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 3k2m_1_B DATA FIRST_RESID 142 DATA SEQUENCE EKHSWYHGPV SRNAAEYLLS SGINGSFLVR ESESSPGQRS ISLRYEGRVY DATA SEQUENCE HYRINTASDG KLYVSSESRF NTLAELVHHH STVADGLITT LHYPAPK 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 142 E HA 0.000 nan 4.350 nan 0.000 0.291 142 E C 0.000 176.550 176.600 -0.084 0.000 1.382 142 E CA 0.000 56.405 56.400 0.008 0.000 0.976 142 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 143 K N 0.040 120.324 120.400 -0.194 0.000 2.439 143 K HA 0.056 4.375 4.320 -0.001 0.000 0.197 143 K C 0.221 176.612 176.600 -0.348 0.000 1.041 143 K CA 0.430 56.566 56.287 -0.251 0.000 0.970 143 K CB -0.121 32.220 32.500 -0.265 0.000 0.773 143 K HN 0.292 nan 8.250 nan 0.000 0.479 144 H N 0.130 118.978 119.070 -0.369 0.000 2.722 144 H HA -0.003 4.552 4.556 -0.001 0.000 0.328 144 H C 1.364 176.347 175.328 -0.575 0.000 1.067 144 H CA 0.052 55.677 56.048 -0.706 0.000 1.447 144 H CB 1.628 30.500 29.762 -1.484 0.000 1.469 144 H HN 0.123 nan 8.280 nan 0.000 0.544 145 S N 3.799 119.291 115.700 -0.347 0.000 2.423 145 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 145 S C 1.605 176.137 174.600 -0.112 0.000 1.014 145 S CA 0.544 58.632 58.200 -0.187 0.000 0.965 145 S CB -0.138 63.039 63.200 -0.039 0.000 0.785 145 S HN 0.823 nan 8.310 nan 0.000 0.495 146 W N -0.718 120.653 121.300 0.118 0.000 3.290 146 W HA 0.361 5.021 4.660 -0.001 0.000 0.287 146 W C 0.004 176.680 176.519 0.262 0.000 1.288 146 W CA -0.938 56.426 57.345 0.032 0.000 1.725 146 W CB -0.641 28.820 29.460 0.002 0.000 1.103 146 W HN 0.222 nan 8.180 nan 0.000 0.670 147 Y N 2.736 122.998 120.300 -0.064 0.000 2.454 147 Y HA 0.226 4.775 4.550 -0.002 0.000 0.345 147 Y C 1.317 177.259 175.900 0.070 0.000 0.970 147 Y CA -0.138 58.010 58.100 0.080 0.000 1.204 147 Y CB 0.028 38.398 38.460 -0.150 0.000 1.122 147 Y HN -0.010 nan 8.280 nan 0.000 0.514 148 H N 3.772 122.602 119.070 -0.399 0.000 2.575 148 H HA 0.177 4.732 4.556 -0.001 0.000 0.267 148 H C 1.475 176.591 175.328 -0.352 0.000 0.966 148 H CA 0.413 56.302 56.048 -0.265 0.000 1.165 148 H CB 0.556 30.237 29.762 -0.135 0.000 1.433 148 H HN 0.996 nan 8.280 nan 0.000 0.544 149 G N 2.202 110.572 108.800 -0.716 0.000 2.566 149 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.280 149 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.280 149 G C -2.083 172.734 174.900 -0.138 0.000 1.225 149 G CA -0.323 44.542 45.100 -0.391 0.000 0.966 149 G HN 0.180 nan 8.290 nan 0.000 0.560 150 P HA 0.409 nan 4.420 nan 0.000 0.262 150 P C -0.594 176.706 177.300 0.001 0.000 1.455 150 P CA 0.374 63.478 63.100 0.006 0.000 1.217 150 P CB 0.365 32.079 31.700 0.024 0.000 1.625 151 V N 3.312 123.224 119.914 -0.002 0.000 2.577 151 V HA 0.187 4.306 4.120 -0.001 0.000 0.303 151 V C 0.710 176.807 176.094 0.006 0.000 1.042 151 V CA -0.570 61.737 62.300 0.011 0.000 0.872 151 V CB 2.156 33.998 31.823 0.031 0.000 0.998 151 V HN 0.501 nan 8.190 nan 0.000 0.423 152 S N 5.160 120.860 115.700 0.000 0.000 2.589 152 S HA 0.183 4.652 4.470 -0.001 0.000 0.265 152 S C 1.282 175.880 174.600 -0.003 0.000 1.342 152 S CA 0.216 58.410 58.200 -0.010 0.000 1.005 152 S CB 0.772 63.960 63.200 -0.020 0.000 0.909 152 S HN 0.842 nan 8.310 nan 0.000 0.555 153 R N 1.311 121.790 120.500 -0.035 0.000 2.091 153 R HA -0.205 4.134 4.340 -0.001 0.000 0.238 153 R C 1.905 178.209 176.300 0.007 0.000 1.136 153 R CA 1.994 58.054 56.100 -0.065 0.000 0.959 153 R CB -0.741 29.436 30.300 -0.206 0.000 0.856 153 R HN 0.763 nan 8.270 nan 0.000 0.437 154 N N 0.347 119.044 118.700 -0.005 0.000 2.084 154 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 154 N C 1.663 177.208 175.510 0.059 0.000 1.030 154 N CA 1.984 55.047 53.050 0.022 0.000 0.849 154 N CB -0.332 38.150 38.487 -0.008 0.000 1.012 154 N HN 0.388 nan 8.380 nan 0.000 0.423 155 A N 0.445 123.283 122.820 0.029 0.000 1.892 155 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 155 A C 2.358 180.021 177.584 0.132 0.000 1.188 155 A CA 2.321 54.387 52.037 0.048 0.000 0.631 155 A CB -1.357 17.648 19.000 0.008 0.000 0.822 155 A HN 0.433 nan 8.150 nan 0.000 0.447 156 A N -0.393 122.486 122.820 0.098 0.000 1.908 156 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 156 A C 1.936 179.587 177.584 0.111 0.000 1.181 156 A CA 1.712 53.802 52.037 0.089 0.000 0.627 156 A CB -0.564 18.508 19.000 0.119 0.000 0.818 156 A HN 0.664 nan 8.150 nan 0.000 0.445 157 E N -1.820 118.470 120.200 0.150 0.000 2.150 157 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 157 E C 1.828 178.491 176.600 0.106 0.000 0.985 157 E CA 1.262 57.732 56.400 0.117 0.000 0.814 157 E CB -0.292 29.485 29.700 0.129 0.000 0.752 157 E HN 0.825 nan 8.360 nan 0.000 0.466 158 Y N 1.372 121.681 120.300 0.015 0.000 2.089 158 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 158 Y C 2.183 178.086 175.900 0.004 0.000 1.139 158 Y CA 1.191 59.295 58.100 0.007 0.000 1.123 158 Y CB -0.310 38.155 38.460 0.007 0.000 0.980 158 Y HN -0.020 nan 8.280 nan 0.000 0.493 159 L N 0.340 121.668 121.223 0.175 0.000 2.081 159 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 159 L C 2.060 178.901 176.870 -0.048 0.000 1.080 159 L CA 1.774 56.648 54.840 0.057 0.000 0.754 159 L CB -0.797 41.315 42.059 0.088 0.000 0.893 159 L HN 0.419 nan 8.230 nan 0.000 0.433 160 L N -1.520 119.685 121.223 -0.030 0.000 2.509 160 L HA -0.017 4.322 4.340 -0.001 0.000 0.222 160 L C 2.388 179.231 176.870 -0.045 0.000 1.123 160 L CA 0.695 55.520 54.840 -0.027 0.000 0.856 160 L CB -0.346 41.714 42.059 0.001 0.000 0.985 160 L HN 0.350 nan 8.230 nan 0.000 0.456 161 S N -0.737 114.910 115.700 -0.088 0.000 2.400 161 S HA -0.172 4.297 4.470 -0.001 0.000 0.232 161 S C 1.726 176.264 174.600 -0.104 0.000 1.025 161 S CA 1.233 59.374 58.200 -0.099 0.000 0.993 161 S CB -0.466 62.649 63.200 -0.142 0.000 0.808 161 S HN 0.474 nan 8.310 nan 0.000 0.478 162 S N 0.525 116.148 115.700 -0.128 0.000 2.573 162 S HA 0.593 5.062 4.470 -0.001 0.000 0.244 162 S C 0.619 175.176 174.600 -0.072 0.000 0.984 162 S CA -0.333 57.804 58.200 -0.105 0.000 1.001 162 S CB -0.038 63.084 63.200 -0.130 0.000 0.788 162 S HN 0.653 nan 8.310 nan 0.000 0.456 163 G N 1.377 110.148 108.800 -0.048 0.000 2.642 163 G HA2 0.757 4.716 3.960 -0.001 0.000 0.291 163 G HA3 0.757 4.716 3.960 -0.001 0.000 0.291 163 G C -0.193 174.699 174.900 -0.014 0.000 1.345 163 G CA -1.097 43.990 45.100 -0.020 0.000 1.043 163 G HN 0.615 nan 8.290 nan 0.000 0.528 164 I N -3.233 117.346 120.570 0.015 0.000 3.522 164 I HA 0.544 4.713 4.170 -0.001 0.000 0.292 164 I C -0.782 175.413 176.117 0.130 0.000 1.147 164 I CA -1.399 59.917 61.300 0.026 0.000 1.032 164 I CB 1.474 39.446 38.000 -0.046 0.000 1.337 164 I HN 0.136 nan 8.210 nan 0.000 0.496 165 N N 1.536 120.321 118.700 0.140 0.000 2.411 165 N HA 0.255 4.994 4.740 -0.001 0.000 0.261 165 N C 0.846 176.582 175.510 0.376 0.000 1.248 165 N CA 1.439 54.641 53.050 0.254 0.000 0.885 165 N CB 0.609 39.226 38.487 0.217 0.000 1.062 165 N HN 1.047 nan 8.380 nan 0.000 0.471 166 G N 0.847 109.864 108.800 0.361 0.000 2.176 166 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.253 166 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.253 166 G C 0.069 175.232 174.900 0.439 0.000 0.979 166 G CA 0.172 45.467 45.100 0.326 0.000 0.641 166 G HN 0.572 nan 8.290 nan 0.000 0.530 167 S N 0.744 116.696 115.700 0.421 0.000 2.533 167 S HA 0.607 5.076 4.470 -0.001 0.000 0.282 167 S C -0.112 174.710 174.600 0.370 0.000 1.304 167 S CA 0.688 59.104 58.200 0.360 0.000 1.063 167 S CB 0.275 63.597 63.200 0.204 0.000 0.881 167 S HN 1.337 nan 8.310 nan 0.000 0.493 168 F N 1.601 121.632 119.950 0.136 0.000 2.745 168 F HA 0.849 5.375 4.527 -0.001 0.000 0.316 168 F C -1.730 174.126 175.800 0.093 0.000 1.155 168 F CA -1.687 56.368 58.000 0.092 0.000 0.937 168 F CB 0.806 39.848 39.000 0.071 0.000 1.361 168 F HN 0.410 nan 8.300 nan 0.000 0.472 169 L N -0.053 121.204 121.223 0.057 0.000 2.540 169 L HA 0.911 5.250 4.340 -0.001 0.000 0.256 169 L C -1.810 175.220 176.870 0.266 0.000 1.001 169 L CA -1.147 53.673 54.840 -0.034 0.000 0.843 169 L CB 1.588 43.356 42.059 -0.485 0.000 1.436 169 L HN 0.613 nan 8.230 nan 0.000 0.410 170 V N 1.418 121.551 119.914 0.364 0.000 2.547 170 V HA 0.865 4.984 4.120 -0.001 0.000 0.299 170 V C -0.055 176.085 176.094 0.076 0.000 1.040 170 V CA -0.366 62.142 62.300 0.347 0.000 0.913 170 V CB 1.567 33.780 31.823 0.650 0.000 0.992 170 V HN 1.027 nan 8.190 nan 0.000 0.449 171 R N 2.125 122.655 120.500 0.050 0.000 2.781 171 R HA 0.663 5.002 4.340 -0.001 0.000 0.269 171 R C -1.147 175.167 176.300 0.024 0.000 1.025 171 R CA -1.024 55.032 56.100 -0.074 0.000 0.914 171 R CB 1.916 32.207 30.300 -0.014 0.000 1.236 171 R HN 0.543 nan 8.270 nan 0.000 0.465 172 E N 1.029 121.235 120.200 0.009 0.000 2.316 172 E HA 0.102 4.451 4.350 -0.001 0.000 0.275 172 E C -0.615 176.014 176.600 0.048 0.000 1.029 172 E CA -0.342 56.102 56.400 0.073 0.000 0.871 172 E CB 1.494 31.244 29.700 0.083 0.000 1.022 172 E HN 0.456 nan 8.360 nan 0.000 0.418 173 S N 2.538 118.270 115.700 0.053 0.000 2.548 173 S HA 0.021 4.490 4.470 -0.001 0.000 0.277 173 S C 0.730 175.340 174.600 0.016 0.000 1.315 173 S CA -0.289 57.927 58.200 0.027 0.000 1.050 173 S CB 0.719 63.937 63.200 0.029 0.000 0.918 173 S HN 0.517 nan 8.310 nan 0.000 0.497 174 E N 2.437 122.636 120.200 -0.002 0.000 2.140 174 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 174 E C 2.088 178.684 176.600 -0.006 0.000 0.973 174 E CA 1.052 57.450 56.400 -0.004 0.000 0.829 174 E CB -0.111 29.581 29.700 -0.014 0.000 0.781 174 E HN 0.869 nan 8.360 nan 0.000 0.466 175 S N 0.257 115.949 115.700 -0.014 0.000 2.447 175 S HA -0.003 4.466 4.470 -0.001 0.000 0.233 175 S C 1.202 175.800 174.600 -0.004 0.000 1.006 175 S CA 0.311 58.502 58.200 -0.014 0.000 0.957 175 S CB 0.175 63.360 63.200 -0.025 0.000 0.773 175 S HN -0.100 nan 8.310 nan 0.000 0.507 176 S N 3.071 118.773 115.700 0.003 0.000 2.112 176 S HA 0.432 4.902 4.470 -0.001 0.000 0.151 176 S C -2.928 171.684 174.600 0.020 0.000 1.723 176 S CA -1.082 57.125 58.200 0.011 0.000 1.263 176 S CB 1.086 64.293 63.200 0.012 0.000 1.194 176 S HN 0.237 nan 8.310 nan 0.000 0.419 177 P HA 0.098 nan 4.420 nan 0.000 0.257 177 P C 1.128 178.449 177.300 0.035 0.000 1.162 177 P CA 1.491 64.607 63.100 0.027 0.000 0.762 177 P CB 0.079 31.792 31.700 0.021 0.000 0.753 178 G N 1.678 110.507 108.800 0.048 0.000 2.234 178 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.235 178 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.235 178 G C 0.049 174.989 174.900 0.066 0.000 0.997 178 G CA -0.431 44.703 45.100 0.057 0.000 0.623 178 G HN 0.512 nan 8.290 nan 0.000 0.514 179 Q N 0.768 120.603 119.800 0.057 0.000 2.259 179 Q HA 0.651 4.990 4.340 -0.001 0.000 0.246 179 Q C 0.649 176.702 176.000 0.088 0.000 0.920 179 Q CA -0.033 55.806 55.803 0.060 0.000 0.895 179 Q CB 1.074 29.834 28.738 0.038 0.000 1.220 179 Q HN 0.598 nan 8.270 nan 0.000 0.439 180 R N 0.181 120.746 120.500 0.108 0.000 2.720 180 R HA 0.700 5.039 4.340 -0.001 0.000 0.272 180 R C -0.420 175.956 176.300 0.127 0.000 0.991 180 R CA -0.440 55.752 56.100 0.153 0.000 1.010 180 R CB 1.445 31.887 30.300 0.237 0.000 1.141 180 R HN 0.516 nan 8.270 nan 0.000 0.494 181 S N 0.662 116.451 115.700 0.149 0.000 2.564 181 S HA 0.521 4.990 4.470 -0.001 0.000 0.274 181 S C -0.775 173.939 174.600 0.189 0.000 1.124 181 S CA -0.717 57.574 58.200 0.151 0.000 0.869 181 S CB 1.554 64.837 63.200 0.138 0.000 1.105 181 S HN 0.360 nan 8.310 nan 0.000 0.472 182 I N 1.926 122.620 120.570 0.206 0.000 2.377 182 I HA 0.402 4.571 4.170 -0.001 0.000 0.293 182 I C -0.276 176.002 176.117 0.268 0.000 0.987 182 I CA -0.263 61.171 61.300 0.223 0.000 1.185 182 I CB 1.803 39.872 38.000 0.116 0.000 1.341 182 I HN 0.420 nan 8.210 nan 0.000 0.455 183 S N 6.907 122.744 115.700 0.228 0.000 2.456 183 S HA 0.656 5.125 4.470 -0.001 0.000 0.316 183 S C -0.814 173.868 174.600 0.136 0.000 1.089 183 S CA -0.471 57.789 58.200 0.100 0.000 1.101 183 S CB 1.481 64.737 63.200 0.093 0.000 0.995 183 S HN 0.379 nan 8.310 nan 0.000 0.468 184 L N 3.599 124.896 121.223 0.124 0.000 2.436 184 L HA 0.603 4.942 4.340 -0.001 0.000 0.268 184 L C -0.542 176.476 176.870 0.248 0.000 0.974 184 L CA -0.527 54.450 54.840 0.228 0.000 0.826 184 L CB 1.691 43.891 42.059 0.236 0.000 1.291 184 L HN 0.655 nan 8.230 nan 0.000 0.406 185 R N 3.521 124.168 120.500 0.244 0.000 2.368 185 R HA 0.543 4.882 4.340 -0.001 0.000 0.302 185 R C -2.018 174.505 176.300 0.370 0.000 1.002 185 R CA -0.413 55.842 56.100 0.258 0.000 0.929 185 R CB 1.007 31.405 30.300 0.163 0.000 1.073 185 R HN 0.721 nan 8.270 nan 0.000 0.464 186 Y N 2.766 123.210 120.300 0.241 0.000 2.390 186 Y HA 0.135 4.684 4.550 -0.001 0.000 0.324 186 Y C -1.046 174.972 175.900 0.196 0.000 1.151 186 Y CA -0.769 57.444 58.100 0.187 0.000 1.053 186 Y CB 1.447 39.979 38.460 0.120 0.000 1.277 186 Y HN 0.835 nan 8.280 nan 0.000 0.432 187 E N 4.001 124.001 120.200 -0.334 0.000 2.228 187 E HA -0.215 4.134 4.350 -0.001 0.000 0.213 187 E C 0.992 177.562 176.600 -0.051 0.000 1.282 187 E CA 1.542 57.792 56.400 -0.249 0.000 0.707 187 E CB -1.443 28.072 29.700 -0.309 0.000 1.150 187 E HN 1.362 nan 8.360 nan 0.000 0.362 188 G N 0.215 108.999 108.800 -0.027 0.000 2.179 188 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.257 188 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.257 188 G C 0.257 175.150 174.900 -0.011 0.000 1.010 188 G CA 0.993 46.084 45.100 -0.015 0.000 0.736 188 G HN 0.537 nan 8.290 nan 0.000 0.513 189 R N -0.989 119.519 120.500 0.012 0.000 2.725 189 R HA 0.652 4.991 4.340 -0.001 0.000 0.277 189 R C -0.811 175.406 176.300 -0.138 0.000 0.987 189 R CA -0.738 55.301 56.100 -0.103 0.000 0.901 189 R CB 1.873 32.056 30.300 -0.196 0.000 1.207 189 R HN 0.145 nan 8.270 nan 0.000 0.463 190 V N 4.147 123.909 119.914 -0.254 0.000 2.427 190 V HA 0.406 4.525 4.120 -0.001 0.000 0.286 190 V C -1.051 174.738 176.094 -0.508 0.000 1.034 190 V CA -0.461 61.690 62.300 -0.248 0.000 0.893 190 V CB 1.156 32.859 31.823 -0.200 0.000 0.982 190 V HN 0.623 nan 8.190 nan 0.000 0.452 191 Y N 3.338 123.505 120.300 -0.220 0.000 2.352 191 Y HA 0.562 5.111 4.550 -0.001 0.000 0.339 191 Y C 0.449 176.105 175.900 -0.407 0.000 0.992 191 Y CA -0.630 57.314 58.100 -0.259 0.000 1.100 191 Y CB 1.349 39.746 38.460 -0.104 0.000 1.192 191 Y HN 0.569 nan 8.280 nan 0.000 0.458 192 H N 3.525 122.515 119.070 -0.132 0.000 2.505 192 H HA 0.311 4.866 4.556 -0.001 0.000 0.338 192 H C -1.489 173.689 175.328 -0.250 0.000 1.057 192 H CA -0.836 55.168 56.048 -0.073 0.000 1.202 192 H CB 1.405 31.140 29.762 -0.046 0.000 1.466 192 H HN 0.677 nan 8.280 nan 0.000 0.499 193 Y N 1.361 121.738 120.300 0.128 0.000 2.364 193 Y HA 0.298 4.847 4.550 -0.002 0.000 0.340 193 Y C 0.796 176.717 175.900 0.035 0.000 0.975 193 Y CA -0.895 57.234 58.100 0.050 0.000 1.089 193 Y CB 1.537 39.982 38.460 -0.025 0.000 1.192 193 Y HN 0.349 nan 8.280 nan 0.000 0.454 194 R N 3.182 123.768 120.500 0.142 0.000 2.537 194 R HA 0.276 4.616 4.340 -0.001 0.000 0.280 194 R C -0.799 175.517 176.300 0.027 0.000 1.058 194 R CA -0.139 56.002 56.100 0.067 0.000 1.057 194 R CB 0.495 30.806 30.300 0.019 0.000 0.973 194 R HN 0.631 nan 8.270 nan 0.000 0.438 195 I N 4.168 124.746 120.570 0.014 0.000 2.308 195 I HA 0.037 4.206 4.170 -0.001 0.000 0.293 195 I C 0.137 176.177 176.117 -0.128 0.000 1.078 195 I CA -0.227 61.049 61.300 -0.040 0.000 1.292 195 I CB 0.321 38.338 38.000 0.028 0.000 1.423 195 I HN 0.406 nan 8.210 nan 0.000 0.493 196 N N 4.663 123.156 118.700 -0.345 0.000 2.513 196 N HA 0.283 5.022 4.740 -0.001 0.000 0.274 196 N C -0.354 174.921 175.510 -0.392 0.000 1.189 196 N CA -0.201 52.561 53.050 -0.481 0.000 0.975 196 N CB 1.349 39.277 38.487 -0.932 0.000 1.157 196 N HN 0.398 nan 8.380 nan 0.000 0.465 197 T N 0.700 115.160 114.554 -0.157 0.000 2.756 197 T HA 0.478 4.827 4.350 -0.001 0.000 0.290 197 T C 0.518 175.294 174.700 0.128 0.000 0.985 197 T CA -0.665 61.440 62.100 0.007 0.000 0.955 197 T CB 1.107 69.993 68.868 0.029 0.000 0.930 197 T HN 0.565 nan 8.240 nan 0.000 0.451 198 A N 2.639 125.626 122.820 0.278 0.000 2.346 198 A HA 0.402 4.721 4.320 -0.001 0.000 0.255 198 A C 1.935 179.596 177.584 0.127 0.000 1.113 198 A CA 0.104 52.305 52.037 0.274 0.000 0.798 198 A CB -0.148 18.975 19.000 0.205 0.000 1.073 198 A HN 0.963 nan 8.150 nan 0.000 0.502 199 S N -0.029 115.721 115.700 0.084 0.000 2.370 199 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 199 S C 1.016 175.641 174.600 0.041 0.000 1.033 199 S CA 1.708 59.939 58.200 0.051 0.000 1.011 199 S CB -0.600 62.618 63.200 0.031 0.000 0.852 199 S HN 0.852 nan 8.310 nan 0.000 0.457 200 D N 0.248 120.669 120.400 0.035 0.000 2.349 200 D HA 0.279 4.918 4.640 -0.001 0.000 0.224 200 D C 1.420 177.742 176.300 0.038 0.000 1.029 200 D CA 0.679 54.695 54.000 0.027 0.000 0.879 200 D CB -0.522 40.284 40.800 0.011 0.000 0.906 200 D HN 0.689 nan 8.370 nan 0.000 0.528 201 G N -0.095 108.739 108.800 0.056 0.000 2.195 201 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.224 201 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.224 201 G C 0.249 175.198 174.900 0.080 0.000 0.990 201 G CA -0.035 45.102 45.100 0.062 0.000 0.639 201 G HN 0.451 nan 8.290 nan 0.000 0.514 202 K N 0.178 120.631 120.400 0.088 0.000 2.276 202 K HA 0.581 4.900 4.320 -0.001 0.000 0.259 202 K C 0.495 177.207 176.600 0.186 0.000 1.001 202 K CA 0.064 56.418 56.287 0.112 0.000 0.927 202 K CB 0.567 33.104 32.500 0.062 0.000 0.969 202 K HN 0.278 nan 8.250 nan 0.000 0.490 203 L N 2.351 123.700 121.223 0.211 0.000 2.334 203 L HA 0.581 4.920 4.340 -0.001 0.000 0.273 203 L C -0.771 176.311 176.870 0.353 0.000 1.013 203 L CA -1.114 53.852 54.840 0.209 0.000 0.816 203 L CB 0.808 42.959 42.059 0.153 0.000 1.278 203 L HN 0.676 nan 8.230 nan 0.000 0.431 204 Y N -0.433 119.943 120.300 0.127 0.000 2.641 204 Y HA 0.524 5.074 4.550 -0.001 0.000 0.333 204 Y C -0.713 175.255 175.900 0.113 0.000 1.174 204 Y CA -1.051 57.141 58.100 0.153 0.000 1.057 204 Y CB 0.771 39.280 38.460 0.083 0.000 1.322 204 Y HN 0.120 nan 8.280 nan 0.000 0.457 205 V N 0.298 120.357 119.914 0.242 0.000 2.521 205 V HA 0.114 4.233 4.120 -0.001 0.000 0.239 205 V C 0.521 176.768 176.094 0.255 0.000 1.053 205 V CA 1.133 63.490 62.300 0.095 0.000 1.073 205 V CB 0.273 31.997 31.823 -0.166 0.000 0.746 205 V HN 0.773 nan 8.190 nan 0.000 0.476 206 S N 0.685 116.572 115.700 0.312 0.000 2.541 206 S HA 0.236 4.705 4.470 -0.001 0.000 0.283 206 S C 1.290 176.015 174.600 0.208 0.000 1.196 206 S CA 0.227 58.582 58.200 0.258 0.000 1.062 206 S CB 1.644 64.957 63.200 0.189 0.000 1.009 206 S HN 0.595 nan 8.310 nan 0.000 0.502 207 S N 1.830 117.549 115.700 0.031 0.000 2.428 207 S HA -0.050 4.419 4.470 -0.001 0.000 0.230 207 S C 1.019 175.407 174.600 -0.353 0.000 1.014 207 S CA 0.583 58.559 58.200 -0.373 0.000 0.957 207 S CB -0.192 62.860 63.200 -0.247 0.000 0.784 207 S HN 0.695 nan 8.310 nan 0.000 0.499 208 E N 1.395 121.492 120.200 -0.171 0.000 2.482 208 E HA 0.164 4.514 4.350 -0.001 0.000 0.196 208 E C -0.195 176.277 176.600 -0.213 0.000 1.047 208 E CA 0.182 56.481 56.400 -0.169 0.000 0.869 208 E CB 0.118 29.760 29.700 -0.098 0.000 0.836 208 E HN 0.424 nan 8.360 nan 0.000 0.520 209 S N 1.169 116.745 115.700 -0.206 0.000 2.399 209 S HA 0.364 4.834 4.470 -0.001 0.000 0.215 209 S C -0.228 174.108 174.600 -0.440 0.000 1.456 209 S CA -0.566 57.433 58.200 -0.335 0.000 1.199 209 S CB 0.967 64.099 63.200 -0.114 0.000 1.063 209 S HN 0.045 nan 8.310 nan 0.000 0.476 210 R N 1.469 121.532 120.500 -0.727 0.000 2.664 210 R HA 0.755 5.094 4.340 -0.001 0.000 0.286 210 R C -1.281 174.468 176.300 -0.919 0.000 0.967 210 R CA -0.555 55.240 56.100 -0.509 0.000 0.933 210 R CB 1.319 31.459 30.300 -0.266 0.000 1.146 210 R HN 0.371 nan 8.270 nan 0.000 0.468 211 F N -0.302 119.658 119.950 0.017 0.000 2.613 211 F HA 0.307 4.833 4.527 -0.001 0.000 0.314 211 F C 0.932 176.748 175.800 0.027 0.000 1.075 211 F CA -1.002 56.998 58.000 -0.000 0.000 0.945 211 F CB 1.520 40.514 39.000 -0.010 0.000 1.310 211 F HN 0.349 nan 8.300 nan 0.000 0.467 212 N N -0.392 118.430 118.700 0.204 0.000 2.300 212 N HA -0.008 4.731 4.740 -0.001 0.000 0.179 212 N C 0.276 175.866 175.510 0.132 0.000 1.016 212 N CA 1.080 54.206 53.050 0.127 0.000 0.876 212 N CB 0.095 38.637 38.487 0.091 0.000 0.979 212 N HN 0.738 nan 8.380 nan 0.000 0.432 213 T N -3.028 111.618 114.554 0.155 0.000 2.906 213 T HA 0.340 4.690 4.350 -0.001 0.000 0.295 213 T C 0.862 175.628 174.700 0.109 0.000 1.075 213 T CA -0.806 61.370 62.100 0.126 0.000 1.005 213 T CB 1.622 70.562 68.868 0.119 0.000 1.136 213 T HN -0.139 nan 8.240 nan 0.000 0.498 214 L N 2.188 123.475 121.223 0.107 0.000 2.083 214 L HA 0.159 4.498 4.340 -0.001 0.000 0.209 214 L C 2.763 179.585 176.870 -0.080 0.000 1.083 214 L CA 2.553 57.426 54.840 0.056 0.000 0.752 214 L CB -1.355 40.802 42.059 0.164 0.000 0.899 214 L HN 0.968 nan 8.230 nan 0.000 0.433 215 A N -0.580 122.288 122.820 0.080 0.000 1.873 215 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 215 A C 2.167 179.690 177.584 -0.102 0.000 1.193 215 A CA 2.113 54.190 52.037 0.067 0.000 0.629 215 A CB -0.756 18.435 19.000 0.318 0.000 0.826 215 A HN 0.608 nan 8.150 nan 0.000 0.447 216 E N -0.861 119.292 120.200 -0.078 0.000 2.077 216 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 216 E C 1.945 178.184 176.600 -0.601 0.000 0.989 216 E CA 1.183 57.469 56.400 -0.191 0.000 0.800 216 E CB -0.284 29.398 29.700 -0.030 0.000 0.746 216 E HN 0.488 nan 8.360 nan 0.000 0.452 217 L N 0.682 121.548 121.223 -0.596 0.000 2.012 217 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 217 L C 2.207 178.792 176.870 -0.475 0.000 1.073 217 L CA 1.505 55.931 54.840 -0.691 0.000 0.748 217 L CB -0.417 41.545 42.059 -0.162 0.000 0.891 217 L HN -0.024 nan 8.230 nan 0.000 0.431 218 V N -0.706 118.904 119.914 -0.508 0.000 2.295 218 V HA -0.341 3.778 4.120 -0.001 0.000 0.246 218 V C 2.525 178.346 176.094 -0.454 0.000 1.049 218 V CA 1.999 63.925 62.300 -0.623 0.000 1.024 218 V CB -0.987 30.122 31.823 -1.190 0.000 0.648 218 V HN 0.711 nan 8.190 nan 0.000 0.447 219 H N 0.032 118.855 119.070 -0.412 0.000 2.319 219 H HA -0.285 4.270 4.556 -0.002 0.000 0.297 219 H C 2.334 177.483 175.328 -0.298 0.000 1.097 219 H CA 2.586 58.470 56.048 -0.274 0.000 1.285 219 H CB -0.322 29.338 29.762 -0.171 0.000 1.368 219 H HN 0.663 nan 8.280 nan 0.000 0.495 220 H N -0.617 118.143 119.070 -0.517 0.000 2.319 220 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 220 H C 1.863 176.851 175.328 -0.568 0.000 1.092 220 H CA 2.280 57.991 56.048 -0.562 0.000 1.302 220 H CB -0.338 28.997 29.762 -0.711 0.000 1.373 220 H HN 0.517 nan 8.280 nan 0.000 0.497 221 H N -0.568 118.179 119.070 -0.539 0.000 2.555 221 H HA 0.012 4.567 4.556 -0.002 0.000 0.269 221 H C 2.324 177.312 175.328 -0.566 0.000 0.988 221 H CA 0.962 56.675 56.048 -0.560 0.000 1.178 221 H CB -0.002 29.488 29.762 -0.452 0.000 1.373 221 H HN 0.565 nan 8.280 nan 0.000 0.588 222 S N -0.232 115.179 115.700 -0.482 0.000 2.428 222 S HA -0.085 4.384 4.470 -0.001 0.000 0.230 222 S C 1.900 176.219 174.600 -0.469 0.000 1.014 222 S CA 1.263 59.185 58.200 -0.462 0.000 0.957 222 S CB -0.127 62.840 63.200 -0.388 0.000 0.784 222 S HN 0.224 nan 8.310 nan 0.000 0.499 223 T N 1.670 115.913 114.554 -0.517 0.000 2.953 223 T HA 0.286 4.635 4.350 -0.001 0.000 0.247 223 T C 0.573 175.035 174.700 -0.397 0.000 1.029 223 T CA 0.801 62.634 62.100 -0.446 0.000 1.144 223 T CB -0.013 68.588 68.868 -0.446 0.000 0.870 223 T HN 0.563 nan 8.240 nan 0.000 0.446 224 V N -0.762 118.855 119.914 -0.495 0.000 2.638 224 V HA 0.918 5.037 4.120 -0.001 0.000 0.306 224 V C 0.938 176.826 176.094 -0.343 0.000 1.052 224 V CA -1.075 60.993 62.300 -0.388 0.000 0.885 224 V CB 1.207 32.819 31.823 -0.351 0.000 0.999 224 V HN 0.211 nan 8.190 nan 0.000 0.424 225 A N 2.245 124.930 122.820 -0.226 0.000 1.883 225 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 225 A C 1.363 178.923 177.584 -0.039 0.000 1.186 225 A CA 1.785 53.719 52.037 -0.172 0.000 0.624 225 A CB -0.808 18.067 19.000 -0.209 0.000 0.822 225 A HN 1.670 nan 8.150 nan 0.000 0.444 226 D N -2.637 117.734 120.400 -0.049 0.000 2.697 226 D HA -0.099 4.540 4.640 -0.001 0.000 0.235 226 D C 0.911 177.265 176.300 0.090 0.000 1.167 226 D CA 1.998 56.030 54.000 0.053 0.000 0.656 226 D CB -1.391 39.486 40.800 0.128 0.000 1.025 226 D HN 1.392 nan 8.370 nan 0.000 0.419 227 G N -1.530 107.259 108.800 -0.019 0.000 2.424 227 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.207 227 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.207 227 G C 0.535 175.355 174.900 -0.135 0.000 1.061 227 G CA -0.040 45.036 45.100 -0.040 0.000 0.657 227 G HN 0.503 nan 8.290 nan 0.000 0.508 228 L N 1.366 122.402 121.223 -0.312 0.000 2.473 228 L HA 0.387 4.726 4.340 -0.001 0.000 0.268 228 L C 2.113 178.799 176.870 -0.306 0.000 1.215 228 L CA 0.039 54.591 54.840 -0.481 0.000 0.823 228 L CB 0.481 42.129 42.059 -0.686 0.000 1.099 228 L HN 0.258 nan 8.230 nan 0.000 0.483 229 I N -0.593 119.791 120.570 -0.310 0.000 2.493 229 I HA -0.128 4.041 4.170 -0.001 0.000 0.254 229 I C 0.977 176.719 176.117 -0.624 0.000 1.160 229 I CA 1.154 62.169 61.300 -0.475 0.000 1.445 229 I CB 0.318 37.893 38.000 -0.708 0.000 1.086 229 I HN 0.765 nan 8.210 nan 0.000 0.433 230 T N -1.457 112.797 114.554 -0.500 0.000 2.731 230 T HA 0.284 4.634 4.350 -0.001 0.000 0.300 230 T C -0.556 173.967 174.700 -0.294 0.000 1.283 230 T CA -0.197 61.650 62.100 -0.421 0.000 1.005 230 T CB 1.173 69.774 68.868 -0.445 0.000 1.420 230 T HN 0.198 nan 8.240 nan 0.000 0.503 231 T N 1.262 115.672 114.554 -0.241 0.000 2.899 231 T HA 0.544 4.893 4.350 -0.001 0.000 0.295 231 T C 0.393 174.926 174.700 -0.278 0.000 1.033 231 T CA -0.687 61.245 62.100 -0.280 0.000 1.084 231 T CB 0.031 68.717 68.868 -0.302 0.000 0.979 231 T HN 0.481 nan 8.240 nan 0.000 0.532 232 L N 2.540 123.504 121.223 -0.431 0.000 2.385 232 L HA 0.231 4.570 4.340 -0.001 0.000 0.285 232 L C 1.379 178.104 176.870 -0.243 0.000 1.125 232 L CA -0.306 54.161 54.840 -0.622 0.000 0.890 232 L CB -0.477 40.730 42.059 -1.419 0.000 1.251 232 L HN 0.890 nan 8.230 nan 0.000 0.445 233 H N 2.628 121.623 119.070 -0.124 0.000 2.406 233 H HA 0.140 4.695 4.556 -0.001 0.000 0.304 233 H C -0.214 174.946 175.328 -0.280 0.000 1.042 233 H CA 0.134 55.942 56.048 -0.401 0.000 1.360 233 H CB 0.650 29.893 29.762 -0.864 0.000 1.448 233 H HN 0.445 nan 8.280 nan 0.000 0.553 234 Y N 1.184 121.767 120.300 0.473 0.000 2.646 234 Y HA 0.310 4.859 4.550 -0.001 0.000 0.334 234 Y C -2.515 173.422 175.900 0.061 0.000 1.004 234 Y CA -3.068 55.168 58.100 0.227 0.000 1.301 234 Y CB 1.025 39.531 38.460 0.077 0.000 1.093 234 Y HN 0.129 nan 8.280 nan 0.000 0.530 235 P HA -0.048 nan 4.420 nan 0.000 0.264 235 P C -0.112 177.154 177.300 -0.057 0.000 1.183 235 P CA 0.312 63.197 63.100 -0.358 0.000 0.763 235 P CB 0.719 32.361 31.700 -0.096 0.000 0.807 236 A N 6.033 128.824 122.820 -0.050 0.000 2.407 236 A HA 0.450 4.769 4.320 -0.001 0.000 0.248 236 A C -1.967 175.725 177.584 0.180 0.000 1.082 236 A CA -1.183 50.888 52.037 0.058 0.000 0.785 236 A CB -0.855 18.122 19.000 -0.038 0.000 1.020 236 A HN 0.409 nan 8.150 nan 0.000 0.489 237 P HA 0.189 nan 4.420 nan 0.000 0.275 237 P C -0.249 177.130 177.300 0.133 0.000 1.228 237 P CA -0.437 62.714 63.100 0.084 0.000 0.786 237 P CB 0.515 32.239 31.700 0.041 0.000 0.927 238 K N 0.000 120.408 120.400 0.013 0.000 2.780 238 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 238 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 238 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543