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 2rl0_1_F DATA FIRST_RESID 153 DATA SEQUENCE EKcFDHAAGT SYVVGETWEK PYQGWMMVDc TcLGEGSGRI TcTSRNRcND DATA SEQUENCE QDTRTSYRIG DTWSKKDXRG NLLQcIcTGN GRGEWKcER 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 153 E HA 0.000 nan 4.350 nan 0.000 0.291 153 E C 0.000 176.601 176.600 0.001 0.000 1.382 153 E CA 0.000 56.421 56.400 0.035 0.000 0.976 153 E CB 0.000 29.730 29.700 0.050 0.000 0.812 154 K N 0.021 120.417 120.400 -0.007 0.000 2.350 154 K HA 0.697 5.019 4.320 0.004 0.000 0.241 154 K C -1.244 175.217 176.600 -0.231 0.000 0.994 154 K CA -0.823 55.341 56.287 -0.205 0.000 0.839 154 K CB 2.240 34.469 32.500 -0.451 0.000 1.244 154 K HN 0.162 nan 8.250 nan 0.000 0.443 155 c N 1.149 119.531 118.600 -0.363 0.000 2.493 155 c HA 0.641 5.213 4.570 0.004 0.000 0.326 155 c C -0.890 172.903 174.090 -0.494 0.000 1.200 155 c CA -0.841 55.385 56.329 -0.173 0.000 1.739 155 c CB -0.144 42.413 42.510 0.078 0.000 2.300 155 c HN 0.618 nan 8.230 nan 0.000 0.500 156 F N 1.040 120.974 119.950 -0.027 0.000 2.551 156 F HA 0.408 4.937 4.527 0.003 0.000 0.316 156 F C 0.046 175.704 175.800 -0.237 0.000 1.089 156 F CA -0.441 57.419 58.000 -0.233 0.000 0.915 156 F CB 1.180 39.895 39.000 -0.475 0.000 1.186 156 F HN 0.438 nan 8.300 nan 0.000 0.456 157 D N 1.700 122.069 120.400 -0.052 0.000 2.460 157 D HA 0.173 4.816 4.640 0.004 0.000 0.232 157 D C 0.609 176.880 176.300 -0.048 0.000 1.079 157 D CA -0.134 53.874 54.000 0.014 0.000 0.864 157 D CB 0.331 41.218 40.800 0.145 0.000 1.048 157 D HN 0.536 nan 8.370 nan 0.000 0.523 158 H N 2.334 121.485 119.070 0.134 0.000 2.436 158 H HA 0.035 4.593 4.556 0.003 0.000 0.294 158 H C 1.663 177.028 175.328 0.062 0.000 1.048 158 H CA 1.145 57.245 56.048 0.087 0.000 1.353 158 H CB 0.282 30.081 29.762 0.062 0.000 1.414 158 H HN 0.537 nan 8.280 nan 0.000 0.536 159 A N 1.165 124.084 122.820 0.165 0.000 1.902 159 A HA -0.073 4.250 4.320 0.004 0.000 0.217 159 A C 2.595 180.227 177.584 0.081 0.000 1.181 159 A CA 1.777 53.880 52.037 0.110 0.000 0.623 159 A CB -0.639 18.422 19.000 0.102 0.000 0.818 159 A HN 0.405 nan 8.150 nan 0.000 0.443 160 A N -2.068 120.795 122.820 0.072 0.000 2.072 160 A HA 0.395 4.718 4.320 0.004 0.000 0.216 160 A C 1.896 179.488 177.584 0.013 0.000 1.156 160 A CA 1.326 53.389 52.037 0.042 0.000 0.701 160 A CB -0.869 18.158 19.000 0.045 0.000 0.816 160 A HN 1.969 nan 8.150 nan 0.000 0.458 161 G N -0.164 108.649 108.800 0.022 0.000 2.176 161 G HA2 -0.206 3.757 3.960 0.004 0.000 0.252 161 G HA3 -0.206 3.757 3.960 0.004 0.000 0.252 161 G C 0.352 175.218 174.900 -0.058 0.000 1.024 161 G CA 0.909 46.018 45.100 0.015 0.000 0.755 161 G HN 1.434 nan 8.290 nan 0.000 0.507 162 T N -2.072 112.404 114.554 -0.130 0.000 2.952 162 T HA 0.868 5.220 4.350 0.004 0.000 0.286 162 T C 0.228 174.634 174.700 -0.489 0.000 1.024 162 T CA 0.335 62.231 62.100 -0.340 0.000 1.029 162 T CB 2.370 70.960 68.868 -0.463 0.000 1.094 162 T HN 1.586 nan 8.240 nan 0.000 0.515 163 S N -0.241 114.968 115.700 -0.817 0.000 2.661 163 S HA 0.797 5.269 4.470 0.004 0.000 0.285 163 S C -1.929 171.886 174.600 -1.309 0.000 1.138 163 S CA -0.960 56.655 58.200 -0.976 0.000 0.855 163 S CB 1.031 63.733 63.200 -0.831 0.000 1.136 163 S HN 0.804 nan 8.310 nan 0.000 0.484 164 Y N -0.643 119.304 120.300 -0.587 0.000 2.562 164 Y HA 0.609 5.161 4.550 0.003 0.000 0.345 164 Y C 0.090 175.812 175.900 -0.297 0.000 1.045 164 Y CA -1.128 56.707 58.100 -0.441 0.000 1.028 164 Y CB 1.765 39.877 38.460 -0.579 0.000 1.297 164 Y HN 0.787 nan 8.280 nan 0.000 0.463 165 V N -0.953 118.946 119.914 -0.026 0.000 3.234 165 V HA 0.669 4.792 4.120 0.004 0.000 0.317 165 V C -0.171 175.946 176.094 0.039 0.000 1.081 165 V CA -1.075 61.209 62.300 -0.027 0.000 1.037 165 V CB 1.266 33.072 31.823 -0.028 0.000 1.148 165 V HN 0.522 nan 8.190 nan 0.000 0.453 166 V N 2.445 122.375 119.914 0.027 0.000 2.585 166 V HA 0.497 4.620 4.120 0.004 0.000 0.296 166 V C 1.599 177.723 176.094 0.050 0.000 1.035 166 V CA 1.569 63.895 62.300 0.044 0.000 1.084 166 V CB -0.214 31.627 31.823 0.030 0.000 0.953 166 V HN 1.730 nan 8.190 nan 0.000 0.483 167 G N 3.584 112.421 108.800 0.061 0.000 2.199 167 G HA2 -0.251 3.711 3.960 0.004 0.000 0.254 167 G HA3 -0.251 3.711 3.960 0.004 0.000 0.254 167 G C 0.272 175.221 174.900 0.082 0.000 0.982 167 G CA 0.333 45.465 45.100 0.054 0.000 0.632 167 G HN 0.768 nan 8.290 nan 0.000 0.529 168 E N 1.407 121.690 120.200 0.139 0.000 2.383 168 E HA 0.520 4.872 4.350 0.004 0.000 0.264 168 E C 0.783 177.544 176.600 0.267 0.000 1.050 168 E CA 0.422 56.945 56.400 0.204 0.000 0.896 168 E CB 0.457 30.308 29.700 0.251 0.000 0.982 168 E HN 0.458 nan 8.360 nan 0.000 0.424 169 T N 0.916 115.611 114.554 0.235 0.000 2.930 169 T HA 0.743 5.095 4.350 0.004 0.000 0.290 169 T C -1.046 173.849 174.700 0.325 0.000 1.052 169 T CA -0.887 61.286 62.100 0.121 0.000 1.017 169 T CB 0.809 69.657 68.868 -0.033 0.000 1.137 169 T HN 0.690 nan 8.240 nan 0.000 0.511 170 W N 0.356 121.579 121.300 -0.128 0.000 3.153 170 W HA 0.647 5.308 4.660 0.002 0.000 0.316 170 W C -1.359 175.101 176.519 -0.099 0.000 1.255 170 W CA -0.994 56.294 57.345 -0.095 0.000 1.192 170 W CB 0.744 30.139 29.460 -0.108 0.000 1.400 170 W HN 1.040 nan 8.180 nan 0.000 0.568 171 E N 2.358 122.609 120.200 0.085 0.000 2.202 171 E HA 0.689 5.041 4.350 0.004 0.000 0.272 171 E C -1.432 175.208 176.600 0.066 0.000 0.951 171 E CA -1.134 55.253 56.400 -0.023 0.000 0.813 171 E CB 2.680 32.377 29.700 -0.005 0.000 1.151 171 E HN 0.512 nan 8.360 nan 0.000 0.398 172 K N 3.375 123.774 120.400 -0.002 0.000 2.513 172 K HA 0.401 4.723 4.320 0.004 0.000 0.251 172 K C -2.803 173.806 176.600 0.015 0.000 0.939 172 K CA -2.270 54.047 56.287 0.050 0.000 0.793 172 K CB 2.063 34.590 32.500 0.045 0.000 1.241 172 K HN 0.352 nan 8.250 nan 0.000 0.431 173 P HA 0.065 nan 4.420 nan 0.000 0.272 173 P C -1.696 175.639 177.300 0.059 0.000 1.240 173 P CA -0.028 63.074 63.100 0.004 0.000 0.791 173 P CB 0.225 31.924 31.700 -0.001 0.000 0.978 174 Y N 0.387 120.574 120.300 -0.188 0.000 2.362 174 Y HA 0.169 4.723 4.550 0.006 0.000 0.326 174 Y C -0.188 175.534 175.900 -0.298 0.000 1.083 174 Y CA -0.661 57.318 58.100 -0.201 0.000 1.073 174 Y CB 1.311 39.648 38.460 -0.206 0.000 1.211 174 Y HN 0.436 nan 8.280 nan 0.000 0.433 175 Q N 4.614 124.041 119.800 -0.622 0.000 2.487 175 Q HA -0.280 4.062 4.340 0.004 0.000 0.279 175 Q C 0.995 176.790 176.000 -0.342 0.000 1.228 175 Q CA 1.312 56.768 55.803 -0.578 0.000 0.873 175 Q CB -1.615 26.601 28.738 -0.870 0.000 1.260 175 Q HN 1.444 nan 8.270 nan 0.000 0.471 176 G N -0.017 108.668 108.800 -0.192 0.000 3.329 176 G HA2 -0.361 3.601 3.960 0.004 0.000 0.220 176 G HA3 -0.361 3.601 3.960 0.004 0.000 0.220 176 G C 0.236 175.132 174.900 -0.006 0.000 1.358 176 G CA 0.521 45.595 45.100 -0.042 0.000 0.856 176 G HN 0.697 nan 8.290 nan 0.000 0.551 177 W N 0.501 121.736 121.300 -0.107 0.000 2.871 177 W HA 0.636 5.296 4.660 -0.000 0.000 0.267 177 W C 1.052 177.492 176.519 -0.132 0.000 1.180 177 W CA 0.064 57.335 57.345 -0.122 0.000 1.463 177 W CB -0.134 29.244 29.460 -0.137 0.000 0.966 177 W HN 0.257 nan 8.180 nan 0.000 0.605 178 M N 2.014 121.147 119.600 -0.778 0.000 2.228 178 M HA 0.311 4.793 4.480 0.004 0.000 0.326 178 M C -0.015 176.119 176.300 -0.277 0.000 1.122 178 M CA 0.404 55.282 55.300 -0.703 0.000 1.161 178 M CB 0.966 32.988 32.600 -0.964 0.000 1.437 178 M HN -0.339 nan 8.290 nan 0.000 0.465 179 M N 2.226 121.714 119.600 -0.186 0.000 2.464 179 M HA 0.633 5.115 4.480 0.004 0.000 0.308 179 M C -0.807 175.434 176.300 -0.097 0.000 1.127 179 M CA -0.868 54.368 55.300 -0.106 0.000 0.913 179 M CB 1.780 34.326 32.600 -0.090 0.000 1.689 179 M HN 0.615 nan 8.290 nan 0.000 0.445 180 V N -1.142 118.708 119.914 -0.107 0.000 3.102 180 V HA 0.751 4.873 4.120 0.004 0.000 0.312 180 V C -1.142 174.833 176.094 -0.198 0.000 1.135 180 V CA -0.801 61.406 62.300 -0.154 0.000 1.022 180 V CB 2.801 34.497 31.823 -0.212 0.000 1.056 180 V HN 0.758 nan 8.190 nan 0.000 0.436 181 D N 1.124 121.381 120.400 -0.237 0.000 2.391 181 D HA 0.598 5.241 4.640 0.004 0.000 0.245 181 D C -0.967 175.057 176.300 -0.459 0.000 1.069 181 D CA 0.076 53.895 54.000 -0.303 0.000 0.831 181 D CB 1.808 42.487 40.800 -0.201 0.000 1.204 181 D HN 0.842 nan 8.370 nan 0.000 0.503 182 c N 1.278 119.405 118.600 -0.789 0.000 2.454 182 c HA 0.758 5.330 4.570 0.004 0.000 0.336 182 c C 0.333 173.732 174.090 -1.153 0.000 1.189 182 c CA -0.449 55.193 56.329 -1.146 0.000 1.877 182 c CB 1.687 43.030 42.510 -1.946 0.000 2.348 182 c HN 0.516 nan 8.230 nan 0.000 0.508 183 T N 0.558 114.611 114.554 -0.834 0.000 2.881 183 T HA 0.258 4.611 4.350 0.004 0.000 0.290 183 T C -0.667 173.924 174.700 -0.181 0.000 1.000 183 T CA -0.281 61.565 62.100 -0.423 0.000 0.978 183 T CB 1.201 69.939 68.868 -0.218 0.000 0.997 183 T HN 0.841 nan 8.240 nan 0.000 0.443 184 c N 5.518 124.213 118.600 0.157 0.000 2.416 184 c HA 0.391 4.963 4.570 0.004 0.000 0.355 184 c C 1.743 175.884 174.090 0.084 0.000 1.211 184 c CA -0.463 55.987 56.329 0.202 0.000 1.699 184 c CB -2.285 40.390 42.510 0.275 0.000 2.310 184 c HN 0.955 nan 8.230 nan 0.000 0.539 185 L N 5.216 126.469 121.223 0.049 0.000 2.202 185 L HA 0.233 4.576 4.340 0.004 0.000 0.205 185 L C 2.381 179.274 176.870 0.039 0.000 1.083 185 L CA 1.229 56.086 54.840 0.028 0.000 0.790 185 L CB -0.789 41.276 42.059 0.008 0.000 0.942 185 L HN 1.035 nan 8.230 nan 0.000 0.452 186 G N 0.180 109.012 108.800 0.054 0.000 5.452 186 G HA2 -0.431 3.531 3.960 0.004 0.000 0.310 186 G HA3 -0.431 3.531 3.960 0.004 0.000 0.310 186 G C 0.520 175.450 174.900 0.050 0.000 1.392 186 G CA 0.414 45.548 45.100 0.057 0.000 0.942 186 G HN 0.426 nan 8.290 nan 0.000 0.776 187 E N 0.592 120.814 120.200 0.037 0.000 2.325 187 E HA -0.171 4.181 4.350 0.004 0.000 0.232 187 E C 1.609 178.230 176.600 0.035 0.000 1.276 187 E CA 1.378 57.795 56.400 0.030 0.000 0.717 187 E CB -1.574 28.140 29.700 0.023 0.000 1.192 187 E HN 2.421 nan 8.360 nan 0.000 0.380 188 G N -0.774 108.051 108.800 0.042 0.000 2.225 188 G HA2 -0.394 3.568 3.960 0.004 0.000 0.254 188 G HA3 -0.394 3.568 3.960 0.004 0.000 0.254 188 G C 0.626 175.560 174.900 0.056 0.000 0.988 188 G CA 0.604 45.731 45.100 0.045 0.000 0.625 188 G HN 0.881 nan 8.290 nan 0.000 0.527 189 S N -0.699 115.038 115.700 0.063 0.000 2.843 189 S HA 0.516 4.988 4.470 0.004 0.000 0.249 189 S C 1.553 176.216 174.600 0.106 0.000 1.047 189 S CA 0.930 59.175 58.200 0.075 0.000 1.042 189 S CB 0.604 63.839 63.200 0.058 0.000 0.936 189 S HN 2.234 nan 8.310 nan 0.000 0.531 190 G N 2.227 111.101 108.800 0.123 0.000 2.283 190 G HA2 -0.300 3.662 3.960 0.004 0.000 0.280 190 G HA3 -0.300 3.662 3.960 0.004 0.000 0.280 190 G C 0.128 175.105 174.900 0.128 0.000 1.029 190 G CA -0.061 45.134 45.100 0.158 0.000 0.840 190 G HN 0.572 nan 8.290 nan 0.000 0.505 191 R N -0.283 120.271 120.500 0.091 0.000 2.480 191 R HA 0.300 4.642 4.340 0.004 0.000 0.303 191 R C 0.459 176.798 176.300 0.066 0.000 0.985 191 R CA 0.438 56.578 56.100 0.067 0.000 1.051 191 R CB -0.037 30.288 30.300 0.042 0.000 0.935 191 R HN 0.448 nan 8.270 nan 0.000 0.410 192 I N 1.961 122.566 120.570 0.059 0.000 2.509 192 I HA 0.201 4.374 4.170 0.004 0.000 0.293 192 I C 0.205 176.294 176.117 -0.047 0.000 1.020 192 I CA -0.530 60.792 61.300 0.037 0.000 1.088 192 I CB 2.350 40.419 38.000 0.115 0.000 1.267 192 I HN 0.366 nan 8.210 nan 0.000 0.430 193 T N 5.129 119.604 114.554 -0.132 0.000 2.879 193 T HA 0.522 4.874 4.350 0.004 0.000 0.290 193 T C -1.151 173.394 174.700 -0.260 0.000 0.993 193 T CA -0.198 61.810 62.100 -0.154 0.000 0.975 193 T CB 0.567 69.367 68.868 -0.112 0.000 0.981 193 T HN 0.632 nan 8.240 nan 0.000 0.439 194 c N 2.634 121.086 118.600 -0.247 0.000 2.614 194 c HA 0.991 5.563 4.570 0.004 0.000 0.320 194 c C 0.196 174.145 174.090 -0.235 0.000 1.200 194 c CA -0.552 55.593 56.329 -0.306 0.000 1.700 194 c CB 1.594 43.909 42.510 -0.326 0.000 2.275 194 c HN 0.974 nan 8.230 nan 0.000 0.492 195 T N -0.346 114.072 114.554 -0.226 0.000 2.977 195 T HA 0.388 4.740 4.350 0.004 0.000 0.345 195 T C 0.084 174.705 174.700 -0.133 0.000 1.562 195 T CA -0.058 61.946 62.100 -0.160 0.000 1.090 195 T CB 1.027 69.821 68.868 -0.124 0.000 1.383 195 T HN 0.887 nan 8.240 nan 0.000 0.484 196 S N 2.791 118.440 115.700 -0.085 0.000 2.574 196 S HA 0.144 4.616 4.470 0.004 0.000 0.242 196 S C 1.614 176.215 174.600 0.002 0.000 0.982 196 S CA -0.187 57.987 58.200 -0.042 0.000 0.977 196 S CB -0.352 62.839 63.200 -0.015 0.000 0.814 196 S HN 0.833 nan 8.310 nan 0.000 0.464 197 R N 1.332 121.823 120.500 -0.015 0.000 2.152 197 R HA 0.081 4.423 4.340 0.004 0.000 0.232 197 R C 0.503 176.824 176.300 0.034 0.000 1.117 197 R CA 1.372 57.479 56.100 0.011 0.000 0.981 197 R CB -0.602 29.692 30.300 -0.011 0.000 0.870 197 R HN 0.243 nan 8.270 nan 0.000 0.451 198 N N 0.151 118.863 118.700 0.019 0.000 2.238 198 N HA 0.110 4.852 4.740 0.004 0.000 0.222 198 N C -0.761 174.782 175.510 0.055 0.000 1.133 198 N CA 0.038 53.109 53.050 0.036 0.000 0.854 198 N CB 0.582 39.074 38.487 0.008 0.000 1.041 198 N HN 0.098 nan 8.380 nan 0.000 0.510 199 R N -0.211 120.330 120.500 0.069 0.000 2.686 199 R HA 0.438 4.780 4.340 0.004 0.000 0.286 199 R C -0.848 175.546 176.300 0.156 0.000 0.969 199 R CA -0.536 55.607 56.100 0.071 0.000 0.898 199 R CB 0.942 31.247 30.300 0.009 0.000 1.183 199 R HN -0.080 nan 8.270 nan 0.000 0.456 200 c N 2.468 121.159 118.600 0.152 0.000 2.206 200 c HA 0.338 4.910 4.570 0.004 0.000 0.324 200 c C 0.106 174.179 174.090 -0.028 0.000 1.120 200 c CA -0.891 55.556 56.329 0.196 0.000 1.546 200 c CB -1.246 41.392 42.510 0.213 0.000 2.023 200 c HN 0.651 nan 8.230 nan 0.000 0.448 201 N N 1.985 120.743 118.700 0.097 0.000 2.521 201 N HA 0.133 4.876 4.740 0.004 0.000 0.236 201 N C -0.725 174.924 175.510 0.231 0.000 1.067 201 N CA -0.164 52.959 53.050 0.121 0.000 0.939 201 N CB 0.502 38.991 38.487 0.004 0.000 1.201 201 N HN 0.575 nan 8.380 nan 0.000 0.511 202 D N 2.105 122.502 120.400 -0.005 0.000 2.393 202 D HA 0.039 4.682 4.640 0.004 0.000 0.232 202 D C 1.018 177.302 176.300 -0.027 0.000 1.192 202 D CA -0.142 53.772 54.000 -0.143 0.000 0.882 202 D CB 0.704 41.301 40.800 -0.339 0.000 1.038 202 D HN 0.382 nan 8.370 nan 0.000 0.499 203 Q N 2.449 122.362 119.800 0.189 0.000 2.173 203 Q HA -0.184 4.159 4.340 0.004 0.000 0.208 203 Q C 0.835 176.723 176.000 -0.186 0.000 0.989 203 Q CA 1.297 57.085 55.803 -0.025 0.000 0.872 203 Q CB 0.075 28.919 28.738 0.178 0.000 0.909 203 Q HN 0.595 nan 8.270 nan 0.000 0.420 204 D N -0.128 120.257 120.400 -0.026 0.000 2.149 204 D HA -0.104 4.538 4.640 0.004 0.000 0.198 204 D C 1.787 178.028 176.300 -0.099 0.000 0.990 204 D CA 1.961 55.953 54.000 -0.014 0.000 0.839 204 D CB -0.081 40.781 40.800 0.102 0.000 0.948 204 D HN 0.478 nan 8.370 nan 0.000 0.460 205 T N -3.468 110.986 114.554 -0.167 0.000 3.044 205 T HA 0.211 4.563 4.350 0.004 0.000 0.260 205 T C 0.786 175.223 174.700 -0.438 0.000 1.019 205 T CA -0.404 61.577 62.100 -0.199 0.000 0.921 205 T CB 0.328 69.161 68.868 -0.058 0.000 1.053 205 T HN -0.023 nan 8.240 nan 0.000 0.533 206 R N 1.253 121.271 120.500 -0.804 0.000 3.322 206 R HA -0.118 4.224 4.340 0.004 0.000 0.253 206 R C -0.951 174.868 176.300 -0.801 0.000 0.987 206 R CA 0.843 56.011 56.100 -1.553 0.000 0.666 206 R CB -2.386 27.155 30.300 -1.264 0.000 1.072 206 R HN 0.500 nan 8.270 nan 0.000 0.447 207 T N -1.166 113.061 114.554 -0.544 0.000 2.893 207 T HA 0.320 4.672 4.350 0.004 0.000 0.293 207 T C -0.423 173.919 174.700 -0.598 0.000 1.027 207 T CA -0.607 61.185 62.100 -0.512 0.000 0.988 207 T CB 2.170 70.551 68.868 -0.811 0.000 1.043 207 T HN 0.090 nan 8.240 nan 0.000 0.461 208 S N 1.771 117.196 115.700 -0.458 0.000 2.499 208 S HA 0.629 5.102 4.470 0.004 0.000 0.279 208 S C -1.343 172.830 174.600 -0.712 0.000 1.219 208 S CA -0.499 57.437 58.200 -0.440 0.000 1.062 208 S CB -0.013 63.066 63.200 -0.201 0.000 0.978 208 S HN 0.498 nan 8.310 nan 0.000 0.489 209 Y N 2.323 122.440 120.300 -0.304 0.000 2.524 209 Y HA 0.564 5.117 4.550 0.005 0.000 0.344 209 Y C 0.703 176.535 175.900 -0.114 0.000 1.012 209 Y CA -1.161 56.773 58.100 -0.276 0.000 1.068 209 Y CB 1.272 39.411 38.460 -0.535 0.000 1.249 209 Y HN 0.482 nan 8.280 nan 0.000 0.468 210 R N 1.124 121.698 120.500 0.123 0.000 2.596 210 R HA 0.515 4.857 4.340 0.004 0.000 0.267 210 R C -0.728 175.660 176.300 0.146 0.000 1.026 210 R CA -1.049 55.114 56.100 0.105 0.000 1.087 210 R CB 1.124 31.466 30.300 0.069 0.000 1.132 210 R HN 0.610 nan 8.270 nan 0.000 0.531 211 I N 1.722 122.366 120.570 0.123 0.000 2.821 211 I HA -0.178 3.994 4.170 0.004 0.000 0.294 211 I C 1.373 177.558 176.117 0.115 0.000 1.210 211 I CA 1.623 62.999 61.300 0.128 0.000 1.430 211 I CB 0.209 38.266 38.000 0.095 0.000 1.356 211 I HN 1.048 nan 8.210 nan 0.000 0.563 212 G N 3.852 112.728 108.800 0.126 0.000 2.234 212 G HA2 -0.241 3.721 3.960 0.004 0.000 0.235 212 G HA3 -0.241 3.721 3.960 0.004 0.000 0.235 212 G C 0.201 175.172 174.900 0.119 0.000 0.997 212 G CA -0.114 45.047 45.100 0.101 0.000 0.623 212 G HN 0.599 nan 8.290 nan 0.000 0.514 213 D N 1.698 122.201 120.400 0.171 0.000 2.399 213 D HA 0.525 5.168 4.640 0.004 0.000 0.241 213 D C 0.909 177.355 176.300 0.242 0.000 1.133 213 D CA 1.324 55.449 54.000 0.208 0.000 0.890 213 D CB 1.024 41.982 40.800 0.263 0.000 1.201 213 D HN 0.573 nan 8.370 nan 0.000 0.432 214 T N -0.008 114.663 114.554 0.195 0.000 2.893 214 T HA 0.755 5.107 4.350 0.004 0.000 0.293 214 T C -0.928 173.865 174.700 0.155 0.000 1.027 214 T CA -1.016 61.128 62.100 0.074 0.000 0.988 214 T CB 0.989 69.839 68.868 -0.031 0.000 1.043 214 T HN 0.555 nan 8.240 nan 0.000 0.461 215 W N 0.227 121.359 121.300 -0.280 0.000 3.137 215 W HA 0.774 5.437 4.660 0.005 0.000 0.324 215 W C -1.314 175.101 176.519 -0.172 0.000 1.253 215 W CA -1.019 56.176 57.345 -0.250 0.000 1.183 215 W CB 0.833 30.014 29.460 -0.465 0.000 1.424 215 W HN 0.639 nan 8.180 nan 0.000 0.566 216 S N 1.698 117.423 115.700 0.041 0.000 2.617 216 S HA 0.751 5.223 4.470 0.004 0.000 0.283 216 S C -0.603 174.047 174.600 0.083 0.000 1.189 216 S CA -0.803 57.387 58.200 -0.016 0.000 1.036 216 S CB 1.249 64.458 63.200 0.015 0.000 1.014 216 S HN 0.520 nan 8.310 nan 0.000 0.522 217 K N 0.372 120.788 120.400 0.027 0.000 2.711 217 K HA 0.417 4.739 4.320 0.004 0.000 0.294 217 K C -1.993 174.623 176.600 0.026 0.000 1.037 217 K CA -1.194 55.134 56.287 0.068 0.000 0.858 217 K CB 0.879 33.464 32.500 0.140 0.000 1.521 217 K HN 0.468 nan 8.250 nan 0.000 0.386 218 K N 0.806 121.225 120.400 0.032 0.000 2.208 218 K HA 0.317 4.640 4.320 0.004 0.000 0.247 218 K C -0.943 175.675 176.600 0.030 0.000 0.953 218 K CA -0.891 55.408 56.287 0.020 0.000 0.837 218 K CB 1.406 33.914 32.500 0.013 0.000 1.131 218 K HN 0.717 nan 8.250 nan 0.000 0.431 222 G N 1.336 110.141 108.800 0.008 0.000 2.475 222 G HA2 -0.255 3.707 3.960 0.004 0.000 0.209 222 G HA3 -0.255 3.707 3.960 0.004 0.000 0.209 222 G C -0.274 174.628 174.900 0.003 0.000 1.127 222 G CA -0.116 44.987 45.100 0.005 0.000 0.681 222 G HN 0.155 nan 8.290 nan 0.000 0.517 223 N N 1.237 119.939 118.700 0.003 0.000 2.497 223 N HA 0.472 5.215 4.740 0.004 0.000 0.271 223 N C -0.062 175.445 175.510 -0.004 0.000 1.142 223 N CA -0.306 52.743 53.050 -0.002 0.000 0.965 223 N CB 1.473 39.958 38.487 -0.004 0.000 1.077 223 N HN 0.473 nan 8.380 nan 0.000 0.462 224 L N 3.441 124.658 121.223 -0.010 0.000 2.433 224 L HA 0.223 4.566 4.340 0.004 0.000 0.275 224 L C -0.705 176.146 176.870 -0.032 0.000 1.128 224 L CA 0.280 55.109 54.840 -0.017 0.000 0.875 224 L CB -0.231 41.818 42.059 -0.017 0.000 1.171 224 L HN 0.375 nan 8.230 nan 0.000 0.463 225 L N 4.371 125.569 121.223 -0.042 0.000 2.344 225 L HA 0.546 4.888 4.340 0.004 0.000 0.272 225 L C -0.345 176.443 176.870 -0.136 0.000 1.035 225 L CA -0.814 53.979 54.840 -0.078 0.000 0.807 225 L CB 1.560 43.577 42.059 -0.069 0.000 1.237 225 L HN 0.543 nan 8.230 nan 0.000 0.442 226 Q N 1.135 120.830 119.800 -0.175 0.000 2.310 226 Q HA 0.464 4.806 4.340 0.004 0.000 0.270 226 Q C -1.600 174.185 176.000 -0.358 0.000 1.025 226 Q CA -0.212 55.444 55.803 -0.243 0.000 0.772 226 Q CB 1.755 30.399 28.738 -0.157 0.000 1.253 226 Q HN 0.667 nan 8.270 nan 0.000 0.450 227 c N 3.486 121.690 118.600 -0.660 0.000 2.614 227 c HA 0.752 5.324 4.570 0.004 0.000 0.320 227 c C -0.514 173.039 174.090 -0.895 0.000 1.200 227 c CA -0.958 54.828 56.329 -0.905 0.000 1.700 227 c CB 1.015 42.546 42.510 -1.632 0.000 2.275 227 c HN 0.938 nan 8.230 nan 0.000 0.492 228 I N 1.273 121.525 120.570 -0.530 0.000 2.533 228 I HA 0.444 4.616 4.170 0.004 0.000 0.290 228 I C -0.578 175.577 176.117 0.064 0.000 1.056 228 I CA -0.168 61.012 61.300 -0.200 0.000 1.057 228 I CB 1.074 39.034 38.000 -0.067 0.000 1.240 228 I HN 0.831 nan 8.210 nan 0.000 0.423 229 c N 6.210 124.989 118.600 0.299 0.000 2.482 229 c HA 0.392 4.964 4.570 0.004 0.000 0.378 229 c C 1.612 175.853 174.090 0.252 0.000 1.284 229 c CA 0.361 56.936 56.329 0.411 0.000 1.826 229 c CB -0.294 42.469 42.510 0.422 0.000 2.473 229 c HN 0.933 nan 8.230 nan 0.000 0.562 230 T N 2.108 116.807 114.554 0.242 0.000 3.000 230 T HA 0.356 4.708 4.350 0.004 0.000 0.248 230 T C 1.511 176.290 174.700 0.132 0.000 1.034 230 T CA 1.165 63.353 62.100 0.148 0.000 1.060 230 T CB -0.033 68.898 68.868 0.104 0.000 0.983 230 T HN 1.776 nan 8.240 nan 0.000 0.482 231 G N 2.721 111.623 108.800 0.169 0.000 5.452 231 G HA2 -0.466 3.496 3.960 0.004 0.000 0.310 231 G HA3 -0.466 3.496 3.960 0.004 0.000 0.310 231 G C 0.555 175.505 174.900 0.084 0.000 1.392 231 G CA 0.866 46.043 45.100 0.129 0.000 0.942 231 G HN 1.204 nan 8.290 nan 0.000 0.776 232 N N 0.580 119.315 118.700 0.059 0.000 2.725 232 N HA 0.069 4.811 4.740 0.004 0.000 0.249 232 N C 1.699 177.223 175.510 0.023 0.000 1.103 232 N CA 2.672 55.743 53.050 0.034 0.000 0.707 232 N CB -1.320 37.184 38.487 0.028 0.000 1.043 232 N HN 2.571 nan 8.380 nan 0.000 0.553 233 G N -1.105 107.710 108.800 0.024 0.000 2.175 233 G HA2 -0.368 3.595 3.960 0.004 0.000 0.265 233 G HA3 -0.368 3.595 3.960 0.004 0.000 0.265 233 G C 0.742 175.648 174.900 0.011 0.000 0.979 233 G CA 0.887 45.994 45.100 0.011 0.000 0.663 233 G HN 0.713 nan 8.290 nan 0.000 0.533 234 R N -0.703 119.811 120.500 0.024 0.000 2.549 234 R HA 0.457 4.799 4.340 0.004 0.000 0.361 234 R C 1.436 177.763 176.300 0.046 0.000 0.969 234 R CA 0.125 56.236 56.100 0.018 0.000 1.158 234 R CB 0.534 30.833 30.300 -0.002 0.000 1.456 234 R HN 1.293 nan 8.270 nan 0.000 0.540 235 G N 2.534 111.387 108.800 0.088 0.000 2.314 235 G HA2 -0.329 3.633 3.960 0.004 0.000 0.292 235 G HA3 -0.329 3.633 3.960 0.004 0.000 0.292 235 G C -0.260 174.781 174.900 0.236 0.000 1.059 235 G CA 0.587 45.794 45.100 0.178 0.000 0.982 235 G HN 0.463 nan 8.290 nan 0.000 0.505 236 E N -0.450 119.858 120.200 0.180 0.000 2.204 236 E HA 0.655 5.008 4.350 0.004 0.000 0.276 236 E C 0.405 177.193 176.600 0.314 0.000 0.974 236 E CA -1.168 55.285 56.400 0.090 0.000 0.815 236 E CB 0.986 30.690 29.700 0.006 0.000 1.119 236 E HN 0.552 nan 8.360 nan 0.000 0.393 237 W N 2.312 123.687 121.300 0.125 0.000 3.017 237 W HA 0.658 5.320 4.660 0.003 0.000 0.341 237 W C -1.435 175.099 176.519 0.025 0.000 1.180 237 W CA -1.033 56.382 57.345 0.116 0.000 1.097 237 W CB 0.885 30.506 29.460 0.268 0.000 1.468 237 W HN 0.242 nan 8.180 nan 0.000 0.584 238 K N 1.093 121.609 120.400 0.194 0.000 2.427 238 K HA 0.679 5.002 4.320 0.004 0.000 0.252 238 K C -1.555 175.046 176.600 0.003 0.000 0.931 238 K CA -0.439 55.871 56.287 0.039 0.000 0.793 238 K CB 2.079 34.577 32.500 -0.004 0.000 1.211 238 K HN 0.592 nan 8.250 nan 0.000 0.426 239 c N 1.152 119.744 118.600 -0.014 0.000 2.707 239 c HA 0.609 5.181 4.570 0.004 0.000 0.313 239 c C -0.845 173.204 174.090 -0.068 0.000 1.209 239 c CA -0.633 55.652 56.329 -0.074 0.000 1.635 239 c CB 1.414 43.914 42.510 -0.017 0.000 2.206 239 c HN 0.941 nan 8.230 nan 0.000 0.485 240 E N 1.874 122.020 120.200 -0.090 0.000 2.366 240 E HA 0.780 5.132 4.350 0.004 0.000 0.278 240 E C -0.994 175.569 176.600 -0.061 0.000 0.923 240 E CA -0.388 55.974 56.400 -0.064 0.000 0.761 240 E CB 1.812 31.474 29.700 -0.063 0.000 1.231 240 E HN 0.809 nan 8.360 nan 0.000 0.443 241 R N 0.000 120.475 120.500 -0.042 0.000 2.786 241 R HA 0.000 4.342 4.340 0.004 0.000 0.208 241 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 241 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535