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 2hby_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI WXXXSAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIREGIC GKKHSEQVPD ILQLNAIFNM LNTKNCPSLK DATA SEQUENCE DKPKVIIIQA CRGDSPGVVW FKD 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 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.698 174.700 -0.004 0.000 1.109 125 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 125 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 126 S N 1.207 116.904 115.700 -0.004 0.000 2.522 126 S HA 0.003 4.473 4.470 0.000 0.000 0.227 126 S C 2.137 176.733 174.600 -0.006 0.000 0.986 126 S CA 1.232 59.429 58.200 -0.005 0.000 0.929 126 S CB -0.395 62.802 63.200 -0.005 0.000 0.769 126 S HN 1.057 nan 8.310 nan 0.000 0.529 127 S N 1.309 117.006 115.700 -0.006 0.000 2.481 127 S HA 0.232 4.702 4.470 0.000 0.000 0.231 127 S C 1.207 175.803 174.600 -0.007 0.000 0.996 127 S CA 0.206 58.402 58.200 -0.006 0.000 0.942 127 S CB -0.936 62.261 63.200 -0.006 0.000 0.768 127 S HN 0.654 nan 8.310 nan 0.000 0.520 128 G N 1.114 109.909 108.800 -0.008 0.000 2.588 128 G HA2 0.381 4.341 3.960 0.000 0.000 0.278 128 G HA3 0.381 4.341 3.960 0.000 0.000 0.278 128 G C 0.933 175.827 174.900 -0.010 0.000 1.307 128 G CA -0.002 45.093 45.100 -0.009 0.000 1.016 128 G HN 0.471 nan 8.290 nan 0.000 0.503 129 S N -1.362 114.331 115.700 -0.012 0.000 2.453 129 S HA -0.056 4.415 4.470 0.000 0.000 0.231 129 S C 1.623 176.216 174.600 -0.012 0.000 1.005 129 S CA 1.495 59.687 58.200 -0.013 0.000 0.949 129 S CB -0.042 63.148 63.200 -0.016 0.000 0.774 129 S HN 0.528 nan 8.310 nan 0.000 0.510 130 E N 1.365 121.558 120.200 -0.011 0.000 2.442 130 E HA 0.348 4.698 4.350 0.000 0.000 0.195 130 E C 1.593 178.188 176.600 -0.009 0.000 1.030 130 E CA 0.472 56.866 56.400 -0.009 0.000 0.869 130 E CB -0.287 29.409 29.700 -0.006 0.000 0.857 130 E HN 0.598 nan 8.360 nan 0.000 0.505 131 G N 1.694 110.488 108.800 -0.009 0.000 2.629 131 G HA2 -0.438 3.522 3.960 0.000 0.000 0.313 131 G HA3 -0.438 3.522 3.960 0.000 0.000 0.313 131 G C 0.844 175.740 174.900 -0.007 0.000 1.217 131 G CA 0.549 45.644 45.100 -0.009 0.000 0.994 131 G HN 0.327 nan 8.290 nan 0.000 0.549 132 N N 0.609 119.304 118.700 -0.008 0.000 2.336 132 N HA 0.155 4.895 4.740 0.000 0.000 0.189 132 N C 0.649 176.157 175.510 -0.003 0.000 1.113 132 N CA 0.614 53.660 53.050 -0.005 0.000 0.858 132 N CB 0.505 38.988 38.487 -0.006 0.000 0.970 132 N HN 0.365 nan 8.380 nan 0.000 0.471 133 V N 2.192 122.103 119.914 -0.004 0.000 2.470 133 V HA 0.045 4.165 4.120 0.000 0.000 0.276 133 V C 0.745 176.842 176.094 0.005 0.000 1.040 133 V CA -0.462 61.838 62.300 -0.000 0.000 1.008 133 V CB 0.487 32.309 31.823 -0.002 0.000 0.990 133 V HN -0.001 nan 8.190 nan 0.000 0.477 134 K N 4.624 125.030 120.400 0.009 0.000 2.447 134 K HA 0.201 4.521 4.320 0.000 0.000 0.281 134 K C -0.454 176.155 176.600 0.014 0.000 1.031 134 K CA -0.157 56.136 56.287 0.011 0.000 1.019 134 K CB 0.321 32.829 32.500 0.014 0.000 0.918 134 K HN 0.421 nan 8.250 nan 0.000 0.476 135 L N 2.763 123.993 121.223 0.012 0.000 2.417 135 L HA 0.103 4.443 4.340 0.000 0.000 0.268 135 L C 0.138 177.019 176.870 0.018 0.000 1.158 135 L CA -0.280 54.568 54.840 0.012 0.000 0.819 135 L CB 0.930 42.992 42.059 0.006 0.000 1.112 135 L HN 0.674 nan 8.230 nan 0.000 0.458 136 C N 3.065 122.378 119.300 0.022 0.000 2.325 136 C HA 0.519 4.979 4.460 0.000 0.000 0.347 136 C C 0.911 175.912 174.990 0.018 0.000 1.263 136 C CA -0.874 58.160 59.018 0.027 0.000 1.806 136 C CB -0.848 26.916 27.740 0.040 0.000 2.405 136 C HN 0.900 nan 8.230 nan 0.000 0.537 137 S N 5.279 120.989 115.700 0.017 0.000 2.614 137 S HA 0.300 4.770 4.470 0.000 0.000 0.265 137 S C 0.904 175.509 174.600 0.009 0.000 1.303 137 S CA -0.611 57.595 58.200 0.010 0.000 1.000 137 S CB 0.677 63.884 63.200 0.011 0.000 0.935 137 S HN 0.759 nan 8.310 nan 0.000 0.551 138 L N 0.641 121.864 121.223 -0.001 0.000 2.201 138 L HA -0.051 4.289 4.340 0.000 0.000 0.212 138 L C 2.573 179.444 176.870 0.002 0.000 1.105 138 L CA 1.396 56.231 54.840 -0.009 0.000 0.775 138 L CB -0.532 41.517 42.059 -0.017 0.000 0.913 138 L HN 0.743 nan 8.230 nan 0.000 0.440 139 E N -0.512 119.694 120.200 0.010 0.000 2.152 139 E HA -0.180 4.170 4.350 0.000 0.000 0.192 139 E C 2.086 178.705 176.600 0.031 0.000 0.983 139 E CA 0.757 57.168 56.400 0.018 0.000 0.818 139 E CB 0.049 29.759 29.700 0.016 0.000 0.758 139 E HN 0.405 nan 8.360 nan 0.000 0.467 140 E N -0.004 120.216 120.200 0.033 0.000 2.107 140 E HA -0.096 4.254 4.350 0.000 0.000 0.191 140 E C 2.009 178.651 176.600 0.070 0.000 0.982 140 E CA 0.711 57.139 56.400 0.047 0.000 0.809 140 E CB -0.015 29.710 29.700 0.042 0.000 0.756 140 E HN 0.245 nan 8.360 nan 0.000 0.459 141 A N 1.035 123.891 122.820 0.061 0.000 1.930 141 A HA -0.179 4.141 4.320 0.000 0.000 0.217 141 A C 2.047 179.705 177.584 0.123 0.000 1.175 141 A CA 1.046 53.132 52.037 0.082 0.000 0.627 141 A CB -0.173 18.834 19.000 0.010 0.000 0.815 141 A HN 0.114 nan 8.150 nan 0.000 0.443 142 Q N -0.830 119.018 119.800 0.081 0.000 2.245 142 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 142 Q C 2.145 178.225 176.000 0.134 0.000 0.955 142 Q CA 0.659 56.527 55.803 0.107 0.000 0.870 142 Q CB -0.316 28.454 28.738 0.053 0.000 0.945 142 Q HN 0.633 nan 8.270 nan 0.000 0.461 143 R N 0.756 121.318 120.500 0.102 0.000 2.092 143 R HA -0.039 4.301 4.340 0.000 0.000 0.231 143 R C 2.077 178.435 176.300 0.097 0.000 1.119 143 R CA 0.750 56.901 56.100 0.084 0.000 0.970 143 R CB -0.155 30.181 30.300 0.061 0.000 0.864 143 R HN 0.236 nan 8.270 nan 0.000 0.440 144 I N -0.659 119.992 120.570 0.135 0.000 2.233 144 I HA -0.176 3.994 4.170 0.000 0.000 0.243 144 I C 1.010 177.204 176.117 0.127 0.000 1.093 144 I CA 0.787 62.163 61.300 0.128 0.000 1.380 144 I CB -0.213 37.889 38.000 0.170 0.000 1.067 144 I HN 0.073 nan 8.210 nan 0.000 0.413 150 A N 1.163 123.794 122.820 -0.316 0.000 2.302 150 A HA 0.311 4.631 4.320 0.000 0.000 0.219 150 A C 0.629 178.054 177.584 -0.265 0.000 1.243 150 A CA 0.215 52.091 52.037 -0.269 0.000 0.856 150 A CB -0.177 18.733 19.000 -0.150 0.000 0.893 150 A HN 0.637 nan 8.150 nan 0.000 0.491 151 E N -0.274 119.745 120.200 -0.302 0.000 2.651 151 E HA 0.288 4.638 4.350 0.000 0.000 0.208 151 E C -0.958 175.460 176.600 -0.304 0.000 0.997 151 E CA 0.028 56.269 56.400 -0.264 0.000 1.020 151 E CB 0.367 29.953 29.700 -0.191 0.000 1.052 151 E HN 0.582 nan 8.360 nan 0.000 0.465 152 I N 0.450 120.797 120.570 -0.372 0.000 2.569 152 I HA 0.224 4.394 4.170 0.000 0.000 0.296 152 I C -0.445 175.560 176.117 -0.186 0.000 1.028 152 I CA -1.104 60.026 61.300 -0.283 0.000 1.082 152 I CB 1.248 39.027 38.000 -0.368 0.000 1.264 152 I HN -0.085 nan 8.210 nan 0.000 0.429 153 Y N 5.947 126.253 120.300 0.010 0.000 2.526 153 Y HA 0.144 4.694 4.550 0.000 0.000 0.330 153 Y C -1.648 174.344 175.900 0.155 0.000 1.156 153 Y CA -1.324 56.815 58.100 0.066 0.000 1.419 153 Y CB -0.172 38.328 38.460 0.067 0.000 1.250 153 Y HN 0.310 nan 8.280 nan 0.000 0.540 154 P HA 0.160 nan 4.420 nan 0.000 0.271 154 P C -0.570 176.876 177.300 0.244 0.000 1.216 154 P CA 0.177 63.469 63.100 0.320 0.000 0.776 154 P CB 1.137 32.980 31.700 0.237 0.000 0.881 155 I N 3.243 123.932 120.570 0.199 0.000 2.378 155 I HA 0.274 4.444 4.170 0.000 0.000 0.291 155 I C 0.934 177.080 176.117 0.049 0.000 0.992 155 I CA -0.975 60.393 61.300 0.113 0.000 1.154 155 I CB 1.453 39.514 38.000 0.103 0.000 1.315 155 I HN 0.214 nan 8.210 nan 0.000 0.448 156 M N 4.221 123.839 119.600 0.030 0.000 2.226 156 M HA 0.084 4.564 4.480 0.000 0.000 0.324 156 M C 0.440 176.728 176.300 -0.020 0.000 1.112 156 M CA 0.040 55.343 55.300 0.005 0.000 1.176 156 M CB 0.232 32.834 32.600 0.003 0.000 1.430 156 M HN 0.460 nan 8.290 nan 0.000 0.462 157 D N 2.006 122.390 120.400 -0.026 0.000 2.533 157 D HA -0.069 4.571 4.640 0.000 0.000 0.236 157 D C 0.622 176.898 176.300 -0.040 0.000 1.137 157 D CA 0.599 54.576 54.000 -0.037 0.000 0.867 157 D CB 0.793 41.573 40.800 -0.034 0.000 1.170 157 D HN 0.534 nan 8.370 nan 0.000 0.474 158 K N 1.688 122.061 120.400 -0.046 0.000 2.209 158 K HA -0.154 4.166 4.320 0.000 0.000 0.204 158 K C 1.922 178.495 176.600 -0.045 0.000 1.048 158 K CA 1.260 57.517 56.287 -0.050 0.000 0.940 158 K CB 0.072 32.543 32.500 -0.048 0.000 0.729 158 K HN 0.447 nan 8.250 nan 0.000 0.451 159 S N -0.514 115.164 115.700 -0.038 0.000 2.428 159 S HA -0.079 4.391 4.470 0.000 0.000 0.230 159 S C 1.811 176.392 174.600 -0.032 0.000 1.014 159 S CA 1.271 59.451 58.200 -0.033 0.000 0.957 159 S CB 0.080 63.263 63.200 -0.029 0.000 0.784 159 S HN 0.347 nan 8.310 nan 0.000 0.499 160 S N 1.261 116.942 115.700 -0.032 0.000 2.524 160 S HA 0.226 4.696 4.470 0.000 0.000 0.222 160 S C 0.752 175.333 174.600 -0.033 0.000 1.040 160 S CA -0.744 57.439 58.200 -0.029 0.000 0.915 160 S CB -0.475 62.711 63.200 -0.023 0.000 0.831 160 S HN 0.728 nan 8.310 nan 0.000 0.492 161 R N 2.192 122.669 120.500 -0.039 0.000 2.643 161 R HA 0.356 4.696 4.340 0.000 0.000 0.270 161 R C -0.679 175.588 176.300 -0.055 0.000 1.061 161 R CA 0.579 56.653 56.100 -0.044 0.000 1.107 161 R CB -0.266 30.002 30.300 -0.053 0.000 0.999 161 R HN 0.182 nan 8.270 nan 0.000 0.460 162 T N 0.674 115.196 114.554 -0.052 0.000 3.327 162 T HA 0.302 4.652 4.350 0.000 0.000 0.373 162 T C -0.055 174.611 174.700 -0.056 0.000 1.589 162 T CA -0.939 61.126 62.100 -0.058 0.000 1.497 162 T CB 0.235 69.067 68.868 -0.061 0.000 1.032 162 T HN 0.554 nan 8.240 nan 0.000 0.640 163 R N 1.369 121.825 120.500 -0.074 0.000 2.491 163 R HA 0.490 4.830 4.340 0.000 0.000 0.283 163 R C -0.760 175.606 176.300 0.110 0.000 1.072 163 R CA -0.545 55.530 56.100 -0.042 0.000 1.048 163 R CB 0.477 30.544 30.300 -0.389 0.000 0.983 163 R HN 0.346 nan 8.270 nan 0.000 0.450 164 L N 1.778 123.168 121.223 0.279 0.000 2.354 164 L HA 0.665 5.005 4.340 0.000 0.000 0.269 164 L C -0.649 176.579 176.870 0.597 0.000 1.005 164 L CA -0.268 54.767 54.840 0.325 0.000 0.819 164 L CB 2.038 44.095 42.059 -0.004 0.000 1.311 164 L HN 0.796 nan 8.230 nan 0.000 0.423 165 A N 2.788 125.888 122.820 0.468 0.000 2.539 165 A HA 0.859 5.179 4.320 0.000 0.000 0.296 165 A C -2.013 175.569 177.584 -0.004 0.000 1.073 165 A CA -0.471 51.716 52.037 0.249 0.000 0.700 165 A CB 1.744 20.771 19.000 0.044 0.000 1.296 165 A HN 0.573 nan 8.150 nan 0.000 0.405 166 L N 1.746 122.745 121.223 -0.374 0.000 2.381 166 L HA 0.767 5.107 4.340 0.000 0.000 0.274 166 L C -1.476 175.120 176.870 -0.457 0.000 0.988 166 L CA -0.227 54.274 54.840 -0.564 0.000 0.824 166 L CB 1.378 42.723 42.059 -1.191 0.000 1.263 166 L HN 0.593 nan 8.230 nan 0.000 0.410 167 I N 6.299 126.669 120.570 -0.334 0.000 2.389 167 I HA 0.416 4.586 4.170 0.000 0.000 0.288 167 I C -0.677 175.262 176.117 -0.296 0.000 0.999 167 I CA -0.364 60.750 61.300 -0.309 0.000 1.129 167 I CB 1.582 39.469 38.000 -0.188 0.000 1.288 167 I HN 0.492 nan 8.210 nan 0.000 0.444 168 I N 6.230 126.576 120.570 -0.373 0.000 2.330 168 I HA 0.301 4.471 4.170 0.000 0.000 0.289 168 I C -0.552 175.495 176.117 -0.118 0.000 1.001 168 I CA -0.375 60.788 61.300 -0.228 0.000 1.193 168 I CB 1.532 39.402 38.000 -0.217 0.000 1.345 168 I HN 0.547 nan 8.210 nan 0.000 0.461 169 C N 6.650 125.901 119.300 -0.081 0.000 2.346 169 C HA 0.432 4.892 4.460 0.000 0.000 0.326 169 C C -0.341 174.611 174.990 -0.064 0.000 1.224 169 C CA -0.620 58.369 59.018 -0.048 0.000 1.408 169 C CB 0.096 27.802 27.740 -0.056 0.000 2.089 169 C HN 0.789 nan 8.230 nan 0.000 0.456 170 N N 3.859 122.532 118.700 -0.044 0.000 2.426 170 N HA 0.241 4.981 4.740 0.000 0.000 0.257 170 N C 0.446 175.815 175.510 -0.235 0.000 1.002 170 N CA -0.106 52.821 53.050 -0.206 0.000 0.942 170 N CB 1.586 39.967 38.487 -0.177 0.000 1.112 170 N HN 0.895 nan 8.380 nan 0.000 0.499 171 E N 2.387 122.391 120.200 -0.327 0.000 2.288 171 E HA 0.059 4.409 4.350 0.000 0.000 0.200 171 E C -0.356 176.142 176.600 -0.170 0.000 0.880 171 E CA 0.230 56.552 56.400 -0.130 0.000 0.971 171 E CB 0.445 30.105 29.700 -0.066 0.000 0.954 171 E HN 0.422 nan 8.360 nan 0.000 0.489 172 E N 0.099 120.106 120.200 -0.321 0.000 2.146 172 E HA 0.344 4.694 4.350 0.000 0.000 0.282 172 E C -1.416 174.959 176.600 -0.375 0.000 0.989 172 E CA -0.382 55.907 56.400 -0.184 0.000 0.799 172 E CB 0.870 30.513 29.700 -0.095 0.000 1.088 172 E HN 0.058 nan 8.360 nan 0.000 0.397 173 F N 1.298 121.291 119.950 0.072 0.000 2.598 173 F HA 0.294 4.821 4.527 0.000 0.000 0.327 173 F C 1.032 176.863 175.800 0.052 0.000 1.057 173 F CA -0.772 57.275 58.000 0.078 0.000 0.957 173 F CB 1.354 40.426 39.000 0.120 0.000 1.278 173 F HN 0.385 nan 8.300 nan 0.000 0.484 174 D N -0.292 120.255 120.400 0.245 0.000 2.149 174 D HA -0.040 4.600 4.640 0.000 0.000 0.206 174 D C 1.611 177.973 176.300 0.105 0.000 0.967 174 D CA 1.438 55.517 54.000 0.132 0.000 0.848 174 D CB 0.027 40.884 40.800 0.095 0.000 0.998 174 D HN 0.363 nan 8.370 nan 0.000 0.474 175 S N -0.221 115.540 115.700 0.101 0.000 2.641 175 S HA 0.219 4.689 4.470 0.000 0.000 0.239 175 S C 1.057 175.653 174.600 -0.006 0.000 1.081 175 S CA -0.335 57.880 58.200 0.026 0.000 0.904 175 S CB 0.673 63.857 63.200 -0.026 0.000 0.803 175 S HN 0.191 nan 8.310 nan 0.000 0.510 176 I N 1.768 122.320 120.570 -0.031 0.000 2.581 176 I HA 0.420 4.590 4.170 0.000 0.000 0.288 176 I C -2.848 173.224 176.117 -0.074 0.000 1.047 176 I CA -2.585 58.604 61.300 -0.185 0.000 1.374 176 I CB -0.228 37.477 38.000 -0.491 0.000 1.423 176 I HN -0.134 nan 8.210 nan 0.000 0.549 177 P HA 0.047 nan 4.420 nan 0.000 0.269 177 P C -0.480 176.969 177.300 0.249 0.000 1.217 177 P CA -0.357 62.787 63.100 0.074 0.000 0.783 177 P CB 0.426 32.151 31.700 0.041 0.000 0.898 178 R N 2.411 123.053 120.500 0.237 0.000 2.537 178 R HA 0.075 4.415 4.340 0.000 0.000 0.280 178 R C 0.122 176.566 176.300 0.241 0.000 1.058 178 R CA 0.087 56.353 56.100 0.278 0.000 1.057 178 R CB 0.221 30.617 30.300 0.161 0.000 0.973 178 R HN 0.432 nan 8.270 nan 0.000 0.438 179 R N 2.624 123.275 120.500 0.252 0.000 2.608 179 R HA 0.104 4.444 4.340 0.000 0.000 0.277 179 R C -0.348 175.992 176.300 0.067 0.000 1.341 179 R CA -0.047 56.120 56.100 0.112 0.000 1.199 179 R CB 0.519 30.864 30.300 0.074 0.000 1.156 179 R HN 0.504 nan 8.270 nan 0.000 0.558 180 T N 0.630 115.219 114.554 0.058 0.000 2.870 180 T HA 0.231 4.581 4.350 0.000 0.000 0.300 180 T C 1.366 176.079 174.700 0.021 0.000 0.989 180 T CA 0.638 62.761 62.100 0.038 0.000 1.139 180 T CB 1.324 70.215 68.868 0.038 0.000 0.920 180 T HN 0.837 nan 8.240 nan 0.000 0.537 181 G N 1.671 110.479 108.800 0.013 0.000 2.176 181 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 181 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 181 G C 1.094 175.993 174.900 -0.001 0.000 0.986 181 G CA 0.172 45.276 45.100 0.005 0.000 0.643 181 G HN 1.014 nan 8.290 nan 0.000 0.522 182 A N 0.053 122.873 122.820 -0.000 0.000 1.972 182 A HA 0.186 4.506 4.320 0.000 0.000 0.219 182 A C 1.946 179.521 177.584 -0.015 0.000 1.169 182 A CA 2.345 54.377 52.037 -0.008 0.000 0.635 182 A CB -0.277 18.721 19.000 -0.004 0.000 0.810 182 A HN 0.560 nan 8.150 nan 0.000 0.446 183 E N -0.114 120.078 120.200 -0.013 0.000 2.150 183 E HA -0.093 4.257 4.350 0.000 0.000 0.193 183 E C 1.852 178.442 176.600 -0.017 0.000 0.985 183 E CA 1.196 57.585 56.400 -0.017 0.000 0.814 183 E CB -0.338 29.354 29.700 -0.014 0.000 0.752 183 E HN 0.321 nan 8.360 nan 0.000 0.466 184 V N 1.287 121.194 119.914 -0.013 0.000 2.358 184 V HA -0.232 3.888 4.120 0.000 0.000 0.246 184 V C 1.613 177.697 176.094 -0.017 0.000 1.047 184 V CA 2.031 64.324 62.300 -0.012 0.000 1.035 184 V CB -0.510 31.308 31.823 -0.008 0.000 0.658 184 V HN 0.246 nan 8.190 nan 0.000 0.452 185 D N 0.152 120.542 120.400 -0.017 0.000 2.117 185 D HA -0.098 4.542 4.640 0.000 0.000 0.198 185 D C 2.101 178.383 176.300 -0.031 0.000 0.982 185 D CA 1.272 55.260 54.000 -0.021 0.000 0.828 185 D CB -0.154 40.635 40.800 -0.018 0.000 0.967 185 D HN 0.404 nan 8.370 nan 0.000 0.464 186 I N 1.056 121.606 120.570 -0.033 0.000 2.142 186 I HA -0.264 3.906 4.170 0.000 0.000 0.240 186 I C 2.427 178.520 176.117 -0.041 0.000 1.078 186 I CA 1.177 62.451 61.300 -0.043 0.000 1.343 186 I CB -0.454 37.521 38.000 -0.042 0.000 1.046 186 I HN -0.037 nan 8.210 nan 0.000 0.405 187 T N 0.427 114.962 114.554 -0.032 0.000 2.652 187 T HA -0.174 4.176 4.350 0.000 0.000 0.267 187 T C 1.919 176.600 174.700 -0.031 0.000 1.039 187 T CA 1.711 63.794 62.100 -0.029 0.000 1.153 187 T CB -0.927 67.928 68.868 -0.022 0.000 0.863 187 T HN 0.603 nan 8.240 nan 0.000 0.428 188 G N 1.555 110.337 108.800 -0.030 0.000 2.459 188 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 188 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 188 G C 1.549 176.423 174.900 -0.044 0.000 1.183 188 G CA 0.894 45.975 45.100 -0.031 0.000 0.776 188 G HN 0.270 nan 8.290 nan 0.000 0.552 189 M N 0.748 120.318 119.600 -0.051 0.000 2.132 189 M HA -0.020 4.461 4.480 0.000 0.000 0.263 189 M C 2.738 178.987 176.300 -0.084 0.000 1.065 189 M CA 1.376 56.633 55.300 -0.071 0.000 1.122 189 M CB -1.652 30.906 32.600 -0.070 0.000 1.365 189 M HN 0.173 nan 8.290 nan 0.000 0.411 190 T N 0.855 115.368 114.554 -0.067 0.000 2.684 190 T HA -0.142 4.208 4.350 0.000 0.000 0.267 190 T C 1.908 176.578 174.700 -0.050 0.000 1.036 190 T CA 1.291 63.356 62.100 -0.059 0.000 1.148 190 T CB -0.070 68.770 68.868 -0.047 0.000 0.863 190 T HN 0.179 nan 8.240 nan 0.000 0.436 191 M N 0.618 120.192 119.600 -0.043 0.000 2.117 191 M HA 0.075 4.555 4.480 0.000 0.000 0.262 191 M C 2.335 178.610 176.300 -0.042 0.000 1.065 191 M CA 1.069 56.348 55.300 -0.035 0.000 1.114 191 M CB -1.543 31.040 32.600 -0.028 0.000 1.361 191 M HN 0.216 nan 8.290 nan 0.000 0.408 192 L N 0.537 121.725 121.223 -0.060 0.000 2.012 192 L HA -0.164 4.176 4.340 0.000 0.000 0.210 192 L C 2.171 178.978 176.870 -0.105 0.000 1.073 192 L CA 1.760 56.553 54.840 -0.078 0.000 0.748 192 L CB -0.686 41.317 42.059 -0.093 0.000 0.891 192 L HN 0.237 nan 8.230 nan 0.000 0.431 193 L N -1.047 120.090 121.223 -0.143 0.000 2.141 193 L HA -0.183 4.157 4.340 0.000 0.000 0.209 193 L C 2.650 179.535 176.870 0.026 0.000 1.094 193 L CA 1.069 55.809 54.840 -0.168 0.000 0.763 193 L CB -0.623 41.283 42.059 -0.255 0.000 0.908 193 L HN 0.424 nan 8.230 nan 0.000 0.437 194 Q N -0.132 119.671 119.800 0.004 0.000 2.119 194 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 194 Q C 1.920 177.926 176.000 0.011 0.000 0.972 194 Q CA 1.132 56.948 55.803 0.022 0.000 0.847 194 Q CB -0.077 28.662 28.738 0.001 0.000 0.903 194 Q HN 0.543 nan 8.270 nan 0.000 0.433 195 N N 0.689 119.386 118.700 -0.005 0.000 2.223 195 N HA -0.099 4.641 4.740 0.000 0.000 0.185 195 N C 1.569 177.080 175.510 0.001 0.000 1.016 195 N CA 0.927 53.972 53.050 -0.008 0.000 0.863 195 N CB -0.043 38.434 38.487 -0.017 0.000 0.983 195 N HN 0.248 nan 8.380 nan 0.000 0.429 196 L N -0.680 120.558 121.223 0.024 0.000 2.599 196 L HA 0.176 4.516 4.340 0.000 0.000 0.230 196 L C 1.141 178.017 176.870 0.010 0.000 1.141 196 L CA 0.308 55.186 54.840 0.063 0.000 0.877 196 L CB -0.081 42.040 42.059 0.103 0.000 1.009 196 L HN 0.220 nan 8.230 nan 0.000 0.447 197 G N -1.466 107.319 108.800 -0.024 0.000 2.148 197 G HA2 -0.256 3.704 3.960 0.000 0.000 0.203 197 G HA3 -0.256 3.704 3.960 0.000 0.000 0.203 197 G C -0.234 174.520 174.900 -0.244 0.000 0.993 197 G CA -0.687 44.319 45.100 -0.155 0.000 0.661 197 G HN 0.188 nan 8.290 nan 0.000 0.518 198 Y N 1.120 121.403 120.300 -0.028 0.000 2.323 198 Y HA 0.663 5.213 4.550 0.000 0.000 0.331 198 Y C 0.918 176.817 175.900 -0.002 0.000 1.092 198 Y CA -0.332 57.769 58.100 0.003 0.000 1.150 198 Y CB 1.898 40.362 38.460 0.007 0.000 1.200 198 Y HN 0.106 nan 8.280 nan 0.000 0.472 199 S N 2.688 118.475 115.700 0.144 0.000 2.481 199 S HA 0.399 4.869 4.470 0.000 0.000 0.276 199 S C -0.736 173.938 174.600 0.123 0.000 1.247 199 S CA -0.628 57.628 58.200 0.093 0.000 1.053 199 S CB -0.241 62.990 63.200 0.052 0.000 0.925 199 S HN 0.443 nan 8.310 nan 0.000 0.491 200 V N 5.984 125.942 119.914 0.073 0.000 2.370 200 V HA 0.346 4.466 4.120 0.000 0.000 0.283 200 V C 0.099 176.206 176.094 0.022 0.000 1.023 200 V CA -0.904 61.422 62.300 0.043 0.000 0.857 200 V CB 1.520 33.342 31.823 -0.001 0.000 0.985 200 V HN 0.790 nan 8.190 nan 0.000 0.443 201 D N 3.728 124.141 120.400 0.021 0.000 2.232 201 D HA 0.412 5.052 4.640 0.000 0.000 0.242 201 D C -0.757 175.502 176.300 -0.068 0.000 1.093 201 D CA -0.016 53.982 54.000 -0.002 0.000 0.845 201 D CB 2.001 42.830 40.800 0.047 0.000 1.124 201 D HN 0.292 nan 8.370 nan 0.000 0.467 202 V N 5.246 125.125 119.914 -0.058 0.000 2.384 202 V HA 0.348 4.468 4.120 0.000 0.000 0.287 202 V C 0.186 176.237 176.094 -0.071 0.000 1.020 202 V CA -0.735 61.518 62.300 -0.079 0.000 0.850 202 V CB 1.570 33.355 31.823 -0.064 0.000 0.987 202 V HN 0.321 nan 8.190 nan 0.000 0.436 203 K N 4.447 124.793 120.400 -0.091 0.000 2.345 203 K HA 0.635 4.956 4.320 0.000 0.000 0.255 203 K C -0.907 175.648 176.600 -0.075 0.000 0.934 203 K CA -0.702 55.541 56.287 -0.072 0.000 0.801 203 K CB 2.922 35.381 32.500 -0.069 0.000 1.137 203 K HN 0.541 nan 8.250 nan 0.000 0.424 204 K N 1.816 122.177 120.400 -0.065 0.000 2.316 204 K HA 0.310 4.630 4.320 0.000 0.000 0.251 204 K C -0.595 175.953 176.600 -0.086 0.000 0.934 204 K CA -0.872 55.368 56.287 -0.077 0.000 0.802 204 K CB 1.343 33.799 32.500 -0.073 0.000 1.171 204 K HN 0.558 nan 8.250 nan 0.000 0.426 205 N N 1.798 120.421 118.700 -0.128 0.000 2.641 205 N HA -0.202 4.538 4.740 0.000 0.000 0.267 205 N C -1.173 174.278 175.510 -0.099 0.000 1.087 205 N CA 0.844 53.792 53.050 -0.170 0.000 0.731 205 N CB -1.175 37.208 38.487 -0.174 0.000 0.886 205 N HN 0.461 nan 8.380 nan 0.000 0.547 206 L N -0.074 121.111 121.223 -0.063 0.000 2.333 206 L HA 0.536 4.876 4.340 0.000 0.000 0.269 206 L C 1.315 178.199 176.870 0.024 0.000 1.010 206 L CA -0.932 53.901 54.840 -0.011 0.000 0.818 206 L CB 1.822 43.886 42.059 0.008 0.000 1.306 206 L HN 0.253 nan 8.230 nan 0.000 0.430 207 T N -1.686 112.891 114.554 0.039 0.000 2.788 207 T HA 0.348 4.698 4.350 0.000 0.000 0.287 207 T C 1.204 175.946 174.700 0.069 0.000 1.007 207 T CA -0.054 62.085 62.100 0.065 0.000 1.005 207 T CB 1.374 70.276 68.868 0.057 0.000 1.012 207 T HN 0.653 nan 8.240 nan 0.000 0.530 208 A N 0.581 123.446 122.820 0.075 0.000 1.940 208 A HA -0.054 4.266 4.320 0.000 0.000 0.219 208 A C 2.659 180.277 177.584 0.057 0.000 1.176 208 A CA 2.130 54.205 52.037 0.064 0.000 0.631 208 A CB -1.425 17.608 19.000 0.055 0.000 0.814 208 A HN 0.852 nan 8.150 nan 0.000 0.446 209 S N -0.604 115.127 115.700 0.051 0.000 2.383 209 S HA -0.154 4.316 4.470 0.000 0.000 0.227 209 S C 1.651 176.278 174.600 0.045 0.000 1.026 209 S CA 1.501 59.727 58.200 0.044 0.000 0.981 209 S CB -0.443 62.780 63.200 0.038 0.000 0.818 209 S HN 0.588 nan 8.310 nan 0.000 0.472 210 D N 0.789 121.216 120.400 0.045 0.000 2.149 210 D HA -0.010 4.630 4.640 0.000 0.000 0.201 210 D C 1.964 178.295 176.300 0.052 0.000 0.972 210 D CA 0.888 54.912 54.000 0.040 0.000 0.835 210 D CB -0.226 40.592 40.800 0.029 0.000 0.966 210 D HN 0.456 nan 8.370 nan 0.000 0.476 211 M N 0.352 119.993 119.600 0.069 0.000 2.117 211 M HA -0.131 4.349 4.480 0.000 0.000 0.262 211 M C 2.258 178.624 176.300 0.110 0.000 1.065 211 M CA 1.190 56.552 55.300 0.102 0.000 1.114 211 M CB -0.389 32.295 32.600 0.140 0.000 1.361 211 M HN -0.064 nan 8.290 nan 0.000 0.408 212 T N 0.234 114.841 114.554 0.088 0.000 2.684 212 T HA -0.144 4.206 4.350 0.000 0.000 0.267 212 T C 1.730 176.479 174.700 0.083 0.000 1.036 212 T CA 2.058 64.208 62.100 0.083 0.000 1.148 212 T CB -0.459 68.446 68.868 0.062 0.000 0.863 212 T HN 0.428 nan 8.240 nan 0.000 0.436 213 T N 1.385 115.978 114.554 0.065 0.000 2.746 213 T HA -0.094 4.256 4.350 0.000 0.000 0.267 213 T C 1.979 176.722 174.700 0.071 0.000 1.039 213 T CA 1.300 63.433 62.100 0.055 0.000 1.142 213 T CB -0.250 68.640 68.868 0.037 0.000 0.866 213 T HN 0.300 nan 8.240 nan 0.000 0.444 214 E N 0.470 120.716 120.200 0.076 0.000 2.106 214 E HA -0.015 4.335 4.350 0.000 0.000 0.192 214 E C 1.941 178.624 176.600 0.139 0.000 0.984 214 E CA 0.425 56.876 56.400 0.085 0.000 0.806 214 E CB -0.374 29.354 29.700 0.047 0.000 0.750 214 E HN 0.148 nan 8.360 nan 0.000 0.458 215 L N 1.001 122.311 121.223 0.145 0.000 2.046 215 L HA -0.111 4.229 4.340 0.000 0.000 0.208 215 L C 2.017 179.032 176.870 0.241 0.000 1.077 215 L CA 1.741 56.701 54.840 0.200 0.000 0.747 215 L CB -0.889 41.282 42.059 0.187 0.000 0.896 215 L HN 0.235 nan 8.230 nan 0.000 0.432 216 E N -0.967 119.343 120.200 0.184 0.000 2.077 216 E HA -0.203 4.147 4.350 0.000 0.000 0.193 216 E C 2.165 178.908 176.600 0.238 0.000 0.989 216 E CA 1.168 57.687 56.400 0.197 0.000 0.800 216 E CB 0.005 29.770 29.700 0.108 0.000 0.746 216 E HN 0.498 nan 8.360 nan 0.000 0.452 217 A N 0.529 123.450 122.820 0.168 0.000 1.930 217 A HA -0.171 4.149 4.320 0.000 0.000 0.217 217 A C 1.913 179.642 177.584 0.241 0.000 1.175 217 A CA 0.898 53.026 52.037 0.151 0.000 0.627 217 A CB -0.627 18.436 19.000 0.105 0.000 0.815 217 A HN 0.347 nan 8.150 nan 0.000 0.443 218 F N 0.984 121.014 119.950 0.133 0.000 2.186 218 F HA -0.022 4.505 4.527 0.000 0.000 0.299 218 F C 2.435 178.393 175.800 0.264 0.000 1.090 218 F CA 1.044 59.145 58.000 0.168 0.000 1.307 218 F CB -0.301 38.779 39.000 0.133 0.000 1.019 218 F HN 0.230 nan 8.300 nan 0.000 0.489 219 A N -1.363 121.606 122.820 0.247 0.000 2.067 219 A HA -0.180 4.140 4.320 0.000 0.000 0.219 219 A C 1.433 179.030 177.584 0.021 0.000 1.158 219 A CA 1.671 53.754 52.037 0.077 0.000 0.661 219 A CB -1.065 17.993 19.000 0.097 0.000 0.801 219 A HN 0.589 nan 8.150 nan 0.000 0.452 220 H N -0.872 118.225 119.070 0.045 0.000 2.553 220 H HA 0.193 4.749 4.556 0.000 0.000 0.265 220 H C 0.381 175.710 175.328 0.002 0.000 0.964 220 H CA -0.143 55.922 56.048 0.027 0.000 1.156 220 H CB 0.217 29.995 29.762 0.027 0.000 1.411 220 H HN 0.184 nan 8.280 nan 0.000 0.558 221 R N 2.231 122.761 120.500 0.051 0.000 2.484 221 R HA -0.025 4.315 4.340 0.000 0.000 0.293 221 R C -1.676 174.557 176.300 -0.112 0.000 1.023 221 R CA -0.870 55.172 56.100 -0.098 0.000 1.037 221 R CB 0.265 30.360 30.300 -0.341 0.000 0.951 221 R HN 0.316 nan 8.270 nan 0.000 0.418 222 P HA -0.099 nan 4.420 nan 0.000 0.222 222 P C 0.203 177.450 177.300 -0.088 0.000 1.147 222 P CA 1.043 64.109 63.100 -0.057 0.000 0.790 222 P CB 0.373 32.052 31.700 -0.036 0.000 0.780 223 E N -1.075 119.022 120.200 -0.172 0.000 2.268 223 E HA -0.173 4.177 4.350 0.000 0.000 0.195 223 E C 1.979 178.484 176.600 -0.159 0.000 0.995 223 E CA 0.734 57.028 56.400 -0.176 0.000 0.836 223 E CB -0.662 28.907 29.700 -0.219 0.000 0.763 223 E HN 0.417 nan 8.360 nan 0.000 0.491 224 H N 0.408 119.412 119.070 -0.109 0.000 2.456 224 H HA -0.058 4.498 4.556 0.000 0.000 0.296 224 H C 1.888 177.178 175.328 -0.063 0.000 1.079 224 H CA 1.095 57.081 56.048 -0.104 0.000 1.322 224 H CB 0.097 29.764 29.762 -0.158 0.000 1.388 224 H HN 0.110 nan 8.280 nan 0.000 0.538 225 K N 0.855 121.287 120.400 0.052 0.000 2.097 225 K HA -0.078 4.242 4.320 0.000 0.000 0.205 225 K C 0.871 177.480 176.600 0.014 0.000 1.050 225 K CA 1.581 57.882 56.287 0.023 0.000 0.938 225 K CB 0.231 32.733 32.500 0.004 0.000 0.718 225 K HN 0.314 nan 8.250 nan 0.000 0.442 226 T N -1.369 113.186 114.554 0.001 0.000 3.251 226 T HA 0.173 4.523 4.350 0.000 0.000 0.259 226 T C 0.130 174.829 174.700 -0.002 0.000 0.998 226 T CA -0.623 61.475 62.100 -0.005 0.000 0.905 226 T CB 0.500 69.357 68.868 -0.018 0.000 1.067 226 T HN -0.044 nan 8.240 nan 0.000 0.569 227 S N 1.178 116.892 115.700 0.023 0.000 2.600 227 S HA 0.489 4.959 4.470 0.000 0.000 0.300 227 S C -0.152 174.480 174.600 0.054 0.000 1.087 227 S CA -0.638 57.585 58.200 0.039 0.000 0.965 227 S CB 1.519 64.774 63.200 0.091 0.000 1.089 227 S HN 0.399 nan 8.310 nan 0.000 0.496 228 D N 0.445 120.877 120.400 0.055 0.000 2.407 228 D HA 0.248 4.888 4.640 0.000 0.000 0.208 228 D C 0.334 176.674 176.300 0.067 0.000 1.083 228 D CA 0.146 54.184 54.000 0.062 0.000 0.844 228 D CB 0.119 40.958 40.800 0.064 0.000 0.967 228 D HN 0.482 nan 8.370 nan 0.000 0.506 229 S N -2.536 113.238 115.700 0.124 0.000 2.643 229 S HA 0.610 5.081 4.470 0.000 0.000 0.266 229 S C -0.945 173.846 174.600 0.319 0.000 1.130 229 S CA -0.819 57.473 58.200 0.152 0.000 0.817 229 S CB 1.905 65.229 63.200 0.206 0.000 1.107 229 S HN 0.034 nan 8.310 nan 0.000 0.471 230 T N -0.050 114.632 114.554 0.212 0.000 2.868 230 T HA 0.722 5.072 4.350 0.000 0.000 0.306 230 T C -2.240 172.447 174.700 -0.022 0.000 1.224 230 T CA -0.455 61.810 62.100 0.275 0.000 1.012 230 T CB 0.993 70.030 68.868 0.282 0.000 1.221 230 T HN 0.504 nan 8.240 nan 0.000 0.499 231 F N 2.655 122.510 119.950 -0.159 0.000 2.529 231 F HA 0.697 5.224 4.527 0.000 0.000 0.320 231 F C -0.788 174.888 175.800 -0.207 0.000 1.118 231 F CA -0.966 56.882 58.000 -0.252 0.000 0.915 231 F CB 1.819 40.547 39.000 -0.454 0.000 1.161 231 F HN 0.220 nan 8.300 nan 0.000 0.445 232 L N 4.734 125.910 121.223 -0.080 0.000 2.333 232 L HA 0.635 4.975 4.340 0.000 0.000 0.280 232 L C -0.723 176.032 176.870 -0.191 0.000 1.004 232 L CA -0.859 53.851 54.840 -0.217 0.000 0.820 232 L CB 1.512 43.510 42.059 -0.103 0.000 1.247 232 L HN 0.248 nan 8.230 nan 0.000 0.416 233 V N 4.026 123.707 119.914 -0.388 0.000 2.444 233 V HA 0.519 4.640 4.120 0.000 0.000 0.294 233 V C -0.635 175.176 176.094 -0.471 0.000 1.022 233 V CA -0.572 61.576 62.300 -0.253 0.000 0.850 233 V CB 1.678 33.412 31.823 -0.148 0.000 0.992 233 V HN 0.403 nan 8.190 nan 0.000 0.426 234 F N 4.601 124.524 119.950 -0.044 0.000 2.467 234 F HA 0.748 5.275 4.527 0.000 0.000 0.336 234 F C 0.133 175.922 175.800 -0.018 0.000 1.123 234 F CA -0.632 57.349 58.000 -0.033 0.000 0.964 234 F CB 1.947 40.932 39.000 -0.024 0.000 1.136 234 F HN 0.253 nan 8.300 nan 0.000 0.447 235 M N 3.732 123.408 119.600 0.127 0.000 2.124 235 M HA 0.491 4.971 4.480 0.000 0.000 0.280 235 M C -0.622 175.733 176.300 0.091 0.000 0.954 235 M CA -0.198 55.148 55.300 0.077 0.000 0.958 235 M CB 2.099 34.711 32.600 0.020 0.000 1.611 235 M HN 0.631 nan 8.290 nan 0.000 0.449 236 S N 0.118 115.877 115.700 0.098 0.000 2.683 236 S HA 0.474 4.944 4.470 0.000 0.000 0.269 236 S C -1.387 173.236 174.600 0.039 0.000 1.165 236 S CA -0.776 57.522 58.200 0.164 0.000 0.840 236 S CB 1.310 64.665 63.200 0.258 0.000 1.169 236 S HN 0.736 nan 8.310 nan 0.000 0.490 237 H N 0.267 119.375 119.070 0.064 0.000 2.771 237 H HA 0.480 5.036 4.556 0.000 0.000 0.364 237 H C 0.578 175.852 175.328 -0.090 0.000 1.133 237 H CA 1.121 57.096 56.048 -0.122 0.000 1.423 237 H CB 0.736 30.261 29.762 -0.394 0.000 1.425 237 H HN 0.789 nan 8.280 nan 0.000 0.606 238 G N 1.218 110.048 108.800 0.051 0.000 2.696 238 G HA2 0.538 4.498 3.960 0.000 0.000 0.295 238 G HA3 0.538 4.498 3.960 0.000 0.000 0.295 238 G C -0.692 174.184 174.900 -0.041 0.000 1.398 238 G CA -0.672 44.415 45.100 -0.022 0.000 0.920 238 G HN 0.631 nan 8.290 nan 0.000 0.492 239 I N -1.770 118.758 120.570 -0.071 0.000 3.445 239 I HA 0.737 4.907 4.170 0.000 0.000 0.303 239 I C 1.501 177.595 176.117 -0.039 0.000 1.129 239 I CA -1.378 59.892 61.300 -0.049 0.000 0.989 239 I CB 1.731 39.700 38.000 -0.051 0.000 1.314 239 I HN 0.459 nan 8.210 nan 0.000 0.488 240 R N 0.893 121.377 120.500 -0.027 0.000 2.096 240 R HA -0.111 4.229 4.340 0.000 0.000 0.235 240 R C 1.669 177.950 176.300 -0.032 0.000 1.127 240 R CA 1.976 58.061 56.100 -0.025 0.000 0.968 240 R CB -0.526 29.763 30.300 -0.018 0.000 0.861 240 R HN 0.779 nan 8.270 nan 0.000 0.440 241 E N -1.221 118.960 120.200 -0.032 0.000 2.150 241 E HA 0.152 4.502 4.350 0.000 0.000 0.193 241 E C 0.597 177.168 176.600 -0.048 0.000 0.985 241 E CA 1.183 57.563 56.400 -0.034 0.000 0.814 241 E CB 0.293 29.980 29.700 -0.023 0.000 0.752 241 E HN 0.517 nan 8.360 nan 0.000 0.466 242 G N -1.159 107.603 108.800 -0.062 0.000 2.398 242 G HA2 0.134 4.094 3.960 0.000 0.000 0.251 242 G HA3 0.134 4.094 3.960 0.000 0.000 0.251 242 G C -1.397 173.450 174.900 -0.087 0.000 1.277 242 G CA -0.839 44.217 45.100 -0.074 0.000 0.927 242 G HN -0.005 nan 8.290 nan 0.000 0.477 243 I N 0.894 121.412 120.570 -0.088 0.000 2.396 243 I HA 0.382 4.552 4.170 0.000 0.000 0.292 243 I C 0.388 176.469 176.117 -0.060 0.000 0.999 243 I CA -0.568 60.698 61.300 -0.058 0.000 1.310 243 I CB 1.354 39.327 38.000 -0.045 0.000 1.404 243 I HN 0.474 nan 8.210 nan 0.000 0.496 244 C N 5.131 124.399 119.300 -0.053 0.000 2.527 244 C HA 0.546 5.006 4.460 0.000 0.000 0.396 244 C C 1.204 176.298 174.990 0.173 0.000 1.289 244 C CA -0.598 58.376 59.018 -0.074 0.000 2.047 244 C CB -0.224 27.412 27.740 -0.174 0.000 2.568 244 C HN 0.954 nan 8.230 nan 0.000 0.573 245 G N 1.747 110.657 108.800 0.183 0.000 2.563 245 G HA2 0.343 4.303 3.960 0.000 0.000 0.283 245 G HA3 0.343 4.303 3.960 0.000 0.000 0.283 245 G C 0.807 175.924 174.900 0.362 0.000 1.309 245 G CA -0.433 44.802 45.100 0.226 0.000 1.022 245 G HN 0.907 nan 8.290 nan 0.000 0.501 246 K N -0.927 119.592 120.400 0.199 0.000 2.283 246 K HA 0.054 4.374 4.320 0.000 0.000 0.202 246 K C 1.477 178.229 176.600 0.254 0.000 1.048 246 K CA 1.138 57.517 56.287 0.154 0.000 0.948 246 K CB 0.063 32.521 32.500 -0.071 0.000 0.742 246 K HN 0.304 nan 8.250 nan 0.000 0.458 247 K N 0.750 121.271 120.400 0.201 0.000 2.410 247 K HA 0.035 4.356 4.320 0.000 0.000 0.200 247 K C -0.540 176.156 176.600 0.161 0.000 1.023 247 K CA -0.284 56.093 56.287 0.150 0.000 1.149 247 K CB 0.105 32.662 32.500 0.095 0.000 0.859 247 K HN 0.251 nan 8.250 nan 0.000 0.514 248 H N 1.003 120.152 119.070 0.132 0.000 2.764 248 H HA 0.134 4.690 4.556 0.000 0.000 0.341 248 H C -0.325 175.021 175.328 0.029 0.000 1.072 248 H CA -0.004 56.088 56.048 0.073 0.000 1.444 248 H CB 0.634 30.439 29.762 0.071 0.000 1.458 248 H HN 0.072 nan 8.280 nan 0.000 0.572 249 S N 2.177 117.458 115.700 -0.698 0.000 2.607 249 S HA 0.191 4.661 4.470 0.000 0.000 0.273 249 S C 0.575 174.808 174.600 -0.611 0.000 1.148 249 S CA -0.937 56.925 58.200 -0.563 0.000 0.833 249 S CB 1.625 64.689 63.200 -0.226 0.000 1.130 249 S HN 0.798 nan 8.310 nan 0.000 0.470 250 E N 0.102 120.100 120.200 -0.337 0.000 2.204 250 E HA -0.160 4.190 4.350 0.000 0.000 0.194 250 E C 1.538 178.069 176.600 -0.115 0.000 0.989 250 E CA 1.243 57.536 56.400 -0.178 0.000 0.824 250 E CB -0.072 29.570 29.700 -0.098 0.000 0.756 250 E HN 0.645 nan 8.360 nan 0.000 0.477 251 Q N -0.512 119.220 119.800 -0.115 0.000 1.994 251 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 251 Q C 0.350 176.315 176.000 -0.059 0.000 0.976 251 Q CA 0.803 56.564 55.803 -0.069 0.000 0.828 251 Q CB 0.373 29.076 28.738 -0.058 0.000 0.894 251 Q HN -0.003 nan 8.270 nan 0.000 0.432 252 V N 2.567 122.434 119.914 -0.077 0.000 2.325 252 V HA 0.325 4.445 4.120 0.000 0.000 0.280 252 V C -2.477 173.592 176.094 -0.042 0.000 1.016 252 V CA -1.996 60.280 62.300 -0.040 0.000 0.818 252 V CB 1.060 32.872 31.823 -0.019 0.000 1.019 252 V HN 0.059 nan 8.190 nan 0.000 0.434 253 P HA 0.263 nan 4.420 nan 0.000 0.271 253 P C -0.699 176.727 177.300 0.210 0.000 1.216 253 P CA -0.011 63.188 63.100 0.166 0.000 0.776 253 P CB 0.652 32.446 31.700 0.155 0.000 0.881 254 D N 3.186 123.816 120.400 0.384 0.000 2.400 254 D HA 0.291 4.931 4.640 0.000 0.000 0.272 254 D C -1.174 175.198 176.300 0.120 0.000 1.220 254 D CA -0.143 53.982 54.000 0.208 0.000 0.897 254 D CB -0.179 40.744 40.800 0.206 0.000 1.134 254 D HN -0.006 nan 8.370 nan 0.000 0.507 255 I N 2.804 123.410 120.570 0.059 0.000 2.465 255 I HA 0.375 4.545 4.170 0.000 0.000 0.291 255 I C -0.538 175.575 176.117 -0.006 0.000 1.014 255 I CA -1.064 60.227 61.300 -0.015 0.000 1.093 255 I CB 1.553 39.532 38.000 -0.036 0.000 1.267 255 I HN 0.308 nan 8.210 nan 0.000 0.431 256 L N 6.817 128.025 121.223 -0.025 0.000 2.265 256 L HA 0.388 4.728 4.340 0.000 0.000 0.289 256 L C 0.090 176.913 176.870 -0.078 0.000 1.033 256 L CA -0.003 54.814 54.840 -0.039 0.000 0.814 256 L CB 0.756 42.792 42.059 -0.038 0.000 1.203 256 L HN 0.540 nan 8.230 nan 0.000 0.423 257 Q N 2.904 122.668 119.800 -0.060 0.000 2.299 257 Q HA 0.093 4.434 4.340 0.000 0.000 0.246 257 Q C 0.770 176.723 176.000 -0.079 0.000 0.935 257 Q CA -0.497 55.268 55.803 -0.064 0.000 0.887 257 Q CB 1.769 30.484 28.738 -0.039 0.000 1.223 257 Q HN 0.733 nan 8.270 nan 0.000 0.439 258 L N 3.192 124.371 121.223 -0.073 0.000 2.083 258 L HA -0.224 4.116 4.340 0.000 0.000 0.209 258 L C 1.653 178.572 176.870 0.082 0.000 1.083 258 L CA 2.016 56.842 54.840 -0.024 0.000 0.752 258 L CB -0.685 41.370 42.059 -0.007 0.000 0.899 258 L HN 0.712 nan 8.230 nan 0.000 0.433 259 N N -0.506 118.195 118.700 0.001 0.000 2.137 259 N HA -0.201 4.539 4.740 0.000 0.000 0.190 259 N C 1.815 177.371 175.510 0.076 0.000 1.017 259 N CA 1.593 54.646 53.050 0.005 0.000 0.859 259 N CB -0.199 38.264 38.487 -0.039 0.000 1.002 259 N HN 0.516 nan 8.380 nan 0.000 0.428 260 A N 0.153 122.997 122.820 0.041 0.000 1.930 260 A HA -0.055 4.265 4.320 0.000 0.000 0.217 260 A C 2.195 179.816 177.584 0.062 0.000 1.175 260 A CA 1.040 53.102 52.037 0.043 0.000 0.627 260 A CB -0.665 18.344 19.000 0.015 0.000 0.815 260 A HN 0.370 nan 8.150 nan 0.000 0.443 261 I N -1.846 118.748 120.570 0.039 0.000 2.179 261 I HA -0.254 3.916 4.170 0.000 0.000 0.242 261 I C 2.261 178.402 176.117 0.040 0.000 1.088 261 I CA 1.395 62.703 61.300 0.013 0.000 1.357 261 I CB -0.409 37.505 38.000 -0.145 0.000 1.051 261 I HN 0.293 nan 8.210 nan 0.000 0.409 262 F N 1.244 121.177 119.950 -0.029 0.000 2.102 262 F HA -0.215 4.312 4.527 0.000 0.000 0.298 262 F C 2.292 178.090 175.800 -0.004 0.000 1.105 262 F CA 1.965 59.956 58.000 -0.016 0.000 1.239 262 F CB -0.882 38.101 39.000 -0.028 0.000 0.991 262 F HN 0.102 nan 8.300 nan 0.000 0.474 263 N N -0.345 118.467 118.700 0.186 0.000 2.120 263 N HA -0.199 4.541 4.740 0.000 0.000 0.188 263 N C 1.793 177.348 175.510 0.075 0.000 1.024 263 N CA 1.301 54.415 53.050 0.107 0.000 0.852 263 N CB -0.247 38.287 38.487 0.079 0.000 1.003 263 N HN 0.237 nan 8.380 nan 0.000 0.424 264 M N 0.031 119.676 119.600 0.075 0.000 2.374 264 M HA -0.028 4.452 4.480 0.000 0.000 0.264 264 M C 0.843 177.176 176.300 0.055 0.000 1.067 264 M CA 0.785 56.131 55.300 0.076 0.000 1.103 264 M CB 0.324 32.982 32.600 0.098 0.000 1.402 264 M HN 0.175 nan 8.290 nan 0.000 0.444 265 L N -0.097 121.140 121.223 0.024 0.000 2.693 265 L HA 0.158 4.498 4.340 0.000 0.000 0.235 265 L C 0.791 177.633 176.870 -0.046 0.000 1.127 265 L CA 0.261 55.087 54.840 -0.025 0.000 0.914 265 L CB -1.153 40.869 42.059 -0.062 0.000 1.193 265 L HN 0.425 nan 8.230 nan 0.000 0.502 266 N N -1.592 117.105 118.700 -0.004 0.000 2.285 266 N HA -0.032 4.708 4.740 0.000 0.000 0.262 266 N C 0.700 176.201 175.510 -0.014 0.000 1.299 266 N CA 0.072 53.126 53.050 0.007 0.000 0.930 266 N CB 0.617 39.134 38.487 0.050 0.000 1.157 266 N HN -0.197 nan 8.380 nan 0.000 0.532 267 T N -0.741 113.811 114.554 -0.004 0.000 2.833 267 T HA -0.153 4.197 4.350 0.000 0.000 0.269 267 T C 1.670 176.361 174.700 -0.016 0.000 1.054 267 T CA 1.039 63.131 62.100 -0.013 0.000 1.135 267 T CB -0.204 68.664 68.868 0.000 0.000 0.869 267 T HN 0.537 nan 8.240 nan 0.000 0.466 268 K N 1.204 121.602 120.400 -0.004 0.000 2.031 268 K HA -0.029 4.291 4.320 0.000 0.000 0.205 268 K C 1.607 178.200 176.600 -0.012 0.000 1.049 268 K CA 1.431 57.717 56.287 -0.002 0.000 0.939 268 K CB -0.102 32.404 32.500 0.011 0.000 0.717 268 K HN 0.302 nan 8.250 nan 0.000 0.438 269 N N -1.166 117.528 118.700 -0.009 0.000 2.373 269 N HA 0.012 4.752 4.740 0.000 0.000 0.181 269 N C -0.430 175.036 175.510 -0.074 0.000 1.082 269 N CA 0.040 53.082 53.050 -0.013 0.000 0.885 269 N CB 0.762 39.268 38.487 0.031 0.000 0.977 269 N HN 0.052 nan 8.380 nan 0.000 0.462 270 C N 1.489 120.739 119.300 -0.083 0.000 3.498 270 C HA 0.362 4.822 4.460 0.000 0.000 0.218 270 C C -1.788 173.136 174.990 -0.110 0.000 1.284 270 C CA -1.540 57.400 59.018 -0.130 0.000 1.343 270 C CB 0.204 27.864 27.740 -0.133 0.000 1.825 270 C HN 0.227 nan 8.230 nan 0.000 0.518 271 P HA -0.042 nan 4.420 nan 0.000 0.226 271 P C 1.418 178.683 177.300 -0.059 0.000 1.153 271 P CA 1.148 64.209 63.100 -0.064 0.000 0.777 271 P CB 0.237 31.906 31.700 -0.053 0.000 0.794 272 S N -0.291 115.364 115.700 -0.076 0.000 2.447 272 S HA 0.035 4.505 4.470 0.000 0.000 0.233 272 S C 1.542 176.111 174.600 -0.052 0.000 1.006 272 S CA 0.724 58.897 58.200 -0.046 0.000 0.957 272 S CB -0.563 62.627 63.200 -0.018 0.000 0.773 272 S HN 0.195 nan 8.310 nan 0.000 0.507 273 L N 0.982 122.141 121.223 -0.107 0.000 2.818 273 L HA 0.244 4.584 4.340 0.000 0.000 0.243 273 L C 0.662 177.492 176.870 -0.067 0.000 1.185 273 L CA -0.170 54.602 54.840 -0.114 0.000 0.988 273 L CB 0.019 41.946 42.059 -0.221 0.000 1.292 273 L HN 0.077 nan 8.230 nan 0.000 0.519 274 K N 1.456 121.833 120.400 -0.039 0.000 2.484 274 K HA -0.104 4.216 4.320 0.000 0.000 0.280 274 K C -0.030 176.580 176.600 0.017 0.000 1.013 274 K CA 0.507 56.788 56.287 -0.010 0.000 1.029 274 K CB 0.384 32.882 32.500 -0.004 0.000 0.902 274 K HN 0.154 nan 8.250 nan 0.000 0.481 275 D N 1.433 121.859 120.400 0.043 0.000 3.046 275 D HA -0.163 4.477 4.640 0.000 0.000 0.210 275 D C -0.914 175.464 176.300 0.129 0.000 1.124 275 D CA 1.316 55.380 54.000 0.107 0.000 0.986 275 D CB -0.590 40.270 40.800 0.100 0.000 1.118 275 D HN 0.587 nan 8.370 nan 0.000 0.416 276 K N 0.396 120.799 120.400 0.006 0.000 2.221 276 K HA 0.485 4.805 4.320 0.000 0.000 0.258 276 K C -2.634 173.809 176.600 -0.262 0.000 0.944 276 K CA -1.730 54.496 56.287 -0.101 0.000 0.823 276 K CB 1.873 34.344 32.500 -0.049 0.000 1.113 276 K HN -0.205 nan 8.250 nan 0.000 0.431 277 P HA 0.026 nan 4.420 nan 0.000 0.267 277 P C -1.294 175.812 177.300 -0.324 0.000 1.209 277 P CA -0.100 62.679 63.100 -0.535 0.000 0.763 277 P CB 0.407 31.710 31.700 -0.661 0.000 0.816 278 K N 2.288 122.510 120.400 -0.297 0.000 2.521 278 K HA 0.392 4.712 4.320 0.000 0.000 0.248 278 K C -0.997 175.386 176.600 -0.363 0.000 0.978 278 K CA -0.747 55.365 56.287 -0.291 0.000 0.947 278 K CB 1.347 33.705 32.500 -0.236 0.000 1.165 278 K HN 0.137 nan 8.250 nan 0.000 0.445 279 V N 5.203 124.797 119.914 -0.534 0.000 2.383 279 V HA 0.358 4.478 4.120 0.000 0.000 0.275 279 V C 0.008 175.883 176.094 -0.364 0.000 1.036 279 V CA -0.660 61.297 62.300 -0.570 0.000 0.889 279 V CB 0.689 31.838 31.823 -1.123 0.000 0.985 279 V HN 0.619 nan 8.190 nan 0.000 0.459 280 I N 6.104 126.553 120.570 -0.201 0.000 2.339 280 I HA 0.449 4.619 4.170 0.000 0.000 0.290 280 I C -0.573 175.566 176.117 0.036 0.000 0.994 280 I CA -0.322 60.947 61.300 -0.052 0.000 1.191 280 I CB 1.484 39.433 38.000 -0.085 0.000 1.343 280 I HN 0.344 nan 8.210 nan 0.000 0.458 281 I N 7.611 128.242 120.570 0.102 0.000 2.378 281 I HA 0.460 4.630 4.170 0.000 0.000 0.291 281 I C -0.289 175.928 176.117 0.167 0.000 0.992 281 I CA -0.511 60.854 61.300 0.109 0.000 1.154 281 I CB 1.561 39.616 38.000 0.093 0.000 1.315 281 I HN 0.433 nan 8.210 nan 0.000 0.448 282 I N 5.376 126.023 120.570 0.127 0.000 2.439 282 I HA 0.217 4.387 4.170 0.000 0.000 0.285 282 I C -0.205 175.959 176.117 0.078 0.000 1.021 282 I CA -0.682 60.697 61.300 0.131 0.000 1.091 282 I CB 1.865 39.914 38.000 0.081 0.000 1.242 282 I HN 0.460 nan 8.210 nan 0.000 0.439 283 Q N 6.366 126.212 119.800 0.076 0.000 2.398 283 Q HA 0.830 5.170 4.340 0.000 0.000 0.251 283 Q C -1.194 174.829 176.000 0.037 0.000 0.999 283 Q CA -0.306 55.523 55.803 0.043 0.000 0.874 283 Q CB 1.385 30.140 28.738 0.029 0.000 1.215 283 Q HN 0.775 nan 8.270 nan 0.000 0.470 284 A N 2.604 125.438 122.820 0.024 0.000 2.590 284 A HA 0.474 4.794 4.320 0.000 0.000 0.294 284 A C -0.882 176.709 177.584 0.012 0.000 1.046 284 A CA -0.791 51.256 52.037 0.017 0.000 0.684 284 A CB 0.413 19.426 19.000 0.022 0.000 1.279 284 A HN 0.719 nan 8.150 nan 0.000 0.415 285 C N 0.458 119.768 119.300 0.017 0.000 2.689 285 C HA 0.401 4.861 4.460 0.000 0.000 0.409 285 C C 1.649 176.639 174.990 -0.001 0.000 1.293 285 C CA 0.150 59.175 59.018 0.012 0.000 2.136 285 C CB -0.121 27.633 27.740 0.024 0.000 2.719 285 C HN 0.832 nan 8.230 nan 0.000 0.644 286 R N 0.862 121.359 120.500 -0.006 0.000 2.596 286 R HA 0.407 4.747 4.340 0.000 0.000 0.369 286 R C 0.474 176.766 176.300 -0.014 0.000 1.042 286 R CA 0.276 56.368 56.100 -0.014 0.000 1.120 286 R CB 0.563 30.854 30.300 -0.015 0.000 1.353 286 R HN 1.006 nan 8.270 nan 0.000 0.564 287 G N -0.300 108.494 108.800 -0.010 0.000 2.343 287 G HA2 -0.078 3.882 3.960 0.000 0.000 0.289 287 G HA3 -0.078 3.882 3.960 0.000 0.000 0.289 287 G C -1.084 173.812 174.900 -0.005 0.000 1.295 287 G CA -0.616 44.479 45.100 -0.009 0.000 0.869 287 G HN -0.005 nan 8.290 nan 0.000 0.522 288 D N -0.035 120.362 120.400 -0.005 0.000 2.389 288 D HA 0.183 4.823 4.640 0.000 0.000 0.206 288 D C 1.141 177.439 176.300 -0.003 0.000 1.055 288 D CA 0.526 54.524 54.000 -0.003 0.000 0.856 288 D CB 0.542 41.340 40.800 -0.004 0.000 0.957 288 D HN 0.255 nan 8.370 nan 0.000 0.509 289 S N 1.891 117.588 115.700 -0.005 0.000 2.576 289 S HA 0.147 4.617 4.470 0.000 0.000 0.276 289 S C -1.279 173.313 174.600 -0.013 0.000 1.339 289 S CA -0.836 57.360 58.200 -0.007 0.000 1.039 289 S CB 1.412 64.606 63.200 -0.009 0.000 0.902 289 S HN 0.061 nan 8.310 nan 0.000 0.516 290 P HA 0.159 nan 4.420 nan 0.000 0.229 290 P C 0.845 178.117 177.300 -0.046 0.000 1.160 290 P CA 0.696 63.778 63.100 -0.031 0.000 0.777 290 P CB -0.135 31.542 31.700 -0.039 0.000 0.814 291 G N -0.451 108.321 108.800 -0.046 0.000 2.147 291 G HA2 -0.109 3.851 3.960 0.000 0.000 0.244 291 G HA3 -0.109 3.851 3.960 0.000 0.000 0.244 291 G C 0.063 174.918 174.900 -0.074 0.000 1.005 291 G CA 0.074 45.144 45.100 -0.049 0.000 0.713 291 G HN 0.559 nan 8.290 nan 0.000 0.515 292 V N -3.463 116.387 119.914 -0.107 0.000 2.962 292 V HA 0.943 5.064 4.120 0.000 0.000 0.313 292 V C -0.033 175.947 176.094 -0.189 0.000 1.099 292 V CA -0.967 61.230 62.300 -0.170 0.000 0.971 292 V CB 2.139 33.797 31.823 -0.274 0.000 1.028 292 V HN 0.973 nan 8.190 nan 0.000 0.430 293 V N 1.958 121.761 119.914 -0.185 0.000 2.962 293 V HA 0.687 4.807 4.120 0.000 0.000 0.313 293 V C -1.485 174.540 176.094 -0.115 0.000 1.099 293 V CA -0.718 61.515 62.300 -0.112 0.000 0.971 293 V CB 2.434 34.262 31.823 0.010 0.000 1.028 293 V HN 1.001 nan 8.190 nan 0.000 0.430 294 W N 5.052 126.417 121.300 0.108 0.000 2.381 294 W HA 0.669 5.329 4.660 -0.000 0.000 0.329 294 W C -0.456 176.184 176.519 0.202 0.000 1.157 294 W CA -0.348 57.060 57.345 0.104 0.000 1.240 294 W CB 1.402 30.878 29.460 0.027 0.000 1.199 294 W HN 0.565 nan 8.180 nan 0.000 0.579 295 F N 0.534 120.655 119.950 0.285 0.000 2.619 295 F HA 0.624 5.151 4.527 0.000 0.000 0.308 295 F C -1.089 174.800 175.800 0.148 0.000 1.097 295 F CA -2.210 55.888 58.000 0.163 0.000 0.953 295 F CB 1.024 40.080 39.000 0.094 0.000 1.287 295 F HN 0.342 nan 8.300 nan 0.000 0.446 296 K N 1.097 121.543 120.400 0.076 0.000 2.172 296 K HA 0.530 4.850 4.320 0.000 0.000 0.276 296 K C -1.047 175.576 176.600 0.040 0.000 1.013 296 K CA -0.534 55.727 56.287 -0.043 0.000 0.913 296 K CB 1.283 33.788 32.500 0.008 0.000 1.055 296 K HN 0.744 nan 8.250 nan 0.000 0.461 297 D N 0.000 120.366 120.400 -0.057 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.037 54.000 0.061 0.000 0.868 297 D CB 0.000 40.806 40.800 0.010 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683