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 3a8r_1_B DATA FIRST_RESID 138 DATA SEQUENCE TKSSAAVALK GLQFVTAKVG NDGWAAVEKR FNQLQVDGVL LRSRFGKCIG DATA SEQUENCE MDGSDEFAVQ MFDSLARKRG IVKQVLTKDE LKDFYEQLTD QGFDNRLRTF DATA SEQUENCE FDMVDKNADG RLTAEEVKEI IALSASANKL SKIKERADEY TALIMEELDP DATA SEQUENCE TNLGYIEMED LEALLLQ 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 138 T HA 0.000 nan 4.350 nan 0.000 0.228 138 T C 0.000 174.712 174.700 0.020 0.000 1.109 138 T CA 0.000 62.112 62.100 0.021 0.000 1.349 138 T CB 0.000 68.877 68.868 0.015 0.000 0.612 139 K N 1.834 122.243 120.400 0.016 0.000 2.015 139 K HA -0.035 4.284 4.320 -0.002 0.000 0.216 139 K C 2.193 178.803 176.600 0.017 0.000 1.052 139 K CA 2.631 58.926 56.287 0.014 0.000 0.937 139 K CB -0.668 31.838 32.500 0.011 0.000 0.719 139 K HN 0.209 nan 8.250 nan 0.000 0.446 140 S N -0.436 115.275 115.700 0.017 0.000 2.414 140 S HA -0.041 4.428 4.470 -0.002 0.000 0.227 140 S C 1.970 176.585 174.600 0.024 0.000 1.022 140 S CA 0.885 59.096 58.200 0.018 0.000 0.958 140 S CB -0.278 62.931 63.200 0.016 0.000 0.797 140 S HN 0.568 nan 8.310 nan 0.000 0.493 141 S N 1.509 117.226 115.700 0.028 0.000 2.362 141 S HA 0.053 4.522 4.470 -0.002 0.000 0.221 141 S C 2.113 176.739 174.600 0.043 0.000 1.032 141 S CA 1.136 59.358 58.200 0.037 0.000 0.973 141 S CB -0.503 62.720 63.200 0.038 0.000 0.849 141 S HN 0.491 nan 8.310 nan 0.000 0.465 142 A N 1.689 124.532 122.820 0.040 0.000 1.883 142 A HA 0.111 4.431 4.320 -0.002 0.000 0.217 142 A C 2.479 180.086 177.584 0.040 0.000 1.186 142 A CA 2.064 54.127 52.037 0.044 0.000 0.624 142 A CB -1.501 17.520 19.000 0.036 0.000 0.822 142 A HN 0.877 nan 8.150 nan 0.000 0.444 143 A N -0.974 121.864 122.820 0.030 0.000 2.067 143 A HA 0.105 4.425 4.320 -0.002 0.000 0.219 143 A C 2.096 179.695 177.584 0.025 0.000 1.158 143 A CA 1.642 53.694 52.037 0.025 0.000 0.661 143 A CB -0.539 18.473 19.000 0.020 0.000 0.801 143 A HN 0.390 nan 8.150 nan 0.000 0.452 144 V N -0.743 119.189 119.914 0.030 0.000 2.649 144 V HA -0.074 4.045 4.120 -0.002 0.000 0.248 144 V C 2.929 179.049 176.094 0.042 0.000 1.054 144 V CA 1.308 63.628 62.300 0.033 0.000 1.073 144 V CB -0.807 31.037 31.823 0.036 0.000 0.699 144 V HN 0.578 nan 8.190 nan 0.000 0.463 145 A N 0.131 122.980 122.820 0.048 0.000 1.865 145 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 145 A C 2.246 179.787 177.584 -0.073 0.000 1.191 145 A CA 1.710 53.770 52.037 0.039 0.000 0.623 145 A CB -0.636 18.406 19.000 0.070 0.000 0.826 145 A HN 0.375 nan 8.150 nan 0.000 0.444 146 L N -0.473 120.731 121.223 -0.032 0.000 1.971 146 L HA -0.243 4.096 4.340 -0.002 0.000 0.215 146 L C 2.564 179.406 176.870 -0.047 0.000 1.072 146 L CA 2.218 57.034 54.840 -0.040 0.000 0.758 146 L CB -0.768 41.304 42.059 0.021 0.000 0.889 146 L HN 0.407 nan 8.230 nan 0.000 0.433 147 K N -0.427 119.971 120.400 -0.003 0.000 2.107 147 K HA -0.217 4.102 4.320 -0.002 0.000 0.211 147 K C 1.900 178.532 176.600 0.053 0.000 1.049 147 K CA 1.660 57.964 56.287 0.027 0.000 0.927 147 K CB -0.802 31.714 32.500 0.026 0.000 0.714 147 K HN 0.503 nan 8.250 nan 0.000 0.452 148 G N 1.197 110.010 108.800 0.022 0.000 2.394 148 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 148 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 148 G C 1.644 176.524 174.900 -0.034 0.000 1.165 148 G CA 0.173 45.342 45.100 0.116 0.000 0.784 148 G HN 0.164 nan 8.290 nan 0.000 0.535 149 L N -0.202 120.714 121.223 -0.513 0.000 1.994 149 L HA -0.149 4.191 4.340 -0.002 0.000 0.208 149 L C 3.132 179.921 176.870 -0.135 0.000 1.071 149 L CA 1.739 56.216 54.840 -0.606 0.000 0.745 149 L CB -0.350 41.371 42.059 -0.563 0.000 0.892 149 L HN 0.276 nan 8.230 nan 0.000 0.431 150 Q N -1.131 118.638 119.800 -0.051 0.000 2.112 150 Q HA -0.294 4.045 4.340 -0.002 0.000 0.206 150 Q C 1.960 178.007 176.000 0.077 0.000 0.987 150 Q CA 2.356 58.172 55.803 0.022 0.000 0.858 150 Q CB -0.277 28.486 28.738 0.042 0.000 0.905 150 Q HN 0.492 nan 8.270 nan 0.000 0.420 151 F N -0.133 119.821 119.950 0.006 0.000 2.134 151 F HA -0.206 4.322 4.527 0.003 0.000 0.299 151 F C 1.821 177.667 175.800 0.076 0.000 1.097 151 F CA 1.108 59.130 58.000 0.036 0.000 1.264 151 F CB -0.186 38.849 39.000 0.059 0.000 1.001 151 F HN -0.162 nan 8.300 nan 0.000 0.479 152 V N -0.240 119.749 119.914 0.125 0.000 2.323 152 V HA -0.263 3.857 4.120 -0.002 0.000 0.244 152 V C 2.340 178.471 176.094 0.061 0.000 1.041 152 V CA 2.275 64.675 62.300 0.168 0.000 1.025 152 V CB -1.055 31.046 31.823 0.463 0.000 0.656 152 V HN 0.405 nan 8.190 nan 0.000 0.451 153 T N 0.704 115.283 114.554 0.042 0.000 2.653 153 T HA -0.278 4.071 4.350 -0.002 0.000 0.268 153 T C 1.990 176.669 174.700 -0.036 0.000 1.035 153 T CA 2.009 64.115 62.100 0.010 0.000 1.154 153 T CB -0.445 68.420 68.868 -0.005 0.000 0.862 153 T HN 0.583 nan 8.240 nan 0.000 0.441 154 A N 0.982 123.745 122.820 -0.096 0.000 1.929 154 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 154 A C 2.256 179.716 177.584 -0.206 0.000 1.176 154 A CA 1.270 53.229 52.037 -0.129 0.000 0.628 154 A CB -0.283 18.642 19.000 -0.124 0.000 0.816 154 A HN 0.200 nan 8.150 nan 0.000 0.444 155 K N -0.173 120.006 120.400 -0.369 0.000 2.097 155 K HA -0.001 4.318 4.320 -0.002 0.000 0.205 155 K C 1.828 178.346 176.600 -0.137 0.000 1.050 155 K CA 1.156 57.182 56.287 -0.435 0.000 0.938 155 K CB -0.868 31.053 32.500 -0.964 0.000 0.718 155 K HN 0.290 nan 8.250 nan 0.000 0.442 156 V N -0.321 119.595 119.914 0.003 0.000 2.307 156 V HA -0.032 4.087 4.120 -0.002 0.000 0.245 156 V C 1.287 177.397 176.094 0.027 0.000 1.045 156 V CA 1.410 63.757 62.300 0.079 0.000 1.024 156 V CB -1.134 30.757 31.823 0.113 0.000 0.651 156 V HN 0.587 nan 8.190 nan 0.000 0.449 157 G N 0.162 108.961 108.800 -0.002 0.000 2.725 157 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.220 157 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.220 157 G C -0.190 174.726 174.900 0.027 0.000 1.357 157 G CA 0.178 45.280 45.100 0.003 0.000 0.866 157 G HN 0.438 nan 8.290 nan 0.000 0.548 158 N N 0.253 118.978 118.700 0.041 0.000 2.536 158 N HA 0.266 5.005 4.740 -0.002 0.000 0.286 158 N C -0.663 174.911 175.510 0.107 0.000 1.577 158 N CA -0.135 52.950 53.050 0.058 0.000 0.883 158 N CB 0.300 38.810 38.487 0.038 0.000 1.390 158 N HN 0.487 nan 8.380 nan 0.000 0.491 159 D N 0.049 120.532 120.400 0.139 0.000 2.455 159 D HA 0.196 4.835 4.640 -0.002 0.000 0.241 159 D C 1.049 177.516 176.300 0.278 0.000 1.138 159 D CA 0.399 54.493 54.000 0.157 0.000 0.877 159 D CB 0.813 41.686 40.800 0.122 0.000 1.187 159 D HN 0.297 nan 8.370 nan 0.000 0.451 160 G N 1.175 110.091 108.800 0.193 0.000 2.667 160 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.250 160 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.250 160 G C 0.847 175.822 174.900 0.124 0.000 1.212 160 G CA -0.735 44.503 45.100 0.229 0.000 0.874 160 G HN 0.715 nan 8.290 nan 0.000 0.561 161 W N 1.035 122.267 121.300 -0.114 0.000 2.402 161 W HA -0.105 4.554 4.660 -0.002 0.000 0.286 161 W C 2.054 178.426 176.519 -0.245 0.000 1.221 161 W CA 0.970 58.060 57.345 -0.426 0.000 1.257 161 W CB -0.033 29.238 29.460 -0.314 0.000 1.120 161 W HN 0.546 nan 8.180 nan 0.000 0.551 162 A N 0.941 123.550 122.820 -0.351 0.000 1.969 162 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 162 A C 2.096 179.448 177.584 -0.385 0.000 1.169 162 A CA 2.125 53.916 52.037 -0.411 0.000 0.635 162 A CB -1.110 17.789 19.000 -0.169 0.000 0.810 162 A HN 0.307 nan 8.150 nan 0.000 0.445 163 A N -0.674 121.987 122.820 -0.264 0.000 1.898 163 A HA 0.111 4.430 4.320 -0.002 0.000 0.214 163 A C 2.169 179.605 177.584 -0.246 0.000 1.183 163 A CA 1.469 53.390 52.037 -0.193 0.000 0.622 163 A CB -0.747 18.198 19.000 -0.090 0.000 0.824 163 A HN 0.331 nan 8.150 nan 0.000 0.444 164 V N 0.231 119.952 119.914 -0.321 0.000 2.358 164 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 164 V C 2.492 178.305 176.094 -0.468 0.000 1.047 164 V CA 2.248 64.369 62.300 -0.298 0.000 1.035 164 V CB -0.654 31.030 31.823 -0.230 0.000 0.658 164 V HN 0.778 nan 8.190 nan 0.000 0.452 165 E N 0.446 120.055 120.200 -0.984 0.000 2.150 165 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 165 E C 2.291 178.682 176.600 -0.348 0.000 0.985 165 E CA 1.344 57.185 56.400 -0.932 0.000 0.814 165 E CB -0.042 28.846 29.700 -1.353 0.000 0.752 165 E HN 0.626 nan 8.360 nan 0.000 0.466 166 K N 0.559 120.776 120.400 -0.305 0.000 2.062 166 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 166 K C 2.173 178.725 176.600 -0.081 0.000 1.051 166 K CA 0.760 56.955 56.287 -0.152 0.000 0.941 166 K CB 0.010 32.422 32.500 -0.147 0.000 0.719 166 K HN -0.001 nan 8.250 nan 0.000 0.440 167 R N -0.196 120.250 120.500 -0.090 0.000 2.091 167 R HA -0.158 4.182 4.340 -0.002 0.000 0.238 167 R C 2.299 178.592 176.300 -0.011 0.000 1.136 167 R CA 1.710 57.779 56.100 -0.051 0.000 0.959 167 R CB -0.534 29.734 30.300 -0.054 0.000 0.856 167 R HN 0.253 nan 8.270 nan 0.000 0.437 168 F N 2.755 122.632 119.950 -0.121 0.000 2.069 168 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 168 F C 1.835 177.603 175.800 -0.054 0.000 1.113 168 F CA 1.651 59.611 58.000 -0.066 0.000 1.214 168 F CB -0.413 38.555 39.000 -0.054 0.000 0.978 168 F HN -0.057 nan 8.300 nan 0.000 0.474 169 N N 0.371 119.226 118.700 0.259 0.000 2.132 169 N HA -0.225 4.514 4.740 -0.002 0.000 0.191 169 N C 1.853 177.348 175.510 -0.025 0.000 1.015 169 N CA 1.491 54.616 53.050 0.125 0.000 0.864 169 N CB -0.598 37.934 38.487 0.076 0.000 1.006 169 N HN 0.480 nan 8.380 nan 0.000 0.430 170 Q N 0.011 119.779 119.800 -0.053 0.000 2.137 170 Q HA 0.106 4.446 4.340 -0.002 0.000 0.198 170 Q C 2.140 178.073 176.000 -0.112 0.000 0.960 170 Q CA 0.619 56.379 55.803 -0.070 0.000 0.847 170 Q CB 0.094 28.797 28.738 -0.059 0.000 0.915 170 Q HN 0.426 nan 8.270 nan 0.000 0.448 171 L N 0.832 121.952 121.223 -0.173 0.000 2.298 171 L HA -0.043 4.296 4.340 -0.002 0.000 0.209 171 L C 0.883 177.587 176.870 -0.277 0.000 1.084 171 L CA -0.135 54.587 54.840 -0.197 0.000 0.816 171 L CB -0.164 41.785 42.059 -0.184 0.000 0.967 171 L HN 0.158 nan 8.230 nan 0.000 0.460 172 Q N 0.815 120.333 119.800 -0.471 0.000 2.428 172 Q HA 0.237 4.576 4.340 -0.002 0.000 0.276 172 Q C -0.677 175.187 176.000 -0.227 0.000 1.059 172 Q CA 0.314 55.820 55.803 -0.494 0.000 0.923 172 Q CB 0.528 28.813 28.738 -0.754 0.000 1.283 172 Q HN -0.045 nan 8.270 nan 0.000 0.447 173 V N 1.514 121.334 119.914 -0.157 0.000 2.709 173 V HA 0.214 4.334 4.120 -0.002 0.000 0.308 173 V C -0.737 175.333 176.094 -0.039 0.000 1.062 173 V CA -0.809 61.443 62.300 -0.079 0.000 0.901 173 V CB 1.788 33.572 31.823 -0.066 0.000 1.003 173 V HN 0.959 nan 8.190 nan 0.000 0.425 174 D N 3.566 123.957 120.400 -0.015 0.000 2.739 174 D HA -0.203 4.436 4.640 -0.002 0.000 0.230 174 D C 1.316 177.639 176.300 0.038 0.000 1.167 174 D CA 2.001 56.008 54.000 0.011 0.000 0.640 174 D CB -1.039 39.767 40.800 0.009 0.000 1.045 174 D HN 1.553 nan 8.370 nan 0.000 0.421 175 G N -2.660 106.174 108.800 0.056 0.000 2.157 175 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.239 175 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.239 175 G C 0.187 175.213 174.900 0.210 0.000 0.982 175 G CA 0.133 45.323 45.100 0.149 0.000 0.650 175 G HN 0.622 nan 8.290 nan 0.000 0.527 176 V N 1.388 121.342 119.914 0.068 0.000 2.656 176 V HA 0.667 4.786 4.120 -0.002 0.000 0.307 176 V C 0.010 176.040 176.094 -0.106 0.000 1.051 176 V CA -0.963 61.378 62.300 0.068 0.000 0.893 176 V CB 2.042 33.899 31.823 0.056 0.000 0.999 176 V HN 0.307 nan 8.190 nan 0.000 0.426 177 L N 6.093 127.281 121.223 -0.057 0.000 2.272 177 L HA 0.536 4.875 4.340 -0.002 0.000 0.289 177 L C -0.382 176.475 176.870 -0.022 0.000 1.032 177 L CA -0.316 54.444 54.840 -0.133 0.000 0.810 177 L CB 1.289 43.354 42.059 0.009 0.000 1.205 177 L HN 0.585 nan 8.230 nan 0.000 0.422 178 L N 4.513 125.692 121.223 -0.074 0.000 2.452 178 L HA 0.164 4.503 4.340 -0.002 0.000 0.267 178 L C 1.690 178.459 176.870 -0.168 0.000 1.188 178 L CA 0.077 54.858 54.840 -0.098 0.000 0.821 178 L CB 0.504 42.503 42.059 -0.100 0.000 1.102 178 L HN 0.689 nan 8.230 nan 0.000 0.470 179 R N 0.843 121.111 120.500 -0.385 0.000 2.103 179 R HA -0.190 4.149 4.340 -0.002 0.000 0.242 179 R C 2.138 178.209 176.300 -0.382 0.000 1.142 179 R CA 1.981 57.576 56.100 -0.842 0.000 0.960 179 R CB -0.145 29.594 30.300 -0.934 0.000 0.858 179 R HN 0.867 nan 8.270 nan 0.000 0.439 180 S N -0.347 115.230 115.700 -0.205 0.000 2.474 180 S HA -0.063 4.406 4.470 -0.002 0.000 0.235 180 S C 1.580 176.167 174.600 -0.020 0.000 0.997 180 S CA 0.730 58.877 58.200 -0.087 0.000 0.949 180 S CB -0.077 63.082 63.200 -0.070 0.000 0.766 180 S HN 0.432 nan 8.310 nan 0.000 0.517 181 R N -0.893 119.599 120.500 -0.013 0.000 2.362 181 R HA 0.345 4.684 4.340 -0.002 0.000 0.227 181 R C 1.325 177.677 176.300 0.088 0.000 0.905 181 R CA -0.059 56.048 56.100 0.013 0.000 1.067 181 R CB -0.272 30.005 30.300 -0.037 0.000 1.078 181 R HN 0.415 nan 8.270 nan 0.000 0.516 182 F N 1.364 121.310 119.950 -0.006 0.000 2.126 182 F HA -0.119 4.406 4.527 -0.002 0.000 0.299 182 F C 2.114 178.000 175.800 0.144 0.000 1.096 182 F CA 1.907 59.975 58.000 0.113 0.000 1.255 182 F CB -0.524 38.606 39.000 0.217 0.000 0.997 182 F HN 0.013 nan 8.300 nan 0.000 0.479 183 G N -0.240 108.613 108.800 0.088 0.000 2.421 183 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.216 183 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.216 183 G C 1.770 176.637 174.900 -0.054 0.000 1.171 183 G CA 0.902 46.007 45.100 0.008 0.000 0.775 183 G HN 0.380 nan 8.290 nan 0.000 0.543 184 K N -0.437 119.951 120.400 -0.020 0.000 2.057 184 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 184 K C 2.563 179.133 176.600 -0.051 0.000 1.049 184 K CA 1.279 57.549 56.287 -0.028 0.000 0.931 184 K CB -0.501 31.988 32.500 -0.018 0.000 0.714 184 K HN 0.332 nan 8.250 nan 0.000 0.440 185 C N 0.814 120.077 119.300 -0.062 0.000 2.432 185 C HA -0.086 4.373 4.460 -0.002 0.000 0.277 185 C C 2.384 177.338 174.990 -0.060 0.000 1.249 185 C CA 0.486 59.479 59.018 -0.041 0.000 1.725 185 C CB -0.833 26.923 27.740 0.026 0.000 2.028 185 C HN 0.476 nan 8.230 nan 0.000 0.477 186 I N 0.775 121.243 120.570 -0.171 0.000 2.676 186 I HA 0.107 4.276 4.170 -0.002 0.000 0.259 186 I C 2.075 178.186 176.117 -0.009 0.000 1.194 186 I CA 2.026 63.267 61.300 -0.098 0.000 1.473 186 I CB -1.757 36.070 38.000 -0.287 0.000 1.096 186 I HN 0.680 nan 8.210 nan 0.000 0.443 187 G N 1.056 109.835 108.800 -0.037 0.000 2.164 187 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.212 187 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.212 187 G C 0.309 175.203 174.900 -0.010 0.000 1.031 187 G CA -0.168 44.924 45.100 -0.012 0.000 0.730 187 G HN 0.236 nan 8.290 nan 0.000 0.501 188 M N -0.304 119.288 119.600 -0.013 0.000 2.232 188 M HA 0.303 4.782 4.480 -0.002 0.000 0.321 188 M C 1.053 177.336 176.300 -0.027 0.000 1.101 188 M CA 0.281 55.584 55.300 0.005 0.000 1.181 188 M CB 0.403 33.051 32.600 0.080 0.000 1.432 188 M HN 0.033 nan 8.290 nan 0.000 0.457 189 D N 0.536 120.883 120.400 -0.088 0.000 2.423 189 D HA 0.192 4.831 4.640 -0.002 0.000 0.208 189 D C 0.878 177.090 176.300 -0.147 0.000 1.068 189 D CA 0.265 54.196 54.000 -0.117 0.000 0.860 189 D CB 0.413 41.117 40.800 -0.161 0.000 0.992 189 D HN 0.715 nan 8.370 nan 0.000 0.504 190 G N 0.007 108.672 108.800 -0.224 0.000 2.531 190 G HA2 0.353 4.312 3.960 -0.002 0.000 0.253 190 G HA3 0.353 4.312 3.960 -0.002 0.000 0.253 190 G C 0.161 175.032 174.900 -0.049 0.000 1.439 190 G CA -0.018 44.916 45.100 -0.276 0.000 1.056 190 G HN 0.204 nan 8.290 nan 0.000 0.555 191 S N -0.865 114.855 115.700 0.034 0.000 2.614 191 S HA 0.178 4.647 4.470 -0.002 0.000 0.265 191 S C 0.683 175.381 174.600 0.163 0.000 1.303 191 S CA -0.010 58.255 58.200 0.108 0.000 1.000 191 S CB 1.284 64.567 63.200 0.139 0.000 0.935 191 S HN 0.420 nan 8.310 nan 0.000 0.551 192 D N 1.309 121.782 120.400 0.122 0.000 2.133 192 D HA -0.113 4.526 4.640 -0.002 0.000 0.195 192 D C 1.802 178.193 176.300 0.152 0.000 0.997 192 D CA 1.875 55.947 54.000 0.121 0.000 0.840 192 D CB -0.407 40.438 40.800 0.075 0.000 0.947 192 D HN 0.767 nan 8.370 nan 0.000 0.452 193 E N -0.039 120.251 120.200 0.151 0.000 2.072 193 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 193 E C 1.878 178.589 176.600 0.184 0.000 0.985 193 E CA 0.291 56.772 56.400 0.136 0.000 0.801 193 E CB -0.526 29.241 29.700 0.112 0.000 0.750 193 E HN 0.335 nan 8.360 nan 0.000 0.452 194 F N 1.449 121.455 119.950 0.094 0.000 2.126 194 F HA -0.240 4.284 4.527 -0.004 0.000 0.299 194 F C 2.173 178.059 175.800 0.142 0.000 1.096 194 F CA 1.555 59.623 58.000 0.114 0.000 1.255 194 F CB -0.253 38.819 39.000 0.120 0.000 0.997 194 F HN 0.044 nan 8.300 nan 0.000 0.479 195 A N -0.105 122.969 122.820 0.422 0.000 1.877 195 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 195 A C 2.271 180.044 177.584 0.316 0.000 1.186 195 A CA 2.065 54.331 52.037 0.382 0.000 0.620 195 A CB -1.402 17.798 19.000 0.333 0.000 0.822 195 A HN 0.289 nan 8.150 nan 0.000 0.443 196 V N 0.249 120.284 119.914 0.201 0.000 2.427 196 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 196 V C 2.752 178.919 176.094 0.120 0.000 1.051 196 V CA 2.298 64.679 62.300 0.134 0.000 1.048 196 V CB -0.778 31.078 31.823 0.055 0.000 0.666 196 V HN 0.837 nan 8.190 nan 0.000 0.456 197 Q N -0.539 119.287 119.800 0.043 0.000 2.124 197 Q HA -0.286 4.053 4.340 -0.002 0.000 0.202 197 Q C 2.188 178.148 176.000 -0.067 0.000 0.977 197 Q CA 2.234 58.020 55.803 -0.028 0.000 0.850 197 Q CB -0.232 28.452 28.738 -0.091 0.000 0.901 197 Q HN 0.547 nan 8.270 nan 0.000 0.429 198 M N 0.155 119.694 119.600 -0.101 0.000 2.086 198 M HA -0.113 4.366 4.480 -0.002 0.000 0.261 198 M C 1.701 178.013 176.300 0.020 0.000 1.067 198 M CA 1.573 56.845 55.300 -0.047 0.000 1.116 198 M CB -0.667 31.953 32.600 0.034 0.000 1.348 198 M HN 0.419 nan 8.290 nan 0.000 0.407 199 F N 0.898 120.772 119.950 -0.126 0.000 2.065 199 F HA -0.298 4.227 4.527 -0.003 0.000 0.298 199 F C 1.760 177.468 175.800 -0.155 0.000 1.112 199 F CA 2.391 60.162 58.000 -0.381 0.000 1.212 199 F CB -0.585 38.151 39.000 -0.440 0.000 0.975 199 F HN 0.221 nan 8.300 nan 0.000 0.476 200 D N -0.001 120.492 120.400 0.154 0.000 2.144 200 D HA -0.174 4.465 4.640 -0.002 0.000 0.199 200 D C 2.545 178.786 176.300 -0.098 0.000 0.984 200 D CA 1.714 55.749 54.000 0.058 0.000 0.834 200 D CB -0.662 40.192 40.800 0.090 0.000 0.955 200 D HN 0.463 nan 8.370 nan 0.000 0.465 201 S N 0.334 115.964 115.700 -0.117 0.000 2.383 201 S HA -0.085 4.384 4.470 -0.002 0.000 0.227 201 S C 2.263 176.727 174.600 -0.227 0.000 1.026 201 S CA 0.537 58.650 58.200 -0.144 0.000 0.981 201 S CB -0.654 62.469 63.200 -0.129 0.000 0.818 201 S HN 0.227 nan 8.310 nan 0.000 0.472 202 L N 1.378 122.397 121.223 -0.340 0.000 2.072 202 L HA 0.043 4.382 4.340 -0.002 0.000 0.205 202 L C 3.236 179.677 176.870 -0.715 0.000 1.079 202 L CA 1.060 55.534 54.840 -0.610 0.000 0.752 202 L CB -0.935 40.602 42.059 -0.871 0.000 0.906 202 L HN 0.445 nan 8.230 nan 0.000 0.436 203 A N 0.224 122.704 122.820 -0.567 0.000 1.865 203 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 203 A C 2.434 179.896 177.584 -0.205 0.000 1.191 203 A CA 1.974 53.819 52.037 -0.319 0.000 0.623 203 A CB -0.669 18.153 19.000 -0.298 0.000 0.826 203 A HN 0.314 nan 8.150 nan 0.000 0.444 204 R N -0.198 120.201 120.500 -0.170 0.000 2.096 204 R HA -0.225 4.115 4.340 -0.002 0.000 0.240 204 R C 2.287 178.520 176.300 -0.113 0.000 1.139 204 R CA 2.143 58.181 56.100 -0.104 0.000 0.952 204 R CB -0.293 29.957 30.300 -0.083 0.000 0.854 204 R HN 0.532 nan 8.270 nan 0.000 0.436 205 K N 0.064 120.371 120.400 -0.154 0.000 2.218 205 K HA -0.171 4.148 4.320 -0.002 0.000 0.205 205 K C 1.683 178.202 176.600 -0.136 0.000 1.046 205 K CA 1.635 57.836 56.287 -0.144 0.000 0.933 205 K CB 0.052 32.443 32.500 -0.181 0.000 0.728 205 K HN 0.108 nan 8.250 nan 0.000 0.454 206 R N -1.660 118.747 120.500 -0.156 0.000 2.397 206 R HA 0.134 4.473 4.340 -0.002 0.000 0.241 206 R C 0.469 176.734 176.300 -0.058 0.000 0.914 206 R CA 0.565 56.597 56.100 -0.113 0.000 1.071 206 R CB 0.884 31.102 30.300 -0.137 0.000 1.116 206 R HN 0.414 nan 8.270 nan 0.000 0.524 207 G N 1.321 110.088 108.800 -0.055 0.000 2.160 207 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.251 207 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.251 207 G C 0.066 174.962 174.900 -0.007 0.000 1.008 207 G CA -0.128 44.956 45.100 -0.026 0.000 0.724 207 G HN 0.136 nan 8.290 nan 0.000 0.514 208 I N 0.272 120.839 120.570 -0.005 0.000 2.371 208 I HA 0.329 4.499 4.170 -0.002 0.000 0.290 208 I C 1.243 177.384 176.117 0.040 0.000 1.028 208 I CA -0.055 61.264 61.300 0.032 0.000 1.345 208 I CB 1.282 39.322 38.000 0.067 0.000 1.407 208 I HN -0.050 nan 8.210 nan 0.000 0.501 209 V N 6.286 126.233 119.914 0.055 0.000 3.562 209 V HA 0.010 4.129 4.120 -0.002 0.000 0.270 209 V C 0.786 176.927 176.094 0.079 0.000 1.418 209 V CA 0.232 62.567 62.300 0.059 0.000 1.033 209 V CB 0.287 32.131 31.823 0.035 0.000 0.820 209 V HN 0.777 nan 8.190 nan 0.000 0.441 210 K N 0.448 120.898 120.400 0.084 0.000 2.180 210 K HA 0.287 4.606 4.320 -0.002 0.000 0.251 210 K C 0.056 176.743 176.600 0.145 0.000 1.014 210 K CA 0.072 56.412 56.287 0.089 0.000 0.913 210 K CB 0.218 32.760 32.500 0.071 0.000 1.008 210 K HN 0.094 nan 8.250 nan 0.000 0.490 211 Q N 0.146 120.011 119.800 0.109 0.000 2.268 211 Q HA 0.269 4.608 4.340 -0.002 0.000 0.289 211 Q C -1.142 174.897 176.000 0.064 0.000 0.893 211 Q CA -0.344 55.526 55.803 0.111 0.000 1.057 211 Q CB 0.838 29.570 28.738 -0.009 0.000 1.173 211 Q HN 0.295 nan 8.270 nan 0.000 0.449 212 V N 1.150 121.144 119.914 0.133 0.000 2.686 212 V HA 0.451 4.570 4.120 -0.002 0.000 0.306 212 V C -1.123 175.047 176.094 0.128 0.000 1.065 212 V CA -0.646 61.708 62.300 0.091 0.000 0.894 212 V CB 2.216 34.069 31.823 0.051 0.000 1.004 212 V HN 0.262 nan 8.190 nan 0.000 0.424 213 L N 4.623 125.926 121.223 0.133 0.000 2.341 213 L HA 0.598 4.937 4.340 -0.002 0.000 0.278 213 L C 0.677 177.673 176.870 0.210 0.000 1.005 213 L CA -0.564 54.342 54.840 0.110 0.000 0.818 213 L CB 2.370 44.434 42.059 0.009 0.000 1.259 213 L HN 0.780 nan 8.230 nan 0.000 0.418 214 T N -1.792 112.858 114.554 0.159 0.000 2.726 214 T HA 0.067 4.416 4.350 -0.002 0.000 0.294 214 T C 1.021 175.786 174.700 0.108 0.000 1.013 214 T CA -0.407 61.807 62.100 0.190 0.000 0.996 214 T CB 1.266 70.190 68.868 0.093 0.000 1.016 214 T HN 0.710 nan 8.240 nan 0.000 0.529 215 K N 0.137 120.463 120.400 -0.123 0.000 2.057 215 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 215 K C 1.571 178.041 176.600 -0.217 0.000 1.049 215 K CA 1.860 57.794 56.287 -0.588 0.000 0.931 215 K CB -0.341 31.787 32.500 -0.620 0.000 0.714 215 K HN 0.597 nan 8.250 nan 0.000 0.440 216 D N 0.673 121.011 120.400 -0.103 0.000 2.117 216 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 216 D C 1.747 178.035 176.300 -0.020 0.000 0.987 216 D CA 1.239 55.201 54.000 -0.064 0.000 0.829 216 D CB -0.061 40.721 40.800 -0.031 0.000 0.961 216 D HN 0.370 nan 8.370 nan 0.000 0.460 217 E N 0.408 120.615 120.200 0.012 0.000 2.031 217 E HA -0.116 4.234 4.350 -0.002 0.000 0.193 217 E C 2.111 178.735 176.600 0.040 0.000 0.994 217 E CA 0.211 56.644 56.400 0.054 0.000 0.800 217 E CB -0.116 29.600 29.700 0.026 0.000 0.752 217 E HN 0.117 nan 8.360 nan 0.000 0.447 218 L N 1.734 122.951 121.223 -0.011 0.000 2.043 218 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 218 L C 2.274 179.266 176.870 0.204 0.000 1.075 218 L CA 1.924 56.817 54.840 0.088 0.000 0.752 218 L CB -0.460 41.748 42.059 0.249 0.000 0.891 218 L HN 0.087 nan 8.230 nan 0.000 0.432 219 K N -0.169 120.252 120.400 0.035 0.000 2.097 219 K HA -0.270 4.049 4.320 -0.002 0.000 0.206 219 K C 1.763 178.365 176.600 0.003 0.000 1.049 219 K CA 2.079 58.243 56.287 -0.205 0.000 0.933 219 K CB -0.115 32.056 32.500 -0.548 0.000 0.717 219 K HN 0.394 nan 8.250 nan 0.000 0.442 220 D N -0.846 119.609 120.400 0.091 0.000 2.144 220 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 220 D C 1.513 177.965 176.300 0.255 0.000 0.978 220 D CA 0.992 55.074 54.000 0.136 0.000 0.833 220 D CB 0.041 40.918 40.800 0.128 0.000 0.961 220 D HN 0.146 nan 8.370 nan 0.000 0.470 221 F N -0.154 119.846 119.950 0.084 0.000 2.095 221 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 221 F C 2.103 178.014 175.800 0.184 0.000 1.104 221 F CA 0.964 59.046 58.000 0.136 0.000 1.232 221 F CB -1.298 37.853 39.000 0.252 0.000 0.987 221 F HN 0.099 nan 8.300 nan 0.000 0.475 222 Y N 1.069 121.569 120.300 0.333 0.000 2.128 222 Y HA -0.270 4.280 4.550 -0.001 0.000 0.284 222 Y C 2.290 178.251 175.900 0.101 0.000 1.154 222 Y CA 2.098 60.325 58.100 0.211 0.000 1.149 222 Y CB -0.647 37.940 38.460 0.211 0.000 0.976 222 Y HN 0.169 nan 8.280 nan 0.000 0.505 223 E N -0.133 120.071 120.200 0.007 0.000 2.070 223 E HA -0.340 4.009 4.350 -0.002 0.000 0.197 223 E C 2.290 178.802 176.600 -0.146 0.000 1.004 223 E CA 1.637 57.971 56.400 -0.109 0.000 0.805 223 E CB -0.259 29.423 29.700 -0.031 0.000 0.744 223 E HN 0.644 nan 8.360 nan 0.000 0.451 224 Q N 0.504 120.255 119.800 -0.081 0.000 2.050 224 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 224 Q C 2.173 178.117 176.000 -0.093 0.000 0.980 224 Q CA 1.122 56.875 55.803 -0.082 0.000 0.840 224 Q CB 0.002 28.691 28.738 -0.081 0.000 0.898 224 Q HN 0.299 nan 8.270 nan 0.000 0.424 225 L N 0.162 121.332 121.223 -0.089 0.000 2.291 225 L HA -0.089 4.250 4.340 -0.002 0.000 0.214 225 L C 2.243 179.025 176.870 -0.148 0.000 1.120 225 L CA 1.461 56.262 54.840 -0.065 0.000 0.799 225 L CB -0.266 41.812 42.059 0.032 0.000 0.925 225 L HN 0.426 nan 8.230 nan 0.000 0.446 226 T N -5.304 109.061 114.554 -0.315 0.000 3.086 226 T HA -0.005 4.344 4.350 -0.002 0.000 0.250 226 T C 0.655 175.262 174.700 -0.154 0.000 1.074 226 T CA -0.395 61.539 62.100 -0.276 0.000 0.988 226 T CB -0.180 68.424 68.868 -0.440 0.000 0.988 226 T HN 0.005 nan 8.240 nan 0.000 0.530 227 D N 1.891 122.213 120.400 -0.131 0.000 2.349 227 D HA 0.098 4.737 4.640 -0.002 0.000 0.266 227 D C 0.714 176.988 176.300 -0.043 0.000 1.293 227 D CA 0.063 54.022 54.000 -0.070 0.000 0.926 227 D CB 1.172 41.935 40.800 -0.060 0.000 1.090 227 D HN 0.082 nan 8.370 nan 0.000 0.502 228 Q N 2.286 122.074 119.800 -0.020 0.000 2.360 228 Q HA 0.270 4.609 4.340 -0.002 0.000 0.202 228 Q C 0.810 176.827 176.000 0.027 0.000 0.915 228 Q CA -0.181 55.621 55.803 -0.000 0.000 0.943 228 Q CB 0.385 29.128 28.738 0.008 0.000 1.064 228 Q HN 0.614 nan 8.270 nan 0.000 0.511 229 G N -0.665 108.152 108.800 0.027 0.000 2.670 229 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.233 229 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.233 229 G C 0.132 175.083 174.900 0.085 0.000 1.251 229 G CA -0.350 44.787 45.100 0.062 0.000 0.849 229 G HN 0.391 nan 8.290 nan 0.000 0.588 230 F N -0.179 119.767 119.950 -0.006 0.000 2.179 230 F HA 0.022 4.548 4.527 -0.001 0.000 0.292 230 F C 2.337 178.139 175.800 0.003 0.000 1.089 230 F CA 1.650 59.648 58.000 -0.004 0.000 1.295 230 F CB 0.068 39.063 39.000 -0.007 0.000 1.041 230 F HN 0.523 nan 8.300 nan 0.000 0.487 231 D N 0.218 120.705 120.400 0.145 0.000 2.126 231 D HA -0.290 4.349 4.640 -0.002 0.000 0.190 231 D C 1.778 178.046 176.300 -0.053 0.000 1.001 231 D CA 1.943 55.966 54.000 0.038 0.000 0.841 231 D CB -0.499 40.339 40.800 0.064 0.000 0.949 231 D HN 0.324 nan 8.370 nan 0.000 0.446 232 N N 0.841 119.520 118.700 -0.035 0.000 2.084 232 N HA -0.142 4.597 4.740 -0.002 0.000 0.190 232 N C 1.845 177.317 175.510 -0.063 0.000 1.030 232 N CA 1.047 54.071 53.050 -0.044 0.000 0.849 232 N CB 0.070 38.538 38.487 -0.032 0.000 1.012 232 N HN 0.033 nan 8.380 nan 0.000 0.423 233 R N -0.136 120.301 120.500 -0.104 0.000 2.096 233 R HA -0.041 4.298 4.340 -0.002 0.000 0.235 233 R C 2.224 178.458 176.300 -0.110 0.000 1.127 233 R CA 0.960 56.993 56.100 -0.111 0.000 0.968 233 R CB -0.454 29.752 30.300 -0.157 0.000 0.861 233 R HN 0.339 nan 8.270 nan 0.000 0.440 234 L N 0.682 121.759 121.223 -0.242 0.000 2.141 234 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 234 L C 2.369 179.287 176.870 0.079 0.000 1.094 234 L CA 1.250 55.999 54.840 -0.153 0.000 0.763 234 L CB -0.062 41.802 42.059 -0.324 0.000 0.908 234 L HN 0.154 nan 8.230 nan 0.000 0.437 235 R N -1.081 119.427 120.500 0.014 0.000 2.062 235 R HA -0.118 4.221 4.340 -0.002 0.000 0.231 235 R C 2.085 178.444 176.300 0.100 0.000 1.136 235 R CA 1.927 58.052 56.100 0.042 0.000 0.948 235 R CB -0.863 29.425 30.300 -0.019 0.000 0.845 235 R HN 0.324 nan 8.270 nan 0.000 0.430 236 T N 1.421 116.012 114.554 0.063 0.000 2.759 236 T HA -0.176 4.173 4.350 -0.002 0.000 0.269 236 T C 1.419 176.187 174.700 0.114 0.000 1.042 236 T CA 1.409 63.544 62.100 0.057 0.000 1.140 236 T CB -0.315 68.574 68.868 0.035 0.000 0.864 236 T HN 0.245 nan 8.240 nan 0.000 0.455 237 F N 0.869 120.832 119.950 0.021 0.000 2.084 237 F HA -0.044 4.482 4.527 -0.002 0.000 0.296 237 F C 1.954 177.785 175.800 0.053 0.000 1.111 237 F CA 1.029 59.051 58.000 0.037 0.000 1.224 237 F CB -0.408 38.611 39.000 0.030 0.000 0.991 237 F HN 0.114 nan 8.300 nan 0.000 0.471 238 F N 1.776 121.682 119.950 -0.074 0.000 2.065 238 F HA -0.290 4.238 4.527 0.002 0.000 0.298 238 F C 2.161 177.835 175.800 -0.211 0.000 1.112 238 F CA 2.370 60.258 58.000 -0.188 0.000 1.212 238 F CB -0.724 38.255 39.000 -0.035 0.000 0.975 238 F HN -0.003 nan 8.300 nan 0.000 0.476 239 D N -0.118 120.322 120.400 0.066 0.000 2.117 239 D HA -0.229 4.410 4.640 -0.002 0.000 0.197 239 D C 2.137 178.333 176.300 -0.173 0.000 0.987 239 D CA 1.601 55.581 54.000 -0.033 0.000 0.829 239 D CB -0.543 40.256 40.800 -0.001 0.000 0.961 239 D HN 0.299 nan 8.370 nan 0.000 0.460 240 M N 0.381 119.870 119.600 -0.185 0.000 2.080 240 M HA -0.137 4.342 4.480 -0.002 0.000 0.260 240 M C 1.739 177.861 176.300 -0.297 0.000 1.068 240 M CA 1.368 56.533 55.300 -0.224 0.000 1.109 240 M CB -0.282 32.210 32.600 -0.179 0.000 1.342 240 M HN -0.101 nan 8.290 nan 0.000 0.405 241 V N -0.197 119.438 119.914 -0.464 0.000 2.871 241 V HA -0.097 4.022 4.120 -0.002 0.000 0.256 241 V C 0.699 176.546 176.094 -0.412 0.000 1.082 241 V CA 1.349 63.362 62.300 -0.477 0.000 1.105 241 V CB -1.117 30.260 31.823 -0.744 0.000 0.713 241 V HN 0.453 nan 8.190 nan 0.000 0.473 242 D N 0.217 120.344 120.400 -0.455 0.000 2.631 242 D HA 0.125 4.764 4.640 -0.002 0.000 0.227 242 D C 1.341 177.513 176.300 -0.214 0.000 1.146 242 D CA 0.032 53.802 54.000 -0.383 0.000 1.009 242 D CB 0.201 40.706 40.800 -0.492 0.000 1.057 242 D HN 0.172 nan 8.370 nan 0.000 0.509 243 K N 0.754 121.050 120.400 -0.173 0.000 2.147 243 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 243 K C 1.380 177.931 176.600 -0.082 0.000 1.049 243 K CA 0.998 57.216 56.287 -0.116 0.000 0.936 243 K CB 0.063 32.507 32.500 -0.093 0.000 0.722 243 K HN 0.364 nan 8.250 nan 0.000 0.446 244 N N 0.303 118.957 118.700 -0.078 0.000 2.322 244 N HA 0.030 4.769 4.740 -0.002 0.000 0.194 244 N C 0.070 175.553 175.510 -0.045 0.000 1.126 244 N CA 0.750 53.769 53.050 -0.052 0.000 0.845 244 N CB 0.386 38.847 38.487 -0.043 0.000 0.976 244 N HN 0.043 nan 8.380 nan 0.000 0.475 245 A N 1.277 124.063 122.820 -0.057 0.000 2.704 245 A HA -0.217 4.102 4.320 -0.002 0.000 0.299 245 A C 0.669 178.249 177.584 -0.007 0.000 1.507 245 A CA 1.216 53.233 52.037 -0.033 0.000 0.776 245 A CB -2.085 16.896 19.000 -0.031 0.000 1.027 245 A HN 0.695 nan 8.150 nan 0.000 0.475 246 D N -1.188 119.210 120.400 -0.004 0.000 2.349 246 D HA 0.362 5.001 4.640 -0.002 0.000 0.214 246 D C 1.310 177.645 176.300 0.058 0.000 1.063 246 D CA 0.777 54.787 54.000 0.017 0.000 0.847 246 D CB -0.694 40.110 40.800 0.006 0.000 0.933 246 D HN 1.754 nan 8.370 nan 0.000 0.513 247 G N 0.520 109.390 108.800 0.117 0.000 2.160 247 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.251 247 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.251 247 G C 0.060 175.134 174.900 0.291 0.000 1.008 247 G CA 0.141 45.387 45.100 0.243 0.000 0.724 247 G HN 0.508 nan 8.290 nan 0.000 0.514 248 R N -1.280 119.331 120.500 0.185 0.000 2.771 248 R HA 0.744 5.084 4.340 -0.002 0.000 0.274 248 R C -0.635 175.662 176.300 -0.005 0.000 0.987 248 R CA -1.007 55.186 56.100 0.154 0.000 0.908 248 R CB 1.586 31.931 30.300 0.075 0.000 1.213 248 R HN 0.127 nan 8.270 nan 0.000 0.468 249 L N 1.603 122.817 121.223 -0.015 0.000 2.349 249 L HA 0.417 4.756 4.340 -0.002 0.000 0.278 249 L C 0.487 177.328 176.870 -0.047 0.000 0.996 249 L CA -0.808 53.956 54.840 -0.127 0.000 0.825 249 L CB 1.955 43.879 42.059 -0.224 0.000 1.243 249 L HN 0.779 nan 8.230 nan 0.000 0.412 250 T N -0.664 113.855 114.554 -0.057 0.000 2.847 250 T HA 0.428 4.777 4.350 -0.002 0.000 0.279 250 T C 1.341 176.024 174.700 -0.029 0.000 0.984 250 T CA 0.019 62.101 62.100 -0.030 0.000 0.988 250 T CB 1.753 70.602 68.868 -0.031 0.000 1.040 250 T HN 0.593 nan 8.240 nan 0.000 0.528 251 A N 0.555 123.367 122.820 -0.014 0.000 1.986 251 A HA -0.111 4.208 4.320 -0.002 0.000 0.220 251 A C 2.141 179.715 177.584 -0.017 0.000 1.171 251 A CA 2.015 54.046 52.037 -0.009 0.000 0.640 251 A CB -1.064 17.934 19.000 -0.003 0.000 0.811 251 A HN 0.929 nan 8.150 nan 0.000 0.451 252 E N -0.210 119.975 120.200 -0.024 0.000 2.046 252 E HA -0.086 4.263 4.350 -0.002 0.000 0.190 252 E C 1.995 178.572 176.600 -0.038 0.000 0.982 252 E CA 1.370 57.754 56.400 -0.026 0.000 0.800 252 E CB -0.260 29.425 29.700 -0.026 0.000 0.756 252 E HN 0.744 nan 8.360 nan 0.000 0.449 253 E N 0.026 120.190 120.200 -0.060 0.000 2.058 253 E HA -0.170 4.180 4.350 -0.002 0.000 0.194 253 E C 2.075 178.625 176.600 -0.084 0.000 0.997 253 E CA 1.288 57.633 56.400 -0.091 0.000 0.801 253 E CB -0.040 29.574 29.700 -0.143 0.000 0.746 253 E HN 0.028 nan 8.360 nan 0.000 0.450 254 V N 1.638 121.513 119.914 -0.064 0.000 2.261 254 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 254 V C 2.410 178.500 176.094 -0.007 0.000 1.047 254 V CA 1.721 64.003 62.300 -0.030 0.000 1.015 254 V CB -0.489 31.333 31.823 -0.002 0.000 0.642 254 V HN 0.218 nan 8.190 nan 0.000 0.446 255 K N 0.013 120.407 120.400 -0.010 0.000 2.063 255 K HA -0.283 4.036 4.320 -0.002 0.000 0.208 255 K C 2.169 178.762 176.600 -0.012 0.000 1.048 255 K CA 2.215 58.498 56.287 -0.007 0.000 0.928 255 K CB -0.158 32.337 32.500 -0.008 0.000 0.713 255 K HN 0.580 nan 8.250 nan 0.000 0.442 256 E N 1.043 121.232 120.200 -0.017 0.000 2.035 256 E HA -0.232 4.117 4.350 -0.002 0.000 0.204 256 E C 1.923 178.519 176.600 -0.007 0.000 1.025 256 E CA 2.547 58.939 56.400 -0.013 0.000 0.835 256 E CB -0.345 29.343 29.700 -0.020 0.000 0.764 256 E HN 0.436 nan 8.360 nan 0.000 0.457 257 I N -0.760 119.811 120.570 0.002 0.000 2.546 257 I HA -0.098 4.071 4.170 -0.002 0.000 0.255 257 I C 2.035 178.151 176.117 -0.002 0.000 1.163 257 I CA 1.110 62.431 61.300 0.035 0.000 1.457 257 I CB -0.458 37.591 38.000 0.082 0.000 1.092 257 I HN 0.160 nan 8.210 nan 0.000 0.434 258 I N 1.621 122.193 120.570 0.003 0.000 2.226 258 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 258 I C 2.749 178.822 176.117 -0.074 0.000 1.100 258 I CA 1.555 62.843 61.300 -0.019 0.000 1.374 258 I CB -1.026 36.976 38.000 0.004 0.000 1.057 258 I HN 0.410 nan 8.210 nan 0.000 0.413 259 A N 1.013 123.795 122.820 -0.063 0.000 1.872 259 A HA -0.166 4.153 4.320 -0.002 0.000 0.214 259 A C 2.250 179.766 177.584 -0.114 0.000 1.187 259 A CA 0.963 52.958 52.037 -0.070 0.000 0.614 259 A CB -0.810 18.167 19.000 -0.039 0.000 0.826 259 A HN 0.322 nan 8.150 nan 0.000 0.442 260 L N 1.180 122.330 121.223 -0.121 0.000 1.971 260 L HA -0.218 4.121 4.340 -0.002 0.000 0.215 260 L C 2.793 179.401 176.870 -0.436 0.000 1.072 260 L CA 3.192 57.931 54.840 -0.169 0.000 0.758 260 L CB -1.101 40.916 42.059 -0.072 0.000 0.889 260 L HN 0.535 nan 8.230 nan 0.000 0.433 261 S N -0.489 114.778 115.700 -0.721 0.000 2.356 261 S HA -0.156 4.313 4.470 -0.002 0.000 0.223 261 S C 2.130 176.400 174.600 -0.550 0.000 1.032 261 S CA 1.233 58.662 58.200 -1.284 0.000 1.005 261 S CB -1.157 61.463 63.200 -0.966 0.000 0.867 261 S HN 0.585 nan 8.310 nan 0.000 0.449 262 A N 2.342 124.992 122.820 -0.284 0.000 1.877 262 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 262 A C 2.627 180.148 177.584 -0.105 0.000 1.186 262 A CA 2.469 54.423 52.037 -0.138 0.000 0.620 262 A CB -1.421 17.527 19.000 -0.086 0.000 0.822 262 A HN 0.916 nan 8.150 nan 0.000 0.443 263 S N -0.020 115.612 115.700 -0.113 0.000 2.371 263 S HA 0.106 4.575 4.470 -0.002 0.000 0.224 263 S C 2.120 176.694 174.600 -0.043 0.000 1.029 263 S CA 1.289 59.452 58.200 -0.063 0.000 0.978 263 S CB -0.656 62.514 63.200 -0.051 0.000 0.833 263 S HN 0.898 nan 8.310 nan 0.000 0.466 264 A N 2.700 125.478 122.820 -0.070 0.000 1.930 264 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 264 A C 2.141 179.758 177.584 0.055 0.000 1.175 264 A CA 1.617 53.668 52.037 0.022 0.000 0.627 264 A CB -0.898 18.176 19.000 0.123 0.000 0.815 264 A HN 0.552 nan 8.150 nan 0.000 0.443 265 N N -0.196 118.520 118.700 0.027 0.000 2.188 265 N HA -0.130 4.609 4.740 -0.002 0.000 0.184 265 N C 1.650 177.180 175.510 0.032 0.000 1.018 265 N CA 1.604 54.688 53.050 0.056 0.000 0.858 265 N CB -0.269 38.249 38.487 0.052 0.000 0.989 265 N HN 0.494 nan 8.380 nan 0.000 0.426 266 K N 0.770 121.177 120.400 0.011 0.000 2.148 266 K HA 0.024 4.343 4.320 -0.002 0.000 0.204 266 K C 1.740 178.353 176.600 0.021 0.000 1.050 266 K CA 0.536 56.831 56.287 0.013 0.000 0.942 266 K CB -0.489 32.012 32.500 0.002 0.000 0.724 266 K HN 0.011 nan 8.250 nan 0.000 0.446 267 L N 0.428 121.664 121.223 0.021 0.000 2.027 267 L HA -0.073 4.266 4.340 -0.002 0.000 0.206 267 L C 1.936 178.825 176.870 0.032 0.000 1.074 267 L CA 1.769 56.625 54.840 0.026 0.000 0.745 267 L CB -0.856 41.218 42.059 0.025 0.000 0.898 267 L HN 0.171 nan 8.230 nan 0.000 0.433 268 S N -0.566 115.156 115.700 0.038 0.000 2.359 268 S HA -0.199 4.270 4.470 -0.002 0.000 0.224 268 S C 1.981 176.600 174.600 0.032 0.000 1.035 268 S CA 1.140 59.361 58.200 0.035 0.000 1.018 268 S CB -0.330 62.895 63.200 0.041 0.000 0.876 268 S HN 0.323 nan 8.310 nan 0.000 0.448 269 K N 1.151 121.571 120.400 0.033 0.000 2.032 269 K HA -0.007 4.312 4.320 -0.002 0.000 0.209 269 K C 2.023 178.647 176.600 0.039 0.000 1.048 269 K CA 1.167 57.473 56.287 0.032 0.000 0.927 269 K CB -0.717 31.802 32.500 0.032 0.000 0.712 269 K HN 0.392 nan 8.250 nan 0.000 0.441 270 I N 1.128 121.723 120.570 0.041 0.000 2.208 270 I HA -0.311 3.859 4.170 -0.002 0.000 0.245 270 I C 2.211 178.361 176.117 0.056 0.000 1.097 270 I CA 1.373 62.704 61.300 0.052 0.000 1.363 270 I CB -0.175 37.849 38.000 0.041 0.000 1.051 270 I HN 0.191 nan 8.210 nan 0.000 0.413 271 K N 0.277 120.702 120.400 0.042 0.000 2.147 271 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 271 K C 1.948 178.570 176.600 0.035 0.000 1.049 271 K CA 0.988 57.299 56.287 0.039 0.000 0.936 271 K CB -0.048 32.469 32.500 0.029 0.000 0.722 271 K HN 0.304 nan 8.250 nan 0.000 0.446 272 E N 0.755 120.972 120.200 0.028 0.000 2.072 272 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 272 E C 2.045 178.649 176.600 0.007 0.000 0.982 272 E CA 0.969 57.376 56.400 0.012 0.000 0.803 272 E CB -0.060 29.643 29.700 0.005 0.000 0.755 272 E HN 0.273 nan 8.360 nan 0.000 0.453 273 R N 0.745 121.265 120.500 0.034 0.000 2.070 273 R HA -0.077 4.262 4.340 -0.002 0.000 0.233 273 R C 2.447 178.823 176.300 0.125 0.000 1.137 273 R CA 1.336 57.466 56.100 0.050 0.000 0.945 273 R CB -0.490 29.902 30.300 0.154 0.000 0.845 273 R HN 0.129 nan 8.270 nan 0.000 0.430 274 A N 1.325 124.250 122.820 0.175 0.000 1.903 274 A HA -0.320 3.999 4.320 -0.002 0.000 0.219 274 A C 1.791 179.447 177.584 0.119 0.000 1.191 274 A CA 2.281 54.426 52.037 0.181 0.000 0.638 274 A CB -0.889 18.174 19.000 0.104 0.000 0.823 274 A HN 0.405 nan 8.150 nan 0.000 0.451 275 D N -1.230 119.204 120.400 0.057 0.000 2.116 275 D HA -0.172 4.467 4.640 -0.002 0.000 0.193 275 D C 2.061 178.357 176.300 -0.006 0.000 0.998 275 D CA 1.561 55.575 54.000 0.023 0.000 0.836 275 D CB 0.016 40.819 40.800 0.006 0.000 0.951 275 D HN 0.432 nan 8.370 nan 0.000 0.449 276 E N -0.754 119.407 120.200 -0.064 0.000 2.107 276 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 276 E C 2.058 178.547 176.600 -0.185 0.000 0.982 276 E CA 0.679 56.984 56.400 -0.159 0.000 0.809 276 E CB -0.236 29.300 29.700 -0.273 0.000 0.756 276 E HN 0.576 nan 8.360 nan 0.000 0.459 277 Y N 0.792 121.095 120.300 0.005 0.000 2.293 277 Y HA -0.170 4.379 4.550 -0.002 0.000 0.291 277 Y C 2.661 178.564 175.900 0.005 0.000 1.137 277 Y CA 1.409 59.511 58.100 0.005 0.000 1.202 277 Y CB -0.195 38.268 38.460 0.005 0.000 0.990 277 Y HN 0.022 nan 8.280 nan 0.000 0.537 278 T N -0.156 114.480 114.554 0.137 0.000 2.674 278 T HA -0.238 4.111 4.350 -0.002 0.000 0.265 278 T C 2.240 176.971 174.700 0.052 0.000 1.039 278 T CA 1.358 63.508 62.100 0.084 0.000 1.150 278 T CB -0.671 68.234 68.868 0.061 0.000 0.864 278 T HN 0.453 nan 8.240 nan 0.000 0.427 279 A N 0.986 123.821 122.820 0.025 0.000 1.986 279 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 279 A C 2.286 179.876 177.584 0.009 0.000 1.171 279 A CA 1.351 53.392 52.037 0.006 0.000 0.640 279 A CB -0.855 18.136 19.000 -0.015 0.000 0.811 279 A HN 0.489 nan 8.150 nan 0.000 0.451 280 L N -1.384 119.851 121.223 0.019 0.000 2.095 280 L HA -0.081 4.259 4.340 -0.002 0.000 0.204 280 L C 2.428 179.325 176.870 0.045 0.000 1.080 280 L CA 0.895 55.753 54.840 0.030 0.000 0.759 280 L CB -0.405 41.680 42.059 0.044 0.000 0.914 280 L HN 0.303 nan 8.230 nan 0.000 0.439 281 I N -0.625 119.984 120.570 0.065 0.000 2.163 281 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 281 I C 2.500 178.636 176.117 0.031 0.000 1.085 281 I CA 1.385 62.717 61.300 0.052 0.000 1.347 281 I CB -0.158 37.877 38.000 0.058 0.000 1.044 281 I HN 0.228 nan 8.210 nan 0.000 0.408 282 M N -0.524 119.092 119.600 0.027 0.000 2.159 282 M HA -0.214 4.265 4.480 -0.002 0.000 0.263 282 M C 2.263 178.562 176.300 -0.001 0.000 1.063 282 M CA 1.545 56.852 55.300 0.012 0.000 1.110 282 M CB -1.404 31.203 32.600 0.012 0.000 1.374 282 M HN 0.321 nan 8.290 nan 0.000 0.411 283 E N 0.515 120.716 120.200 0.003 0.000 2.077 283 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 283 E C 1.959 178.557 176.600 -0.004 0.000 0.989 283 E CA 1.594 57.991 56.400 -0.004 0.000 0.800 283 E CB 0.064 29.762 29.700 -0.003 0.000 0.746 283 E HN 0.630 nan 8.360 nan 0.000 0.452 284 E N -0.484 119.719 120.200 0.005 0.000 2.112 284 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 284 E C 1.626 178.226 176.600 0.000 0.000 0.979 284 E CA 0.617 57.020 56.400 0.005 0.000 0.814 284 E CB 0.147 29.855 29.700 0.015 0.000 0.762 284 E HN 0.237 nan 8.360 nan 0.000 0.460 285 L N 0.625 121.849 121.223 0.001 0.000 2.554 285 L HA 0.176 4.515 4.340 -0.002 0.000 0.225 285 L C 0.356 177.213 176.870 -0.021 0.000 1.104 285 L CA 0.693 55.532 54.840 -0.002 0.000 0.866 285 L CB 0.777 42.842 42.059 0.010 0.000 1.047 285 L HN 0.059 nan 8.230 nan 0.000 0.468 286 D N -1.058 119.323 120.400 -0.032 0.000 2.945 286 D HA 0.176 4.815 4.640 -0.002 0.000 0.369 286 D C -1.730 174.535 176.300 -0.057 0.000 1.294 286 D CA -1.319 52.642 54.000 -0.066 0.000 0.778 286 D CB 0.682 41.430 40.800 -0.087 0.000 1.188 286 D HN -0.043 nan 8.370 nan 0.000 0.479 287 P HA -0.106 nan 4.420 nan 0.000 0.222 287 P C 1.192 178.468 177.300 -0.040 0.000 1.147 287 P CA 1.067 64.147 63.100 -0.033 0.000 0.790 287 P CB -0.070 31.615 31.700 -0.024 0.000 0.780 288 T N -4.820 109.701 114.554 -0.054 0.000 3.107 288 T HA 0.048 4.397 4.350 -0.002 0.000 0.249 288 T C 0.813 175.470 174.700 -0.071 0.000 1.096 288 T CA -0.103 61.963 62.100 -0.056 0.000 1.012 288 T CB -1.211 67.624 68.868 -0.056 0.000 0.977 288 T HN 0.194 nan 8.240 nan 0.000 0.527 289 N N 0.084 118.733 118.700 -0.086 0.000 2.780 289 N HA -0.129 4.611 4.740 -0.002 0.000 0.247 289 N C 0.489 175.921 175.510 -0.130 0.000 1.076 289 N CA 0.278 53.274 53.050 -0.089 0.000 0.688 289 N CB -1.387 37.068 38.487 -0.053 0.000 0.957 289 N HN 0.478 nan 8.380 nan 0.000 0.551 290 L N 0.046 121.127 121.223 -0.237 0.000 2.265 290 L HA -0.033 4.306 4.340 -0.002 0.000 0.215 290 L C 1.935 178.623 176.870 -0.303 0.000 1.117 290 L CA 1.502 56.109 54.840 -0.388 0.000 0.782 290 L CB -0.299 41.251 42.059 -0.849 0.000 0.914 290 L HN 0.643 nan 8.230 nan 0.000 0.441 291 G N -0.929 107.759 108.800 -0.187 0.000 2.136 291 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.242 291 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.242 291 G C -0.046 174.911 174.900 0.095 0.000 0.989 291 G CA 0.282 45.370 45.100 -0.018 0.000 0.682 291 G HN 0.500 nan 8.290 nan 0.000 0.522 292 Y N -2.338 117.965 120.300 0.005 0.000 2.774 292 Y HA 0.691 5.240 4.550 -0.002 0.000 0.346 292 Y C -0.633 175.271 175.900 0.006 0.000 1.222 292 Y CA -1.637 56.467 58.100 0.006 0.000 1.088 292 Y CB 0.474 38.937 38.460 0.005 0.000 1.354 292 Y HN 0.798 nan 8.280 nan 0.000 0.455 293 I N -0.955 119.772 120.570 0.263 0.000 3.002 293 I HA 0.861 5.030 4.170 -0.002 0.000 0.310 293 I C -1.063 175.190 176.117 0.227 0.000 1.087 293 I CA -1.058 60.345 61.300 0.172 0.000 1.017 293 I CB 2.759 40.806 38.000 0.079 0.000 1.226 293 I HN 0.840 nan 8.210 nan 0.000 0.443 294 E N 1.775 122.068 120.200 0.155 0.000 2.316 294 E HA 0.310 4.659 4.350 -0.002 0.000 0.258 294 E C 0.235 176.874 176.600 0.064 0.000 0.952 294 E CA -0.944 55.525 56.400 0.115 0.000 0.818 294 E CB 2.156 31.931 29.700 0.126 0.000 1.260 294 E HN 0.742 nan 8.360 nan 0.000 0.416 295 M N 1.036 120.662 119.600 0.044 0.000 2.073 295 M HA -0.219 4.260 4.480 -0.002 0.000 0.258 295 M C 1.442 177.757 176.300 0.026 0.000 1.070 295 M CA 2.099 57.416 55.300 0.028 0.000 1.103 295 M CB -0.221 32.391 32.600 0.019 0.000 1.321 295 M HN 0.547 nan 8.290 nan 0.000 0.405 296 E N 0.702 120.919 120.200 0.028 0.000 2.114 296 E HA -0.237 4.112 4.350 -0.002 0.000 0.199 296 E C 1.762 178.376 176.600 0.023 0.000 1.008 296 E CA 2.023 58.438 56.400 0.024 0.000 0.810 296 E CB -0.544 29.171 29.700 0.025 0.000 0.739 296 E HN 0.651 nan 8.360 nan 0.000 0.456 297 D N 0.012 120.430 120.400 0.029 0.000 2.144 297 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 297 D C 2.101 178.413 176.300 0.021 0.000 0.978 297 D CA 0.694 54.708 54.000 0.024 0.000 0.833 297 D CB -0.108 40.708 40.800 0.027 0.000 0.961 297 D HN 0.191 nan 8.370 nan 0.000 0.470 298 L N 1.204 122.441 121.223 0.023 0.000 2.056 298 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 298 L C 2.475 179.353 176.870 0.013 0.000 1.078 298 L CA 1.119 55.970 54.840 0.018 0.000 0.749 298 L CB -0.186 41.884 42.059 0.018 0.000 0.901 298 L HN 0.002 nan 8.230 nan 0.000 0.433 299 E N 0.046 120.253 120.200 0.012 0.000 2.019 299 E HA -0.340 4.010 4.350 -0.002 0.000 0.208 299 E C 2.138 178.742 176.600 0.008 0.000 1.030 299 E CA 1.402 57.807 56.400 0.009 0.000 0.856 299 E CB -0.444 29.262 29.700 0.009 0.000 0.781 299 E HN 0.529 nan 8.360 nan 0.000 0.471 300 A N 2.209 125.034 122.820 0.009 0.000 1.909 300 A HA -0.264 4.055 4.320 -0.002 0.000 0.221 300 A C 2.247 179.835 177.584 0.007 0.000 1.223 300 A CA 1.950 53.992 52.037 0.008 0.000 0.658 300 A CB -1.073 17.932 19.000 0.008 0.000 0.831 300 A HN 0.361 nan 8.150 nan 0.000 0.462 301 L N -1.278 119.950 121.223 0.009 0.000 2.127 301 L HA -0.166 4.173 4.340 -0.002 0.000 0.211 301 L C 2.321 179.194 176.870 0.006 0.000 1.089 301 L CA 1.957 56.803 54.840 0.009 0.000 0.757 301 L CB -0.321 41.745 42.059 0.011 0.000 0.899 301 L HN 0.503 nan 8.230 nan 0.000 0.434 302 L N -1.192 120.033 121.223 0.004 0.000 2.187 302 L HA -0.119 4.221 4.340 -0.002 0.000 0.197 302 L C 2.236 179.107 176.870 0.001 0.000 1.090 302 L CA 0.245 55.086 54.840 0.002 0.000 0.781 302 L CB -0.661 41.398 42.059 0.001 0.000 0.956 302 L HN 0.173 nan 8.230 nan 0.000 0.463 303 L N 0.098 121.322 121.223 0.002 0.000 2.468 303 L HA -0.173 4.166 4.340 -0.002 0.000 0.225 303 L C 0.777 177.649 176.870 0.002 0.000 1.139 303 L CA 1.510 56.351 54.840 0.002 0.000 0.792 303 L CB -0.596 41.465 42.059 0.003 0.000 0.916 303 L HN 0.282 nan 8.230 nan 0.000 0.446 304 Q N 0.000 119.802 119.800 0.003 0.000 2.315 304 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 304 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 304 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 304 Q HN 0.000 nan 8.270 nan 0.000 0.481