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 3dar_1_B DATA FIRST_RESID 151 DATA SEQUENCE KRAPYWTNTE KMEKRLHAVP AANTVKFRcP AGGNPMPTMR WLKNGKEFKQ DATA SEQUENCE EHRIGGYKVR NQHWSLIMES VVPSDKGNYT cVVENEYGSI NHTYHLDVV 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 151 K HA 0.000 nan 4.320 nan 0.000 0.191 151 K C 0.000 176.463 176.600 -0.228 0.000 0.988 151 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 151 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 152 R N 0.165 120.589 120.500 -0.127 0.000 2.709 152 R HA 0.670 5.012 4.340 0.004 0.000 0.270 152 R C -1.474 174.901 176.300 0.124 0.000 1.038 152 R CA -0.465 55.587 56.100 -0.081 0.000 0.872 152 R CB 0.974 31.242 30.300 -0.054 0.000 1.259 152 R HN 0.058 nan 8.270 nan 0.000 0.473 153 A N 2.021 124.901 122.820 0.100 0.000 2.386 153 A HA 0.508 4.830 4.320 0.004 0.000 0.246 153 A C -2.147 175.499 177.584 0.104 0.000 1.089 153 A CA -1.233 50.883 52.037 0.132 0.000 0.790 153 A CB -0.382 18.655 19.000 0.062 0.000 1.042 153 A HN 0.583 nan 8.150 nan 0.000 0.497 154 P HA 0.374 nan 4.420 nan 0.000 0.269 154 P C -1.133 176.057 177.300 -0.184 0.000 1.215 154 P CA 0.617 63.621 63.100 -0.160 0.000 0.780 154 P CB 0.157 31.689 31.700 -0.280 0.000 0.898 155 Y N -2.312 117.735 120.300 -0.421 0.000 2.581 155 Y HA 0.595 5.147 4.550 0.003 0.000 0.337 155 Y C -1.417 174.220 175.900 -0.438 0.000 1.108 155 Y CA -1.734 56.083 58.100 -0.472 0.000 1.033 155 Y CB 0.392 38.708 38.460 -0.241 0.000 1.318 155 Y HN 0.332 nan 8.280 nan 0.000 0.459 156 W N 1.600 122.847 121.300 -0.088 0.000 2.218 156 W HA 0.424 5.086 4.660 0.003 0.000 0.326 156 W C 0.914 177.371 176.519 -0.103 0.000 1.276 156 W CA 0.153 57.382 57.345 -0.193 0.000 1.210 156 W CB 1.632 31.013 29.460 -0.131 0.000 1.143 156 W HN 0.809 nan 8.180 nan 0.000 0.563 157 T N -2.006 112.590 114.554 0.070 0.000 3.001 157 T HA 0.076 4.428 4.350 0.004 0.000 0.251 157 T C 0.216 174.967 174.700 0.084 0.000 1.040 157 T CA 0.039 62.180 62.100 0.069 0.000 0.985 157 T CB 0.010 68.854 68.868 -0.041 0.000 1.011 157 T HN 0.307 nan 8.240 nan 0.000 0.509 158 N N 1.511 120.249 118.700 0.063 0.000 2.751 158 N HA 0.144 4.887 4.740 0.004 0.000 0.238 158 N C 0.664 176.169 175.510 -0.007 0.000 1.351 158 N CA 0.200 53.275 53.050 0.041 0.000 0.751 158 N CB 1.195 39.709 38.487 0.045 0.000 1.342 158 N HN 0.238 nan 8.380 nan 0.000 0.540 159 T N -2.048 112.503 114.554 -0.005 0.000 3.072 159 T HA 0.005 4.357 4.350 0.004 0.000 0.266 159 T C 1.610 176.273 174.700 -0.062 0.000 1.127 159 T CA 1.543 63.591 62.100 -0.085 0.000 1.107 159 T CB -0.106 68.741 68.868 -0.035 0.000 0.910 159 T HN 0.380 nan 8.240 nan 0.000 0.513 160 E N 2.017 122.212 120.200 -0.008 0.000 2.106 160 E HA -0.106 4.246 4.350 0.004 0.000 0.192 160 E C 2.256 178.875 176.600 0.031 0.000 0.984 160 E CA 1.285 57.694 56.400 0.015 0.000 0.806 160 E CB -1.058 28.658 29.700 0.028 0.000 0.750 160 E HN 0.602 nan 8.360 nan 0.000 0.458 161 K N -0.712 119.707 120.400 0.032 0.000 2.280 161 K HA 0.043 4.366 4.320 0.004 0.000 0.202 161 K C 2.179 178.846 176.600 0.112 0.000 1.047 161 K CA 1.469 57.797 56.287 0.068 0.000 0.942 161 K CB -0.282 32.261 32.500 0.070 0.000 0.739 161 K HN 0.710 nan 8.250 nan 0.000 0.457 162 M N -0.502 119.105 119.600 0.012 0.000 2.382 162 M HA 0.136 4.618 4.480 0.004 0.000 0.247 162 M C 2.460 178.791 176.300 0.052 0.000 1.104 162 M CA 0.878 56.159 55.300 -0.030 0.000 1.030 162 M CB 0.188 32.400 32.600 -0.648 0.000 1.424 162 M HN 0.358 nan 8.290 nan 0.000 0.486 163 E N 2.079 122.315 120.200 0.059 0.000 2.110 163 E HA -0.111 4.241 4.350 0.004 0.000 0.193 163 E C 1.255 177.935 176.600 0.133 0.000 0.988 163 E CA 1.062 57.504 56.400 0.069 0.000 0.804 163 E CB -0.264 29.462 29.700 0.042 0.000 0.745 163 E HN 0.519 nan 8.360 nan 0.000 0.458 164 K N 0.331 120.843 120.400 0.187 0.000 2.315 164 K HA 0.214 4.536 4.320 0.004 0.000 0.291 164 K C 0.740 177.539 176.600 0.332 0.000 1.074 164 K CA -0.180 56.196 56.287 0.148 0.000 0.936 164 K CB 0.295 32.831 32.500 0.060 0.000 1.049 164 K HN 0.165 nan 8.250 nan 0.000 0.471 165 R N 2.813 123.434 120.500 0.203 0.000 2.189 165 R HA 0.190 4.532 4.340 0.004 0.000 0.203 165 R C 0.043 176.527 176.300 0.306 0.000 1.012 165 R CA 0.373 56.639 56.100 0.276 0.000 1.015 165 R CB 0.287 30.620 30.300 0.056 0.000 0.938 165 R HN 0.446 nan 8.270 nan 0.000 0.472 166 L N 1.693 122.960 121.223 0.073 0.000 2.287 166 L HA 0.377 4.719 4.340 0.004 0.000 0.287 166 L C -0.482 176.331 176.870 -0.096 0.000 1.022 166 L CA -0.544 54.358 54.840 0.103 0.000 0.814 166 L CB 1.438 43.527 42.059 0.051 0.000 1.217 166 L HN 0.119 nan 8.230 nan 0.000 0.420 167 H N 2.880 122.072 119.070 0.204 0.000 2.658 167 H HA 0.504 5.063 4.556 0.004 0.000 0.337 167 H C -0.713 174.692 175.328 0.129 0.000 1.009 167 H CA -0.622 55.524 56.048 0.163 0.000 1.231 167 H CB 2.291 32.180 29.762 0.211 0.000 1.508 167 H HN 0.689 nan 8.280 nan 0.000 0.517 168 A N 3.909 126.820 122.820 0.152 0.000 2.256 168 A HA 0.493 4.815 4.320 0.004 0.000 0.317 168 A C 0.081 177.712 177.584 0.078 0.000 1.318 168 A CA -0.656 51.446 52.037 0.109 0.000 0.894 168 A CB 0.246 19.289 19.000 0.072 0.000 1.165 168 A HN 0.450 nan 8.150 nan 0.000 0.525 169 V N 0.626 120.576 119.914 0.061 0.000 2.769 169 V HA 0.814 4.936 4.120 0.004 0.000 0.312 169 V C -3.148 172.953 176.094 0.011 0.000 1.061 169 V CA -2.750 59.563 62.300 0.022 0.000 0.931 169 V CB 1.861 33.675 31.823 -0.015 0.000 1.010 169 V HN 0.565 nan 8.190 nan 0.000 0.433 170 P HA 0.353 nan 4.420 nan 0.000 0.271 170 P C 0.091 177.386 177.300 -0.009 0.000 1.216 170 P CA 0.336 63.436 63.100 -0.001 0.000 0.771 170 P CB 0.671 32.369 31.700 -0.004 0.000 0.864 171 A N 3.625 126.443 122.820 -0.003 0.000 2.583 171 A HA 0.301 4.623 4.320 0.004 0.000 0.231 171 A C 1.466 179.041 177.584 -0.015 0.000 1.065 171 A CA 0.935 52.968 52.037 -0.007 0.000 0.760 171 A CB -1.310 17.691 19.000 0.001 0.000 1.001 171 A HN 0.831 nan 8.150 nan 0.000 0.509 172 A N 0.971 123.779 122.820 -0.019 0.000 3.829 172 A HA -0.188 4.134 4.320 0.004 0.000 0.264 172 A C 0.652 178.213 177.584 -0.039 0.000 0.998 172 A CA 1.258 53.280 52.037 -0.025 0.000 1.270 172 A CB -2.679 16.309 19.000 -0.019 0.000 1.063 172 A HN 1.031 nan 8.150 nan 0.000 0.879 173 N N 0.770 119.442 118.700 -0.046 0.000 2.444 173 N HA 0.472 5.214 4.740 0.004 0.000 0.255 173 N C 0.182 175.635 175.510 -0.094 0.000 1.255 173 N CA 1.078 54.089 53.050 -0.065 0.000 0.933 173 N CB 0.405 38.854 38.487 -0.064 0.000 1.143 173 N HN 0.373 nan 8.380 nan 0.000 0.453 174 T N 0.616 115.103 114.554 -0.112 0.000 2.845 174 T HA 0.420 4.772 4.350 0.004 0.000 0.288 174 T C -0.223 174.341 174.700 -0.227 0.000 0.980 174 T CA -0.440 61.569 62.100 -0.153 0.000 1.071 174 T CB 0.688 69.475 68.868 -0.135 0.000 0.941 174 T HN 0.022 nan 8.240 nan 0.000 0.487 175 V N 3.705 123.423 119.914 -0.326 0.000 2.555 175 V HA 0.558 4.680 4.120 0.004 0.000 0.302 175 V C -0.082 175.623 176.094 -0.648 0.000 1.038 175 V CA -0.822 61.157 62.300 -0.535 0.000 0.887 175 V CB 1.910 33.304 31.823 -0.716 0.000 0.991 175 V HN 0.737 nan 8.190 nan 0.000 0.434 176 K N 3.742 123.722 120.400 -0.699 0.000 2.463 176 K HA 0.626 4.948 4.320 0.004 0.000 0.255 176 K C -1.860 174.322 176.600 -0.696 0.000 0.942 176 K CA -0.444 55.490 56.287 -0.590 0.000 0.814 176 K CB 1.130 33.440 32.500 -0.317 0.000 1.122 176 K HN 0.413 nan 8.250 nan 0.000 0.425 177 F N 3.484 123.160 119.950 -0.457 0.000 2.443 177 F HA 0.543 5.072 4.527 0.003 0.000 0.335 177 F C 0.209 175.986 175.800 -0.037 0.000 1.104 177 F CA -0.712 57.000 58.000 -0.480 0.000 1.013 177 F CB 1.574 40.267 39.000 -0.511 0.000 1.136 177 F HN 0.405 nan 8.300 nan 0.000 0.470 178 R N 1.233 121.943 120.500 0.351 0.000 2.744 178 R HA 0.803 5.145 4.340 0.004 0.000 0.279 178 R C -1.789 174.786 176.300 0.459 0.000 0.977 178 R CA -0.743 55.631 56.100 0.456 0.000 0.906 178 R CB 1.419 31.887 30.300 0.281 0.000 1.197 178 R HN 0.591 nan 8.270 nan 0.000 0.463 179 c N 2.104 120.946 118.600 0.404 0.000 3.445 179 c HA 0.313 4.885 4.570 0.004 0.000 0.213 179 c C -2.552 171.580 174.090 0.071 0.000 1.319 179 c CA -1.568 54.791 56.329 0.051 0.000 1.402 179 c CB 0.342 42.830 42.510 -0.037 0.000 1.819 179 c HN 0.609 nan 8.230 nan 0.000 0.491 180 P HA 0.319 nan 4.420 nan 0.000 0.266 180 P C -0.192 176.819 177.300 -0.480 0.000 1.215 180 P CA 0.997 63.954 63.100 -0.238 0.000 0.763 180 P CB 0.659 32.355 31.700 -0.008 0.000 0.806 181 A N 3.255 125.264 122.820 -1.353 0.000 2.430 181 A HA 0.907 5.229 4.320 0.004 0.000 0.300 181 A C -0.180 176.784 177.584 -1.034 0.000 1.124 181 A CA -0.441 50.895 52.037 -1.169 0.000 0.766 181 A CB 1.811 19.991 19.000 -1.367 0.000 1.328 181 A HN 0.537 nan 8.150 nan 0.000 0.424 182 G N -1.617 106.542 108.800 -1.068 0.000 2.733 182 G HA2 0.893 4.855 3.960 0.004 0.000 0.288 182 G HA3 0.893 4.855 3.960 0.004 0.000 0.288 182 G C -0.280 174.240 174.900 -0.633 0.000 1.373 182 G CA -0.340 44.252 45.100 -0.846 0.000 0.895 182 G HN 2.166 nan 8.290 nan 0.000 0.479 183 G N -0.741 108.010 108.800 -0.082 0.000 2.350 183 G HA2 0.430 4.392 3.960 0.004 0.000 0.305 183 G HA3 0.430 4.392 3.960 0.004 0.000 0.305 183 G C -2.140 172.844 174.900 0.141 0.000 1.479 183 G CA -0.618 44.550 45.100 0.113 0.000 0.949 183 G HN 1.153 nan 8.290 nan 0.000 0.651 184 N N 0.730 119.529 118.700 0.166 0.000 2.549 184 N HA 0.636 5.378 4.740 0.004 0.000 0.290 184 N C -2.893 172.759 175.510 0.235 0.000 1.122 184 N CA -1.305 51.840 53.050 0.157 0.000 0.885 184 N CB 2.935 41.495 38.487 0.121 0.000 1.455 184 N HN 0.294 nan 8.380 nan 0.000 0.521 185 P HA 0.093 nan 4.420 nan 0.000 0.270 185 P C -0.032 177.336 177.300 0.112 0.000 1.223 185 P CA -0.373 62.798 63.100 0.117 0.000 0.785 185 P CB 0.418 32.160 31.700 0.070 0.000 0.923 186 M N 3.667 123.331 119.600 0.107 0.000 2.290 186 M HA 0.092 4.574 4.480 0.004 0.000 0.356 186 M C -2.302 174.089 176.300 0.151 0.000 1.448 186 M CA -1.037 54.348 55.300 0.142 0.000 0.993 186 M CB -0.797 31.879 32.600 0.127 0.000 1.934 186 M HN 0.162 nan 8.290 nan 0.000 0.461 187 P HA 0.262 nan 4.420 nan 0.000 0.274 187 P C -0.995 176.460 177.300 0.258 0.000 1.231 187 P CA -0.437 62.776 63.100 0.189 0.000 0.790 187 P CB 0.408 32.186 31.700 0.129 0.000 0.951 188 T N -0.908 113.743 114.554 0.162 0.000 2.874 188 T HA 0.626 4.978 4.350 0.004 0.000 0.281 188 T C -0.106 174.722 174.700 0.214 0.000 0.994 188 T CA -0.775 61.411 62.100 0.143 0.000 1.015 188 T CB 0.667 69.582 68.868 0.079 0.000 1.028 188 T HN 0.410 nan 8.240 nan 0.000 0.523 189 M N 1.983 121.696 119.600 0.188 0.000 2.395 189 M HA 0.564 5.047 4.480 0.004 0.000 0.307 189 M C -1.180 175.210 176.300 0.149 0.000 1.091 189 M CA -0.819 54.605 55.300 0.207 0.000 0.919 189 M CB 1.783 34.586 32.600 0.338 0.000 1.662 189 M HN 0.982 nan 8.290 nan 0.000 0.440 190 R N 2.423 122.959 120.500 0.059 0.000 2.808 190 R HA 0.696 5.038 4.340 0.004 0.000 0.272 190 R C -2.291 174.016 176.300 0.010 0.000 0.995 190 R CA -0.833 55.347 56.100 0.133 0.000 0.917 190 R CB 1.328 31.709 30.300 0.136 0.000 1.217 190 R HN 0.675 nan 8.270 nan 0.000 0.471 191 W N 1.294 122.713 121.300 0.199 0.000 2.689 191 W HA 0.552 5.214 4.660 0.003 0.000 0.340 191 W C -1.065 175.577 176.519 0.205 0.000 1.060 191 W CA -0.796 56.673 57.345 0.207 0.000 1.218 191 W CB 1.821 31.416 29.460 0.226 0.000 1.410 191 W HN 0.234 nan 8.180 nan 0.000 0.528 192 L N 2.508 123.949 121.223 0.364 0.000 2.354 192 L HA 0.497 4.839 4.340 0.004 0.000 0.269 192 L C -0.436 176.429 176.870 -0.009 0.000 1.005 192 L CA -1.509 53.439 54.840 0.179 0.000 0.819 192 L CB 1.952 44.055 42.059 0.072 0.000 1.311 192 L HN 0.315 nan 8.230 nan 0.000 0.423 193 K N 2.487 122.779 120.400 -0.181 0.000 2.358 193 K HA 0.377 4.700 4.320 0.004 0.000 0.260 193 K C -0.344 176.048 176.600 -0.347 0.000 0.956 193 K CA -0.418 55.524 56.287 -0.576 0.000 0.834 193 K CB 0.657 32.648 32.500 -0.849 0.000 1.102 193 K HN 0.595 nan 8.250 nan 0.000 0.431 194 N N 3.224 121.714 118.700 -0.349 0.000 2.708 194 N HA -0.238 4.504 4.740 0.004 0.000 0.251 194 N C 0.559 175.999 175.510 -0.117 0.000 1.017 194 N CA 1.557 54.491 53.050 -0.194 0.000 0.742 194 N CB -1.234 37.151 38.487 -0.170 0.000 0.943 194 N HN 1.106 nan 8.380 nan 0.000 0.539 195 G N -1.691 107.052 108.800 -0.095 0.000 2.205 195 G HA2 -0.363 3.599 3.960 0.004 0.000 0.261 195 G HA3 -0.363 3.599 3.960 0.004 0.000 0.261 195 G C 0.051 174.943 174.900 -0.012 0.000 0.980 195 G CA 0.972 46.045 45.100 -0.044 0.000 0.632 195 G HN 0.551 nan 8.290 nan 0.000 0.533 196 K N 0.673 121.065 120.400 -0.014 0.000 2.203 196 K HA 0.491 4.813 4.320 0.004 0.000 0.251 196 K C 0.227 176.902 176.600 0.124 0.000 0.944 196 K CA -0.743 55.566 56.287 0.038 0.000 0.829 196 K CB 1.792 34.297 32.500 0.007 0.000 1.125 196 K HN 0.273 nan 8.250 nan 0.000 0.430 197 E N 2.473 122.777 120.200 0.172 0.000 2.652 197 E HA -0.147 4.205 4.350 0.004 0.000 0.255 197 E C -1.107 175.756 176.600 0.438 0.000 0.952 197 E CA 0.108 56.663 56.400 0.259 0.000 0.947 197 E CB 0.323 30.151 29.700 0.213 0.000 0.912 197 E HN 0.282 nan 8.360 nan 0.000 0.489 198 F N 5.715 125.828 119.950 0.272 0.000 2.375 198 F HA 0.305 4.833 4.527 0.003 0.000 0.362 198 F C -0.402 175.649 175.800 0.418 0.000 1.129 198 F CA -0.808 57.414 58.000 0.370 0.000 1.154 198 F CB 0.316 39.425 39.000 0.182 0.000 1.205 198 F HN 0.284 nan 8.300 nan 0.000 0.513 199 K N 4.602 125.131 120.400 0.214 0.000 2.098 199 K HA 0.205 4.527 4.320 0.004 0.000 0.258 199 K C 1.130 177.557 176.600 -0.289 0.000 0.973 199 K CA -0.855 55.301 56.287 -0.217 0.000 0.898 199 K CB 1.291 33.455 32.500 -0.560 0.000 1.057 199 K HN 0.495 nan 8.250 nan 0.000 0.447 200 Q N 1.560 121.166 119.800 -0.323 0.000 2.133 200 Q HA -0.241 4.101 4.340 0.004 0.000 0.208 200 Q C 1.460 177.323 176.000 -0.228 0.000 0.991 200 Q CA 1.770 57.328 55.803 -0.408 0.000 0.867 200 Q CB -0.026 28.471 28.738 -0.401 0.000 0.911 200 Q HN 0.705 nan 8.270 nan 0.000 0.417 201 E N -0.502 119.563 120.200 -0.225 0.000 2.482 201 E HA -0.155 4.197 4.350 0.004 0.000 0.196 201 E C 0.861 177.471 176.600 0.018 0.000 1.047 201 E CA 0.575 56.908 56.400 -0.112 0.000 0.869 201 E CB -0.398 29.235 29.700 -0.110 0.000 0.836 201 E HN 0.616 nan 8.360 nan 0.000 0.520 202 H N 1.299 120.416 119.070 0.079 0.000 2.547 202 H HA 0.090 4.648 4.556 0.003 0.000 0.272 202 H C 0.611 176.072 175.328 0.221 0.000 0.989 202 H CA 0.531 56.691 56.048 0.186 0.000 1.214 202 H CB 0.210 30.182 29.762 0.351 0.000 1.389 202 H HN 0.168 nan 8.280 nan 0.000 0.577 203 R N -0.647 120.016 120.500 0.272 0.000 2.643 203 R HA 0.210 4.552 4.340 0.004 0.000 0.269 203 R C -0.435 175.933 176.300 0.114 0.000 1.037 203 R CA -0.659 55.571 56.100 0.217 0.000 0.894 203 R CB 0.638 31.118 30.300 0.299 0.000 1.238 203 R HN -0.061 nan 8.270 nan 0.000 0.459 204 I N 1.579 122.200 120.570 0.084 0.000 2.151 204 I HA -0.224 3.948 4.170 0.004 0.000 0.243 204 I C 2.100 178.228 176.117 0.018 0.000 1.080 204 I CA 2.351 63.676 61.300 0.042 0.000 1.339 204 I CB -0.223 37.799 38.000 0.035 0.000 1.039 204 I HN 1.003 nan 8.210 nan 0.000 0.409 205 G N -0.203 108.614 108.800 0.028 0.000 2.848 205 G HA2 0.295 4.257 3.960 0.004 0.000 0.208 205 G HA3 0.295 4.257 3.960 0.004 0.000 0.208 205 G C 1.003 175.890 174.900 -0.021 0.000 1.152 205 G CA 0.465 45.566 45.100 0.003 0.000 0.789 205 G HN 0.657 nan 8.290 nan 0.000 0.531 206 G N -0.222 108.565 108.800 -0.021 0.000 2.598 206 G HA2 -0.004 3.958 3.960 0.004 0.000 0.269 206 G HA3 -0.004 3.958 3.960 0.004 0.000 0.269 206 G C -0.119 174.769 174.900 -0.020 0.000 1.289 206 G CA 0.451 45.487 45.100 -0.107 0.000 0.926 206 G HN 1.584 nan 8.290 nan 0.000 0.567 207 Y N -3.770 116.436 120.300 -0.156 0.000 2.638 207 Y HA 0.792 5.343 4.550 0.003 0.000 0.335 207 Y C -0.473 175.351 175.900 -0.127 0.000 1.155 207 Y CA -0.815 57.203 58.100 -0.138 0.000 1.046 207 Y CB 0.699 39.069 38.460 -0.149 0.000 1.303 207 Y HN 0.605 nan 8.280 nan 0.000 0.460 208 K N 1.313 121.770 120.400 0.094 0.000 2.221 208 K HA 0.775 5.097 4.320 0.004 0.000 0.258 208 K C -1.329 175.337 176.600 0.111 0.000 0.944 208 K CA -0.897 55.408 56.287 0.030 0.000 0.823 208 K CB 2.093 34.578 32.500 -0.024 0.000 1.113 208 K HN 0.639 nan 8.250 nan 0.000 0.431 209 V N 1.992 121.974 119.914 0.114 0.000 2.448 209 V HA 0.696 4.818 4.120 0.004 0.000 0.295 209 V C 0.258 176.403 176.094 0.085 0.000 1.025 209 V CA -0.829 61.552 62.300 0.134 0.000 0.859 209 V CB 1.515 33.482 31.823 0.240 0.000 0.988 209 V HN 0.895 nan 8.190 nan 0.000 0.431 210 R N 2.464 123.020 120.500 0.092 0.000 2.272 210 R HA 0.395 4.737 4.340 0.004 0.000 0.323 210 R C 0.487 176.801 176.300 0.024 0.000 1.002 210 R CA -0.510 55.640 56.100 0.084 0.000 0.900 210 R CB -0.314 30.084 30.300 0.164 0.000 1.151 210 R HN 0.786 nan 8.270 nan 0.000 0.507 211 N N 1.515 120.157 118.700 -0.096 0.000 2.166 211 N HA -0.206 4.536 4.740 0.004 0.000 0.186 211 N C 2.281 177.435 175.510 -0.594 0.000 1.019 211 N CA 1.765 54.618 53.050 -0.329 0.000 0.856 211 N CB 0.079 38.386 38.487 -0.301 0.000 0.993 211 N HN 0.835 nan 8.380 nan 0.000 0.426 212 Q N 0.895 120.461 119.800 -0.389 0.000 2.364 212 Q HA -0.092 4.250 4.340 0.004 0.000 0.207 212 Q C 1.205 176.899 176.000 -0.510 0.000 0.970 212 Q CA 1.189 56.715 55.803 -0.462 0.000 0.888 212 Q CB -0.805 27.686 28.738 -0.412 0.000 0.951 212 Q HN 0.618 nan 8.270 nan 0.000 0.469 213 H N -3.837 115.192 119.070 -0.068 0.000 2.755 213 H HA 0.116 4.674 4.556 0.003 0.000 0.273 213 H C -0.465 175.044 175.328 0.302 0.000 1.055 213 H CA -0.363 55.762 56.048 0.129 0.000 1.191 213 H CB 0.174 29.992 29.762 0.094 0.000 1.536 213 H HN 0.709 nan 8.280 nan 0.000 0.529 214 W N 2.703 124.137 121.300 0.223 0.000 5.770 214 W HA -0.231 4.431 4.660 0.002 0.000 0.389 214 W C 0.149 176.903 176.519 0.392 0.000 1.469 214 W CA 0.770 58.281 57.345 0.275 0.000 0.975 214 W CB -2.303 27.292 29.460 0.225 0.000 2.622 214 W HN 0.160 nan 8.180 nan 0.000 1.500 215 S N -0.547 115.432 115.700 0.465 0.000 2.566 215 S HA 0.862 5.334 4.470 0.004 0.000 0.298 215 S C -0.946 173.735 174.600 0.134 0.000 1.083 215 S CA -1.282 57.119 58.200 0.336 0.000 0.978 215 S CB 2.717 66.025 63.200 0.180 0.000 1.073 215 S HN 0.435 nan 8.310 nan 0.000 0.491 216 L N 1.936 123.028 121.223 -0.218 0.000 2.346 216 L HA 0.770 5.112 4.340 0.004 0.000 0.276 216 L C -1.553 175.071 176.870 -0.410 0.000 1.006 216 L CA -0.771 53.731 54.840 -0.563 0.000 0.817 216 L CB 1.183 42.316 42.059 -1.544 0.000 1.272 216 L HN 0.870 nan 8.230 nan 0.000 0.421 217 I N 5.570 125.983 120.570 -0.263 0.000 2.499 217 I HA 0.438 4.610 4.170 0.004 0.000 0.288 217 I C -0.859 175.163 176.117 -0.159 0.000 1.048 217 I CA -0.404 60.753 61.300 -0.239 0.000 1.062 217 I CB 2.006 39.913 38.000 -0.156 0.000 1.238 217 I HN 0.587 nan 8.210 nan 0.000 0.426 218 M N 5.583 125.048 119.600 -0.226 0.000 2.181 218 M HA 0.418 4.900 4.480 0.004 0.000 0.323 218 M C -0.642 175.577 176.300 -0.135 0.000 1.004 218 M CA -0.476 54.748 55.300 -0.127 0.000 0.941 218 M CB 1.978 34.493 32.600 -0.142 0.000 1.579 218 M HN 0.457 nan 8.290 nan 0.000 0.427 219 E N 1.013 121.166 120.200 -0.079 0.000 2.283 219 E HA 0.360 4.712 4.350 0.004 0.000 0.267 219 E C -0.190 176.378 176.600 -0.055 0.000 1.045 219 E CA -0.463 55.892 56.400 -0.075 0.000 0.884 219 E CB 1.091 30.756 29.700 -0.060 0.000 1.106 219 E HN 0.723 nan 8.360 nan 0.000 0.408 220 S N 0.026 115.693 115.700 -0.055 0.000 3.356 220 S HA -0.156 4.316 4.470 0.004 0.000 0.376 220 S C 0.152 174.735 174.600 -0.028 0.000 0.924 220 S CA 0.315 58.493 58.200 -0.037 0.000 1.316 220 S CB -2.008 61.178 63.200 -0.024 0.000 0.922 220 S HN 0.493 nan 8.310 nan 0.000 0.553 221 V N -0.248 119.640 119.914 -0.043 0.000 2.811 221 V HA 0.745 4.867 4.120 0.004 0.000 0.302 221 V C 0.663 176.753 176.094 -0.007 0.000 1.063 221 V CA -0.182 62.099 62.300 -0.032 0.000 1.088 221 V CB 1.389 33.173 31.823 -0.065 0.000 0.982 221 V HN 0.893 nan 8.190 nan 0.000 0.485 222 V N 0.323 120.246 119.914 0.014 0.000 3.001 222 V HA 0.620 4.742 4.120 0.004 0.000 0.314 222 V C -1.943 174.170 176.094 0.033 0.000 1.099 222 V CA -2.122 60.192 62.300 0.023 0.000 0.989 222 V CB 1.294 33.136 31.823 0.031 0.000 1.040 222 V HN 0.581 nan 8.190 nan 0.000 0.434 223 P HA -0.176 nan 4.420 nan 0.000 0.217 223 P C 1.918 179.245 177.300 0.044 0.000 1.151 223 P CA 2.226 65.348 63.100 0.037 0.000 0.849 223 P CB 0.145 31.864 31.700 0.032 0.000 0.787 224 S N -1.075 114.653 115.700 0.047 0.000 2.440 224 S HA -0.168 4.304 4.470 0.004 0.000 0.238 224 S C 1.440 176.083 174.600 0.072 0.000 1.010 224 S CA 1.313 59.546 58.200 0.055 0.000 0.972 224 S CB -1.001 62.236 63.200 0.062 0.000 0.774 224 S HN 0.108 nan 8.310 nan 0.000 0.501 225 D N 0.916 121.366 120.400 0.084 0.000 2.347 225 D HA 0.023 4.665 4.640 0.004 0.000 0.215 225 D C 0.730 177.114 176.300 0.139 0.000 0.976 225 D CA 0.256 54.334 54.000 0.129 0.000 0.884 225 D CB -0.193 40.666 40.800 0.098 0.000 0.915 225 D HN 0.199 nan 8.370 nan 0.000 0.526 226 K N 0.334 120.777 120.400 0.072 0.000 2.561 226 K HA 0.333 4.655 4.320 0.004 0.000 0.280 226 K C 0.439 177.015 176.600 -0.040 0.000 0.975 226 K CA 0.606 56.910 56.287 0.028 0.000 1.024 226 K CB 0.264 32.792 32.500 0.047 0.000 0.883 226 K HN 0.413 nan 8.250 nan 0.000 0.496 227 G N 2.219 110.886 108.800 -0.222 0.000 2.356 227 G HA2 0.067 4.029 3.960 0.004 0.000 0.288 227 G HA3 0.067 4.029 3.960 0.004 0.000 0.288 227 G C -1.572 173.057 174.900 -0.451 0.000 1.302 227 G CA -0.891 44.027 45.100 -0.304 0.000 0.887 227 G HN 0.658 nan 8.290 nan 0.000 0.521 228 N N -0.042 118.467 118.700 -0.318 0.000 2.455 228 N HA 0.542 5.284 4.740 0.004 0.000 0.280 228 N C -1.429 173.804 175.510 -0.461 0.000 1.055 228 N CA 0.119 53.045 53.050 -0.207 0.000 0.961 228 N CB 1.158 39.602 38.487 -0.071 0.000 1.121 228 N HN 0.409 nan 8.380 nan 0.000 0.476 229 Y N 0.220 120.439 120.300 -0.134 0.000 2.328 229 Y HA 0.291 4.844 4.550 0.004 0.000 0.333 229 Y C 0.207 176.156 175.900 0.081 0.000 0.958 229 Y CA -0.619 57.464 58.100 -0.029 0.000 1.167 229 Y CB 1.649 40.080 38.460 -0.049 0.000 1.151 229 Y HN 0.229 nan 8.280 nan 0.000 0.470 230 T N 3.271 117.950 114.554 0.208 0.000 2.786 230 T HA 0.341 4.693 4.350 0.004 0.000 0.283 230 T C -0.356 174.261 174.700 -0.138 0.000 0.992 230 T CA -0.740 61.367 62.100 0.011 0.000 0.954 230 T CB -0.025 68.812 68.868 -0.050 0.000 0.934 230 T HN 0.774 nan 8.240 nan 0.000 0.440 231 c N 2.389 120.648 118.600 -0.569 0.000 2.536 231 c HA 0.843 5.415 4.570 0.004 0.000 0.396 231 c C 0.140 174.033 174.090 -0.328 0.000 1.279 231 c CA -0.824 54.895 56.329 -1.016 0.000 2.148 231 c CB -0.711 41.069 42.510 -1.218 0.000 2.584 231 c HN 0.630 nan 8.230 nan 0.000 0.579 232 V N 4.109 123.879 119.914 -0.240 0.000 2.443 232 V HA 0.507 4.629 4.120 0.004 0.000 0.293 232 V C -0.203 175.884 176.094 -0.012 0.000 1.021 232 V CA -0.290 61.976 62.300 -0.057 0.000 0.848 232 V CB 1.330 33.135 31.823 -0.030 0.000 0.998 232 V HN 0.868 nan 8.190 nan 0.000 0.424 233 V N 3.970 123.888 119.914 0.007 0.000 2.384 233 V HA 0.889 5.011 4.120 0.004 0.000 0.287 233 V C 0.199 176.261 176.094 -0.052 0.000 1.020 233 V CA -0.021 62.283 62.300 0.008 0.000 0.850 233 V CB 1.609 33.392 31.823 -0.067 0.000 0.987 233 V HN 1.083 nan 8.190 nan 0.000 0.436 234 E N 3.355 123.556 120.200 0.001 0.000 2.331 234 E HA 0.766 5.118 4.350 0.004 0.000 0.275 234 E C -0.991 175.607 176.600 -0.004 0.000 0.895 234 E CA -0.833 55.555 56.400 -0.019 0.000 0.753 234 E CB 2.493 32.185 29.700 -0.013 0.000 1.216 234 E HN 0.870 nan 8.360 nan 0.000 0.434 235 N N -1.013 117.670 118.700 -0.028 0.000 3.278 235 N HA 0.271 5.013 4.740 0.004 0.000 0.307 235 N C 0.732 176.157 175.510 -0.142 0.000 1.551 235 N CA -0.136 52.883 53.050 -0.052 0.000 0.794 235 N CB 0.898 39.382 38.487 -0.004 0.000 1.770 235 N HN 0.465 nan 8.380 nan 0.000 0.612 236 E N -1.119 118.897 120.200 -0.307 0.000 2.171 236 E HA -0.153 4.199 4.350 0.004 0.000 0.197 236 E C 0.014 176.292 176.600 -0.537 0.000 0.997 236 E CA 1.727 57.810 56.400 -0.529 0.000 0.810 236 E CB -0.279 28.894 29.700 -0.880 0.000 0.738 236 E HN 0.609 nan 8.360 nan 0.000 0.467 237 Y N -1.215 119.080 120.300 -0.009 0.000 2.555 237 Y HA 0.536 5.089 4.550 0.006 0.000 0.259 237 Y C 0.669 176.552 175.900 -0.028 0.000 1.179 237 Y CA 0.124 58.214 58.100 -0.016 0.000 1.230 237 Y CB 1.049 39.502 38.460 -0.013 0.000 1.146 237 Y HN 0.112 nan 8.280 nan 0.000 0.526 238 G N -0.869 107.954 108.800 0.038 0.000 2.336 238 G HA2 0.347 4.309 3.960 0.004 0.000 0.300 238 G HA3 0.347 4.309 3.960 0.004 0.000 0.300 238 G C -1.681 173.196 174.900 -0.038 0.000 1.375 238 G CA -0.768 44.334 45.100 0.003 0.000 0.885 238 G HN -0.043 nan 8.290 nan 0.000 0.599 239 S N -0.623 115.043 115.700 -0.056 0.000 2.619 239 S HA 0.759 5.232 4.470 0.004 0.000 0.280 239 S C -0.473 174.069 174.600 -0.096 0.000 1.150 239 S CA -0.374 57.784 58.200 -0.070 0.000 0.978 239 S CB 0.537 63.714 63.200 -0.038 0.000 1.041 239 S HN 1.508 nan 8.310 nan 0.000 0.485 240 I N 2.196 122.675 120.570 -0.152 0.000 2.828 240 I HA 0.840 5.013 4.170 0.004 0.000 0.302 240 I C -1.001 175.117 176.117 0.003 0.000 1.101 240 I CA -1.080 60.127 61.300 -0.155 0.000 1.031 240 I CB 2.372 40.105 38.000 -0.445 0.000 1.231 240 I HN 0.708 nan 8.210 nan 0.000 0.427 241 N N 1.019 119.827 118.700 0.181 0.000 2.525 241 N HA 0.657 5.399 4.740 0.004 0.000 0.270 241 N C -1.373 174.348 175.510 0.352 0.000 1.321 241 N CA -0.756 52.447 53.050 0.255 0.000 0.797 241 N CB 1.588 40.117 38.487 0.069 0.000 1.529 241 N HN 0.908 nan 8.380 nan 0.000 0.491 242 H N -1.558 117.513 119.070 0.000 0.000 3.038 242 H HA 0.608 5.166 4.556 0.003 0.000 0.362 242 H C -1.707 173.429 175.328 -0.320 0.000 1.167 242 H CA -0.363 55.548 56.048 -0.229 0.000 1.197 242 H CB 2.171 31.601 29.762 -0.554 0.000 1.840 242 H HN 0.667 nan 8.280 nan 0.000 0.540 243 T N 4.507 118.472 114.554 -0.981 0.000 2.841 243 T HA 0.319 4.671 4.350 0.004 0.000 0.285 243 T C -1.119 173.118 174.700 -0.773 0.000 0.991 243 T CA -0.492 61.225 62.100 -0.639 0.000 0.966 243 T CB 0.158 68.835 68.868 -0.317 0.000 0.962 243 T HN 0.321 nan 8.240 nan 0.000 0.438 244 Y N 1.315 121.413 120.300 -0.335 0.000 2.403 244 Y HA 0.527 5.079 4.550 0.003 0.000 0.323 244 Y C 0.515 176.330 175.900 -0.142 0.000 1.226 244 Y CA -0.879 57.030 58.100 -0.319 0.000 1.235 244 Y CB 0.943 38.867 38.460 -0.892 0.000 1.248 244 Y HN 0.674 nan 8.280 nan 0.000 0.489 245 H N 1.671 120.814 119.070 0.121 0.000 2.489 245 H HA 0.539 5.097 4.556 0.003 0.000 0.343 245 H C -1.793 173.692 175.328 0.261 0.000 1.086 245 H CA -0.878 55.255 56.048 0.141 0.000 1.198 245 H CB 1.225 31.034 29.762 0.077 0.000 1.490 245 H HN 0.559 nan 8.280 nan 0.000 0.504 246 L N 4.429 125.550 121.223 -0.170 0.000 2.296 246 L HA 0.408 4.750 4.340 0.004 0.000 0.286 246 L C -1.184 175.672 176.870 -0.023 0.000 1.023 246 L CA -0.350 54.547 54.840 0.095 0.000 0.812 246 L CB 1.391 43.588 42.059 0.230 0.000 1.223 246 L HN 0.718 nan 8.230 nan 0.000 0.421 247 D N 3.398 123.886 120.400 0.146 0.000 2.391 247 D HA 0.499 5.141 4.640 0.004 0.000 0.245 247 D C -1.282 175.075 176.300 0.095 0.000 1.069 247 D CA -0.071 54.016 54.000 0.145 0.000 0.831 247 D CB 1.976 42.895 40.800 0.199 0.000 1.204 247 D HN 0.317 nan 8.370 nan 0.000 0.503 248 V N 4.135 124.090 119.914 0.068 0.000 2.435 248 V HA 0.571 4.693 4.120 0.004 0.000 0.290 248 V C 0.506 176.625 176.094 0.041 0.000 1.030 248 V CA -0.675 61.651 62.300 0.043 0.000 0.881 248 V CB 1.269 33.111 31.823 0.030 0.000 0.983 248 V HN 0.487 nan 8.190 nan 0.000 0.445 249 V N 0.000 119.933 119.914 0.031 0.000 2.409 249 V HA 0.000 4.122 4.120 0.004 0.000 0.244 249 V CA 0.000 62.316 62.300 0.027 0.000 1.235 249 V CB 0.000 31.840 31.823 0.029 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556