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 3n70_1_D DATA FIRST_RESID 158 DATA SEQUENCE RLQQLSETDI AVWLYGAPGT GRXTGARYLH QFGRNAQGEF VYRELTPDNA DATA SEQUENCE PQLNDFIALA QGGTLVLSHP EHLTREQQYH LVQLQSQEHR PFRLIGIGDT DATA SEQUENCE SLVEXXXXXX XIAELYYCFA XTQ 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 158 R HA 0.000 nan 4.340 nan 0.000 0.208 158 R C 0.000 176.270 176.300 -0.050 0.000 0.893 158 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 158 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 159 L N 0.991 122.135 121.223 -0.130 0.000 2.058 159 L HA -0.204 4.186 4.340 0.084 0.000 0.226 159 L C 3.041 179.972 176.870 0.102 0.000 1.089 159 L CA 5.375 60.148 54.840 -0.112 0.000 0.799 159 L CB -2.408 39.252 42.059 -0.666 0.000 0.900 159 L HN 1.375 nan 8.230 nan 0.000 0.442 160 Q N -1.609 118.222 119.800 0.052 0.000 2.002 160 Q HA -0.222 4.168 4.340 0.084 0.000 0.204 160 Q C 2.439 178.469 176.000 0.050 0.000 0.988 160 Q CA 4.075 59.909 55.803 0.052 0.000 0.843 160 Q CB -1.493 27.246 28.738 0.003 0.000 0.908 160 Q HN 1.452 nan 8.270 nan 0.000 0.420 161 Q N 0.304 120.121 119.800 0.028 0.000 2.084 161 Q HA 0.062 4.453 4.340 0.084 0.000 0.202 161 Q C 2.361 178.389 176.000 0.047 0.000 0.978 161 Q CA 1.617 57.438 55.803 0.029 0.000 0.844 161 Q CB -0.664 28.083 28.738 0.016 0.000 0.898 161 Q HN 0.760 nan 8.270 nan 0.000 0.426 162 L N 0.905 122.160 121.223 0.053 0.000 2.131 162 L HA -0.160 4.231 4.340 0.084 0.000 0.210 162 L C 2.949 179.888 176.870 0.115 0.000 1.092 162 L CA 1.652 56.536 54.840 0.073 0.000 0.759 162 L CB -0.441 41.652 42.059 0.056 0.000 0.903 162 L HN 0.657 nan 8.230 nan 0.000 0.435 163 S N 0.276 116.067 115.700 0.152 0.000 2.382 163 S HA -0.238 4.283 4.470 0.084 0.000 0.228 163 S C 2.098 176.767 174.600 0.116 0.000 1.027 163 S CA 1.667 59.977 58.200 0.184 0.000 0.991 163 S CB -0.150 63.185 63.200 0.225 0.000 0.823 163 S HN 0.498 nan 8.310 nan 0.000 0.469 164 E N 0.977 121.228 120.200 0.085 0.000 2.077 164 E HA 0.076 4.477 4.350 0.084 0.000 0.193 164 E C 1.408 178.044 176.600 0.059 0.000 0.989 164 E CA 1.609 58.045 56.400 0.061 0.000 0.800 164 E CB -2.138 27.590 29.700 0.046 0.000 0.746 164 E HN 1.005 nan 8.360 nan 0.000 0.452 165 T N -0.698 113.894 114.554 0.063 0.000 2.898 165 T HA 0.442 4.842 4.350 0.084 0.000 0.301 165 T C 0.972 175.710 174.700 0.064 0.000 1.049 165 T CA 0.520 62.655 62.100 0.057 0.000 1.095 165 T CB 0.127 69.029 68.868 0.057 0.000 0.976 165 T HN 0.440 nan 8.240 nan 0.000 0.539 166 D N 1.875 122.303 120.400 0.046 0.000 2.339 166 D HA 0.393 5.083 4.640 0.084 0.000 0.217 166 D C 0.766 177.083 176.300 0.028 0.000 1.050 166 D CA -0.319 53.703 54.000 0.036 0.000 0.856 166 D CB -0.455 40.351 40.800 0.010 0.000 0.922 166 D HN 0.744 nan 8.370 nan 0.000 0.518 167 I N 0.907 121.508 120.570 0.050 0.000 2.752 167 I HA 0.340 4.561 4.170 0.084 0.000 0.287 167 I C 1.313 177.509 176.117 0.132 0.000 1.188 167 I CA -0.697 60.643 61.300 0.067 0.000 1.427 167 I CB 1.306 39.353 38.000 0.079 0.000 1.365 167 I HN 0.269 nan 8.210 nan 0.000 0.585 168 A N 6.515 129.437 122.820 0.170 0.000 2.511 168 A HA 0.422 4.793 4.320 0.084 0.000 0.242 168 A C -0.305 177.679 177.584 0.668 0.000 1.069 168 A CA -0.177 52.113 52.037 0.421 0.000 0.763 168 A CB 0.131 19.183 19.000 0.088 0.000 1.001 168 A HN 0.472 nan 8.150 nan 0.000 0.498 169 V N 3.733 123.978 119.914 0.553 0.000 2.540 169 V HA 0.426 4.597 4.120 0.084 0.000 0.302 169 V C -0.343 175.625 176.094 -0.211 0.000 1.035 169 V CA -0.691 61.678 62.300 0.115 0.000 0.873 169 V CB 1.651 33.538 31.823 0.107 0.000 0.992 169 V HN 0.969 nan 8.190 nan 0.000 0.428 170 W N 6.697 127.537 121.300 -0.767 0.000 2.529 170 W HA 0.729 5.436 4.660 0.079 0.000 0.321 170 W C -2.542 173.835 176.519 -0.237 0.000 1.047 170 W CA -0.929 55.984 57.345 -0.720 0.000 1.216 170 W CB 1.737 30.539 29.460 -1.096 0.000 1.357 170 W HN 0.378 nan 8.180 nan 0.000 0.489 171 L N 7.884 128.486 121.223 -1.034 0.000 2.381 171 L HA 0.438 4.828 4.340 0.084 0.000 0.274 171 L C -0.571 175.628 176.870 -1.119 0.000 0.988 171 L CA -1.615 52.745 54.840 -0.800 0.000 0.824 171 L CB 0.583 42.415 42.059 -0.379 0.000 1.263 171 L HN 0.441 nan 8.230 nan 0.000 0.410 172 Y N -0.039 119.676 120.300 -0.975 0.000 2.499 172 Y HA 1.009 5.608 4.550 0.082 0.000 0.347 172 Y C 0.207 175.972 175.900 -0.226 0.000 0.987 172 Y CA -1.215 56.569 58.100 -0.527 0.000 1.044 172 Y CB 2.583 41.014 38.460 -0.048 0.000 1.245 172 Y HN 0.700 nan 8.280 nan 0.000 0.461 173 G N 0.481 109.149 108.800 -0.220 0.000 2.547 173 G HA2 0.535 4.545 3.960 0.084 0.000 0.291 173 G HA3 0.535 4.545 3.960 0.084 0.000 0.291 173 G C -1.675 173.171 174.900 -0.089 0.000 1.471 173 G CA -0.613 44.353 45.100 -0.222 0.000 0.798 173 G HN 0.998 nan 8.290 nan 0.000 0.504 174 A N 0.626 123.404 122.820 -0.070 0.000 2.406 174 A HA 0.742 5.112 4.320 0.084 0.000 0.243 174 A C -2.144 175.417 177.584 -0.039 0.000 1.082 174 A CA -0.832 51.188 52.037 -0.029 0.000 0.786 174 A CB -0.181 18.805 19.000 -0.023 0.000 1.029 174 A HN 0.421 nan 8.150 nan 0.000 0.495 175 P HA 0.297 nan 4.420 nan 0.000 0.268 175 P C 0.923 178.204 177.300 -0.032 0.000 1.205 175 P CA 1.776 64.863 63.100 -0.022 0.000 0.771 175 P CB 0.685 32.383 31.700 -0.003 0.000 0.858 176 G N 0.870 109.646 108.800 -0.039 0.000 2.179 176 G HA2 -0.335 3.675 3.960 0.084 0.000 0.260 176 G HA3 -0.335 3.675 3.960 0.084 0.000 0.260 176 G C 1.149 176.016 174.900 -0.055 0.000 0.977 176 G CA 0.754 45.830 45.100 -0.041 0.000 0.641 176 G HN 0.738 nan 8.290 nan 0.000 0.533 177 T N -0.485 114.027 114.554 -0.070 0.000 2.929 177 T HA 0.447 4.847 4.350 0.084 0.000 0.271 177 T C 3.085 177.726 174.700 -0.097 0.000 1.085 177 T CA 2.718 64.760 62.100 -0.097 0.000 1.125 177 T CB -0.338 68.452 68.868 -0.130 0.000 0.874 177 T HN 2.353 nan 8.240 nan 0.000 0.494 178 G N 1.332 110.083 108.800 -0.082 0.000 2.157 178 G HA2 -0.245 3.765 3.960 0.084 0.000 0.248 178 G HA3 -0.245 3.765 3.960 0.084 0.000 0.248 178 G C 0.465 175.313 174.900 -0.087 0.000 0.979 178 G CA 0.468 45.522 45.100 -0.075 0.000 0.650 178 G HN 1.064 nan 8.290 nan 0.000 0.529 182 G N 1.521 110.310 108.800 -0.018 0.000 2.422 182 G HA2 0.239 4.249 3.960 0.084 0.000 0.218 182 G HA3 0.239 4.249 3.960 0.084 0.000 0.218 182 G C 1.956 176.894 174.900 0.063 0.000 1.146 182 G CA 1.607 46.703 45.100 -0.006 0.000 0.769 182 G HN 1.157 nan 8.290 nan 0.000 0.547 183 A N 0.817 123.678 122.820 0.068 0.000 1.933 183 A HA 0.096 4.467 4.320 0.084 0.000 0.218 183 A C 2.698 180.372 177.584 0.149 0.000 1.175 183 A CA 2.616 54.758 52.037 0.175 0.000 0.628 183 A CB -0.760 18.384 19.000 0.241 0.000 0.814 183 A HN 0.527 nan 8.150 nan 0.000 0.444 184 R N -1.257 119.225 120.500 -0.030 0.000 2.096 184 R HA -0.182 4.209 4.340 0.084 0.000 0.235 184 R C 2.131 178.338 176.300 -0.155 0.000 1.127 184 R CA 1.944 57.833 56.100 -0.353 0.000 0.968 184 R CB -1.742 28.391 30.300 -0.279 0.000 0.861 184 R HN 0.819 nan 8.270 nan 0.000 0.440 185 Y N 1.335 121.594 120.300 -0.068 0.000 2.181 185 Y HA -0.046 4.551 4.550 0.078 0.000 0.288 185 Y C 2.037 178.025 175.900 0.147 0.000 1.146 185 Y CA 1.654 59.808 58.100 0.091 0.000 1.164 185 Y CB -0.314 38.311 38.460 0.275 0.000 0.982 185 Y HN 0.164 nan 8.280 nan 0.000 0.515 186 L N -0.423 121.135 121.223 0.559 0.000 2.046 186 L HA -0.262 4.129 4.340 0.084 0.000 0.208 186 L C 2.807 179.818 176.870 0.236 0.000 1.077 186 L CA 1.881 56.992 54.840 0.451 0.000 0.747 186 L CB -1.047 41.198 42.059 0.310 0.000 0.896 186 L HN 0.401 nan 8.230 nan 0.000 0.432 187 H N 0.242 119.351 119.070 0.066 0.000 2.321 187 H HA -0.214 4.377 4.556 0.059 0.000 0.300 187 H C 2.240 177.481 175.328 -0.145 0.000 1.087 187 H CA 2.045 58.095 56.048 0.003 0.000 1.319 187 H CB 0.270 30.030 29.762 -0.004 0.000 1.379 187 H HN 0.296 nan 8.280 nan 0.000 0.501 188 Q N 0.006 119.506 119.800 -0.501 0.000 2.050 188 Q HA -0.111 4.280 4.340 0.084 0.000 0.202 188 Q C 1.712 177.248 176.000 -0.773 0.000 0.980 188 Q CA 2.094 57.421 55.803 -0.793 0.000 0.840 188 Q CB -0.126 28.009 28.738 -1.005 0.000 0.898 188 Q HN 0.441 nan 8.270 nan 0.000 0.424 189 F N -0.654 119.082 119.950 -0.356 0.000 2.765 189 F HA 0.308 4.883 4.527 0.080 0.000 0.302 189 F C 1.226 176.936 175.800 -0.149 0.000 1.111 189 F CA 0.102 57.922 58.000 -0.300 0.000 1.359 189 F CB -0.419 38.294 39.000 -0.478 0.000 1.097 189 F HN -0.034 nan 8.300 nan 0.000 0.577 190 G N 0.011 108.798 108.800 -0.022 0.000 2.569 190 G HA2 0.352 4.363 3.960 0.084 0.000 0.249 190 G HA3 0.352 4.363 3.960 0.084 0.000 0.249 190 G C 1.158 176.034 174.900 -0.040 0.000 1.216 190 G CA 0.011 45.117 45.100 0.010 0.000 0.845 190 G HN 0.305 nan 8.290 nan 0.000 0.568 191 R N -0.071 120.429 120.500 0.001 0.000 2.120 191 R HA -0.033 4.358 4.340 0.084 0.000 0.234 191 R C 1.777 178.066 176.300 -0.018 0.000 1.123 191 R CA 1.784 57.881 56.100 -0.005 0.000 0.975 191 R CB -1.151 29.159 30.300 0.017 0.000 0.866 191 R HN 0.730 nan 8.270 nan 0.000 0.446 192 N N -0.122 118.575 118.700 -0.005 0.000 2.327 192 N HA 0.289 5.080 4.740 0.084 0.000 0.231 192 N C 1.363 176.857 175.510 -0.026 0.000 1.130 192 N CA 0.200 53.266 53.050 0.027 0.000 0.845 192 N CB 0.535 39.079 38.487 0.095 0.000 1.073 192 N HN 0.535 nan 8.380 nan 0.000 0.496 193 A N 1.157 123.848 122.820 -0.215 0.000 2.019 193 A HA -0.229 4.141 4.320 0.084 0.000 0.219 193 A C 2.332 179.751 177.584 -0.275 0.000 1.164 193 A CA 1.070 52.750 52.037 -0.596 0.000 0.644 193 A CB -0.239 18.460 19.000 -0.502 0.000 0.805 193 A HN 0.466 nan 8.150 nan 0.000 0.449 194 Q N 0.311 120.073 119.800 -0.063 0.000 2.124 194 Q HA -0.049 4.341 4.340 0.084 0.000 0.202 194 Q C 1.181 177.258 176.000 0.128 0.000 0.977 194 Q CA 1.185 57.002 55.803 0.023 0.000 0.850 194 Q CB -1.302 27.445 28.738 0.014 0.000 0.901 194 Q HN 0.441 nan 8.270 nan 0.000 0.429 195 G N 1.737 110.656 108.800 0.198 0.000 2.491 195 G HA2 0.088 4.099 3.960 0.084 0.000 0.238 195 G HA3 0.088 4.099 3.960 0.084 0.000 0.238 195 G C -0.851 174.207 174.900 0.265 0.000 1.277 195 G CA -0.295 44.934 45.100 0.214 0.000 0.851 195 G HN 0.406 nan 8.290 nan 0.000 0.573 196 E N 0.666 120.949 120.200 0.137 0.000 2.414 196 E HA 0.134 4.535 4.350 0.084 0.000 0.263 196 E C -0.319 176.296 176.600 0.025 0.000 1.000 196 E CA -0.496 55.957 56.400 0.089 0.000 0.914 196 E CB 0.287 30.023 29.700 0.060 0.000 0.948 196 E HN 0.214 nan 8.360 nan 0.000 0.444 197 F N 4.581 124.374 119.950 -0.263 0.000 2.538 197 F HA 0.190 4.754 4.527 0.061 0.000 0.371 197 F C -0.337 175.378 175.800 -0.141 0.000 1.087 197 F CA -0.372 57.422 58.000 -0.343 0.000 1.250 197 F CB 0.682 39.496 39.000 -0.309 0.000 1.110 197 F HN 0.218 nan 8.300 nan 0.000 0.570 198 V N 8.371 128.007 119.914 -0.463 0.000 2.383 198 V HA 0.114 4.285 4.120 0.084 0.000 0.264 198 V C -1.154 174.641 176.094 -0.498 0.000 1.001 198 V CA -0.757 61.328 62.300 -0.358 0.000 0.828 198 V CB 0.024 31.727 31.823 -0.201 0.000 1.069 198 V HN 0.599 nan 8.190 nan 0.000 0.451 199 Y N 5.098 125.006 120.300 -0.652 0.000 2.331 199 Y HA 0.777 5.374 4.550 0.078 0.000 0.338 199 Y C 0.054 175.686 175.900 -0.446 0.000 0.992 199 Y CA -0.622 57.138 58.100 -0.567 0.000 1.121 199 Y CB 0.826 38.959 38.460 -0.546 0.000 1.184 199 Y HN 0.450 nan 8.280 nan 0.000 0.469 200 R N 3.472 123.246 120.500 -1.209 0.000 2.744 200 R HA 0.523 4.914 4.340 0.084 0.000 0.279 200 R C -1.133 174.504 176.300 -1.105 0.000 0.977 200 R CA -0.742 54.697 56.100 -1.101 0.000 0.906 200 R CB 1.379 30.994 30.300 -1.140 0.000 1.197 200 R HN 0.813 nan 8.270 nan 0.000 0.463 201 E N 3.437 123.182 120.200 -0.757 0.000 2.109 201 E HA 0.381 4.781 4.350 0.084 0.000 0.278 201 E C 0.051 176.483 176.600 -0.280 0.000 0.954 201 E CA -0.567 55.477 56.400 -0.593 0.000 0.779 201 E CB 0.707 30.143 29.700 -0.441 0.000 1.093 201 E HN 0.441 nan 8.360 nan 0.000 0.401 202 L N 2.156 123.263 121.223 -0.195 0.000 2.456 202 L HA 0.431 4.822 4.340 0.084 0.000 0.272 202 L C 0.451 177.433 176.870 0.187 0.000 1.189 202 L CA -0.058 54.803 54.840 0.034 0.000 0.846 202 L CB 1.049 43.150 42.059 0.071 0.000 1.111 202 L HN 0.630 nan 8.230 nan 0.000 0.475 203 T N 1.944 116.574 114.554 0.127 0.000 2.883 203 T HA 0.298 4.698 4.350 0.084 0.000 0.296 203 T C -2.058 172.688 174.700 0.076 0.000 1.117 203 T CA -0.980 61.183 62.100 0.105 0.000 1.006 203 T CB 2.366 71.285 68.868 0.084 0.000 1.191 203 T HN 0.257 nan 8.240 nan 0.000 0.508 204 P HA 0.006 nan 4.420 nan 0.000 0.215 204 P C 1.358 178.681 177.300 0.038 0.000 1.157 204 P CA 1.680 64.805 63.100 0.042 0.000 0.863 204 P CB -0.163 31.554 31.700 0.029 0.000 0.787 205 D N -0.363 120.058 120.400 0.035 0.000 2.117 205 D HA -0.228 4.463 4.640 0.084 0.000 0.197 205 D C 1.894 178.219 176.300 0.040 0.000 0.987 205 D CA 1.484 55.502 54.000 0.030 0.000 0.829 205 D CB -1.452 39.364 40.800 0.027 0.000 0.961 205 D HN 0.148 nan 8.370 nan 0.000 0.460 206 N N 0.843 119.579 118.700 0.059 0.000 2.166 206 N HA -0.058 4.733 4.740 0.084 0.000 0.186 206 N C 2.158 177.735 175.510 0.112 0.000 1.019 206 N CA 1.936 55.041 53.050 0.090 0.000 0.856 206 N CB -0.330 38.214 38.487 0.094 0.000 0.993 206 N HN 0.381 nan 8.380 nan 0.000 0.426 207 A N 1.268 124.142 122.820 0.090 0.000 1.972 207 A HA -0.018 4.352 4.320 0.084 0.000 0.219 207 A C -0.268 177.342 177.584 0.043 0.000 1.169 207 A CA 0.965 53.057 52.037 0.091 0.000 0.635 207 A CB -1.370 17.676 19.000 0.076 0.000 0.810 207 A HN 0.371 nan 8.150 nan 0.000 0.446 208 P HA -0.038 nan 4.420 nan 0.000 0.216 208 P C 1.212 178.467 177.300 -0.074 0.000 1.153 208 P CA 1.982 65.072 63.100 -0.017 0.000 0.848 208 P CB -0.159 31.534 31.700 -0.013 0.000 0.787 209 Q N 0.173 119.899 119.800 -0.123 0.000 2.945 209 Q HA 0.224 4.615 4.340 0.084 0.000 0.323 209 Q C 1.290 176.956 176.000 -0.557 0.000 1.188 209 Q CA -0.054 55.584 55.803 -0.273 0.000 0.929 209 Q CB -1.830 26.750 28.738 -0.265 0.000 1.531 209 Q HN 0.242 nan 8.270 nan 0.000 0.444 210 L N -0.930 120.095 121.223 -0.331 0.000 2.083 210 L HA -0.136 4.255 4.340 0.084 0.000 0.209 210 L C 1.462 178.080 176.870 -0.419 0.000 1.083 210 L CA 2.459 57.113 54.840 -0.311 0.000 0.752 210 L CB -0.056 41.970 42.059 -0.055 0.000 0.899 210 L HN 0.492 nan 8.230 nan 0.000 0.433 211 N N 0.658 119.183 118.700 -0.293 0.000 2.166 211 N HA -0.178 4.613 4.740 0.084 0.000 0.186 211 N C 1.316 176.665 175.510 -0.270 0.000 1.019 211 N CA 1.595 54.532 53.050 -0.189 0.000 0.856 211 N CB -0.562 37.876 38.487 -0.080 0.000 0.993 211 N HN 0.603 nan 8.380 nan 0.000 0.426 212 D N -0.051 120.099 120.400 -0.417 0.000 2.144 212 D HA -0.127 4.563 4.640 0.084 0.000 0.199 212 D C 1.342 177.514 176.300 -0.213 0.000 0.984 212 D CA 0.786 54.594 54.000 -0.320 0.000 0.834 212 D CB -0.518 40.073 40.800 -0.347 0.000 0.955 212 D HN 0.219 nan 8.370 nan 0.000 0.465 213 F N 1.056 120.913 119.950 -0.155 0.000 2.134 213 F HA -0.025 4.549 4.527 0.079 0.000 0.299 213 F C 2.274 177.902 175.800 -0.287 0.000 1.097 213 F CA 0.096 57.974 58.000 -0.204 0.000 1.264 213 F CB -0.946 37.920 39.000 -0.225 0.000 1.001 213 F HN 0.004 nan 8.300 nan 0.000 0.479 214 I N 0.047 120.478 120.570 -0.232 0.000 2.286 214 I HA -0.261 3.960 4.170 0.084 0.000 0.248 214 I C 2.620 178.597 176.117 -0.233 0.000 1.115 214 I CA 1.254 62.266 61.300 -0.481 0.000 1.392 214 I CB -1.267 36.417 38.000 -0.527 0.000 1.065 214 I HN 0.108 nan 8.210 nan 0.000 0.418 215 A N 1.352 124.096 122.820 -0.126 0.000 1.877 215 A HA -0.203 4.168 4.320 0.084 0.000 0.216 215 A C 2.290 179.858 177.584 -0.025 0.000 1.186 215 A CA 1.451 53.456 52.037 -0.053 0.000 0.620 215 A CB -0.783 18.189 19.000 -0.047 0.000 0.822 215 A HN 0.363 nan 8.150 nan 0.000 0.443 216 L N -0.596 120.614 121.223 -0.022 0.000 2.083 216 L HA 0.046 4.437 4.340 0.084 0.000 0.209 216 L C 2.195 179.071 176.870 0.010 0.000 1.083 216 L CA 2.121 56.964 54.840 0.004 0.000 0.752 216 L CB -0.599 41.472 42.059 0.021 0.000 0.899 216 L HN 0.324 nan 8.230 nan 0.000 0.433 217 A N -1.354 121.455 122.820 -0.018 0.000 2.460 217 A HA 0.443 4.813 4.320 0.084 0.000 0.258 217 A C 0.933 178.585 177.584 0.114 0.000 1.300 217 A CA 0.367 52.417 52.037 0.022 0.000 0.913 217 A CB -0.940 18.040 19.000 -0.033 0.000 1.031 217 A HN 0.452 nan 8.150 nan 0.000 0.512 218 Q N -0.122 119.731 119.800 0.090 0.000 2.324 218 Q HA 0.471 4.862 4.340 0.084 0.000 0.257 218 Q C 1.025 177.111 176.000 0.145 0.000 1.080 218 Q CA 0.294 56.194 55.803 0.161 0.000 0.907 218 Q CB -0.390 28.413 28.738 0.108 0.000 1.274 218 Q HN 1.933 nan 8.270 nan 0.000 0.434 219 G N 0.527 109.431 108.800 0.173 0.000 2.231 219 G HA2 -0.004 4.006 3.960 0.084 0.000 0.206 219 G HA3 -0.004 4.006 3.960 0.084 0.000 0.206 219 G C 0.765 175.760 174.900 0.158 0.000 0.996 219 G CA 0.436 45.617 45.100 0.135 0.000 0.645 219 G HN 1.691 nan 8.290 nan 0.000 0.498 220 G N -1.100 107.820 108.800 0.200 0.000 3.407 220 G HA2 0.625 4.635 3.960 0.084 0.000 0.187 220 G HA3 0.625 4.635 3.960 0.084 0.000 0.187 220 G C -0.544 174.539 174.900 0.306 0.000 1.262 220 G CA 0.767 46.024 45.100 0.260 0.000 0.808 220 G HN 0.750 nan 8.290 nan 0.000 0.687 221 T N 0.270 115.001 114.554 0.295 0.000 2.886 221 T HA 0.521 4.921 4.350 0.084 0.000 0.292 221 T C -1.524 173.272 174.700 0.160 0.000 1.012 221 T CA -0.189 62.087 62.100 0.293 0.000 0.982 221 T CB 1.934 71.047 68.868 0.410 0.000 1.018 221 T HN 0.409 nan 8.240 nan 0.000 0.451 222 L N 4.631 125.996 121.223 0.237 0.000 2.305 222 L HA 0.785 5.175 4.340 0.084 0.000 0.284 222 L C -1.222 175.679 176.870 0.051 0.000 1.013 222 L CA -0.411 54.482 54.840 0.088 0.000 0.819 222 L CB 1.133 43.271 42.059 0.131 0.000 1.227 222 L HN 0.437 nan 8.230 nan 0.000 0.417 223 V N 6.449 126.286 119.914 -0.129 0.000 2.448 223 V HA 0.571 4.742 4.120 0.084 0.000 0.295 223 V C -0.168 175.840 176.094 -0.143 0.000 1.025 223 V CA -0.549 61.721 62.300 -0.051 0.000 0.859 223 V CB 1.584 33.374 31.823 -0.056 0.000 0.988 223 V HN 0.642 nan 8.190 nan 0.000 0.431 224 L N 3.785 124.979 121.223 -0.048 0.000 2.371 224 L HA 0.871 5.261 4.340 0.084 0.000 0.262 224 L C -0.238 176.588 176.870 -0.072 0.000 1.006 224 L CA -0.448 54.300 54.840 -0.155 0.000 0.818 224 L CB 2.603 44.631 42.059 -0.052 0.000 1.354 224 L HN 0.791 nan 8.230 nan 0.000 0.415 225 S N -2.017 113.561 115.700 -0.202 0.000 2.618 225 S HA 0.509 5.029 4.470 0.084 0.000 0.277 225 S C -0.548 173.971 174.600 -0.135 0.000 1.138 225 S CA -0.715 57.386 58.200 -0.166 0.000 0.844 225 S CB 1.451 64.449 63.200 -0.337 0.000 1.127 225 S HN 0.880 nan 8.310 nan 0.000 0.474 226 H N -1.206 117.916 119.070 0.086 0.000 2.748 226 H HA -0.075 4.533 4.556 0.087 0.000 0.322 226 H C -2.280 173.094 175.328 0.077 0.000 1.208 226 H CA 0.061 56.154 56.048 0.076 0.000 1.151 226 H CB -1.914 27.872 29.762 0.040 0.000 1.505 226 H HN 0.480 nan 8.280 nan 0.000 0.429 227 P HA -0.187 nan 4.420 nan 0.000 0.222 227 P C 1.596 178.974 177.300 0.131 0.000 1.147 227 P CA 1.490 64.686 63.100 0.160 0.000 0.790 227 P CB 0.169 31.983 31.700 0.191 0.000 0.780 228 E N -1.218 119.061 120.200 0.131 0.000 2.153 228 E HA -0.269 4.132 4.350 0.084 0.000 0.194 228 E C 1.917 178.565 176.600 0.079 0.000 0.988 228 E CA 2.011 58.467 56.400 0.093 0.000 0.811 228 E CB -1.727 28.022 29.700 0.081 0.000 0.746 228 E HN 0.402 nan 8.360 nan 0.000 0.466 229 H N 1.974 121.098 119.070 0.090 0.000 2.421 229 H HA 0.180 4.787 4.556 0.084 0.000 0.298 229 H C 1.726 177.095 175.328 0.069 0.000 1.087 229 H CA 1.000 57.093 56.048 0.075 0.000 1.330 229 H CB -0.629 29.187 29.762 0.090 0.000 1.388 229 H HN 0.062 nan 8.280 nan 0.000 0.526 230 L N 2.141 123.412 121.223 0.080 0.000 2.485 230 L HA 0.073 4.464 4.340 0.084 0.000 0.275 230 L C 0.588 177.497 176.870 0.064 0.000 1.207 230 L CA -0.013 54.871 54.840 0.074 0.000 0.855 230 L CB 0.817 42.926 42.059 0.083 0.000 1.114 230 L HN 0.395 nan 8.230 nan 0.000 0.485 231 T N 3.162 117.750 114.554 0.057 0.000 2.900 231 T HA 0.041 4.442 4.350 0.084 0.000 0.307 231 T C 1.373 176.110 174.700 0.062 0.000 1.065 231 T CA -0.185 61.945 62.100 0.050 0.000 1.105 231 T CB 0.744 69.637 68.868 0.041 0.000 0.979 231 T HN 0.557 nan 8.240 nan 0.000 0.544 232 R N 1.050 121.580 120.500 0.049 0.000 2.096 232 R HA -0.116 4.274 4.340 0.084 0.000 0.235 232 R C 2.305 178.657 176.300 0.085 0.000 1.127 232 R CA 1.623 57.757 56.100 0.057 0.000 0.968 232 R CB -0.052 30.263 30.300 0.025 0.000 0.861 232 R HN 0.680 nan 8.270 nan 0.000 0.440 233 E N 0.168 120.407 120.200 0.065 0.000 2.077 233 E HA -0.220 4.181 4.350 0.084 0.000 0.193 233 E C 1.998 178.701 176.600 0.172 0.000 0.989 233 E CA 1.100 57.560 56.400 0.100 0.000 0.800 233 E CB 0.026 29.754 29.700 0.046 0.000 0.746 233 E HN 0.297 nan 8.360 nan 0.000 0.452 234 Q N 0.321 120.198 119.800 0.127 0.000 2.084 234 Q HA -0.205 4.185 4.340 0.084 0.000 0.202 234 Q C 2.150 178.241 176.000 0.152 0.000 0.978 234 Q CA 1.416 57.303 55.803 0.139 0.000 0.844 234 Q CB 0.097 28.890 28.738 0.091 0.000 0.898 234 Q HN 0.362 nan 8.270 nan 0.000 0.426 235 Q N -1.004 118.876 119.800 0.134 0.000 2.124 235 Q HA -0.214 4.177 4.340 0.084 0.000 0.202 235 Q C 1.716 177.806 176.000 0.150 0.000 0.977 235 Q CA 1.206 57.078 55.803 0.116 0.000 0.850 235 Q CB -0.243 28.557 28.738 0.104 0.000 0.901 235 Q HN 0.436 nan 8.270 nan 0.000 0.429 236 Y N 0.999 121.338 120.300 0.065 0.000 2.224 236 Y HA -0.280 4.324 4.550 0.090 0.000 0.289 236 Y C 2.433 178.405 175.900 0.119 0.000 1.146 236 Y CA 1.884 60.024 58.100 0.067 0.000 1.182 236 Y CB -0.303 38.188 38.460 0.051 0.000 0.983 236 Y HN 0.247 nan 8.280 nan 0.000 0.524 237 H N 0.088 119.190 119.070 0.053 0.000 2.387 237 H HA -0.139 4.470 4.556 0.088 0.000 0.299 237 H C 2.041 177.357 175.328 -0.020 0.000 1.090 237 H CA 2.173 58.219 56.048 -0.003 0.000 1.332 237 H CB -0.535 29.254 29.762 0.044 0.000 1.386 237 H HN 0.426 nan 8.280 nan 0.000 0.516 238 L N -0.695 120.518 121.223 -0.018 0.000 2.083 238 L HA -0.144 4.247 4.340 0.084 0.000 0.209 238 L C 2.749 179.564 176.870 -0.092 0.000 1.083 238 L CA 0.991 55.796 54.840 -0.058 0.000 0.752 238 L CB -0.418 41.622 42.059 -0.032 0.000 0.899 238 L HN 0.138 nan 8.230 nan 0.000 0.433 239 V N -0.174 119.664 119.914 -0.127 0.000 2.343 239 V HA -0.347 3.824 4.120 0.084 0.000 0.247 239 V C 3.082 179.062 176.094 -0.191 0.000 1.051 239 V CA 2.340 64.532 62.300 -0.179 0.000 1.036 239 V CB -0.960 30.737 31.823 -0.210 0.000 0.654 239 V HN 0.637 nan 8.190 nan 0.000 0.451 240 Q N -0.425 119.247 119.800 -0.213 0.000 2.050 240 Q HA -0.200 4.190 4.340 0.084 0.000 0.202 240 Q C 2.115 178.083 176.000 -0.054 0.000 0.980 240 Q CA 2.279 57.992 55.803 -0.150 0.000 0.840 240 Q CB -0.861 27.802 28.738 -0.126 0.000 0.898 240 Q HN 0.719 nan 8.270 nan 0.000 0.424 241 L N 0.039 121.270 121.223 0.014 0.000 2.046 241 L HA -0.214 4.177 4.340 0.084 0.000 0.208 241 L C 2.903 179.689 176.870 -0.140 0.000 1.077 241 L CA 1.288 56.133 54.840 0.009 0.000 0.747 241 L CB -0.337 41.807 42.059 0.141 0.000 0.896 241 L HN 0.323 nan 8.230 nan 0.000 0.432 242 Q N -0.218 119.464 119.800 -0.196 0.000 2.124 242 Q HA -0.128 4.263 4.340 0.084 0.000 0.202 242 Q C 2.523 178.425 176.000 -0.163 0.000 0.977 242 Q CA 1.536 57.196 55.803 -0.239 0.000 0.850 242 Q CB -0.476 28.117 28.738 -0.242 0.000 0.901 242 Q HN 0.417 nan 8.270 nan 0.000 0.429 243 S N 0.814 116.434 115.700 -0.134 0.000 2.419 243 S HA -0.094 4.426 4.470 0.084 0.000 0.233 243 S C 0.655 175.191 174.600 -0.106 0.000 1.016 243 S CA 0.422 58.557 58.200 -0.108 0.000 0.974 243 S CB -0.044 63.093 63.200 -0.105 0.000 0.786 243 S HN 0.436 nan 8.310 nan 0.000 0.492 244 Q N 0.484 120.218 119.800 -0.110 0.000 2.395 244 Q HA 0.178 4.569 4.340 0.084 0.000 0.271 244 Q C 1.681 177.576 176.000 -0.175 0.000 1.026 244 Q CA 0.466 56.195 55.803 -0.123 0.000 0.900 244 Q CB 0.319 29.008 28.738 -0.081 0.000 1.266 244 Q HN 0.534 nan 8.270 nan 0.000 0.430 245 E N 2.925 122.948 120.200 -0.294 0.000 2.077 245 E HA -0.138 4.263 4.350 0.084 0.000 0.193 245 E C -0.207 176.182 176.600 -0.350 0.000 0.989 245 E CA 1.789 57.964 56.400 -0.375 0.000 0.800 245 E CB -0.537 28.838 29.700 -0.542 0.000 0.746 245 E HN 0.759 nan 8.360 nan 0.000 0.452 246 H N -1.213 117.850 119.070 -0.012 0.000 2.505 246 H HA 0.664 5.263 4.556 0.073 0.000 0.338 246 H C -0.567 174.750 175.328 -0.019 0.000 1.057 246 H CA -0.971 55.071 56.048 -0.010 0.000 1.202 246 H CB 1.498 31.262 29.762 0.003 0.000 1.466 246 H HN 0.157 nan 8.280 nan 0.000 0.499 247 R N 3.618 124.148 120.500 0.051 0.000 2.294 247 R HA 0.168 4.558 4.340 0.084 0.000 0.319 247 R C -1.575 174.739 176.300 0.023 0.000 0.984 247 R CA -1.749 54.331 56.100 -0.034 0.000 0.861 247 R CB 1.008 31.220 30.300 -0.146 0.000 1.104 247 R HN 0.567 nan 8.270 nan 0.000 0.451 248 P HA -0.147 nan 4.420 nan 0.000 0.216 248 P C -0.147 177.297 177.300 0.240 0.000 1.153 248 P CA 1.278 64.486 63.100 0.181 0.000 0.848 248 P CB 0.105 31.969 31.700 0.273 0.000 0.787 249 F N -1.715 118.259 119.950 0.040 0.000 2.565 249 F HA 0.640 5.216 4.527 0.083 0.000 0.313 249 F C 0.038 175.868 175.800 0.050 0.000 1.091 249 F CA -1.992 56.037 58.000 0.047 0.000 0.915 249 F CB 1.282 40.298 39.000 0.028 0.000 1.208 249 F HN -0.317 nan 8.300 nan 0.000 0.453 250 R N 2.839 123.385 120.500 0.076 0.000 2.594 250 R HA 0.510 4.901 4.340 0.084 0.000 0.272 250 R C -1.602 174.759 176.300 0.101 0.000 1.074 250 R CA -0.582 55.535 56.100 0.027 0.000 1.105 250 R CB 0.990 31.376 30.300 0.144 0.000 1.008 250 R HN 0.866 nan 8.270 nan 0.000 0.472 251 L N 5.408 126.655 121.223 0.041 0.000 2.313 251 L HA 0.496 4.887 4.340 0.084 0.000 0.283 251 L C -1.222 175.828 176.870 0.299 0.000 1.013 251 L CA -0.388 54.541 54.840 0.147 0.000 0.816 251 L CB 1.626 43.655 42.059 -0.049 0.000 1.236 251 L HN 0.581 nan 8.230 nan 0.000 0.419 252 I N 3.808 124.582 120.570 0.340 0.000 2.545 252 I HA 0.692 4.912 4.170 0.084 0.000 0.292 252 I C 0.283 176.642 176.117 0.404 0.000 1.040 252 I CA -0.398 61.129 61.300 0.377 0.000 1.068 252 I CB 2.174 40.333 38.000 0.265 0.000 1.251 252 I HN 0.675 nan 8.210 nan 0.000 0.424 253 G N 6.443 115.490 108.800 0.412 0.000 2.470 253 G HA2 0.788 4.798 3.960 0.084 0.000 0.320 253 G HA3 0.788 4.798 3.960 0.084 0.000 0.320 253 G C -0.852 174.035 174.900 -0.021 0.000 1.245 253 G CA -0.465 44.873 45.100 0.397 0.000 0.935 253 G HN 0.474 nan 8.290 nan 0.000 0.476 254 I N 1.892 122.437 120.570 -0.042 0.000 2.389 254 I HA 0.630 4.851 4.170 0.084 0.000 0.288 254 I C 0.342 176.291 176.117 -0.279 0.000 0.999 254 I CA -0.754 60.365 61.300 -0.302 0.000 1.129 254 I CB 2.085 40.038 38.000 -0.079 0.000 1.288 254 I HN 0.586 nan 8.210 nan 0.000 0.444 255 G N 3.520 111.901 108.800 -0.699 0.000 2.682 255 G HA2 0.375 4.386 3.960 0.084 0.000 0.300 255 G HA3 0.375 4.386 3.960 0.084 0.000 0.300 255 G C -0.108 174.850 174.900 0.096 0.000 1.391 255 G CA -0.489 44.615 45.100 0.007 0.000 0.990 255 G HN 0.626 nan 8.290 nan 0.000 0.501 256 D N 0.221 120.734 120.400 0.189 0.000 2.097 256 D HA -0.084 4.607 4.640 0.084 0.000 0.195 256 D C 1.706 178.187 176.300 0.301 0.000 0.989 256 D CA 1.515 55.614 54.000 0.165 0.000 0.827 256 D CB -0.699 40.177 40.800 0.126 0.000 0.966 256 D HN 0.561 nan 8.370 nan 0.000 0.456 257 T N -1.596 113.180 114.554 0.370 0.000 2.860 257 T HA 0.454 4.854 4.350 0.084 0.000 0.299 257 T C 0.619 175.675 174.700 0.593 0.000 1.045 257 T CA -0.166 62.169 62.100 0.392 0.000 1.071 257 T CB 0.525 69.542 68.868 0.248 0.000 0.985 257 T HN 0.321 nan 8.240 nan 0.000 0.537 258 S N 2.031 117.985 115.700 0.424 0.000 2.568 258 S HA 0.340 4.861 4.470 0.084 0.000 0.282 258 S C 1.133 175.602 174.600 -0.219 0.000 1.338 258 S CA -0.522 57.661 58.200 -0.028 0.000 1.045 258 S CB -0.058 63.196 63.200 0.090 0.000 0.873 258 S HN 0.897 nan 8.310 nan 0.000 0.516 259 L N 3.285 124.100 121.223 -0.680 0.000 2.013 259 L HA -0.065 4.326 4.340 0.084 0.000 0.212 259 L C 2.003 178.672 176.870 -0.335 0.000 1.073 259 L CA 2.569 56.830 54.840 -0.966 0.000 0.753 259 L CB -0.968 40.253 42.059 -1.396 0.000 0.890 259 L HN 0.783 nan 8.230 nan 0.000 0.432 260 V N -0.522 119.307 119.914 -0.141 0.000 3.102 260 V HA 0.458 4.629 4.120 0.084 0.000 0.371 260 V C 0.558 176.657 176.094 0.008 0.000 1.414 260 V CA 0.991 63.324 62.300 0.055 0.000 1.565 260 V CB -1.738 30.138 31.823 0.089 0.000 1.273 260 V HN 0.513 nan 8.190 nan 0.000 0.478 270 A N 2.563 125.427 122.820 0.073 0.000 1.973 270 A HA 0.360 4.731 4.320 0.084 0.000 0.210 270 A C 1.884 179.535 177.584 0.111 0.000 1.200 270 A CA 1.185 53.263 52.037 0.068 0.000 0.707 270 A CB -0.685 18.319 19.000 0.007 0.000 0.862 270 A HN 0.873 nan 8.150 nan 0.000 0.461 271 E N -0.245 120.018 120.200 0.105 0.000 2.147 271 E HA -0.093 4.308 4.350 0.084 0.000 0.199 271 E C 2.193 178.836 176.600 0.072 0.000 1.005 271 E CA 2.422 58.879 56.400 0.094 0.000 0.810 271 E CB -1.764 28.007 29.700 0.118 0.000 0.736 271 E HN 1.290 nan 8.360 nan 0.000 0.460 272 L N -1.015 120.249 121.223 0.069 0.000 2.083 272 L HA 0.056 4.447 4.340 0.084 0.000 0.209 272 L C 2.692 179.591 176.870 0.048 0.000 1.083 272 L CA 2.467 57.310 54.840 0.005 0.000 0.752 272 L CB -1.507 40.550 42.059 -0.004 0.000 0.899 272 L HN 0.668 nan 8.230 nan 0.000 0.433 273 Y N -0.585 119.717 120.300 0.003 0.000 2.224 273 Y HA -0.237 4.366 4.550 0.088 0.000 0.289 273 Y C 2.930 178.850 175.900 0.032 0.000 1.146 273 Y CA 2.832 60.942 58.100 0.017 0.000 1.182 273 Y CB -0.424 38.026 38.460 -0.017 0.000 0.983 273 Y HN 0.520 nan 8.280 nan 0.000 0.524 274 Y N -1.777 118.662 120.300 0.232 0.000 2.181 274 Y HA -0.253 4.348 4.550 0.084 0.000 0.288 274 Y C 2.614 178.569 175.900 0.091 0.000 1.146 274 Y CA 1.569 59.765 58.100 0.160 0.000 1.164 274 Y CB -1.630 36.890 38.460 0.101 0.000 0.982 274 Y HN 0.574 nan 8.280 nan 0.000 0.515 275 C N -1.473 117.859 119.300 0.054 0.000 2.429 275 C HA 0.055 4.566 4.460 0.084 0.000 0.277 275 C C 2.439 177.516 174.990 0.145 0.000 1.262 275 C CA 1.525 60.567 59.018 0.040 0.000 1.733 275 C CB -1.367 26.341 27.740 -0.054 0.000 2.010 275 C HN 0.661 nan 8.230 nan 0.000 0.483 276 F N 1.279 121.163 119.950 -0.110 0.000 2.776 276 F HA 0.475 5.048 4.527 0.076 0.000 0.300 276 F C 1.794 177.431 175.800 -0.272 0.000 1.116 276 F CA -0.333 57.569 58.000 -0.163 0.000 1.375 276 F CB -0.864 38.010 39.000 -0.210 0.000 1.109 276 F HN 0.328 nan 8.300 nan 0.000 0.585 280 Q N 0.000 119.857 119.800 0.096 0.000 2.315 280 Q HA 0.000 4.391 4.340 0.084 0.000 0.214 280 Q CA 0.000 55.993 55.803 0.317 0.000 1.022 280 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 280 Q HN 0.000 nan 8.270 nan 0.000 0.481