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 1a1c_1_B DATA FIRST_RESID 146 DATA SEQUENCE IQAEEWYFGK ITRRESERLL LNAENPRGTF LVRESETTKG AYCLSVSDFD DATA SEQUENCE NAKGLNVKHY KIRKLDSGGF YITSRTQFNS LQQLVAYYSK HADGLCHRLT DATA SEQUENCE TVCP 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 146 I HA 0.000 nan 4.170 nan 0.000 0.288 146 I C 0.000 175.947 176.117 -0.284 0.000 1.063 146 I CA 0.000 61.091 61.300 -0.348 0.000 1.566 146 I CB 0.000 37.673 38.000 -0.546 0.000 1.214 147 Q N 2.516 122.260 119.800 -0.093 0.000 2.368 147 Q HA -0.105 nan 4.340 nan 0.000 0.210 147 Q C 0.317 176.319 176.000 0.002 0.000 0.982 147 Q CA 2.458 58.312 55.803 0.085 0.000 0.884 147 Q CB -1.043 27.736 28.738 0.068 0.000 0.933 147 Q HN 0.231 8.447 8.270 -0.089 0.000 0.460 148 A N -3.255 119.510 122.820 -0.092 0.000 2.423 148 A HA 0.120 nan 4.320 nan 0.000 0.246 148 A C -0.465 176.987 177.584 -0.221 0.000 1.278 148 A CA -0.394 51.566 52.037 -0.128 0.000 0.903 148 A CB 0.357 19.297 19.000 -0.101 0.000 0.997 148 A HN -0.223 7.792 8.150 -0.112 0.068 0.510 149 E N 0.147 120.133 120.200 -0.357 0.000 2.289 149 E HA 0.014 nan 4.350 nan 0.000 0.278 149 E C 1.335 177.596 176.600 -0.564 0.000 1.032 149 E CA -0.304 55.694 56.400 -0.669 0.000 0.854 149 E CB 0.531 29.385 29.700 -1.411 0.000 1.046 149 E HN -0.332 7.683 8.360 -0.311 0.159 0.409 150 E N 6.250 126.183 120.200 -0.444 0.000 2.085 150 E HA -0.263 nan 4.350 nan 0.000 0.194 150 E C 0.524 177.094 176.600 -0.050 0.000 0.994 150 E CA 2.925 59.206 56.400 -0.198 0.000 0.801 150 E CB -0.480 29.180 29.700 -0.066 0.000 0.743 150 E HN 0.699 8.803 8.360 -0.427 0.000 0.453 151 W N -6.773 114.594 121.300 0.112 0.000 2.937 151 W HA -0.035 nan 4.660 nan 0.000 0.245 151 W C -0.754 175.943 176.519 0.296 0.000 1.306 151 W CA -1.844 55.571 57.345 0.118 0.000 1.470 151 W CB 0.000 29.503 29.460 0.070 0.000 1.132 151 W HN -0.507 7.274 8.180 -0.636 0.017 0.675 152 Y N 1.128 121.573 120.300 0.242 0.000 2.425 152 Y HA -0.024 nan 4.550 nan 0.000 0.347 152 Y C -0.993 175.074 175.900 0.278 0.000 0.976 152 Y CA -0.459 57.825 58.100 0.307 0.000 1.190 152 Y CB 0.220 38.653 38.460 -0.045 0.000 1.136 152 Y HN -0.550 7.558 8.280 -0.022 0.159 0.517 153 F N 7.507 127.230 119.950 -0.378 0.000 2.693 153 F HA 0.120 nan 4.527 nan 0.000 0.303 153 F C 0.275 175.814 175.800 -0.435 0.000 1.097 153 F CA -0.824 56.993 58.000 -0.306 0.000 1.330 153 F CB 0.089 39.003 39.000 -0.143 0.000 1.067 153 F HN 0.737 9.129 8.300 0.154 0.000 0.565 154 G N -0.858 107.461 108.800 -0.801 0.000 2.556 154 G HA2 -0.509 nan 3.960 nan 0.000 0.283 154 G HA3 -0.509 nan 3.960 nan 0.000 0.283 154 G C -1.065 173.762 174.900 -0.121 0.000 1.177 154 G CA 0.428 45.242 45.100 -0.476 0.000 0.978 154 G HN -0.801 6.417 8.290 -1.686 0.060 0.554 155 K N 2.403 122.793 120.400 -0.016 0.000 2.911 155 K HA 0.161 nan 4.320 nan 0.000 0.239 155 K C -0.111 176.503 176.600 0.024 0.000 1.090 155 K CA -1.004 55.297 56.287 0.024 0.000 1.225 155 K CB -2.023 30.496 32.500 0.033 0.000 1.087 155 K HN 0.335 8.576 8.250 -0.014 0.000 0.464 156 I N -3.461 117.131 120.570 0.036 0.000 2.882 156 I HA 0.123 nan 4.170 nan 0.000 0.286 156 I C 0.175 176.310 176.117 0.031 0.000 1.139 156 I CA -0.962 60.367 61.300 0.048 0.000 1.379 156 I CB 1.202 39.259 38.000 0.096 0.000 1.410 156 I HN -0.854 7.311 8.210 0.037 0.067 0.594 157 T N -3.110 111.456 114.554 0.020 0.000 2.770 157 T HA 0.253 nan 4.350 nan 0.000 0.281 157 T C 1.295 175.989 174.700 -0.011 0.000 0.981 157 T CA -1.106 60.994 62.100 -0.001 0.000 0.955 157 T CB 1.759 70.623 68.868 -0.006 0.000 1.060 157 T HN -0.395 8.103 8.240 0.024 -0.244 0.531 158 R N 1.739 122.205 120.500 -0.057 0.000 2.096 158 R HA -0.431 nan 4.340 nan 0.000 0.235 158 R C 1.700 177.979 176.300 -0.036 0.000 1.127 158 R CA 3.795 59.827 56.100 -0.114 0.000 0.968 158 R CB -0.112 30.028 30.300 -0.265 0.000 0.861 158 R HN 0.666 9.325 8.270 -0.065 -0.428 0.440 159 R N -2.279 118.207 120.500 -0.023 0.000 2.075 159 R HA -0.188 nan 4.340 nan 0.000 0.232 159 R C 2.396 178.707 176.300 0.018 0.000 1.126 159 R CA 2.505 58.605 56.100 0.001 0.000 0.963 159 R CB -1.224 29.073 30.300 -0.005 0.000 0.858 159 R HN 0.364 8.600 8.270 -0.032 0.015 0.435 160 E N -0.497 119.715 120.200 0.019 0.000 2.051 160 E HA -0.394 nan 4.350 nan 0.000 0.192 160 E C 2.581 179.201 176.600 0.032 0.000 0.991 160 E CA 3.069 59.487 56.400 0.031 0.000 0.799 160 E CB -0.143 29.580 29.700 0.039 0.000 0.748 160 E HN -0.177 8.191 8.360 0.012 0.000 0.449 161 S N -0.790 114.930 115.700 0.035 0.000 2.399 161 S HA -0.324 nan 4.470 nan 0.000 0.231 161 S C 2.248 176.860 174.600 0.020 0.000 1.022 161 S CA 3.773 61.978 58.200 0.009 0.000 0.983 161 S CB -0.575 62.653 63.200 0.047 0.000 0.803 161 S HN -0.211 8.123 8.310 0.040 0.000 0.480 162 E N 1.463 121.703 120.200 0.066 0.000 2.358 162 E HA -0.199 nan 4.350 nan 0.000 0.195 162 E C 2.531 179.143 176.600 0.020 0.000 1.010 162 E CA 2.223 58.653 56.400 0.050 0.000 0.856 162 E CB -0.329 29.418 29.700 0.078 0.000 0.795 162 E HN -0.354 7.958 8.360 0.079 0.096 0.504 163 R N -0.574 119.937 120.500 0.019 0.000 2.100 163 R HA -0.160 nan 4.340 nan 0.000 0.220 163 R C 2.125 178.431 176.300 0.010 0.000 1.091 163 R CA 2.628 58.737 56.100 0.015 0.000 0.986 163 R CB 0.139 30.450 30.300 0.019 0.000 0.888 163 R HN -0.063 8.071 8.270 0.024 0.150 0.444 164 L N -1.495 119.732 121.223 0.006 0.000 2.141 164 L HA -0.260 nan 4.340 nan 0.000 0.209 164 L C 1.694 178.542 176.870 -0.036 0.000 1.094 164 L CA 2.829 57.670 54.840 0.001 0.000 0.763 164 L CB 0.274 42.335 42.059 0.003 0.000 0.908 164 L HN 0.097 8.228 8.230 0.008 0.104 0.437 165 L N -4.022 117.166 121.223 -0.059 0.000 2.209 165 L HA -0.100 nan 4.340 nan 0.000 0.207 165 L C 0.056 176.907 176.870 -0.032 0.000 1.094 165 L CA 1.293 56.093 54.840 -0.067 0.000 0.790 165 L CB 0.858 42.864 42.059 -0.087 0.000 0.932 165 L HN -0.356 7.843 8.230 -0.052 0.000 0.447 166 L N -0.217 120.997 121.223 -0.015 0.000 2.401 166 L HA -0.099 nan 4.340 nan 0.000 0.283 166 L C -1.029 175.844 176.870 0.005 0.000 1.151 166 L CA 0.193 55.033 54.840 0.000 0.000 0.942 166 L CB -0.806 41.257 42.059 0.007 0.000 1.283 166 L HN -0.788 7.434 8.230 -0.013 0.000 0.442 167 N N 5.045 123.747 118.700 0.005 0.000 2.500 167 N HA 0.127 nan 4.740 nan 0.000 0.291 167 N C -0.358 175.156 175.510 0.007 0.000 1.092 167 N CA 0.031 53.084 53.050 0.005 0.000 0.890 167 N CB 2.779 41.264 38.487 -0.002 0.000 1.466 167 N HN -0.219 8.138 8.380 0.003 0.025 0.507 168 A N 5.049 127.876 122.820 0.012 0.000 2.239 168 A HA -0.083 nan 4.320 nan 0.000 0.209 168 A C 0.096 177.671 177.584 -0.015 0.000 1.171 168 A CA 2.141 54.184 52.037 0.010 0.000 0.768 168 A CB -0.272 18.738 19.000 0.017 0.000 0.790 168 A HN 0.440 8.598 8.150 0.013 0.000 0.478 169 E N -2.523 117.669 120.200 -0.014 0.000 2.501 169 E HA 0.054 nan 4.350 nan 0.000 0.200 169 E C -0.919 175.667 176.600 -0.022 0.000 1.016 169 E CA -0.603 55.785 56.400 -0.021 0.000 0.921 169 E CB 0.343 30.035 29.700 -0.013 0.000 1.034 169 E HN 0.027 8.635 8.360 -0.007 -0.252 0.468 170 N N 0.986 119.673 118.700 -0.022 0.000 2.443 170 N HA 0.393 nan 4.740 nan 0.000 0.295 170 N C -2.228 173.260 175.510 -0.038 0.000 1.076 170 N CA -2.407 50.628 53.050 -0.024 0.000 0.919 170 N CB 1.347 39.821 38.487 -0.021 0.000 1.176 170 N HN -0.445 7.747 8.380 -0.017 0.178 0.487 171 P HA 0.026 nan 4.420 nan 0.000 0.272 171 P C -0.762 176.476 177.300 -0.104 0.000 1.230 171 P CA -0.378 62.680 63.100 -0.071 0.000 0.788 171 P CB 0.784 32.452 31.700 -0.053 0.000 0.949 172 R N -0.548 119.843 120.500 -0.183 0.000 2.570 172 R HA -0.396 nan 4.340 nan 0.000 0.277 172 R C 0.986 177.026 176.300 -0.434 0.000 1.039 172 R CA 1.696 57.626 56.100 -0.284 0.000 1.065 172 R CB -0.127 29.945 30.300 -0.380 0.000 0.964 172 R HN 0.351 8.517 8.270 -0.174 0.000 0.428 173 G N 2.696 111.355 108.800 -0.235 0.000 2.175 173 G HA2 -0.426 nan 3.960 nan 0.000 0.244 173 G HA3 -0.426 nan 3.960 nan 0.000 0.244 173 G C -0.126 174.838 174.900 0.107 0.000 0.982 173 G CA 0.051 45.120 45.100 -0.052 0.000 0.641 173 G HN 0.638 8.850 8.290 -0.131 0.000 0.527 174 T N 4.738 119.333 114.554 0.068 0.000 2.940 174 T HA 0.436 nan 4.350 nan 0.000 0.309 174 T C -1.327 173.470 174.700 0.162 0.000 1.056 174 T CA 2.878 65.041 62.100 0.105 0.000 1.137 174 T CB 0.002 68.868 68.868 -0.002 0.000 0.976 174 T HN -0.564 7.612 8.240 -0.011 0.057 0.547 175 F N 0.724 120.634 119.950 -0.068 0.000 2.789 175 F HA 1.144 nan 4.527 nan 0.000 0.319 175 F C -3.278 172.445 175.800 -0.128 0.000 1.168 175 F CA -2.205 55.738 58.000 -0.095 0.000 0.934 175 F CB 3.164 42.117 39.000 -0.078 0.000 1.375 175 F HN 0.116 8.291 8.300 -0.210 0.000 0.480 176 L N -7.754 113.387 121.223 -0.137 0.000 2.653 176 L HA 0.680 nan 4.340 nan 0.000 0.257 176 L C -2.343 174.609 176.870 0.136 0.000 0.969 176 L CA -0.428 54.283 54.840 -0.215 0.000 0.869 176 L CB 3.078 44.672 42.059 -0.775 0.000 1.439 176 L HN -0.159 8.155 8.230 0.141 0.000 0.414 177 V N 0.449 120.550 119.914 0.311 0.000 2.398 177 V HA 0.733 nan 4.120 nan 0.000 0.286 177 V C -1.394 174.861 176.094 0.268 0.000 1.026 177 V CA -0.957 61.541 62.300 0.330 0.000 0.868 177 V CB 0.767 32.834 31.823 0.405 0.000 0.982 177 V HN 0.785 9.147 8.190 0.466 0.107 0.443 178 R N 4.937 125.575 120.500 0.230 0.000 2.922 178 R HA 0.892 nan 4.340 nan 0.000 0.256 178 R C -1.382 175.114 176.300 0.326 0.000 1.138 178 R CA -2.712 53.476 56.100 0.145 0.000 0.995 178 R CB 2.815 33.171 30.300 0.093 0.000 1.226 178 R HN 0.728 9.151 8.270 0.254 0.000 0.481 179 E N -0.809 119.531 120.200 0.234 0.000 2.343 179 E HA 0.119 nan 4.350 nan 0.000 0.269 179 E C -0.965 175.679 176.600 0.073 0.000 1.047 179 E CA -0.651 55.849 56.400 0.167 0.000 0.874 179 E CB 1.162 30.909 29.700 0.079 0.000 1.033 179 E HN -0.211 8.227 8.360 0.130 0.000 0.409 180 S N 2.667 118.373 115.700 0.010 0.000 2.528 180 S HA -0.111 nan 4.470 nan 0.000 0.277 180 S C 0.354 174.943 174.600 -0.018 0.000 1.297 180 S CA -0.131 58.071 58.200 0.004 0.000 1.052 180 S CB 0.380 63.577 63.200 -0.006 0.000 0.917 180 S HN 0.133 8.308 8.310 -0.059 0.100 0.492 181 E N 6.466 126.655 120.200 -0.019 0.000 2.046 181 E HA -0.116 nan 4.350 nan 0.000 0.190 181 E C 0.743 177.329 176.600 -0.024 0.000 0.982 181 E CA 2.007 58.395 56.400 -0.021 0.000 0.800 181 E CB -0.001 29.684 29.700 -0.026 0.000 0.756 181 E HN 0.618 8.965 8.360 -0.022 0.000 0.449 182 T N -0.617 113.921 114.554 -0.027 0.000 2.777 182 T HA -0.037 nan 4.350 nan 0.000 0.266 182 T C 0.251 174.939 174.700 -0.019 0.000 1.040 182 T CA 1.594 63.680 62.100 -0.024 0.000 1.141 182 T CB 0.320 69.170 68.868 -0.029 0.000 0.868 182 T HN 0.029 8.250 8.240 -0.032 0.000 0.444 183 T N 5.175 119.717 114.554 -0.020 0.000 2.821 183 T HA 0.228 nan 4.350 nan 0.000 0.307 183 T C -1.314 173.366 174.700 -0.034 0.000 1.034 183 T CA -0.345 61.744 62.100 -0.019 0.000 0.953 183 T CB 0.399 69.260 68.868 -0.011 0.000 0.968 183 T HN -0.516 7.711 8.240 -0.022 0.000 0.462 184 K N 5.911 126.293 120.400 -0.031 0.000 2.489 184 K HA 0.037 nan 4.320 nan 0.000 0.278 184 K C 0.603 177.169 176.600 -0.056 0.000 1.000 184 K CA 0.690 56.952 56.287 -0.042 0.000 1.012 184 K CB -0.217 32.268 32.500 -0.025 0.000 0.903 184 K HN 0.529 8.766 8.250 -0.021 0.000 0.485 185 G N 1.283 110.026 108.800 -0.095 0.000 2.241 185 G HA2 -0.248 nan 3.960 nan 0.000 0.244 185 G HA3 -0.248 nan 3.960 nan 0.000 0.244 185 G C -1.184 173.606 174.900 -0.184 0.000 0.998 185 G CA -0.023 45.009 45.100 -0.112 0.000 0.621 185 G HN 0.577 8.802 8.290 -0.107 0.000 0.519 186 A N -0.540 122.172 122.820 -0.180 0.000 2.269 186 A HA 0.595 nan 4.320 nan 0.000 0.319 186 A C -1.548 175.886 177.584 -0.249 0.000 1.110 186 A CA -1.016 50.952 52.037 -0.115 0.000 0.847 186 A CB 2.017 21.007 19.000 -0.017 0.000 1.161 186 A HN -0.685 7.305 8.150 -0.139 0.077 0.497 187 Y N -2.365 118.017 120.300 0.138 0.000 2.730 187 Y HA 0.794 nan 4.550 nan 0.000 0.325 187 Y C -1.297 174.671 175.900 0.114 0.000 1.132 187 Y CA -1.393 56.796 58.100 0.148 0.000 1.206 187 Y CB 4.421 42.980 38.460 0.165 0.000 1.390 187 Y HN 0.343 8.821 8.280 0.329 0.000 0.555 188 C N -1.173 118.328 119.300 0.333 0.000 2.782 188 C HA 0.692 nan 4.460 nan 0.000 0.328 188 C C -2.532 172.585 174.990 0.210 0.000 1.145 188 C CA -1.431 57.722 59.018 0.225 0.000 1.358 188 C CB 2.831 30.679 27.740 0.180 0.000 1.841 188 C HN 0.456 8.940 8.230 0.424 0.000 0.477 189 L N 6.129 127.463 121.223 0.185 0.000 2.295 189 L HA 0.696 nan 4.340 nan 0.000 0.281 189 L C -2.138 174.834 176.870 0.171 0.000 1.018 189 L CA -1.040 53.890 54.840 0.151 0.000 0.841 189 L CB 2.594 44.683 42.059 0.051 0.000 1.218 189 L HN 0.814 9.166 8.230 0.203 0.000 0.424 190 S N 7.574 123.340 115.700 0.109 0.000 2.525 190 S HA 0.622 nan 4.470 nan 0.000 0.278 190 S C -1.697 172.895 174.600 -0.013 0.000 1.234 190 S CA -0.312 57.857 58.200 -0.052 0.000 1.058 190 S CB 0.994 64.169 63.200 -0.043 0.000 0.983 190 S HN -0.107 8.273 8.310 0.118 0.000 0.495 191 V N 2.813 122.696 119.914 -0.052 0.000 2.733 191 V HA 0.500 nan 4.120 nan 0.000 0.306 191 V C -1.348 174.740 176.094 -0.009 0.000 1.084 191 V CA -1.130 61.200 62.300 0.051 0.000 0.905 191 V CB 3.725 35.631 31.823 0.138 0.000 1.010 191 V HN 0.567 8.642 8.190 -0.192 0.000 0.424 192 S N 5.194 120.894 115.700 0.001 0.000 2.584 192 S HA 0.594 nan 4.470 nan 0.000 0.273 192 S C -1.476 173.130 174.600 0.011 0.000 1.311 192 S CA -1.032 57.161 58.200 -0.012 0.000 1.034 192 S CB 1.062 64.254 63.200 -0.012 0.000 0.939 192 S HN 0.860 9.185 8.310 0.024 0.000 0.513 193 D N 2.902 123.318 120.400 0.027 0.000 2.559 193 D HA 0.379 nan 4.640 nan 0.000 0.250 193 D C -2.519 173.856 176.300 0.124 0.000 1.135 193 D CA -1.023 53.015 54.000 0.064 0.000 0.955 193 D CB 4.365 45.198 40.800 0.055 0.000 1.442 193 D HN 0.454 8.832 8.370 0.013 0.000 0.471 194 F N -0.502 119.442 119.950 -0.009 0.000 2.607 194 F HA 0.318 nan 4.527 nan 0.000 0.322 194 F C -2.690 173.116 175.800 0.009 0.000 1.176 194 F CA -1.345 56.651 58.000 -0.007 0.000 0.977 194 F CB 3.556 42.547 39.000 -0.015 0.000 1.242 194 F HN 0.140 8.560 8.300 0.199 0.000 0.465 195 D N 4.116 124.259 120.400 -0.429 0.000 2.419 195 D HA 0.183 nan 4.640 nan 0.000 0.234 195 D C -0.812 175.174 176.300 -0.523 0.000 1.014 195 D CA -1.748 52.111 54.000 -0.235 0.000 0.919 195 D CB 3.197 43.919 40.800 -0.131 0.000 1.366 195 D HN 0.032 8.010 8.370 -0.654 0.000 0.490 196 N N 0.126 118.736 118.700 -0.150 0.000 2.061 196 N HA -0.283 nan 4.740 nan 0.000 0.193 196 N C 0.350 175.766 175.510 -0.157 0.000 1.030 196 N CA 2.614 55.624 53.050 -0.066 0.000 0.856 196 N CB -0.214 38.297 38.487 0.039 0.000 1.023 196 N HN 0.424 8.793 8.380 -0.019 0.000 0.424 197 A N -0.589 122.143 122.820 -0.146 0.000 1.831 197 A HA -0.038 nan 4.320 nan 0.000 0.213 197 A C 0.835 178.314 177.584 -0.174 0.000 1.223 197 A CA 1.331 53.297 52.037 -0.118 0.000 0.604 197 A CB -0.087 18.867 19.000 -0.078 0.000 0.878 197 A HN -0.134 8.117 8.150 -0.125 -0.176 0.450 198 K N -1.286 118.994 120.400 -0.200 0.000 2.365 198 K HA -0.124 nan 4.320 nan 0.000 0.199 198 K C 0.743 177.173 176.600 -0.283 0.000 1.045 198 K CA 0.165 56.338 56.287 -0.191 0.000 0.962 198 K CB -0.088 32.323 32.500 -0.149 0.000 0.759 198 K HN -0.311 8.267 8.250 -0.186 -0.440 0.469 199 G N -0.876 107.592 108.800 -0.553 0.000 2.528 199 G HA2 -0.348 nan 3.960 nan 0.000 0.262 199 G HA3 -0.348 nan 3.960 nan 0.000 0.262 199 G C -0.919 173.605 174.900 -0.626 0.000 1.200 199 G CA -0.446 44.111 45.100 -0.906 0.000 0.951 199 G HN -0.195 7.609 8.290 -0.585 0.135 0.566 200 L N 2.359 123.493 121.223 -0.147 0.000 2.462 200 L HA -0.072 nan 4.340 nan 0.000 0.272 200 L C -0.110 176.743 176.870 -0.028 0.000 1.166 200 L CA 1.159 56.033 54.840 0.056 0.000 0.880 200 L CB -0.332 41.803 42.059 0.126 0.000 1.142 200 L HN 0.193 8.405 8.230 -0.029 0.000 0.473 201 N N 1.153 119.838 118.700 -0.026 0.000 2.927 201 N HA 0.206 nan 4.740 nan 0.000 0.248 201 N C -2.567 172.913 175.510 -0.049 0.000 1.443 201 N CA -0.556 52.468 53.050 -0.043 0.000 0.870 201 N CB 3.130 41.577 38.487 -0.067 0.000 1.444 201 N HN -0.059 8.322 8.380 0.001 0.000 0.519 202 V N -0.641 119.225 119.914 -0.080 0.000 2.555 202 V HA 0.428 nan 4.120 nan 0.000 0.302 202 V C -0.218 175.721 176.094 -0.259 0.000 1.038 202 V CA -1.456 60.745 62.300 -0.166 0.000 0.887 202 V CB 1.488 33.202 31.823 -0.181 0.000 0.991 202 V HN 0.183 8.338 8.190 -0.059 0.000 0.434 203 K N 4.206 124.423 120.400 -0.305 0.000 2.138 203 K HA 0.347 nan 4.320 nan 0.000 0.263 203 K C -1.406 174.822 176.600 -0.621 0.000 0.965 203 K CA -2.281 53.769 56.287 -0.395 0.000 0.868 203 K CB 2.471 34.775 32.500 -0.327 0.000 1.083 203 K HN 0.523 8.642 8.250 -0.217 0.000 0.443 204 H N 1.449 120.267 119.070 -0.420 0.000 2.505 204 H HA 0.452 nan 4.556 nan 0.000 0.338 204 H C -0.858 174.225 175.328 -0.408 0.000 1.057 204 H CA -0.815 55.072 56.048 -0.268 0.000 1.202 204 H CB 1.651 31.331 29.762 -0.136 0.000 1.466 204 H HN 0.286 8.343 8.280 -0.371 0.000 0.499 205 Y N 3.522 123.861 120.300 0.065 0.000 2.328 205 Y HA 0.122 nan 4.550 nan 0.000 0.333 205 Y C -1.281 174.646 175.900 0.046 0.000 0.958 205 Y CA -1.564 56.551 58.100 0.025 0.000 1.167 205 Y CB 1.686 40.114 38.460 -0.055 0.000 1.151 205 Y HN 0.749 9.031 8.280 0.187 0.110 0.470 206 K N 4.395 124.895 120.400 0.167 0.000 2.355 206 K HA 0.156 nan 4.320 nan 0.000 0.270 206 K C -0.893 175.779 176.600 0.119 0.000 1.003 206 K CA 0.139 56.502 56.287 0.127 0.000 0.957 206 K CB 0.755 33.304 32.500 0.083 0.000 0.939 206 K HN 0.351 8.687 8.250 0.142 0.000 0.482 207 I N 5.454 126.100 120.570 0.127 0.000 2.418 207 I HA 0.229 nan 4.170 nan 0.000 0.287 207 I C -1.330 174.842 176.117 0.091 0.000 1.008 207 I CA -0.939 60.434 61.300 0.121 0.000 1.104 207 I CB 1.997 40.117 38.000 0.200 0.000 1.264 207 I HN 0.632 8.841 8.210 0.161 0.098 0.438 208 R N 6.589 126.965 120.500 -0.208 0.000 2.474 208 R HA 0.415 nan 4.340 nan 0.000 0.295 208 R C -1.750 174.417 176.300 -0.222 0.000 0.980 208 R CA -2.562 53.360 56.100 -0.297 0.000 0.934 208 R CB 2.021 31.913 30.300 -0.680 0.000 1.101 208 R HN 0.181 8.180 8.270 -0.451 0.000 0.469 209 K N 2.901 123.238 120.400 -0.105 0.000 2.240 209 K HA 0.267 nan 4.320 nan 0.000 0.271 209 K C -0.472 176.030 176.600 -0.164 0.000 1.018 209 K CA -1.048 55.072 56.287 -0.279 0.000 0.874 209 K CB 0.725 33.110 32.500 -0.192 0.000 1.098 209 K HN 0.144 8.364 8.250 -0.050 0.000 0.458 210 L N 6.144 127.291 121.223 -0.127 0.000 2.439 210 L HA 0.000 nan 4.340 nan 0.000 0.269 210 L C 1.775 178.611 176.870 -0.057 0.000 1.179 210 L CA 0.481 55.320 54.840 -0.002 0.000 0.828 210 L CB 0.831 42.917 42.059 0.044 0.000 1.106 210 L HN 0.688 8.684 8.230 -0.206 0.110 0.467 211 D N 1.878 122.267 120.400 -0.018 0.000 2.178 211 D HA -0.225 nan 4.640 nan 0.000 0.201 211 D C 1.063 177.346 176.300 -0.029 0.000 0.980 211 D CA 2.556 56.543 54.000 -0.022 0.000 0.842 211 D CB -0.650 40.147 40.800 -0.005 0.000 0.948 211 D HN 0.616 8.992 8.370 0.009 0.000 0.472 212 S N -1.664 114.019 115.700 -0.028 0.000 2.419 212 S HA -0.125 nan 4.470 nan 0.000 0.233 212 S C 0.807 175.383 174.600 -0.040 0.000 1.016 212 S CA 1.511 59.695 58.200 -0.026 0.000 0.974 212 S CB 0.406 63.593 63.200 -0.022 0.000 0.786 212 S HN 0.103 8.388 8.310 -0.021 0.013 0.492 213 G N -0.855 107.895 108.800 -0.084 0.000 3.345 213 G HA2 -0.161 nan 3.960 nan 0.000 0.199 213 G HA3 -0.161 nan 3.960 nan 0.000 0.199 213 G C -0.302 174.429 174.900 -0.283 0.000 1.057 213 G CA -0.342 44.681 45.100 -0.128 0.000 0.865 213 G HN -0.338 7.759 8.290 -0.094 0.136 0.449 214 G N 0.741 109.431 108.800 -0.184 0.000 2.631 214 G HA2 0.155 nan 3.960 nan 0.000 0.271 214 G HA3 0.155 nan 3.960 nan 0.000 0.271 214 G C -2.367 172.301 174.900 -0.387 0.000 1.302 214 G CA -0.446 44.570 45.100 -0.140 0.000 1.002 214 G HN -0.350 7.880 8.290 -0.099 0.000 0.519 215 F N -2.618 117.449 119.950 0.195 0.000 2.563 215 F HA 0.826 nan 4.527 nan 0.000 0.316 215 F C -1.460 174.523 175.800 0.306 0.000 1.076 215 F CA -1.236 56.878 58.000 0.190 0.000 0.921 215 F CB 4.186 43.288 39.000 0.171 0.000 1.209 215 F HN 0.236 8.769 8.300 0.389 0.000 0.462 216 Y N -3.983 116.528 120.300 0.352 0.000 2.571 216 Y HA 0.565 nan 4.550 nan 0.000 0.341 216 Y C -2.262 173.796 175.900 0.264 0.000 1.076 216 Y CA -1.543 56.731 58.100 0.290 0.000 1.029 216 Y CB 2.368 40.911 38.460 0.138 0.000 1.308 216 Y HN 0.501 8.736 8.280 -0.074 0.000 0.461 217 I N 0.514 121.352 120.570 0.448 0.000 3.718 217 I HA 0.285 nan 4.170 nan 0.000 0.297 217 I C -0.036 176.311 176.117 0.383 0.000 1.220 217 I CA 0.642 62.121 61.300 0.298 0.000 1.381 217 I CB 1.610 39.672 38.000 0.103 0.000 1.238 217 I HN 0.627 9.156 8.210 0.531 0.000 0.448 218 T N -3.876 110.894 114.554 0.360 0.000 2.864 218 T HA 0.419 nan 4.350 nan 0.000 0.289 218 T C -0.404 174.346 174.700 0.083 0.000 1.082 218 T CA -1.390 60.839 62.100 0.216 0.000 1.009 218 T CB 2.653 71.620 68.868 0.165 0.000 1.234 218 T HN -0.441 8.036 8.240 0.395 0.000 0.526 219 S N -1.312 114.379 115.700 -0.015 0.000 2.522 219 S HA -0.027 nan 4.470 nan 0.000 0.227 219 S C 0.729 175.276 174.600 -0.088 0.000 0.986 219 S CA 1.626 59.761 58.200 -0.108 0.000 0.929 219 S CB -0.071 63.070 63.200 -0.097 0.000 0.769 219 S HN 0.234 8.552 8.310 0.014 0.000 0.529 220 R N 1.378 121.855 120.500 -0.039 0.000 2.073 220 R HA -0.060 nan 4.340 nan 0.000 0.229 220 R C -0.108 176.105 176.300 -0.145 0.000 1.120 220 R CA 1.316 57.379 56.100 -0.062 0.000 0.967 220 R CB 0.806 31.102 30.300 -0.007 0.000 0.862 220 R HN -0.403 7.818 8.270 0.010 0.055 0.436 221 T N -5.256 109.179 114.554 -0.199 0.000 2.883 221 T HA 0.357 nan 4.350 nan 0.000 0.301 221 T C -2.540 171.853 174.700 -0.512 0.000 1.158 221 T CA -1.163 60.658 62.100 -0.465 0.000 1.007 221 T CB 2.689 71.082 68.868 -0.792 0.000 1.186 221 T HN -0.369 7.816 8.240 -0.091 0.000 0.499 222 Q N -0.909 118.451 119.800 -0.732 0.000 2.456 222 Q HA 0.702 nan 4.340 nan 0.000 0.283 222 Q C -1.163 174.302 176.000 -0.893 0.000 1.084 222 Q CA -1.375 54.146 55.803 -0.470 0.000 0.801 222 Q CB 3.781 32.416 28.738 -0.171 0.000 1.434 222 Q HN 0.118 7.919 8.270 -0.782 0.000 0.419 223 F N -0.679 119.316 119.950 0.074 0.000 2.551 223 F HA 0.319 nan 4.527 nan 0.000 0.316 223 F C -0.044 175.848 175.800 0.152 0.000 1.089 223 F CA -0.973 57.072 58.000 0.074 0.000 0.915 223 F CB 2.989 42.041 39.000 0.087 0.000 1.186 223 F HN 0.516 8.947 8.300 0.218 0.000 0.456 224 N N 1.801 120.661 118.700 0.266 0.000 2.521 224 N HA -0.097 nan 4.740 nan 0.000 0.188 224 N C -1.507 174.197 175.510 0.323 0.000 1.146 224 N CA 1.497 54.677 53.050 0.216 0.000 0.893 224 N CB 0.546 39.111 38.487 0.130 0.000 0.975 224 N HN 0.595 9.114 8.380 0.231 0.000 0.451 225 S N -5.100 110.835 115.700 0.393 0.000 2.565 225 S HA 0.139 nan 4.470 nan 0.000 0.269 225 S C -0.576 174.064 174.600 0.067 0.000 1.153 225 S CA -1.399 56.986 58.200 0.308 0.000 0.835 225 S CB 2.812 66.115 63.200 0.173 0.000 1.122 225 S HN -0.928 7.568 8.310 0.411 0.061 0.462 226 L N 1.258 122.293 121.223 -0.313 0.000 2.131 226 L HA -0.332 nan 4.340 nan 0.000 0.210 226 L C 1.356 178.084 176.870 -0.237 0.000 1.092 226 L CA 3.192 57.729 54.840 -0.505 0.000 0.759 226 L CB -0.327 41.372 42.059 -0.599 0.000 0.903 226 L HN 0.625 8.671 8.230 -0.306 0.000 0.435 227 Q N -1.976 117.843 119.800 0.031 0.000 2.172 227 Q HA -0.309 nan 4.340 nan 0.000 0.200 227 Q C 2.329 178.320 176.000 -0.015 0.000 0.964 227 Q CA 3.241 59.138 55.803 0.158 0.000 0.855 227 Q CB -0.985 27.929 28.738 0.293 0.000 0.918 227 Q HN 0.073 8.363 8.270 0.063 0.018 0.444 228 Q N 0.156 119.951 119.800 -0.008 0.000 2.167 228 Q HA -0.284 nan 4.340 nan 0.000 0.202 228 Q C 2.565 178.346 176.000 -0.365 0.000 0.970 228 Q CA 2.917 58.712 55.803 -0.013 0.000 0.855 228 Q CB -0.188 28.658 28.738 0.180 0.000 0.911 228 Q HN -0.596 7.700 8.270 0.043 0.000 0.438 229 L N -0.214 120.609 121.223 -0.666 0.000 2.056 229 L HA -0.338 nan 4.340 nan 0.000 0.207 229 L C 1.448 177.971 176.870 -0.579 0.000 1.078 229 L CA 3.462 57.612 54.840 -1.151 0.000 0.749 229 L CB 0.021 41.674 42.059 -0.677 0.000 0.901 229 L HN -0.490 7.438 8.230 -0.376 0.077 0.433 230 V N -1.400 118.205 119.914 -0.515 0.000 2.358 230 V HA -0.489 nan 4.120 nan 0.000 0.246 230 V C 1.908 177.809 176.094 -0.321 0.000 1.047 230 V CA 3.880 65.856 62.300 -0.541 0.000 1.035 230 V CB -0.983 30.275 31.823 -0.941 0.000 0.658 230 V HN -0.328 7.548 8.190 -0.524 0.000 0.452 231 A N -0.696 122.010 122.820 -0.191 0.000 1.908 231 A HA -0.320 nan 4.320 nan 0.000 0.218 231 A C 1.720 179.263 177.584 -0.069 0.000 1.181 231 A CA 3.069 55.060 52.037 -0.077 0.000 0.627 231 A CB -0.592 18.408 19.000 0.001 0.000 0.818 231 A HN 0.077 8.117 8.150 -0.184 0.000 0.445 232 Y N -0.598 119.545 120.300 -0.263 0.000 2.163 232 Y HA -0.432 nan 4.550 nan 0.000 0.288 232 Y C 1.632 177.395 175.900 -0.228 0.000 1.136 232 Y CA 3.884 61.849 58.100 -0.226 0.000 1.147 232 Y CB 0.522 38.759 38.460 -0.371 0.000 0.987 232 Y HN -0.404 7.784 8.280 -0.152 0.000 0.509 233 Y N -4.337 115.888 120.300 -0.125 0.000 2.529 233 Y HA -0.136 nan 4.550 nan 0.000 0.290 233 Y C 2.144 177.869 175.900 -0.293 0.000 1.177 233 Y CA 2.168 60.141 58.100 -0.211 0.000 1.305 233 Y CB -0.822 37.499 38.460 -0.230 0.000 1.047 233 Y HN -0.302 7.923 8.280 -0.092 0.000 0.522 234 S N 0.965 116.565 115.700 -0.167 0.000 2.470 234 S HA -0.130 nan 4.470 nan 0.000 0.225 234 S C 0.621 175.104 174.600 -0.196 0.000 1.006 234 S CA 3.152 61.249 58.200 -0.172 0.000 0.934 234 S CB -0.186 62.937 63.200 -0.128 0.000 0.778 234 S HN -0.244 7.795 8.310 -0.167 0.171 0.517 235 K N 0.188 120.414 120.400 -0.290 0.000 2.348 235 K HA 0.086 nan 4.320 nan 0.000 0.194 235 K C -0.706 175.391 176.600 -0.839 0.000 1.052 235 K CA 0.799 56.792 56.287 -0.489 0.000 1.004 235 K CB 1.871 34.082 32.500 -0.481 0.000 0.873 235 K HN -0.149 7.770 8.250 -0.275 0.166 0.523 236 H N -0.765 118.075 119.070 -0.383 0.000 2.934 236 H HA 0.222 nan 4.556 nan 0.000 0.340 236 H C -0.974 174.273 175.328 -0.135 0.000 1.008 236 H CA -0.702 55.145 56.048 -0.334 0.000 1.317 236 H CB 2.339 31.757 29.762 -0.574 0.000 1.670 236 H HN -0.169 7.880 8.280 -0.385 0.000 0.516 237 A N 3.799 126.633 122.820 0.022 0.000 1.902 237 A HA -0.186 nan 4.320 nan 0.000 0.217 237 A C -0.211 177.490 177.584 0.195 0.000 1.181 237 A CA 1.675 53.747 52.037 0.059 0.000 0.623 237 A CB 0.332 19.305 19.000 -0.045 0.000 0.818 237 A HN 0.499 8.622 8.150 -0.046 0.000 0.443 238 D N -4.410 116.097 120.400 0.178 0.000 2.704 238 D HA -0.330 nan 4.640 nan 0.000 0.232 238 D C -0.038 176.373 176.300 0.185 0.000 1.183 238 D CA 0.767 54.899 54.000 0.221 0.000 0.647 238 D CB -1.039 39.994 40.800 0.388 0.000 1.013 238 D HN 0.123 8.562 8.370 0.115 0.000 0.415 239 G N -4.103 104.752 108.800 0.091 0.000 2.284 239 G HA2 -0.360 nan 3.960 nan 0.000 0.230 239 G HA3 -0.360 nan 3.960 nan 0.000 0.230 239 G C -0.260 174.637 174.900 -0.005 0.000 1.021 239 G CA -0.136 44.998 45.100 0.056 0.000 0.619 239 G HN -0.239 8.095 8.290 0.073 0.000 0.510 240 L N 0.094 121.245 121.223 -0.120 0.000 2.482 240 L HA -0.172 nan 4.340 nan 0.000 0.273 240 L C 0.678 177.529 176.870 -0.031 0.000 1.228 240 L CA 0.259 54.938 54.840 -0.268 0.000 0.827 240 L CB 0.263 42.022 42.059 -0.501 0.000 1.099 240 L HN -0.179 7.839 8.230 -0.079 0.164 0.494 241 C N -3.595 115.761 119.300 0.094 0.000 2.419 241 C HA -0.217 nan 4.460 nan 0.000 0.283 241 C C -0.790 174.282 174.990 0.137 0.000 1.373 241 C CA 0.382 59.480 59.018 0.133 0.000 1.781 241 C CB 0.005 27.851 27.740 0.178 0.000 1.886 241 C HN -0.013 8.333 8.230 0.193 0.000 0.520 242 H N -2.801 116.267 119.070 -0.004 0.000 3.068 242 H HA 0.094 nan 4.556 nan 0.000 0.342 242 H C -2.069 173.225 175.328 -0.057 0.000 1.284 242 H CA -1.107 54.933 56.048 -0.013 0.000 1.181 242 H CB 1.582 31.352 29.762 0.012 0.000 1.898 242 H HN -0.735 7.548 8.280 0.068 0.038 0.540 243 R N 1.896 122.289 120.500 -0.179 0.000 2.698 243 R HA -0.041 nan 4.340 nan 0.000 0.266 243 R C -0.735 175.612 176.300 0.080 0.000 1.026 243 R CA 0.470 56.530 56.100 -0.066 0.000 1.102 243 R CB 0.553 30.778 30.300 -0.125 0.000 0.978 243 R HN 0.184 8.094 8.270 -0.600 0.000 0.436 244 L N 2.609 123.771 121.223 -0.101 0.000 2.410 244 L HA -0.060 nan 4.340 nan 0.000 0.273 244 L C 0.233 177.114 176.870 0.017 0.000 1.144 244 L CA 0.631 55.354 54.840 -0.195 0.000 0.863 244 L CB -0.671 40.912 42.059 -0.793 0.000 1.140 244 L HN 0.150 8.283 8.230 -0.162 0.000 0.463 245 T N 0.856 115.516 114.554 0.177 0.000 3.422 245 T HA 0.236 nan 4.350 nan 0.000 0.192 245 T C 0.448 175.296 174.700 0.246 0.000 0.857 245 T CA 0.042 62.243 62.100 0.168 0.000 1.400 245 T CB 1.119 70.049 68.868 0.103 0.000 1.864 245 T HN 0.421 8.673 8.240 0.224 0.123 0.415 246 T N 4.788 119.456 114.554 0.189 0.000 2.909 246 T HA 0.254 nan 4.350 nan 0.000 0.286 246 T C -0.801 173.900 174.700 0.002 0.000 1.002 246 T CA 0.227 62.395 62.100 0.114 0.000 1.074 246 T CB 1.016 69.908 68.868 0.040 0.000 0.984 246 T HN 0.039 8.364 8.240 0.142 0.000 0.495 247 V N 1.797 121.640 119.914 -0.118 0.000 2.775 247 V HA 0.145 nan 4.120 nan 0.000 0.299 247 V C 0.614 176.576 176.094 -0.220 0.000 1.062 247 V CA -0.298 61.752 62.300 -0.417 0.000 1.063 247 V CB 0.443 32.175 31.823 -0.151 0.000 0.994 247 V HN 0.114 8.305 8.190 0.002 0.000 0.483 248 C N 9.222 128.350 119.300 -0.287 0.000 2.523 248 C HA 0.006 nan 4.460 nan 0.000 0.406 248 C C -1.066 173.959 174.990 0.059 0.000 1.449 248 C CA -0.602 58.324 59.018 -0.154 0.000 1.588 248 C CB -0.717 26.785 27.740 -0.398 0.000 2.514 248 C HN 0.236 8.166 8.230 -0.500 0.000 0.606 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.139 63.100 0.065 0.000 0.800 249 P CB 0.000 31.717 31.700 0.028 0.000 0.726