nan 8.370 nan 0.000 0.515 173 F N -1.120 118.960 119.950 0.217 0.000 2.802 173 F HA 0.057 4.583 4.527 -0.002 0.000 0.300 173 F C 1.780 177.644 175.800 0.106 0.000 1.168 173 F CA 0.556 58.636 58.000 0.134 0.000 1.433 173 F CB -0.198 38.856 39.000 0.090 0.000 1.115 173 F HN 0.575 nan 8.300 nan 0.000 0.582 174 E N -0.454 119.883 120.200 0.228 0.000 2.496 174 E HA 0.056 4.405 4.350 -0.002 0.000 0.200 174 E C -0.116 176.537 176.600 0.089 0.000 1.016 174 E CA 0.275 56.759 56.400 0.139 0.000 0.962 174 E CB -0.147 29.615 29.700 0.103 0.000 1.071 174 E HN 0.171 nan 8.360 nan 0.000 0.457 175 D N 0.413 120.863 120.400 0.084 0.000 3.099 175 D HA -0.133 4.506 4.640 -0.002 0.000 0.213 175 D C -1.041 175.305 176.300 0.077 0.000 1.121 175 D CA 0.531 54.570 54.000 0.064 0.000 0.951 175 D CB -1.285 39.546 40.800 0.051 0.000 1.102 175 D HN 0.332 nan 8.370 nan 0.000 0.423 176 N N 0.753 119.500 118.700 0.079 0.000 2.488 176 N HA 0.271 5.010 4.740 -0.002 0.000 0.274 176 N C -0.446 175.147 175.510 0.138 0.000 1.111 176 N CA -0.135 52.966 53.050 0.086 0.000 0.974 176 N CB 0.684 39.192 38.487 0.034 0.000 1.089 176 N HN 0.261 nan 8.380 nan 0.000 0.465 177 Y N 1.382 121.690 120.300 0.014 0.000 2.341 177 Y HA 0.314 4.863 4.550 -0.002 0.000 0.337 177 Y C -0.610 175.305 175.900 0.025 0.000 1.014 177 Y CA -0.460 57.642 58.100 0.003 0.000 1.111 177 Y CB 0.952 39.402 38.460 -0.016 0.000 1.194 177 Y HN 0.392 nan 8.280 nan 0.000 0.462 178 Q N 6.200 125.562 119.800 -0.730 0.000 2.421 178 Q HA 0.541 4.880 4.340 -0.002 0.000 0.280 178 Q C -1.719 173.851 176.000 -0.716 0.000 1.085 178 Q CA -1.049 54.393 55.803 -0.600 0.000 0.807 178 Q CB 3.225 31.758 28.738 -0.341 0.000 1.405 178 Q HN 0.752 nan 8.270 nan 0.000 0.419 179 F N -1.244 118.309 119.950 -0.662 0.000 2.662 179 F HA 0.947 5.474 4.527 -0.001 0.000 0.312 179 F C -1.754 173.857 175.800 -0.314 0.000 1.113 179 F CA -1.080 56.604 58.000 -0.527 0.000 0.951 179 F CB 1.258 39.996 39.000 -0.437 0.000 1.344 179 F HN 0.566 nan 8.300 nan 0.000 0.462 180 A N 2.053 124.697 122.820 -0.293 0.000 2.454 180 A HA 0.797 5.116 4.320 -0.002 0.000 0.302 180 A C -1.588 175.998 177.584 0.004 0.000 1.079 180 A CA -0.919 51.032 52.037 -0.144 0.000 0.731 180 A CB 2.085 21.206 19.000 0.201 0.000 1.299 180 A HN 0.886 nan 8.150 nan 0.000 0.413 181 K N 0.886 121.151 120.400 -0.225 0.000 2.468 181 K HA 0.618 4.937 4.320 -0.002 0.000 0.252 181 K C -2.205 174.160 176.600 -0.392 0.000 0.932 181 K CA -0.410 55.812 56.287 -0.108 0.000 0.794 181 K CB 1.629 34.138 32.500 0.015 0.000 1.241 181 K HN 0.691 nan 8.250 nan 0.000 0.428 182 Y N 1.267 121.639 120.300 0.120 0.000 2.462 182 Y HA 0.280 4.829 4.550 -0.002 0.000 0.346 182 Y C 0.931 176.918 175.900 0.144 0.000 0.976 182 Y CA -0.973 57.217 58.100 0.150 0.000 1.044 182 Y CB 1.865 40.456 38.460 0.219 0.000 1.230 182 Y HN 0.650 nan 8.280 nan 0.000 0.455 183 R N 1.442 122.089 120.500 0.244 0.000 2.091 183 R HA -0.060 4.279 4.340 -0.002 0.000 0.238 183 R C -0.198 176.219 176.300 0.196 0.000 1.136 183 R CA 1.627 57.830 56.100 0.172 0.000 0.959 183 R CB -0.063 30.310 30.300 0.122 0.000 0.856 183 R HN 0.678 nan 8.270 nan 0.000 0.437 184 S N -2.330 113.512 115.700 0.235 0.000 2.579 184 S HA 0.585 5.054 4.470 -0.002 0.000 0.272 184 S C -1.157 173.611 174.600 0.280 0.000 1.141 184 S CA -0.970 57.358 58.200 0.213 0.000 0.843 184 S CB 1.728 65.003 63.200 0.126 0.000 1.122 184 S HN 0.171 nan 8.310 nan 0.000 0.468 185 F N 1.391 121.374 119.950 0.055 0.000 2.604 185 F HA 0.746 5.272 4.527 -0.002 0.000 0.316 185 F C -1.334 174.446 175.800 -0.033 0.000 1.136 185 F CA -0.347 57.650 58.000 -0.005 0.000 0.989 185 F CB 1.514 40.533 39.000 0.032 0.000 1.258 185 F HN 1.092 nan 8.300 nan 0.000 0.451 186 K N 5.474 125.362 120.400 -0.854 0.000 2.562 186 K HA 0.720 5.039 4.320 -0.002 0.000 0.267 186 K C -2.218 173.951 176.600 -0.717 0.000 0.938 186 K CA -0.874 54.977 56.287 -0.725 0.000 0.840 186 K CB 2.391 34.724 32.500 -0.277 0.000 1.390 186 K HN 0.824 nan 8.250 nan 0.000 0.428 187 V N 0.213 119.857 119.914 -0.449 0.000 2.495 187 V HA 0.864 4.983 4.120 -0.002 0.000 0.298 187 V C 0.196 176.355 176.094 0.110 0.000 1.031 187 V CA -0.309 61.912 62.300 -0.132 0.000 0.871 187 V CB 0.928 32.772 31.823 0.034 0.000 0.988 187 V HN 1.036 nan 8.190 nan 0.000 0.432 188 A N 4.241 127.110 122.820 0.080 0.000 2.325 188 A HA 0.505 4.824 4.320 -0.002 0.000 0.260 188 A C 0.426 177.874 177.584 -0.226 0.000 1.133 188 A CA 0.302 52.341 52.037 0.004 0.000 0.801 188 A CB -0.072 18.922 19.000 -0.010 0.000 1.092 188 A HN 1.190 nan 8.150 nan 0.000 0.504 189 D N -1.150 118.920 120.400 -0.550 0.000 2.478 189 D HA 0.069 4.708 4.640 -0.002 0.000 0.269 189 D C 0.808 176.759 176.300 -0.582 0.000 1.232 189 D CA -0.048 53.533 54.000 -0.698 0.000 1.059 189 D CB 0.119 40.531 40.800 -0.647 0.000 1.104 189 D HN 0.669 nan 8.370 nan 0.000 0.566 190 E N -0.568 119.250 120.200 -0.638 0.000 2.118 190 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 190 E C 1.980 178.384 176.600 -0.327 0.000 0.992 190 E CA 1.307 57.236 56.400 -0.785 0.000 0.804 190 E CB -0.302 29.241 29.700 -0.261 0.000 0.741 190 E HN 0.528 nan 8.360 nan 0.000 0.458 191 A N 0.700 123.402 122.820 -0.196 0.000 1.978 191 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 191 A C 1.714 179.241 177.584 -0.095 0.000 1.170 191 A CA 1.702 53.675 52.037 -0.107 0.000 0.636 191 A CB -0.318 18.640 19.000 -0.071 0.000 0.810 191 A HN 0.204 nan 8.150 nan 0.000 0.448 192 E N -0.984 119.144 120.200 -0.119 0.000 2.437 192 E HA 0.223 4.572 4.350 -0.002 0.000 0.189 192 E C -0.180 176.418 176.600 -0.003 0.000 1.054 192 E CA -0.059 56.310 56.400 -0.052 0.000 0.874 192 E CB -0.068 29.610 29.700 -0.037 0.000 1.011 192 E HN 0.517 nan 8.360 nan 0.000 0.474 193 K N -0.515 119.860 120.400 -0.042 0.000 3.117 193 K HA -0.241 4.078 4.320 -0.002 0.000 0.269 193 K C -0.953 175.828 176.600 0.303 0.000 1.098 193 K CA 0.404 56.787 56.287 0.159 0.000 0.785 193 K CB -1.926 30.708 32.500 0.223 0.000 1.242 193 K HN 0.286 nan 8.250 nan 0.000 0.491 194 Y N -1.967 118.462 120.300 0.216 0.000 3.305 194 Y HA -0.337 4.212 4.550 -0.002 0.000 0.212 194 Y C 0.811 176.917 175.900 0.343 0.000 1.248 194 Y CA 0.754 58.959 58.100 0.175 0.000 1.359 194 Y CB -2.045 36.447 38.460 0.053 0.000 1.407 194 Y HN 0.503 nan 8.280 nan 0.000 0.572 195 N N 1.135 120.029 118.700 0.325 0.000 2.411 195 N HA 0.070 4.809 4.740 -0.002 0.000 0.261 195 N C -0.062 175.517 175.510 0.115 0.000 1.248 195 N CA -0.172 53.030 53.050 0.253 0.000 0.885 195 N CB 0.499 39.058 38.487 0.120 0.000 1.062 195 N HN 0.410 nan 8.380 nan 0.000 0.471 196 L N 5.265 126.456 121.223 -0.053 0.000 2.361 196 L HA 0.214 4.553 4.340 -0.002 0.000 0.278 196 L C -0.870 175.830 176.870 -0.284 0.000 1.113 196 L CA -0.210 54.343 54.840 -0.478 0.000 0.849 196 L CB 0.875 42.287 42.059 -1.079 0.000 1.155 196 L HN 0.237 nan 8.230 nan 0.000 0.452 197 V N 7.090 126.830 119.914 -0.290 0.000 2.293 197 V HA 0.347 4.466 4.120 -0.002 0.000 0.275 197 V C -0.298 175.697 176.094 -0.165 0.000 1.021 197 V CA -0.517 61.677 62.300 -0.177 0.000 0.815 197 V CB 0.988 32.733 31.823 -0.131 0.000 1.025 197 V HN 0.618 nan 8.190 nan 0.000 0.448 198 L N 4.946 126.114 121.223 -0.092 0.000 2.287 198 L HA 0.868 5.207 4.340 -0.002 0.000 0.287 198 L C 0.787 177.706 176.870 0.082 0.000 1.022 198 L CA 0.426 55.263 54.840 -0.006 0.000 0.814 198 L CB 1.359 43.389 42.059 -0.048 0.000 1.217 198 L HN 0.618 nan 8.230 nan 0.000 0.420 199 G N 3.057 111.945 108.800 0.147 0.000 2.553 199 G HA2 0.510 4.469 3.960 -0.002 0.000 0.278 199 G HA3 0.510 4.469 3.960 -0.002 0.000 0.278 199 G C -0.488 174.580 174.900 0.280 0.000 1.349 199 G CA -0.219 44.988 45.100 0.178 0.000 1.037 199 G HN 0.987 nan 8.290 nan 0.000 0.508 200 A N -0.936 122.027 122.820 0.237 0.000 2.445 200 A HA 0.457 4.776 4.320 -0.002 0.000 0.242 200 A C -0.225 177.541 177.584 0.304 0.000 1.075 200 A CA -0.420 51.770 52.037 0.256 0.000 0.777 200 A CB 0.096 19.191 19.000 0.158 0.000 1.013 200 A HN 0.790 nan 8.150 nan 0.000 0.493 201 F N 3.051 123.071 119.950 0.116 0.000 2.495 201 F HA 0.344 4.870 4.527 -0.002 0.000 0.365 201 F C 0.766 176.487 175.800 -0.132 0.000 1.090 201 F CA 0.156 58.050 58.000 -0.177 0.000 1.235 201 F CB 0.807 39.731 39.000 -0.126 0.000 1.119 201 F HN 0.190 nan 8.300 nan 0.000 0.562 202 V N 4.146 123.524 119.914 -0.893 0.000 2.788 202 V HA 0.156 4.275 4.120 -0.002 0.000 0.241 202 V C -0.138 175.487 176.094 -0.783 0.000 1.083 202 V CA 1.209 63.162 62.300 -0.578 0.000 1.103 202 V CB -0.354 31.294 31.823 -0.292 0.000 0.800 202 V HN 0.890 nan 8.190 nan 0.000 0.476 203 E N -1.387 118.075 120.200 -1.230 0.000 2.421 203 E HA 0.516 4.865 4.350 -0.002 0.000 0.278 203 E C -0.615 175.490 176.600 -0.825 0.000 1.141 203 E CA -0.363 55.516 56.400 -0.868 0.000 0.880 203 E CB 1.230 30.742 29.700 -0.313 0.000 1.381 203 E HN 0.444 nan 8.360 nan 0.000 0.436 204 G N 0.020 108.492 108.800 -0.547 0.000 2.326 204 G HA2 0.207 4.165 3.960 -0.002 0.000 0.299 204 G HA3 0.207 4.165 3.960 -0.002 0.000 0.299 204 G C 0.274 174.851 174.900 -0.538 0.000 1.643 204 G CA -0.054 44.458 45.100 -0.979 0.000 0.916 204 G HN 0.983 nan 8.290 nan 0.000 0.700 205 S N 0.496 115.792 115.700 -0.674 0.000 2.400 205 S HA -0.020 4.449 4.470 -0.002 0.000 0.232 205 S C 2.533 177.004 174.600 -0.215 0.000 1.025 205 S CA 2.029 60.052 58.200 -0.296 0.000 0.993 205 S CB -0.066 63.013 63.200 -0.202 0.000 0.808 205 S HN 2.022 nan 8.310 nan 0.000 0.478 206 A N 1.584 124.224 122.820 -0.299 0.000 2.119 206 A HA 0.489 4.808 4.320 -0.002 0.000 0.217 206 A C 1.444 179.102 177.584 0.124 0.000 1.153 206 A CA 0.704 52.642 52.037 -0.165 0.000 0.692 206 A CB -1.326 17.379 19.000 -0.491 0.000 0.799 206 A HN 1.670 nan 8.150 nan 0.000 0.458 207 G N -0.749 108.102 108.800 0.086 0.000 2.758 207 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.686 207 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.686 207 G C -0.650 174.268 174.900 0.031 0.000 1.389 207 G CA -0.081 45.035 45.100 0.026 0.000 0.845 207 G HN 0.583 nan 8.290 nan 0.000 0.572 208 D N -0.389 119.698 120.400 -0.521 0.000 2.352 208 D HA 0.552 5.191 4.640 -0.002 0.000 0.245 208 D C 0.882 177.067 176.300 -0.192 0.000 1.224 208 D CA 0.398 54.131 54.000 -0.446 0.000 0.879 208 D CB 0.308 40.541 40.800 -0.945 0.000 1.057 208 D HN 0.405 nan 8.370 nan 0.000 0.491 209 S N 3.422 118.976 115.700 -0.244 0.000 2.711 209 S HA 0.161 4.630 4.470 -0.002 0.000 0.247 209 S C 0.408 174.705 174.600 -0.506 0.000 1.079 209 S CA -0.459 57.320 58.200 -0.701 0.000 1.050 209 S CB 0.373 62.624 63.200 -1.582 0.000 0.885 209 S HN 0.487 nan 8.310 nan 0.000 0.498 210 L N 0.432 121.649 121.223 -0.011 0.000 2.902 210 L HA 0.308 4.647 4.340 -0.002 0.000 0.254 210 L C 1.915 178.900 176.870 0.192 0.000 1.115 210 L CA 1.094 56.010 54.840 0.126 0.000 0.947 210 L CB -0.589 41.477 42.059 0.011 0.000 1.369 210 L HN 0.151 nan 8.230 nan 0.000 0.538 211 T N -0.131 114.560 114.554 0.228 0.000 2.737 211 T HA -0.251 4.098 4.350 -0.002 0.000 0.269 211 T C 1.631 176.442 174.700 0.185 0.000 1.040 211 T CA 2.195 64.421 62.100 0.209 0.000 1.142 211 T CB -0.505 68.494 68.868 0.218 0.000 0.861 211 T HN 0.319 nan 8.240 nan 0.000 0.456 212 F N 1.563 121.523 119.950 0.017 0.000 2.154 212 F HA -0.203 4.322 4.527 -0.002 0.000 0.301 212 F C 2.140 177.874 175.800 -0.110 0.000 1.087 212 F CA 1.481 59.441 58.000 -0.067 0.000 1.274 212 F CB -0.174 38.751 39.000 -0.125 0.000 1.009 212 F HN 0.344 nan 8.300 nan 0.000 0.485 213 H N -0.674 118.526 119.070 0.217 0.000 2.524 213 H HA 0.090 4.645 4.556 -0.002 0.000 0.280 213 H C 0.110 175.427 175.328 -0.019 0.000 1.018 213 H CA -0.067 56.063 56.048 0.136 0.000 1.165 213 H CB -0.772 29.121 29.762 0.218 0.000 1.411 213 H HN 0.205 nan 8.280 nan 0.000 0.569 214 N N 1.880 120.601 118.700 0.035 0.000 2.492 214 N HA -0.124 4.615 4.740 -0.002 0.000 0.262 214 N C 0.406 175.897 175.510 -0.031 0.000 1.202 214 N CA 0.295 53.327 53.050 -0.029 0.000 0.926 214 N CB 0.293 38.775 38.487 -0.009 0.000 1.078 214 N HN 0.119 nan 8.380 nan 0.000 0.454 215 N N 0.514 119.187 118.700 -0.045 0.000 2.783 215 N HA -0.238 4.501 4.740 -0.002 0.000 0.247 215 N C -1.719 173.815 175.510 0.041 0.000 1.089 215 N CA 0.794 53.838 53.050 -0.009 0.000 0.690 215 N CB -1.039 37.440 38.487 -0.012 0.000 0.991 215 N HN 0.744 nan 8.380 nan 0.000 0.552 216 Q N -0.410 119.448 119.800 0.097 0.000 2.359 216 Q HA 0.661 5.000 4.340 -0.002 0.000 0.274 216 Q C -0.774 175.431 176.000 0.342 0.000 1.074 216 Q CA -0.529 55.391 55.803 0.195 0.000 0.810 216 Q CB 1.557 30.442 28.738 0.245 0.000 1.342 216 Q HN 0.241 nan 8.270 nan 0.000 0.427 217 S N 2.075 117.972 115.700 0.328 0.000 2.579 217 S HA 0.307 4.775 4.470 -0.002 0.000 0.275 217 S C -0.382 174.511 174.600 0.488 0.000 1.345 217 S CA -0.350 58.094 58.200 0.406 0.000 1.031 217 S CB 0.118 63.486 63.200 0.281 0.000 0.892 217 S HN 0.527 nan 8.310 nan 0.000 0.529 218 F N 1.758 121.899 119.950 0.318 0.000 2.418 218 F HA 0.383 4.909 4.527 -0.002 0.000 0.341 218 F C 0.581 176.514 175.800 0.222 0.000 1.120 218 F CA 0.246 58.238 58.000 -0.013 0.000 1.232 218 F CB 0.628 39.542 39.000 -0.143 0.000 1.175 218 F HN 0.398 nan 8.300 nan 0.000 0.569 219 S N 2.088 117.545 115.700 -0.405 0.000 2.548 219 S HA 0.695 5.163 4.470 -0.002 0.000 0.286 219 S C -0.626 173.863 174.600 -0.184 0.000 1.098 219 S CA -0.616 57.572 58.200 -0.020 0.000 0.930 219 S CB 1.824 65.127 63.200 0.171 0.000 1.070 219 S HN 0.805 nan 8.310 nan 0.000 0.480 220 T N -1.071 113.540 114.554 0.095 0.000 2.864 220 T HA 0.446 4.795 4.350 -0.002 0.000 0.289 220 T C 1.041 175.783 174.700 0.070 0.000 1.082 220 T CA -1.049 61.073 62.100 0.037 0.000 1.009 220 T CB 1.137 70.109 68.868 0.174 0.000 1.234 220 T HN 0.580 nan 8.240 nan 0.000 0.526 221 K N 0.523 120.926 120.400 0.005 0.000 2.113 221 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 221 K C 0.989 177.588 176.600 -0.001 0.000 1.047 221 K CA 2.100 58.374 56.287 -0.022 0.000 0.928 221 K CB -0.508 31.842 32.500 -0.251 0.000 0.716 221 K HN 0.700 nan 8.250 nan 0.000 0.446 222 D N -0.224 120.187 120.400 0.019 0.000 2.363 222 D HA -0.017 4.622 4.640 -0.002 0.000 0.214 222 D C -0.127 176.182 176.300 0.015 0.000 1.093 222 D CA 0.024 54.035 54.000 0.020 0.000 0.837 222 D CB 0.306 41.123 40.800 0.027 0.000 0.948 222 D HN 0.108 nan 8.370 nan 0.000 0.507 223 Q N 1.260 121.085 119.800 0.041 0.000 2.878 223 Q HA 0.164 4.503 4.340 -0.002 0.000 0.232 223 Q C -1.699 174.313 176.000 0.019 0.000 0.893 223 Q CA -0.336 55.446 55.803 -0.035 0.000 0.742 223 Q CB 1.603 30.260 28.738 -0.136 0.000 1.354 223 Q HN 0.128 nan 8.270 nan 0.000 0.466 224 D N 1.650 122.052 120.400 0.004 0.000 2.365 224 D HA 0.160 4.799 4.640 -0.002 0.000 0.237 224 D C 0.177 176.500 176.300 0.038 0.000 1.190 224 D CA 0.079 54.102 54.000 0.038 0.000 0.867 224 D CB 0.599 41.413 40.800 0.024 0.000 1.050 224 D HN 0.143 nan 8.370 nan 0.000 0.491 225 N N 3.352 122.105 118.700 0.088 0.000 2.282 225 N HA 0.089 4.828 4.740 -0.002 0.000 0.240 225 N C -0.640 174.952 175.510 0.138 0.000 1.182 225 N CA -0.290 52.818 53.050 0.096 0.000 0.874 225 N CB 0.371 38.930 38.487 0.120 0.000 1.126 225 N HN 0.578 nan 8.380 nan 0.000 0.516 226 D N -0.314 120.176 120.400 0.149 0.000 2.447 226 D HA 0.125 4.764 4.640 -0.002 0.000 0.265 226 D C 0.767 177.146 176.300 0.132 0.000 1.250 226 D CA -0.380 53.732 54.000 0.187 0.000 1.046 226 D CB 0.793 41.730 40.800 0.228 0.000 1.095 226 D HN -0.083 nan 8.370 nan 0.000 0.555 227 L N -0.556 120.748 121.223 0.135 0.000 3.062 227 L HA 0.284 4.623 4.340 -0.002 0.000 0.255 227 L C 0.378 177.299 176.870 0.086 0.000 1.274 227 L CA -0.383 54.510 54.840 0.090 0.000 1.047 227 L CB -0.784 41.316 42.059 0.067 0.000 1.402 227 L HN 0.402 nan 8.230 nan 0.000 0.550 228 N N -0.091 118.664 118.700 0.092 0.000 2.272 228 N HA 0.134 4.873 4.740 -0.002 0.000 0.305 228 N C 1.021 176.561 175.510 0.050 0.000 1.103 228 N CA 0.021 53.118 53.050 0.079 0.000 0.791 228 N CB 2.213 40.762 38.487 0.103 0.000 1.356 228 N HN 0.060 nan 8.380 nan 0.000 0.486 229 T N -0.536 114.039 114.554 0.035 0.000 2.962 229 T HA 0.069 4.418 4.350 -0.002 0.000 0.270 229 T C 1.155 175.860 174.700 0.009 0.000 1.088 229 T CA 0.683 62.795 62.100 0.019 0.000 1.127 229 T CB -0.187 68.689 68.868 0.013 0.000 0.883 229 T HN 0.485 nan 8.240 nan 0.000 0.493 230 G N 0.652 109.456 108.800 0.006 0.000 2.543 230 G HA2 0.436 4.395 3.960 -0.002 0.000 0.267 230 G HA3 0.436 4.395 3.960 -0.002 0.000 0.267 230 G C -0.840 174.051 174.900 -0.014 0.000 1.406 230 G CA -1.136 43.955 45.100 -0.016 0.000 1.048 230 G HN 0.462 nan 8.290 nan 0.000 0.548 231 N N -1.201 117.474 118.700 -0.041 0.000 2.558 231 N HA 0.227 4.966 4.740 -0.002 0.000 0.242 231 N C 1.030 176.477 175.510 -0.104 0.000 0.979 231 N CA -0.752 52.273 53.050 -0.041 0.000 0.931 231 N CB 0.739 39.211 38.487 -0.025 0.000 1.122 231 N HN 0.307 nan 8.380 nan 0.000 0.508 232 c N 2.213 120.742 118.600 -0.119 0.000 2.425 232 c HA -0.116 4.452 4.570 -0.002 0.000 0.277 232 c C 2.677 176.504 174.090 -0.438 0.000 1.280 232 c CA 1.063 57.231 56.329 -0.268 0.000 1.744 232 c CB -1.275 41.004 42.510 -0.385 0.000 1.989 232 c HN 0.902 nan 8.230 nan 0.000 0.491 233 A N 0.082 122.728 122.820 -0.290 0.000 2.019 233 A HA -0.067 4.252 4.320 -0.002 0.000 0.219 233 A C 2.234 179.875 177.584 0.095 0.000 1.164 233 A CA 1.995 54.018 52.037 -0.022 0.000 0.644 233 A CB -0.473 18.611 19.000 0.139 0.000 0.805 233 A HN 0.411 nan 8.150 nan 0.000 0.449 234 V N -0.681 119.244 119.914 0.019 0.000 2.446 234 V HA -0.188 3.931 4.120 -0.002 0.000 0.244 234 V C 2.519 178.529 176.094 -0.141 0.000 1.039 234 V CA 1.852 64.176 62.300 0.039 0.000 1.045 234 V CB -0.580 31.262 31.823 0.032 0.000 0.681 234 V HN 0.554 nan 8.190 nan 0.000 0.459 235 M N -0.879 118.535 119.600 -0.311 0.000 2.213 235 M HA -0.088 4.391 4.480 -0.002 0.000 0.263 235 M C 1.288 177.170 176.300 -0.697 0.000 1.062 235 M CA 2.096 57.030 55.300 -0.610 0.000 1.105 235 M CB -0.112 31.893 32.600 -0.992 0.000 1.385 235 M HN 0.334 nan 8.290 nan 0.000 0.417 236 F N -0.509 119.390 119.950 -0.085 0.000 2.688 236 F HA 0.236 4.762 4.527 -0.002 0.000 0.310 236 F C 0.316 176.082 175.800 -0.056 0.000 1.098 236 F CA -0.545 57.427 58.000 -0.046 0.000 1.228 236 F CB -0.235 38.789 39.000 0.039 0.000 1.042 236 F HN 0.077 nan 8.300 nan 0.000 0.557 237 Q N 0.395 120.202 119.800 0.011 0.000 2.451 237 Q HA -0.160 4.179 4.340 -0.002 0.000 0.305 237 Q C 0.466 176.523 176.000 0.095 0.000 1.345 237 Q CA 0.629 56.340 55.803 -0.154 0.000 0.854 237 Q CB -1.829 26.704 28.738 -0.341 0.000 1.162 237 Q HN 0.618 nan 8.270 nan 0.000 0.440 238 G N -1.036 107.940 108.800 0.293 0.000 2.846 238 G HA2 0.880 4.839 3.960 -0.002 0.000 0.299 238 G HA3 0.880 4.839 3.960 -0.002 0.000 0.299 238 G C -1.804 173.248 174.900 0.254 0.000 1.242 238 G CA -0.142 45.136 45.100 0.296 0.000 0.800 238 G HN 0.570 nan 8.290 nan 0.000 0.538 239 A N -1.025 121.803 122.820 0.013 0.000 2.459 239 A HA 0.790 5.109 4.320 -0.002 0.000 0.296 239 A C -1.458 175.729 177.584 -0.662 0.000 1.039 239 A CA -0.392 51.381 52.037 -0.439 0.000 0.698 239 A CB 1.139 19.526 19.000 -1.022 0.000 1.261 239 A HN 1.145 nan 8.150 nan 0.000 0.405 240 W N 2.097 122.484 121.300 -1.521 0.000 2.882 240 W HA 0.302 4.961 4.660 -0.002 0.000 0.382 240 W C -1.353 174.429 176.519 -1.228 0.000 1.143 240 W CA -0.724 55.750 57.345 -1.451 0.000 1.155 240 W CB 0.783 29.400 29.460 -1.405 0.000 1.466 240 W HN 0.738 nan 8.180 nan 0.000 0.570 241 W N 3.968 124.835 121.300 -0.722 0.000 1.496 241 W HA 0.154 4.812 4.660 -0.002 0.000 0.422 241 W C -0.673 175.952 176.519 0.178 0.000 0.638 241 W CA -0.267 56.953 57.345 -0.208 0.000 2.105 241 W CB -1.066 28.302 29.460 -0.153 0.000 1.639 241 W HN 0.038 nan 8.180 nan 0.000 0.304 242 Y N 1.404 121.961 120.300 0.428 0.000 2.610 242 Y HA -0.075 4.474 4.550 -0.002 0.000 0.332 242 Y C 1.353 177.498 175.900 0.408 0.000 1.201 242 Y CA 0.836 59.256 58.100 0.533 0.000 1.465 242 Y CB 0.825 39.509 38.460 0.374 0.000 1.283 242 Y HN 0.135 nan 8.280 nan 0.000 0.563 243 K N 1.326 122.055 120.400 0.547 0.000 3.956 243 K HA 0.213 4.532 4.320 -0.002 0.000 0.194 243 K C -0.083 176.671 176.600 0.257 0.000 1.153 243 K CA -0.174 56.266 56.287 0.254 0.000 1.676 243 K CB 0.355 32.832 32.500 -0.039 0.000 2.322 243 K HN 0.729 nan 8.250 nan 0.000 0.493 244 N N 0.061 118.909 118.700 0.246 0.000 2.703 244 N HA 0.198 4.937 4.740 -0.002 0.000 0.283 244 N C -0.767 174.903 175.510 0.266 0.000 1.851 244 N CA -0.443 52.742 53.050 0.225 0.000 0.826 244 N CB 0.675 39.242 38.487 0.134 0.000 1.239 244 N HN 0.290 nan 8.380 nan 0.000 0.495 245 c N -0.222 118.549 118.600 0.285 0.000 2.374 245 c HA 0.291 4.860 4.570 -0.002 0.000 0.412 245 c C 0.285 174.731 174.090 0.593 0.000 1.421 245 c CA 0.121 56.684 56.329 0.391 0.000 2.484 245 c CB -0.237 42.513 42.510 0.400 0.000 2.598 245 c HN 0.723 nan 8.230 nan 0.000 0.584 246 H N -2.146 117.081 119.070 0.262 0.000 3.014 246 H HA 0.285 4.840 4.556 -0.002 0.000 0.337 246 H C -0.861 174.475 175.328 0.014 0.000 1.320 246 H CA -0.103 56.141 56.048 0.327 0.000 1.128 246 H CB 1.327 31.365 29.762 0.460 0.000 1.862 246 H HN -0.137 nan 8.280 nan 0.000 0.536 247 T N 0.839 115.604 114.554 0.351 0.000 3.009 247 T HA 0.177 4.526 4.350 -0.002 0.000 0.267 247 T C -0.398 174.299 174.700 -0.005 0.000 0.942 247 T CA 0.655 62.730 62.100 -0.042 0.000 0.883 247 T CB 0.019 68.567 68.868 -0.533 0.000 1.192 247 T HN 0.753 nan 8.240 nan 0.000 0.524 248 S N 0.999 116.798 115.700 0.165 0.000 2.541 248 S HA 0.706 5.175 4.470 -0.002 0.000 0.271 248 S C -1.069 173.053 174.600 -0.796 0.000 1.133 248 S CA -0.807 57.261 58.200 -0.220 0.000 0.876 248 S CB 1.928 64.937 63.200 -0.319 0.000 1.105 248 S HN 0.007 nan 8.310 nan 0.000 0.470 249 N N 0.923 119.076 118.700 -0.911 0.000 2.636 249 N HA 0.283 5.022 4.740 -0.002 0.000 0.287 249 N C -0.128 174.862 175.510 -0.866 0.000 1.817 249 N CA -0.258 52.076 53.050 -1.194 0.000 0.842 249 N CB 0.091 38.014 38.487 -0.938 0.000 1.353 249 N HN 0.483 nan 8.380 nan 0.000 0.500 250 L N 0.118 120.674 121.223 -1.112 0.000 2.353 250 L HA 0.133 4.472 4.340 -0.002 0.000 0.220 250 L C 0.972 177.674 176.870 -0.279 0.000 1.133 250 L CA 1.061 55.620 54.840 -0.469 0.000 0.798 250 L CB -0.398 41.556 42.059 -0.176 0.000 0.922 250 L HN 0.338 nan 8.230 nan 0.000 0.445 251 N N -0.541 117.999 118.700 -0.266 0.000 2.276 251 N HA 0.127 4.866 4.740 -0.002 0.000 0.212 251 N C 0.898 176.442 175.510 0.057 0.000 1.127 251 N CA 0.344 53.424 53.050 0.050 0.000 0.834 251 N CB 0.285 38.994 38.487 0.369 0.000 1.014 251 N HN 0.222 nan 8.380 nan 0.000 0.491 252 G N -0.011 108.733 108.800 -0.093 0.000 2.570 252 G HA2 0.183 4.142 3.960 -0.002 0.000 0.276 252 G HA3 0.183 4.142 3.960 -0.002 0.000 0.276 252 G C 0.242 175.139 174.900 -0.004 0.000 1.346 252 G CA -0.513 44.565 45.100 -0.036 0.000 1.034 252 G HN 0.105 nan 8.290 nan 0.000 0.512 253 R N -1.123 119.359 120.500 -0.029 0.000 2.543 253 R HA 0.027 4.366 4.340 -0.002 0.000 0.277 253 R C -0.859 175.436 176.300 -0.009 0.000 1.074 253 R CA -0.247 55.851 56.100 -0.004 0.000 1.076 253 R CB 0.696 30.958 30.300 -0.064 0.000 0.993 253 R HN 0.525 nan 8.270 nan 0.000 0.459 254 Y N 3.914 124.189 120.300 -0.042 0.000 2.530 254 Y HA 0.025 4.574 4.550 -0.002 0.000 0.340 254 Y C 0.854 176.734 175.900 -0.035 0.000 1.247 254 Y CA 0.216 58.304 58.100 -0.019 0.000 1.727 254 Y CB -0.161 38.313 38.460 0.023 0.000 1.613 254 Y HN 0.528 nan 8.280 nan 0.000 0.464 255 L N 3.876 124.972 121.223 -0.212 0.000 2.558 255 L HA 0.138 4.477 4.340 -0.002 0.000 0.225 255 L C 0.497 177.227 176.870 -0.233 0.000 1.128 255 L CA 0.135 54.854 54.840 -0.202 0.000 0.868 255 L CB -0.149 41.689 42.059 -0.369 0.000 1.006 255 L HN 0.519 nan 8.230 nan 0.000 0.454 256 R N 0.684 120.970 120.500 -0.355 0.000 2.958 256 R HA -0.128 4.211 4.340 -0.002 0.000 0.277 256 R C 0.536 176.364 176.300 -0.787 0.000 0.940 256 R CA 0.257 56.006 56.100 -0.584 0.000 0.664 256 R CB -2.213 27.821 30.300 -0.444 0.000 1.551 256 R HN 0.577 nan 8.270 nan 0.000 0.455 257 G N -0.351 108.016 108.800 -0.721 0.000 2.508 257 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.220 257 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.220 257 G C -0.021 174.394 174.900 -0.809 0.000 1.287 257 G CA -0.041 44.477 45.100 -0.971 0.000 0.916 257 G HN 1.013 nan 8.290 nan 0.000 0.574 258 T N -0.933 113.337 114.554 -0.473 0.000 2.901 258 T HA 0.584 4.933 4.350 -0.002 0.000 0.301 258 T C 0.110 174.725 174.700 -0.142 0.000 1.012 258 T CA 0.948 62.909 62.100 -0.233 0.000 1.135 258 T CB 0.873 69.721 68.868 -0.034 0.000 0.936 258 T HN 1.967 nan 8.240 nan 0.000 0.539 259 H N -0.052 118.961 119.070 -0.096 0.000 2.806 259 H HA 0.665 5.220 4.556 -0.002 0.000 0.367 259 H C 0.972 176.300 175.328 0.001 0.000 1.136 259 H CA -0.888 55.122 56.048 -0.063 0.000 1.178 259 H CB 1.245 30.959 29.762 -0.079 0.000 1.718 259 H HN 0.603 nan 8.280 nan 0.000 0.540 260 G N 1.178 110.042 108.800 0.106 0.000 2.403 260 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.216 260 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.216 260 G C 0.367 175.367 174.900 0.166 0.000 1.154 260 G CA 0.367 45.519 45.100 0.088 0.000 0.784 260 G HN 0.868 nan 8.290 nan 0.000 0.538 261 S N -0.338 115.501 115.700 0.230 0.000 2.566 261 S HA 0.268 4.737 4.470 -0.002 0.000 0.280 261 S C -0.424 174.411 174.600 0.390 0.000 1.343 261 S CA -0.629 57.721 58.200 0.251 0.000 1.036 261 S CB 0.841 64.130 63.200 0.149 0.000 0.866 261 S HN 0.216 nan 8.310 nan 0.000 0.526 262 F N 2.710 122.764 119.950 0.174 0.000 2.391 262 F HA 0.532 5.058 4.527 -0.002 0.000 0.359 262 F C 0.894 176.863 175.800 0.282 0.000 1.122 262 F CA -0.279 57.829 58.000 0.179 0.000 1.120 262 F CB 0.068 39.123 39.000 0.091 0.000 1.142 262 F HN 1.166 nan 8.300 nan 0.000 0.483 263 A N 4.248 126.896 122.820 -0.287 0.000 2.847 263 A HA -0.331 3.988 4.320 -0.002 0.000 0.263 263 A C 0.884 178.542 177.584 0.123 0.000 1.391 263 A CA 1.347 53.191 52.037 -0.322 0.000 0.866 263 A CB -2.695 15.442 19.000 -1.438 0.000 1.057 263 A HN 0.973 nan 8.150 nan 0.000 0.673 264 N N -0.054 118.735 118.700 0.148 0.000 2.214 264 N HA 0.359 5.098 4.740 -0.002 0.000 0.214 264 N C 0.578 176.021 175.510 -0.113 0.000 1.132 264 N CA 0.878 53.978 53.050 0.082 0.000 0.856 264 N CB -0.188 38.332 38.487 0.055 0.000 1.020 264 N HN 0.810 nan 8.380 nan 0.000 0.509 265 G N 0.239 108.937 108.800 -0.171 0.000 2.671 265 G HA2 0.536 4.495 3.960 -0.002 0.000 0.275 265 G HA3 0.536 4.495 3.960 -0.002 0.000 0.275 265 G C -0.305 174.544 174.900 -0.086 0.000 1.368 265 G CA -0.908 44.055 45.100 -0.229 0.000 1.044 265 G HN 0.190 nan 8.290 nan 0.000 0.543 266 I N 2.333 122.864 120.570 -0.066 0.000 2.352 266 I HA 0.100 4.269 4.170 -0.002 0.000 0.303 266 I C -0.416 175.795 176.117 0.158 0.000 1.194 266 I CA -0.206 61.083 61.300 -0.019 0.000 1.518 266 I CB -0.729 37.254 38.000 -0.029 0.000 1.489 266 I HN 0.126 nan 8.210 nan 0.000 0.702 267 N N 5.301 124.065 118.700 0.107 0.000 2.370 267 N HA 0.386 5.125 4.740 -0.002 0.000 0.303 267 N C -1.318 174.356 175.510 0.273 0.000 1.103 267 N CA -0.490 52.700 53.050 0.234 0.000 0.848 267 N CB 2.650 41.254 38.487 0.195 0.000 1.235 267 N HN 0.499 nan 8.380 nan 0.000 0.496 268 W N 2.974 124.348 121.300 0.124 0.000 2.728 268 W HA 0.197 4.856 4.660 -0.001 0.000 0.324 268 W C 0.796 177.279 176.519 -0.061 0.000 1.012 268 W CA -0.577 56.789 57.345 0.035 0.000 1.279 268 W CB 1.239 30.728 29.460 0.047 0.000 1.289 268 W HN 0.689 nan 8.180 nan 0.000 0.418 269 K N 1.840 122.027 120.400 -0.354 0.000 2.044 269 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 269 K C 1.798 178.226 176.600 -0.286 0.000 1.049 269 K CA 2.631 58.601 56.287 -0.529 0.000 0.927 269 K CB -0.082 31.970 32.500 -0.747 0.000 0.713 269 K HN 0.363 nan 8.250 nan 0.000 0.443 270 S N -1.063 114.507 115.700 -0.215 0.000 2.561 270 S HA 0.052 4.521 4.470 -0.002 0.000 0.225 270 S C 1.513 176.180 174.600 0.111 0.000 0.977 270 S CA 0.301 58.461 58.200 -0.066 0.000 0.926 270 S CB 0.314 63.463 63.200 -0.085 0.000 0.769 270 S HN 0.457 nan 8.310 nan 0.000 0.533 271 G N 1.802 110.787 108.800 0.308 0.000 2.549 271 G HA2 0.198 4.157 3.960 -0.002 0.000 0.219 271 G HA3 0.198 4.157 3.960 -0.002 0.000 0.219 271 G C 1.025 176.000 174.900 0.124 0.000 1.677 271 G CA -0.229 45.050 45.100 0.299 0.000 0.929 271 G HN 0.333 nan 8.290 nan 0.000 0.549 272 K N 0.897 121.371 120.400 0.123 0.000 2.414 272 K HA 0.324 4.643 4.320 -0.002 0.000 0.204 272 K C 0.864 177.414 176.600 -0.085 0.000 1.026 272 K CA 0.514 56.720 56.287 -0.135 0.000 1.108 272 K CB 0.806 32.993 32.500 -0.521 0.000 0.855 272 K HN 0.682 nan 8.250 nan 0.000 0.517 273 G N 0.815 109.575 108.800 -0.067 0.000 2.760 273 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.246 273 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.246 273 G C 0.027 174.852 174.900 -0.124 0.000 1.359 273 G CA -0.502 44.498 45.100 -0.166 0.000 0.861 273 G HN 0.149 nan 8.290 nan 0.000 0.541 274 Y N 0.796 121.070 120.300 -0.043 0.000 2.578 274 Y HA 0.169 4.718 4.550 -0.002 0.000 0.297 274 Y C 2.344 178.166 175.900 -0.130 0.000 1.176 274 Y CA 1.043 59.070 58.100 -0.122 0.000 1.315 274 Y CB 0.282 38.601 38.460 -0.234 0.000 1.031 274 Y HN 0.434 nan 8.280 nan 0.000 0.524 275 N N -1.241 117.426 118.700 -0.055 0.000 2.291 275 N HA 0.009 4.748 4.740 -0.002 0.000 0.244 275 N C -1.282 173.872 175.510 -0.593 0.000 1.216 275 N CA 0.134 52.906 53.050 -0.462 0.000 0.879 275 N CB 0.642 39.012 38.487 -0.195 0.000 1.167 275 N HN 0.166 nan 8.380 nan 0.000 0.515 276 Y N 0.876 120.960 120.300 -0.360 0.000 2.354 276 Y HA 0.288 4.837 4.550 -0.002 0.000 0.330 276 Y C -0.903 174.954 175.900 -0.072 0.000 1.011 276 Y CA -0.819 57.148 58.100 -0.221 0.000 1.099 276 Y CB 1.496 39.802 38.460 -0.256 0.000 1.179 276 Y HN -0.216 nan 8.280 nan 0.000 0.442 277 S N 6.274 121.791 115.700 -0.305 0.000 2.448 277 S HA 0.441 4.909 4.470 -0.002 0.000 0.320 277 S C -0.924 173.571 174.600 -0.174 0.000 1.071 277 S CA -0.334 57.796 58.200 -0.117 0.000 1.113 277 S CB -0.055 63.069 63.200 -0.127 0.000 0.972 277 S HN 0.579 nan 8.310 nan 0.000 0.465 278 Y N 3.175 123.494 120.300 0.032 0.000 2.459 278 Y HA 0.103 4.652 4.550 -0.002 0.000 0.349 278 Y C 1.747 177.533 175.900 -0.190 0.000 1.266 278 Y CA 0.375 58.505 58.100 0.051 0.000 1.483 278 Y CB 0.566 39.030 38.460 0.006 0.000 1.362 278 Y HN 0.715 nan 8.280 nan 0.000 0.628 279 K N 0.065 120.298 120.400 -0.279 0.000 2.166 279 K HA 0.156 4.475 4.320 -0.002 0.000 0.201 279 K C -0.668 175.852 176.600 -0.133 0.000 1.052 279 K CA 0.739 56.608 56.287 -0.697 0.000 0.969 279 K CB 0.265 31.885 32.500 -1.467 0.000 0.761 279 K HN 0.396 nan 8.250 nan 0.000 0.459 280 V N 1.567 121.436 119.914 -0.074 0.000 2.588 280 V HA 0.311 4.430 4.120 -0.002 0.000 0.304 280 V C -1.050 174.997 176.094 -0.078 0.000 1.042 280 V CA -0.802 61.479 62.300 -0.031 0.000 0.877 280 V CB 1.618 33.414 31.823 -0.045 0.000 0.996 280 V HN 0.361 nan 8.190 nan 0.000 0.425 281 S N 3.641 119.281 115.700 -0.099 0.000 2.536 281 S HA 0.790 5.259 4.470 -0.002 0.000 0.287 281 S C -1.115 173.374 174.600 -0.185 0.000 1.101 281 S CA -0.706 57.384 58.200 -0.184 0.000 0.950 281 S CB 2.329 65.413 63.200 -0.193 0.000 1.056 281 S HN 0.720 nan 8.310 nan 0.000 0.481 282 E N 2.044 122.110 120.200 -0.224 0.000 2.275 282 E HA 0.438 4.787 4.350 -0.002 0.000 0.270 282 E C -1.185 175.220 176.600 -0.326 0.000 0.882 282 E CA -0.501 55.742 56.400 -0.261 0.000 0.758 282 E CB 2.171 31.737 29.700 -0.223 0.000 1.195 282 E HN 0.693 nan 8.360 nan 0.000 0.419 283 M N 3.879 123.200 119.600 -0.465 0.000 2.294 283 M HA 0.433 4.912 4.480 -0.002 0.000 0.335 283 M C -0.488 175.365 176.300 -0.745 0.000 1.079 283 M CA -0.736 54.186 55.300 -0.631 0.000 0.982 283 M CB 1.481 33.553 32.600 -0.880 0.000 1.651 283 M HN 0.285 nan 8.290 nan 0.000 0.437 284 K N 2.036 122.222 120.400 -0.357 0.000 2.536 284 K HA 0.813 5.132 4.320 -0.002 0.000 0.269 284 K C -1.527 175.254 176.600 0.301 0.000 0.965 284 K CA -0.764 55.510 56.287 -0.022 0.000 0.860 284 K CB 2.210 34.684 32.500 -0.043 0.000 1.423 284 K HN 0.613 nan 8.250 nan 0.000 0.438 285 V N -1.831 118.379 119.914 0.494 0.000 3.001 285 V HA 0.831 4.949 4.120 -0.002 0.000 0.314 285 V C -0.843 175.474 176.094 0.373 0.000 1.099 285 V CA -0.997 61.605 62.300 0.503 0.000 0.989 285 V CB 1.965 34.014 31.823 0.377 0.000 1.040 285 V HN 1.040 nan 8.190 nan 0.000 0.434 286 R N 2.190 122.779 120.500 0.148 0.000 2.594 286 R HA 0.565 4.904 4.340 -0.002 0.000 0.265 286 R C -3.213 173.008 176.300 -0.131 0.000 1.070 286 R CA -1.624 54.358 56.100 -0.196 0.000 0.909 286 R CB 2.777 32.547 30.300 -0.883 0.000 1.243 286 R HN 0.615 nan 8.270 nan 0.000 0.455 287 P HA -0.010 nan 4.420 nan 0.000 0.266 287 P C -0.455 176.788 177.300 -0.096 0.000 1.193 287 P CA 0.246 63.296 63.100 -0.083 0.000 0.770 287 P CB 0.616 32.264 31.700 -0.088 0.000 0.836 288 A N 0.000 122.793 122.820 -0.044 0.000 2.254 288 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 288 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 288 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486