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 1osg_1_D DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.095 176.094 0.002 0.000 1.182 142 V CA 0.000 62.300 62.300 0.000 0.000 1.235 142 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 143 T N 2.470 117.028 114.554 0.007 0.000 2.912 143 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 143 T C -0.645 174.067 174.700 0.021 0.000 1.052 143 T CA -0.238 61.870 62.100 0.014 0.000 0.996 143 T CB 2.375 71.255 68.868 0.020 0.000 1.070 143 T HN 0.802 nan 8.240 nan 0.000 0.465 144 Q N 3.434 123.250 119.800 0.028 0.000 2.381 144 Q HA 0.183 4.523 4.340 -0.000 0.000 0.243 144 Q C -0.617 175.428 176.000 0.074 0.000 1.154 144 Q CA -0.387 55.440 55.803 0.039 0.000 0.899 144 Q CB 0.180 28.943 28.738 0.043 0.000 1.396 144 Q HN 0.579 nan 8.270 nan 0.000 0.485 145 D N 1.631 122.070 120.400 0.065 0.000 2.443 145 D HA 0.102 4.742 4.640 -0.000 0.000 0.239 145 D C -0.439 175.949 176.300 0.147 0.000 1.136 145 D CA 0.308 54.367 54.000 0.099 0.000 0.879 145 D CB 0.460 41.310 40.800 0.083 0.000 1.195 145 D HN 0.542 nan 8.370 nan 0.000 0.443 146 C N 0.850 120.255 119.300 0.175 0.000 3.312 146 C HA 0.815 5.275 4.460 -0.000 0.000 0.332 146 C C -1.204 173.768 174.990 -0.029 0.000 1.340 146 C CA -1.163 57.952 59.018 0.161 0.000 1.265 146 C CB 0.224 28.137 27.740 0.288 0.000 1.563 146 C HN 0.637 nan 8.230 nan 0.000 0.471 147 L N 1.195 122.273 121.223 -0.242 0.000 2.505 147 L HA 0.659 4.999 4.340 -0.000 0.000 0.266 147 L C -0.887 175.587 176.870 -0.659 0.000 0.954 147 L CA 0.049 54.570 54.840 -0.531 0.000 0.852 147 L CB 1.812 43.661 42.059 -0.351 0.000 1.282 147 L HN 0.988 nan 8.230 nan 0.000 0.403 148 Q N 4.106 123.355 119.800 -0.917 0.000 2.353 148 Q HA 0.702 5.042 4.340 -0.000 0.000 0.268 148 Q C -1.875 173.879 176.000 -0.410 0.000 1.045 148 Q CA -0.687 54.781 55.803 -0.559 0.000 0.811 148 Q CB 2.119 30.670 28.738 -0.311 0.000 1.305 148 Q HN 0.665 nan 8.270 nan 0.000 0.447 149 L N 5.016 126.003 121.223 -0.393 0.000 2.346 149 L HA 0.664 5.004 4.340 -0.000 0.000 0.274 149 L C -0.467 176.393 176.870 -0.017 0.000 1.007 149 L CA -1.071 53.595 54.840 -0.290 0.000 0.818 149 L CB 1.738 43.382 42.059 -0.692 0.000 1.284 149 L HN 0.654 nan 8.230 nan 0.000 0.424 150 I N -0.318 120.420 120.570 0.279 0.000 2.582 150 I HA 0.756 4.926 4.170 -0.000 0.000 0.292 150 I C 0.140 176.587 176.117 0.549 0.000 1.066 150 I CA -0.937 60.633 61.300 0.451 0.000 1.053 150 I CB 2.006 40.168 38.000 0.270 0.000 1.241 150 I HN 0.618 nan 8.210 nan 0.000 0.421 151 A N 3.325 126.448 122.820 0.505 0.000 2.565 151 A HA 0.050 4.370 4.320 -0.000 0.000 0.237 151 A C -0.143 177.501 177.584 0.099 0.000 1.053 151 A CA 0.347 52.470 52.037 0.143 0.000 0.755 151 A CB -0.136 18.859 19.000 -0.008 0.000 0.980 151 A HN 0.833 nan 8.150 nan 0.000 0.506 152 D N 2.021 122.435 120.400 0.022 0.000 2.380 152 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 152 D C 1.383 177.676 176.300 -0.011 0.000 1.154 152 D CA 0.413 54.428 54.000 0.026 0.000 0.859 152 D CB 0.644 41.459 40.800 0.026 0.000 1.045 152 D HN 0.412 nan 8.370 nan 0.000 0.495 153 S N 3.113 118.817 115.700 0.006 0.000 2.383 153 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 153 S C 1.426 176.020 174.600 -0.010 0.000 1.030 153 S CA 0.835 59.032 58.200 -0.006 0.000 1.002 153 S CB -0.357 62.847 63.200 0.008 0.000 0.829 153 S HN 0.633 nan 8.310 nan 0.000 0.467 154 E N 1.496 121.695 120.200 -0.001 0.000 2.409 154 E HA -0.004 4.346 4.350 -0.000 0.000 0.198 154 E C 0.979 177.574 176.600 -0.009 0.000 1.024 154 E CA 1.011 57.410 56.400 -0.002 0.000 0.861 154 E CB -0.038 29.666 29.700 0.006 0.000 0.788 154 E HN 0.695 nan 8.360 nan 0.000 0.521 155 T N 0.037 114.579 114.554 -0.020 0.000 2.940 155 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 155 T C -2.775 171.900 174.700 -0.040 0.000 1.033 155 T CA -2.631 59.453 62.100 -0.027 0.000 1.033 155 T CB 1.935 70.786 68.868 -0.029 0.000 1.079 155 T HN -0.279 nan 8.240 nan 0.000 0.496 156 P HA 0.300 nan 4.420 nan 0.000 0.279 156 P C -0.311 176.960 177.300 -0.048 0.000 1.252 156 P CA -0.417 62.661 63.100 -0.037 0.000 0.811 156 P CB 0.214 31.901 31.700 -0.022 0.000 1.035 157 T N -0.442 114.082 114.554 -0.050 0.000 2.867 157 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 157 T C 0.660 175.352 174.700 -0.014 0.000 0.989 157 T CA -0.341 61.727 62.100 -0.053 0.000 1.159 157 T CB -0.581 68.257 68.868 -0.049 0.000 0.928 157 T HN 0.160 nan 8.240 nan 0.000 0.538 158 I N 3.023 123.595 120.570 0.003 0.000 2.634 158 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 158 I C 0.822 177.007 176.117 0.114 0.000 1.124 158 I CA -0.093 61.234 61.300 0.045 0.000 1.417 158 I CB 0.538 38.563 38.000 0.041 0.000 1.396 158 I HN 0.611 nan 8.210 nan 0.000 0.571 159 Q N 6.073 125.938 119.800 0.108 0.000 2.347 159 Q HA 0.303 4.643 4.340 -0.000 0.000 0.265 159 Q C -0.846 175.252 176.000 0.164 0.000 1.024 159 Q CA -0.754 55.133 55.803 0.141 0.000 0.731 159 Q CB 1.857 30.642 28.738 0.078 0.000 1.245 159 Q HN 0.381 nan 8.270 nan 0.000 0.472 160 K N 1.390 121.961 120.400 0.286 0.000 2.997 160 K HA 0.229 4.549 4.320 -0.000 0.000 0.249 160 K C 0.129 176.873 176.600 0.240 0.000 1.284 160 K CA -0.013 56.419 56.287 0.242 0.000 1.245 160 K CB 0.179 32.854 32.500 0.293 0.000 1.670 160 K HN 0.855 nan 8.250 nan 0.000 0.385 161 G N 1.019 109.913 108.800 0.157 0.000 2.612 161 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.196 161 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.196 161 G C 0.380 175.366 174.900 0.143 0.000 0.125 161 G CA 0.413 45.583 45.100 0.118 0.000 1.132 161 G HN 0.500 nan 8.290 nan 0.000 0.536 162 S N 0.871 116.612 115.700 0.068 0.000 1.341 162 S HA -0.247 4.223 4.470 -0.000 0.000 0.249 162 S C 1.003 175.544 174.600 -0.098 0.000 0.629 162 S CA 1.665 59.853 58.200 -0.021 0.000 1.126 162 S CB -1.486 61.706 63.200 -0.014 0.000 1.168 162 S HN 1.286 nan 8.310 nan 0.000 0.497 163 Y N 2.180 122.469 120.300 -0.019 0.000 2.298 163 Y HA 0.522 5.072 4.550 -0.000 0.000 0.329 163 Y C 1.064 176.904 175.900 -0.100 0.000 1.293 163 Y CA 0.351 58.381 58.100 -0.116 0.000 1.388 163 Y CB 0.646 38.980 38.460 -0.210 0.000 1.309 163 Y HN 0.176 nan 8.280 nan 0.000 0.544 164 T N 2.791 117.321 114.554 -0.039 0.000 2.829 164 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 164 T C -1.086 173.496 174.700 -0.195 0.000 0.999 164 T CA -0.567 61.513 62.100 -0.034 0.000 0.983 164 T CB 0.395 69.246 68.868 -0.029 0.000 0.968 164 T HN 0.233 nan 8.240 nan 0.000 0.446 165 F N 1.082 121.033 119.950 0.001 0.000 2.557 165 F HA 0.701 5.228 4.527 -0.000 0.000 0.336 165 F C -0.082 175.614 175.800 -0.173 0.000 1.058 165 F CA -0.980 56.988 58.000 -0.053 0.000 0.988 165 F CB 1.521 40.501 39.000 -0.034 0.000 1.275 165 F HN 0.157 nan 8.300 nan 0.000 0.488 166 V N 2.917 122.768 119.914 -0.105 0.000 2.409 166 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 166 V C -2.357 173.242 176.094 -0.824 0.000 1.020 166 V CA -2.083 59.894 62.300 -0.539 0.000 0.848 166 V CB 1.587 32.867 31.823 -0.905 0.000 0.990 166 V HN 0.432 nan 8.190 nan 0.000 0.430 167 P HA 0.090 nan 4.420 nan 0.000 0.270 167 P C -0.918 176.136 177.300 -0.410 0.000 1.242 167 P CA 0.036 62.923 63.100 -0.355 0.000 0.768 167 P CB 0.147 31.738 31.700 -0.181 0.000 0.820 168 W N 4.640 125.965 121.300 0.042 0.000 2.449 168 W HA 0.501 5.161 4.660 -0.000 0.000 0.331 168 W C 0.156 176.687 176.519 0.021 0.000 1.119 168 W CA -0.908 56.462 57.345 0.041 0.000 1.240 168 W CB 1.163 30.650 29.460 0.045 0.000 1.251 168 W HN 0.211 nan 8.180 nan 0.000 0.576 169 L N 3.102 124.535 121.223 0.350 0.000 2.381 169 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 169 L C -1.090 175.871 176.870 0.151 0.000 0.997 169 L CA -1.182 53.774 54.840 0.193 0.000 0.818 169 L CB 1.089 43.226 42.059 0.131 0.000 1.310 169 L HN 0.399 nan 8.230 nan 0.000 0.416 170 L N 2.748 124.018 121.223 0.078 0.000 2.534 170 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 170 L C 1.328 178.225 176.870 0.045 0.000 1.178 170 L CA 1.117 55.967 54.840 0.017 0.000 0.907 170 L CB 1.004 43.062 42.059 -0.002 0.000 1.164 170 L HN 1.012 nan 8.230 nan 0.000 0.482 171 S N 5.131 120.846 115.700 0.025 0.000 2.336 171 S HA 0.159 4.629 4.470 -0.000 0.000 0.216 171 S C 0.168 174.880 174.600 0.187 0.000 1.032 171 S CA 0.831 59.094 58.200 0.104 0.000 0.973 171 S CB -0.066 63.209 63.200 0.125 0.000 0.888 171 S HN 0.692 nan 8.310 nan 0.000 0.455 172 F N -0.325 119.625 119.950 0.000 0.000 2.719 172 F HA 0.741 5.267 4.527 -0.000 0.000 0.309 172 F C -1.230 174.565 175.800 -0.009 0.000 1.138 172 F CA -1.184 56.817 58.000 0.001 0.000 0.943 172 F CB 1.209 40.214 39.000 0.009 0.000 1.304 172 F HN 0.007 nan 8.300 nan 0.000 0.445 173 K N 2.680 123.174 120.400 0.157 0.000 2.498 173 K HA 0.639 4.959 4.320 -0.000 0.000 0.254 173 K C -1.924 174.814 176.600 0.230 0.000 0.933 173 K CA -0.854 55.459 56.287 0.043 0.000 0.806 173 K CB 2.599 35.088 32.500 -0.019 0.000 1.301 173 K HN 1.053 nan 8.250 nan 0.000 0.432 174 R N 2.525 123.144 120.500 0.199 0.000 2.510 174 R HA 0.427 4.767 4.340 -0.000 0.000 0.287 174 R C -0.500 175.873 176.300 0.121 0.000 1.084 174 R CA 0.423 56.641 56.100 0.195 0.000 0.934 174 R CB 1.404 31.881 30.300 0.296 0.000 1.201 174 R HN 0.928 nan 8.270 nan 0.000 0.431 175 G N 1.610 110.461 108.800 0.084 0.000 2.693 175 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.226 175 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.226 175 G C 0.244 175.175 174.900 0.053 0.000 1.354 175 G CA 0.056 45.195 45.100 0.064 0.000 0.873 175 G HN 0.880 nan 8.290 nan 0.000 0.562 176 S N -1.516 114.213 115.700 0.049 0.000 2.526 176 S HA 0.542 5.012 4.470 -0.000 0.000 0.220 176 S C 2.270 176.903 174.600 0.054 0.000 1.017 176 S CA 1.126 59.351 58.200 0.042 0.000 0.930 176 S CB 0.667 63.889 63.200 0.036 0.000 0.856 176 S HN 2.128 nan 8.310 nan 0.000 0.497 177 A N 1.246 124.115 122.820 0.081 0.000 2.067 177 A HA 0.460 4.780 4.320 -0.000 0.000 0.219 177 A C 0.736 178.403 177.584 0.139 0.000 1.158 177 A CA 0.601 52.718 52.037 0.133 0.000 0.661 177 A CB -0.309 18.793 19.000 0.171 0.000 0.801 177 A HN 0.557 nan 8.150 nan 0.000 0.452 178 L N -1.891 119.375 121.223 0.072 0.000 2.376 178 L HA 0.643 4.983 4.340 -0.000 0.000 0.258 178 L C -0.523 176.313 176.870 -0.057 0.000 1.013 178 L CA -0.608 54.226 54.840 -0.012 0.000 0.822 178 L CB 2.335 44.372 42.059 -0.037 0.000 1.388 178 L HN 0.179 nan 8.230 nan 0.000 0.413 179 E N 0.395 120.533 120.200 -0.102 0.000 2.407 179 E HA 0.244 4.594 4.350 -0.000 0.000 0.279 179 E C -1.806 174.719 176.600 -0.124 0.000 1.012 179 E CA -0.713 55.632 56.400 -0.091 0.000 0.800 179 E CB 2.832 32.497 29.700 -0.059 0.000 1.276 179 E HN 0.410 nan 8.360 nan 0.000 0.452 180 E N 2.607 122.746 120.200 -0.102 0.000 2.129 180 E HA 0.253 4.603 4.350 -0.000 0.000 0.268 180 E C -1.461 175.101 176.600 -0.063 0.000 0.900 180 E CA -0.316 56.021 56.400 -0.104 0.000 0.755 180 E CB 1.247 30.888 29.700 -0.098 0.000 1.117 180 E HN 0.281 nan 8.360 nan 0.000 0.410 181 K N 3.976 124.340 120.400 -0.061 0.000 2.545 181 K HA 0.136 4.456 4.320 -0.000 0.000 0.252 181 K C -0.867 175.716 176.600 -0.027 0.000 0.948 181 K CA -0.314 55.948 56.287 -0.041 0.000 0.827 181 K CB 0.786 33.258 32.500 -0.047 0.000 1.128 181 K HN 0.562 nan 8.250 nan 0.000 0.429 182 E N 2.362 122.554 120.200 -0.014 0.000 2.269 182 E HA -0.297 4.052 4.350 -0.000 0.000 0.223 182 E C -0.742 175.863 176.600 0.008 0.000 1.244 182 E CA 0.569 56.961 56.400 -0.013 0.000 0.713 182 E CB -1.182 28.496 29.700 -0.037 0.000 1.178 182 E HN 0.845 nan 8.360 nan 0.000 0.370 183 N N -0.488 118.252 118.700 0.068 0.000 2.783 183 N HA -0.181 4.559 4.740 -0.000 0.000 0.247 183 N C -1.213 174.427 175.510 0.217 0.000 1.089 183 N CA 1.939 55.109 53.050 0.200 0.000 0.690 183 N CB -0.234 38.343 38.487 0.150 0.000 0.991 183 N HN 0.498 nan 8.380 nan 0.000 0.552 184 K N -0.646 119.801 120.400 0.078 0.000 2.522 184 K HA 0.591 4.911 4.320 -0.000 0.000 0.275 184 K C -0.615 175.909 176.600 -0.127 0.000 1.006 184 K CA -0.827 55.475 56.287 0.024 0.000 0.890 184 K CB 1.542 34.040 32.500 -0.004 0.000 1.475 184 K HN -0.017 nan 8.250 nan 0.000 0.441 185 I N 1.693 122.133 120.570 -0.218 0.000 2.392 185 I HA 0.256 4.425 4.170 -0.000 0.000 0.295 185 I C -1.018 174.972 176.117 -0.212 0.000 0.985 185 I CA -0.815 60.301 61.300 -0.307 0.000 1.221 185 I CB 1.183 38.873 38.000 -0.517 0.000 1.366 185 I HN 0.242 nan 8.210 nan 0.000 0.467 186 L N 7.917 129.029 121.223 -0.185 0.000 2.298 186 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 186 L C -0.420 176.361 176.870 -0.148 0.000 1.013 186 L CA -0.436 54.321 54.840 -0.139 0.000 0.824 186 L CB 1.334 43.337 42.059 -0.094 0.000 1.221 186 L HN 0.281 nan 8.230 nan 0.000 0.418 187 V N 6.231 126.042 119.914 -0.171 0.000 2.811 187 V HA 0.299 4.418 4.120 -0.000 0.000 0.302 187 V C 0.957 177.025 176.094 -0.043 0.000 1.063 187 V CA -0.179 62.028 62.300 -0.155 0.000 1.088 187 V CB 0.959 32.647 31.823 -0.224 0.000 0.982 187 V HN 0.827 nan 8.190 nan 0.000 0.485 188 K N 1.340 121.758 120.400 0.029 0.000 2.556 188 K HA 0.256 4.576 4.320 -0.000 0.000 0.201 188 K C 0.115 176.763 176.600 0.080 0.000 1.423 188 K CA 0.043 56.356 56.287 0.043 0.000 1.010 188 K CB 0.875 33.395 32.500 0.033 0.000 1.409 188 K HN 0.678 nan 8.250 nan 0.000 0.538 189 E N 2.035 122.319 120.200 0.139 0.000 2.134 189 E HA 0.181 4.531 4.350 -0.000 0.000 0.278 189 E C -1.100 175.630 176.600 0.218 0.000 0.959 189 E CA -0.238 56.248 56.400 0.143 0.000 0.783 189 E CB 1.639 31.409 29.700 0.117 0.000 1.095 189 E HN -0.093 nan 8.360 nan 0.000 0.399 190 T N 2.179 116.827 114.554 0.157 0.000 2.866 190 T HA 0.327 4.677 4.350 -0.000 0.000 0.293 190 T C 0.279 175.079 174.700 0.166 0.000 1.005 190 T CA 0.421 62.623 62.100 0.170 0.000 1.162 190 T CB 0.513 69.442 68.868 0.102 0.000 0.968 190 T HN 0.709 nan 8.240 nan 0.000 0.530 191 G N 1.929 110.859 108.800 0.217 0.000 2.494 191 G HA2 0.456 4.416 3.960 -0.000 0.000 0.308 191 G HA3 0.456 4.416 3.960 -0.000 0.000 0.308 191 G C -2.130 172.781 174.900 0.017 0.000 1.263 191 G CA -0.852 44.289 45.100 0.067 0.000 0.840 191 G HN 0.471 nan 8.290 nan 0.000 0.479 192 Y N -0.173 120.055 120.300 -0.121 0.000 2.326 192 Y HA 0.724 5.274 4.550 -0.000 0.000 0.337 192 Y C -0.456 175.357 175.900 -0.146 0.000 1.023 192 Y CA -0.535 57.564 58.100 -0.003 0.000 1.143 192 Y CB 1.409 39.879 38.460 0.016 0.000 1.183 192 Y HN 0.297 nan 8.280 nan 0.000 0.485 193 F N 3.538 123.619 119.950 0.218 0.000 2.547 193 F HA 0.327 4.854 4.527 -0.000 0.000 0.316 193 F C -0.728 175.233 175.800 0.267 0.000 1.121 193 F CA -1.137 56.984 58.000 0.202 0.000 0.911 193 F CB 1.251 40.317 39.000 0.110 0.000 1.179 193 F HN 0.312 nan 8.300 nan 0.000 0.443 194 F N 5.323 125.465 119.950 0.322 0.000 2.424 194 F HA 0.673 5.199 4.527 -0.000 0.000 0.356 194 F C -0.887 175.106 175.800 0.322 0.000 1.110 194 F CA -0.835 57.332 58.000 0.278 0.000 1.161 194 F CB 0.266 39.401 39.000 0.224 0.000 1.115 194 F HN 0.270 nan 8.300 nan 0.000 0.507 195 I N 8.104 128.430 120.570 -0.407 0.000 2.466 195 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 195 I C -1.233 174.620 176.117 -0.440 0.000 1.026 195 I CA -0.686 60.441 61.300 -0.288 0.000 1.078 195 I CB 1.541 39.530 38.000 -0.017 0.000 1.249 195 I HN 0.567 nan 8.210 nan 0.000 0.429 196 Y N 3.745 123.820 120.300 -0.374 0.000 2.605 196 Y HA 1.009 5.559 4.550 -0.000 0.000 0.343 196 Y C -0.227 175.588 175.900 -0.142 0.000 1.036 196 Y CA -1.702 56.176 58.100 -0.369 0.000 1.065 196 Y CB 1.846 40.170 38.460 -0.226 0.000 1.288 196 Y HN 0.567 nan 8.280 nan 0.000 0.481 197 G N 1.040 109.700 108.800 -0.233 0.000 2.733 197 G HA2 0.468 4.427 3.960 -0.000 0.000 0.297 197 G HA3 0.468 4.427 3.960 -0.000 0.000 0.297 197 G C -2.542 172.088 174.900 -0.450 0.000 1.452 197 G CA -0.945 43.987 45.100 -0.280 0.000 0.940 197 G HN 0.845 nan 8.290 nan 0.000 0.547 198 Q N 0.205 119.614 119.800 -0.652 0.000 2.413 198 Q HA 0.789 5.129 4.340 -0.000 0.000 0.276 198 Q C -1.572 174.132 176.000 -0.494 0.000 1.099 198 Q CA -0.833 54.631 55.803 -0.564 0.000 0.814 198 Q CB 2.974 31.192 28.738 -0.865 0.000 1.379 198 Q HN 0.506 nan 8.270 nan 0.000 0.436 199 V N 3.155 122.855 119.914 -0.356 0.000 2.777 199 V HA 0.316 4.436 4.120 -0.000 0.000 0.306 199 V C -1.330 174.443 176.094 -0.535 0.000 1.112 199 V CA -0.845 61.149 62.300 -0.510 0.000 0.917 199 V CB 1.745 33.089 31.823 -0.797 0.000 1.018 199 V HN 0.728 nan 8.190 nan 0.000 0.426 200 L N 5.743 126.728 121.223 -0.396 0.000 2.260 200 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 200 L C -1.117 175.561 176.870 -0.319 0.000 1.057 200 L CA 0.060 54.761 54.840 -0.233 0.000 0.811 200 L CB 0.370 42.383 42.059 -0.076 0.000 1.184 200 L HN 0.547 nan 8.230 nan 0.000 0.429 201 Y N 2.507 122.807 120.300 0.001 0.000 2.320 201 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 201 Y C 1.093 176.987 175.900 -0.010 0.000 1.055 201 Y CA -0.342 57.751 58.100 -0.013 0.000 1.143 201 Y CB 1.648 40.096 38.460 -0.019 0.000 1.193 201 Y HN 0.665 nan 8.280 nan 0.000 0.477 202 T N -1.748 112.883 114.554 0.129 0.000 3.415 202 T HA 0.199 4.549 4.350 -0.000 0.000 0.282 202 T C -0.663 174.073 174.700 0.060 0.000 1.007 202 T CA -0.581 61.561 62.100 0.071 0.000 0.958 202 T CB -0.204 68.686 68.868 0.035 0.000 1.171 202 T HN 0.487 nan 8.240 nan 0.000 0.500 203 D N 0.915 121.359 120.400 0.073 0.000 2.248 203 D HA 0.354 4.993 4.640 -0.000 0.000 0.246 203 D C 0.584 176.890 176.300 0.010 0.000 1.027 203 D CA -0.577 53.444 54.000 0.035 0.000 0.853 203 D CB 2.101 42.919 40.800 0.031 0.000 1.243 203 D HN 0.068 nan 8.370 nan 0.000 0.462 204 K N 0.401 120.806 120.400 0.007 0.000 2.366 204 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 204 K C 0.554 177.157 176.600 0.005 0.000 1.044 204 K CA 0.371 56.663 56.287 0.009 0.000 0.973 204 K CB 0.112 32.621 32.500 0.016 0.000 0.767 204 K HN 0.359 nan 8.250 nan 0.000 0.475 205 T N 2.018 116.561 114.554 -0.017 0.000 2.849 205 T HA -0.119 4.231 4.350 -0.000 0.000 0.289 205 T C 0.995 175.648 174.700 -0.079 0.000 1.010 205 T CA 0.279 62.364 62.100 -0.024 0.000 1.161 205 T CB 0.126 68.944 68.868 -0.083 0.000 0.989 205 T HN 0.328 nan 8.240 nan 0.000 0.523 206 Y N 2.629 122.899 120.300 -0.051 0.000 2.173 206 Y HA -0.025 4.525 4.550 -0.000 0.000 0.282 206 Y C 0.716 176.578 175.900 -0.063 0.000 1.192 206 Y CA 0.803 58.874 58.100 -0.048 0.000 1.176 206 Y CB -0.398 38.036 38.460 -0.043 0.000 0.969 206 Y HN 0.671 nan 8.280 nan 0.000 0.519 207 A N 0.575 122.749 122.820 -1.077 0.000 2.515 207 A HA 0.807 5.126 4.320 -0.000 0.000 0.296 207 A C -0.837 176.386 177.584 -0.603 0.000 1.094 207 A CA -0.990 50.589 52.037 -0.764 0.000 0.718 207 A CB 1.542 20.024 19.000 -0.864 0.000 1.307 207 A HN 0.199 nan 8.150 nan 0.000 0.408 208 M N 0.008 119.296 119.600 -0.520 0.000 2.569 208 M HA 0.783 5.263 4.480 -0.000 0.000 0.279 208 M C 0.009 175.857 176.300 -0.753 0.000 1.253 208 M CA -0.161 54.745 55.300 -0.656 0.000 0.867 208 M CB 1.737 33.863 32.600 -0.789 0.000 1.727 208 M HN 1.742 nan 8.290 nan 0.000 0.467 209 G N 0.688 109.003 108.800 -0.809 0.000 2.313 209 G HA2 0.502 4.462 3.960 -0.000 0.000 0.296 209 G HA3 0.502 4.462 3.960 -0.000 0.000 0.296 209 G C -2.012 172.832 174.900 -0.094 0.000 1.356 209 G CA -0.784 44.048 45.100 -0.447 0.000 0.833 209 G HN 1.127 nan 8.290 nan 0.000 0.552 210 H N -1.479 117.574 119.070 -0.029 0.000 3.012 210 H HA 0.668 5.224 4.556 -0.000 0.000 0.367 210 H C -1.558 173.750 175.328 -0.032 0.000 1.211 210 H CA -0.968 55.075 56.048 -0.009 0.000 1.139 210 H CB 1.512 31.299 29.762 0.040 0.000 1.838 210 H HN 0.558 nan 8.280 nan 0.000 0.550 211 L N 2.568 123.836 121.223 0.074 0.000 2.309 211 L HA 0.469 4.809 4.340 -0.000 0.000 0.282 211 L C 0.159 177.060 176.870 0.052 0.000 1.036 211 L CA -0.858 54.004 54.840 0.037 0.000 0.806 211 L CB 1.545 43.628 42.059 0.040 0.000 1.220 211 L HN 0.427 nan 8.230 nan 0.000 0.429 212 I N 2.976 123.580 120.570 0.057 0.000 2.331 212 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 212 I C -0.168 175.969 176.117 0.033 0.000 0.998 212 I CA -0.160 61.150 61.300 0.018 0.000 1.267 212 I CB 1.080 39.144 38.000 0.106 0.000 1.386 212 I HN 0.625 nan 8.210 nan 0.000 0.476 213 Q N 6.042 125.862 119.800 0.034 0.000 2.337 213 Q HA 0.471 4.811 4.340 -0.000 0.000 0.270 213 Q C -0.763 175.249 176.000 0.020 0.000 1.043 213 Q CA -0.978 54.835 55.803 0.016 0.000 0.794 213 Q CB 3.283 32.034 28.738 0.023 0.000 1.281 213 Q HN 0.448 nan 8.270 nan 0.000 0.446 214 R N 2.105 122.595 120.500 -0.016 0.000 2.407 214 R HA 0.334 4.674 4.340 -0.000 0.000 0.303 214 R C -1.061 175.222 176.300 -0.028 0.000 0.981 214 R CA -0.406 55.677 56.100 -0.028 0.000 0.905 214 R CB 1.126 31.396 30.300 -0.049 0.000 1.099 214 R HN 0.516 nan 8.270 nan 0.000 0.459 215 K N 3.952 124.332 120.400 -0.032 0.000 2.473 215 K HA 0.215 4.535 4.320 -0.000 0.000 0.246 215 K C -0.580 176.000 176.600 -0.033 0.000 1.011 215 K CA -0.432 55.836 56.287 -0.033 0.000 0.984 215 K CB 0.748 33.226 32.500 -0.036 0.000 1.250 215 K HN 0.358 nan 8.250 nan 0.000 0.454 216 K N 2.831 123.217 120.400 -0.025 0.000 2.416 216 K HA -0.016 4.304 4.320 -0.000 0.000 0.283 216 K C 0.892 177.488 176.600 -0.007 0.000 1.037 216 K CA -0.181 56.100 56.287 -0.010 0.000 0.995 216 K CB 1.644 34.145 32.500 0.001 0.000 0.938 216 K HN 0.293 nan 8.250 nan 0.000 0.475 217 V N 2.670 122.589 119.914 0.007 0.000 2.283 217 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 217 V C 0.396 176.495 176.094 0.009 0.000 1.039 217 V CA 1.615 63.913 62.300 -0.003 0.000 1.016 217 V CB -0.142 31.683 31.823 0.003 0.000 0.650 217 V HN 0.695 nan 8.190 nan 0.000 0.449 218 H N -0.046 118.989 119.070 -0.059 0.000 2.511 218 H HA 0.534 5.090 4.556 -0.000 0.000 0.328 218 H C -0.830 174.383 175.328 -0.190 0.000 1.044 218 H CA -0.784 55.175 56.048 -0.148 0.000 1.212 218 H CB 1.294 31.008 29.762 -0.080 0.000 1.428 218 H HN 0.135 nan 8.280 nan 0.000 0.483 219 V N 5.902 125.812 119.914 -0.007 0.000 2.539 219 V HA 0.329 4.449 4.120 -0.000 0.000 0.292 219 V C -0.403 175.421 176.094 -0.449 0.000 1.045 219 V CA -0.576 61.646 62.300 -0.130 0.000 0.945 219 V CB 0.957 32.737 31.823 -0.072 0.000 0.993 219 V HN 0.537 nan 8.190 nan 0.000 0.464 220 F N 2.650 122.568 119.950 -0.052 0.000 2.553 220 F HA 0.733 5.260 4.527 -0.000 0.000 0.335 220 F C 0.736 176.510 175.800 -0.043 0.000 1.148 220 F CA 0.458 58.407 58.000 -0.084 0.000 0.963 220 F CB 1.547 40.458 39.000 -0.148 0.000 1.217 220 F HN 0.975 nan 8.300 nan 0.000 0.441 221 G N 3.391 112.272 108.800 0.135 0.000 2.542 221 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.235 221 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.235 221 G C 0.890 175.816 174.900 0.044 0.000 1.286 221 G CA 0.054 45.205 45.100 0.084 0.000 0.904 221 G HN 0.696 nan 8.290 nan 0.000 0.577 222 D N 1.075 121.496 120.400 0.035 0.000 2.190 222 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 222 D C 0.948 177.258 176.300 0.018 0.000 0.992 222 D CA 1.432 55.444 54.000 0.021 0.000 0.854 222 D CB -0.300 40.510 40.800 0.017 0.000 0.936 222 D HN 0.819 nan 8.370 nan 0.000 0.462 223 E N 0.468 120.684 120.200 0.027 0.000 2.829 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.264 223 E C 0.041 176.647 176.600 0.009 0.000 0.922 223 E CA -0.184 56.230 56.400 0.022 0.000 0.960 223 E CB 0.481 30.207 29.700 0.043 0.000 0.918 223 E HN 0.160 nan 8.360 nan 0.000 0.497 224 L N 3.482 124.706 121.223 0.002 0.000 2.436 224 L HA 0.009 4.349 4.340 -0.000 0.000 0.265 224 L C 1.647 178.511 176.870 -0.009 0.000 1.168 224 L CA 0.467 55.303 54.840 -0.006 0.000 0.815 224 L CB 1.285 43.339 42.059 -0.009 0.000 1.109 224 L HN 0.743 nan 8.230 nan 0.000 0.462 225 S N 1.709 117.400 115.700 -0.014 0.000 2.492 225 S HA 0.089 4.559 4.470 -0.000 0.000 0.218 225 S C 0.232 174.819 174.600 -0.023 0.000 1.016 225 S CA -0.145 58.043 58.200 -0.019 0.000 0.916 225 S CB 0.263 63.448 63.200 -0.025 0.000 0.791 225 S HN 0.396 nan 8.310 nan 0.000 0.513 226 L N 2.911 124.121 121.223 -0.022 0.000 2.415 226 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 226 L C -0.880 175.975 176.870 -0.024 0.000 0.984 226 L CA -0.773 54.052 54.840 -0.025 0.000 0.853 226 L CB 1.919 43.961 42.059 -0.027 0.000 1.215 226 L HN 0.219 nan 8.230 nan 0.000 0.419 227 V N 0.808 120.703 119.914 -0.032 0.000 2.667 227 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 227 V C 0.203 176.265 176.094 -0.052 0.000 1.048 227 V CA -0.392 61.883 62.300 -0.042 0.000 0.928 227 V CB 1.547 33.337 31.823 -0.056 0.000 1.004 227 V HN 0.687 nan 8.190 nan 0.000 0.444 228 T N 5.472 119.993 114.554 -0.055 0.000 2.776 228 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 228 T C 1.261 175.868 174.700 -0.155 0.000 0.921 228 T CA 0.067 62.126 62.100 -0.068 0.000 1.038 228 T CB 0.304 69.148 68.868 -0.041 0.000 0.910 228 T HN 0.635 nan 8.240 nan 0.000 0.536 229 L N 2.732 123.825 121.223 -0.217 0.000 2.017 229 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 229 L C 0.131 176.475 176.870 -0.876 0.000 1.073 229 L CA 1.473 55.989 54.840 -0.541 0.000 0.745 229 L CB -0.062 41.709 42.059 -0.480 0.000 0.894 229 L HN 0.492 nan 8.230 nan 0.000 0.432 230 F N -2.289 117.644 119.950 -0.029 0.000 2.650 230 F HA 0.635 5.161 4.527 -0.000 0.000 0.320 230 F C -0.083 175.667 175.800 -0.083 0.000 1.091 230 F CA -0.930 57.041 58.000 -0.047 0.000 0.962 230 F CB 1.589 40.557 39.000 -0.053 0.000 1.363 230 F HN -0.305 nan 8.300 nan 0.000 0.482 231 R N 0.352 120.915 120.500 0.106 0.000 2.604 231 R HA 0.725 5.065 4.340 -0.000 0.000 0.270 231 R C -2.246 173.986 176.300 -0.113 0.000 1.052 231 R CA -0.302 55.767 56.100 -0.050 0.000 0.902 231 R CB 1.913 32.192 30.300 -0.035 0.000 1.233 231 R HN 0.877 nan 8.270 nan 0.000 0.455 232 c N 5.221 123.670 118.600 -0.251 0.000 2.547 232 c HA 0.761 5.331 4.570 -0.000 0.000 0.313 232 c C -1.198 172.754 174.090 -0.231 0.000 1.191 232 c CA -0.426 55.736 56.329 -0.279 0.000 1.474 232 c CB 0.906 43.047 42.510 -0.616 0.000 2.081 232 c HN 0.759 nan 8.230 nan 0.000 0.476 233 I N 4.710 125.187 120.570 -0.155 0.000 2.692 233 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 233 I C -1.252 174.787 176.117 -0.130 0.000 1.200 233 I CA -0.423 60.773 61.300 -0.174 0.000 1.036 233 I CB 2.003 39.918 38.000 -0.142 0.000 1.258 233 I HN 0.425 nan 8.210 nan 0.000 0.421 234 Q N 4.471 124.167 119.800 -0.174 0.000 2.285 234 Q HA 0.429 4.769 4.340 -0.000 0.000 0.269 234 Q C -1.050 174.862 176.000 -0.147 0.000 1.030 234 Q CA -0.798 54.941 55.803 -0.107 0.000 0.788 234 Q CB 2.772 31.483 28.738 -0.045 0.000 1.266 234 Q HN 0.503 nan 8.270 nan 0.000 0.438 235 N N 2.444 121.090 118.700 -0.089 0.000 2.416 235 N HA 0.260 5.000 4.740 -0.000 0.000 0.246 235 N C -0.083 175.392 175.510 -0.059 0.000 1.260 235 N CA 0.482 53.487 53.050 -0.075 0.000 0.897 235 N CB 0.645 39.128 38.487 -0.006 0.000 1.110 235 N HN 0.434 nan 8.380 nan 0.000 0.439 236 M N 1.487 121.055 119.600 -0.054 0.000 2.591 236 M HA 0.472 4.952 4.480 -0.000 0.000 0.306 236 M C -2.442 173.863 176.300 0.008 0.000 1.190 236 M CA -1.762 53.526 55.300 -0.021 0.000 0.889 236 M CB 1.650 34.229 32.600 -0.035 0.000 1.728 236 M HN 0.242 nan 8.290 nan 0.000 0.458 237 P HA 0.399 nan 4.420 nan 0.000 0.287 237 P C -0.183 177.130 177.300 0.022 0.000 1.270 237 P CA -0.249 62.864 63.100 0.022 0.000 0.844 237 P CB 1.378 33.090 31.700 0.020 0.000 1.068 238 E N -0.391 119.822 120.200 0.023 0.000 2.265 238 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 238 E C 0.085 176.696 176.600 0.017 0.000 0.996 238 E CA 1.242 57.654 56.400 0.020 0.000 0.832 238 E CB -0.072 29.639 29.700 0.018 0.000 0.756 238 E HN 0.407 nan 8.360 nan 0.000 0.491 239 T N 0.069 114.633 114.554 0.017 0.000 2.786 239 T HA 0.342 4.692 4.350 -0.000 0.000 0.283 239 T C -0.314 174.396 174.700 0.018 0.000 0.992 239 T CA -0.535 61.574 62.100 0.016 0.000 0.954 239 T CB 0.725 69.602 68.868 0.014 0.000 0.934 239 T HN 0.105 nan 8.240 nan 0.000 0.440 240 L N 3.143 124.377 121.223 0.018 0.000 3.601 240 L HA -0.116 4.224 4.340 -0.000 0.000 0.469 240 L C -2.043 174.841 176.870 0.024 0.000 1.294 240 L CA -0.678 54.173 54.840 0.020 0.000 0.829 240 L CB -1.255 40.815 42.059 0.018 0.000 1.628 240 L HN 0.496 nan 8.230 nan 0.000 0.868 241 P HA 0.078 nan 4.420 nan 0.000 0.265 241 P C -0.284 177.041 177.300 0.042 0.000 1.187 241 P CA 0.502 63.623 63.100 0.034 0.000 0.766 241 P CB 0.366 32.087 31.700 0.035 0.000 0.820 242 N N 1.281 120.012 118.700 0.051 0.000 3.506 242 N HA 0.085 4.825 4.740 -0.000 0.000 0.174 242 N C -1.521 174.030 175.510 0.067 0.000 1.488 242 N CA -0.407 52.676 53.050 0.055 0.000 0.834 242 N CB -0.010 38.502 38.487 0.042 0.000 1.677 242 N HN 0.283 nan 8.380 nan 0.000 0.654 243 N N 1.204 119.963 118.700 0.099 0.000 2.399 243 N HA 0.283 5.023 4.740 -0.000 0.000 0.280 243 N C -0.709 174.897 175.510 0.160 0.000 1.008 243 N CA -0.325 52.795 53.050 0.116 0.000 0.894 243 N CB 1.847 40.399 38.487 0.108 0.000 1.273 243 N HN 0.368 nan 8.380 nan 0.000 0.486 244 S N 0.250 116.024 115.700 0.123 0.000 2.554 244 S HA 0.500 4.970 4.470 -0.000 0.000 0.278 244 S C -0.014 174.692 174.600 0.177 0.000 1.242 244 S CA -0.681 57.590 58.200 0.118 0.000 1.051 244 S CB 1.253 64.505 63.200 0.087 0.000 0.986 244 S HN 0.565 nan 8.310 nan 0.000 0.502 245 c N 4.440 123.179 118.600 0.231 0.000 2.381 245 c HA 0.655 5.225 4.570 -0.000 0.000 0.328 245 c C -1.049 173.202 174.090 0.269 0.000 1.190 245 c CA -0.697 55.783 56.329 0.252 0.000 1.369 245 c CB -0.465 42.221 42.510 0.293 0.000 2.029 245 c HN 0.957 nan 8.230 nan 0.000 0.448 246 Y N 4.427 124.784 120.300 0.095 0.000 2.420 246 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 246 Y C 0.029 175.967 175.900 0.063 0.000 1.094 246 Y CA 0.235 58.380 58.100 0.074 0.000 1.126 246 Y CB 1.581 40.082 38.460 0.068 0.000 1.217 246 Y HN 0.733 nan 8.280 nan 0.000 0.462 247 S N 3.668 119.139 115.700 -0.383 0.000 2.537 247 S HA 0.924 5.394 4.470 -0.000 0.000 0.270 247 S C -1.713 172.565 174.600 -0.537 0.000 1.142 247 S CA 0.101 58.139 58.200 -0.268 0.000 0.870 247 S CB 1.021 64.124 63.200 -0.162 0.000 1.112 247 S HN 1.362 nan 8.310 nan 0.000 0.466 248 A N 1.555 124.132 122.820 -0.406 0.000 2.581 248 A HA 1.021 5.340 4.320 -0.000 0.000 0.290 248 A C -0.078 177.043 177.584 -0.772 0.000 1.119 248 A CA -0.215 51.476 52.037 -0.576 0.000 0.670 248 A CB 0.788 19.620 19.000 -0.279 0.000 1.280 248 A HN 2.017 nan 8.150 nan 0.000 0.425 249 G N -0.997 107.284 108.800 -0.866 0.000 2.349 249 G HA2 0.540 4.500 3.960 -0.000 0.000 0.294 249 G HA3 0.540 4.500 3.960 -0.000 0.000 0.294 249 G C -1.421 173.520 174.900 0.069 0.000 1.380 249 G CA -0.533 44.272 45.100 -0.492 0.000 0.811 249 G HN 0.832 nan 8.290 nan 0.000 0.519 250 I N 0.394 121.202 120.570 0.396 0.000 2.566 250 I HA 0.679 4.848 4.170 -0.000 0.000 0.303 250 I C 0.491 176.869 176.117 0.435 0.000 0.983 250 I CA -0.748 60.807 61.300 0.426 0.000 1.235 250 I CB 1.842 40.072 38.000 0.383 0.000 1.386 250 I HN 0.804 nan 8.210 nan 0.000 0.494 251 A N 4.705 127.732 122.820 0.344 0.000 2.517 251 A HA 0.457 4.777 4.320 -0.000 0.000 0.297 251 A C -0.987 176.674 177.584 0.128 0.000 1.050 251 A CA -0.849 51.316 52.037 0.213 0.000 0.694 251 A CB 1.331 20.447 19.000 0.194 0.000 1.277 251 A HN 0.629 nan 8.150 nan 0.000 0.400 252 K N 1.991 122.372 120.400 -0.032 0.000 2.349 252 K HA 0.515 4.835 4.320 -0.000 0.000 0.288 252 K C -1.029 175.550 176.600 -0.036 0.000 1.058 252 K CA 0.199 56.375 56.287 -0.186 0.000 0.953 252 K CB 0.524 32.846 32.500 -0.297 0.000 0.997 252 K HN 0.590 nan 8.250 nan 0.000 0.477 253 L N 2.511 123.771 121.223 0.063 0.000 2.381 253 L HA 0.422 4.762 4.340 -0.000 0.000 0.268 253 L C -0.106 176.814 176.870 0.084 0.000 0.997 253 L CA -0.889 53.975 54.840 0.041 0.000 0.818 253 L CB 2.153 44.155 42.059 -0.095 0.000 1.310 253 L HN 0.537 nan 8.230 nan 0.000 0.416 254 E N 0.657 120.879 120.200 0.035 0.000 2.232 254 E HA 0.211 4.561 4.350 -0.000 0.000 0.264 254 E C -0.835 175.791 176.600 0.043 0.000 0.973 254 E CA -0.801 55.632 56.400 0.056 0.000 0.849 254 E CB 1.893 31.623 29.700 0.049 0.000 1.198 254 E HN 0.494 nan 8.360 nan 0.000 0.407 255 E N 0.477 120.713 120.200 0.059 0.000 2.415 255 E HA 0.061 4.411 4.350 -0.000 0.000 0.260 255 E C 0.324 176.936 176.600 0.019 0.000 1.016 255 E CA 0.851 57.277 56.400 0.042 0.000 0.924 255 E CB -0.104 29.627 29.700 0.051 0.000 0.961 255 E HN 0.723 nan 8.360 nan 0.000 0.459 256 G N 4.128 112.925 108.800 -0.006 0.000 2.192 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 256 G C -0.088 174.791 174.900 -0.035 0.000 0.999 256 G CA -0.040 45.050 45.100 -0.018 0.000 0.659 256 G HN 0.635 nan 8.290 nan 0.000 0.503 257 D N 0.867 121.239 120.400 -0.048 0.000 2.360 257 D HA 0.515 5.155 4.640 -0.000 0.000 0.242 257 D C 0.285 176.528 176.300 -0.094 0.000 1.184 257 D CA 0.455 54.413 54.000 -0.069 0.000 0.930 257 D CB 0.921 41.668 40.800 -0.089 0.000 1.161 257 D HN 0.438 nan 8.370 nan 0.000 0.447 258 E N 0.484 120.633 120.200 -0.084 0.000 2.274 258 E HA 0.335 4.685 4.350 -0.000 0.000 0.269 258 E C -0.789 175.779 176.600 -0.054 0.000 0.891 258 E CA -0.474 55.877 56.400 -0.082 0.000 0.784 258 E CB 1.748 31.412 29.700 -0.060 0.000 1.225 258 E HN 0.196 nan 8.360 nan 0.000 0.412 259 L N 3.252 124.441 121.223 -0.057 0.000 2.325 259 L HA 0.467 4.807 4.340 -0.000 0.000 0.279 259 L C -0.183 176.815 176.870 0.212 0.000 1.054 259 L CA -0.631 54.247 54.840 0.063 0.000 0.804 259 L CB 1.100 43.180 42.059 0.035 0.000 1.200 259 L HN 0.535 nan 8.230 nan 0.000 0.436 260 Q N 2.664 122.637 119.800 0.289 0.000 2.345 260 Q HA 0.611 4.951 4.340 -0.000 0.000 0.275 260 Q C -1.334 174.748 176.000 0.135 0.000 1.063 260 Q CA -0.839 55.172 55.803 0.347 0.000 0.819 260 Q CB 2.836 31.729 28.738 0.258 0.000 1.356 260 Q HN 0.557 nan 8.270 nan 0.000 0.418 261 L N 1.875 123.093 121.223 -0.009 0.000 2.275 261 L HA 0.856 5.196 4.340 -0.000 0.000 0.288 261 L C -1.219 175.665 176.870 0.024 0.000 1.046 261 L CA -0.421 54.270 54.840 -0.249 0.000 0.805 261 L CB 1.045 42.789 42.059 -0.526 0.000 1.193 261 L HN 0.905 nan 8.230 nan 0.000 0.426 262 A N 6.536 129.302 122.820 -0.090 0.000 2.343 262 A HA 0.651 4.971 4.320 -0.000 0.000 0.308 262 A C -0.836 176.664 177.584 -0.140 0.000 1.092 262 A CA -0.540 51.261 52.037 -0.393 0.000 0.751 262 A CB 0.929 19.690 19.000 -0.398 0.000 1.203 262 A HN 0.706 nan 8.150 nan 0.000 0.452 263 I N 3.849 124.306 120.570 -0.189 0.000 2.304 263 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 263 I C -1.947 174.127 176.117 -0.070 0.000 1.018 263 I CA -1.993 59.289 61.300 -0.028 0.000 1.260 263 I CB 2.135 40.146 38.000 0.019 0.000 1.390 263 I HN 0.393 nan 8.210 nan 0.000 0.475 264 P HA 0.169 nan 4.420 nan 0.000 0.228 264 P C -0.656 176.432 177.300 -0.353 0.000 1.748 264 P CA 0.077 62.916 63.100 -0.434 0.000 0.909 264 P CB -0.096 31.393 31.700 -0.352 0.000 1.882 265 R N 0.181 120.538 120.500 -0.239 0.000 2.795 265 R HA 0.360 4.700 4.340 -0.000 0.000 0.275 265 R C -0.174 176.055 176.300 -0.118 0.000 0.981 265 R CA -0.871 55.126 56.100 -0.173 0.000 0.917 265 R CB 1.861 32.082 30.300 -0.130 0.000 1.202 265 R HN 0.164 nan 8.270 nan 0.000 0.469 266 E N 1.973 122.120 120.200 -0.089 0.000 2.316 266 E HA -0.008 4.341 4.350 -0.000 0.000 0.275 266 E C -0.084 176.500 176.600 -0.026 0.000 1.029 266 E CA -0.009 56.365 56.400 -0.044 0.000 0.871 266 E CB 0.418 30.098 29.700 -0.034 0.000 1.022 266 E HN 0.411 nan 8.360 nan 0.000 0.418 267 N N 1.557 120.251 118.700 -0.009 0.000 2.696 267 N HA -0.217 4.523 4.740 -0.000 0.000 0.256 267 N C -1.178 174.329 175.510 -0.004 0.000 1.031 267 N CA 0.411 53.459 53.050 -0.003 0.000 0.730 267 N CB -0.496 37.990 38.487 -0.002 0.000 0.894 267 N HN 0.538 nan 8.380 nan 0.000 0.544 268 A N 1.438 124.256 122.820 -0.003 0.000 2.488 268 A HA 0.137 4.456 4.320 -0.000 0.000 0.249 268 A C 0.663 178.261 177.584 0.024 0.000 1.083 268 A CA 0.146 52.194 52.037 0.018 0.000 0.768 268 A CB 0.410 19.435 19.000 0.041 0.000 1.017 268 A HN 0.312 nan 8.150 nan 0.000 0.496 269 Q N 2.185 122.009 119.800 0.041 0.000 2.472 269 Q HA 0.365 4.705 4.340 -0.000 0.000 0.227 269 Q C 0.071 176.098 176.000 0.046 0.000 1.156 269 Q CA 0.283 56.105 55.803 0.031 0.000 0.924 269 Q CB -0.001 28.755 28.738 0.029 0.000 1.354 269 Q HN 0.744 nan 8.270 nan 0.000 0.525 270 I N -2.256 118.309 120.570 -0.008 0.000 3.237 270 I HA 0.723 4.892 4.170 -0.000 0.000 0.308 270 I C -0.149 175.923 176.117 -0.075 0.000 1.093 270 I CA -1.158 60.096 61.300 -0.078 0.000 1.001 270 I CB 2.181 40.079 38.000 -0.171 0.000 1.245 270 I HN 0.174 nan 8.210 nan 0.000 0.485 271 S N 1.560 117.200 115.700 -0.099 0.000 2.454 271 S HA 0.555 5.025 4.470 -0.000 0.000 0.306 271 S C -0.017 174.541 174.600 -0.069 0.000 1.100 271 S CA -0.808 57.356 58.200 -0.060 0.000 1.087 271 S CB 1.134 64.314 63.200 -0.034 0.000 1.019 271 S HN 0.665 nan 8.310 nan 0.000 0.480 272 L N 2.945 124.138 121.223 -0.049 0.000 2.741 272 L HA 0.329 4.668 4.340 -0.000 0.000 0.237 272 L C -0.082 176.792 176.870 0.007 0.000 1.178 272 L CA -0.309 54.501 54.840 -0.050 0.000 0.973 272 L CB -0.163 41.856 42.059 -0.068 0.000 1.255 272 L HN 0.567 nan 8.230 nan 0.000 0.498 273 D N 0.873 121.290 120.400 0.028 0.000 2.414 273 D HA 0.025 4.664 4.640 -0.000 0.000 0.242 273 D C 1.250 177.620 176.300 0.116 0.000 1.129 273 D CA 0.398 54.435 54.000 0.062 0.000 0.885 273 D CB 1.902 42.737 40.800 0.058 0.000 1.198 273 D HN 0.163 nan 8.370 nan 0.000 0.437 274 G N 1.461 110.338 108.800 0.127 0.000 2.598 274 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 274 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 274 G C 0.845 175.866 174.900 0.203 0.000 1.131 274 G CA 0.228 45.435 45.100 0.179 0.000 0.785 274 G HN 0.499 nan 8.290 nan 0.000 0.539 275 D N -0.576 119.925 120.400 0.168 0.000 2.339 275 D HA 0.096 4.736 4.640 -0.000 0.000 0.217 275 D C 1.487 177.974 176.300 0.312 0.000 1.050 275 D CA -0.022 54.071 54.000 0.155 0.000 0.856 275 D CB 0.454 41.308 40.800 0.090 0.000 0.922 275 D HN 0.184 nan 8.370 nan 0.000 0.518 276 V N -0.673 119.454 119.914 0.355 0.000 3.408 276 V HA 0.157 4.277 4.120 -0.000 0.000 0.263 276 V C -0.181 176.024 176.094 0.185 0.000 1.503 276 V CA 0.688 63.158 62.300 0.284 0.000 1.046 276 V CB 1.097 33.000 31.823 0.134 0.000 0.851 276 V HN 0.124 nan 8.190 nan 0.000 0.435 277 T N 2.785 117.488 114.554 0.248 0.000 2.930 277 T HA 0.621 4.971 4.350 -0.000 0.000 0.313 277 T C -0.897 174.056 174.700 0.422 0.000 1.019 277 T CA -0.199 61.965 62.100 0.108 0.000 1.004 277 T CB 0.607 69.482 68.868 0.010 0.000 0.987 277 T HN 0.278 nan 8.240 nan 0.000 0.456 278 F N 1.053 121.173 119.950 0.284 0.000 2.726 278 F HA 0.955 5.481 4.527 -0.000 0.000 0.324 278 F C -1.651 174.202 175.800 0.090 0.000 1.140 278 F CA -2.014 56.137 58.000 0.252 0.000 0.964 278 F CB 1.381 40.516 39.000 0.224 0.000 1.399 278 F HN 0.340 nan 8.300 nan 0.000 0.491 279 F N 0.405 120.240 119.950 -0.192 0.000 2.688 279 F HA 0.654 5.181 4.527 -0.000 0.000 0.332 279 F C -0.890 174.483 175.800 -0.712 0.000 1.131 279 F CA -0.878 56.763 58.000 -0.599 0.000 1.113 279 F CB 1.437 39.821 39.000 -1.026 0.000 1.359 279 F HN 1.052 nan 8.300 nan 0.000 0.551 280 G N 2.262 110.454 108.800 -1.012 0.000 2.649 280 G HA2 0.933 4.893 3.960 -0.000 0.000 0.290 280 G HA3 0.933 4.893 3.960 -0.000 0.000 0.290 280 G C -2.310 171.947 174.900 -1.073 0.000 1.426 280 G CA -0.379 43.986 45.100 -1.225 0.000 0.794 280 G HN 1.419 nan 8.290 nan 0.000 0.483 281 A N -0.325 122.203 122.820 -0.487 0.000 2.491 281 A HA 0.700 5.020 4.320 -0.000 0.000 0.293 281 A C -1.531 176.168 177.584 0.192 0.000 1.047 281 A CA -0.395 51.574 52.037 -0.113 0.000 0.735 281 A CB 1.429 20.301 19.000 -0.213 0.000 1.281 281 A HN 1.702 nan 8.150 nan 0.000 0.398 282 L N 1.659 123.125 121.223 0.405 0.000 2.365 282 L HA 0.753 5.093 4.340 -0.000 0.000 0.273 282 L C -0.354 176.706 176.870 0.316 0.000 1.000 282 L CA -0.626 54.447 54.840 0.389 0.000 0.819 282 L CB 1.728 44.064 42.059 0.462 0.000 1.284 282 L HN 0.702 nan 8.230 nan 0.000 0.418 283 K N 5.315 125.784 120.400 0.115 0.000 2.253 283 K HA 0.456 4.776 4.320 -0.000 0.000 0.277 283 K C -0.833 175.708 176.600 -0.098 0.000 1.053 283 K CA -0.560 55.593 56.287 -0.223 0.000 0.892 283 K CB 0.671 32.949 32.500 -0.370 0.000 1.102 283 K HN 0.657 nan 8.250 nan 0.000 0.469 284 L N 4.952 126.131 121.223 -0.073 0.000 2.485 284 L HA 0.004 4.343 4.340 -0.000 0.000 0.275 284 L C 1.036 177.868 176.870 -0.062 0.000 1.207 284 L CA -0.326 54.499 54.840 -0.025 0.000 0.855 284 L CB 0.037 42.108 42.059 0.019 0.000 1.114 284 L HN 0.549 nan 8.230 nan 0.000 0.485 285 L N 0.000 121.195 121.223 -0.046 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 285 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502