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_A DATA FIRST_RESID 140 DATA SEQUENCE SLEKHSWYHG PVSRNAAEYL LSSGINGSFL VRESESSPGQ RSISLRYEGR DATA SEQUENCE VYHYRINTAS DGKLYVSSES RFNTLAELVH HHSTVADGLI TTLHYPAPKR 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 140 S HA 0.000 nan 4.470 nan 0.000 0.327 140 S C 0.000 174.485 174.600 -0.191 0.000 1.055 140 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 140 S CB 0.000 63.140 63.200 -0.099 0.000 0.593 141 L N 2.539 123.634 121.223 -0.213 0.000 2.081 141 L HA -0.122 4.237 4.340 0.031 0.000 0.212 141 L C 2.073 178.761 176.870 -0.304 0.000 1.080 141 L CA 1.595 56.237 54.840 -0.331 0.000 0.754 141 L CB -0.369 41.245 42.059 -0.742 0.000 0.893 141 L HN 0.713 nan 8.230 nan 0.000 0.433 142 E N 0.315 120.415 120.200 -0.167 0.000 2.267 142 E HA -0.229 4.139 4.350 0.031 0.000 0.197 142 E C 1.926 178.451 176.600 -0.125 0.000 0.998 142 E CA 1.039 57.429 56.400 -0.017 0.000 0.830 142 E CB -0.215 29.489 29.700 0.007 0.000 0.751 142 E HN 0.543 nan 8.360 nan 0.000 0.491 143 K N -0.115 120.145 120.400 -0.234 0.000 2.209 143 K HA -0.111 4.227 4.320 0.031 0.000 0.204 143 K C 0.351 176.749 176.600 -0.338 0.000 1.048 143 K CA 1.041 57.154 56.287 -0.290 0.000 0.940 143 K CB -0.193 32.095 32.500 -0.354 0.000 0.729 143 K HN 0.156 nan 8.250 nan 0.000 0.451 144 H N 1.234 120.101 119.070 -0.339 0.000 2.646 144 H HA 0.123 4.694 4.556 0.025 0.000 0.325 144 H C 0.618 175.685 175.328 -0.436 0.000 1.075 144 H CA -0.293 55.436 56.048 -0.532 0.000 1.421 144 H CB 1.902 30.883 29.762 -1.302 0.000 1.461 144 H HN 0.139 nan 8.280 nan 0.000 0.525 145 S N 3.267 118.893 115.700 -0.122 0.000 2.442 145 S HA -0.124 4.365 4.470 0.031 0.000 0.236 145 S C 1.883 176.509 174.600 0.044 0.000 1.007 145 S CA 0.702 58.873 58.200 -0.049 0.000 0.965 145 S CB -0.035 63.188 63.200 0.038 0.000 0.773 145 S HN 0.780 nan 8.310 nan 0.000 0.504 146 W N -0.253 121.110 121.300 0.104 0.000 2.800 146 W HA 0.207 4.889 4.660 0.037 0.000 0.249 146 W C 0.247 176.873 176.519 0.178 0.000 1.294 146 W CA -0.372 56.940 57.345 -0.056 0.000 1.402 146 W CB -0.556 28.785 29.460 -0.199 0.000 1.126 146 W HN 0.211 nan 8.180 nan 0.000 0.652 147 Y N 2.482 122.755 120.300 -0.044 0.000 2.504 147 Y HA 0.250 4.810 4.550 0.016 0.000 0.339 147 Y C 1.232 177.189 175.900 0.095 0.000 0.974 147 Y CA -0.416 57.697 58.100 0.021 0.000 1.232 147 Y CB -0.061 38.179 38.460 -0.366 0.000 1.108 147 Y HN -0.022 nan 8.280 nan 0.000 0.509 148 H N 3.864 122.625 119.070 -0.516 0.000 2.575 148 H HA 0.185 4.758 4.556 0.029 0.000 0.267 148 H C 1.467 176.566 175.328 -0.382 0.000 0.966 148 H CA 0.285 56.140 56.048 -0.322 0.000 1.165 148 H CB 0.573 30.238 29.762 -0.162 0.000 1.433 148 H HN 0.994 nan 8.280 nan 0.000 0.544 149 G N 2.193 110.572 108.800 -0.702 0.000 2.547 149 G HA2 -0.272 3.706 3.960 0.031 0.000 0.271 149 G HA3 -0.272 3.706 3.960 0.031 0.000 0.271 149 G C -2.186 172.648 174.900 -0.109 0.000 1.209 149 G CA -0.350 44.553 45.100 -0.328 0.000 0.959 149 G HN 0.193 nan 8.290 nan 0.000 0.563 150 P HA 0.444 nan 4.420 nan 0.000 0.268 150 P C -0.085 177.224 177.300 0.016 0.000 1.541 150 P CA 0.524 63.632 63.100 0.013 0.000 1.093 150 P CB 0.341 32.058 31.700 0.028 0.000 1.551 151 V N 1.120 121.046 119.914 0.020 0.000 2.823 151 V HA 0.723 4.862 4.120 0.031 0.000 0.312 151 V C 0.322 176.435 176.094 0.032 0.000 1.072 151 V CA -1.110 61.213 62.300 0.038 0.000 0.937 151 V CB 1.644 33.511 31.823 0.073 0.000 1.013 151 V HN 0.472 nan 8.190 nan 0.000 0.430 152 S N 3.162 118.880 115.700 0.030 0.000 2.624 152 S HA 0.346 4.834 4.470 0.031 0.000 0.263 152 S C 1.090 175.701 174.600 0.019 0.000 1.287 152 S CA 0.298 58.506 58.200 0.013 0.000 0.990 152 S CB 1.072 64.274 63.200 0.003 0.000 0.950 152 S HN 1.074 nan 8.310 nan 0.000 0.561 153 R N 1.117 121.602 120.500 -0.025 0.000 2.096 153 R HA -0.168 4.190 4.340 0.031 0.000 0.240 153 R C 1.761 178.075 176.300 0.022 0.000 1.139 153 R CA 2.046 58.109 56.100 -0.060 0.000 0.952 153 R CB -0.578 29.608 30.300 -0.191 0.000 0.854 153 R HN 0.766 nan 8.270 nan 0.000 0.436 154 N N 0.319 119.024 118.700 0.009 0.000 2.142 154 N HA -0.140 4.619 4.740 0.031 0.000 0.186 154 N C 1.674 177.230 175.510 0.078 0.000 1.023 154 N CA 1.400 54.471 53.050 0.036 0.000 0.852 154 N CB -0.282 38.209 38.487 0.008 0.000 0.998 154 N HN 0.350 nan 8.380 nan 0.000 0.424 155 A N 1.314 124.179 122.820 0.075 0.000 1.940 155 A HA -0.043 4.295 4.320 0.031 0.000 0.219 155 A C 2.410 180.094 177.584 0.167 0.000 1.176 155 A CA 1.917 54.033 52.037 0.132 0.000 0.631 155 A CB -0.758 18.303 19.000 0.102 0.000 0.814 155 A HN 0.325 nan 8.150 nan 0.000 0.446 156 A N -0.378 122.513 122.820 0.118 0.000 1.940 156 A HA -0.186 4.152 4.320 0.031 0.000 0.219 156 A C 1.930 179.567 177.584 0.089 0.000 1.176 156 A CA 1.747 53.840 52.037 0.095 0.000 0.631 156 A CB -0.453 18.638 19.000 0.152 0.000 0.814 156 A HN 0.498 nan 8.150 nan 0.000 0.446 157 E N -1.119 119.153 120.200 0.120 0.000 2.085 157 E HA -0.226 4.143 4.350 0.031 0.000 0.194 157 E C 1.825 178.487 176.600 0.103 0.000 0.994 157 E CA 1.669 58.125 56.400 0.093 0.000 0.801 157 E CB -0.553 29.203 29.700 0.093 0.000 0.743 157 E HN 0.844 nan 8.360 nan 0.000 0.453 158 Y N 1.426 121.735 120.300 0.016 0.000 2.145 158 Y HA -0.150 4.417 4.550 0.028 0.000 0.286 158 Y C 2.201 178.109 175.900 0.014 0.000 1.145 158 Y CA 1.345 59.452 58.100 0.012 0.000 1.148 158 Y CB -0.477 37.992 38.460 0.014 0.000 0.981 158 Y HN -0.076 nan 8.280 nan 0.000 0.507 159 L N -0.228 120.922 121.223 -0.123 0.000 2.191 159 L HA -0.182 4.177 4.340 0.031 0.000 0.212 159 L C 1.850 178.612 176.870 -0.179 0.000 1.103 159 L CA 1.007 55.716 54.840 -0.219 0.000 0.769 159 L CB -0.396 41.631 42.059 -0.053 0.000 0.908 159 L HN 0.268 nan 8.230 nan 0.000 0.438 160 L N -1.457 119.702 121.223 -0.107 0.000 2.628 160 L HA 0.057 4.416 4.340 0.031 0.000 0.229 160 L C 2.362 179.192 176.870 -0.066 0.000 1.137 160 L CA -0.075 54.724 54.840 -0.069 0.000 0.909 160 L CB 0.055 42.099 42.059 -0.026 0.000 1.137 160 L HN 0.099 nan 8.230 nan 0.000 0.470 161 S N 0.276 115.916 115.700 -0.100 0.000 2.382 161 S HA -0.155 4.333 4.470 0.031 0.000 0.228 161 S C 1.840 176.401 174.600 -0.064 0.000 1.027 161 S CA 1.772 59.933 58.200 -0.065 0.000 0.991 161 S CB 0.029 63.194 63.200 -0.058 0.000 0.823 161 S HN 0.552 nan 8.310 nan 0.000 0.469 162 S N -0.032 115.615 115.700 -0.089 0.000 2.601 162 S HA 0.507 4.995 4.470 0.031 0.000 0.244 162 S C 0.711 175.260 174.600 -0.086 0.000 1.001 162 S CA -0.115 58.038 58.200 -0.079 0.000 0.984 162 S CB 0.218 63.369 63.200 -0.082 0.000 0.842 162 S HN 0.486 nan 8.310 nan 0.000 0.474 163 G N 1.929 110.686 108.800 -0.071 0.000 2.683 163 G HA2 0.554 4.532 3.960 0.031 0.000 0.260 163 G HA3 0.554 4.532 3.960 0.031 0.000 0.260 163 G C 0.065 174.929 174.900 -0.060 0.000 1.238 163 G CA -0.507 44.558 45.100 -0.059 0.000 0.934 163 G HN 0.736 nan 8.290 nan 0.000 0.534 164 I N -3.141 117.397 120.570 -0.053 0.000 3.457 164 I HA 0.487 4.676 4.170 0.031 0.000 0.307 164 I C -0.707 175.460 176.117 0.082 0.000 1.138 164 I CA -1.513 59.766 61.300 -0.036 0.000 0.974 164 I CB 1.503 39.425 38.000 -0.130 0.000 1.324 164 I HN 0.165 nan 8.210 nan 0.000 0.485 165 N N 1.642 120.397 118.700 0.091 0.000 2.357 165 N HA 0.229 4.988 4.740 0.031 0.000 0.257 165 N C 0.923 176.632 175.510 0.332 0.000 1.250 165 N CA 1.567 54.733 53.050 0.193 0.000 0.862 165 N CB 0.481 39.058 38.487 0.149 0.000 1.066 165 N HN 1.059 nan 8.380 nan 0.000 0.468 166 G N 0.689 109.693 108.800 0.340 0.000 2.176 166 G HA2 -0.293 3.686 3.960 0.031 0.000 0.253 166 G HA3 -0.293 3.686 3.960 0.031 0.000 0.253 166 G C 0.093 175.257 174.900 0.441 0.000 0.979 166 G CA 0.275 45.574 45.100 0.331 0.000 0.641 166 G HN 0.588 nan 8.290 nan 0.000 0.530 167 S N 0.514 116.467 115.700 0.421 0.000 2.562 167 S HA 0.661 5.149 4.470 0.031 0.000 0.281 167 S C -0.157 174.669 174.600 0.377 0.000 1.333 167 S CA 0.689 59.121 58.200 0.385 0.000 1.052 167 S CB 0.508 63.822 63.200 0.190 0.000 0.884 167 S HN 1.392 nan 8.310 nan 0.000 0.506 168 F N 0.891 120.904 119.950 0.105 0.000 2.713 168 F HA 0.810 5.355 4.527 0.029 0.000 0.311 168 F C -1.823 173.999 175.800 0.036 0.000 1.141 168 F CA -1.713 56.319 58.000 0.055 0.000 0.939 168 F CB 0.697 39.719 39.000 0.037 0.000 1.325 168 F HN 0.433 nan 8.300 nan 0.000 0.453 169 L N 0.056 121.235 121.223 -0.074 0.000 2.465 169 L HA 0.918 5.277 4.340 0.031 0.000 0.257 169 L C -1.741 175.206 176.870 0.128 0.000 0.988 169 L CA -1.222 53.495 54.840 -0.205 0.000 0.827 169 L CB 1.743 43.441 42.059 -0.601 0.000 1.397 169 L HN 0.599 nan 8.230 nan 0.000 0.410 170 V N 1.866 121.924 119.914 0.241 0.000 2.427 170 V HA 0.776 4.915 4.120 0.031 0.000 0.286 170 V C 0.068 176.183 176.094 0.036 0.000 1.034 170 V CA -0.315 62.149 62.300 0.273 0.000 0.893 170 V CB 1.215 33.380 31.823 0.571 0.000 0.982 170 V HN 0.994 nan 8.190 nan 0.000 0.452 171 R N 2.800 123.326 120.500 0.044 0.000 2.855 171 R HA 0.673 5.031 4.340 0.031 0.000 0.266 171 R C -1.265 175.057 176.300 0.036 0.000 1.034 171 R CA -1.005 55.074 56.100 -0.034 0.000 0.944 171 R CB 1.856 32.158 30.300 0.004 0.000 1.219 171 R HN 0.434 nan 8.270 nan 0.000 0.474 172 E N 1.313 121.527 120.200 0.023 0.000 2.229 172 E HA 0.081 4.449 4.350 0.031 0.000 0.283 172 E C -0.577 176.051 176.600 0.046 0.000 1.030 172 E CA -0.250 56.188 56.400 0.063 0.000 0.836 172 E CB 1.705 31.445 29.700 0.067 0.000 1.068 172 E HN 0.552 nan 8.360 nan 0.000 0.401 173 S N 2.613 118.341 115.700 0.047 0.000 2.531 173 S HA 0.022 4.510 4.470 0.031 0.000 0.279 173 S C 0.890 175.499 174.600 0.015 0.000 1.305 173 S CA -0.198 58.018 58.200 0.026 0.000 1.058 173 S CB 0.476 63.692 63.200 0.026 0.000 0.899 173 S HN 0.386 nan 8.310 nan 0.000 0.493 174 E N 2.667 122.867 120.200 0.000 0.000 2.230 174 E HA -0.069 4.299 4.350 0.031 0.000 0.192 174 E C 2.098 178.694 176.600 -0.007 0.000 0.987 174 E CA 0.978 57.376 56.400 -0.003 0.000 0.841 174 E CB -0.038 29.656 29.700 -0.010 0.000 0.783 174 E HN 0.880 nan 8.360 nan 0.000 0.481 175 S N 0.726 116.417 115.700 -0.015 0.000 2.402 175 S HA -0.083 4.406 4.470 0.031 0.000 0.229 175 S C 1.113 175.711 174.600 -0.004 0.000 1.021 175 S CA 0.663 58.854 58.200 -0.015 0.000 0.974 175 S CB -0.077 63.108 63.200 -0.026 0.000 0.800 175 S HN 0.102 nan 8.310 nan 0.000 0.484 176 S N 0.980 116.682 115.700 0.003 0.000 2.775 176 S HA 0.626 5.114 4.470 0.031 0.000 0.277 176 S C -3.281 171.330 174.600 0.020 0.000 1.156 176 S CA -1.535 56.672 58.200 0.011 0.000 1.081 176 S CB 1.621 64.828 63.200 0.011 0.000 1.054 176 S HN 0.020 nan 8.310 nan 0.000 0.482 177 P HA 0.220 nan 4.420 nan 0.000 0.269 177 P C 1.411 178.734 177.300 0.037 0.000 1.205 177 P CA 1.468 64.585 63.100 0.030 0.000 0.780 177 P CB 0.070 31.786 31.700 0.025 0.000 0.858 178 G N -0.239 108.590 108.800 0.048 0.000 2.284 178 G HA2 -0.302 3.677 3.960 0.031 0.000 0.268 178 G HA3 -0.302 3.677 3.960 0.031 0.000 0.268 178 G C 0.067 175.006 174.900 0.064 0.000 0.980 178 G CA 0.238 45.372 45.100 0.057 0.000 0.631 178 G HN 0.639 nan 8.290 nan 0.000 0.548 179 Q N 0.202 120.035 119.800 0.055 0.000 2.235 179 Q HA 0.614 4.973 4.340 0.031 0.000 0.250 179 Q C 0.408 176.453 176.000 0.074 0.000 0.909 179 Q CA -0.364 55.471 55.803 0.054 0.000 0.910 179 Q CB 1.314 30.072 28.738 0.033 0.000 1.223 179 Q HN 0.451 nan 8.270 nan 0.000 0.432 180 R N 0.506 121.059 120.500 0.089 0.000 2.828 180 R HA 0.655 5.014 4.340 0.031 0.000 0.264 180 R C -0.662 175.701 176.300 0.106 0.000 1.022 180 R CA -0.471 55.702 56.100 0.121 0.000 1.021 180 R CB 1.822 32.233 30.300 0.184 0.000 1.163 180 R HN 0.555 nan 8.270 nan 0.000 0.494 181 S N 0.554 116.331 115.700 0.127 0.000 2.588 181 S HA 0.527 5.015 4.470 0.031 0.000 0.275 181 S C -0.731 173.974 174.600 0.176 0.000 1.130 181 S CA -0.730 57.555 58.200 0.142 0.000 0.855 181 S CB 1.642 64.925 63.200 0.138 0.000 1.116 181 S HN 0.368 nan 8.310 nan 0.000 0.472 182 I N 1.870 122.562 120.570 0.204 0.000 2.377 182 I HA 0.394 4.582 4.170 0.031 0.000 0.293 182 I C -0.322 175.945 176.117 0.251 0.000 0.987 182 I CA -0.224 61.208 61.300 0.221 0.000 1.185 182 I CB 1.799 39.881 38.000 0.138 0.000 1.341 182 I HN 0.442 nan 8.210 nan 0.000 0.455 183 S N 6.941 122.755 115.700 0.190 0.000 2.449 183 S HA 0.621 5.110 4.470 0.031 0.000 0.310 183 S C -0.793 173.873 174.600 0.111 0.000 1.096 183 S CA -0.477 57.753 58.200 0.049 0.000 1.095 183 S CB 1.499 64.706 63.200 0.011 0.000 1.007 183 S HN 0.373 nan 8.310 nan 0.000 0.474 184 L N 3.787 125.084 121.223 0.124 0.000 2.406 184 L HA 0.575 4.934 4.340 0.031 0.000 0.272 184 L C -0.393 176.629 176.870 0.253 0.000 0.980 184 L CA -0.577 54.403 54.840 0.233 0.000 0.831 184 L CB 1.506 43.721 42.059 0.260 0.000 1.253 184 L HN 0.668 nan 8.230 nan 0.000 0.406 185 R N 3.893 124.536 120.500 0.238 0.000 2.308 185 R HA 0.466 4.824 4.340 0.031 0.000 0.305 185 R C -1.971 174.542 176.300 0.355 0.000 1.053 185 R CA -0.302 55.941 56.100 0.237 0.000 0.957 185 R CB 0.768 31.152 30.300 0.141 0.000 1.022 185 R HN 0.725 nan 8.270 nan 0.000 0.461 186 Y N 3.219 123.667 120.300 0.246 0.000 2.399 186 Y HA 0.144 4.712 4.550 0.030 0.000 0.327 186 Y C -0.950 175.068 175.900 0.198 0.000 1.111 186 Y CA -0.752 57.466 58.100 0.196 0.000 1.047 186 Y CB 1.446 39.987 38.460 0.135 0.000 1.259 186 Y HN 0.849 nan 8.280 nan 0.000 0.434 187 E N 4.307 124.215 120.200 -0.487 0.000 2.238 187 E HA -0.249 4.120 4.350 0.031 0.000 0.219 187 E C 1.115 177.670 176.600 -0.074 0.000 1.275 187 E CA 1.683 57.894 56.400 -0.316 0.000 0.714 187 E CB -1.406 28.065 29.700 -0.382 0.000 1.154 187 E HN 1.365 nan 8.360 nan 0.000 0.363 188 G N -0.310 108.469 108.800 -0.035 0.000 2.205 188 G HA2 -0.392 3.586 3.960 0.031 0.000 0.261 188 G HA3 -0.392 3.586 3.960 0.031 0.000 0.261 188 G C 0.365 175.265 174.900 0.001 0.000 0.980 188 G CA 0.621 45.714 45.100 -0.012 0.000 0.632 188 G HN 0.452 nan 8.290 nan 0.000 0.533 189 R N -0.185 120.335 120.500 0.034 0.000 2.664 189 R HA 0.660 5.018 4.340 0.031 0.000 0.286 189 R C -0.480 175.757 176.300 -0.105 0.000 0.967 189 R CA -0.586 55.467 56.100 -0.079 0.000 0.933 189 R CB 1.664 31.860 30.300 -0.172 0.000 1.146 189 R HN 0.068 nan 8.270 nan 0.000 0.468 190 V N 4.239 124.010 119.914 -0.239 0.000 2.427 190 V HA 0.366 4.505 4.120 0.031 0.000 0.286 190 V C -1.051 174.734 176.094 -0.515 0.000 1.034 190 V CA -0.508 61.650 62.300 -0.237 0.000 0.893 190 V CB 1.240 32.945 31.823 -0.195 0.000 0.982 190 V HN 0.642 nan 8.190 nan 0.000 0.452 191 Y N 3.042 123.217 120.300 -0.208 0.000 2.377 191 Y HA 0.569 5.137 4.550 0.029 0.000 0.339 191 Y C 0.407 176.054 175.900 -0.421 0.000 1.011 191 Y CA -0.677 57.278 58.100 -0.242 0.000 1.093 191 Y CB 1.521 39.937 38.460 -0.074 0.000 1.201 191 Y HN 0.566 nan 8.280 nan 0.000 0.455 192 H N 3.408 122.379 119.070 -0.166 0.000 2.505 192 H HA 0.314 4.887 4.556 0.029 0.000 0.338 192 H C -1.502 173.643 175.328 -0.306 0.000 1.057 192 H CA -0.793 55.189 56.048 -0.111 0.000 1.202 192 H CB 1.330 31.053 29.762 -0.065 0.000 1.466 192 H HN 0.676 nan 8.280 nan 0.000 0.499 193 Y N 1.312 121.688 120.300 0.126 0.000 2.393 193 Y HA 0.315 4.882 4.550 0.029 0.000 0.341 193 Y C 0.720 176.642 175.900 0.037 0.000 0.988 193 Y CA -0.974 57.159 58.100 0.054 0.000 1.078 193 Y CB 1.613 40.064 38.460 -0.016 0.000 1.203 193 Y HN 0.352 nan 8.280 nan 0.000 0.453 194 R N 3.210 123.795 120.500 0.141 0.000 2.442 194 R HA 0.326 4.684 4.340 0.031 0.000 0.291 194 R C -0.868 175.447 176.300 0.025 0.000 1.069 194 R CA -0.167 55.974 56.100 0.067 0.000 1.022 194 R CB 0.508 30.819 30.300 0.018 0.000 0.976 194 R HN 0.612 nan 8.270 nan 0.000 0.443 195 I N 3.798 124.375 120.570 0.011 0.000 2.301 195 I HA 0.062 4.251 4.170 0.031 0.000 0.292 195 I C 0.128 176.164 176.117 -0.135 0.000 1.046 195 I CA -0.342 60.931 61.300 -0.044 0.000 1.282 195 I CB 0.542 38.562 38.000 0.034 0.000 1.409 195 I HN 0.426 nan 8.210 nan 0.000 0.484 196 N N 4.638 123.113 118.700 -0.374 0.000 2.530 196 N HA 0.263 5.021 4.740 0.031 0.000 0.277 196 N C -0.405 174.898 175.510 -0.343 0.000 1.168 196 N CA -0.123 52.620 53.050 -0.511 0.000 0.979 196 N CB 1.494 39.297 38.487 -1.140 0.000 1.141 196 N HN 0.430 nan 8.380 nan 0.000 0.459 197 T N 0.952 115.437 114.554 -0.115 0.000 2.756 197 T HA 0.460 4.829 4.350 0.031 0.000 0.290 197 T C 0.457 175.234 174.700 0.129 0.000 0.985 197 T CA -0.622 61.499 62.100 0.035 0.000 0.955 197 T CB 1.048 69.943 68.868 0.045 0.000 0.930 197 T HN 0.552 nan 8.240 nan 0.000 0.451 198 A N 2.529 125.502 122.820 0.255 0.000 2.366 198 A HA 0.412 4.751 4.320 0.031 0.000 0.250 198 A C 1.799 179.457 177.584 0.123 0.000 1.099 198 A CA -0.015 52.169 52.037 0.246 0.000 0.794 198 A CB -0.032 19.093 19.000 0.209 0.000 1.056 198 A HN 0.930 nan 8.150 nan 0.000 0.499 199 S N -0.256 115.498 115.700 0.089 0.000 2.423 199 S HA -0.148 4.340 4.470 0.031 0.000 0.231 199 S C 0.829 175.455 174.600 0.045 0.000 1.014 199 S CA 1.357 59.591 58.200 0.056 0.000 0.965 199 S CB -0.360 62.864 63.200 0.040 0.000 0.785 199 S HN 0.835 nan 8.310 nan 0.000 0.495 200 D N 0.044 120.469 120.400 0.042 0.000 2.342 200 D HA 0.306 4.964 4.640 0.031 0.000 0.221 200 D C 1.354 177.680 176.300 0.043 0.000 1.101 200 D CA 0.459 54.477 54.000 0.031 0.000 0.837 200 D CB -0.343 40.464 40.800 0.012 0.000 0.938 200 D HN 0.533 nan 8.370 nan 0.000 0.508 201 G N 0.298 109.135 108.800 0.062 0.000 2.241 201 G HA2 -0.300 3.678 3.960 0.031 0.000 0.244 201 G HA3 -0.300 3.678 3.960 0.031 0.000 0.244 201 G C 0.316 175.271 174.900 0.092 0.000 0.998 201 G CA 0.073 45.215 45.100 0.069 0.000 0.621 201 G HN 0.455 nan 8.290 nan 0.000 0.519 202 K N 0.466 120.924 120.400 0.097 0.000 2.380 202 K HA 0.515 4.853 4.320 0.031 0.000 0.267 202 K C 0.467 177.192 176.600 0.209 0.000 0.990 202 K CA 0.108 56.471 56.287 0.126 0.000 0.946 202 K CB 0.636 33.177 32.500 0.070 0.000 0.937 202 K HN 0.297 nan 8.250 nan 0.000 0.491 203 L N 2.808 124.173 121.223 0.235 0.000 2.331 203 L HA 0.543 4.902 4.340 0.031 0.000 0.275 203 L C -0.735 176.366 176.870 0.385 0.000 1.022 203 L CA -1.090 53.896 54.840 0.244 0.000 0.812 203 L CB 0.766 42.939 42.059 0.190 0.000 1.257 203 L HN 0.669 nan 8.230 nan 0.000 0.435 204 Y N -0.305 120.079 120.300 0.140 0.000 2.565 204 Y HA 0.463 5.033 4.550 0.033 0.000 0.330 204 Y C -0.693 175.277 175.900 0.118 0.000 1.150 204 Y CA -1.057 57.137 58.100 0.157 0.000 1.055 204 Y CB 0.694 39.210 38.460 0.093 0.000 1.337 204 Y HN 0.128 nan 8.280 nan 0.000 0.457 205 V N 0.916 120.950 119.914 0.201 0.000 2.492 205 V HA 0.076 4.215 4.120 0.031 0.000 0.241 205 V C 0.750 176.988 176.094 0.241 0.000 1.041 205 V CA 1.329 63.673 62.300 0.073 0.000 1.057 205 V CB 0.511 32.236 31.823 -0.164 0.000 0.711 205 V HN 0.781 nan 8.190 nan 0.000 0.468 206 S N -0.895 115.010 115.700 0.343 0.000 2.451 206 S HA 0.282 4.770 4.470 0.031 0.000 0.301 206 S C 1.254 176.015 174.600 0.269 0.000 1.116 206 S CA 0.186 58.561 58.200 0.292 0.000 1.093 206 S CB 1.569 64.898 63.200 0.215 0.000 1.017 206 S HN 0.253 nan 8.310 nan 0.000 0.482 207 S N 2.701 118.484 115.700 0.139 0.000 2.387 207 S HA -0.158 4.331 4.470 0.031 0.000 0.230 207 S C 1.567 176.001 174.600 -0.276 0.000 1.035 207 S CA 1.917 59.986 58.200 -0.219 0.000 1.014 207 S CB -0.444 62.687 63.200 -0.116 0.000 0.836 207 S HN 0.876 nan 8.310 nan 0.000 0.466 208 E N -0.108 120.018 120.200 -0.123 0.000 2.418 208 E HA 0.033 4.401 4.350 0.031 0.000 0.197 208 E C -0.532 175.956 176.600 -0.187 0.000 1.026 208 E CA 0.284 56.601 56.400 -0.138 0.000 0.862 208 E CB 0.206 29.862 29.700 -0.073 0.000 0.799 208 E HN 0.332 nan 8.360 nan 0.000 0.518 209 S N 0.549 116.149 115.700 -0.166 0.000 2.539 209 S HA 0.391 4.879 4.470 0.031 0.000 0.235 209 S C -0.846 173.546 174.600 -0.346 0.000 1.326 209 S CA -0.686 57.332 58.200 -0.304 0.000 1.183 209 S CB 1.026 64.133 63.200 -0.156 0.000 1.073 209 S HN 0.097 nan 8.310 nan 0.000 0.480 210 R N 1.602 121.726 120.500 -0.628 0.000 2.589 210 R HA 0.725 5.083 4.340 0.031 0.000 0.293 210 R C -1.341 174.499 176.300 -0.768 0.000 0.963 210 R CA -0.575 55.284 56.100 -0.402 0.000 0.905 210 R CB 1.368 31.512 30.300 -0.260 0.000 1.144 210 R HN 0.379 nan 8.270 nan 0.000 0.459 211 F N -0.004 119.967 119.950 0.035 0.000 2.588 211 F HA 0.309 4.854 4.527 0.029 0.000 0.314 211 F C 1.167 176.991 175.800 0.039 0.000 1.069 211 F CA -1.010 56.998 58.000 0.015 0.000 0.931 211 F CB 1.523 40.532 39.000 0.014 0.000 1.260 211 F HN 0.367 nan 8.300 nan 0.000 0.465 212 N N -0.156 118.669 118.700 0.208 0.000 2.309 212 N HA -0.054 4.704 4.740 0.031 0.000 0.182 212 N C 0.399 175.996 175.510 0.144 0.000 1.018 212 N CA 1.202 54.334 53.050 0.136 0.000 0.876 212 N CB -0.069 38.475 38.487 0.096 0.000 0.972 212 N HN 0.743 nan 8.380 nan 0.000 0.434 213 T N -3.300 111.357 114.554 0.172 0.000 2.896 213 T HA 0.338 4.707 4.350 0.031 0.000 0.297 213 T C 0.873 175.655 174.700 0.136 0.000 1.108 213 T CA -0.816 61.366 62.100 0.137 0.000 1.004 213 T CB 1.632 70.567 68.868 0.111 0.000 1.159 213 T HN -0.179 nan 8.240 nan 0.000 0.499 214 L N 2.032 123.339 121.223 0.141 0.000 2.042 214 L HA 0.120 4.479 4.340 0.031 0.000 0.210 214 L C 2.813 179.717 176.870 0.057 0.000 1.076 214 L CA 2.671 57.596 54.840 0.141 0.000 0.749 214 L CB -1.357 40.853 42.059 0.251 0.000 0.893 214 L HN 0.980 nan 8.230 nan 0.000 0.432 215 A N -0.948 121.955 122.820 0.139 0.000 1.908 215 A HA -0.257 4.082 4.320 0.031 0.000 0.218 215 A C 2.172 179.710 177.584 -0.077 0.000 1.181 215 A CA 1.963 54.046 52.037 0.077 0.000 0.627 215 A CB -0.614 18.485 19.000 0.165 0.000 0.818 215 A HN 0.618 nan 8.150 nan 0.000 0.445 216 E N -0.937 119.221 120.200 -0.069 0.000 2.106 216 E HA -0.151 4.218 4.350 0.031 0.000 0.192 216 E C 1.926 178.192 176.600 -0.557 0.000 0.984 216 E CA 1.038 57.327 56.400 -0.185 0.000 0.806 216 E CB -0.216 29.478 29.700 -0.010 0.000 0.750 216 E HN 0.497 nan 8.360 nan 0.000 0.458 217 L N 0.659 121.608 121.223 -0.457 0.000 2.017 217 L HA -0.153 4.205 4.340 0.031 0.000 0.208 217 L C 2.215 178.879 176.870 -0.342 0.000 1.073 217 L CA 1.412 55.954 54.840 -0.497 0.000 0.745 217 L CB -0.419 41.617 42.059 -0.038 0.000 0.894 217 L HN -0.051 nan 8.230 nan 0.000 0.432 218 V N -0.571 119.113 119.914 -0.384 0.000 2.287 218 V HA -0.354 3.784 4.120 0.031 0.000 0.248 218 V C 2.539 178.386 176.094 -0.412 0.000 1.053 218 V CA 2.068 64.052 62.300 -0.528 0.000 1.027 218 V CB -0.956 30.248 31.823 -1.033 0.000 0.646 218 V HN 0.681 nan 8.190 nan 0.000 0.447 219 H N -0.130 118.698 119.070 -0.403 0.000 2.289 219 H HA -0.267 4.307 4.556 0.030 0.000 0.296 219 H C 2.328 177.466 175.328 -0.316 0.000 1.091 219 H CA 2.587 58.458 56.048 -0.296 0.000 1.274 219 H CB -0.350 29.287 29.762 -0.208 0.000 1.364 219 H HN 0.647 nan 8.280 nan 0.000 0.490 220 H N -0.526 118.248 119.070 -0.492 0.000 2.289 220 H HA -0.162 4.412 4.556 0.030 0.000 0.296 220 H C 1.877 176.887 175.328 -0.531 0.000 1.091 220 H CA 2.367 58.079 56.048 -0.560 0.000 1.274 220 H CB -0.384 28.902 29.762 -0.794 0.000 1.364 220 H HN 0.520 nan 8.280 nan 0.000 0.490 221 H N -0.694 118.078 119.070 -0.496 0.000 2.556 221 H HA 0.028 4.602 4.556 0.030 0.000 0.268 221 H C 2.154 177.151 175.328 -0.552 0.000 0.996 221 H CA 0.927 56.658 56.048 -0.528 0.000 1.157 221 H CB 0.079 29.593 29.762 -0.414 0.000 1.355 221 H HN 0.538 nan 8.280 nan 0.000 0.597 222 S N 0.108 115.523 115.700 -0.474 0.000 2.496 222 S HA -0.087 4.401 4.470 0.031 0.000 0.224 222 S C 2.085 176.414 174.600 -0.451 0.000 0.996 222 S CA 1.062 58.980 58.200 -0.470 0.000 0.927 222 S CB -0.133 62.816 63.200 -0.418 0.000 0.774 222 S HN 0.471 nan 8.310 nan 0.000 0.524 223 T N -1.571 112.692 114.554 -0.486 0.000 3.023 223 T HA 0.393 4.761 4.350 0.031 0.000 0.249 223 T C 0.318 174.791 174.700 -0.379 0.000 1.050 223 T CA 0.297 62.148 62.100 -0.415 0.000 1.088 223 T CB 0.166 68.789 68.868 -0.408 0.000 0.946 223 T HN 0.327 nan 8.240 nan 0.000 0.480 224 V N 0.652 120.283 119.914 -0.472 0.000 2.733 224 V HA 0.762 4.900 4.120 0.031 0.000 0.306 224 V C 0.957 176.844 176.094 -0.346 0.000 1.084 224 V CA -0.419 61.651 62.300 -0.384 0.000 0.905 224 V CB 1.510 33.106 31.823 -0.378 0.000 1.010 224 V HN 0.351 nan 8.190 nan 0.000 0.424 225 A N 4.114 126.801 122.820 -0.223 0.000 1.877 225 A HA -0.032 4.306 4.320 0.031 0.000 0.216 225 A C 1.185 178.747 177.584 -0.036 0.000 1.186 225 A CA 1.708 53.647 52.037 -0.163 0.000 0.620 225 A CB -0.581 18.310 19.000 -0.182 0.000 0.822 225 A HN 1.706 nan 8.150 nan 0.000 0.443 226 D N -2.739 117.628 120.400 -0.055 0.000 2.697 226 D HA -0.073 4.585 4.640 0.031 0.000 0.235 226 D C 0.886 177.252 176.300 0.109 0.000 1.167 226 D CA 2.000 56.025 54.000 0.042 0.000 0.656 226 D CB -1.407 39.428 40.800 0.060 0.000 1.025 226 D HN 1.448 nan 8.370 nan 0.000 0.419 227 G N -1.350 107.453 108.800 0.005 0.000 2.339 227 G HA2 -0.249 3.730 3.960 0.031 0.000 0.209 227 G HA3 -0.249 3.730 3.960 0.031 0.000 0.209 227 G C 0.533 175.367 174.900 -0.110 0.000 1.015 227 G CA -0.004 45.090 45.100 -0.010 0.000 0.635 227 G HN 0.532 nan 8.290 nan 0.000 0.499 228 L N 1.182 122.238 121.223 -0.278 0.000 2.464 228 L HA 0.434 4.792 4.340 0.031 0.000 0.264 228 L C 2.103 178.799 176.870 -0.291 0.000 1.199 228 L CA -0.107 54.433 54.840 -0.500 0.000 0.818 228 L CB 0.620 42.301 42.059 -0.631 0.000 1.102 228 L HN 0.211 nan 8.230 nan 0.000 0.473 229 I N -0.445 119.960 120.570 -0.275 0.000 2.614 229 I HA -0.137 4.051 4.170 0.031 0.000 0.258 229 I C 0.932 176.718 176.117 -0.553 0.000 1.189 229 I CA 1.154 62.182 61.300 -0.452 0.000 1.462 229 I CB 0.290 37.851 38.000 -0.732 0.000 1.092 229 I HN 0.766 nan 8.210 nan 0.000 0.442 230 T N -1.648 112.664 114.554 -0.403 0.000 2.711 230 T HA 0.274 4.642 4.350 0.031 0.000 0.302 230 T C -0.528 174.033 174.700 -0.232 0.000 1.373 230 T CA -0.160 61.759 62.100 -0.302 0.000 1.000 230 T CB 1.027 69.766 68.868 -0.216 0.000 1.483 230 T HN 0.177 nan 8.240 nan 0.000 0.499 231 T N 1.247 115.684 114.554 -0.196 0.000 2.868 231 T HA 0.597 4.965 4.350 0.031 0.000 0.292 231 T C 0.400 174.933 174.700 -0.279 0.000 1.028 231 T CA -0.757 61.187 62.100 -0.260 0.000 1.059 231 T CB 0.059 68.754 68.868 -0.288 0.000 0.991 231 T HN 0.513 nan 8.240 nan 0.000 0.531 232 L N 2.687 123.635 121.223 -0.458 0.000 2.361 232 L HA 0.236 4.594 4.340 0.031 0.000 0.278 232 L C 1.231 177.848 176.870 -0.421 0.000 1.113 232 L CA -0.446 53.949 54.840 -0.742 0.000 0.849 232 L CB 0.222 41.430 42.059 -1.417 0.000 1.155 232 L HN 0.784 nan 8.230 nan 0.000 0.452 233 H N 3.454 122.423 119.070 -0.168 0.000 2.249 233 H HA 0.220 4.794 4.556 0.030 0.000 0.261 233 H C -0.674 174.559 175.328 -0.159 0.000 0.976 233 H CA 0.350 56.228 56.048 -0.282 0.000 1.322 233 H CB 0.539 29.990 29.762 -0.518 0.000 1.418 233 H HN 0.389 nan 8.280 nan 0.000 0.561 234 Y N 1.607 122.197 120.300 0.483 0.000 2.335 234 Y HA 0.423 4.991 4.550 0.030 0.000 0.338 234 Y C -2.206 173.776 175.900 0.138 0.000 0.977 234 Y CA -3.052 55.204 58.100 0.260 0.000 1.114 234 Y CB 1.241 39.731 38.460 0.049 0.000 1.182 234 Y HN 0.158 nan 8.280 nan 0.000 0.463 235 P HA 0.116 nan 4.420 nan 0.000 0.271 235 P C -0.505 176.785 177.300 -0.017 0.000 1.216 235 P CA -0.231 62.767 63.100 -0.169 0.000 0.776 235 P CB 0.693 32.408 31.700 0.025 0.000 0.881 236 A N 5.279 128.044 122.820 -0.092 0.000 2.498 236 A HA 0.332 4.671 4.320 0.031 0.000 0.239 236 A C -2.074 175.590 177.584 0.134 0.000 1.068 236 A CA -0.975 51.049 52.037 -0.022 0.000 0.766 236 A CB -1.274 17.623 19.000 -0.172 0.000 1.003 236 A HN 0.406 nan 8.150 nan 0.000 0.497 237 P HA 0.152 nan 4.420 nan 0.000 0.268 237 P C -0.555 176.809 177.300 0.107 0.000 1.205 237 P CA 0.089 63.221 63.100 0.052 0.000 0.771 237 P CB 0.444 32.135 31.700 -0.015 0.000 0.858 238 K N 3.449 123.834 120.400 -0.026 0.000 2.218 238 K HA 0.401 4.739 4.320 0.031 0.000 0.276 238 K C 0.479 177.061 176.600 -0.030 0.000 1.022 238 K CA -0.401 55.803 56.287 -0.138 0.000 0.946 238 K CB 0.680 32.981 32.500 -0.331 0.000 1.000 238 K HN 0.352 nan 8.250 nan 0.000 0.468 239 R N 0.000 120.519 120.500 0.031 0.000 2.786 239 R HA 0.000 4.358 4.340 0.031 0.000 0.208 239 R CA 0.000 56.152 56.100 0.087 0.000 0.921 239 R CB 0.000 30.425 30.300 0.208 0.000 0.687 239 R HN 0.000 nan 8.270 nan 0.000 0.535