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 1ayy_1_D DATA FIRST_RESID 152 DATA SEQUENCE TIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETPG FALK 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 152 T HA 0.000 nan 4.350 nan 0.000 0.228 152 T C 0.000 174.723 174.700 0.039 0.000 1.109 152 T CA 0.000 62.109 62.100 0.016 0.000 1.349 152 T CB 0.000 68.873 68.868 0.009 0.000 0.612 153 I N 1.827 122.422 120.570 0.041 0.000 2.534 153 I HA 0.732 4.912 4.170 0.017 0.000 0.288 153 I C -0.380 175.773 176.117 0.061 0.000 1.077 153 I CA -0.415 60.920 61.300 0.057 0.000 1.051 153 I CB 1.286 39.312 38.000 0.043 0.000 1.234 153 I HN 0.830 nan 8.210 nan 0.000 0.425 154 G N 7.574 116.424 108.800 0.084 0.000 2.461 154 G HA2 0.661 4.631 3.960 0.017 0.000 0.323 154 G HA3 0.661 4.631 3.960 0.017 0.000 0.323 154 G C -1.391 173.560 174.900 0.085 0.000 1.229 154 G CA -0.635 44.514 45.100 0.081 0.000 0.941 154 G HN 0.620 nan 8.290 nan 0.000 0.477 155 M N 3.101 122.741 119.600 0.066 0.000 2.324 155 M HA 0.657 5.147 4.480 0.017 0.000 0.288 155 M C -1.542 174.786 176.300 0.047 0.000 1.097 155 M CA -0.964 54.372 55.300 0.060 0.000 0.928 155 M CB 2.098 34.724 32.600 0.044 0.000 1.648 155 M HN 0.564 nan 8.290 nan 0.000 0.460 156 I N 1.718 122.317 120.570 0.048 0.000 2.608 156 I HA 1.027 5.207 4.170 0.017 0.000 0.295 156 I C -1.191 174.942 176.117 0.026 0.000 1.049 156 I CA -0.760 60.560 61.300 0.034 0.000 1.063 156 I CB 2.022 40.049 38.000 0.045 0.000 1.248 156 I HN 0.780 nan 8.210 nan 0.000 0.424 157 A N 4.915 127.743 122.820 0.014 0.000 2.539 157 A HA 0.843 5.173 4.320 0.017 0.000 0.296 157 A C -1.878 175.710 177.584 0.006 0.000 1.073 157 A CA -0.587 51.456 52.037 0.009 0.000 0.700 157 A CB 2.100 21.099 19.000 -0.002 0.000 1.296 157 A HN 0.751 nan 8.150 nan 0.000 0.405 158 L N 2.186 123.415 121.223 0.010 0.000 2.342 158 L HA 0.573 4.923 4.340 0.017 0.000 0.276 158 L C -0.541 176.331 176.870 0.004 0.000 0.997 158 L CA -0.358 54.489 54.840 0.012 0.000 0.838 158 L CB 1.199 43.275 42.059 0.028 0.000 1.224 158 L HN 0.858 nan 8.230 nan 0.000 0.416 159 D N 3.486 123.885 120.400 -0.002 0.000 2.433 159 D HA 0.324 4.974 4.640 0.017 0.000 0.255 159 D C 1.097 177.396 176.300 -0.002 0.000 1.226 159 D CA 0.078 54.074 54.000 -0.007 0.000 1.015 159 D CB 0.709 41.503 40.800 -0.011 0.000 1.091 159 D HN 0.506 nan 8.370 nan 0.000 0.527 160 A N -0.848 121.969 122.820 -0.005 0.000 2.125 160 A HA -0.195 4.135 4.320 0.017 0.000 0.219 160 A C 1.886 179.470 177.584 0.001 0.000 1.156 160 A CA 1.262 53.298 52.037 -0.001 0.000 0.671 160 A CB -0.777 18.220 19.000 -0.004 0.000 0.794 160 A HN 0.602 nan 8.150 nan 0.000 0.459 161 Q N -1.807 117.993 119.800 -0.002 0.000 2.425 161 Q HA 0.261 4.611 4.340 0.017 0.000 0.204 161 Q C 1.104 177.105 176.000 0.001 0.000 0.933 161 Q CA 0.392 56.194 55.803 -0.001 0.000 0.939 161 Q CB 0.177 28.912 28.738 -0.004 0.000 1.044 161 Q HN 0.845 nan 8.270 nan 0.000 0.513 162 G N 1.199 110.001 108.800 0.003 0.000 2.136 162 G HA2 -0.271 3.700 3.960 0.017 0.000 0.242 162 G HA3 -0.271 3.700 3.960 0.017 0.000 0.242 162 G C -0.371 174.530 174.900 0.002 0.000 0.989 162 G CA 0.041 45.144 45.100 0.006 0.000 0.682 162 G HN 0.363 nan 8.290 nan 0.000 0.522 163 N N -0.706 117.993 118.700 -0.003 0.000 2.492 163 N HA 0.728 5.478 4.740 0.017 0.000 0.289 163 N C 0.153 175.657 175.510 -0.011 0.000 1.133 163 N CA -0.606 52.438 53.050 -0.009 0.000 0.961 163 N CB 1.174 39.654 38.487 -0.012 0.000 1.186 163 N HN 0.220 nan 8.380 nan 0.000 0.493 164 L N 0.564 121.776 121.223 -0.019 0.000 2.322 164 L HA 0.666 5.017 4.340 0.017 0.000 0.269 164 L C -0.200 176.650 176.870 -0.034 0.000 1.012 164 L CA -0.426 54.401 54.840 -0.023 0.000 0.815 164 L CB 1.792 43.833 42.059 -0.030 0.000 1.295 164 L HN 0.488 nan 8.230 nan 0.000 0.438 165 S N -0.700 114.982 115.700 -0.031 0.000 2.565 165 S HA 0.747 5.227 4.470 0.017 0.000 0.274 165 S C -0.922 173.665 174.600 -0.022 0.000 1.144 165 S CA -0.586 57.593 58.200 -0.034 0.000 0.849 165 S CB 2.066 65.251 63.200 -0.025 0.000 1.103 165 S HN 0.910 nan 8.310 nan 0.000 0.455 166 G N 0.140 108.926 108.800 -0.023 0.000 2.696 166 G HA2 0.822 4.792 3.960 0.017 0.000 0.295 166 G HA3 0.822 4.792 3.960 0.017 0.000 0.295 166 G C -1.568 173.335 174.900 0.004 0.000 1.398 166 G CA -0.198 44.900 45.100 -0.003 0.000 0.920 166 G HN 0.999 nan 8.290 nan 0.000 0.492 167 A N -0.717 122.114 122.820 0.017 0.000 2.475 167 A HA 0.797 5.127 4.320 0.017 0.000 0.301 167 A C -1.055 176.548 177.584 0.031 0.000 1.059 167 A CA -0.658 51.391 52.037 0.019 0.000 0.710 167 A CB 1.780 20.789 19.000 0.015 0.000 1.288 167 A HN 1.760 nan 8.150 nan 0.000 0.408 168 C N 1.126 120.444 119.300 0.030 0.000 2.716 168 C HA 0.842 5.312 4.460 0.017 0.000 0.366 168 C C -0.486 174.520 174.990 0.027 0.000 1.073 168 C CA 0.272 59.312 59.018 0.036 0.000 1.260 168 C CB 0.518 28.285 27.740 0.045 0.000 1.755 168 C HN 1.233 nan 8.230 nan 0.000 0.475 169 T N 3.449 118.017 114.554 0.024 0.000 2.952 169 T HA 0.778 5.138 4.350 0.017 0.000 0.305 169 T C -0.831 173.877 174.700 0.013 0.000 1.064 169 T CA -0.001 62.109 62.100 0.016 0.000 1.008 169 T CB 1.844 70.720 68.868 0.013 0.000 1.078 169 T HN 0.955 nan 8.240 nan 0.000 0.459 170 T N 0.791 115.350 114.554 0.007 0.000 2.762 170 T HA 0.574 4.934 4.350 0.017 0.000 0.301 170 T C 0.603 175.300 174.700 -0.006 0.000 1.299 170 T CA 0.147 62.247 62.100 -0.000 0.000 1.005 170 T CB 1.200 70.067 68.868 -0.002 0.000 1.377 170 T HN 0.707 nan 8.240 nan 0.000 0.504 171 S N 0.111 115.801 115.700 -0.016 0.000 2.539 171 S HA 0.582 5.062 4.470 0.017 0.000 0.221 171 S C 1.262 175.844 174.600 -0.030 0.000 0.987 171 S CA 0.480 58.668 58.200 -0.021 0.000 0.929 171 S CB -0.196 62.987 63.200 -0.028 0.000 0.832 171 S HN 1.839 nan 8.310 nan 0.000 0.492 172 G N 2.252 111.034 108.800 -0.030 0.000 2.681 172 G HA2 -0.235 3.736 3.960 0.017 0.000 0.220 172 G HA3 -0.235 3.736 3.960 0.017 0.000 0.220 172 G C -0.324 174.544 174.900 -0.053 0.000 1.353 172 G CA -0.296 44.784 45.100 -0.032 0.000 0.872 172 G HN 0.660 nan 8.290 nan 0.000 0.557 173 M N 1.189 120.762 119.600 -0.045 0.000 2.217 173 M HA 0.554 5.044 4.480 0.017 0.000 0.352 173 M C 1.012 177.245 176.300 -0.111 0.000 1.376 173 M CA 0.102 55.367 55.300 -0.058 0.000 1.107 173 M CB 0.365 32.957 32.600 -0.013 0.000 1.723 173 M HN 1.877 nan 8.290 nan 0.000 0.461 174 A N 5.120 127.811 122.820 -0.214 0.000 2.540 174 A HA 0.145 4.475 4.320 0.017 0.000 0.239 174 A C -0.325 177.012 177.584 -0.412 0.000 1.061 174 A CA -0.035 51.700 52.037 -0.504 0.000 0.758 174 A CB -0.501 18.038 19.000 -0.770 0.000 0.991 174 A HN 1.021 nan 8.150 nan 0.000 0.502 175 Y N -0.621 119.693 120.300 0.024 0.000 3.589 175 Y HA -0.252 4.307 4.550 0.015 0.000 0.218 175 Y C 1.040 176.958 175.900 0.030 0.000 1.234 175 Y CA 0.881 58.997 58.100 0.027 0.000 1.576 175 Y CB -2.444 36.029 38.460 0.021 0.000 1.487 175 Y HN 0.878 nan 8.280 nan 0.000 0.616 176 K N -0.086 120.372 120.400 0.098 0.000 2.120 176 K HA 0.452 4.782 4.320 0.017 0.000 0.245 176 K C 0.542 177.196 176.600 0.091 0.000 1.024 176 K CA -0.710 55.622 56.287 0.075 0.000 0.906 176 K CB 0.814 33.333 32.500 0.032 0.000 1.051 176 K HN 0.302 nan 8.250 nan 0.000 0.491 177 M N 1.496 121.139 119.600 0.072 0.000 2.240 177 M HA -0.028 4.462 4.480 0.017 0.000 0.317 177 M C 0.814 177.171 176.300 0.095 0.000 1.087 177 M CA 0.153 55.502 55.300 0.082 0.000 1.176 177 M CB 0.143 32.777 32.600 0.056 0.000 1.439 177 M HN 0.562 nan 8.290 nan 0.000 0.452 178 H N 0.772 119.860 119.070 0.030 0.000 2.848 178 H HA 0.167 4.725 4.556 0.004 0.000 0.317 178 H C 0.780 176.120 175.328 0.019 0.000 1.046 178 H CA 1.367 57.430 56.048 0.025 0.000 1.470 178 H CB 0.416 30.192 29.762 0.023 0.000 1.483 178 H HN 0.898 nan 8.280 nan 0.000 0.548 179 G N 4.771 113.271 108.800 -0.501 0.000 2.159 179 G HA2 -0.233 3.737 3.960 0.017 0.000 0.227 179 G HA3 -0.233 3.737 3.960 0.017 0.000 0.227 179 G C 0.457 175.265 174.900 -0.153 0.000 0.986 179 G CA 0.017 44.894 45.100 -0.373 0.000 0.651 179 G HN 0.702 nan 8.290 nan 0.000 0.523 180 R N 0.668 121.111 120.500 -0.095 0.000 2.438 180 R HA 0.504 4.854 4.340 0.017 0.000 0.287 180 R C -0.597 175.680 176.300 -0.038 0.000 1.077 180 R CA 0.124 56.199 56.100 -0.042 0.000 1.034 180 R CB 0.906 31.199 30.300 -0.012 0.000 0.993 180 R HN 0.222 nan 8.270 nan 0.000 0.459 181 V N 4.109 124.008 119.914 -0.025 0.000 2.540 181 V HA 0.466 4.596 4.120 0.017 0.000 0.302 181 V C 0.920 177.012 176.094 -0.004 0.000 1.035 181 V CA -0.571 61.719 62.300 -0.017 0.000 0.873 181 V CB 1.692 33.504 31.823 -0.017 0.000 0.992 181 V HN 0.986 nan 8.190 nan 0.000 0.428 182 G N 2.080 110.880 108.800 -0.000 0.000 2.630 182 G HA2 0.283 4.253 3.960 0.017 0.000 0.223 182 G HA3 0.283 4.253 3.960 0.017 0.000 0.223 182 G C 0.550 175.459 174.900 0.014 0.000 1.434 182 G CA 0.454 45.559 45.100 0.008 0.000 1.057 182 G HN 0.708 nan 8.290 nan 0.000 0.570 183 D N -1.001 119.411 120.400 0.020 0.000 2.240 183 D HA -0.035 4.615 4.640 0.017 0.000 0.206 183 D C 2.251 178.573 176.300 0.037 0.000 0.963 183 D CA 0.956 54.975 54.000 0.032 0.000 0.863 183 D CB -0.514 40.310 40.800 0.040 0.000 0.973 183 D HN 0.212 nan 8.370 nan 0.000 0.501 184 S N 1.625 117.341 115.700 0.028 0.000 2.393 184 S HA -0.133 4.347 4.470 0.017 0.000 0.234 184 S C -0.717 173.903 174.600 0.034 0.000 1.064 184 S CA 2.021 60.239 58.200 0.030 0.000 1.088 184 S CB -1.057 62.154 63.200 0.019 0.000 0.939 184 S HN 0.441 nan 8.310 nan 0.000 0.448 185 P HA 0.271 nan 4.420 nan 0.000 0.255 185 P C -0.001 177.318 177.300 0.031 0.000 1.248 185 P CA 0.295 63.410 63.100 0.024 0.000 0.807 185 P CB -0.100 31.608 31.700 0.014 0.000 1.150 186 I N 1.778 122.370 120.570 0.037 0.000 2.325 186 I HA 0.142 4.322 4.170 0.017 0.000 0.291 186 I C 0.732 176.888 176.117 0.065 0.000 1.019 186 I CA -0.971 60.353 61.300 0.039 0.000 1.302 186 I CB 0.839 38.857 38.000 0.031 0.000 1.401 186 I HN -0.242 nan 8.210 nan 0.000 0.485 187 I N 6.169 126.782 120.570 0.071 0.000 2.587 187 I HA 0.082 4.262 4.170 0.017 0.000 0.284 187 I C 1.370 177.562 176.117 0.126 0.000 1.134 187 I CA 0.802 62.180 61.300 0.131 0.000 1.410 187 I CB -0.119 37.960 38.000 0.132 0.000 1.392 187 I HN 0.998 nan 8.210 nan 0.000 0.545 188 G N 4.676 113.602 108.800 0.210 0.000 2.194 188 G HA2 -0.219 3.751 3.960 0.017 0.000 0.236 188 G HA3 -0.219 3.751 3.960 0.017 0.000 0.236 188 G C 0.670 175.617 174.900 0.078 0.000 0.987 188 G CA 0.547 45.690 45.100 0.071 0.000 0.635 188 G HN 0.800 nan 8.290 nan 0.000 0.520 189 A N -0.036 122.846 122.820 0.103 0.000 2.182 189 A HA 0.697 5.028 4.320 0.017 0.000 0.222 189 A C 2.456 180.129 177.584 0.149 0.000 1.904 189 A CA 1.401 53.504 52.037 0.109 0.000 0.808 189 A CB -0.861 18.182 19.000 0.071 0.000 1.404 189 A HN 1.391 nan 8.150 nan 0.000 0.587 190 G N -1.141 107.728 108.800 0.116 0.000 2.511 190 G HA2 0.356 4.326 3.960 0.017 0.000 0.217 190 G HA3 0.356 4.326 3.960 0.017 0.000 0.217 190 G C 0.203 175.185 174.900 0.136 0.000 1.133 190 G CA 1.412 46.578 45.100 0.110 0.000 0.792 190 G HN 0.827 nan 8.290 nan 0.000 0.539 191 L N -2.077 119.237 121.223 0.152 0.000 2.612 191 L HA 0.783 5.133 4.340 0.017 0.000 0.256 191 L C -2.354 174.664 176.870 0.246 0.000 0.949 191 L CA -1.093 53.846 54.840 0.165 0.000 0.867 191 L CB 2.178 44.300 42.059 0.104 0.000 1.417 191 L HN -0.023 nan 8.230 nan 0.000 0.414 192 F N 4.050 124.035 119.950 0.057 0.000 2.615 192 F HA 0.805 5.341 4.527 0.016 0.000 0.312 192 F C -1.820 174.008 175.800 0.046 0.000 1.119 192 F CA -0.497 57.540 58.000 0.062 0.000 0.979 192 F CB 1.976 41.038 39.000 0.103 0.000 1.266 192 F HN 0.312 nan 8.300 nan 0.000 0.444 193 V N 4.805 124.210 119.914 -0.849 0.000 2.638 193 V HA 0.455 4.585 4.120 0.017 0.000 0.306 193 V C -1.542 174.115 176.094 -0.728 0.000 1.052 193 V CA -0.717 61.247 62.300 -0.559 0.000 0.885 193 V CB 1.956 33.614 31.823 -0.275 0.000 0.999 193 V HN 0.701 nan 8.190 nan 0.000 0.424 194 D N 3.133 123.310 120.400 -0.372 0.000 2.476 194 D HA 0.221 4.871 4.640 0.017 0.000 0.251 194 D C 0.270 176.519 176.300 -0.085 0.000 1.291 194 D CA -0.410 53.472 54.000 -0.197 0.000 0.939 194 D CB 1.613 42.404 40.800 -0.014 0.000 1.221 194 D HN 0.496 nan 8.370 nan 0.000 0.567 195 N N 1.929 120.584 118.700 -0.074 0.000 2.666 195 N HA -0.103 4.647 4.740 0.017 0.000 0.194 195 N C 0.821 176.321 175.510 -0.017 0.000 1.220 195 N CA 0.830 53.855 53.050 -0.040 0.000 0.928 195 N CB 0.373 38.838 38.487 -0.037 0.000 0.997 195 N HN 0.404 nan 8.380 nan 0.000 0.447 196 E N -1.215 118.980 120.200 -0.008 0.000 2.434 196 E HA 0.201 4.561 4.350 0.017 0.000 0.207 196 E C 1.122 177.728 176.600 0.010 0.000 0.929 196 E CA 0.299 56.702 56.400 0.005 0.000 1.001 196 E CB 0.707 30.416 29.700 0.014 0.000 1.016 196 E HN 0.434 nan 8.360 nan 0.000 0.502 197 I N -1.174 119.404 120.570 0.014 0.000 3.518 197 I HA 0.335 4.515 4.170 0.017 0.000 0.260 197 I C 1.202 177.328 176.117 0.016 0.000 1.148 197 I CA 0.473 61.784 61.300 0.018 0.000 1.440 197 I CB 0.759 38.779 38.000 0.034 0.000 1.485 197 I HN 0.042 nan 8.210 nan 0.000 0.456 198 G N 0.370 109.180 108.800 0.015 0.000 2.344 198 G HA2 0.628 4.598 3.960 0.017 0.000 0.282 198 G HA3 0.628 4.598 3.960 0.017 0.000 0.282 198 G C -2.087 172.819 174.900 0.009 0.000 1.281 198 G CA -0.000 45.109 45.100 0.015 0.000 0.877 198 G HN 0.442 nan 8.290 nan 0.000 0.494 199 A N -1.442 121.392 122.820 0.024 0.000 2.566 199 A HA 1.160 5.490 4.320 0.017 0.000 0.292 199 A C -0.272 177.349 177.584 0.061 0.000 1.112 199 A CA 0.334 52.387 52.037 0.027 0.000 0.707 199 A CB 1.473 20.471 19.000 -0.002 0.000 1.302 199 A HN 2.633 nan 8.150 nan 0.000 0.409 200 A N -0.358 122.514 122.820 0.086 0.000 2.604 200 A HA 0.840 5.170 4.320 0.017 0.000 0.295 200 A C -0.677 176.989 177.584 0.137 0.000 1.067 200 A CA 0.149 52.246 52.037 0.099 0.000 0.683 200 A CB 1.370 20.402 19.000 0.054 0.000 1.281 200 A HN 1.717 nan 8.150 nan 0.000 0.407 201 T N -0.148 114.502 114.554 0.160 0.000 2.909 201 T HA 0.739 5.099 4.350 0.017 0.000 0.299 201 T C -0.090 174.730 174.700 0.200 0.000 1.073 201 T CA 0.461 62.659 62.100 0.163 0.000 0.999 201 T CB 1.349 70.285 68.868 0.114 0.000 1.098 201 T HN 1.964 nan 8.240 nan 0.000 0.477 202 A N 2.030 124.951 122.820 0.167 0.000 2.298 202 A HA 0.924 5.254 4.320 0.017 0.000 0.302 202 A C 0.102 177.595 177.584 -0.152 0.000 1.177 202 A CA -0.574 51.471 52.037 0.014 0.000 0.912 202 A CB 1.335 20.357 19.000 0.036 0.000 1.331 202 A HN 0.853 nan 8.150 nan 0.000 0.504 203 T N -2.147 112.193 114.554 -0.357 0.000 2.942 203 T HA 0.636 4.996 4.350 0.017 0.000 0.327 203 T C -0.299 174.173 174.700 -0.380 0.000 1.360 203 T CA 0.994 62.867 62.100 -0.379 0.000 1.055 203 T CB 0.964 69.376 68.868 -0.760 0.000 1.261 203 T HN 2.704 nan 8.240 nan 0.000 0.485 204 G N 2.287 110.924 108.800 -0.273 0.000 2.373 204 G HA2 0.039 4.009 3.960 0.017 0.000 0.634 204 G HA3 0.039 4.009 3.960 0.017 0.000 0.634 204 G C -1.333 173.441 174.900 -0.210 0.000 1.267 204 G CA -0.727 44.214 45.100 -0.266 0.000 1.008 204 G HN 1.081 nan 8.290 nan 0.000 0.497 205 H N 0.690 119.711 119.070 -0.082 0.000 3.091 205 H HA 0.349 4.915 4.556 0.016 0.000 0.289 205 H C 1.796 177.097 175.328 -0.045 0.000 0.995 205 H CA 1.252 57.270 56.048 -0.050 0.000 1.461 205 H CB 1.110 30.850 29.762 -0.037 0.000 1.510 205 H HN 0.972 nan 8.280 nan 0.000 0.546 206 G N 3.112 111.945 108.800 0.057 0.000 2.475 206 G HA2 -0.320 3.650 3.960 0.017 0.000 0.220 206 G HA3 -0.320 3.650 3.960 0.017 0.000 0.220 206 G C 1.493 176.420 174.900 0.046 0.000 1.125 206 G CA 0.671 45.791 45.100 0.034 0.000 0.755 206 G HN 0.536 nan 8.290 nan 0.000 0.565 207 E N 0.345 120.581 120.200 0.060 0.000 2.110 207 E HA -0.047 4.313 4.350 0.017 0.000 0.193 207 E C 2.551 179.170 176.600 0.032 0.000 0.988 207 E CA 0.970 57.393 56.400 0.037 0.000 0.804 207 E CB -0.011 29.705 29.700 0.025 0.000 0.745 207 E HN 0.319 nan 8.360 nan 0.000 0.458 208 E N -0.231 119.996 120.200 0.045 0.000 2.158 208 E HA -0.055 4.305 4.350 0.017 0.000 0.191 208 E C 2.115 178.743 176.600 0.046 0.000 0.982 208 E CA 0.509 56.929 56.400 0.033 0.000 0.823 208 E CB -0.110 29.610 29.700 0.034 0.000 0.766 208 E HN 0.153 nan 8.360 nan 0.000 0.468 209 V N 1.235 121.177 119.914 0.048 0.000 2.548 209 V HA -0.135 3.995 4.120 0.017 0.000 0.249 209 V C 2.288 178.431 176.094 0.082 0.000 1.055 209 V CA 0.922 63.266 62.300 0.075 0.000 1.065 209 V CB -0.324 31.531 31.823 0.052 0.000 0.681 209 V HN 0.162 nan 8.190 nan 0.000 0.462 210 I N 0.686 121.288 120.570 0.053 0.000 2.233 210 I HA -0.216 3.964 4.170 0.017 0.000 0.243 210 I C 2.780 178.916 176.117 0.032 0.000 1.093 210 I CA 1.784 63.108 61.300 0.040 0.000 1.380 210 I CB -0.390 37.626 38.000 0.026 0.000 1.067 210 I HN 0.325 nan 8.210 nan 0.000 0.413 211 R N 1.006 121.523 120.500 0.029 0.000 2.152 211 R HA -0.127 4.223 4.340 0.017 0.000 0.232 211 R C 1.738 178.054 176.300 0.027 0.000 1.117 211 R CA 1.917 58.029 56.100 0.021 0.000 0.981 211 R CB -0.769 29.540 30.300 0.015 0.000 0.870 211 R HN 0.402 nan 8.270 nan 0.000 0.451 212 T N -2.494 112.089 114.554 0.048 0.000 3.040 212 T HA 0.191 4.551 4.350 0.017 0.000 0.250 212 T C 0.780 175.516 174.700 0.060 0.000 1.058 212 T CA 0.174 62.309 62.100 0.060 0.000 0.988 212 T CB 0.240 69.167 68.868 0.098 0.000 0.993 212 T HN 0.054 nan 8.240 nan 0.000 0.519 213 V N 1.351 121.299 119.914 0.057 0.000 5.043 213 V HA -0.283 3.848 4.120 0.017 0.000 0.267 213 V C 2.063 178.184 176.094 0.045 0.000 0.597 213 V CA 0.547 62.872 62.300 0.041 0.000 0.703 213 V CB -2.798 29.024 31.823 -0.002 0.000 0.558 213 V HN 0.694 nan 8.190 nan 0.000 1.038 214 G N 0.428 109.305 108.800 0.129 0.000 2.553 214 G HA2 -0.310 3.660 3.960 0.017 0.000 0.218 214 G HA3 -0.310 3.660 3.960 0.017 0.000 0.218 214 G C 1.285 175.976 174.900 -0.349 0.000 1.195 214 G CA 1.632 46.763 45.100 0.052 0.000 0.779 214 G HN 0.588 nan 8.290 nan 0.000 0.577 215 T N -0.205 114.312 114.554 -0.061 0.000 2.737 215 T HA -0.188 4.172 4.350 0.017 0.000 0.269 215 T C 2.064 176.710 174.700 -0.090 0.000 1.040 215 T CA 1.866 63.917 62.100 -0.082 0.000 1.142 215 T CB -0.322 68.648 68.868 0.171 0.000 0.861 215 T HN 0.549 nan 8.240 nan 0.000 0.456 216 H N 0.401 119.338 119.070 -0.221 0.000 2.395 216 H HA 0.088 4.655 4.556 0.018 0.000 0.299 216 H C 1.999 177.129 175.328 -0.330 0.000 1.070 216 H CA 0.936 56.708 56.048 -0.460 0.000 1.356 216 H CB -0.469 28.946 29.762 -0.578 0.000 1.401 216 H HN 0.185 nan 8.280 nan 0.000 0.524 217 L N -0.099 120.957 121.223 -0.278 0.000 2.012 217 L HA -0.136 4.214 4.340 0.017 0.000 0.210 217 L C 2.212 178.886 176.870 -0.326 0.000 1.073 217 L CA 1.444 56.112 54.840 -0.287 0.000 0.748 217 L CB -0.880 41.050 42.059 -0.215 0.000 0.891 217 L HN 0.226 nan 8.230 nan 0.000 0.431 218 V N -1.112 118.565 119.914 -0.394 0.000 2.255 218 V HA -0.300 3.830 4.120 0.017 0.000 0.247 218 V C 2.517 178.488 176.094 -0.205 0.000 1.051 218 V CA 1.789 63.889 62.300 -0.333 0.000 1.018 218 V CB -0.609 30.960 31.823 -0.423 0.000 0.641 218 V HN 0.357 nan 8.190 nan 0.000 0.445 219 V N -0.270 119.546 119.914 -0.163 0.000 2.332 219 V HA -0.264 3.866 4.120 0.017 0.000 0.248 219 V C 2.576 178.586 176.094 -0.140 0.000 1.055 219 V CA 2.217 64.481 62.300 -0.059 0.000 1.038 219 V CB -0.682 31.250 31.823 0.181 0.000 0.651 219 V HN 0.534 nan 8.190 nan 0.000 0.450 220 E N 0.277 120.289 120.200 -0.312 0.000 2.110 220 E HA -0.163 4.197 4.350 0.017 0.000 0.193 220 E C 2.018 178.516 176.600 -0.170 0.000 0.988 220 E CA 1.281 57.508 56.400 -0.288 0.000 0.804 220 E CB -0.393 29.056 29.700 -0.418 0.000 0.745 220 E HN 0.564 nan 8.360 nan 0.000 0.458 221 L N -0.546 120.577 121.223 -0.167 0.000 2.201 221 L HA -0.074 4.276 4.340 0.017 0.000 0.212 221 L C 2.405 179.221 176.870 -0.089 0.000 1.105 221 L CA 0.765 55.532 54.840 -0.122 0.000 0.775 221 L CB -0.286 41.693 42.059 -0.132 0.000 0.913 221 L HN 0.238 nan 8.230 nan 0.000 0.440 222 M N -0.591 118.960 119.600 -0.082 0.000 2.419 222 M HA -0.125 4.365 4.480 0.017 0.000 0.264 222 M C 1.724 178.001 176.300 -0.039 0.000 1.082 222 M CA 1.032 56.302 55.300 -0.050 0.000 1.119 222 M CB -0.278 32.302 32.600 -0.033 0.000 1.398 222 M HN 0.222 nan 8.290 nan 0.000 0.453 223 N N 0.518 119.190 118.700 -0.048 0.000 2.457 223 N HA -0.105 4.645 4.740 0.017 0.000 0.180 223 N C 1.072 176.560 175.510 -0.036 0.000 1.050 223 N CA 0.978 54.007 53.050 -0.034 0.000 0.906 223 N CB 0.173 38.637 38.487 -0.038 0.000 0.968 223 N HN 0.368 nan 8.380 nan 0.000 0.445 224 Q N -1.309 118.462 119.800 -0.048 0.000 2.246 224 Q HA 0.277 4.627 4.340 0.017 0.000 0.202 224 Q C 0.442 176.420 176.000 -0.036 0.000 0.883 224 Q CA 0.276 56.053 55.803 -0.043 0.000 0.952 224 Q CB 0.537 29.243 28.738 -0.053 0.000 1.078 224 Q HN 0.454 nan 8.270 nan 0.000 0.493 225 G N 1.023 109.803 108.800 -0.032 0.000 2.195 225 G HA2 -0.233 3.737 3.960 0.017 0.000 0.224 225 G HA3 -0.233 3.737 3.960 0.017 0.000 0.224 225 G C 0.063 174.945 174.900 -0.030 0.000 0.990 225 G CA -0.527 44.556 45.100 -0.027 0.000 0.639 225 G HN 0.164 nan 8.290 nan 0.000 0.514 226 R N 2.028 122.504 120.500 -0.039 0.000 2.438 226 R HA 0.544 4.894 4.340 0.017 0.000 0.287 226 R C 1.336 177.615 176.300 -0.035 0.000 1.077 226 R CA 0.660 56.734 56.100 -0.043 0.000 1.034 226 R CB 0.551 30.816 30.300 -0.059 0.000 0.993 226 R HN 0.452 nan 8.270 nan 0.000 0.459 227 T N 0.405 114.940 114.554 -0.031 0.000 2.766 227 T HA 0.143 4.503 4.350 0.017 0.000 0.295 227 T C -1.603 173.085 174.700 -0.020 0.000 1.024 227 T CA -1.431 60.656 62.100 -0.023 0.000 1.018 227 T CB 0.691 69.544 68.868 -0.025 0.000 1.002 227 T HN 0.307 nan 8.240 nan 0.000 0.532 228 P HA -0.135 nan 4.420 nan 0.000 0.216 228 P C 1.722 179.031 177.300 0.015 0.000 1.150 228 P CA 1.116 64.224 63.100 0.014 0.000 0.843 228 P CB 0.046 31.777 31.700 0.050 0.000 0.787 229 Q N 0.076 119.882 119.800 0.009 0.000 2.083 229 Q HA -0.167 4.183 4.340 0.017 0.000 0.198 229 Q C 2.217 178.210 176.000 -0.012 0.000 0.969 229 Q CA 1.736 57.557 55.803 0.030 0.000 0.838 229 Q CB -0.861 27.894 28.738 0.028 0.000 0.900 229 Q HN 0.262 nan 8.270 nan 0.000 0.436 230 Q N -0.602 119.174 119.800 -0.040 0.000 2.167 230 Q HA -0.061 4.289 4.340 0.017 0.000 0.202 230 Q C 1.990 177.929 176.000 -0.102 0.000 0.970 230 Q CA 1.252 57.008 55.803 -0.078 0.000 0.855 230 Q CB -0.207 28.494 28.738 -0.062 0.000 0.911 230 Q HN 0.494 nan 8.270 nan 0.000 0.438 231 A N 0.140 122.913 122.820 -0.080 0.000 1.929 231 A HA -0.151 4.179 4.320 0.017 0.000 0.216 231 A C 2.237 179.752 177.584 -0.115 0.000 1.176 231 A CA 1.016 52.993 52.037 -0.100 0.000 0.628 231 A CB -0.772 18.175 19.000 -0.089 0.000 0.816 231 A HN 0.461 nan 8.150 nan 0.000 0.444 232 C N -0.718 118.546 119.300 -0.061 0.000 2.446 232 C HA -0.022 4.448 4.460 0.017 0.000 0.277 232 C C 2.736 177.694 174.990 -0.054 0.000 1.275 232 C CA 1.359 60.393 59.018 0.027 0.000 1.727 232 C CB -0.859 26.976 27.740 0.158 0.000 2.010 232 C HN 0.786 nan 8.230 nan 0.000 0.486 233 K N 1.493 121.706 120.400 -0.313 0.000 2.026 233 K HA -0.212 4.118 4.320 0.017 0.000 0.208 233 K C 2.007 178.332 176.600 -0.457 0.000 1.048 233 K CA 2.025 57.775 56.287 -0.895 0.000 0.929 233 K CB -0.388 31.585 32.500 -0.878 0.000 0.713 233 K HN 0.552 nan 8.250 nan 0.000 0.439 234 E N -0.124 119.920 120.200 -0.261 0.000 2.118 234 E HA -0.210 4.150 4.350 0.017 0.000 0.195 234 E C 1.740 178.274 176.600 -0.111 0.000 0.992 234 E CA 1.175 57.478 56.400 -0.162 0.000 0.804 234 E CB -0.184 29.439 29.700 -0.127 0.000 0.741 234 E HN 0.474 nan 8.360 nan 0.000 0.458 235 A N 0.339 123.097 122.820 -0.102 0.000 1.898 235 A HA -0.108 4.222 4.320 0.017 0.000 0.216 235 A C 2.408 180.037 177.584 0.075 0.000 1.181 235 A CA 1.341 53.343 52.037 -0.059 0.000 0.620 235 A CB -0.628 18.257 19.000 -0.190 0.000 0.819 235 A HN 0.227 nan 8.150 nan 0.000 0.442 236 V N 0.484 120.476 119.914 0.129 0.000 2.295 236 V HA -0.267 3.863 4.120 0.017 0.000 0.246 236 V C 2.403 178.555 176.094 0.097 0.000 1.049 236 V CA 2.266 64.680 62.300 0.190 0.000 1.024 236 V CB -0.867 31.127 31.823 0.286 0.000 0.648 236 V HN 0.643 nan 8.190 nan 0.000 0.447 237 E N -0.228 119.981 120.200 0.015 0.000 2.160 237 E HA -0.251 4.110 4.350 0.017 0.000 0.195 237 E C 2.402 179.010 176.600 0.012 0.000 0.991 237 E CA 1.132 57.535 56.400 0.006 0.000 0.810 237 E CB -0.191 29.480 29.700 -0.048 0.000 0.742 237 E HN 0.559 nan 8.360 nan 0.000 0.466 238 R N 0.311 120.815 120.500 0.007 0.000 2.073 238 R HA -0.008 4.342 4.340 0.017 0.000 0.229 238 R C 2.362 178.679 176.300 0.028 0.000 1.120 238 R CA 0.862 56.966 56.100 0.006 0.000 0.967 238 R CB -0.131 30.163 30.300 -0.009 0.000 0.862 238 R HN 0.141 nan 8.270 nan 0.000 0.436 239 I N 0.243 120.847 120.570 0.057 0.000 2.546 239 I HA -0.199 3.981 4.170 0.017 0.000 0.255 239 I C 2.023 178.173 176.117 0.054 0.000 1.163 239 I CA 0.688 62.029 61.300 0.068 0.000 1.457 239 I CB 0.000 38.070 38.000 0.116 0.000 1.092 239 I HN -0.028 nan 8.210 nan 0.000 0.434 240 V N 0.935 120.883 119.914 0.057 0.000 2.343 240 V HA -0.280 3.850 4.120 0.017 0.000 0.247 240 V C 2.433 178.547 176.094 0.033 0.000 1.051 240 V CA 1.844 64.174 62.300 0.051 0.000 1.036 240 V CB -0.547 31.312 31.823 0.060 0.000 0.654 240 V HN 0.391 nan 8.190 nan 0.000 0.451 241 K N -0.376 120.040 120.400 0.026 0.000 2.057 241 K HA -0.077 4.253 4.320 0.017 0.000 0.206 241 K C 2.051 178.660 176.600 0.014 0.000 1.050 241 K CA 1.463 57.759 56.287 0.016 0.000 0.935 241 K CB -0.279 32.226 32.500 0.009 0.000 0.715 241 K HN 0.366 nan 8.250 nan 0.000 0.439 242 I N 0.693 121.273 120.570 0.017 0.000 2.208 242 I HA -0.302 3.878 4.170 0.017 0.000 0.245 242 I C 2.206 178.330 176.117 0.012 0.000 1.097 242 I CA 1.075 62.383 61.300 0.014 0.000 1.363 242 I CB -0.229 37.782 38.000 0.019 0.000 1.051 242 I HN -0.058 nan 8.210 nan 0.000 0.413 243 V N 1.122 121.045 119.914 0.015 0.000 2.261 243 V HA -0.300 3.830 4.120 0.017 0.000 0.246 243 V C 2.170 178.268 176.094 0.006 0.000 1.047 243 V CA 2.075 64.381 62.300 0.009 0.000 1.015 243 V CB -0.829 31.003 31.823 0.014 0.000 0.642 243 V HN 0.460 nan 8.190 nan 0.000 0.446 244 N N 0.089 118.795 118.700 0.011 0.000 2.149 244 N HA -0.162 4.588 4.740 0.017 0.000 0.188 244 N C 1.939 177.452 175.510 0.005 0.000 1.019 244 N CA 1.287 54.343 53.050 0.009 0.000 0.857 244 N CB -0.419 38.076 38.487 0.012 0.000 0.997 244 N HN 0.449 nan 8.380 nan 0.000 0.426 245 R N 0.675 121.178 120.500 0.005 0.000 2.120 245 R HA 0.019 4.369 4.340 0.017 0.000 0.234 245 R C 1.469 177.769 176.300 0.001 0.000 1.123 245 R CA 0.966 57.067 56.100 0.003 0.000 0.975 245 R CB -0.050 30.251 30.300 0.003 0.000 0.866 245 R HN 0.250 nan 8.270 nan 0.000 0.446 246 R N -0.499 120.000 120.500 -0.001 0.000 2.319 246 R HA 0.079 4.429 4.340 0.017 0.000 0.204 246 R C 0.880 177.177 176.300 -0.005 0.000 0.954 246 R CA 0.488 56.586 56.100 -0.004 0.000 1.066 246 R CB 0.386 30.682 30.300 -0.007 0.000 0.991 246 R HN 0.308 nan 8.270 nan 0.000 0.486 247 G N 1.750 110.548 108.800 -0.002 0.000 2.225 247 G HA2 -0.287 3.683 3.960 0.017 0.000 0.267 247 G HA3 -0.287 3.683 3.960 0.017 0.000 0.267 247 G C -0.270 174.627 174.900 -0.005 0.000 1.024 247 G CA 0.208 45.306 45.100 -0.002 0.000 0.784 247 G HN 0.117 nan 8.290 nan 0.000 0.507 248 K N 0.225 120.621 120.400 -0.007 0.000 2.138 248 K HA 0.306 4.637 4.320 0.017 0.000 0.263 248 K C 0.067 176.663 176.600 -0.005 0.000 0.965 248 K CA -1.009 55.270 56.287 -0.012 0.000 0.868 248 K CB 1.054 33.540 32.500 -0.023 0.000 1.083 248 K HN 0.178 nan 8.250 nan 0.000 0.443 249 N N 2.767 121.464 118.700 -0.006 0.000 2.497 249 N HA 0.047 4.797 4.740 0.017 0.000 0.271 249 N C 1.065 176.579 175.510 0.006 0.000 1.142 249 N CA 0.029 53.081 53.050 0.003 0.000 0.965 249 N CB 0.737 39.227 38.487 0.004 0.000 1.077 249 N HN 0.475 nan 8.380 nan 0.000 0.462 250 L N 2.844 124.079 121.223 0.019 0.000 2.261 250 L HA -0.144 4.206 4.340 0.017 0.000 0.216 250 L C 2.071 178.962 176.870 0.034 0.000 1.114 250 L CA 0.895 55.753 54.840 0.030 0.000 0.777 250 L CB -0.162 41.925 42.059 0.046 0.000 0.910 250 L HN 0.463 nan 8.230 nan 0.000 0.440 251 K N -0.109 120.309 120.400 0.029 0.000 2.217 251 K HA -0.090 4.240 4.320 0.017 0.000 0.202 251 K C 1.019 177.638 176.600 0.032 0.000 1.051 251 K CA 0.926 57.231 56.287 0.030 0.000 0.952 251 K CB -0.102 32.413 32.500 0.025 0.000 0.736 251 K HN 0.366 nan 8.250 nan 0.000 0.453 252 D N -0.130 120.279 120.400 0.016 0.000 2.349 252 D HA 0.133 4.783 4.640 0.017 0.000 0.214 252 D C 0.213 176.491 176.300 -0.036 0.000 1.063 252 D CA 0.175 54.175 54.000 0.000 0.000 0.847 252 D CB 0.620 41.401 40.800 -0.030 0.000 0.933 252 D HN 0.120 nan 8.370 nan 0.000 0.513 253 I N 0.718 121.292 120.570 0.007 0.000 2.569 253 I HA 0.164 4.344 4.170 0.017 0.000 0.290 253 I C -0.830 175.363 176.117 0.126 0.000 1.088 253 I CA -0.854 60.448 61.300 0.003 0.000 1.047 253 I CB 2.556 40.519 38.000 -0.063 0.000 1.237 253 I HN -0.345 nan 8.210 nan 0.000 0.421 254 Q N 5.699 125.663 119.800 0.274 0.000 2.340 254 Q HA 0.788 5.138 4.340 0.017 0.000 0.268 254 Q C -1.995 174.001 176.000 -0.007 0.000 1.031 254 Q CA -0.550 55.300 55.803 0.078 0.000 0.804 254 Q CB 2.215 30.941 28.738 -0.019 0.000 1.286 254 Q HN 0.447 nan 8.270 nan 0.000 0.448 255 V N 3.049 122.888 119.914 -0.124 0.000 2.697 255 V HA 0.913 5.043 4.120 0.017 0.000 0.300 255 V C -0.278 175.540 176.094 -0.459 0.000 1.115 255 V CA -0.081 62.047 62.300 -0.287 0.000 0.912 255 V CB 1.801 33.517 31.823 -0.178 0.000 1.024 255 V HN 0.855 nan 8.190 nan 0.000 0.431 256 G N 2.841 111.173 108.800 -0.781 0.000 2.708 256 G HA2 0.910 4.880 3.960 0.017 0.000 0.289 256 G HA3 0.910 4.880 3.960 0.017 0.000 0.289 256 G C -1.888 172.347 174.900 -1.108 0.000 1.416 256 G CA -0.591 44.051 45.100 -0.762 0.000 0.829 256 G HN 0.413 nan 8.290 nan 0.000 0.480 257 F N -0.966 118.906 119.950 -0.130 0.000 2.668 257 F HA 0.640 5.176 4.527 0.016 0.000 0.309 257 F C -0.128 175.609 175.800 -0.105 0.000 1.117 257 F CA -1.024 56.916 58.000 -0.101 0.000 0.951 257 F CB 2.271 41.251 39.000 -0.034 0.000 1.323 257 F HN 0.558 nan 8.300 nan 0.000 0.451 258 I N 0.221 120.860 120.570 0.114 0.000 2.499 258 I HA 0.988 5.168 4.170 0.017 0.000 0.288 258 I C -1.010 175.147 176.117 0.067 0.000 1.048 258 I CA -0.728 60.554 61.300 -0.030 0.000 1.062 258 I CB 1.732 39.639 38.000 -0.156 0.000 1.238 258 I HN 0.678 nan 8.210 nan 0.000 0.426 259 A N 5.711 128.579 122.820 0.081 0.000 2.387 259 A HA 0.988 5.318 4.320 0.017 0.000 0.303 259 A C -1.446 176.219 177.584 0.135 0.000 1.145 259 A CA -0.741 51.351 52.037 0.092 0.000 0.801 259 A CB 2.031 21.066 19.000 0.059 0.000 1.342 259 A HN 0.796 nan 8.150 nan 0.000 0.440 260 L N 1.124 122.413 121.223 0.109 0.000 2.526 260 L HA 0.509 4.859 4.340 0.017 0.000 0.263 260 L C -1.012 175.907 176.870 0.082 0.000 0.943 260 L CA -0.324 54.593 54.840 0.128 0.000 0.859 260 L CB 2.085 44.211 42.059 0.112 0.000 1.313 260 L HN 0.999 nan 8.230 nan 0.000 0.406 261 N N 2.687 121.435 118.700 0.081 0.000 2.592 261 N HA 0.406 5.156 4.740 0.017 0.000 0.292 261 N C 0.113 175.650 175.510 0.045 0.000 1.260 261 N CA -0.604 52.476 53.050 0.049 0.000 0.910 261 N CB 0.733 39.242 38.487 0.037 0.000 1.257 261 N HN 0.414 nan 8.380 nan 0.000 0.569 262 K N 0.174 120.592 120.400 0.030 0.000 2.360 262 K HA -0.037 4.293 4.320 0.017 0.000 0.201 262 K C 0.526 177.145 176.600 0.030 0.000 1.046 262 K CA 0.987 57.289 56.287 0.025 0.000 0.945 262 K CB -0.123 32.386 32.500 0.015 0.000 0.750 262 K HN 0.607 nan 8.250 nan 0.000 0.464 263 K N -0.354 120.067 120.400 0.036 0.000 2.404 263 K HA 0.074 4.404 4.320 0.017 0.000 0.194 263 K C 0.830 177.464 176.600 0.057 0.000 1.023 263 K CA 0.500 56.809 56.287 0.037 0.000 1.094 263 K CB 0.562 33.078 32.500 0.028 0.000 0.841 263 K HN 0.279 nan 8.250 nan 0.000 0.523 264 G N 1.917 110.763 108.800 0.077 0.000 2.176 264 G HA2 -0.279 3.691 3.960 0.017 0.000 0.253 264 G HA3 -0.279 3.691 3.960 0.017 0.000 0.253 264 G C -0.258 174.754 174.900 0.186 0.000 0.979 264 G CA -0.096 45.076 45.100 0.120 0.000 0.641 264 G HN 0.399 nan 8.290 nan 0.000 0.530 265 E N 0.122 120.397 120.200 0.124 0.000 2.360 265 E HA 0.511 4.872 4.350 0.017 0.000 0.269 265 E C 0.177 176.877 176.600 0.166 0.000 1.022 265 E CA -0.129 56.321 56.400 0.083 0.000 0.887 265 E CB 0.373 30.081 29.700 0.014 0.000 0.990 265 E HN 0.641 nan 8.360 nan 0.000 0.426 266 Y N -0.227 120.117 120.300 0.074 0.000 2.633 266 Y HA 0.851 5.411 4.550 0.017 0.000 0.339 266 Y C 0.045 175.995 175.900 0.084 0.000 1.045 266 Y CA -1.194 56.955 58.100 0.082 0.000 1.098 266 Y CB 1.354 39.888 38.460 0.123 0.000 1.296 266 Y HN 0.460 nan 8.280 nan 0.000 0.494 267 G N -0.440 108.507 108.800 0.246 0.000 2.695 267 G HA2 0.789 4.760 3.960 0.017 0.000 0.290 267 G HA3 0.789 4.760 3.960 0.017 0.000 0.290 267 G C -2.091 172.879 174.900 0.118 0.000 1.410 267 G CA -0.696 44.493 45.100 0.148 0.000 0.844 267 G HN 1.394 nan 8.290 nan 0.000 0.478 268 A N -0.479 122.410 122.820 0.114 0.000 2.532 268 A HA 0.738 5.068 4.320 0.017 0.000 0.296 268 A C -2.129 175.583 177.584 0.214 0.000 1.058 268 A CA -0.460 51.586 52.037 0.015 0.000 0.729 268 A CB 1.097 19.876 19.000 -0.368 0.000 1.285 268 A HN 1.503 nan 8.150 nan 0.000 0.396 269 Y N 0.128 120.467 120.300 0.066 0.000 2.521 269 Y HA 0.573 5.132 4.550 0.016 0.000 0.332 269 Y C -0.455 175.477 175.900 0.054 0.000 1.121 269 Y CA -0.357 57.805 58.100 0.104 0.000 1.037 269 Y CB 1.888 40.415 38.460 0.110 0.000 1.330 269 Y HN 1.058 nan 8.280 nan 0.000 0.452 270 C N 4.135 123.465 119.300 0.050 0.000 3.236 270 C HA 0.489 4.959 4.460 0.017 0.000 0.312 270 C C 1.440 176.499 174.990 0.115 0.000 1.374 270 C CA -0.736 58.291 59.018 0.015 0.000 1.455 270 C CB 1.478 29.162 27.740 -0.093 0.000 1.834 270 C HN 0.966 nan 8.230 nan 0.000 0.460 271 I N 0.346 120.960 120.570 0.073 0.000 2.333 271 I HA -0.080 4.100 4.170 0.017 0.000 0.246 271 I C 0.936 177.135 176.117 0.137 0.000 1.106 271 I CA 1.439 62.812 61.300 0.121 0.000 1.411 271 I CB -0.185 37.858 38.000 0.071 0.000 1.082 271 I HN 0.635 nan 8.210 nan 0.000 0.420 272 Q N 0.391 120.228 119.800 0.061 0.000 2.351 272 Q HA 0.276 4.626 4.340 0.017 0.000 0.273 272 Q C -1.016 174.891 176.000 -0.155 0.000 1.077 272 Q CA -0.844 54.963 55.803 0.006 0.000 0.843 272 Q CB 2.254 30.982 28.738 -0.018 0.000 1.367 272 Q HN -0.011 nan 8.270 nan 0.000 0.449 273 D N -1.142 118.972 120.400 -0.476 0.000 2.354 273 D HA 0.408 5.058 4.640 0.017 0.000 0.247 273 D C 0.703 176.808 176.300 -0.325 0.000 1.138 273 D CA 1.257 54.774 54.000 -0.805 0.000 0.958 273 D CB 0.837 40.814 40.800 -1.372 0.000 1.144 273 D HN 0.668 nan 8.370 nan 0.000 0.458 274 G N 0.809 109.473 108.800 -0.226 0.000 2.284 274 G HA2 -0.205 3.765 3.960 0.017 0.000 0.201 274 G HA3 -0.205 3.765 3.960 0.017 0.000 0.201 274 G C 0.148 175.058 174.900 0.016 0.000 0.998 274 G CA -0.043 45.002 45.100 -0.091 0.000 0.651 274 G HN 0.476 nan 8.290 nan 0.000 0.489 275 F N 2.707 122.605 119.950 -0.087 0.000 2.370 275 F HA 0.656 5.193 4.527 0.017 0.000 0.319 275 F C 0.170 175.996 175.800 0.043 0.000 1.129 275 F CA -0.313 57.673 58.000 -0.023 0.000 1.109 275 F CB 1.085 40.072 39.000 -0.022 0.000 1.262 275 F HN 0.504 nan 8.300 nan 0.000 0.534 276 N N 2.099 120.165 118.700 -1.058 0.000 2.484 276 N HA 0.582 5.332 4.740 0.017 0.000 0.269 276 N C -1.806 173.218 175.510 -0.810 0.000 1.237 276 N CA -0.792 51.883 53.050 -0.625 0.000 0.838 276 N CB 1.934 40.212 38.487 -0.349 0.000 1.593 276 N HN 0.508 nan 8.380 nan 0.000 0.485 277 F N -1.456 118.202 119.950 -0.487 0.000 2.675 277 F HA 0.990 5.527 4.527 0.017 0.000 0.324 277 F C -1.353 174.363 175.800 -0.141 0.000 1.106 277 F CA -1.584 56.255 58.000 -0.268 0.000 0.970 277 F CB 1.077 40.062 39.000 -0.026 0.000 1.385 277 F HN 0.715 nan 8.300 nan 0.000 0.489 278 A N 1.081 123.856 122.820 -0.075 0.000 2.342 278 A HA 0.814 5.144 4.320 0.017 0.000 0.323 278 A C -1.592 175.937 177.584 -0.092 0.000 1.125 278 A CA -0.809 51.126 52.037 -0.170 0.000 0.785 278 A CB 1.327 20.280 19.000 -0.079 0.000 1.221 278 A HN 0.855 nan 8.150 nan 0.000 0.463 279 V N 2.995 122.793 119.914 -0.192 0.000 2.588 279 V HA 0.471 4.602 4.120 0.017 0.000 0.304 279 V C -0.819 175.225 176.094 -0.083 0.000 1.042 279 V CA -0.540 61.661 62.300 -0.165 0.000 0.877 279 V CB 1.657 33.284 31.823 -0.326 0.000 0.996 279 V HN 0.933 nan 8.190 nan 0.000 0.425 280 H N 4.043 123.049 119.070 -0.106 0.000 2.970 280 H HA 0.598 5.164 4.556 0.017 0.000 0.315 280 H C -1.196 174.107 175.328 -0.042 0.000 0.992 280 H CA -0.780 55.230 56.048 -0.063 0.000 1.363 280 H CB 1.627 31.361 29.762 -0.046 0.000 1.532 280 H HN 0.977 nan 8.280 nan 0.000 0.514 281 D N 1.216 121.783 120.400 0.279 0.000 2.904 281 D HA 0.085 4.735 4.640 0.017 0.000 0.290 281 D C 0.709 177.117 176.300 0.181 0.000 1.180 281 D CA -0.608 53.496 54.000 0.173 0.000 1.065 281 D CB 0.620 41.487 40.800 0.112 0.000 1.386 281 D HN 0.310 nan 8.370 nan 0.000 0.599 282 Q N -1.206 118.658 119.800 0.106 0.000 2.508 282 Q HA -0.019 4.331 4.340 0.017 0.000 0.214 282 Q C 0.664 176.707 176.000 0.070 0.000 0.979 282 Q CA 0.878 56.731 55.803 0.083 0.000 0.911 282 Q CB 0.103 28.875 28.738 0.057 0.000 0.969 282 Q HN 0.134 nan 8.270 nan 0.000 0.504 283 K N -0.767 119.673 120.400 0.066 0.000 2.379 283 K HA 0.222 4.552 4.320 0.017 0.000 0.194 283 K C 0.525 177.120 176.600 -0.009 0.000 1.031 283 K CA 0.668 56.975 56.287 0.032 0.000 1.037 283 K CB 0.862 33.384 32.500 0.038 0.000 0.824 283 K HN 0.251 nan 8.250 nan 0.000 0.516 284 G N 1.005 109.791 108.800 -0.023 0.000 2.373 284 G HA2 -0.177 3.793 3.960 0.017 0.000 0.634 284 G HA3 -0.177 3.793 3.960 0.017 0.000 0.634 284 G C -1.424 173.168 174.900 -0.513 0.000 1.267 284 G CA -0.924 44.062 45.100 -0.190 0.000 1.008 284 G HN 0.149 nan 8.290 nan 0.000 0.497 285 N N 0.592 118.871 118.700 -0.702 0.000 2.421 285 N HA 0.725 5.476 4.740 0.017 0.000 0.285 285 N C 0.195 175.519 175.510 -0.311 0.000 1.027 285 N CA -0.437 52.212 53.050 -0.669 0.000 0.918 285 N CB 0.773 38.881 38.487 -0.631 0.000 1.152 285 N HN 0.878 nan 8.380 nan 0.000 0.485 286 R N 2.361 122.714 120.500 -0.245 0.000 2.680 286 R HA 0.443 4.794 4.340 0.017 0.000 0.269 286 R C -1.510 174.643 176.300 -0.245 0.000 1.026 286 R CA -0.909 55.069 56.100 -0.203 0.000 0.889 286 R CB 0.787 30.987 30.300 -0.167 0.000 1.241 286 R HN 0.438 nan 8.270 nan 0.000 0.463 287 L N 1.181 122.263 121.223 -0.235 0.000 2.312 287 L HA 0.495 4.845 4.340 0.017 0.000 0.281 287 L C -0.684 175.967 176.870 -0.364 0.000 1.070 287 L CA -0.140 54.520 54.840 -0.301 0.000 0.805 287 L CB 1.202 43.131 42.059 -0.216 0.000 1.174 287 L HN 0.712 nan 8.230 nan 0.000 0.434 288 E N 2.203 122.030 120.200 -0.621 0.000 2.369 288 E HA 0.391 4.752 4.350 0.017 0.000 0.270 288 E C -1.201 175.174 176.600 -0.374 0.000 0.909 288 E CA -0.788 55.267 56.400 -0.574 0.000 0.775 288 E CB 2.285 31.493 29.700 -0.819 0.000 1.270 288 E HN 0.679 nan 8.360 nan 0.000 0.445 289 T N -0.561 113.990 114.554 -0.005 0.000 2.823 289 T HA 0.609 4.969 4.350 0.017 0.000 0.279 289 T C -2.426 172.516 174.700 0.404 0.000 0.998 289 T CA -1.734 60.477 62.100 0.185 0.000 0.994 289 T CB 1.565 70.491 68.868 0.096 0.000 0.960 289 T HN 0.150 nan 8.240 nan 0.000 0.448 290 P HA 0.535 nan 4.420 nan 0.000 0.284 290 P C 0.220 177.631 177.300 0.185 0.000 1.292 290 P CA -0.412 62.890 63.100 0.337 0.000 0.800 290 P CB 0.565 32.435 31.700 0.283 0.000 1.188 291 G N -0.840 107.934 108.800 -0.043 0.000 2.451 291 G HA2 0.611 4.582 3.960 0.017 0.000 0.303 291 G HA3 0.611 4.582 3.960 0.017 0.000 0.303 291 G C -1.133 173.272 174.900 -0.824 0.000 1.166 291 G CA -0.537 44.330 45.100 -0.388 0.000 0.884 291 G HN 0.478 nan 8.290 nan 0.000 0.514 292 F N -1.655 117.811 119.950 -0.806 0.000 2.599 292 F HA 0.748 5.285 4.527 0.017 0.000 0.311 292 F C 0.650 176.345 175.800 -0.175 0.000 1.076 292 F CA -1.230 56.454 58.000 -0.525 0.000 0.937 292 F CB 1.462 40.342 39.000 -0.199 0.000 1.282 292 F HN 0.578 nan 8.300 nan 0.000 0.460 293 A N 1.101 124.032 122.820 0.185 0.000 1.935 293 A HA 0.167 4.497 4.320 0.017 0.000 0.214 293 A C 0.746 178.415 177.584 0.142 0.000 1.178 293 A CA 0.571 52.733 52.037 0.209 0.000 0.640 293 A CB -0.401 18.754 19.000 0.258 0.000 0.825 293 A HN 0.650 nan 8.150 nan 0.000 0.447 294 L N 1.463 122.830 121.223 0.240 0.000 2.515 294 L HA 0.313 4.663 4.340 0.017 0.000 0.281 294 L C 0.234 177.291 176.870 0.311 0.000 1.131 294 L CA 0.506 55.481 54.840 0.226 0.000 0.905 294 L CB -0.740 41.433 42.059 0.191 0.000 1.246 294 L HN 0.550 nan 8.230 nan 0.000 0.463 295 K N 0.000 120.497 120.400 0.162 0.000 2.780 295 K HA 0.000 4.330 4.320 0.017 0.000 0.191 295 K CA 0.000 56.377 56.287 0.150 0.000 0.838 295 K CB 0.000 32.511 32.500 0.018 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543