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 1f1w_1_A DATA FIRST_RESID 144 DATA SEQUENCE MAEEWYFGKI TRRESERLLL NPENPRGTFL VRESETTKGA YCLSVSDFDN DATA SEQUENCE AKGLNVKHYK IRKLDSGGFY IWSRTQFSSL QQLVAYYSKH ADGLCHRLTN DATA SEQUENCE VCPT 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 144 M HA 0.000 nan 4.480 nan 0.000 0.227 144 M C 0.000 176.206 176.300 -0.156 0.000 1.140 144 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 144 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 145 A N 0.529 123.252 122.820 -0.161 0.000 2.826 145 A HA -0.203 4.116 4.320 -0.002 0.000 0.274 145 A C -0.170 177.254 177.584 -0.266 0.000 1.443 145 A CA 1.495 53.426 52.037 -0.176 0.000 0.833 145 A CB -2.556 16.367 19.000 -0.127 0.000 1.023 145 A HN 0.601 nan 8.150 nan 0.000 0.600 146 E N 0.296 120.239 120.200 -0.429 0.000 2.344 146 E HA 0.343 4.692 4.350 -0.002 0.000 0.270 146 E C 1.067 177.281 176.600 -0.642 0.000 1.021 146 E CA 0.228 56.204 56.400 -0.706 0.000 0.887 146 E CB 0.365 29.176 29.700 -1.481 0.000 0.997 146 E HN 0.562 nan 8.360 nan 0.000 0.429 147 E N 2.989 122.928 120.200 -0.435 0.000 2.160 147 E HA -0.188 4.160 4.350 -0.002 0.000 0.195 147 E C 1.125 177.659 176.600 -0.109 0.000 0.991 147 E CA 1.128 57.379 56.400 -0.248 0.000 0.810 147 E CB -0.049 29.594 29.700 -0.096 0.000 0.742 147 E HN 0.748 nan 8.360 nan 0.000 0.466 148 W N -0.357 121.000 121.300 0.095 0.000 3.047 148 W HA 0.055 4.715 4.660 -0.001 0.000 0.250 148 W C 0.249 176.989 176.519 0.368 0.000 1.314 148 W CA -0.509 56.934 57.345 0.162 0.000 1.540 148 W CB -0.500 28.992 29.460 0.052 0.000 1.127 148 W HN -0.095 nan 8.180 nan 0.000 0.679 149 Y N 1.512 121.833 120.300 0.035 0.000 2.367 149 Y HA 0.269 4.817 4.550 -0.003 0.000 0.342 149 Y C -0.053 175.931 175.900 0.139 0.000 0.979 149 Y CA -1.338 56.853 58.100 0.151 0.000 1.161 149 Y CB 0.285 38.607 38.460 -0.230 0.000 1.155 149 Y HN -0.196 nan 8.280 nan 0.000 0.503 150 F N 3.315 122.935 119.950 -0.551 0.000 2.704 150 F HA 0.298 4.824 4.527 -0.001 0.000 0.304 150 F C 1.639 177.136 175.800 -0.506 0.000 1.094 150 F CA 0.286 58.049 58.000 -0.396 0.000 1.275 150 F CB -0.092 38.798 39.000 -0.183 0.000 1.073 150 F HN 0.835 nan 8.300 nan 0.000 0.586 151 G N 1.513 109.761 108.800 -0.920 0.000 2.591 151 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.298 151 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.298 151 G C 0.496 175.352 174.900 -0.073 0.000 1.195 151 G CA 0.237 45.078 45.100 -0.433 0.000 0.989 151 G HN 0.435 nan 8.290 nan 0.000 0.551 152 K N 1.495 121.902 120.400 0.012 0.000 2.686 152 K HA 0.423 4.741 4.320 -0.002 0.000 0.244 152 K C 0.679 177.290 176.600 0.017 0.000 1.262 152 K CA 0.486 56.788 56.287 0.025 0.000 1.199 152 K CB -0.764 31.758 32.500 0.037 0.000 1.428 152 K HN 0.818 nan 8.250 nan 0.000 0.247 153 I N -2.264 118.316 120.570 0.018 0.000 2.693 153 I HA 0.376 4.545 4.170 -0.002 0.000 0.303 153 I C 0.199 176.318 176.117 0.004 0.000 1.025 153 I CA -1.042 60.272 61.300 0.023 0.000 1.086 153 I CB 1.953 39.985 38.000 0.053 0.000 1.268 153 I HN 0.169 nan 8.210 nan 0.000 0.440 154 T N 0.758 115.310 114.554 -0.004 0.000 2.754 154 T HA 0.255 4.604 4.350 -0.002 0.000 0.286 154 T C 0.997 175.679 174.700 -0.030 0.000 0.997 154 T CA -0.263 61.824 62.100 -0.021 0.000 0.982 154 T CB 1.362 70.217 68.868 -0.022 0.000 1.027 154 T HN 0.897 nan 8.240 nan 0.000 0.529 155 R N 0.070 120.533 120.500 -0.062 0.000 2.075 155 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 155 R C 2.395 178.671 176.300 -0.039 0.000 1.126 155 R CA 1.162 57.204 56.100 -0.096 0.000 0.963 155 R CB -0.188 29.989 30.300 -0.204 0.000 0.858 155 R HN 0.613 nan 8.270 nan 0.000 0.435 156 R N 0.508 120.986 120.500 -0.036 0.000 2.120 156 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 156 R C 2.089 178.387 176.300 -0.003 0.000 1.123 156 R CA 1.744 57.836 56.100 -0.014 0.000 0.975 156 R CB -0.416 29.874 30.300 -0.017 0.000 0.866 156 R HN 0.466 nan 8.270 nan 0.000 0.446 157 E N 0.384 120.580 120.200 -0.006 0.000 2.107 157 E HA -0.143 4.205 4.350 -0.002 0.000 0.191 157 E C 1.651 178.239 176.600 -0.020 0.000 0.982 157 E CA 1.375 57.773 56.400 -0.003 0.000 0.809 157 E CB 0.042 29.746 29.700 0.006 0.000 0.756 157 E HN 0.392 nan 8.360 nan 0.000 0.459 158 S N 0.131 115.819 115.700 -0.021 0.000 2.383 158 S HA -0.144 4.325 4.470 -0.002 0.000 0.227 158 S C 1.765 176.356 174.600 -0.016 0.000 1.026 158 S CA 1.099 59.270 58.200 -0.049 0.000 0.981 158 S CB -0.246 62.959 63.200 0.007 0.000 0.818 158 S HN 0.311 nan 8.310 nan 0.000 0.472 159 E N 1.144 121.368 120.200 0.041 0.000 2.152 159 E HA -0.067 4.281 4.350 -0.002 0.000 0.192 159 E C 2.366 178.968 176.600 0.003 0.000 0.983 159 E CA 0.589 57.011 56.400 0.037 0.000 0.818 159 E CB -0.202 29.544 29.700 0.076 0.000 0.758 159 E HN 0.573 nan 8.360 nan 0.000 0.467 160 R N 1.336 121.835 120.500 -0.002 0.000 2.081 160 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 160 R C 2.135 178.427 176.300 -0.014 0.000 1.131 160 R CA 1.070 57.168 56.100 -0.004 0.000 0.960 160 R CB -0.219 30.081 30.300 -0.000 0.000 0.856 160 R HN 0.179 nan 8.270 nan 0.000 0.436 161 L N 0.603 121.804 121.223 -0.037 0.000 2.109 161 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 161 L C 2.401 179.235 176.870 -0.060 0.000 1.086 161 L CA 0.874 55.681 54.840 -0.055 0.000 0.760 161 L CB -0.176 41.808 42.059 -0.126 0.000 0.910 161 L HN 0.211 nan 8.230 nan 0.000 0.437 162 L N -0.831 120.351 121.223 -0.068 0.000 2.179 162 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 162 L C 1.866 178.725 176.870 -0.018 0.000 1.096 162 L CA 0.598 55.407 54.840 -0.052 0.000 0.779 162 L CB -0.164 41.857 42.059 -0.063 0.000 0.922 162 L HN 0.238 nan 8.230 nan 0.000 0.443 163 L N 0.292 121.510 121.223 -0.009 0.000 2.660 163 L HA 0.022 4.360 4.340 -0.002 0.000 0.238 163 L C 0.787 177.667 176.870 0.016 0.000 1.161 163 L CA -0.198 54.648 54.840 0.009 0.000 0.937 163 L CB -0.699 41.365 42.059 0.009 0.000 1.122 163 L HN 0.280 nan 8.230 nan 0.000 0.435 164 N N 1.937 120.642 118.700 0.008 0.000 2.475 164 N HA 0.041 4.780 4.740 -0.002 0.000 0.267 164 N C -1.474 174.047 175.510 0.019 0.000 1.169 164 N CA -1.181 51.876 53.050 0.011 0.000 0.947 164 N CB 1.568 40.059 38.487 0.006 0.000 1.061 164 N HN -0.046 nan 8.380 nan 0.000 0.466 165 P HA -0.117 nan 4.420 nan 0.000 0.223 165 P C 0.334 177.640 177.300 0.010 0.000 1.144 165 P CA 1.258 64.373 63.100 0.025 0.000 0.783 165 P CB 0.404 32.119 31.700 0.024 0.000 0.771 166 E N -0.696 119.508 120.200 0.007 0.000 2.371 166 E HA -0.004 4.345 4.350 -0.002 0.000 0.194 166 E C 0.267 176.867 176.600 0.001 0.000 1.012 166 E CA -0.070 56.330 56.400 0.001 0.000 0.860 166 E CB -0.203 29.498 29.700 0.002 0.000 0.811 166 E HN 0.322 nan 8.360 nan 0.000 0.502 167 N N 3.093 121.797 118.700 0.006 0.000 2.468 167 N HA 0.047 4.786 4.740 -0.002 0.000 0.265 167 N C -2.173 173.341 175.510 0.007 0.000 1.199 167 N CA -0.553 52.501 53.050 0.008 0.000 0.928 167 N CB 0.297 38.789 38.487 0.009 0.000 1.059 167 N HN 0.066 nan 8.380 nan 0.000 0.467 168 P HA 0.149 nan 4.420 nan 0.000 0.274 168 P C -0.068 177.235 177.300 0.006 0.000 1.246 168 P CA -0.323 62.776 63.100 -0.001 0.000 0.795 168 P CB 1.129 32.835 31.700 0.009 0.000 1.006 169 R N 0.025 120.509 120.500 -0.027 0.000 2.623 169 R HA 0.296 4.634 4.340 -0.002 0.000 0.271 169 R C 1.285 177.580 176.300 -0.009 0.000 1.043 169 R CA 1.174 57.251 56.100 -0.040 0.000 1.083 169 R CB -0.525 29.696 30.300 -0.132 0.000 0.974 169 R HN 0.913 nan 8.270 nan 0.000 0.436 170 G N 1.792 110.626 108.800 0.057 0.000 2.157 170 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.239 170 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.239 170 G C 0.221 175.260 174.900 0.232 0.000 0.982 170 G CA 0.141 45.339 45.100 0.165 0.000 0.650 170 G HN 0.596 nan 8.290 nan 0.000 0.527 171 T N 0.998 115.646 114.554 0.156 0.000 2.926 171 T HA 0.547 4.896 4.350 -0.002 0.000 0.307 171 T C 0.000 174.814 174.700 0.190 0.000 1.059 171 T CA 1.132 63.310 62.100 0.130 0.000 1.122 171 T CB 0.691 69.579 68.868 0.033 0.000 0.972 171 T HN 1.235 nan 8.240 nan 0.000 0.545 172 F N 1.310 121.267 119.950 0.011 0.000 2.745 172 F HA 0.802 5.328 4.527 -0.002 0.000 0.316 172 F C -2.103 173.707 175.800 0.017 0.000 1.155 172 F CA -1.811 56.185 58.000 -0.008 0.000 0.937 172 F CB 0.941 39.930 39.000 -0.017 0.000 1.361 172 F HN 0.530 nan 8.300 nan 0.000 0.472 173 L N -0.449 120.837 121.223 0.106 0.000 2.775 173 L HA 0.902 5.241 4.340 -0.002 0.000 0.263 173 L C -1.996 175.064 176.870 0.316 0.000 1.017 173 L CA -1.091 53.807 54.840 0.096 0.000 0.891 173 L CB 1.554 43.403 42.059 -0.350 0.000 1.482 173 L HN 0.640 nan 8.230 nan 0.000 0.410 174 V N 1.024 121.200 119.914 0.438 0.000 2.604 174 V HA 0.908 5.027 4.120 -0.002 0.000 0.305 174 V C -0.300 175.973 176.094 0.299 0.000 1.043 174 V CA -0.365 62.196 62.300 0.434 0.000 0.888 174 V CB 1.814 34.018 31.823 0.635 0.000 0.995 174 V HN 1.028 nan 8.190 nan 0.000 0.429 175 R N 2.153 122.809 120.500 0.261 0.000 2.781 175 R HA 0.661 5.000 4.340 -0.002 0.000 0.269 175 R C -0.971 175.502 176.300 0.289 0.000 1.025 175 R CA -1.015 55.164 56.100 0.131 0.000 0.914 175 R CB 1.889 32.226 30.300 0.061 0.000 1.236 175 R HN 0.529 nan 8.270 nan 0.000 0.465 176 E N 0.886 121.205 120.200 0.198 0.000 2.390 176 E HA 0.049 4.398 4.350 -0.002 0.000 0.261 176 E C -0.430 176.162 176.600 -0.013 0.000 1.076 176 E CA -0.178 56.258 56.400 0.060 0.000 0.905 176 E CB 1.128 30.831 29.700 0.004 0.000 0.984 176 E HN 0.460 nan 8.360 nan 0.000 0.427 177 S N 0.969 116.605 115.700 -0.106 0.000 2.549 177 S HA -0.045 4.424 4.470 -0.002 0.000 0.283 177 S C 0.875 175.432 174.600 -0.070 0.000 1.320 177 S CA -0.220 57.938 58.200 -0.071 0.000 1.058 177 S CB 0.465 63.609 63.200 -0.093 0.000 0.882 177 S HN 0.585 nan 8.310 nan 0.000 0.498 178 E N 2.317 122.480 120.200 -0.061 0.000 2.489 178 E HA 0.020 4.368 4.350 -0.002 0.000 0.193 178 E C 1.159 177.726 176.600 -0.056 0.000 1.057 178 E CA 0.802 57.169 56.400 -0.055 0.000 0.866 178 E CB -0.094 29.573 29.700 -0.056 0.000 0.916 178 E HN 0.743 nan 8.360 nan 0.000 0.500 179 T N -2.773 111.745 114.554 -0.061 0.000 3.056 179 T HA 0.104 4.452 4.350 -0.002 0.000 0.243 179 T C 0.846 175.514 174.700 -0.052 0.000 0.995 179 T CA 0.158 62.225 62.100 -0.054 0.000 1.091 179 T CB 0.153 68.988 68.868 -0.055 0.000 0.990 179 T HN -0.036 nan 8.240 nan 0.000 0.464 180 T N 2.900 117.417 114.554 -0.063 0.000 2.772 180 T HA 0.550 4.899 4.350 -0.002 0.000 0.288 180 T C -0.593 174.056 174.700 -0.084 0.000 0.994 180 T CA -0.647 61.416 62.100 -0.063 0.000 0.951 180 T CB 1.744 70.578 68.868 -0.058 0.000 0.933 180 T HN 0.268 nan 8.240 nan 0.000 0.447 181 K N 2.182 122.541 120.400 -0.068 0.000 2.484 181 K HA 0.343 4.662 4.320 -0.002 0.000 0.280 181 K C 1.393 177.939 176.600 -0.089 0.000 1.013 181 K CA 1.375 57.618 56.287 -0.074 0.000 1.029 181 K CB -0.411 32.064 32.500 -0.043 0.000 0.902 181 K HN 0.815 nan 8.250 nan 0.000 0.481 182 G N 1.681 110.402 108.800 -0.131 0.000 2.199 182 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.254 182 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.254 182 G C 0.133 174.922 174.900 -0.186 0.000 0.982 182 G CA 0.170 45.201 45.100 -0.115 0.000 0.632 182 G HN 0.970 nan 8.290 nan 0.000 0.529 183 A N -0.745 121.922 122.820 -0.255 0.000 2.294 183 A HA 0.934 5.253 4.320 -0.002 0.000 0.330 183 A C -0.453 176.889 177.584 -0.404 0.000 1.133 183 A CA -0.518 51.409 52.037 -0.183 0.000 0.836 183 A CB 1.078 20.026 19.000 -0.087 0.000 1.190 183 A HN 0.712 nan 8.150 nan 0.000 0.492 184 Y N -1.350 119.023 120.300 0.121 0.000 2.773 184 Y HA 0.687 5.235 4.550 -0.002 0.000 0.323 184 Y C 0.187 176.152 175.900 0.108 0.000 1.183 184 Y CA -0.737 57.457 58.100 0.156 0.000 1.144 184 Y CB 1.832 40.435 38.460 0.237 0.000 1.340 184 Y HN 0.920 nan 8.280 nan 0.000 0.531 185 C N 1.425 120.907 119.300 0.303 0.000 2.985 185 C HA 0.722 5.180 4.460 -0.002 0.000 0.332 185 C C -1.953 173.165 174.990 0.214 0.000 1.164 185 C CA -0.782 58.358 59.018 0.202 0.000 1.347 185 C CB 0.544 28.374 27.740 0.150 0.000 1.764 185 C HN 0.766 nan 8.230 nan 0.000 0.489 186 L N 4.841 126.171 121.223 0.179 0.000 2.280 186 L HA 0.712 5.051 4.340 -0.002 0.000 0.287 186 L C -0.278 176.714 176.870 0.203 0.000 1.023 186 L CA 0.611 55.543 54.840 0.154 0.000 0.819 186 L CB 1.569 43.632 42.059 0.007 0.000 1.212 186 L HN 0.764 nan 8.230 nan 0.000 0.420 187 S N 4.661 120.460 115.700 0.165 0.000 2.449 187 S HA 0.795 5.264 4.470 -0.002 0.000 0.310 187 S C -0.642 173.986 174.600 0.047 0.000 1.096 187 S CA -0.560 57.658 58.200 0.030 0.000 1.095 187 S CB 1.474 64.692 63.200 0.030 0.000 1.007 187 S HN 0.665 nan 8.310 nan 0.000 0.474 188 V N 0.710 120.632 119.914 0.012 0.000 2.876 188 V HA 0.897 5.015 4.120 -0.002 0.000 0.312 188 V C -0.078 176.030 176.094 0.023 0.000 1.085 188 V CA -1.092 61.259 62.300 0.085 0.000 0.945 188 V CB 1.725 33.633 31.823 0.142 0.000 1.017 188 V HN 0.818 nan 8.190 nan 0.000 0.428 189 S N 1.910 117.639 115.700 0.049 0.000 2.586 189 S HA 0.808 5.277 4.470 -0.002 0.000 0.274 189 S C -0.664 173.967 174.600 0.051 0.000 1.281 189 S CA -0.125 58.093 58.200 0.031 0.000 1.035 189 S CB 1.219 64.438 63.200 0.032 0.000 0.962 189 S HN 1.459 nan 8.310 nan 0.000 0.512 190 D N 0.178 120.608 120.400 0.051 0.000 2.615 190 D HA 0.455 5.093 4.640 -0.002 0.000 0.267 190 D C -1.587 174.785 176.300 0.120 0.000 1.236 190 D CA -0.747 53.298 54.000 0.074 0.000 0.839 190 D CB 0.638 41.475 40.800 0.062 0.000 1.380 190 D HN 0.483 nan 8.370 nan 0.000 0.433 191 F N 0.622 120.560 119.950 -0.020 0.000 2.508 191 F HA 0.452 4.978 4.527 -0.002 0.000 0.325 191 F C -1.087 174.707 175.800 -0.010 0.000 1.090 191 F CA -0.652 57.338 58.000 -0.016 0.000 0.945 191 F CB 1.752 40.739 39.000 -0.021 0.000 1.156 191 F HN 0.291 nan 8.300 nan 0.000 0.463 192 D N 5.211 125.127 120.400 -0.807 0.000 2.492 192 D HA 0.153 4.791 4.640 -0.002 0.000 0.248 192 D C 0.224 176.052 176.300 -0.787 0.000 1.101 192 D CA -0.262 53.427 54.000 -0.519 0.000 0.840 192 D CB 1.242 41.853 40.800 -0.315 0.000 1.209 192 D HN 0.597 nan 8.370 nan 0.000 0.524 193 N N 2.700 121.234 118.700 -0.276 0.000 2.049 193 N HA -0.232 4.507 4.740 -0.002 0.000 0.198 193 N C 1.579 177.022 175.510 -0.111 0.000 1.030 193 N CA 1.933 54.963 53.050 -0.033 0.000 0.870 193 N CB -0.145 38.392 38.487 0.084 0.000 1.045 193 N HN 0.630 nan 8.380 nan 0.000 0.434 194 A N 1.069 123.819 122.820 -0.117 0.000 1.873 194 A HA -0.079 4.240 4.320 -0.002 0.000 0.215 194 A C 2.026 179.540 177.584 -0.118 0.000 1.186 194 A CA 1.370 53.355 52.037 -0.086 0.000 0.616 194 A CB -0.077 18.886 19.000 -0.062 0.000 0.823 194 A HN 0.171 nan 8.150 nan 0.000 0.442 195 K N -1.379 118.911 120.400 -0.184 0.000 2.354 195 K HA 0.310 4.629 4.320 -0.002 0.000 0.194 195 K C 1.092 177.552 176.600 -0.234 0.000 1.038 195 K CA 0.794 56.980 56.287 -0.167 0.000 1.052 195 K CB 0.264 32.684 32.500 -0.133 0.000 0.861 195 K HN 0.713 nan 8.250 nan 0.000 0.535 196 G N 1.588 110.098 108.800 -0.483 0.000 2.482 196 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.214 196 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.214 196 G C -0.627 173.896 174.900 -0.628 0.000 1.271 196 G CA -0.687 44.039 45.100 -0.623 0.000 0.944 196 G HN 0.099 nan 8.290 nan 0.000 0.568 197 L N 1.200 122.353 121.223 -0.116 0.000 2.490 197 L HA 0.412 4.751 4.340 -0.002 0.000 0.274 197 L C 0.649 177.488 176.870 -0.052 0.000 1.201 197 L CA 0.232 55.099 54.840 0.045 0.000 0.869 197 L CB 0.571 42.709 42.059 0.133 0.000 1.123 197 L HN 0.824 nan 8.230 nan 0.000 0.484 198 N N 1.336 120.015 118.700 -0.036 0.000 2.525 198 N HA 0.650 5.389 4.740 -0.002 0.000 0.270 198 N C -1.711 173.775 175.510 -0.040 0.000 1.321 198 N CA -0.597 52.423 53.050 -0.049 0.000 0.797 198 N CB 2.146 40.588 38.487 -0.075 0.000 1.529 198 N HN 0.146 nan 8.380 nan 0.000 0.491 199 V N 1.428 121.300 119.914 -0.070 0.000 2.487 199 V HA 0.494 4.612 4.120 -0.002 0.000 0.298 199 V C -0.497 175.450 176.094 -0.246 0.000 1.028 199 V CA -0.762 61.442 62.300 -0.160 0.000 0.860 199 V CB 1.495 33.191 31.823 -0.211 0.000 0.991 199 V HN 0.573 nan 8.190 nan 0.000 0.427 200 K N 3.747 124.002 120.400 -0.242 0.000 2.182 200 K HA 0.587 4.906 4.320 -0.002 0.000 0.262 200 K C -0.936 175.413 176.600 -0.419 0.000 0.957 200 K CA -0.760 55.368 56.287 -0.264 0.000 0.842 200 K CB 1.230 33.656 32.500 -0.125 0.000 1.099 200 K HN 0.709 nan 8.250 nan 0.000 0.438 201 H N 2.228 121.151 119.070 -0.245 0.000 2.469 201 H HA 0.247 4.802 4.556 -0.002 0.000 0.342 201 H C -1.014 174.074 175.328 -0.400 0.000 1.115 201 H CA -0.457 55.484 56.048 -0.178 0.000 1.204 201 H CB 1.082 30.779 29.762 -0.109 0.000 1.492 201 H HN 0.493 nan 8.280 nan 0.000 0.499 202 Y N 1.127 121.436 120.300 0.015 0.000 2.331 202 Y HA 0.156 4.704 4.550 -0.002 0.000 0.334 202 Y C 0.539 176.380 175.900 -0.099 0.000 0.960 202 Y CA -0.814 57.217 58.100 -0.115 0.000 1.130 202 Y CB 1.724 40.033 38.460 -0.251 0.000 1.164 202 Y HN 0.433 nan 8.280 nan 0.000 0.458 203 K N 4.383 124.775 120.400 -0.012 0.000 2.379 203 K HA 0.381 4.700 4.320 -0.002 0.000 0.284 203 K C -0.970 175.614 176.600 -0.027 0.000 1.044 203 K CA -0.005 56.275 56.287 -0.011 0.000 0.974 203 K CB 0.308 32.784 32.500 -0.039 0.000 0.962 203 K HN 0.695 nan 8.250 nan 0.000 0.474 204 I N 5.210 125.808 120.570 0.047 0.000 2.307 204 I HA 0.212 4.381 4.170 -0.002 0.000 0.289 204 I C 0.136 176.288 176.117 0.058 0.000 1.021 204 I CA -0.796 60.548 61.300 0.074 0.000 1.224 204 I CB 1.304 39.428 38.000 0.207 0.000 1.376 204 I HN 0.560 nan 8.210 nan 0.000 0.470 205 R N 6.576 126.967 120.500 -0.181 0.000 2.390 205 R HA 0.289 4.628 4.340 -0.002 0.000 0.291 205 R C -0.489 175.686 176.300 -0.208 0.000 1.070 205 R CA -0.365 55.574 56.100 -0.270 0.000 1.014 205 R CB 0.838 30.782 30.300 -0.593 0.000 1.007 205 R HN 0.483 nan 8.270 nan 0.000 0.466 206 K N 5.887 126.222 120.400 -0.108 0.000 2.339 206 K HA 0.260 4.579 4.320 -0.002 0.000 0.264 206 K C -0.747 175.718 176.600 -0.225 0.000 0.986 206 K CA -0.599 55.537 56.287 -0.252 0.000 0.866 206 K CB 0.716 33.161 32.500 -0.092 0.000 1.103 206 K HN 0.546 nan 8.250 nan 0.000 0.441 207 L N 2.942 124.014 121.223 -0.252 0.000 2.472 207 L HA 0.052 4.391 4.340 -0.002 0.000 0.260 207 L C 1.596 178.403 176.870 -0.105 0.000 1.209 207 L CA -0.616 54.155 54.840 -0.114 0.000 0.817 207 L CB 0.311 42.350 42.059 -0.033 0.000 1.106 207 L HN 0.767 nan 8.230 nan 0.000 0.479 208 D N 0.068 120.440 120.400 -0.047 0.000 2.303 208 D HA -0.316 4.323 4.640 -0.002 0.000 0.190 208 D C 1.530 177.809 176.300 -0.036 0.000 1.011 208 D CA 2.554 56.534 54.000 -0.033 0.000 0.860 208 D CB 0.163 40.956 40.800 -0.012 0.000 0.961 208 D HN 0.717 nan 8.370 nan 0.000 0.453 209 S N -2.460 113.221 115.700 -0.033 0.000 1.302 209 S HA -0.031 4.438 4.470 -0.002 0.000 0.251 209 S C 0.494 175.072 174.600 -0.037 0.000 0.713 209 S CA 1.333 59.518 58.200 -0.025 0.000 1.038 209 S CB -1.290 61.898 63.200 -0.019 0.000 1.095 209 S HN 1.010 nan 8.310 nan 0.000 0.490 210 G N 0.139 108.887 108.800 -0.087 0.000 2.728 210 G HA2 0.424 4.383 3.960 -0.002 0.000 0.294 210 G HA3 0.424 4.383 3.960 -0.002 0.000 0.294 210 G C 0.747 175.532 174.900 -0.192 0.000 1.342 210 G CA 0.522 45.551 45.100 -0.118 0.000 0.866 210 G HN 2.343 nan 8.290 nan 0.000 0.534 211 G N -2.324 106.372 108.800 -0.174 0.000 2.716 211 G HA2 0.484 4.443 3.960 -0.002 0.000 0.686 211 G HA3 0.484 4.443 3.960 -0.002 0.000 0.686 211 G C -0.636 174.050 174.900 -0.357 0.000 1.337 211 G CA 0.301 45.379 45.100 -0.037 0.000 0.829 211 G HN 1.961 nan 8.290 nan 0.000 0.599 212 F N -0.045 120.024 119.950 0.199 0.000 2.631 212 F HA 0.828 5.354 4.527 -0.002 0.000 0.308 212 F C 0.100 176.108 175.800 0.347 0.000 1.097 212 F CA -0.672 57.425 58.000 0.162 0.000 0.952 212 F CB 2.144 41.212 39.000 0.113 0.000 1.307 212 F HN 1.025 nan 8.300 nan 0.000 0.450 213 Y N -0.873 119.654 120.300 0.379 0.000 2.565 213 Y HA 0.664 5.212 4.550 -0.002 0.000 0.330 213 Y C -0.909 175.097 175.900 0.177 0.000 1.150 213 Y CA -1.221 57.079 58.100 0.333 0.000 1.055 213 Y CB 0.873 39.468 38.460 0.224 0.000 1.337 213 Y HN 0.473 nan 8.280 nan 0.000 0.457 214 I N 0.499 121.275 120.570 0.343 0.000 2.429 214 I HA 0.054 4.222 4.170 -0.002 0.000 0.247 214 I C 0.058 176.074 176.117 -0.168 0.000 1.099 214 I CA 0.491 61.697 61.300 -0.156 0.000 1.422 214 I CB 0.290 37.912 38.000 -0.631 0.000 1.112 214 I HN 0.438 nan 8.210 nan 0.000 0.430 215 W N 0.564 122.124 121.300 0.433 0.000 2.702 215 W HA 0.215 4.873 4.660 -0.002 0.000 0.331 215 W C 1.471 178.002 176.519 0.020 0.000 1.049 215 W CA -0.588 56.916 57.345 0.265 0.000 1.230 215 W CB 1.247 30.809 29.460 0.169 0.000 1.408 215 W HN 0.000 nan 8.180 nan 0.000 0.492 216 S N 1.350 116.970 115.700 -0.133 0.000 2.465 216 S HA -0.279 4.189 4.470 -0.002 0.000 0.241 216 S C 1.509 175.903 174.600 -0.343 0.000 1.000 216 S CA 1.089 58.855 58.200 -0.725 0.000 0.964 216 S CB -0.308 62.592 63.200 -0.500 0.000 0.763 216 S HN 0.600 nan 8.310 nan 0.000 0.512 217 R N 0.578 121.021 120.500 -0.095 0.000 2.276 217 R HA 0.119 4.458 4.340 -0.002 0.000 0.203 217 R C -0.278 175.950 176.300 -0.121 0.000 1.017 217 R CA 0.772 56.820 56.100 -0.087 0.000 1.010 217 R CB -0.512 29.767 30.300 -0.035 0.000 0.900 217 R HN 0.277 nan 8.270 nan 0.000 0.469 218 T N 1.575 116.074 114.554 -0.093 0.000 3.008 218 T HA 0.259 4.607 4.350 -0.002 0.000 0.328 218 T C -1.050 173.451 174.700 -0.331 0.000 1.020 218 T CA -0.706 61.248 62.100 -0.243 0.000 1.043 218 T CB 1.713 70.533 68.868 -0.079 0.000 1.010 218 T HN 0.149 nan 8.240 nan 0.000 0.466 219 Q N 1.956 121.443 119.800 -0.522 0.000 2.297 219 Q HA 0.783 5.122 4.340 -0.002 0.000 0.268 219 Q C -1.213 174.366 176.000 -0.702 0.000 1.045 219 Q CA -0.931 54.657 55.803 -0.358 0.000 0.861 219 Q CB 2.150 30.824 28.738 -0.106 0.000 1.344 219 Q HN 0.514 nan 8.270 nan 0.000 0.452 220 F N -1.044 118.999 119.950 0.155 0.000 2.599 220 F HA 0.270 4.796 4.527 -0.002 0.000 0.311 220 F C 0.832 176.756 175.800 0.208 0.000 1.076 220 F CA -0.735 57.344 58.000 0.131 0.000 0.937 220 F CB 2.056 41.132 39.000 0.126 0.000 1.282 220 F HN 0.465 nan 8.300 nan 0.000 0.460 221 S N -0.127 115.782 115.700 0.348 0.000 2.461 221 S HA 0.029 4.498 4.470 -0.002 0.000 0.228 221 S C 0.375 175.208 174.600 0.388 0.000 1.005 221 S CA 0.815 59.185 58.200 0.284 0.000 0.942 221 S CB -0.120 63.183 63.200 0.173 0.000 0.776 221 S HN 0.654 nan 8.310 nan 0.000 0.514 222 S N -0.888 115.002 115.700 0.317 0.000 2.638 222 S HA 0.545 5.014 4.470 -0.002 0.000 0.274 222 S C 0.400 174.812 174.600 -0.312 0.000 1.157 222 S CA -0.835 57.402 58.200 0.061 0.000 0.826 222 S CB 0.581 63.803 63.200 0.036 0.000 1.139 222 S HN 0.066 nan 8.310 nan 0.000 0.474 223 L N 1.252 122.072 121.223 -0.672 0.000 2.141 223 L HA -0.116 4.222 4.340 -0.002 0.000 0.209 223 L C 3.016 179.768 176.870 -0.196 0.000 1.094 223 L CA 1.614 56.123 54.840 -0.552 0.000 0.763 223 L CB -0.606 41.123 42.059 -0.550 0.000 0.908 223 L HN 0.874 nan 8.230 nan 0.000 0.437 224 Q N -0.234 119.577 119.800 0.019 0.000 2.079 224 Q HA -0.266 4.072 4.340 -0.002 0.000 0.200 224 Q C 1.976 177.945 176.000 -0.052 0.000 0.974 224 Q CA 1.360 57.259 55.803 0.160 0.000 0.840 224 Q CB -0.431 28.452 28.738 0.240 0.000 0.898 224 Q HN 0.547 nan 8.270 nan 0.000 0.430 225 Q N 0.829 120.587 119.800 -0.070 0.000 2.096 225 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 225 Q C 2.290 178.037 176.000 -0.422 0.000 0.982 225 Q CA 1.532 57.291 55.803 -0.074 0.000 0.850 225 Q CB -0.161 28.652 28.738 0.124 0.000 0.901 225 Q HN 0.476 nan 8.270 nan 0.000 0.422 226 L N 0.086 120.848 121.223 -0.769 0.000 1.989 226 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 226 L C 2.198 178.705 176.870 -0.605 0.000 1.071 226 L CA 1.177 55.255 54.840 -1.270 0.000 0.749 226 L CB -0.257 41.355 42.059 -0.745 0.000 0.890 226 L HN 0.042 nan 8.230 nan 0.000 0.431 227 V N 0.298 119.889 119.914 -0.540 0.000 2.295 227 V HA -0.312 3.806 4.120 -0.002 0.000 0.246 227 V C 2.856 178.716 176.094 -0.390 0.000 1.049 227 V CA 1.721 63.665 62.300 -0.594 0.000 1.024 227 V CB -1.155 30.025 31.823 -1.073 0.000 0.648 227 V HN 0.639 nan 8.190 nan 0.000 0.447 228 A N -0.772 121.892 122.820 -0.260 0.000 1.892 228 A HA -0.319 3.999 4.320 -0.002 0.000 0.218 228 A C 2.165 179.687 177.584 -0.103 0.000 1.188 228 A CA 2.471 54.435 52.037 -0.121 0.000 0.631 228 A CB -0.865 18.118 19.000 -0.028 0.000 0.822 228 A HN 0.650 nan 8.150 nan 0.000 0.447 229 Y N -0.822 119.336 120.300 -0.237 0.000 2.070 229 Y HA -0.265 4.283 4.550 -0.003 0.000 0.279 229 Y C 2.177 177.938 175.900 -0.231 0.000 1.134 229 Y CA 2.061 60.049 58.100 -0.187 0.000 1.113 229 Y CB -0.779 37.562 38.460 -0.199 0.000 0.981 229 Y HN 0.368 nan 8.280 nan 0.000 0.487 230 Y N -0.197 119.971 120.300 -0.221 0.000 2.483 230 Y HA -0.139 4.409 4.550 -0.003 0.000 0.291 230 Y C 2.618 178.286 175.900 -0.386 0.000 1.143 230 Y CA 1.384 59.292 58.100 -0.321 0.000 1.289 230 Y CB -0.650 37.659 38.460 -0.252 0.000 0.983 230 Y HN 0.098 nan 8.280 nan 0.000 0.556 231 S N -0.602 114.935 115.700 -0.272 0.000 2.489 231 S HA -0.066 4.403 4.470 -0.002 0.000 0.228 231 S C 1.652 176.092 174.600 -0.267 0.000 0.995 231 S CA 0.871 58.918 58.200 -0.255 0.000 0.934 231 S CB -0.013 63.069 63.200 -0.197 0.000 0.771 231 S HN 0.515 nan 8.310 nan 0.000 0.522 232 K N -0.100 120.069 120.400 -0.384 0.000 2.387 232 K HA 0.198 4.516 4.320 -0.002 0.000 0.197 232 K C -0.444 175.651 176.600 -0.841 0.000 1.127 232 K CA 0.407 56.357 56.287 -0.562 0.000 0.950 232 K CB 0.375 32.508 32.500 -0.612 0.000 1.017 232 K HN 0.353 nan 8.250 nan 0.000 0.519 233 H N -0.592 118.192 119.070 -0.477 0.000 2.689 233 H HA 0.337 4.892 4.556 -0.002 0.000 0.346 233 H C 0.340 175.493 175.328 -0.291 0.000 1.037 233 H CA -0.263 55.523 56.048 -0.438 0.000 1.234 233 H CB 2.025 31.416 29.762 -0.618 0.000 1.572 233 H HN 0.060 nan 8.280 nan 0.000 0.524 234 A N 2.184 124.966 122.820 -0.064 0.000 1.851 234 A HA -0.196 4.122 4.320 -0.002 0.000 0.216 234 A C 1.008 178.691 177.584 0.166 0.000 1.195 234 A CA 1.549 53.594 52.037 0.014 0.000 0.622 234 A CB -0.543 18.435 19.000 -0.036 0.000 0.831 234 A HN 0.970 nan 8.150 nan 0.000 0.444 235 D N -2.183 118.275 120.400 0.097 0.000 2.755 235 D HA -0.036 4.603 4.640 -0.002 0.000 0.227 235 D C 0.830 177.147 176.300 0.029 0.000 1.211 235 D CA 2.066 56.131 54.000 0.108 0.000 0.663 235 D CB -1.306 39.630 40.800 0.228 0.000 0.983 235 D HN 1.308 nan 8.370 nan 0.000 0.407 236 G N -1.030 107.675 108.800 -0.159 0.000 2.796 236 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.198 236 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.198 236 G C 0.470 175.323 174.900 -0.078 0.000 1.062 236 G CA -0.112 44.662 45.100 -0.543 0.000 0.752 236 G HN 0.468 nan 8.290 nan 0.000 0.487 237 L N 1.320 122.577 121.223 0.057 0.000 2.473 237 L HA 0.234 4.572 4.340 -0.002 0.000 0.268 237 L C 2.054 178.983 176.870 0.099 0.000 1.215 237 L CA -0.267 54.601 54.840 0.046 0.000 0.823 237 L CB 0.689 42.686 42.059 -0.104 0.000 1.099 237 L HN 0.354 nan 8.230 nan 0.000 0.483 238 C N -0.777 118.621 119.300 0.164 0.000 2.450 238 C HA -0.018 4.440 4.460 -0.002 0.000 0.279 238 C C 1.011 176.110 174.990 0.182 0.000 1.335 238 C CA 0.404 59.518 59.018 0.159 0.000 1.749 238 C CB -1.154 26.690 27.740 0.174 0.000 1.963 238 C HN 0.673 nan 8.230 nan 0.000 0.501 239 H N -0.799 118.291 119.070 0.034 0.000 3.017 239 H HA 0.332 4.887 4.556 -0.003 0.000 0.346 239 H C -0.753 174.562 175.328 -0.021 0.000 1.286 239 H CA -0.693 55.362 56.048 0.011 0.000 1.120 239 H CB 1.243 31.019 29.762 0.024 0.000 1.860 239 H HN 0.121 nan 8.280 nan 0.000 0.542 240 R N 2.302 122.509 120.500 -0.490 0.000 2.590 240 R HA 0.158 4.497 4.340 -0.002 0.000 0.274 240 R C -0.242 176.003 176.300 -0.092 0.000 1.061 240 R CA -0.396 55.522 56.100 -0.305 0.000 1.081 240 R CB 0.331 30.375 30.300 -0.426 0.000 0.984 240 R HN 0.423 nan 8.270 nan 0.000 0.448 241 L N 5.057 126.182 121.223 -0.163 0.000 2.530 241 L HA 0.015 4.354 4.340 -0.002 0.000 0.273 241 L C 1.678 178.555 176.870 0.013 0.000 1.141 241 L CA 0.016 54.735 54.840 -0.202 0.000 0.905 241 L CB 0.840 42.433 42.059 -0.776 0.000 1.202 241 L HN 0.947 nan 8.230 nan 0.000 0.473 242 T N -0.323 114.349 114.554 0.197 0.000 2.983 242 T HA 0.023 4.371 4.350 -0.002 0.000 0.250 242 T C 0.681 175.520 174.700 0.232 0.000 1.037 242 T CA 0.094 62.313 62.100 0.199 0.000 1.142 242 T CB 0.136 69.123 68.868 0.198 0.000 0.876 242 T HN 0.484 nan 8.240 nan 0.000 0.455 243 N N -0.231 118.651 118.700 0.303 0.000 2.308 243 N HA 0.427 5.166 4.740 -0.002 0.000 0.283 243 N C -1.611 173.880 175.510 -0.032 0.000 1.105 243 N CA -0.663 52.488 53.050 0.167 0.000 0.840 243 N CB 2.304 40.845 38.487 0.091 0.000 1.633 243 N HN 0.048 nan 8.380 nan 0.000 0.476 244 V N 1.914 121.759 119.914 -0.115 0.000 2.572 244 V HA 0.089 4.208 4.120 -0.002 0.000 0.291 244 V C 0.674 176.665 176.094 -0.172 0.000 1.039 244 V CA -0.680 61.430 62.300 -0.316 0.000 1.055 244 V CB 0.588 32.391 31.823 -0.033 0.000 0.969 244 V HN 0.827 nan 8.190 nan 0.000 0.482 245 C N 8.719 127.892 119.300 -0.212 0.000 2.566 245 C HA 0.356 4.814 4.460 -0.002 0.000 0.393 245 C C -1.857 173.186 174.990 0.089 0.000 1.309 245 C CA -1.530 57.438 59.018 -0.083 0.000 1.801 245 C CB -0.205 27.416 27.740 -0.198 0.000 2.493 245 C HN 0.792 nan 8.230 nan 0.000 0.575 246 P HA 0.177 nan 4.420 nan 0.000 0.265 246 P C -0.042 177.363 177.300 0.175 0.000 1.193 246 P CA 0.436 63.595 63.100 0.098 0.000 0.765 246 P CB 0.536 32.264 31.700 0.048 0.000 0.823 247 T N 0.000 114.646 114.554 0.154 0.000 3.816 247 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 247 T CA 0.000 62.187 62.100 0.146 0.000 1.349 247 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 247 T HN 0.000 nan 8.240 nan 0.000 0.658