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_A DATA FIRST_RESID 145 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 145 S HA 0.000 nan 4.470 nan 0.000 0.327 145 S C 0.000 174.511 174.600 -0.148 0.000 1.055 145 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 145 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 146 I N 7.267 127.714 120.570 -0.205 0.000 2.756 146 I HA -0.263 nan 4.170 nan 0.000 0.262 146 I C 0.470 176.385 176.117 -0.336 0.000 1.225 146 I CA 1.465 62.534 61.300 -0.385 0.000 1.472 146 I CB 0.157 37.837 38.000 -0.533 0.000 1.094 146 I HN 0.609 8.720 8.210 -0.165 0.000 0.454 147 Q N -0.477 119.235 119.800 -0.147 0.000 2.224 147 Q HA -0.256 nan 4.340 nan 0.000 0.203 147 Q C 0.915 176.885 176.000 -0.050 0.000 0.970 147 Q CA 2.392 58.197 55.803 0.003 0.000 0.865 147 Q CB -0.516 28.230 28.738 0.012 0.000 0.922 147 Q HN -0.281 7.870 8.270 -0.127 0.043 0.445 148 A N -2.747 119.997 122.820 -0.126 0.000 2.307 148 A HA 0.046 nan 4.320 nan 0.000 0.218 148 A C -0.315 177.126 177.584 -0.239 0.000 1.228 148 A CA -0.344 51.602 52.037 -0.153 0.000 0.857 148 A CB 0.448 19.375 19.000 -0.120 0.000 0.897 148 A HN -0.660 7.381 8.150 -0.136 0.028 0.495 149 E N -0.591 119.386 120.200 -0.371 0.000 2.354 149 E HA -0.011 nan 4.350 nan 0.000 0.269 149 E C 1.282 177.555 176.600 -0.545 0.000 1.036 149 E CA -0.243 55.782 56.400 -0.625 0.000 0.876 149 E CB 0.554 29.461 29.700 -1.321 0.000 1.009 149 E HN -0.620 7.360 8.360 -0.346 0.172 0.416 150 E N 6.196 126.121 120.200 -0.458 0.000 2.085 150 E HA -0.244 nan 4.350 nan 0.000 0.194 150 E C 0.180 176.718 176.600 -0.104 0.000 0.994 150 E CA 2.739 58.997 56.400 -0.236 0.000 0.801 150 E CB -0.225 29.423 29.700 -0.087 0.000 0.743 150 E HN 0.611 8.704 8.360 -0.446 0.000 0.453 151 W N -7.900 113.449 121.300 0.081 0.000 3.139 151 W HA 0.021 nan 4.660 nan 0.000 0.260 151 W C -0.905 175.810 176.519 0.326 0.000 1.312 151 W CA -1.798 55.632 57.345 0.143 0.000 1.606 151 W CB 0.081 29.610 29.460 0.115 0.000 1.118 151 W HN -0.507 7.214 8.180 -0.732 0.021 0.675 152 Y N 0.636 120.915 120.300 -0.036 0.000 2.327 152 Y HA 0.017 nan 4.550 nan 0.000 0.336 152 Y C -1.260 174.704 175.900 0.107 0.000 1.035 152 Y CA -0.348 57.830 58.100 0.129 0.000 1.165 152 Y CB 0.970 39.281 38.460 -0.250 0.000 1.181 152 Y HN -0.655 7.270 8.280 -0.312 0.168 0.494 153 F N 7.325 127.017 119.950 -0.430 0.000 2.772 153 F HA 0.173 nan 4.527 nan 0.000 0.302 153 F C 0.103 175.618 175.800 -0.475 0.000 1.136 153 F CA -1.365 56.424 58.000 -0.353 0.000 1.322 153 F CB -0.424 38.480 39.000 -0.159 0.000 0.967 153 F HN 0.742 9.057 8.300 0.025 0.000 0.513 154 G N 0.431 108.732 108.800 -0.832 0.000 2.651 154 G HA2 -0.558 nan 3.960 nan 0.000 0.315 154 G HA3 -0.558 nan 3.960 nan 0.000 0.315 154 G C -0.405 174.417 174.900 -0.130 0.000 1.258 154 G CA 0.965 45.834 45.100 -0.385 0.000 1.002 154 G HN -0.052 7.068 8.290 -1.950 0.000 0.551 155 K N 2.310 122.690 120.400 -0.032 0.000 2.577 155 K HA 0.236 nan 4.320 nan 0.000 0.210 155 K C 0.389 176.991 176.600 0.003 0.000 1.048 155 K CA -1.082 55.203 56.287 -0.002 0.000 1.188 155 K CB -0.835 31.672 32.500 0.011 0.000 0.910 155 K HN 0.142 8.378 8.250 -0.024 0.000 0.483 156 I N -2.684 117.894 120.570 0.013 0.000 2.892 156 I HA 0.022 nan 4.170 nan 0.000 0.287 156 I C -0.062 176.061 176.117 0.012 0.000 1.205 156 I CA -0.197 61.120 61.300 0.028 0.000 1.409 156 I CB 0.378 38.417 38.000 0.065 0.000 1.367 156 I HN -0.527 7.622 8.210 0.009 0.067 0.597 157 T N -1.997 112.559 114.554 0.005 0.000 2.816 157 T HA 0.130 nan 4.350 nan 0.000 0.282 157 T C 1.118 175.809 174.700 -0.016 0.000 0.993 157 T CA -1.066 61.028 62.100 -0.010 0.000 0.994 157 T CB 1.712 70.573 68.868 -0.013 0.000 1.025 157 T HN -0.193 8.052 8.240 0.009 0.000 0.529 158 R N 2.697 123.170 120.500 -0.045 0.000 2.083 158 R HA -0.420 nan 4.340 nan 0.000 0.237 158 R C 2.033 178.312 176.300 -0.035 0.000 1.137 158 R CA 3.837 59.885 56.100 -0.086 0.000 0.951 158 R CB -0.183 30.014 30.300 -0.171 0.000 0.851 158 R HN 0.572 9.207 8.270 -0.052 -0.396 0.434 159 R N -1.200 119.283 120.500 -0.029 0.000 2.081 159 R HA -0.313 nan 4.340 nan 0.000 0.235 159 R C 2.002 178.304 176.300 0.003 0.000 1.131 159 R CA 3.283 59.377 56.100 -0.009 0.000 0.960 159 R CB -0.454 29.838 30.300 -0.013 0.000 0.856 159 R HN 0.027 8.274 8.270 -0.038 0.000 0.436 160 E N -1.138 119.063 120.200 0.001 0.000 2.110 160 E HA -0.267 nan 4.350 nan 0.000 0.193 160 E C 2.405 178.999 176.600 -0.011 0.000 0.988 160 E CA 2.773 59.175 56.400 0.003 0.000 0.804 160 E CB -0.658 29.049 29.700 0.011 0.000 0.745 160 E HN -0.170 8.188 8.360 -0.003 0.000 0.458 161 S N -0.672 115.021 115.700 -0.012 0.000 2.383 161 S HA -0.299 nan 4.470 nan 0.000 0.227 161 S C 2.298 176.884 174.600 -0.022 0.000 1.026 161 S CA 3.969 62.139 58.200 -0.050 0.000 0.981 161 S CB -0.600 62.599 63.200 -0.002 0.000 0.818 161 S HN -0.215 8.097 8.310 0.004 0.000 0.472 162 E N 2.588 122.812 120.200 0.040 0.000 2.072 162 E HA -0.323 nan 4.350 nan 0.000 0.191 162 E C 2.103 178.703 176.600 0.000 0.000 0.985 162 E CA 2.912 59.333 56.400 0.036 0.000 0.801 162 E CB -0.345 29.399 29.700 0.072 0.000 0.750 162 E HN -0.590 7.806 8.360 0.060 0.000 0.452 163 R N -0.050 120.449 120.500 -0.002 0.000 2.105 163 R HA -0.264 nan 4.340 nan 0.000 0.239 163 R C 2.309 178.597 176.300 -0.020 0.000 1.135 163 R CA 3.061 59.157 56.100 -0.006 0.000 0.967 163 R CB -0.073 30.226 30.300 -0.002 0.000 0.861 163 R HN -0.289 7.913 8.270 0.004 0.070 0.442 164 L N -2.352 118.845 121.223 -0.043 0.000 2.156 164 L HA -0.240 nan 4.340 nan 0.000 0.208 164 L C 1.707 178.531 176.870 -0.077 0.000 1.095 164 L CA 2.516 57.317 54.840 -0.066 0.000 0.770 164 L CB 0.448 42.429 42.059 -0.130 0.000 0.914 164 L HN -0.086 8.022 8.230 -0.049 0.093 0.439 165 L N -3.582 117.593 121.223 -0.080 0.000 2.249 165 L HA -0.081 nan 4.340 nan 0.000 0.207 165 L C 0.461 177.308 176.870 -0.038 0.000 1.090 165 L CA 1.498 56.295 54.840 -0.071 0.000 0.802 165 L CB 0.890 42.901 42.059 -0.080 0.000 0.947 165 L HN -0.584 7.508 8.230 -0.074 0.093 0.453 166 L N -0.981 120.228 121.223 -0.023 0.000 2.404 166 L HA -0.084 nan 4.340 nan 0.000 0.277 166 L C -1.483 175.381 176.870 -0.010 0.000 1.184 166 L CA 0.004 54.840 54.840 -0.007 0.000 1.013 166 L CB -1.780 40.281 42.059 0.003 0.000 1.318 166 L HN -0.468 7.747 8.230 -0.024 0.000 0.435 167 N N 2.886 121.577 118.700 -0.015 0.000 2.493 167 N HA 0.107 nan 4.740 nan 0.000 0.279 167 N C 0.173 175.669 175.510 -0.024 0.000 1.082 167 N CA 0.157 53.197 53.050 -0.018 0.000 0.963 167 N CB 3.109 41.584 38.487 -0.019 0.000 1.627 167 N HN -0.543 7.828 8.380 -0.015 0.000 0.499 168 A N 6.442 129.245 122.820 -0.029 0.000 2.023 168 A HA -0.291 nan 4.320 nan 0.000 0.223 168 A C 0.889 178.447 177.584 -0.043 0.000 1.180 168 A CA 2.757 54.768 52.037 -0.043 0.000 0.659 168 A CB -0.362 18.614 19.000 -0.041 0.000 0.817 168 A HN 0.542 8.678 8.150 -0.024 0.000 0.466 169 E N -1.816 118.365 120.200 -0.032 0.000 2.274 169 E HA -0.222 nan 4.350 nan 0.000 0.194 169 E C 0.318 176.902 176.600 -0.027 0.000 0.996 169 E CA 0.478 56.861 56.400 -0.027 0.000 0.840 169 E CB 0.603 30.291 29.700 -0.019 0.000 0.772 169 E HN -0.392 8.206 8.360 -0.027 -0.254 0.491 170 N N 0.845 119.527 118.700 -0.029 0.000 2.434 170 N HA 0.273 nan 4.740 nan 0.000 0.272 170 N C -2.200 173.290 175.510 -0.033 0.000 1.040 170 N CA -1.620 51.413 53.050 -0.028 0.000 0.956 170 N CB -0.311 38.159 38.487 -0.030 0.000 1.108 170 N HN -0.348 7.852 8.380 -0.031 0.162 0.481 171 P HA -0.002 nan 4.420 nan 0.000 0.272 171 P C -0.927 176.325 177.300 -0.080 0.000 1.240 171 P CA -0.350 62.722 63.100 -0.046 0.000 0.791 171 P CB 0.805 32.493 31.700 -0.021 0.000 0.978 172 R N -0.823 119.582 120.500 -0.158 0.000 2.489 172 R HA -0.303 nan 4.340 nan 0.000 0.287 172 R C 0.777 176.812 176.300 -0.442 0.000 1.053 172 R CA 1.213 57.137 56.100 -0.293 0.000 1.036 172 R CB -0.385 29.648 30.300 -0.445 0.000 0.966 172 R HN 0.308 8.495 8.270 -0.138 0.000 0.432 173 G N 3.319 112.002 108.800 -0.194 0.000 2.179 173 G HA2 -0.359 nan 3.960 nan 0.000 0.220 173 G HA3 -0.359 nan 3.960 nan 0.000 0.220 173 G C -0.263 174.749 174.900 0.186 0.000 0.990 173 G CA -0.166 44.978 45.100 0.074 0.000 0.646 173 G HN 0.653 8.877 8.290 -0.110 0.000 0.517 174 T N 4.876 119.494 114.554 0.105 0.000 2.916 174 T HA 0.474 nan 4.350 nan 0.000 0.303 174 T C -1.394 173.407 174.700 0.168 0.000 1.025 174 T CA 2.425 64.584 62.100 0.099 0.000 1.142 174 T CB -0.082 68.785 68.868 -0.002 0.000 0.947 174 T HN -0.618 7.592 8.240 0.025 0.045 0.544 175 F N 1.178 121.121 119.950 -0.011 0.000 2.715 175 F HA 1.166 nan 4.527 nan 0.000 0.318 175 F C -3.231 172.561 175.800 -0.014 0.000 1.141 175 F CA -2.331 55.654 58.000 -0.025 0.000 0.950 175 F CB 3.376 42.367 39.000 -0.015 0.000 1.374 175 F HN 0.383 8.503 8.300 -0.299 0.000 0.477 176 L N -6.758 114.497 121.223 0.053 0.000 2.622 176 L HA 0.744 nan 4.340 nan 0.000 0.258 176 L C -2.281 174.755 176.870 0.276 0.000 0.996 176 L CA -0.865 53.989 54.840 0.024 0.000 0.858 176 L CB 3.147 44.927 42.059 -0.465 0.000 1.449 176 L HN 0.407 8.773 8.230 0.227 0.000 0.411 177 V N -0.244 119.921 119.914 0.418 0.000 2.513 177 V HA 0.806 nan 4.120 nan 0.000 0.299 177 V C -1.571 174.732 176.094 0.348 0.000 1.035 177 V CA -1.098 61.461 62.300 0.432 0.000 0.889 177 V CB 1.281 33.452 31.823 0.580 0.000 0.988 177 V HN 0.139 8.658 8.190 0.548 0.000 0.440 178 R N 3.149 123.832 120.500 0.305 0.000 2.781 178 R HA 0.825 nan 4.340 nan 0.000 0.268 178 R C -1.727 174.748 176.300 0.291 0.000 1.047 178 R CA -1.899 54.283 56.100 0.137 0.000 0.925 178 R CB 2.592 32.928 30.300 0.060 0.000 1.246 178 R HN 0.812 9.289 8.270 0.346 0.000 0.456 179 E N -0.502 119.784 120.200 0.143 0.000 2.349 179 E HA 0.100 nan 4.350 nan 0.000 0.265 179 E C -0.981 175.623 176.600 0.007 0.000 1.064 179 E CA -0.103 56.312 56.400 0.025 0.000 0.886 179 E CB 1.196 30.885 29.700 -0.018 0.000 1.036 179 E HN -0.081 8.311 8.360 0.052 0.000 0.413 180 S N 2.724 118.399 115.700 -0.042 0.000 2.528 180 S HA -0.072 nan 4.470 nan 0.000 0.277 180 S C 0.402 174.979 174.600 -0.038 0.000 1.297 180 S CA -0.014 58.172 58.200 -0.022 0.000 1.052 180 S CB 0.709 63.895 63.200 -0.023 0.000 0.917 180 S HN -0.006 8.231 8.310 -0.122 0.000 0.492 181 E N 5.784 125.964 120.200 -0.034 0.000 2.158 181 E HA 0.016 nan 4.350 nan 0.000 0.191 181 E C 0.671 177.252 176.600 -0.032 0.000 0.982 181 E CA 1.687 58.068 56.400 -0.032 0.000 0.823 181 E CB -0.100 29.580 29.700 -0.033 0.000 0.766 181 E HN 0.470 8.809 8.360 -0.036 0.000 0.468 182 T N 0.119 114.652 114.554 -0.035 0.000 3.081 182 T HA 0.129 nan 4.350 nan 0.000 0.255 182 T C -1.049 173.637 174.700 -0.023 0.000 1.113 182 T CA 0.981 63.063 62.100 -0.030 0.000 1.082 182 T CB 0.667 69.513 68.868 -0.037 0.000 0.939 182 T HN -0.233 7.952 8.240 -0.039 0.032 0.506 183 T N 3.713 118.251 114.554 -0.026 0.000 3.066 183 T HA 0.223 nan 4.350 nan 0.000 0.318 183 T C -1.438 173.240 174.700 -0.037 0.000 0.979 183 T CA -0.098 61.989 62.100 -0.021 0.000 1.025 183 T CB 1.138 69.999 68.868 -0.013 0.000 1.002 183 T HN -0.447 7.730 8.240 -0.033 0.044 0.453 184 K N 5.132 125.513 120.400 -0.032 0.000 2.237 184 K HA 0.284 nan 4.320 nan 0.000 0.270 184 K C 0.489 177.060 176.600 -0.048 0.000 1.015 184 K CA 0.250 56.511 56.287 -0.044 0.000 0.949 184 K CB 0.040 32.525 32.500 -0.025 0.000 0.976 184 K HN 0.381 8.619 8.250 -0.021 0.000 0.472 185 G N -0.026 108.725 108.800 -0.082 0.000 2.234 185 G HA2 -0.259 nan 3.960 nan 0.000 0.260 185 G HA3 -0.259 nan 3.960 nan 0.000 0.260 185 G C -1.009 173.824 174.900 -0.111 0.000 0.987 185 G CA -0.069 44.989 45.100 -0.070 0.000 0.625 185 G HN 0.547 8.776 8.290 -0.101 0.000 0.532 186 A N 0.112 122.855 122.820 -0.129 0.000 2.281 186 A HA 0.443 nan 4.320 nan 0.000 0.329 186 A C -1.732 175.715 177.584 -0.228 0.000 1.122 186 A CA -0.922 51.074 52.037 -0.069 0.000 0.850 186 A CB 1.889 20.890 19.000 0.000 0.000 1.207 186 A HN -0.613 7.402 8.150 -0.110 0.069 0.495 187 Y N -2.170 118.211 120.300 0.135 0.000 2.699 187 Y HA 0.808 nan 4.550 nan 0.000 0.326 187 Y C -1.147 174.828 175.900 0.124 0.000 1.141 187 Y CA -1.361 56.834 58.100 0.158 0.000 1.246 187 Y CB 4.243 42.816 38.460 0.188 0.000 1.426 187 Y HN -0.026 8.459 8.280 0.342 0.000 0.559 188 C N -1.479 118.020 119.300 0.332 0.000 2.891 188 C HA 0.607 nan 4.460 nan 0.000 0.342 188 C C -2.521 172.613 174.990 0.241 0.000 1.126 188 C CA -1.326 57.831 59.018 0.233 0.000 1.322 188 C CB 2.924 30.769 27.740 0.174 0.000 1.763 188 C HN 0.517 9.004 8.230 0.428 0.000 0.491 189 L N 6.442 127.795 121.223 0.216 0.000 2.276 189 L HA 0.679 nan 4.340 nan 0.000 0.286 189 L C -2.365 174.636 176.870 0.217 0.000 1.024 189 L CA -1.173 53.780 54.840 0.189 0.000 0.826 189 L CB 2.253 44.357 42.059 0.074 0.000 1.211 189 L HN 0.584 8.949 8.230 0.225 0.000 0.422 190 S N 8.294 124.092 115.700 0.164 0.000 2.462 190 S HA 0.620 nan 4.470 nan 0.000 0.294 190 S C -1.723 172.909 174.600 0.053 0.000 1.144 190 S CA -0.290 57.923 58.200 0.023 0.000 1.088 190 S CB 1.179 64.387 63.200 0.014 0.000 1.009 190 S HN 0.631 9.046 8.310 0.174 0.000 0.484 191 V N 4.174 124.098 119.914 0.017 0.000 2.588 191 V HA 0.656 nan 4.120 nan 0.000 0.304 191 V C -1.304 174.799 176.094 0.014 0.000 1.042 191 V CA -1.651 60.704 62.300 0.091 0.000 0.877 191 V CB 2.695 34.612 31.823 0.157 0.000 0.996 191 V HN 0.178 8.314 8.190 -0.090 0.000 0.425 192 S N 4.659 120.370 115.700 0.017 0.000 2.584 192 S HA 0.665 nan 4.470 nan 0.000 0.273 192 S C -1.240 173.364 174.600 0.007 0.000 1.311 192 S CA -0.701 57.496 58.200 -0.005 0.000 1.034 192 S CB 1.127 64.320 63.200 -0.011 0.000 0.939 192 S HN 0.788 9.125 8.310 0.045 0.000 0.513 193 D N 2.609 123.021 120.400 0.020 0.000 2.579 193 D HA 0.370 nan 4.640 nan 0.000 0.257 193 D C -2.461 173.898 176.300 0.098 0.000 1.176 193 D CA -0.850 53.171 54.000 0.035 0.000 0.914 193 D CB 4.251 45.069 40.800 0.029 0.000 1.431 193 D HN 0.399 8.781 8.370 0.019 0.000 0.454 194 F N -0.243 119.691 119.950 -0.028 0.000 2.588 194 F HA 0.454 nan 4.527 nan 0.000 0.318 194 F C -2.852 172.947 175.800 -0.001 0.000 1.155 194 F CA -1.654 56.334 58.000 -0.019 0.000 0.967 194 F CB 3.889 42.872 39.000 -0.028 0.000 1.236 194 F HN 0.072 8.413 8.300 0.069 0.000 0.455 195 D N 4.177 123.944 120.400 -1.056 0.000 2.619 195 D HA 0.247 nan 4.640 nan 0.000 0.241 195 D C -0.350 175.271 176.300 -1.131 0.000 1.087 195 D CA -2.015 51.442 54.000 -0.906 0.000 0.851 195 D CB 2.953 43.530 40.800 -0.372 0.000 1.474 195 D HN 0.281 8.220 8.370 -0.717 0.000 0.478 196 N N 2.110 120.354 118.700 -0.760 0.000 2.137 196 N HA -0.304 nan 4.740 nan 0.000 0.190 196 N C 0.329 175.788 175.510 -0.085 0.000 1.017 196 N CA 2.582 55.486 53.050 -0.243 0.000 0.859 196 N CB -0.445 38.009 38.487 -0.056 0.000 1.002 196 N HN 0.495 8.525 8.380 -0.583 0.000 0.428 197 A N -0.060 122.686 122.820 -0.123 0.000 1.832 197 A HA -0.134 nan 4.320 nan 0.000 0.214 197 A C 1.295 178.861 177.584 -0.031 0.000 1.204 197 A CA 1.818 53.823 52.037 -0.053 0.000 0.606 197 A CB 0.148 19.115 19.000 -0.056 0.000 0.849 197 A HN -0.026 8.120 8.150 -0.183 -0.106 0.445 198 K N -2.853 117.510 120.400 -0.062 0.000 2.426 198 K HA 0.026 nan 4.320 nan 0.000 0.193 198 K C 0.655 177.270 176.600 0.026 0.000 1.028 198 K CA -0.833 55.441 56.287 -0.021 0.000 1.047 198 K CB 0.136 32.616 32.500 -0.034 0.000 0.821 198 K HN -0.220 8.463 8.250 -0.112 -0.500 0.513 199 G N -0.791 108.046 108.800 0.062 0.000 2.498 199 G HA2 -0.366 nan 3.960 nan 0.000 0.251 199 G HA3 -0.366 nan 3.960 nan 0.000 0.251 199 G C -1.623 173.487 174.900 0.350 0.000 1.170 199 G CA -0.396 44.901 45.100 0.329 0.000 0.944 199 G HN -0.093 8.123 8.290 -0.059 0.039 0.567 200 L N 2.563 123.956 121.223 0.284 0.000 2.360 200 L HA 0.052 nan 4.340 nan 0.000 0.276 200 L C -0.215 176.708 176.870 0.088 0.000 1.121 200 L CA 0.372 55.327 54.840 0.192 0.000 0.845 200 L CB 0.016 42.139 42.059 0.108 0.000 1.143 200 L HN 0.151 8.513 8.230 0.221 0.000 0.452 201 N N 1.489 120.219 118.700 0.051 0.000 2.647 201 N HA 0.257 nan 4.740 nan 0.000 0.266 201 N C -2.536 172.965 175.510 -0.015 0.000 1.373 201 N CA -0.955 52.101 53.050 0.011 0.000 0.807 201 N CB 3.438 41.921 38.487 -0.008 0.000 1.513 201 N HN 0.323 8.632 8.380 0.063 0.108 0.505 202 V N -0.824 119.062 119.914 -0.048 0.000 2.604 202 V HA 0.411 nan 4.120 nan 0.000 0.305 202 V C -0.213 175.743 176.094 -0.229 0.000 1.043 202 V CA -1.354 60.860 62.300 -0.144 0.000 0.888 202 V CB 1.638 33.362 31.823 -0.165 0.000 0.995 202 V HN 0.153 8.328 8.190 -0.024 0.000 0.429 203 K N 4.307 124.542 120.400 -0.275 0.000 2.156 203 K HA 0.405 nan 4.320 nan 0.000 0.254 203 K C -1.510 174.765 176.600 -0.542 0.000 0.950 203 K CA -2.570 53.522 56.287 -0.325 0.000 0.849 203 K CB 2.683 35.031 32.500 -0.253 0.000 1.100 203 K HN 0.372 8.506 8.250 -0.194 0.000 0.434 204 H N 0.846 119.697 119.070 -0.364 0.000 2.609 204 H HA 0.567 nan 4.556 nan 0.000 0.344 204 H C -0.825 174.286 175.328 -0.361 0.000 1.040 204 H CA -0.862 55.060 56.048 -0.210 0.000 1.216 204 H CB 2.062 31.760 29.762 -0.107 0.000 1.529 204 H HN 0.234 8.346 8.280 -0.280 0.000 0.519 205 Y N 2.665 123.012 120.300 0.078 0.000 2.328 205 Y HA 0.138 nan 4.550 nan 0.000 0.336 205 Y C -1.184 174.744 175.900 0.047 0.000 0.960 205 Y CA -1.537 56.582 58.100 0.031 0.000 1.134 205 Y CB 1.883 40.314 38.460 -0.048 0.000 1.166 205 Y HN 0.875 9.335 8.280 0.300 0.000 0.464 206 K N 3.744 124.238 120.400 0.157 0.000 2.355 206 K HA 0.142 nan 4.320 nan 0.000 0.270 206 K C -0.804 175.864 176.600 0.114 0.000 1.003 206 K CA 0.001 56.360 56.287 0.121 0.000 0.957 206 K CB 0.846 33.391 32.500 0.075 0.000 0.939 206 K HN 0.352 8.677 8.250 0.126 0.000 0.482 207 I N 5.391 126.039 120.570 0.129 0.000 2.382 207 I HA 0.204 nan 4.170 nan 0.000 0.286 207 I C -1.070 175.096 176.117 0.080 0.000 1.002 207 I CA -0.900 60.468 61.300 0.113 0.000 1.135 207 I CB 1.382 39.501 38.000 0.197 0.000 1.288 207 I HN 0.620 8.825 8.210 0.172 0.108 0.448 208 R N 6.994 127.348 120.500 -0.244 0.000 2.532 208 R HA 0.373 nan 4.340 nan 0.000 0.272 208 R C -1.651 174.557 176.300 -0.154 0.000 1.032 208 R CA -2.204 53.723 56.100 -0.289 0.000 1.089 208 R CB 1.671 31.566 30.300 -0.675 0.000 1.098 208 R HN 0.417 8.386 8.270 -0.502 0.000 0.526 209 K N 1.411 121.793 120.400 -0.029 0.000 2.235 209 K HA 0.309 nan 4.320 nan 0.000 0.266 209 K C -0.619 175.933 176.600 -0.081 0.000 0.980 209 K CA -1.368 54.832 56.287 -0.144 0.000 0.849 209 K CB 0.636 33.115 32.500 -0.036 0.000 1.098 209 K HN 0.130 8.385 8.250 0.007 0.000 0.445 210 L N 6.674 127.844 121.223 -0.088 0.000 2.416 210 L HA 0.077 nan 4.340 nan 0.000 0.272 210 L C 1.494 178.334 176.870 -0.049 0.000 1.161 210 L CA 0.113 54.962 54.840 0.015 0.000 0.845 210 L CB 0.389 42.460 42.059 0.020 0.000 1.119 210 L HN 0.424 8.416 8.230 -0.206 0.115 0.464 211 D N 3.439 123.832 120.400 -0.011 0.000 2.182 211 D HA -0.333 nan 4.640 nan 0.000 0.201 211 D C 0.356 176.639 176.300 -0.028 0.000 0.986 211 D CA 2.852 56.842 54.000 -0.017 0.000 0.847 211 D CB -0.826 39.975 40.800 0.001 0.000 0.942 211 D HN 0.604 8.984 8.370 0.017 0.000 0.467 212 S N -2.961 112.722 115.700 -0.029 0.000 2.547 212 S HA -0.147 nan 4.470 nan 0.000 0.235 212 S C 0.423 174.996 174.600 -0.045 0.000 0.980 212 S CA 0.049 58.231 58.200 -0.029 0.000 0.941 212 S CB -0.096 63.090 63.200 -0.024 0.000 0.763 212 S HN -0.227 8.051 8.310 -0.021 0.019 0.532 213 G N 0.134 108.881 108.800 -0.087 0.000 3.330 213 G HA2 -0.200 nan 3.960 nan 0.000 0.197 213 G HA3 -0.200 nan 3.960 nan 0.000 0.197 213 G C -0.307 174.449 174.900 -0.239 0.000 1.284 213 G CA -0.083 44.950 45.100 -0.113 0.000 0.921 213 G HN -0.103 7.944 8.290 -0.106 0.180 0.466 214 G N 0.946 109.641 108.800 -0.175 0.000 2.529 214 G HA2 0.187 nan 3.960 nan 0.000 0.277 214 G HA3 0.187 nan 3.960 nan 0.000 0.277 214 G C -2.223 172.374 174.900 -0.504 0.000 1.383 214 G CA -0.353 44.649 45.100 -0.162 0.000 1.050 214 G HN -0.345 7.886 8.290 -0.098 0.000 0.526 215 F N -2.859 117.204 119.950 0.187 0.000 2.591 215 F HA 0.725 nan 4.527 nan 0.000 0.309 215 F C -1.795 174.185 175.800 0.299 0.000 1.098 215 F CA -0.985 57.124 58.000 0.183 0.000 0.937 215 F CB 4.515 43.606 39.000 0.151 0.000 1.250 215 F HN 0.118 8.596 8.300 0.296 0.000 0.447 216 Y N -3.484 117.023 120.300 0.345 0.000 2.571 216 Y HA 0.505 nan 4.550 nan 0.000 0.341 216 Y C -2.182 173.866 175.900 0.247 0.000 1.076 216 Y CA -1.280 56.980 58.100 0.268 0.000 1.029 216 Y CB 2.430 40.953 38.460 0.104 0.000 1.308 216 Y HN 0.647 8.911 8.280 -0.027 0.000 0.461 217 I N 0.359 121.157 120.570 0.380 0.000 3.443 217 I HA 0.204 nan 4.170 nan 0.000 0.277 217 I C 0.237 176.570 176.117 0.360 0.000 1.169 217 I CA 1.005 62.457 61.300 0.253 0.000 1.419 217 I CB 1.414 39.469 38.000 0.092 0.000 1.331 217 I HN 0.638 9.143 8.210 0.492 0.000 0.458 218 T N -3.127 111.631 114.554 0.338 0.000 2.888 218 T HA 0.384 nan 4.350 nan 0.000 0.288 218 T C 0.180 174.933 174.700 0.088 0.000 1.063 218 T CA -1.573 60.656 62.100 0.216 0.000 1.010 218 T CB 2.114 71.080 68.868 0.164 0.000 1.214 218 T HN -0.455 7.995 8.240 0.351 0.000 0.533 219 S N -1.515 114.180 115.700 -0.008 0.000 2.522 219 S HA -0.046 nan 4.470 nan 0.000 0.227 219 S C 0.731 175.275 174.600 -0.093 0.000 0.986 219 S CA 1.577 59.715 58.200 -0.103 0.000 0.929 219 S CB -0.090 63.057 63.200 -0.088 0.000 0.769 219 S HN 0.235 8.559 8.310 0.023 0.000 0.529 220 R N 1.108 121.578 120.500 -0.050 0.000 2.073 220 R HA -0.097 nan 4.340 nan 0.000 0.234 220 R C -0.117 176.086 176.300 -0.161 0.000 1.134 220 R CA 1.748 57.806 56.100 -0.071 0.000 0.952 220 R CB 0.760 31.049 30.300 -0.019 0.000 0.850 220 R HN -0.478 7.733 8.270 -0.001 0.058 0.433 221 T N -1.059 113.346 114.554 -0.248 0.000 2.900 221 T HA 0.330 nan 4.350 nan 0.000 0.303 221 T C -2.517 171.828 174.700 -0.591 0.000 1.142 221 T CA -0.658 61.148 62.100 -0.490 0.000 1.007 221 T CB 2.975 71.357 68.868 -0.811 0.000 1.156 221 T HN -0.089 8.053 8.240 -0.163 0.000 0.490 222 Q N -0.395 118.994 119.800 -0.685 0.000 2.496 222 Q HA 0.802 nan 4.340 nan 0.000 0.286 222 Q C -1.536 173.940 176.000 -0.872 0.000 1.103 222 Q CA -2.014 53.470 55.803 -0.530 0.000 0.813 222 Q CB 2.884 31.512 28.738 -0.183 0.000 1.444 222 Q HN 0.153 8.057 8.270 -0.608 0.000 0.443 223 F N -3.099 116.900 119.950 0.082 0.000 2.599 223 F HA 0.294 nan 4.527 nan 0.000 0.311 223 F C -0.737 175.157 175.800 0.157 0.000 1.076 223 F CA -0.864 57.185 58.000 0.082 0.000 0.937 223 F CB 3.956 43.008 39.000 0.085 0.000 1.282 223 F HN 0.440 8.839 8.300 0.165 0.000 0.460 224 N N 1.197 120.089 118.700 0.319 0.000 2.463 224 N HA -0.106 nan 4.740 nan 0.000 0.181 224 N C -1.424 174.301 175.510 0.359 0.000 1.078 224 N CA 1.864 55.065 53.050 0.251 0.000 0.902 224 N CB 0.715 39.293 38.487 0.152 0.000 0.970 224 N HN 0.186 8.989 8.380 0.300 -0.243 0.451 225 S N -4.876 111.055 115.700 0.385 0.000 2.570 225 S HA 0.097 nan 4.470 nan 0.000 0.270 225 S C -0.578 173.976 174.600 -0.078 0.000 1.149 225 S CA -1.232 57.119 58.200 0.251 0.000 0.837 225 S CB 2.609 65.891 63.200 0.136 0.000 1.124 225 S HN -0.896 7.595 8.310 0.367 0.038 0.465 226 L N 1.098 122.017 121.223 -0.506 0.000 2.083 226 L HA -0.363 nan 4.340 nan 0.000 0.209 226 L C 1.037 177.655 176.870 -0.420 0.000 1.083 226 L CA 3.587 58.054 54.840 -0.621 0.000 0.752 226 L CB -0.394 41.285 42.059 -0.634 0.000 0.899 226 L HN 0.463 8.350 8.230 -0.572 0.000 0.433 227 Q N -2.648 117.074 119.800 -0.129 0.000 2.124 227 Q HA -0.420 nan 4.340 nan 0.000 0.202 227 Q C 2.387 178.292 176.000 -0.158 0.000 0.977 227 Q CA 3.508 59.287 55.803 -0.040 0.000 0.850 227 Q CB -1.221 27.617 28.738 0.166 0.000 0.901 227 Q HN -0.099 8.145 8.270 -0.023 0.011 0.429 228 Q N 0.366 120.092 119.800 -0.122 0.000 2.079 228 Q HA -0.292 nan 4.340 nan 0.000 0.200 228 Q C 2.244 177.973 176.000 -0.452 0.000 0.974 228 Q CA 2.944 58.680 55.803 -0.110 0.000 0.840 228 Q CB 0.014 28.803 28.738 0.085 0.000 0.898 228 Q HN -0.663 7.555 8.270 -0.065 0.013 0.430 229 L N -0.144 120.629 121.223 -0.750 0.000 1.994 229 L HA -0.402 nan 4.340 nan 0.000 0.208 229 L C 1.749 178.232 176.870 -0.645 0.000 1.071 229 L CA 3.435 57.526 54.840 -1.248 0.000 0.745 229 L CB 0.057 41.695 42.059 -0.702 0.000 0.892 229 L HN -0.126 7.824 8.230 -0.466 0.000 0.431 230 V N -1.952 117.619 119.914 -0.572 0.000 2.453 230 V HA -0.540 nan 4.120 nan 0.000 0.252 230 V C 1.664 177.527 176.094 -0.385 0.000 1.068 230 V CA 4.106 66.067 62.300 -0.566 0.000 1.070 230 V CB -1.123 30.189 31.823 -0.852 0.000 0.664 230 V HN 0.255 8.070 8.190 -0.624 0.000 0.461 231 A N -0.760 121.884 122.820 -0.293 0.000 1.970 231 A HA -0.180 nan 4.320 nan 0.000 0.216 231 A C 2.002 179.484 177.584 -0.171 0.000 1.170 231 A CA 2.946 54.876 52.037 -0.179 0.000 0.645 231 A CB -0.619 18.324 19.000 -0.095 0.000 0.816 231 A HN -0.333 7.517 8.150 -0.316 0.111 0.447 232 Y N 1.471 121.561 120.300 -0.350 0.000 2.133 232 Y HA -0.446 nan 4.550 nan 0.000 0.287 232 Y C 1.559 177.230 175.900 -0.382 0.000 1.134 232 Y CA 4.278 62.191 58.100 -0.312 0.000 1.133 232 Y CB 0.369 38.626 38.460 -0.338 0.000 0.987 232 Y HN -0.205 7.847 8.280 -0.236 0.086 0.502 233 Y N -4.065 116.180 120.300 -0.091 0.000 2.571 233 Y HA -0.294 nan 4.550 nan 0.000 0.294 233 Y C 2.163 177.882 175.900 -0.302 0.000 1.141 233 Y CA 3.016 61.004 58.100 -0.187 0.000 1.308 233 Y CB -1.038 37.286 38.460 -0.227 0.000 1.002 233 Y HN -0.226 7.956 8.280 -0.164 0.000 0.551 234 S N -0.017 115.546 115.700 -0.227 0.000 2.453 234 S HA -0.222 nan 4.470 nan 0.000 0.231 234 S C 0.835 175.286 174.600 -0.248 0.000 1.005 234 S CA 3.909 61.980 58.200 -0.215 0.000 0.949 234 S CB -0.593 62.504 63.200 -0.172 0.000 0.774 234 S HN -0.219 7.796 8.310 -0.237 0.152 0.510 235 K N -0.751 119.418 120.400 -0.385 0.000 2.244 235 K HA 0.033 nan 4.320 nan 0.000 0.200 235 K C 0.515 176.627 176.600 -0.813 0.000 1.052 235 K CA 0.930 56.851 56.287 -0.609 0.000 0.980 235 K CB 1.445 33.478 32.500 -0.778 0.000 0.838 235 K HN -0.481 7.379 8.250 -0.396 0.152 0.481 236 H N -1.513 117.315 119.070 -0.402 0.000 2.771 236 H HA 0.219 nan 4.556 nan 0.000 0.361 236 H C -1.035 174.196 175.328 -0.162 0.000 1.108 236 H CA -0.935 54.919 56.048 -0.324 0.000 1.201 236 H CB 2.149 31.630 29.762 -0.467 0.000 1.681 236 H HN -0.288 7.649 8.280 -0.573 0.000 0.534 237 A N 2.995 125.841 122.820 0.043 0.000 1.873 237 A HA -0.137 nan 4.320 nan 0.000 0.215 237 A C -0.289 177.440 177.584 0.241 0.000 1.186 237 A CA 1.567 53.661 52.037 0.095 0.000 0.616 237 A CB 0.347 19.342 19.000 -0.008 0.000 0.823 237 A HN 0.487 8.641 8.150 0.007 0.000 0.442 238 D N -3.831 116.677 120.400 0.180 0.000 2.802 238 D HA -0.308 nan 4.640 nan 0.000 0.229 238 D C 0.081 176.505 176.300 0.207 0.000 1.203 238 D CA 0.674 54.801 54.000 0.213 0.000 0.712 238 D CB -0.977 40.027 40.800 0.340 0.000 0.973 238 D HN 0.100 8.536 8.370 0.110 0.000 0.407 239 G N -3.725 105.145 108.800 0.117 0.000 2.258 239 G HA2 -0.320 nan 3.960 nan 0.000 0.233 239 G HA3 -0.320 nan 3.960 nan 0.000 0.233 239 G C -0.440 174.491 174.900 0.051 0.000 1.006 239 G CA -0.299 44.856 45.100 0.091 0.000 0.620 239 G HN -0.030 8.316 8.290 0.092 0.000 0.511 240 L N 0.415 121.610 121.223 -0.046 0.000 2.473 240 L HA 0.075 nan 4.340 nan 0.000 0.268 240 L C 1.321 178.191 176.870 -0.001 0.000 1.215 240 L CA -0.226 54.479 54.840 -0.226 0.000 0.823 240 L CB 0.569 42.341 42.059 -0.478 0.000 1.099 240 L HN -0.475 7.578 8.230 0.018 0.188 0.483 241 C N -2.121 117.262 119.300 0.138 0.000 2.419 241 C HA -0.173 nan 4.460 nan 0.000 0.281 241 C C -0.515 174.568 174.990 0.155 0.000 1.336 241 C CA 0.396 59.511 59.018 0.163 0.000 1.770 241 C CB -0.007 27.857 27.740 0.207 0.000 1.929 241 C HN 0.078 8.473 8.230 0.274 0.000 0.509 242 H N -1.078 118.000 119.070 0.012 0.000 3.068 242 H HA 0.155 nan 4.556 nan 0.000 0.342 242 H C -1.706 173.606 175.328 -0.027 0.000 1.284 242 H CA -0.836 55.217 56.048 0.009 0.000 1.181 242 H CB 1.795 31.576 29.762 0.032 0.000 1.898 242 H HN -0.748 7.565 8.280 0.088 0.020 0.540 243 R N 2.806 123.157 120.500 -0.248 0.000 2.623 243 R HA -0.030 nan 4.340 nan 0.000 0.271 243 R C -0.839 175.493 176.300 0.053 0.000 1.043 243 R CA 0.448 56.471 56.100 -0.128 0.000 1.083 243 R CB 0.576 30.741 30.300 -0.225 0.000 0.974 243 R HN 0.206 8.047 8.270 -0.716 0.000 0.436 244 L N 5.374 126.545 121.223 -0.087 0.000 2.456 244 L HA -0.105 nan 4.340 nan 0.000 0.277 244 L C 0.312 177.221 176.870 0.065 0.000 1.124 244 L CA 0.975 55.723 54.840 -0.153 0.000 0.880 244 L CB -0.964 40.645 42.059 -0.751 0.000 1.192 244 L HN 0.047 8.189 8.230 -0.147 0.000 0.463 245 T N 0.874 115.565 114.554 0.227 0.000 3.031 245 T HA 0.106 nan 4.350 nan 0.000 0.236 245 T C 0.831 175.676 174.700 0.242 0.000 1.005 245 T CA 0.531 62.748 62.100 0.196 0.000 1.230 245 T CB 0.728 69.704 68.868 0.180 0.000 0.913 245 T HN 0.183 8.466 8.240 0.277 0.123 0.419 246 T N 5.425 120.125 114.554 0.244 0.000 2.767 246 T HA 0.279 nan 4.350 nan 0.000 0.284 246 T C -1.063 173.640 174.700 0.004 0.000 0.973 246 T CA -0.168 62.016 62.100 0.141 0.000 0.996 246 T CB 1.209 70.117 68.868 0.066 0.000 0.927 246 T HN -0.497 7.889 8.240 0.243 0.000 0.456 247 V N 4.651 124.499 119.914 -0.109 0.000 2.572 247 V HA 0.016 nan 4.120 nan 0.000 0.291 247 V C 0.582 176.544 176.094 -0.220 0.000 1.039 247 V CA 0.102 62.166 62.300 -0.393 0.000 1.055 247 V CB -0.066 31.691 31.823 -0.109 0.000 0.969 247 V HN 0.240 8.440 8.190 0.017 0.000 0.482 248 C N 10.216 129.345 119.300 -0.285 0.000 2.523 248 C HA 0.020 nan 4.460 nan 0.000 0.406 248 C C -0.993 174.032 174.990 0.059 0.000 1.449 248 C CA -0.628 58.301 59.018 -0.148 0.000 1.588 248 C CB -0.668 26.864 27.740 -0.345 0.000 2.514 248 C HN 0.339 8.260 8.230 -0.516 0.000 0.606 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.156 63.100 0.092 0.000 0.800 249 P CB 0.000 31.723 31.700 0.039 0.000 0.726