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 2wa0_1_A DATA FIRST_RESID -14 DATA SEQUENCE SGVDLGTXXX YFQSMXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXDAESL FREALSNKVD ELAHFLLRKY RAKELVTKAE DATA SEQUENCE MLERVIKNYK RCFPVIFGKA SESLKMIFGI DVKEVDXXSN TYTLVTCLGL DATA SEQUENCE SYDGLLXXNQ IFPKTGLLII VLGTIAMEGD SASEEEIWEE LGVMGVYDGR DATA SEQUENCE EHTVYGEPRK LLTQDWVQEN YLEYRQVXXX XXXRYEFLWG PRALAETSYV DATA SEQUENCE KVLEHVVRVN ARVRIAYPSL REAALLE 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 -14 S HA 0.000 nan 4.470 nan 0.000 0.327 -14 S C 0.000 174.598 174.600 -0.003 0.000 1.055 -14 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 -14 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 -13 G N 2.349 111.147 108.800 -0.003 0.000 2.202 -13 G HA2 0.524 4.484 3.960 -0.000 0.000 0.251 -13 G HA3 0.524 4.484 3.960 -0.000 0.000 0.251 -13 G C 0.504 175.402 174.900 -0.003 0.000 1.219 -13 G CA 0.774 45.872 45.100 -0.003 0.000 0.943 -13 G HN 1.527 nan 8.290 nan 0.000 0.465 -12 V N -0.738 119.174 119.914 -0.004 0.000 3.528 -12 V HA 0.949 5.069 4.120 -0.000 0.000 0.301 -12 V C 0.298 176.390 176.094 -0.004 0.000 1.332 -12 V CA -0.089 62.209 62.300 -0.004 0.000 1.004 -12 V CB 1.208 33.029 31.823 -0.004 0.000 1.222 -12 V HN 0.743 nan 8.190 nan 0.000 0.478 -11 D N 1.051 121.448 120.400 -0.004 0.000 2.479 -11 D HA 0.656 5.295 4.640 -0.000 0.000 0.218 -11 D C -0.158 176.139 176.300 -0.005 0.000 1.131 -11 D CA -0.366 53.632 54.000 -0.004 0.000 0.916 -11 D CB 0.207 41.004 40.800 -0.004 0.000 1.022 -11 D HN 0.672 nan 8.370 nan 0.000 0.515 -10 L N 2.568 123.788 121.223 -0.005 0.000 2.475 -10 L HA 0.594 4.933 4.340 -0.000 0.000 0.253 -10 L C 0.755 177.621 176.870 -0.007 0.000 1.137 -10 L CA -0.684 54.152 54.840 -0.007 0.000 1.058 -10 L CB 0.911 42.965 42.059 -0.008 0.000 1.382 -10 L HN 0.496 nan 8.230 nan 0.000 0.416 -9 G N 0.476 109.273 108.800 -0.006 0.000 2.591 -9 G HA2 0.691 4.651 3.960 -0.000 0.000 0.306 -9 G HA3 0.691 4.651 3.960 -0.000 0.000 0.306 -9 G C -0.430 174.468 174.900 -0.003 0.000 1.334 -9 G CA -0.230 44.867 45.100 -0.005 0.000 0.981 -9 G HN 0.298 nan 8.290 nan 0.000 0.491 -3 F N 2.249 122.195 119.950 -0.008 0.000 1.999 -3 F HA -0.152 4.375 4.527 -0.000 0.000 0.293 -3 F C 2.055 177.804 175.800 -0.085 0.000 1.173 -3 F CA 2.532 60.425 58.000 -0.179 0.000 1.162 -3 F CB -0.052 38.843 39.000 -0.175 0.000 0.981 -3 F HN 0.640 nan 8.300 nan 0.000 0.479 -2 Q N -1.026 118.796 119.800 0.036 0.000 2.389 -2 Q HA 0.306 4.646 4.340 -0.000 0.000 0.201 -2 Q C 0.540 176.583 176.000 0.070 0.000 0.956 -2 Q CA 0.781 56.590 55.803 0.010 0.000 0.871 -2 Q CB 0.098 28.835 28.738 -0.002 0.000 0.990 -2 Q HN 0.242 nan 8.270 nan 0.000 0.554 -1 S N -1.026 114.733 115.700 0.098 0.000 2.584 -1 S HA 0.626 5.095 4.470 -0.000 0.000 0.282 -1 S C -1.133 173.526 174.600 0.099 0.000 1.138 -1 S CA -0.218 58.049 58.200 0.110 0.000 0.987 -1 S CB 0.516 63.762 63.200 0.077 0.000 1.137 -1 S HN 0.589 nan 8.310 nan 0.000 0.457 102 A N 2.739 125.537 122.820 -0.037 0.000 1.933 102 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 102 A C 1.824 179.415 177.584 0.012 0.000 1.175 102 A CA 1.892 53.898 52.037 -0.052 0.000 0.628 102 A CB -0.144 18.798 19.000 -0.097 0.000 0.814 102 A HN 0.505 nan 8.150 nan 0.000 0.444 103 E N 0.091 120.305 120.200 0.023 0.000 2.028 103 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 103 E C 2.134 178.794 176.600 0.099 0.000 0.988 103 E CA 1.713 58.155 56.400 0.070 0.000 0.799 103 E CB -0.267 29.461 29.700 0.047 0.000 0.755 103 E HN 0.442 nan 8.360 nan 0.000 0.447 104 S N -0.702 115.024 115.700 0.043 0.000 2.428 104 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 104 S C 1.893 176.493 174.600 0.000 0.000 1.014 104 S CA 0.709 58.915 58.200 0.010 0.000 0.957 104 S CB -0.216 62.980 63.200 -0.006 0.000 0.784 104 S HN 0.163 nan 8.310 nan 0.000 0.499 105 L N 0.457 121.696 121.223 0.026 0.000 2.191 105 L HA 0.016 4.356 4.340 -0.000 0.000 0.212 105 L C 1.978 178.890 176.870 0.070 0.000 1.103 105 L CA 1.230 56.086 54.840 0.026 0.000 0.769 105 L CB -1.381 40.692 42.059 0.023 0.000 0.908 105 L HN 0.588 nan 8.230 nan 0.000 0.438 106 F N 0.501 120.412 119.950 -0.066 0.000 2.149 106 F HA -0.051 4.476 4.527 -0.000 0.000 0.294 106 F C 2.664 178.369 175.800 -0.159 0.000 1.095 106 F CA 1.795 59.754 58.000 -0.067 0.000 1.276 106 F CB -0.527 38.457 39.000 -0.027 0.000 1.023 106 F HN -0.067 nan 8.300 nan 0.000 0.480 107 R N 0.169 120.485 120.500 -0.307 0.000 2.115 107 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 107 R C 2.261 178.237 176.300 -0.540 0.000 1.111 107 R CA 1.524 57.285 56.100 -0.564 0.000 0.976 107 R CB -0.238 29.825 30.300 -0.395 0.000 0.870 107 R HN 0.249 nan 8.270 nan 0.000 0.445 108 E N -0.280 119.733 120.200 -0.312 0.000 2.072 108 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 108 E C 1.863 178.314 176.600 -0.248 0.000 0.985 108 E CA 0.911 57.166 56.400 -0.242 0.000 0.801 108 E CB -0.272 29.350 29.700 -0.131 0.000 0.750 108 E HN 0.616 nan 8.360 nan 0.000 0.452 109 A N 0.580 123.250 122.820 -0.251 0.000 1.902 109 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 109 A C 2.319 179.638 177.584 -0.441 0.000 1.181 109 A CA 1.445 53.325 52.037 -0.262 0.000 0.623 109 A CB -0.593 18.305 19.000 -0.171 0.000 0.818 109 A HN 0.400 nan 8.150 nan 0.000 0.443 110 L N -0.606 120.253 121.223 -0.607 0.000 2.046 110 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 110 L C 2.972 179.718 176.870 -0.206 0.000 1.077 110 L CA 1.629 56.171 54.840 -0.497 0.000 0.747 110 L CB -0.477 41.256 42.059 -0.543 0.000 0.896 110 L HN 0.562 nan 8.230 nan 0.000 0.432 111 S N 0.173 115.699 115.700 -0.289 0.000 2.383 111 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 111 S C 1.766 176.334 174.600 -0.055 0.000 1.026 111 S CA 1.268 59.397 58.200 -0.119 0.000 0.981 111 S CB -0.203 62.845 63.200 -0.253 0.000 0.818 111 S HN 0.426 nan 8.310 nan 0.000 0.472 112 N N 1.497 120.139 118.700 -0.097 0.000 2.309 112 N HA 0.008 4.748 4.740 -0.000 0.000 0.182 112 N C 1.564 177.067 175.510 -0.011 0.000 1.018 112 N CA 0.800 53.827 53.050 -0.039 0.000 0.876 112 N CB -0.225 38.236 38.487 -0.044 0.000 0.972 112 N HN 0.411 nan 8.380 nan 0.000 0.434 113 K N 0.606 120.975 120.400 -0.051 0.000 2.228 113 K HA 0.091 4.411 4.320 -0.000 0.000 0.202 113 K C 1.969 178.586 176.600 0.029 0.000 1.051 113 K CA 0.206 56.483 56.287 -0.018 0.000 0.960 113 K CB -0.252 32.202 32.500 -0.076 0.000 0.743 113 K HN 0.020 nan 8.250 nan 0.000 0.458 114 V N 2.148 122.082 119.914 0.034 0.000 2.295 114 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 114 V C 1.652 177.802 176.094 0.093 0.000 1.049 114 V CA 1.958 64.290 62.300 0.054 0.000 1.024 114 V CB -0.398 31.462 31.823 0.063 0.000 0.648 114 V HN 0.219 nan 8.190 nan 0.000 0.447 115 D N -0.442 120.025 120.400 0.112 0.000 2.117 115 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 115 D C 2.174 178.648 176.300 0.290 0.000 0.987 115 D CA 1.440 55.558 54.000 0.196 0.000 0.829 115 D CB -0.142 40.763 40.800 0.174 0.000 0.961 115 D HN 0.579 nan 8.370 nan 0.000 0.460 116 E N -0.223 120.087 120.200 0.183 0.000 2.072 116 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 116 E C 2.039 178.766 176.600 0.212 0.000 0.985 116 E CA 0.294 56.801 56.400 0.178 0.000 0.801 116 E CB -0.016 29.736 29.700 0.088 0.000 0.750 116 E HN 0.044 nan 8.360 nan 0.000 0.452 117 L N 1.023 122.345 121.223 0.165 0.000 2.046 117 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 117 L C 2.261 179.284 176.870 0.254 0.000 1.077 117 L CA 2.164 57.125 54.840 0.201 0.000 0.747 117 L CB -0.892 41.260 42.059 0.155 0.000 0.896 117 L HN 0.170 nan 8.230 nan 0.000 0.432 118 A N -1.145 121.781 122.820 0.176 0.000 1.892 118 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 118 A C 2.162 179.769 177.584 0.039 0.000 1.188 118 A CA 2.227 54.320 52.037 0.094 0.000 0.631 118 A CB -1.137 17.899 19.000 0.059 0.000 0.822 118 A HN 0.674 nan 8.150 nan 0.000 0.447 119 H N -2.549 116.600 119.070 0.131 0.000 2.389 119 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 119 H C 1.711 177.110 175.328 0.118 0.000 1.081 119 H CA 1.804 57.912 56.048 0.101 0.000 1.345 119 H CB -0.285 29.551 29.762 0.123 0.000 1.393 119 H HN 0.570 nan 8.280 nan 0.000 0.520 120 F N 0.805 120.838 119.950 0.139 0.000 2.126 120 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 120 F C 1.848 177.690 175.800 0.069 0.000 1.096 120 F CA 1.228 59.283 58.000 0.091 0.000 1.255 120 F CB -0.380 38.676 39.000 0.094 0.000 0.997 120 F HN 0.054 nan 8.300 nan 0.000 0.479 121 L N -0.423 120.878 121.223 0.130 0.000 2.027 121 L HA -0.231 4.109 4.340 -0.000 0.000 0.206 121 L C 2.516 179.363 176.870 -0.039 0.000 1.074 121 L CA 1.040 55.895 54.840 0.024 0.000 0.745 121 L CB -0.828 41.305 42.059 0.124 0.000 0.898 121 L HN 0.182 nan 8.230 nan 0.000 0.433 122 L N -0.513 120.669 121.223 -0.067 0.000 2.129 122 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 122 L C 2.806 179.643 176.870 -0.056 0.000 1.087 122 L CA 1.378 56.161 54.840 -0.094 0.000 0.757 122 L CB -0.506 41.407 42.059 -0.244 0.000 0.896 122 L HN 0.282 nan 8.230 nan 0.000 0.434 123 R N -0.428 120.005 120.500 -0.112 0.000 2.073 123 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 123 R C 2.366 178.558 176.300 -0.181 0.000 1.120 123 R CA 0.725 56.737 56.100 -0.146 0.000 0.967 123 R CB 0.061 30.263 30.300 -0.163 0.000 0.862 123 R HN 0.149 nan 8.270 nan 0.000 0.436 124 K N -0.112 120.137 120.400 -0.253 0.000 2.147 124 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 124 K C 1.862 178.416 176.600 -0.077 0.000 1.049 124 K CA 1.243 57.405 56.287 -0.209 0.000 0.936 124 K CB -0.391 31.956 32.500 -0.255 0.000 0.722 124 K HN 0.274 nan 8.250 nan 0.000 0.446 125 Y N 1.765 121.993 120.300 -0.119 0.000 2.163 125 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 125 Y C 2.172 178.023 175.900 -0.081 0.000 1.136 125 Y CA 1.426 59.480 58.100 -0.077 0.000 1.147 125 Y CB -0.119 38.301 38.460 -0.066 0.000 0.987 125 Y HN -0.084 nan 8.280 nan 0.000 0.509 126 R N 0.047 120.416 120.500 -0.219 0.000 2.127 126 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 126 R C 2.146 178.297 176.300 -0.248 0.000 1.134 126 R CA 1.147 57.081 56.100 -0.276 0.000 0.975 126 R CB -0.472 29.741 30.300 -0.144 0.000 0.865 126 R HN 0.452 nan 8.270 nan 0.000 0.447 127 A N 0.678 123.382 122.820 -0.193 0.000 2.251 127 A HA 0.036 4.356 4.320 -0.000 0.000 0.209 127 A C 0.259 177.757 177.584 -0.144 0.000 1.187 127 A CA -0.019 51.930 52.037 -0.148 0.000 0.823 127 A CB 0.091 19.018 19.000 -0.122 0.000 0.846 127 A HN 0.210 nan 8.150 nan 0.000 0.486 128 K N 0.368 120.655 120.400 -0.189 0.000 3.148 128 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 128 K C -0.690 175.863 176.600 -0.077 0.000 0.996 128 K CA 1.214 57.414 56.287 -0.145 0.000 0.737 128 K CB -1.397 31.020 32.500 -0.138 0.000 1.308 128 K HN 0.771 nan 8.250 nan 0.000 0.470 129 E N 0.270 120.431 120.200 -0.066 0.000 2.207 129 E HA 0.392 4.742 4.350 -0.000 0.000 0.270 129 E C 0.216 176.814 176.600 -0.003 0.000 0.927 129 E CA -0.947 55.431 56.400 -0.037 0.000 0.799 129 E CB 1.389 31.056 29.700 -0.054 0.000 1.172 129 E HN 0.090 nan 8.360 nan 0.000 0.404 130 L N 1.241 122.475 121.223 0.019 0.000 2.476 130 L HA 0.311 4.651 4.340 -0.000 0.000 0.255 130 L C -0.233 176.679 176.870 0.070 0.000 1.218 130 L CA -0.418 54.455 54.840 0.055 0.000 0.819 130 L CB 0.378 42.464 42.059 0.046 0.000 1.119 130 L HN 0.244 nan 8.230 nan 0.000 0.485 131 V N -0.749 119.245 119.914 0.133 0.000 2.686 131 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 131 V C -0.063 176.164 176.094 0.222 0.000 1.065 131 V CA -0.731 61.675 62.300 0.178 0.000 0.894 131 V CB 1.910 33.867 31.823 0.224 0.000 1.004 131 V HN 0.903 nan 8.190 nan 0.000 0.424 132 T N 0.069 114.724 114.554 0.169 0.000 2.925 132 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 132 T C 0.849 175.605 174.700 0.093 0.000 1.021 132 T CA -0.526 61.646 62.100 0.121 0.000 1.042 132 T CB 2.152 71.048 68.868 0.047 0.000 1.037 132 T HN 0.674 nan 8.240 nan 0.000 0.481 133 K N 1.339 121.754 120.400 0.025 0.000 2.020 133 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 133 K C 2.449 178.920 176.600 -0.214 0.000 1.050 133 K CA 1.772 57.924 56.287 -0.225 0.000 0.929 133 K CB -0.995 31.286 32.500 -0.365 0.000 0.714 133 K HN 0.754 nan 8.250 nan 0.000 0.443 134 A N 1.073 123.812 122.820 -0.136 0.000 1.927 134 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 134 A C 2.018 179.570 177.584 -0.054 0.000 1.185 134 A CA 2.113 54.092 52.037 -0.097 0.000 0.639 134 A CB -0.689 18.275 19.000 -0.059 0.000 0.820 134 A HN 0.595 nan 8.150 nan 0.000 0.451 135 E N -1.067 119.132 120.200 -0.001 0.000 2.077 135 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 135 E C 2.140 178.734 176.600 -0.011 0.000 0.989 135 E CA 1.383 57.812 56.400 0.049 0.000 0.800 135 E CB -0.184 29.616 29.700 0.167 0.000 0.746 135 E HN 0.704 nan 8.360 nan 0.000 0.452 136 M N 0.225 119.820 119.600 -0.007 0.000 2.132 136 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 136 M C 2.309 178.567 176.300 -0.069 0.000 1.065 136 M CA 1.150 56.416 55.300 -0.057 0.000 1.122 136 M CB -0.198 32.459 32.600 0.095 0.000 1.365 136 M HN 0.151 nan 8.290 nan 0.000 0.411 137 L N -0.231 120.950 121.223 -0.071 0.000 1.989 137 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 137 L C 2.520 179.362 176.870 -0.047 0.000 1.071 137 L CA 1.511 56.322 54.840 -0.048 0.000 0.749 137 L CB -0.893 41.110 42.059 -0.093 0.000 0.890 137 L HN 0.282 nan 8.230 nan 0.000 0.431 138 E N 0.418 120.583 120.200 -0.058 0.000 2.153 138 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 138 E C 2.179 178.741 176.600 -0.065 0.000 0.988 138 E CA 1.408 57.780 56.400 -0.047 0.000 0.811 138 E CB 0.069 29.750 29.700 -0.032 0.000 0.746 138 E HN 0.167 nan 8.360 nan 0.000 0.466 139 R N -1.643 118.783 120.500 -0.124 0.000 2.279 139 R HA 0.241 4.581 4.340 -0.000 0.000 0.195 139 R C 1.181 177.336 176.300 -0.242 0.000 0.905 139 R CA 0.724 56.717 56.100 -0.178 0.000 1.044 139 R CB 0.673 30.831 30.300 -0.236 0.000 1.056 139 R HN 0.124 nan 8.270 nan 0.000 0.535 140 V N -0.085 119.682 119.914 -0.244 0.000 3.251 140 V HA 0.177 4.297 4.120 -0.000 0.000 0.239 140 V C 0.911 176.989 176.094 -0.026 0.000 1.332 140 V CA 0.399 62.587 62.300 -0.187 0.000 1.224 140 V CB 0.768 32.413 31.823 -0.296 0.000 1.004 140 V HN 0.292 nan 8.190 nan 0.000 0.464 141 I N -2.755 117.827 120.570 0.019 0.000 3.176 141 I HA 0.450 4.620 4.170 -0.000 0.000 0.339 141 I C 1.301 177.480 176.117 0.104 0.000 1.505 141 I CA -0.103 61.274 61.300 0.127 0.000 0.969 141 I CB 0.240 38.353 38.000 0.188 0.000 1.636 141 I HN -0.047 nan 8.210 nan 0.000 0.523 142 K N 1.654 122.077 120.400 0.038 0.000 2.113 142 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 142 K C 1.031 177.618 176.600 -0.022 0.000 1.047 142 K CA 1.849 58.136 56.287 0.001 0.000 0.928 142 K CB 0.092 32.581 32.500 -0.018 0.000 0.716 142 K HN 0.556 nan 8.250 nan 0.000 0.446 143 N N -0.684 117.984 118.700 -0.053 0.000 2.280 143 N HA -0.017 4.723 4.740 -0.000 0.000 0.192 143 N C -0.392 174.846 175.510 -0.452 0.000 1.109 143 N CA 0.525 53.417 53.050 -0.262 0.000 0.855 143 N CB 0.585 38.845 38.487 -0.379 0.000 0.974 143 N HN 0.217 nan 8.380 nan 0.000 0.482 144 Y N -0.223 120.122 120.300 0.075 0.000 2.734 144 Y HA 0.321 4.871 4.550 -0.000 0.000 0.251 144 Y C 1.193 177.165 175.900 0.118 0.000 1.049 144 Y CA -0.622 57.547 58.100 0.114 0.000 1.103 144 Y CB 0.347 38.890 38.460 0.138 0.000 1.201 144 Y HN -0.233 nan 8.280 nan 0.000 0.618 145 K N 0.530 121.038 120.400 0.180 0.000 2.089 145 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 145 K C 1.558 178.272 176.600 0.190 0.000 1.048 145 K CA 1.776 58.153 56.287 0.151 0.000 0.926 145 K CB -0.034 32.505 32.500 0.065 0.000 0.714 145 K HN 0.438 nan 8.250 nan 0.000 0.448 146 R N -0.367 120.240 120.500 0.178 0.000 2.307 146 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 146 R C 1.409 177.835 176.300 0.210 0.000 1.000 146 R CA 0.383 56.586 56.100 0.172 0.000 1.023 146 R CB -0.013 30.366 30.300 0.131 0.000 0.908 146 R HN 0.184 nan 8.270 nan 0.000 0.473 147 C N 0.567 120.015 119.300 0.246 0.000 2.625 147 C HA 0.117 4.577 4.460 -0.000 0.000 0.285 147 C C 1.822 176.922 174.990 0.183 0.000 1.279 147 C CA -0.839 58.304 59.018 0.209 0.000 1.698 147 C CB -1.627 26.239 27.740 0.211 0.000 1.821 147 C HN 0.472 nan 8.230 nan 0.000 0.600 148 F N 3.755 123.767 119.950 0.103 0.000 2.091 148 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 148 F C -0.657 175.221 175.800 0.129 0.000 1.103 148 F CA 1.844 59.901 58.000 0.095 0.000 1.228 148 F CB -1.575 37.459 39.000 0.057 0.000 0.984 148 F HN 0.142 nan 8.300 nan 0.000 0.477 149 P HA -0.188 nan 4.420 nan 0.000 0.216 149 P C 2.046 179.271 177.300 -0.125 0.000 1.153 149 P CA 1.954 65.045 63.100 -0.016 0.000 0.858 149 P CB -0.059 31.704 31.700 0.105 0.000 0.789 150 V N -1.091 118.770 119.914 -0.089 0.000 2.446 150 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 150 V C 2.263 178.248 176.094 -0.182 0.000 1.039 150 V CA 1.290 63.510 62.300 -0.134 0.000 1.045 150 V CB -0.793 30.976 31.823 -0.090 0.000 0.681 150 V HN 0.026 nan 8.190 nan 0.000 0.459 151 I N -0.892 119.595 120.570 -0.138 0.000 2.286 151 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 151 I C 2.303 178.339 176.117 -0.135 0.000 1.104 151 I CA 1.588 62.823 61.300 -0.108 0.000 1.397 151 I CB -0.387 37.595 38.000 -0.030 0.000 1.072 151 I HN 0.322 nan 8.210 nan 0.000 0.417 152 F N 2.063 121.720 119.950 -0.488 0.000 2.113 152 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 152 F C 2.348 177.933 175.800 -0.359 0.000 1.103 152 F CA 1.399 59.070 58.000 -0.547 0.000 1.248 152 F CB -1.115 37.171 39.000 -1.190 0.000 0.999 152 F HN 0.002 nan 8.300 nan 0.000 0.475 153 G N 0.477 109.005 108.800 -0.454 0.000 2.574 153 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.220 153 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.220 153 G C 1.823 176.510 174.900 -0.355 0.000 1.173 153 G CA 1.306 46.157 45.100 -0.415 0.000 0.772 153 G HN 0.401 nan 8.290 nan 0.000 0.585 154 K N 0.383 120.611 120.400 -0.288 0.000 2.116 154 K HA 0.252 4.572 4.320 -0.000 0.000 0.203 154 K C 2.985 179.476 176.600 -0.180 0.000 1.052 154 K CA 0.651 56.796 56.287 -0.237 0.000 0.952 154 K CB -0.118 32.226 32.500 -0.260 0.000 0.729 154 K HN 0.272 nan 8.250 nan 0.000 0.446 155 A N 1.363 124.084 122.820 -0.164 0.000 1.877 155 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 155 A C 2.226 179.724 177.584 -0.143 0.000 1.186 155 A CA 1.894 53.876 52.037 -0.092 0.000 0.620 155 A CB -0.634 18.357 19.000 -0.014 0.000 0.822 155 A HN 0.160 nan 8.150 nan 0.000 0.443 156 S N -0.598 114.910 115.700 -0.320 0.000 2.359 156 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 156 S C 1.982 176.464 174.600 -0.197 0.000 1.039 156 S CA 1.621 59.618 58.200 -0.339 0.000 1.042 156 S CB -0.413 62.420 63.200 -0.611 0.000 0.915 156 S HN 0.764 nan 8.310 nan 0.000 0.439 157 E N 0.924 121.002 120.200 -0.204 0.000 2.070 157 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 157 E C 2.016 178.554 176.600 -0.103 0.000 1.004 157 E CA 1.553 57.864 56.400 -0.148 0.000 0.805 157 E CB -0.184 29.420 29.700 -0.160 0.000 0.744 157 E HN 0.374 nan 8.360 nan 0.000 0.451 158 S N 0.135 115.785 115.700 -0.083 0.000 2.368 158 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 158 S C 1.805 176.422 174.600 0.027 0.000 1.030 158 S CA 0.790 58.964 58.200 -0.043 0.000 0.999 158 S CB -0.226 62.972 63.200 -0.003 0.000 0.844 158 S HN 0.184 nan 8.310 nan 0.000 0.459 159 L N 1.804 123.079 121.223 0.086 0.000 2.012 159 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 159 L C 2.307 179.227 176.870 0.083 0.000 1.073 159 L CA 1.765 56.711 54.840 0.175 0.000 0.748 159 L CB -0.550 41.544 42.059 0.059 0.000 0.891 159 L HN 0.211 nan 8.230 nan 0.000 0.431 160 K N -1.087 119.314 120.400 0.001 0.000 2.002 160 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 160 K C 2.070 178.667 176.600 -0.006 0.000 1.048 160 K CA 1.731 58.017 56.287 -0.001 0.000 0.930 160 K CB -0.107 32.378 32.500 -0.025 0.000 0.714 160 K HN 0.192 nan 8.250 nan 0.000 0.438 161 M N -0.055 119.512 119.600 -0.055 0.000 2.236 161 M HA -0.025 4.455 4.480 -0.000 0.000 0.266 161 M C 2.013 178.237 176.300 -0.127 0.000 1.070 161 M CA 1.256 56.507 55.300 -0.081 0.000 1.137 161 M CB 0.064 32.601 32.600 -0.104 0.000 1.378 161 M HN 0.158 nan 8.290 nan 0.000 0.426 162 I N -1.665 118.773 120.570 -0.220 0.000 2.628 162 I HA -0.059 4.111 4.170 -0.000 0.000 0.255 162 I C 1.248 177.069 176.117 -0.493 0.000 1.119 162 I CA 0.856 61.901 61.300 -0.424 0.000 1.448 162 I CB 0.055 37.610 38.000 -0.743 0.000 1.133 162 I HN 0.126 nan 8.210 nan 0.000 0.438 163 F N 0.834 120.783 119.950 -0.001 0.000 2.721 163 F HA 0.359 4.886 4.527 -0.000 0.000 0.301 163 F C 1.752 177.518 175.800 -0.056 0.000 1.096 163 F CA 0.104 58.101 58.000 -0.006 0.000 1.308 163 F CB -0.230 38.744 39.000 -0.043 0.000 1.086 163 F HN 0.122 nan 8.300 nan 0.000 0.587 164 G N 1.486 110.310 108.800 0.041 0.000 2.225 164 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 164 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 164 G C -0.039 174.820 174.900 -0.068 0.000 1.024 164 G CA -0.005 45.081 45.100 -0.024 0.000 0.784 164 G HN 0.128 nan 8.290 nan 0.000 0.507 165 I N 0.325 120.861 120.570 -0.056 0.000 2.377 165 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 165 I C -0.139 175.941 176.117 -0.060 0.000 0.987 165 I CA -1.664 59.548 61.300 -0.147 0.000 1.185 165 I CB 1.567 39.419 38.000 -0.247 0.000 1.341 165 I HN 0.046 nan 8.210 nan 0.000 0.455 166 D N 4.816 125.192 120.400 -0.041 0.000 2.193 166 D HA 0.364 5.004 4.640 -0.000 0.000 0.244 166 D C -0.660 175.661 176.300 0.035 0.000 1.064 166 D CA -0.172 53.830 54.000 0.004 0.000 0.845 166 D CB 1.675 42.490 40.800 0.025 0.000 1.148 166 D HN 0.145 nan 8.370 nan 0.000 0.464 167 V N 4.915 124.851 119.914 0.037 0.000 2.322 167 V HA 0.202 4.322 4.120 -0.000 0.000 0.258 167 V C 0.433 176.639 176.094 0.186 0.000 1.074 167 V CA -0.441 61.924 62.300 0.107 0.000 0.909 167 V CB 0.422 32.265 31.823 0.033 0.000 1.090 167 V HN 0.390 nan 8.190 nan 0.000 0.486 168 K N 3.650 124.183 120.400 0.221 0.000 2.183 168 K HA 0.365 4.685 4.320 -0.000 0.000 0.274 168 K C 0.269 177.055 176.600 0.309 0.000 1.009 168 K CA -0.447 55.968 56.287 0.213 0.000 0.888 168 K CB 1.308 33.891 32.500 0.138 0.000 1.078 168 K HN 0.733 nan 8.250 nan 0.000 0.459 169 E N 1.673 122.051 120.200 0.297 0.000 2.392 169 E HA -0.021 4.328 4.350 -0.000 0.000 0.256 169 E C 0.757 177.365 176.600 0.014 0.000 1.145 169 E CA -0.145 56.317 56.400 0.103 0.000 0.929 169 E CB 0.961 30.698 29.700 0.063 0.000 0.998 169 E HN 0.452 nan 8.360 nan 0.000 0.442 170 V N -0.806 119.057 119.914 -0.085 0.000 2.788 170 V HA 0.123 4.243 4.120 -0.000 0.000 0.241 170 V C 0.596 176.665 176.094 -0.043 0.000 1.083 170 V CA 0.992 63.266 62.300 -0.043 0.000 1.103 170 V CB -0.442 31.354 31.823 -0.046 0.000 0.800 170 V HN 0.989 nan 8.190 nan 0.000 0.476 175 N N 1.024 119.617 118.700 -0.178 0.000 2.696 175 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 175 N C -0.936 174.392 175.510 -0.303 0.000 1.090 175 N CA 1.100 54.011 53.050 -0.230 0.000 0.716 175 N CB -0.934 37.495 38.487 -0.097 0.000 1.020 175 N HN 0.452 nan 8.380 nan 0.000 0.548 176 T N -0.204 114.108 114.554 -0.402 0.000 2.918 176 T HA 0.623 4.973 4.350 -0.000 0.000 0.286 176 T C -0.699 173.720 174.700 -0.469 0.000 1.026 176 T CA -0.294 61.652 62.100 -0.257 0.000 1.031 176 T CB 1.300 70.106 68.868 -0.102 0.000 1.046 176 T HN 0.092 nan 8.240 nan 0.000 0.479 177 Y N -0.184 120.163 120.300 0.078 0.000 2.504 177 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 177 Y C 0.381 176.342 175.900 0.101 0.000 1.023 177 Y CA -0.972 57.199 58.100 0.119 0.000 1.020 177 Y CB 2.335 40.912 38.460 0.196 0.000 1.282 177 Y HN 0.563 nan 8.280 nan 0.000 0.454 178 T N 3.402 118.098 114.554 0.237 0.000 2.940 178 T HA 0.720 5.070 4.350 -0.000 0.000 0.288 178 T C -1.262 173.554 174.700 0.193 0.000 1.033 178 T CA -0.649 61.555 62.100 0.173 0.000 1.033 178 T CB 0.513 69.450 68.868 0.115 0.000 1.079 178 T HN 0.515 nan 8.240 nan 0.000 0.496 179 L N 4.666 125.999 121.223 0.183 0.000 2.319 179 L HA 0.725 5.064 4.340 -0.000 0.000 0.281 179 L C -0.312 176.708 176.870 0.250 0.000 1.005 179 L CA -1.036 53.922 54.840 0.196 0.000 0.828 179 L CB 1.468 43.662 42.059 0.224 0.000 1.227 179 L HN 0.523 nan 8.230 nan 0.000 0.415 180 V N -0.477 119.525 119.914 0.146 0.000 3.102 180 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 180 V C 0.206 176.307 176.094 0.013 0.000 1.135 180 V CA -0.799 61.587 62.300 0.143 0.000 1.022 180 V CB 1.774 33.663 31.823 0.109 0.000 1.056 180 V HN 0.764 nan 8.190 nan 0.000 0.436 181 T N -0.542 114.023 114.554 0.018 0.000 2.926 181 T HA 0.325 4.675 4.350 -0.000 0.000 0.307 181 T C 0.381 175.048 174.700 -0.055 0.000 1.059 181 T CA -0.249 61.811 62.100 -0.066 0.000 1.122 181 T CB 0.315 69.169 68.868 -0.022 0.000 0.972 181 T HN 0.993 nan 8.240 nan 0.000 0.545 182 C N 3.399 122.642 119.300 -0.095 0.000 2.676 182 C HA 0.271 4.731 4.460 -0.000 0.000 0.416 182 C C 1.972 176.871 174.990 -0.153 0.000 1.299 182 C CA -0.277 58.670 59.018 -0.119 0.000 2.048 182 C CB -1.485 26.147 27.740 -0.180 0.000 2.713 182 C HN 1.092 nan 8.230 nan 0.000 0.624 183 L N 1.809 122.953 121.223 -0.132 0.000 4.884 183 L HA -0.276 4.064 4.340 -0.000 0.000 0.430 183 L C 1.415 178.255 176.870 -0.050 0.000 1.087 183 L CA 0.935 55.706 54.840 -0.114 0.000 1.033 183 L CB -2.116 39.820 42.059 -0.205 0.000 2.030 183 L HN 1.300 nan 8.230 nan 0.000 0.762 184 G N -0.235 108.549 108.800 -0.027 0.000 2.143 184 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 184 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 184 G C 0.228 175.142 174.900 0.024 0.000 0.991 184 G CA 0.382 45.488 45.100 0.010 0.000 0.689 184 G HN 0.325 nan 8.290 nan 0.000 0.522 185 L N 0.804 122.026 121.223 -0.002 0.000 2.461 185 L HA 0.352 4.691 4.340 -0.000 0.000 0.272 185 L C 1.992 178.922 176.870 0.101 0.000 1.197 185 L CA 0.425 55.287 54.840 0.037 0.000 0.836 185 L CB 1.092 43.107 42.059 -0.074 0.000 1.105 185 L HN 0.373 nan 8.230 nan 0.000 0.477 186 S N 1.354 117.169 115.700 0.192 0.000 2.524 186 S HA -0.039 4.431 4.470 -0.000 0.000 0.216 186 S C 0.135 174.882 174.600 0.246 0.000 0.987 186 S CA -0.226 58.088 58.200 0.190 0.000 0.909 186 S CB -0.063 63.239 63.200 0.170 0.000 0.781 186 S HN 0.523 nan 8.310 nan 0.000 0.521 187 Y N 2.563 122.937 120.300 0.123 0.000 2.361 187 Y HA 0.515 5.065 4.550 -0.000 0.000 0.332 187 Y C 0.091 176.021 175.900 0.050 0.000 1.101 187 Y CA -0.442 57.720 58.100 0.102 0.000 1.137 187 Y CB 1.560 40.072 38.460 0.087 0.000 1.207 187 Y HN 0.235 nan 8.280 nan 0.000 0.463 188 D N 1.112 121.180 120.400 -0.554 0.000 2.490 188 D HA 0.186 4.826 4.640 -0.000 0.000 0.246 188 D C 1.323 177.235 176.300 -0.646 0.000 1.196 188 D CA 0.393 54.132 54.000 -0.435 0.000 0.812 188 D CB 0.288 41.077 40.800 -0.019 0.000 1.191 188 D HN 0.955 nan 8.370 nan 0.000 0.531 189 G N 0.457 108.572 108.800 -1.142 0.000 2.179 189 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 189 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 189 G C -0.145 174.676 174.900 -0.132 0.000 0.977 189 G CA 0.302 45.091 45.100 -0.519 0.000 0.641 189 G HN 0.301 nan 8.290 nan 0.000 0.533 190 L N 2.439 123.594 121.223 -0.114 0.000 2.536 190 L HA 0.484 4.823 4.340 -0.000 0.000 0.282 190 L C 0.834 177.686 176.870 -0.029 0.000 1.147 190 L CA 0.439 55.256 54.840 -0.038 0.000 0.936 190 L CB -0.806 41.239 42.059 -0.024 0.000 1.279 190 L HN 0.409 nan 8.230 nan 0.000 0.461 195 Q N 2.078 121.853 119.800 -0.042 0.000 2.141 195 Q HA 0.422 4.762 4.340 -0.000 0.000 0.248 195 Q C 0.355 176.288 176.000 -0.113 0.000 0.834 195 Q CA -0.099 55.667 55.803 -0.061 0.000 1.096 195 Q CB -0.112 28.591 28.738 -0.059 0.000 1.189 195 Q HN 0.754 nan 8.270 nan 0.000 0.471 196 I N -2.341 118.131 120.570 -0.164 0.000 3.809 196 I HA 0.471 4.641 4.170 -0.000 0.000 0.245 196 I C -0.767 175.115 176.117 -0.392 0.000 1.119 196 I CA -0.220 60.856 61.300 -0.373 0.000 1.597 196 I CB 1.098 38.736 38.000 -0.604 0.000 1.605 196 I HN 0.245 nan 8.210 nan 0.000 0.441 197 F N 3.656 123.601 119.950 -0.009 0.000 2.371 197 F HA 0.459 4.986 4.527 -0.000 0.000 0.363 197 F C -2.218 173.633 175.800 0.086 0.000 1.122 197 F CA -3.136 54.849 58.000 -0.023 0.000 1.129 197 F CB -0.236 38.832 39.000 0.113 0.000 1.173 197 F HN -0.070 nan 8.300 nan 0.000 0.489 198 P HA -0.010 nan 4.420 nan 0.000 0.266 198 P C -0.119 177.390 177.300 0.350 0.000 1.193 198 P CA 0.123 63.347 63.100 0.206 0.000 0.770 198 P CB 0.593 32.341 31.700 0.081 0.000 0.836 199 K N 0.651 121.213 120.400 0.270 0.000 2.414 199 K HA 0.104 4.424 4.320 -0.000 0.000 0.204 199 K C 1.116 177.918 176.600 0.338 0.000 1.026 199 K CA 0.072 56.602 56.287 0.405 0.000 1.108 199 K CB -0.061 32.745 32.500 0.510 0.000 0.855 199 K HN 0.359 nan 8.250 nan 0.000 0.517 200 T N 0.831 115.493 114.554 0.181 0.000 2.720 200 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 200 T C 2.053 176.715 174.700 -0.062 0.000 1.037 200 T CA 1.804 63.928 62.100 0.040 0.000 1.144 200 T CB -0.337 68.513 68.868 -0.031 0.000 0.864 200 T HN 0.503 nan 8.240 nan 0.000 0.444 201 G N 1.321 110.119 108.800 -0.004 0.000 2.440 201 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 201 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 201 G C 1.493 176.307 174.900 -0.144 0.000 1.154 201 G CA 0.786 45.847 45.100 -0.064 0.000 0.767 201 G HN 0.435 nan 8.290 nan 0.000 0.552 202 L N -0.072 121.058 121.223 -0.154 0.000 2.156 202 L HA 0.222 4.562 4.340 -0.000 0.000 0.208 202 L C 2.437 179.168 176.870 -0.233 0.000 1.095 202 L CA 1.059 55.729 54.840 -0.284 0.000 0.770 202 L CB -0.369 41.368 42.059 -0.536 0.000 0.914 202 L HN 0.187 nan 8.230 nan 0.000 0.439 203 L N -0.317 120.701 121.223 -0.343 0.000 2.017 203 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 203 L C 2.332 178.800 176.870 -0.670 0.000 1.073 203 L CA 1.896 56.168 54.840 -0.947 0.000 0.745 203 L CB -0.570 40.809 42.059 -1.134 0.000 0.894 203 L HN 0.267 nan 8.230 nan 0.000 0.432 204 I N -0.788 119.504 120.570 -0.462 0.000 2.264 204 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 204 I C 2.394 178.342 176.117 -0.281 0.000 1.111 204 I CA 1.559 62.637 61.300 -0.370 0.000 1.382 204 I CB -0.231 37.600 38.000 -0.282 0.000 1.060 204 I HN 0.297 nan 8.210 nan 0.000 0.418 205 I N -0.314 120.102 120.570 -0.255 0.000 2.353 205 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 205 I C 2.373 178.350 176.117 -0.233 0.000 1.119 205 I CA 0.898 62.074 61.300 -0.207 0.000 1.417 205 I CB -0.091 37.783 38.000 -0.210 0.000 1.078 205 I HN -0.007 nan 8.210 nan 0.000 0.421 206 V N 0.891 120.621 119.914 -0.306 0.000 2.453 206 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 206 V C 2.304 178.232 176.094 -0.276 0.000 1.048 206 V CA 1.407 63.520 62.300 -0.312 0.000 1.049 206 V CB -0.378 31.235 31.823 -0.349 0.000 0.672 206 V HN 0.359 nan 8.190 nan 0.000 0.457 207 L N 0.383 121.385 121.223 -0.369 0.000 2.093 207 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 207 L C 2.630 179.524 176.870 0.040 0.000 1.085 207 L CA 1.709 56.352 54.840 -0.329 0.000 0.755 207 L CB -1.089 40.501 42.059 -0.781 0.000 0.904 207 L HN 0.468 nan 8.230 nan 0.000 0.435 208 G N -0.892 107.870 108.800 -0.062 0.000 2.408 208 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 208 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 208 G C 1.575 176.437 174.900 -0.064 0.000 1.150 208 G CA 1.162 46.241 45.100 -0.036 0.000 0.776 208 G HN 0.264 nan 8.290 nan 0.000 0.542 209 T N 1.152 115.658 114.554 -0.080 0.000 2.867 209 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 209 T C 2.349 177.022 174.700 -0.044 0.000 1.057 209 T CA 0.794 62.848 62.100 -0.076 0.000 1.136 209 T CB -0.071 68.730 68.868 -0.112 0.000 0.874 209 T HN 0.266 nan 8.240 nan 0.000 0.466 210 I N 1.177 121.748 120.570 0.002 0.000 2.277 210 I HA -0.034 4.136 4.170 -0.000 0.000 0.243 210 I C 2.921 178.988 176.117 -0.083 0.000 1.094 210 I CA 0.762 62.098 61.300 0.061 0.000 1.393 210 I CB -0.495 37.650 38.000 0.241 0.000 1.078 210 I HN 0.136 nan 8.210 nan 0.000 0.417 211 A N 0.570 123.203 122.820 -0.311 0.000 1.997 211 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 211 A C 2.310 179.694 177.584 -0.334 0.000 1.172 211 A CA 2.044 53.552 52.037 -0.883 0.000 0.645 211 A CB -0.628 17.816 19.000 -0.927 0.000 0.813 211 A HN 0.419 nan 8.150 nan 0.000 0.454 212 M N -1.583 117.922 119.600 -0.158 0.000 2.435 212 M HA 0.020 4.500 4.480 -0.000 0.000 0.265 212 M C 1.355 177.638 176.300 -0.028 0.000 1.104 212 M CA 0.596 55.852 55.300 -0.073 0.000 1.140 212 M CB 0.134 32.700 32.600 -0.058 0.000 1.372 212 M HN 0.187 nan 8.290 nan 0.000 0.456 213 E N 0.392 120.583 120.200 -0.014 0.000 2.511 213 E HA 0.100 4.449 4.350 -0.000 0.000 0.196 213 E C 1.198 177.819 176.600 0.035 0.000 1.066 213 E CA 0.696 57.106 56.400 0.017 0.000 0.871 213 E CB 0.070 29.791 29.700 0.034 0.000 0.863 213 E HN 0.585 nan 8.360 nan 0.000 0.520 214 G N 1.420 110.249 108.800 0.049 0.000 2.936 214 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.237 214 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.237 214 G C 0.546 175.533 174.900 0.144 0.000 1.403 214 G CA 0.101 45.255 45.100 0.090 0.000 1.011 214 G HN 0.220 nan 8.290 nan 0.000 0.568 215 D N 1.128 121.572 120.400 0.073 0.000 2.271 215 D HA 0.299 4.939 4.640 -0.000 0.000 0.206 215 D C 1.490 177.847 176.300 0.094 0.000 0.967 215 D CA 1.787 55.816 54.000 0.048 0.000 0.867 215 D CB 0.328 41.121 40.800 -0.010 0.000 0.960 215 D HN 0.887 nan 8.370 nan 0.000 0.509 216 S N -1.036 114.722 115.700 0.097 0.000 2.556 216 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 216 S C -1.068 173.607 174.600 0.124 0.000 1.135 216 S CA -0.921 57.354 58.200 0.126 0.000 0.858 216 S CB 2.650 65.905 63.200 0.092 0.000 1.114 216 S HN 0.025 nan 8.310 nan 0.000 0.468 217 A N 1.667 124.588 122.820 0.168 0.000 2.355 217 A HA 0.826 5.146 4.320 -0.000 0.000 0.317 217 A C 0.267 177.981 177.584 0.216 0.000 1.094 217 A CA -0.487 51.640 52.037 0.151 0.000 0.764 217 A CB 1.219 20.287 19.000 0.113 0.000 1.230 217 A HN 1.786 nan 8.150 nan 0.000 0.448 218 S N 1.180 116.985 115.700 0.175 0.000 2.579 218 S HA 0.107 4.577 4.470 -0.000 0.000 0.275 218 S C 0.940 175.722 174.600 0.303 0.000 1.345 218 S CA 0.628 58.954 58.200 0.211 0.000 1.031 218 S CB 0.831 64.126 63.200 0.159 0.000 0.892 218 S HN 0.875 nan 8.310 nan 0.000 0.529 219 E N 1.385 121.823 120.200 0.397 0.000 2.086 219 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 219 E C 1.574 178.388 176.600 0.357 0.000 1.012 219 E CA 2.178 58.881 56.400 0.504 0.000 0.812 219 E CB -0.266 29.770 29.700 0.560 0.000 0.743 219 E HN 0.863 nan 8.360 nan 0.000 0.453 220 E N 0.364 120.762 120.200 0.330 0.000 2.077 220 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 220 E C 1.990 178.712 176.600 0.203 0.000 0.989 220 E CA 1.591 58.169 56.400 0.297 0.000 0.800 220 E CB -0.062 29.766 29.700 0.212 0.000 0.746 220 E HN 0.373 nan 8.360 nan 0.000 0.452 221 E N -0.029 120.254 120.200 0.138 0.000 2.150 221 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 221 E C 1.728 178.331 176.600 0.004 0.000 0.985 221 E CA 0.615 57.059 56.400 0.073 0.000 0.814 221 E CB 0.036 29.773 29.700 0.061 0.000 0.752 221 E HN 0.180 nan 8.360 nan 0.000 0.466 222 I N -0.442 120.088 120.570 -0.067 0.000 2.233 222 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 222 I C 1.853 177.793 176.117 -0.296 0.000 1.093 222 I CA 1.228 62.349 61.300 -0.298 0.000 1.380 222 I CB -1.282 36.347 38.000 -0.619 0.000 1.067 222 I HN 0.281 nan 8.210 nan 0.000 0.413 223 W N 1.649 122.931 121.300 -0.030 0.000 2.358 223 W HA -0.156 4.504 4.660 -0.000 0.000 0.303 223 W C 2.592 179.084 176.519 -0.045 0.000 1.208 223 W CA 0.672 57.994 57.345 -0.037 0.000 1.274 223 W CB -0.436 29.036 29.460 0.019 0.000 1.138 223 W HN 0.170 nan 8.180 nan 0.000 0.515 224 E N 0.307 120.627 120.200 0.201 0.000 2.049 224 E HA -0.314 4.035 4.350 -0.000 0.000 0.198 224 E C 1.871 178.490 176.600 0.031 0.000 1.007 224 E CA 1.865 58.329 56.400 0.107 0.000 0.809 224 E CB -0.334 29.416 29.700 0.084 0.000 0.749 224 E HN 0.162 nan 8.360 nan 0.000 0.450 225 E N 0.970 121.160 120.200 -0.017 0.000 2.106 225 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 225 E C 2.002 178.539 176.600 -0.104 0.000 0.984 225 E CA 0.823 57.184 56.400 -0.065 0.000 0.806 225 E CB -0.180 29.465 29.700 -0.093 0.000 0.750 225 E HN 0.203 nan 8.360 nan 0.000 0.458 226 L N -0.502 120.645 121.223 -0.126 0.000 2.083 226 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 226 L C 2.434 179.177 176.870 -0.212 0.000 1.083 226 L CA 1.163 55.900 54.840 -0.171 0.000 0.752 226 L CB -0.882 41.083 42.059 -0.156 0.000 0.899 226 L HN 0.331 nan 8.230 nan 0.000 0.433 227 G N -0.097 108.606 108.800 -0.163 0.000 2.459 227 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 227 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 227 G C 1.562 176.367 174.900 -0.158 0.000 1.183 227 G CA 0.975 45.908 45.100 -0.278 0.000 0.776 227 G HN 0.205 nan 8.290 nan 0.000 0.552 228 V N 1.705 121.583 119.914 -0.059 0.000 2.546 228 V HA -0.169 3.951 4.120 -0.000 0.000 0.254 228 V C 2.364 178.438 176.094 -0.032 0.000 1.076 228 V CA 2.108 64.396 62.300 -0.019 0.000 1.087 228 V CB -0.545 31.267 31.823 -0.019 0.000 0.674 228 V HN 0.710 nan 8.190 nan 0.000 0.470 229 M N -0.859 118.693 119.600 -0.080 0.000 2.771 229 M HA 0.622 5.102 4.480 -0.000 0.000 0.341 229 M C 0.873 177.145 176.300 -0.046 0.000 1.226 229 M CA 0.436 55.702 55.300 -0.056 0.000 0.955 229 M CB 0.671 33.224 32.600 -0.078 0.000 1.318 229 M HN 0.100 nan 8.290 nan 0.000 0.514 230 G N 0.861 109.594 108.800 -0.111 0.000 2.198 230 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.257 230 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.257 230 G C -0.438 174.388 174.900 -0.125 0.000 1.042 230 G CA 0.090 45.177 45.100 -0.022 0.000 0.791 230 G HN 0.497 nan 8.290 nan 0.000 0.502 231 V N 0.270 119.878 119.914 -0.509 0.000 2.444 231 V HA 0.741 4.861 4.120 -0.000 0.000 0.294 231 V C -0.410 175.411 176.094 -0.454 0.000 1.022 231 V CA -0.966 61.182 62.300 -0.252 0.000 0.850 231 V CB 1.264 32.979 31.823 -0.181 0.000 0.992 231 V HN 0.295 nan 8.190 nan 0.000 0.426 232 Y N 1.109 121.514 120.300 0.174 0.000 2.512 232 Y HA 0.471 5.021 4.550 -0.000 0.000 0.348 232 Y C 0.027 175.895 175.900 -0.054 0.000 0.990 232 Y CA -1.242 56.894 58.100 0.060 0.000 1.033 232 Y CB 1.368 39.831 38.460 0.005 0.000 1.259 232 Y HN 0.621 nan 8.280 nan 0.000 0.461 233 D N 1.213 121.433 120.400 -0.299 0.000 2.401 233 D HA 0.316 4.956 4.640 -0.000 0.000 0.254 233 D C 1.036 177.201 176.300 -0.225 0.000 1.192 233 D CA 1.783 55.427 54.000 -0.593 0.000 0.885 233 D CB 0.641 40.634 40.800 -1.345 0.000 1.147 233 D HN 0.860 nan 8.370 nan 0.000 0.478 234 G N 4.194 112.937 108.800 -0.095 0.000 2.141 234 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 234 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 234 G C 0.169 175.065 174.900 -0.005 0.000 0.982 234 G CA -0.221 44.849 45.100 -0.050 0.000 0.662 234 G HN 0.571 nan 8.290 nan 0.000 0.527 235 R N 0.545 121.071 120.500 0.044 0.000 2.422 235 R HA 0.270 4.609 4.340 -0.000 0.000 0.307 235 R C -0.390 175.983 176.300 0.121 0.000 1.004 235 R CA -0.735 55.411 56.100 0.077 0.000 0.882 235 R CB 1.324 31.697 30.300 0.121 0.000 1.164 235 R HN 0.470 nan 8.270 nan 0.000 0.489 236 E N 3.839 124.092 120.200 0.088 0.000 2.059 236 E HA -0.058 4.291 4.350 -0.000 0.000 0.262 236 E C -0.220 176.462 176.600 0.136 0.000 1.230 236 E CA 0.015 56.480 56.400 0.107 0.000 0.951 236 E CB 0.149 29.890 29.700 0.068 0.000 1.038 236 E HN 0.360 nan 8.360 nan 0.000 0.425 237 H N 2.870 121.994 119.070 0.090 0.000 2.871 237 H HA -0.053 4.503 4.556 -0.000 0.000 0.355 237 H C 1.133 176.479 175.328 0.030 0.000 1.092 237 H CA 1.310 57.403 56.048 0.075 0.000 1.420 237 H CB 1.282 31.125 29.762 0.136 0.000 1.400 237 H HN 0.634 nan 8.280 nan 0.000 0.604 238 T N 0.668 115.158 114.554 -0.106 0.000 2.770 238 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 238 T C 2.113 176.864 174.700 0.084 0.000 1.039 238 T CA 1.190 63.285 62.100 -0.009 0.000 1.142 238 T CB -0.597 68.217 68.868 -0.090 0.000 0.868 238 T HN 0.345 nan 8.240 nan 0.000 0.435 239 V N 0.095 119.999 119.914 -0.018 0.000 2.453 239 V HA -0.017 4.103 4.120 -0.000 0.000 0.247 239 V C 2.141 178.159 176.094 -0.127 0.000 1.048 239 V CA 1.198 63.329 62.300 -0.282 0.000 1.049 239 V CB -0.881 30.492 31.823 -0.751 0.000 0.672 239 V HN 0.489 nan 8.190 nan 0.000 0.457 240 Y N 0.270 120.685 120.300 0.192 0.000 2.481 240 Y HA 0.570 5.120 4.550 -0.000 0.000 0.258 240 Y C 1.541 177.477 175.900 0.060 0.000 1.103 240 Y CA -0.013 58.114 58.100 0.045 0.000 1.287 240 Y CB -0.311 38.048 38.460 -0.168 0.000 1.108 240 Y HN 0.314 nan 8.280 nan 0.000 0.529 241 G N 0.570 109.512 108.800 0.235 0.000 2.632 241 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.224 241 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.224 241 G C -0.631 174.353 174.900 0.139 0.000 1.341 241 G CA -0.563 44.631 45.100 0.157 0.000 0.880 241 G HN 0.071 nan 8.290 nan 0.000 0.566 242 E N 1.751 122.001 120.200 0.082 0.000 2.299 242 E HA 0.254 4.603 4.350 -0.000 0.000 0.272 242 E C -0.830 175.788 176.600 0.030 0.000 1.043 242 E CA -1.127 55.314 56.400 0.068 0.000 0.895 242 E CB 1.247 30.973 29.700 0.042 0.000 1.011 242 E HN 0.202 nan 8.360 nan 0.000 0.432 243 P HA -0.041 nan 4.420 nan 0.000 0.224 243 P C 1.257 178.578 177.300 0.036 0.000 1.157 243 P CA 0.596 63.701 63.100 0.009 0.000 0.799 243 P CB 0.356 32.135 31.700 0.133 0.000 0.809 244 R N 0.985 121.605 120.500 0.200 0.000 2.073 244 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 244 R C 2.512 178.813 176.300 0.001 0.000 1.134 244 R CA 1.471 57.688 56.100 0.196 0.000 0.952 244 R CB -0.531 29.874 30.300 0.175 0.000 0.850 244 R HN -0.103 nan 8.270 nan 0.000 0.433 245 K N 0.284 120.669 120.400 -0.025 0.000 2.074 245 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 245 K C 1.979 178.478 176.600 -0.168 0.000 1.048 245 K CA 1.570 57.817 56.287 -0.066 0.000 0.926 245 K CB -0.211 32.264 32.500 -0.043 0.000 0.713 245 K HN 0.173 nan 8.250 nan 0.000 0.444 246 L N 1.349 122.402 121.223 -0.283 0.000 2.027 246 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 246 L C 2.197 178.601 176.870 -0.777 0.000 1.074 246 L CA 1.430 55.891 54.840 -0.632 0.000 0.745 246 L CB -0.441 41.150 42.059 -0.781 0.000 0.898 246 L HN 0.175 nan 8.230 nan 0.000 0.433 247 L N -1.762 119.160 121.223 -0.502 0.000 2.044 247 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 247 L C 2.168 179.050 176.870 0.020 0.000 1.075 247 L CA 1.594 56.310 54.840 -0.206 0.000 0.747 247 L CB -0.674 41.198 42.059 -0.312 0.000 0.903 247 L HN 0.192 nan 8.230 nan 0.000 0.435 248 T N -1.646 112.847 114.554 -0.103 0.000 3.054 248 T HA -0.019 4.331 4.350 -0.000 0.000 0.259 248 T C 1.627 176.310 174.700 -0.028 0.000 1.092 248 T CA 0.678 62.665 62.100 -0.188 0.000 1.121 248 T CB 0.271 68.945 68.868 -0.324 0.000 0.912 248 T HN 0.251 nan 8.240 nan 0.000 0.489 249 Q N 0.430 120.217 119.800 -0.022 0.000 2.612 249 Q HA 0.157 4.497 4.340 -0.000 0.000 0.193 249 Q C 1.748 177.771 176.000 0.039 0.000 0.828 249 Q CA 0.451 56.265 55.803 0.019 0.000 0.851 249 Q CB -0.647 28.093 28.738 0.003 0.000 1.178 249 Q HN 0.235 nan 8.270 nan 0.000 0.634 250 D N 0.756 121.144 120.400 -0.019 0.000 2.126 250 D HA -0.182 4.458 4.640 -0.000 0.000 0.190 250 D C 1.546 177.940 176.300 0.157 0.000 1.001 250 D CA 1.178 55.194 54.000 0.027 0.000 0.841 250 D CB -0.118 40.625 40.800 -0.095 0.000 0.949 250 D HN 0.288 nan 8.370 nan 0.000 0.446 251 W N 0.324 121.608 121.300 -0.027 0.000 2.770 251 W HA 0.139 4.799 4.660 -0.000 0.000 0.256 251 W C 1.999 178.529 176.519 0.017 0.000 1.291 251 W CA -0.065 57.244 57.345 -0.059 0.000 1.396 251 W CB -0.771 28.610 29.460 -0.130 0.000 1.114 251 W HN -0.117 nan 8.180 nan 0.000 0.637 252 V N 0.188 120.249 119.914 0.245 0.000 2.302 252 V HA -0.248 3.872 4.120 -0.000 0.000 0.243 252 V C 2.229 178.399 176.094 0.127 0.000 1.036 252 V CA 1.702 64.111 62.300 0.182 0.000 1.020 252 V CB -0.737 31.190 31.823 0.174 0.000 0.657 252 V HN 0.050 nan 8.190 nan 0.000 0.453 253 Q N -0.225 119.645 119.800 0.117 0.000 2.152 253 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 253 Q C 2.038 178.087 176.000 0.082 0.000 0.985 253 Q CA 1.540 57.397 55.803 0.091 0.000 0.863 253 Q CB -0.138 28.653 28.738 0.089 0.000 0.904 253 Q HN 0.632 nan 8.270 nan 0.000 0.422 254 E N 0.148 120.415 120.200 0.111 0.000 2.481 254 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 254 E C 0.027 176.589 176.600 -0.062 0.000 1.047 254 E CA 0.075 56.519 56.400 0.074 0.000 0.867 254 E CB 0.159 29.968 29.700 0.181 0.000 0.858 254 E HN 0.350 nan 8.360 nan 0.000 0.513 255 N N -0.370 118.320 118.700 -0.016 0.000 2.741 255 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 255 N C 0.258 175.669 175.510 -0.165 0.000 1.112 255 N CA 0.756 53.766 53.050 -0.066 0.000 0.750 255 N CB -1.817 36.616 38.487 -0.090 0.000 1.119 255 N HN 0.347 nan 8.380 nan 0.000 0.561 256 Y N 0.224 120.458 120.300 -0.110 0.000 2.395 256 Y HA 0.244 4.794 4.550 -0.000 0.000 0.293 256 Y C 1.559 177.358 175.900 -0.168 0.000 1.123 256 Y CA 0.945 58.901 58.100 -0.240 0.000 1.227 256 Y CB 0.476 38.631 38.460 -0.508 0.000 1.012 256 Y HN 0.146 nan 8.280 nan 0.000 0.552 257 L N -0.638 120.650 121.223 0.108 0.000 2.376 257 L HA 0.441 4.781 4.340 -0.000 0.000 0.258 257 L C -0.796 176.203 176.870 0.215 0.000 1.013 257 L CA -0.965 53.987 54.840 0.187 0.000 0.822 257 L CB 2.844 45.075 42.059 0.287 0.000 1.388 257 L HN -0.196 nan 8.230 nan 0.000 0.413 258 E N 0.513 120.862 120.200 0.248 0.000 2.222 258 E HA 0.379 4.729 4.350 -0.000 0.000 0.267 258 E C -2.021 174.692 176.600 0.187 0.000 0.884 258 E CA -0.641 55.872 56.400 0.188 0.000 0.764 258 E CB 2.781 32.559 29.700 0.130 0.000 1.169 258 E HN 0.370 nan 8.360 nan 0.000 0.413 259 Y N 4.212 124.479 120.300 -0.055 0.000 2.349 259 Y HA 0.418 4.968 4.550 -0.000 0.000 0.324 259 Y C -1.390 174.448 175.900 -0.103 0.000 1.005 259 Y CA -0.708 57.236 58.100 -0.260 0.000 1.240 259 Y CB 0.544 38.840 38.460 -0.273 0.000 1.117 259 Y HN 0.530 nan 8.280 nan 0.000 0.463 260 R N 0.759 120.965 120.500 -0.490 0.000 2.781 260 R HA 0.423 4.763 4.340 -0.000 0.000 0.269 260 R C -0.535 175.383 176.300 -0.635 0.000 1.025 260 R CA -0.960 54.877 56.100 -0.439 0.000 0.914 260 R CB 0.523 30.687 30.300 -0.226 0.000 1.236 260 R HN 0.156 nan 8.270 nan 0.000 0.465 261 Q N 0.258 119.650 119.800 -0.679 0.000 2.452 261 Q HA 0.262 4.602 4.340 -0.000 0.000 0.214 261 Q C 0.391 176.081 176.000 -0.516 0.000 0.966 261 Q CA 0.273 55.535 55.803 -0.901 0.000 0.964 261 Q CB -1.479 26.903 28.738 -0.593 0.000 0.992 261 Q HN 0.471 nan 8.270 nan 0.000 0.517 270 Y N 0.739 121.032 120.300 -0.013 0.000 2.602 270 Y HA 0.747 5.297 4.550 -0.000 0.000 0.342 270 Y C 0.345 176.201 175.900 -0.073 0.000 1.029 270 Y CA -0.444 57.573 58.100 -0.138 0.000 1.080 270 Y CB 2.699 41.031 38.460 -0.213 0.000 1.284 270 Y HN 1.012 nan 8.280 nan 0.000 0.485 271 E N 0.465 120.632 120.200 -0.055 0.000 2.430 271 E HA 0.552 4.901 4.350 -0.000 0.000 0.279 271 E C -2.132 174.423 176.600 -0.075 0.000 1.003 271 E CA -0.853 55.572 56.400 0.043 0.000 0.801 271 E CB 2.203 31.941 29.700 0.064 0.000 1.313 271 E HN 0.331 nan 8.360 nan 0.000 0.459 272 F N 0.348 120.403 119.950 0.176 0.000 2.522 272 F HA 0.577 5.103 4.527 -0.000 0.000 0.324 272 F C -0.623 175.277 175.800 0.167 0.000 1.077 272 F CA -0.753 57.364 58.000 0.196 0.000 0.944 272 F CB 1.601 40.696 39.000 0.158 0.000 1.175 272 F HN 0.308 nan 8.300 nan 0.000 0.468 273 L N 0.324 121.769 121.223 0.370 0.000 2.415 273 L HA 0.483 4.823 4.340 -0.000 0.000 0.256 273 L C -1.266 175.867 176.870 0.438 0.000 1.010 273 L CA -0.799 54.251 54.840 0.350 0.000 0.826 273 L CB 0.750 42.942 42.059 0.221 0.000 1.405 273 L HN 0.394 nan 8.230 nan 0.000 0.410 274 W N 0.943 122.335 121.300 0.154 0.000 2.274 274 W HA 0.441 5.101 4.660 -0.000 0.000 0.345 274 W C 0.916 177.489 176.519 0.091 0.000 1.265 274 W CA 0.049 57.471 57.345 0.127 0.000 1.293 274 W CB -0.057 29.510 29.460 0.179 0.000 1.175 274 W HN 0.583 nan 8.180 nan 0.000 0.577 275 G N 2.913 111.857 108.800 0.241 0.000 2.521 275 G HA2 0.419 4.378 3.960 -0.000 0.000 0.323 275 G HA3 0.419 4.378 3.960 -0.000 0.000 0.323 275 G C -1.789 173.168 174.900 0.095 0.000 1.211 275 G CA -1.178 43.998 45.100 0.127 0.000 0.979 275 G HN 0.230 nan 8.290 nan 0.000 0.490 276 P HA -0.159 nan 4.420 nan 0.000 0.216 276 P C 1.595 178.873 177.300 -0.036 0.000 1.150 276 P CA 0.902 64.011 63.100 0.015 0.000 0.837 276 P CB 0.243 31.939 31.700 -0.008 0.000 0.786 277 R N 0.027 120.436 120.500 -0.152 0.000 2.075 277 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 277 R C 2.339 178.506 176.300 -0.222 0.000 1.126 277 R CA 1.536 57.456 56.100 -0.300 0.000 0.963 277 R CB -0.788 29.116 30.300 -0.660 0.000 0.858 277 R HN 0.059 nan 8.270 nan 0.000 0.435 278 A N 0.944 123.680 122.820 -0.139 0.000 1.877 278 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 278 A C 2.157 179.845 177.584 0.174 0.000 1.186 278 A CA 1.300 53.328 52.037 -0.015 0.000 0.620 278 A CB -0.604 18.262 19.000 -0.224 0.000 0.822 278 A HN 0.335 nan 8.150 nan 0.000 0.443 279 L N -0.767 120.627 121.223 0.286 0.000 2.083 279 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 279 L C 3.075 180.035 176.870 0.150 0.000 1.083 279 L CA 1.052 56.064 54.840 0.287 0.000 0.752 279 L CB -0.541 41.632 42.059 0.190 0.000 0.899 279 L HN 0.446 nan 8.230 nan 0.000 0.433 280 A N 0.006 122.871 122.820 0.075 0.000 1.873 280 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 280 A C 2.181 179.795 177.584 0.050 0.000 1.186 280 A CA 1.695 53.754 52.037 0.038 0.000 0.616 280 A CB -0.357 18.637 19.000 -0.009 0.000 0.823 280 A HN 0.467 nan 8.150 nan 0.000 0.442 281 E N -1.869 118.361 120.200 0.050 0.000 2.250 281 E HA 0.067 4.416 4.350 -0.000 0.000 0.192 281 E C 0.716 177.361 176.600 0.075 0.000 0.986 281 E CA 0.843 57.279 56.400 0.059 0.000 0.849 281 E CB 0.187 29.935 29.700 0.080 0.000 0.797 281 E HN 0.483 nan 8.360 nan 0.000 0.482 282 T N -0.731 113.893 114.554 0.117 0.000 2.681 282 T HA 0.384 4.733 4.350 -0.000 0.000 0.296 282 T C -1.518 173.378 174.700 0.328 0.000 1.157 282 T CA -0.477 61.718 62.100 0.158 0.000 1.025 282 T CB 1.674 70.582 68.868 0.067 0.000 1.441 282 T HN 0.105 nan 8.240 nan 0.000 0.504 283 S N -0.483 115.436 115.700 0.365 0.000 2.595 283 S HA 0.505 4.975 4.470 -0.000 0.000 0.281 283 S C 0.427 175.268 174.600 0.402 0.000 1.117 283 S CA -0.761 57.662 58.200 0.373 0.000 0.873 283 S CB 0.880 64.180 63.200 0.167 0.000 1.108 283 S HN 0.769 nan 8.310 nan 0.000 0.477 284 Y N 0.773 120.966 120.300 -0.179 0.000 2.114 284 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 284 Y C 2.590 178.469 175.900 -0.034 0.000 1.165 284 Y CA 1.669 59.620 58.100 -0.248 0.000 1.148 284 Y CB -0.307 37.916 38.460 -0.396 0.000 0.972 284 Y HN 0.536 nan 8.280 nan 0.000 0.504 285 V N -0.001 120.001 119.914 0.147 0.000 2.392 285 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 285 V C 1.932 178.085 176.094 0.098 0.000 1.059 285 V CA 2.019 64.375 62.300 0.093 0.000 1.051 285 V CB -0.446 31.413 31.823 0.060 0.000 0.658 285 V HN 0.365 nan 8.190 nan 0.000 0.455 286 K N -0.791 119.687 120.400 0.129 0.000 2.137 286 K HA -0.000 4.320 4.320 -0.000 0.000 0.202 286 K C 2.014 178.690 176.600 0.126 0.000 1.052 286 K CA 0.704 57.060 56.287 0.115 0.000 0.961 286 K CB -0.067 32.496 32.500 0.106 0.000 0.741 286 K HN 0.285 nan 8.250 nan 0.000 0.452 287 V N 1.748 121.760 119.914 0.164 0.000 2.307 287 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 287 V C 2.108 178.277 176.094 0.124 0.000 1.045 287 V CA 1.597 63.981 62.300 0.140 0.000 1.024 287 V CB -0.348 31.600 31.823 0.208 0.000 0.651 287 V HN 0.265 nan 8.190 nan 0.000 0.449 288 L N -0.288 120.984 121.223 0.081 0.000 2.093 288 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 288 L C 2.558 179.457 176.870 0.048 0.000 1.085 288 L CA 1.781 56.645 54.840 0.041 0.000 0.755 288 L CB -0.585 41.483 42.059 0.016 0.000 0.904 288 L HN 0.399 nan 8.230 nan 0.000 0.435 289 E N -0.452 119.787 120.200 0.066 0.000 2.204 289 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 289 E C 2.041 178.680 176.600 0.065 0.000 0.990 289 E CA 1.193 57.625 56.400 0.054 0.000 0.821 289 E CB 0.085 29.820 29.700 0.058 0.000 0.750 289 E HN 0.528 nan 8.360 nan 0.000 0.477 290 H N -0.558 118.509 119.070 -0.006 0.000 2.333 290 H HA -0.048 4.508 4.556 -0.000 0.000 0.302 290 H C 1.967 177.275 175.328 -0.033 0.000 1.075 290 H CA 1.776 57.812 56.048 -0.020 0.000 1.348 290 H CB -0.238 29.511 29.762 -0.022 0.000 1.393 290 H HN -0.010 nan 8.280 nan 0.000 0.509 291 V N 0.070 119.963 119.914 -0.036 0.000 2.282 291 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 291 V C 2.567 178.593 176.094 -0.114 0.000 1.057 291 V CA 1.770 64.009 62.300 -0.101 0.000 1.032 291 V CB -0.645 31.159 31.823 -0.033 0.000 0.645 291 V HN 0.374 nan 8.190 nan 0.000 0.447 292 V N -0.510 119.365 119.914 -0.065 0.000 2.295 292 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 292 V C 2.560 178.607 176.094 -0.078 0.000 1.049 292 V CA 2.378 64.644 62.300 -0.057 0.000 1.024 292 V CB -0.748 31.058 31.823 -0.027 0.000 0.648 292 V HN 0.458 nan 8.190 nan 0.000 0.447 293 R N -0.450 119.994 120.500 -0.092 0.000 2.096 293 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 293 R C 2.212 178.425 176.300 -0.145 0.000 1.127 293 R CA 1.429 57.470 56.100 -0.099 0.000 0.968 293 R CB -0.228 30.026 30.300 -0.077 0.000 0.861 293 R HN 0.421 nan 8.270 nan 0.000 0.440 294 V N 1.643 121.419 119.914 -0.230 0.000 2.270 294 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 294 V C 1.724 177.731 176.094 -0.146 0.000 1.043 294 V CA 1.812 63.977 62.300 -0.225 0.000 1.014 294 V CB -0.552 31.080 31.823 -0.319 0.000 0.645 294 V HN 0.387 nan 8.190 nan 0.000 0.447 295 N N 0.636 119.261 118.700 -0.125 0.000 2.348 295 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 295 N C 1.389 176.855 175.510 -0.073 0.000 1.019 295 N CA 1.491 54.488 53.050 -0.088 0.000 0.880 295 N CB -0.301 38.142 38.487 -0.072 0.000 0.965 295 N HN 0.532 nan 8.380 nan 0.000 0.437 296 A N 0.758 123.534 122.820 -0.073 0.000 2.423 296 A HA 0.057 4.377 4.320 -0.000 0.000 0.246 296 A C 0.700 178.249 177.584 -0.059 0.000 1.278 296 A CA -0.458 51.545 52.037 -0.057 0.000 0.903 296 A CB -0.127 18.844 19.000 -0.048 0.000 0.997 296 A HN 0.272 nan 8.150 nan 0.000 0.510 297 R N -0.038 120.418 120.500 -0.073 0.000 2.594 297 R HA 0.380 4.720 4.340 -0.000 0.000 0.272 297 R C -0.951 175.309 176.300 -0.066 0.000 1.074 297 R CA -0.386 55.670 56.100 -0.074 0.000 1.105 297 R CB 0.412 30.656 30.300 -0.093 0.000 1.008 297 R HN -0.077 nan 8.270 nan 0.000 0.472 298 V N 4.152 124.030 119.914 -0.060 0.000 2.425 298 V HA 0.057 4.176 4.120 -0.000 0.000 0.276 298 V C 0.950 177.001 176.094 -0.072 0.000 1.017 298 V CA 0.206 62.472 62.300 -0.056 0.000 1.062 298 V CB -0.092 31.704 31.823 -0.045 0.000 0.997 298 V HN 0.681 nan 8.190 nan 0.000 0.476 299 R N 3.992 124.450 120.500 -0.071 0.000 2.539 299 R HA 0.492 4.832 4.340 -0.000 0.000 0.275 299 R C -0.717 175.525 176.300 -0.096 0.000 1.077 299 R CA -0.464 55.584 56.100 -0.087 0.000 1.097 299 R CB 0.787 31.042 30.300 -0.076 0.000 1.018 299 R HN 0.572 nan 8.270 nan 0.000 0.483 300 I N 1.929 122.419 120.570 -0.134 0.000 2.354 300 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 300 I C 0.110 176.112 176.117 -0.191 0.000 0.989 300 I CA -0.263 60.943 61.300 -0.158 0.000 1.188 300 I CB 1.879 39.756 38.000 -0.206 0.000 1.342 300 I HN 0.536 nan 8.210 nan 0.000 0.457 301 A N 5.417 128.155 122.820 -0.137 0.000 2.301 301 A HA 0.630 4.950 4.320 -0.000 0.000 0.312 301 A C -0.881 176.629 177.584 -0.124 0.000 1.182 301 A CA -0.416 51.557 52.037 -0.106 0.000 0.826 301 A CB 0.076 19.062 19.000 -0.024 0.000 1.134 301 A HN 0.518 nan 8.150 nan 0.000 0.501 302 Y N 2.816 123.083 120.300 -0.055 0.000 2.610 302 Y HA 0.226 4.776 4.550 -0.000 0.000 0.332 302 Y C -1.292 174.597 175.900 -0.018 0.000 1.201 302 Y CA -0.616 57.440 58.100 -0.074 0.000 1.465 302 Y CB -0.010 38.378 38.460 -0.121 0.000 1.283 302 Y HN 0.505 nan 8.280 nan 0.000 0.563 303 P HA 0.139 nan 4.420 nan 0.000 0.277 303 P C -0.627 176.840 177.300 0.277 0.000 1.240 303 P CA -0.602 62.615 63.100 0.194 0.000 0.798 303 P CB 1.222 33.046 31.700 0.207 0.000 0.979 304 S N 1.578 117.408 115.700 0.216 0.000 2.596 304 S HA 0.025 4.495 4.470 -0.000 0.000 0.260 304 S C 1.310 176.045 174.600 0.225 0.000 1.336 304 S CA -0.554 57.777 58.200 0.218 0.000 0.993 304 S CB 0.007 63.277 63.200 0.115 0.000 0.923 304 S HN 0.290 nan 8.310 nan 0.000 0.567 305 L N 0.409 121.684 121.223 0.087 0.000 2.187 305 L HA 0.008 4.348 4.340 -0.000 0.000 0.213 305 L C 2.633 179.443 176.870 -0.100 0.000 1.100 305 L CA 1.696 56.412 54.840 -0.206 0.000 0.765 305 L CB -1.176 40.732 42.059 -0.252 0.000 0.904 305 L HN 0.879 nan 8.230 nan 0.000 0.437 306 R N 0.017 120.509 120.500 -0.013 0.000 2.055 306 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 306 R C 2.128 178.442 176.300 0.023 0.000 1.143 306 R CA 1.658 57.757 56.100 -0.001 0.000 0.945 306 R CB -0.374 29.934 30.300 0.013 0.000 0.841 306 R HN 0.416 nan 8.270 nan 0.000 0.429 307 E N -0.224 120.007 120.200 0.053 0.000 2.209 307 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 307 E C 1.753 178.403 176.600 0.084 0.000 0.993 307 E CA 1.184 57.624 56.400 0.067 0.000 0.819 307 E CB -0.123 29.625 29.700 0.081 0.000 0.745 307 E HN 0.498 nan 8.360 nan 0.000 0.477 308 A N 1.174 124.059 122.820 0.107 0.000 1.970 308 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 308 A C 2.333 179.960 177.584 0.072 0.000 1.170 308 A CA 1.164 53.283 52.037 0.137 0.000 0.645 308 A CB -0.326 18.821 19.000 0.244 0.000 0.816 308 A HN 0.273 nan 8.150 nan 0.000 0.447 309 A N -0.337 122.494 122.820 0.017 0.000 2.015 309 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 309 A C 1.663 179.260 177.584 0.022 0.000 1.163 309 A CA 0.851 52.890 52.037 0.003 0.000 0.646 309 A CB -0.457 18.528 19.000 -0.024 0.000 0.806 309 A HN 0.434 nan 8.150 nan 0.000 0.448 310 L N 0.040 121.283 121.223 0.032 0.000 2.682 310 L HA 0.141 4.481 4.340 -0.000 0.000 0.240 310 L C 0.744 177.641 176.870 0.044 0.000 1.178 310 L CA -0.025 54.836 54.840 0.034 0.000 0.970 310 L CB -0.193 41.886 42.059 0.033 0.000 1.179 310 L HN 0.383 nan 8.230 nan 0.000 0.435 311 L N -0.565 120.690 121.223 0.054 0.000 2.640 311 L HA 0.229 4.568 4.340 -0.000 0.000 0.230 311 L C 1.159 178.059 176.870 0.051 0.000 1.123 311 L CA -0.090 54.786 54.840 0.061 0.000 0.900 311 L CB -0.208 41.902 42.059 0.085 0.000 1.146 311 L HN 0.290 nan 8.230 nan 0.000 0.484 312 E N 0.000 120.223 120.200 0.039 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.417 56.400 0.029 0.000 0.976 312 E CB 0.000 29.715 29.700 0.024 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440