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_C DATA FIRST_RESID 150 DATA SEQUENCE EWINQYRRRL QQLSETDIAV WLYGAPGTGR XTGARYLHQF GRNAQGEFVY DATA SEQUENCE RELTPDNAXX LNDFIALAQG GTLVLSHPEH LTREQQYHLV QLQSQEHRPF DATA SEQUENCE RLIGIGDTSL VELAASNHII AELYYCFAXT QIAC 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 150 E HA 0.000 nan 4.350 nan 0.000 0.291 150 E C 0.000 176.645 176.600 0.076 0.000 1.382 150 E CA 0.000 56.431 56.400 0.052 0.000 0.976 150 E CB 0.000 29.730 29.700 0.050 0.000 0.812 151 W N 1.338 122.685 121.300 0.079 0.000 2.363 151 W HA 0.230 4.891 4.660 0.003 0.000 0.296 151 W C 2.933 179.491 176.519 0.065 0.000 1.212 151 W CA 3.601 61.004 57.345 0.096 0.000 1.260 151 W CB -1.298 28.194 29.460 0.054 0.000 1.131 151 W HN 1.213 nan 8.180 nan 0.000 0.530 152 I N 1.598 122.191 120.570 0.039 0.000 2.226 152 I HA -0.070 4.102 4.170 0.003 0.000 0.245 152 I C 1.835 177.972 176.117 0.034 0.000 1.100 152 I CA 3.882 65.195 61.300 0.023 0.000 1.374 152 I CB -2.015 35.993 38.000 0.013 0.000 1.057 152 I HN 0.655 nan 8.210 nan 0.000 0.413 153 N N -0.452 118.274 118.700 0.044 0.000 2.428 153 N HA 0.113 4.855 4.740 0.003 0.000 0.181 153 N C 2.200 177.753 175.510 0.072 0.000 1.028 153 N CA 2.098 55.178 53.050 0.049 0.000 0.877 153 N CB -0.751 37.759 38.487 0.038 0.000 1.064 153 N HN 0.939 nan 8.380 nan 0.000 0.434 154 Q N -1.046 118.802 119.800 0.080 0.000 2.050 154 Q HA -0.029 4.313 4.340 0.003 0.000 0.202 154 Q C 2.009 178.102 176.000 0.154 0.000 0.980 154 Q CA 1.907 57.764 55.803 0.089 0.000 0.840 154 Q CB -0.812 27.967 28.738 0.068 0.000 0.898 154 Q HN 0.839 nan 8.270 nan 0.000 0.424 155 Y N -0.677 119.635 120.300 0.020 0.000 2.594 155 Y HA 0.279 4.831 4.550 0.003 0.000 0.283 155 Y C 2.771 178.691 175.900 0.034 0.000 1.140 155 Y CA 1.535 59.650 58.100 0.025 0.000 1.261 155 Y CB -0.454 38.016 38.460 0.016 0.000 1.358 155 Y HN 0.381 nan 8.280 nan 0.000 0.513 156 R N 0.997 121.563 120.500 0.110 0.000 2.073 156 R HA -0.146 4.196 4.340 0.003 0.000 0.234 156 R C 2.296 178.611 176.300 0.026 0.000 1.134 156 R CA 2.571 58.658 56.100 -0.022 0.000 0.952 156 R CB -1.840 28.439 30.300 -0.034 0.000 0.850 156 R HN 0.467 nan 8.270 nan 0.000 0.433 157 R N -0.116 120.418 120.500 0.057 0.000 2.081 157 R HA -0.040 4.302 4.340 0.003 0.000 0.235 157 R C 2.843 179.190 176.300 0.079 0.000 1.131 157 R CA 2.546 58.675 56.100 0.049 0.000 0.960 157 R CB -1.723 28.604 30.300 0.045 0.000 0.856 157 R HN 0.803 nan 8.270 nan 0.000 0.436 158 R N 0.305 120.884 120.500 0.132 0.000 2.081 158 R HA 0.155 4.497 4.340 0.003 0.000 0.235 158 R C 2.448 178.850 176.300 0.170 0.000 1.131 158 R CA 1.622 57.811 56.100 0.148 0.000 0.960 158 R CB -1.278 29.122 30.300 0.167 0.000 0.856 158 R HN 0.438 nan 8.270 nan 0.000 0.436 159 L N 1.318 122.675 121.223 0.222 0.000 2.083 159 L HA -0.180 4.162 4.340 0.003 0.000 0.209 159 L C 2.761 179.714 176.870 0.138 0.000 1.083 159 L CA 2.129 57.100 54.840 0.218 0.000 0.752 159 L CB -0.289 41.886 42.059 0.194 0.000 0.899 159 L HN 0.581 nan 8.230 nan 0.000 0.433 160 Q N -1.097 118.746 119.800 0.071 0.000 2.124 160 Q HA -0.257 4.085 4.340 0.003 0.000 0.202 160 Q C 1.932 177.957 176.000 0.042 0.000 0.977 160 Q CA 1.693 57.507 55.803 0.018 0.000 0.850 160 Q CB -0.409 28.306 28.738 -0.039 0.000 0.901 160 Q HN 0.671 nan 8.270 nan 0.000 0.429 161 Q N 0.572 120.406 119.800 0.058 0.000 2.369 161 Q HA -0.021 4.321 4.340 0.003 0.000 0.206 161 Q C 2.076 178.121 176.000 0.075 0.000 0.963 161 Q CA 0.648 56.485 55.803 0.056 0.000 0.894 161 Q CB -0.079 28.693 28.738 0.056 0.000 0.965 161 Q HN 0.414 nan 8.270 nan 0.000 0.475 162 L N 0.351 121.635 121.223 0.102 0.000 2.156 162 L HA -0.088 4.254 4.340 0.003 0.000 0.208 162 L C 2.262 179.200 176.870 0.114 0.000 1.095 162 L CA 0.666 55.576 54.840 0.116 0.000 0.770 162 L CB -0.444 41.704 42.059 0.148 0.000 0.914 162 L HN 0.134 nan 8.230 nan 0.000 0.439 163 S N 0.415 116.186 115.700 0.118 0.000 2.383 163 S HA -0.203 4.269 4.470 0.003 0.000 0.229 163 S C 1.751 176.403 174.600 0.087 0.000 1.030 163 S CA 1.547 59.819 58.200 0.121 0.000 1.002 163 S CB -0.291 62.991 63.200 0.137 0.000 0.829 163 S HN 0.537 nan 8.310 nan 0.000 0.467 164 E N 1.145 121.385 120.200 0.067 0.000 2.110 164 E HA -0.074 4.278 4.350 0.003 0.000 0.193 164 E C 1.083 177.715 176.600 0.052 0.000 0.988 164 E CA 1.223 57.653 56.400 0.050 0.000 0.804 164 E CB -0.240 29.483 29.700 0.038 0.000 0.745 164 E HN 0.614 nan 8.360 nan 0.000 0.458 165 T N -0.195 114.395 114.554 0.060 0.000 2.888 165 T HA 0.154 4.506 4.350 0.003 0.000 0.284 165 T C 0.186 174.926 174.700 0.066 0.000 1.017 165 T CA -0.854 61.280 62.100 0.056 0.000 1.022 165 T CB 1.729 70.629 68.868 0.053 0.000 1.013 165 T HN -0.009 nan 8.240 nan 0.000 0.465 166 D N 1.939 122.372 120.400 0.055 0.000 2.342 166 D HA 0.047 4.689 4.640 0.003 0.000 0.221 166 D C 0.566 176.892 176.300 0.044 0.000 1.101 166 D CA -0.410 53.625 54.000 0.058 0.000 0.837 166 D CB -0.164 40.664 40.800 0.047 0.000 0.938 166 D HN 0.417 nan 8.370 nan 0.000 0.508 167 I N 1.808 122.403 120.570 0.042 0.000 2.813 167 I HA 0.157 4.329 4.170 0.003 0.000 0.287 167 I C 1.262 177.403 176.117 0.040 0.000 1.196 167 I CA -1.313 60.003 61.300 0.028 0.000 1.421 167 I CB -0.429 37.595 38.000 0.041 0.000 1.365 167 I HN -0.031 nan 8.210 nan 0.000 0.591 168 A N 6.383 129.196 122.820 -0.011 0.000 2.498 168 A HA 0.427 4.749 4.320 0.003 0.000 0.239 168 A C -0.069 177.583 177.584 0.114 0.000 1.068 168 A CA -0.241 51.777 52.037 -0.032 0.000 0.766 168 A CB 0.135 18.946 19.000 -0.314 0.000 1.003 168 A HN 0.506 nan 8.150 nan 0.000 0.497 169 V N 1.496 121.528 119.914 0.198 0.000 2.555 169 V HA 0.432 4.554 4.120 0.003 0.000 0.302 169 V C -0.753 175.619 176.094 0.462 0.000 1.038 169 V CA -0.479 62.004 62.300 0.305 0.000 0.887 169 V CB 1.528 33.484 31.823 0.222 0.000 0.991 169 V HN 0.940 nan 8.190 nan 0.000 0.434 170 W N 5.284 126.793 121.300 0.348 0.000 2.475 170 W HA 0.768 5.430 4.660 0.003 0.000 0.317 170 W C -1.473 175.196 176.519 0.250 0.000 1.046 170 W CA -0.492 57.029 57.345 0.294 0.000 1.215 170 W CB 1.636 31.171 29.460 0.126 0.000 1.335 170 W HN 0.327 nan 8.180 nan 0.000 0.471 171 L N 7.062 128.288 121.223 0.006 0.000 2.341 171 L HA 0.450 4.792 4.340 0.003 0.000 0.278 171 L C -0.633 176.239 176.870 0.005 0.000 1.005 171 L CA -1.637 53.250 54.840 0.078 0.000 0.818 171 L CB 0.466 42.506 42.059 -0.032 0.000 1.259 171 L HN 0.410 nan 8.230 nan 0.000 0.418 172 Y N 0.253 120.571 120.300 0.031 0.000 2.429 172 Y HA 0.994 5.545 4.550 0.003 0.000 0.342 172 Y C 0.376 176.296 175.900 0.034 0.000 1.004 172 Y CA -0.988 57.162 58.100 0.082 0.000 1.075 172 Y CB 2.153 40.797 38.460 0.307 0.000 1.214 172 Y HN 0.694 nan 8.280 nan 0.000 0.455 173 G N 0.363 109.229 108.800 0.111 0.000 2.430 173 G HA2 0.569 4.531 3.960 0.003 0.000 0.300 173 G HA3 0.569 4.531 3.960 0.003 0.000 0.300 173 G C -1.988 172.946 174.900 0.057 0.000 1.330 173 G CA -0.579 44.538 45.100 0.028 0.000 0.813 173 G HN 0.989 nan 8.290 nan 0.000 0.487 174 A N -0.279 122.560 122.820 0.032 0.000 2.281 174 A HA 0.938 5.260 4.320 0.003 0.000 0.329 174 A C -2.636 174.958 177.584 0.017 0.000 1.122 174 A CA -1.473 50.586 52.037 0.036 0.000 0.850 174 A CB 0.924 19.943 19.000 0.033 0.000 1.207 174 A HN 0.402 nan 8.150 nan 0.000 0.495 175 P HA 0.301 nan 4.420 nan 0.000 0.268 175 P C 0.898 178.196 177.300 -0.003 0.000 1.205 175 P CA 1.969 65.073 63.100 0.006 0.000 0.771 175 P CB 0.725 32.436 31.700 0.018 0.000 0.858 176 G N 0.975 109.764 108.800 -0.018 0.000 2.179 176 G HA2 -0.337 3.625 3.960 0.003 0.000 0.260 176 G HA3 -0.337 3.625 3.960 0.003 0.000 0.260 176 G C 1.164 176.050 174.900 -0.023 0.000 0.977 176 G CA 0.795 45.882 45.100 -0.021 0.000 0.641 176 G HN 0.725 nan 8.290 nan 0.000 0.533 177 T N -0.065 114.474 114.554 -0.026 0.000 2.833 177 T HA 0.430 4.782 4.350 0.003 0.000 0.269 177 T C 3.052 177.729 174.700 -0.038 0.000 1.054 177 T CA 2.604 64.687 62.100 -0.028 0.000 1.135 177 T CB -0.468 68.380 68.868 -0.034 0.000 0.869 177 T HN 2.326 nan 8.240 nan 0.000 0.466 178 G N 1.532 110.297 108.800 -0.059 0.000 2.273 178 G HA2 -0.239 3.722 3.960 0.003 0.000 0.280 178 G HA3 -0.239 3.722 3.960 0.003 0.000 0.280 178 G C 0.314 175.158 174.900 -0.094 0.000 1.047 178 G CA 0.499 45.549 45.100 -0.084 0.000 0.869 178 G HN 0.908 nan 8.290 nan 0.000 0.502 182 G N 1.379 110.000 108.800 -0.297 0.000 2.418 182 G HA2 0.050 4.012 3.960 0.003 0.000 0.217 182 G HA3 0.050 4.012 3.960 0.003 0.000 0.217 182 G C 1.687 176.597 174.900 0.016 0.000 1.158 182 G CA 1.437 46.488 45.100 -0.081 0.000 0.771 182 G HN 0.659 nan 8.290 nan 0.000 0.545 183 A N 0.668 123.499 122.820 0.017 0.000 1.902 183 A HA 0.007 4.329 4.320 0.003 0.000 0.217 183 A C 2.431 180.047 177.584 0.052 0.000 1.181 183 A CA 1.617 53.745 52.037 0.152 0.000 0.623 183 A CB -0.392 18.786 19.000 0.296 0.000 0.818 183 A HN 0.345 nan 8.150 nan 0.000 0.443 184 R N -1.762 118.571 120.500 -0.278 0.000 2.081 184 R HA -0.130 4.212 4.340 0.003 0.000 0.235 184 R C 2.021 178.230 176.300 -0.152 0.000 1.131 184 R CA 1.613 57.407 56.100 -0.512 0.000 0.960 184 R CB -0.443 29.527 30.300 -0.549 0.000 0.856 184 R HN 0.612 nan 8.270 nan 0.000 0.436 185 Y N 0.907 121.103 120.300 -0.174 0.000 2.224 185 Y HA -0.153 4.399 4.550 0.003 0.000 0.289 185 Y C 2.204 178.106 175.900 0.002 0.000 1.146 185 Y CA 0.666 58.701 58.100 -0.108 0.000 1.182 185 Y CB -0.679 37.869 38.460 0.147 0.000 0.983 185 Y HN 0.051 nan 8.280 nan 0.000 0.524 186 L N -1.086 120.283 121.223 0.244 0.000 2.027 186 L HA -0.250 4.092 4.340 0.003 0.000 0.206 186 L C 2.707 179.691 176.870 0.190 0.000 1.074 186 L CA 1.752 56.730 54.840 0.230 0.000 0.745 186 L CB -0.599 41.597 42.059 0.227 0.000 0.898 186 L HN 0.347 nan 8.230 nan 0.000 0.433 187 H N -0.492 118.626 119.070 0.080 0.000 2.363 187 H HA -0.133 4.425 4.556 0.003 0.000 0.301 187 H C 2.126 177.426 175.328 -0.048 0.000 1.074 187 H CA 1.375 57.467 56.048 0.072 0.000 1.354 187 H CB 0.281 30.155 29.762 0.187 0.000 1.397 187 H HN 0.385 nan 8.280 nan 0.000 0.516 188 Q N -0.321 119.277 119.800 -0.337 0.000 2.050 188 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 188 Q C 1.678 177.361 176.000 -0.527 0.000 0.980 188 Q CA 1.560 57.015 55.803 -0.580 0.000 0.840 188 Q CB 0.036 28.312 28.738 -0.771 0.000 0.898 188 Q HN 0.426 nan 8.270 nan 0.000 0.424 189 F N -0.522 119.383 119.950 -0.075 0.000 2.765 189 F HA 0.224 4.753 4.527 0.003 0.000 0.302 189 F C 1.304 177.076 175.800 -0.047 0.000 1.111 189 F CA -0.025 57.932 58.000 -0.070 0.000 1.359 189 F CB -0.362 38.595 39.000 -0.072 0.000 1.097 189 F HN -0.101 nan 8.300 nan 0.000 0.577 190 G N 0.671 109.509 108.800 0.063 0.000 2.606 190 G HA2 0.193 4.155 3.960 0.003 0.000 0.252 190 G HA3 0.193 4.155 3.960 0.003 0.000 0.252 190 G C 1.133 176.038 174.900 0.008 0.000 1.206 190 G CA -0.530 44.603 45.100 0.055 0.000 0.861 190 G HN 0.374 nan 8.290 nan 0.000 0.561 191 R N 0.075 120.595 120.500 0.033 0.000 2.152 191 R HA -0.050 4.292 4.340 0.003 0.000 0.232 191 R C 1.065 177.374 176.300 0.016 0.000 1.117 191 R CA 1.168 57.281 56.100 0.021 0.000 0.981 191 R CB -0.143 30.176 30.300 0.032 0.000 0.870 191 R HN 0.371 nan 8.270 nan 0.000 0.451 192 N N 0.893 119.618 118.700 0.042 0.000 2.449 192 N HA 0.087 4.829 4.740 0.003 0.000 0.191 192 N C 1.105 176.653 175.510 0.064 0.000 1.161 192 N CA 0.619 53.731 53.050 0.103 0.000 0.863 192 N CB 0.476 39.084 38.487 0.202 0.000 0.980 192 N HN 0.419 nan 8.380 nan 0.000 0.458 193 A N 0.456 123.173 122.820 -0.171 0.000 1.972 193 A HA -0.215 4.107 4.320 0.003 0.000 0.219 193 A C 2.333 179.850 177.584 -0.112 0.000 1.169 193 A CA 2.209 53.962 52.037 -0.473 0.000 0.635 193 A CB -0.833 17.953 19.000 -0.357 0.000 0.810 193 A HN 0.454 nan 8.150 nan 0.000 0.446 194 Q N -0.332 119.466 119.800 -0.003 0.000 2.124 194 Q HA 0.174 4.516 4.340 0.003 0.000 0.202 194 Q C 1.553 177.622 176.000 0.115 0.000 0.977 194 Q CA 1.412 57.242 55.803 0.046 0.000 0.850 194 Q CB -1.703 27.053 28.738 0.031 0.000 0.901 194 Q HN 1.000 nan 8.270 nan 0.000 0.429 195 G N 0.790 109.692 108.800 0.171 0.000 2.544 195 G HA2 0.362 4.324 3.960 0.003 0.000 0.242 195 G HA3 0.362 4.324 3.960 0.003 0.000 0.242 195 G C -0.519 174.538 174.900 0.262 0.000 1.247 195 G CA -0.313 44.900 45.100 0.188 0.000 0.840 195 G HN 0.384 nan 8.290 nan 0.000 0.578 196 E N -0.303 119.971 120.200 0.124 0.000 2.413 196 E HA 0.171 4.523 4.350 0.003 0.000 0.263 196 E C -0.118 176.437 176.600 -0.075 0.000 1.015 196 E CA -0.394 56.050 56.400 0.072 0.000 0.916 196 E CB 0.494 30.202 29.700 0.013 0.000 0.947 196 E HN 0.268 nan 8.360 nan 0.000 0.440 197 F N 3.416 123.158 119.950 -0.347 0.000 2.495 197 F HA 0.215 4.744 4.527 0.003 0.000 0.365 197 F C -0.483 175.143 175.800 -0.291 0.000 1.090 197 F CA -0.301 57.335 58.000 -0.606 0.000 1.235 197 F CB 0.442 39.166 39.000 -0.459 0.000 1.119 197 F HN 0.082 nan 8.300 nan 0.000 0.562 198 V N 8.117 127.505 119.914 -0.878 0.000 2.444 198 V HA 0.259 4.380 4.120 0.003 0.000 0.294 198 V C -1.386 174.254 176.094 -0.757 0.000 1.022 198 V CA -0.867 61.032 62.300 -0.668 0.000 0.850 198 V CB 1.259 32.804 31.823 -0.463 0.000 0.992 198 V HN 0.646 nan 8.190 nan 0.000 0.426 199 Y N 4.974 124.856 120.300 -0.697 0.000 2.361 199 Y HA 0.819 5.371 4.550 0.003 0.000 0.337 199 Y C -0.149 175.505 175.900 -0.410 0.000 0.965 199 Y CA -0.565 57.222 58.100 -0.522 0.000 1.091 199 Y CB 1.221 39.438 38.460 -0.405 0.000 1.182 199 Y HN 0.689 nan 8.280 nan 0.000 0.450 200 R N 3.910 123.786 120.500 -1.041 0.000 2.725 200 R HA 0.607 4.949 4.340 0.003 0.000 0.277 200 R C -1.500 174.227 176.300 -0.955 0.000 0.987 200 R CA -0.629 54.920 56.100 -0.919 0.000 0.901 200 R CB 1.356 31.193 30.300 -0.771 0.000 1.207 200 R HN 0.812 nan 8.270 nan 0.000 0.463 201 E N 2.933 122.732 120.200 -0.668 0.000 2.109 201 E HA 0.347 4.699 4.350 0.003 0.000 0.278 201 E C -0.646 175.808 176.600 -0.242 0.000 0.954 201 E CA -0.614 55.508 56.400 -0.464 0.000 0.779 201 E CB 1.038 30.562 29.700 -0.292 0.000 1.093 201 E HN 0.469 nan 8.360 nan 0.000 0.401 202 L N 4.049 125.128 121.223 -0.239 0.000 2.453 202 L HA 0.333 4.675 4.340 0.003 0.000 0.272 202 L C 0.441 177.201 176.870 -0.183 0.000 1.182 202 L CA 1.237 55.965 54.840 -0.187 0.000 0.858 202 L CB 0.300 42.196 42.059 -0.272 0.000 1.120 202 L HN 0.998 nan 8.230 nan 0.000 0.474 203 T N 3.420 118.075 114.554 0.169 0.000 2.868 203 T HA 0.537 4.889 4.350 0.003 0.000 0.306 203 T C -2.201 172.783 174.700 0.473 0.000 1.224 203 T CA -1.365 61.035 62.100 0.500 0.000 1.012 203 T CB 1.650 70.658 68.868 0.232 0.000 1.221 203 T HN 0.186 nan 8.240 nan 0.000 0.499 204 P HA 0.058 nan 4.420 nan 0.000 0.215 204 P C 1.552 178.898 177.300 0.076 0.000 1.157 204 P CA 1.878 65.017 63.100 0.065 0.000 0.863 204 P CB -0.090 31.577 31.700 -0.055 0.000 0.787 205 D N -0.761 119.683 120.400 0.073 0.000 2.117 205 D HA -0.218 4.424 4.640 0.003 0.000 0.197 205 D C 1.932 178.278 176.300 0.077 0.000 0.987 205 D CA 1.436 55.472 54.000 0.059 0.000 0.829 205 D CB -1.467 39.364 40.800 0.052 0.000 0.961 205 D HN 0.088 nan 8.370 nan 0.000 0.460 206 N N 0.160 118.930 118.700 0.117 0.000 2.166 206 N HA 0.124 4.866 4.740 0.003 0.000 0.186 206 N C 0.968 176.558 175.510 0.133 0.000 1.019 206 N CA 1.082 54.219 53.050 0.144 0.000 0.856 206 N CB -0.184 38.393 38.487 0.151 0.000 0.993 206 N HN 0.653 nan 8.380 nan 0.000 0.426 211 N N 1.296 119.879 118.700 -0.194 0.000 2.166 211 N HA -0.126 4.616 4.740 0.003 0.000 0.186 211 N C 1.458 176.923 175.510 -0.075 0.000 1.019 211 N CA 2.193 55.220 53.050 -0.038 0.000 0.856 211 N CB -0.224 38.282 38.487 0.032 0.000 0.993 211 N HN 0.667 nan 8.380 nan 0.000 0.426 212 D N -0.586 119.701 120.400 -0.188 0.000 2.144 212 D HA -0.133 4.509 4.640 0.003 0.000 0.199 212 D C 1.740 178.080 176.300 0.068 0.000 0.984 212 D CA 1.015 54.966 54.000 -0.082 0.000 0.834 212 D CB -0.728 40.004 40.800 -0.113 0.000 0.955 212 D HN 0.198 nan 8.370 nan 0.000 0.465 213 F N 0.258 120.155 119.950 -0.088 0.000 2.216 213 F HA 0.091 4.620 4.527 0.003 0.000 0.300 213 F C 2.437 178.098 175.800 -0.233 0.000 1.085 213 F CA -0.165 57.737 58.000 -0.162 0.000 1.326 213 F CB -0.848 38.035 39.000 -0.195 0.000 1.027 213 F HN 0.165 nan 8.300 nan 0.000 0.497 214 I N -0.055 120.496 120.570 -0.033 0.000 2.286 214 I HA -0.302 3.870 4.170 0.003 0.000 0.248 214 I C 2.576 178.700 176.117 0.012 0.000 1.115 214 I CA 1.227 62.441 61.300 -0.143 0.000 1.392 214 I CB -0.564 37.496 38.000 0.099 0.000 1.065 214 I HN 0.068 nan 8.210 nan 0.000 0.418 215 A N 0.739 123.591 122.820 0.053 0.000 1.902 215 A HA -0.153 4.169 4.320 0.003 0.000 0.217 215 A C 2.266 179.877 177.584 0.044 0.000 1.181 215 A CA 1.308 53.386 52.037 0.068 0.000 0.623 215 A CB -0.781 18.253 19.000 0.056 0.000 0.818 215 A HN 0.385 nan 8.150 nan 0.000 0.443 216 L N -0.960 120.270 121.223 0.012 0.000 2.046 216 L HA -0.188 4.154 4.340 0.003 0.000 0.208 216 L C 3.000 179.844 176.870 -0.042 0.000 1.077 216 L CA 1.285 56.115 54.840 -0.016 0.000 0.747 216 L CB -0.753 41.280 42.059 -0.043 0.000 0.896 216 L HN 0.450 nan 8.230 nan 0.000 0.432 217 A N -0.333 122.423 122.820 -0.106 0.000 2.014 217 A HA -0.218 4.104 4.320 0.003 0.000 0.218 217 A C 2.160 179.806 177.584 0.104 0.000 1.163 217 A CA 1.238 53.196 52.037 -0.132 0.000 0.652 217 A CB -0.378 18.328 19.000 -0.490 0.000 0.808 217 A HN 0.420 nan 8.150 nan 0.000 0.449 218 Q N 0.543 120.448 119.800 0.176 0.000 2.165 218 Q HA -0.209 4.133 4.340 0.003 0.000 0.215 218 Q C 1.784 177.878 176.000 0.157 0.000 1.010 218 Q CA 2.959 58.897 55.803 0.225 0.000 0.896 218 Q CB -1.260 27.562 28.738 0.139 0.000 0.956 218 Q HN 0.476 nan 8.270 nan 0.000 0.413 219 G N -0.970 107.895 108.800 0.109 0.000 2.464 219 G HA2 0.085 4.046 3.960 0.003 0.000 0.214 219 G HA3 0.085 4.046 3.960 0.003 0.000 0.214 219 G C 0.946 175.934 174.900 0.146 0.000 1.218 219 G CA 0.641 45.803 45.100 0.104 0.000 0.794 219 G HN 0.626 nan 8.290 nan 0.000 0.542 220 G N -0.899 107.983 108.800 0.136 0.000 3.286 220 G HA2 0.451 4.413 3.960 0.003 0.000 0.173 220 G HA3 0.451 4.413 3.960 0.003 0.000 0.173 220 G C -0.317 174.677 174.900 0.157 0.000 1.704 220 G CA 0.652 45.865 45.100 0.190 0.000 1.041 220 G HN 0.416 nan 8.290 nan 0.000 0.561 221 T N 0.091 114.642 114.554 -0.006 0.000 2.907 221 T HA 0.492 4.844 4.350 0.003 0.000 0.292 221 T C -1.365 173.216 174.700 -0.198 0.000 1.043 221 T CA -0.396 61.718 62.100 0.022 0.000 1.003 221 T CB 2.132 71.058 68.868 0.096 0.000 1.084 221 T HN 0.307 nan 8.240 nan 0.000 0.483 222 L N 3.438 124.553 121.223 -0.181 0.000 2.265 222 L HA 0.666 5.007 4.340 0.003 0.000 0.289 222 L C -1.088 175.640 176.870 -0.237 0.000 1.033 222 L CA -0.733 53.876 54.840 -0.384 0.000 0.814 222 L CB 0.566 42.181 42.059 -0.740 0.000 1.203 222 L HN 0.471 nan 8.230 nan 0.000 0.423 223 V N 6.727 126.457 119.914 -0.307 0.000 2.448 223 V HA 0.592 4.714 4.120 0.003 0.000 0.295 223 V C -0.147 175.798 176.094 -0.249 0.000 1.025 223 V CA -0.571 61.612 62.300 -0.194 0.000 0.859 223 V CB 1.491 33.224 31.823 -0.151 0.000 0.988 223 V HN 0.656 nan 8.190 nan 0.000 0.431 224 L N 3.686 124.808 121.223 -0.170 0.000 2.371 224 L HA 0.949 5.291 4.340 0.003 0.000 0.262 224 L C -0.150 176.606 176.870 -0.190 0.000 1.006 224 L CA -0.542 54.166 54.840 -0.220 0.000 0.818 224 L CB 2.423 44.425 42.059 -0.094 0.000 1.354 224 L HN 0.729 nan 8.230 nan 0.000 0.415 225 S N -1.378 114.158 115.700 -0.273 0.000 2.564 225 S HA 0.646 5.118 4.470 0.003 0.000 0.274 225 S C -0.608 173.847 174.600 -0.241 0.000 1.124 225 S CA -0.616 57.410 58.200 -0.290 0.000 0.869 225 S CB 1.347 64.264 63.200 -0.470 0.000 1.105 225 S HN 0.794 nan 8.310 nan 0.000 0.472 226 H N -1.041 117.997 119.070 -0.053 0.000 2.819 226 H HA -0.050 4.507 4.556 0.003 0.000 0.315 226 H C -2.447 172.754 175.328 -0.212 0.000 1.242 226 H CA 0.836 56.795 56.048 -0.149 0.000 1.157 226 H CB -2.668 26.900 29.762 -0.323 0.000 1.451 226 H HN 0.516 nan 8.280 nan 0.000 0.430 227 P HA -0.146 nan 4.420 nan 0.000 0.222 227 P C 1.644 179.051 177.300 0.178 0.000 1.147 227 P CA 1.570 64.766 63.100 0.159 0.000 0.790 227 P CB 0.341 32.210 31.700 0.281 0.000 0.780 228 E N -0.137 120.194 120.200 0.218 0.000 2.049 228 E HA -0.267 4.085 4.350 0.003 0.000 0.198 228 E C 1.781 178.549 176.600 0.279 0.000 1.007 228 E CA 1.647 58.188 56.400 0.236 0.000 0.809 228 E CB -1.838 28.017 29.700 0.258 0.000 0.749 228 E HN 0.505 nan 8.360 nan 0.000 0.450 229 H N 1.590 120.715 119.070 0.091 0.000 2.400 229 H HA -0.105 4.453 4.556 0.003 0.000 0.295 229 H C 1.547 176.917 175.328 0.070 0.000 1.118 229 H CA 0.623 56.714 56.048 0.072 0.000 1.256 229 H CB -0.733 29.076 29.762 0.078 0.000 1.365 229 H HN 0.204 nan 8.280 nan 0.000 0.502 230 L N 1.683 123.037 121.223 0.218 0.000 2.483 230 L HA 0.080 4.422 4.340 0.003 0.000 0.276 230 L C 1.046 177.996 176.870 0.132 0.000 1.213 230 L CA 0.366 55.299 54.840 0.156 0.000 0.843 230 L CB -0.267 41.885 42.059 0.154 0.000 1.107 230 L HN 0.151 nan 8.230 nan 0.000 0.487 231 T N 1.711 116.329 114.554 0.106 0.000 2.802 231 T HA 0.430 4.782 4.350 0.003 0.000 0.305 231 T C 1.929 176.690 174.700 0.102 0.000 1.053 231 T CA 0.566 62.716 62.100 0.084 0.000 1.058 231 T CB 0.715 69.620 68.868 0.062 0.000 0.988 231 T HN 1.143 nan 8.240 nan 0.000 0.539 232 R N 1.054 121.602 120.500 0.080 0.000 2.105 232 R HA -0.043 4.299 4.340 0.003 0.000 0.239 232 R C 2.500 178.876 176.300 0.126 0.000 1.135 232 R CA 2.474 58.626 56.100 0.086 0.000 0.967 232 R CB -1.994 28.328 30.300 0.038 0.000 0.861 232 R HN 0.902 nan 8.270 nan 0.000 0.442 233 E N 0.970 121.234 120.200 0.107 0.000 2.077 233 E HA -0.242 4.110 4.350 0.003 0.000 0.193 233 E C 2.095 178.817 176.600 0.203 0.000 0.989 233 E CA 1.400 57.890 56.400 0.150 0.000 0.800 233 E CB -0.559 29.186 29.700 0.075 0.000 0.746 233 E HN 0.861 nan 8.360 nan 0.000 0.452 234 Q N -0.520 119.378 119.800 0.163 0.000 2.084 234 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 234 Q C 2.619 178.757 176.000 0.230 0.000 0.978 234 Q CA 1.674 57.592 55.803 0.192 0.000 0.844 234 Q CB -0.100 28.723 28.738 0.143 0.000 0.898 234 Q HN 0.686 nan 8.270 nan 0.000 0.426 235 Q N -0.590 119.342 119.800 0.219 0.000 2.084 235 Q HA -0.206 4.136 4.340 0.003 0.000 0.202 235 Q C 1.819 177.986 176.000 0.278 0.000 0.978 235 Q CA 1.252 57.198 55.803 0.238 0.000 0.844 235 Q CB -0.221 28.652 28.738 0.225 0.000 0.898 235 Q HN 0.378 nan 8.270 nan 0.000 0.426 236 Y N 0.693 121.080 120.300 0.145 0.000 2.224 236 Y HA -0.254 4.298 4.550 0.003 0.000 0.289 236 Y C 2.120 178.126 175.900 0.176 0.000 1.146 236 Y CA 1.649 59.830 58.100 0.135 0.000 1.182 236 Y CB -0.401 38.119 38.460 0.099 0.000 0.983 236 Y HN 0.258 nan 8.280 nan 0.000 0.524 237 H N -0.736 118.383 119.070 0.082 0.000 2.353 237 H HA -0.159 4.399 4.556 0.003 0.000 0.300 237 H C 2.038 177.360 175.328 -0.010 0.000 1.090 237 H CA 1.518 57.570 56.048 0.006 0.000 1.327 237 H CB -0.029 29.770 29.762 0.062 0.000 1.383 237 H HN 0.335 nan 8.280 nan 0.000 0.508 238 L N -0.051 121.223 121.223 0.085 0.000 2.046 238 L HA -0.172 4.170 4.340 0.003 0.000 0.208 238 L C 2.689 179.535 176.870 -0.039 0.000 1.077 238 L CA 0.777 55.636 54.840 0.032 0.000 0.747 238 L CB -0.383 41.741 42.059 0.108 0.000 0.896 238 L HN 0.136 nan 8.230 nan 0.000 0.432 239 V N -0.246 119.649 119.914 -0.032 0.000 2.295 239 V HA -0.329 3.793 4.120 0.003 0.000 0.246 239 V C 3.122 179.095 176.094 -0.202 0.000 1.049 239 V CA 2.336 64.585 62.300 -0.086 0.000 1.024 239 V CB -1.292 30.521 31.823 -0.016 0.000 0.648 239 V HN 0.617 nan 8.190 nan 0.000 0.447 240 Q N -0.151 119.451 119.800 -0.329 0.000 2.050 240 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 240 Q C 2.166 178.063 176.000 -0.171 0.000 0.980 240 Q CA 2.194 57.823 55.803 -0.291 0.000 0.840 240 Q CB -0.804 27.752 28.738 -0.304 0.000 0.898 240 Q HN 0.696 nan 8.270 nan 0.000 0.424 241 L N -0.309 120.817 121.223 -0.161 0.000 2.046 241 L HA -0.205 4.137 4.340 0.003 0.000 0.208 241 L C 2.894 179.609 176.870 -0.258 0.000 1.077 241 L CA 1.535 56.246 54.840 -0.214 0.000 0.747 241 L CB -0.398 41.494 42.059 -0.277 0.000 0.896 241 L HN 0.400 nan 8.230 nan 0.000 0.432 242 Q N 0.079 119.746 119.800 -0.223 0.000 2.124 242 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 242 Q C 2.404 178.310 176.000 -0.157 0.000 0.977 242 Q CA 1.572 57.252 55.803 -0.204 0.000 0.850 242 Q CB -0.298 28.344 28.738 -0.160 0.000 0.901 242 Q HN 0.274 nan 8.270 nan 0.000 0.429 243 S N 0.500 116.118 115.700 -0.137 0.000 2.419 243 S HA -0.101 4.371 4.470 0.003 0.000 0.233 243 S C 0.284 174.819 174.600 -0.107 0.000 1.016 243 S CA 0.387 58.523 58.200 -0.107 0.000 0.974 243 S CB -0.141 62.997 63.200 -0.104 0.000 0.786 243 S HN 0.509 nan 8.310 nan 0.000 0.492 244 Q N 0.439 120.166 119.800 -0.123 0.000 2.474 244 Q HA 0.309 4.651 4.340 0.003 0.000 0.256 244 Q C 1.567 177.484 176.000 -0.138 0.000 1.048 244 Q CA 0.472 56.207 55.803 -0.115 0.000 0.922 244 Q CB 0.149 28.825 28.738 -0.104 0.000 1.288 244 Q HN 0.391 nan 8.270 nan 0.000 0.484 245 E N 1.846 121.936 120.200 -0.183 0.000 2.077 245 E HA -0.131 4.221 4.350 0.003 0.000 0.193 245 E C -0.155 176.207 176.600 -0.397 0.000 0.989 245 E CA 1.765 57.979 56.400 -0.311 0.000 0.800 245 E CB -0.577 28.869 29.700 -0.424 0.000 0.746 245 E HN 0.710 nan 8.360 nan 0.000 0.452 246 H N -0.999 118.035 119.070 -0.061 0.000 2.481 246 H HA 0.547 5.105 4.556 0.003 0.000 0.333 246 H C -0.445 174.818 175.328 -0.108 0.000 1.066 246 H CA -0.887 55.121 56.048 -0.066 0.000 1.209 246 H CB 1.596 31.329 29.762 -0.049 0.000 1.445 246 H HN 0.150 nan 8.280 nan 0.000 0.488 247 R N 3.700 124.189 120.500 -0.019 0.000 2.297 247 R HA 0.126 4.468 4.340 0.003 0.000 0.308 247 R C -1.622 174.575 176.300 -0.172 0.000 1.029 247 R CA -1.704 54.298 56.100 -0.163 0.000 0.929 247 R CB 0.872 31.059 30.300 -0.187 0.000 1.046 247 R HN 0.543 nan 8.270 nan 0.000 0.461 248 P HA -0.112 nan 4.420 nan 0.000 0.216 248 P C -0.429 176.829 177.300 -0.070 0.000 1.153 248 P CA 1.187 64.177 63.100 -0.184 0.000 0.848 248 P CB 0.172 31.737 31.700 -0.224 0.000 0.787 249 F N -2.827 117.119 119.950 -0.006 0.000 2.588 249 F HA 0.608 5.137 4.527 0.003 0.000 0.310 249 F C -0.026 175.770 175.800 -0.005 0.000 1.082 249 F CA -2.538 55.461 58.000 -0.001 0.000 0.929 249 F CB 0.820 39.806 39.000 -0.024 0.000 1.254 249 F HN -0.364 nan 8.300 nan 0.000 0.455 250 R N 2.079 122.736 120.500 0.262 0.000 2.590 250 R HA 0.486 4.828 4.340 0.003 0.000 0.274 250 R C -1.428 175.027 176.300 0.258 0.000 1.061 250 R CA -0.464 55.749 56.100 0.187 0.000 1.081 250 R CB 0.672 31.075 30.300 0.172 0.000 0.984 250 R HN 0.809 nan 8.270 nan 0.000 0.448 251 L N 6.492 127.805 121.223 0.150 0.000 2.287 251 L HA 0.455 4.797 4.340 0.003 0.000 0.287 251 L C -0.914 175.989 176.870 0.055 0.000 1.022 251 L CA -0.462 54.442 54.840 0.106 0.000 0.814 251 L CB 1.276 43.331 42.059 -0.007 0.000 1.217 251 L HN 0.612 nan 8.230 nan 0.000 0.420 252 I N 4.031 124.642 120.570 0.069 0.000 2.433 252 I HA 0.491 4.663 4.170 0.003 0.000 0.292 252 I C 0.384 176.549 176.117 0.080 0.000 1.001 252 I CA -0.631 60.727 61.300 0.097 0.000 1.119 252 I CB 1.992 40.040 38.000 0.081 0.000 1.289 252 I HN 0.688 nan 8.210 nan 0.000 0.438 253 G N 6.645 115.491 108.800 0.076 0.000 2.417 253 G HA2 0.709 4.671 3.960 0.003 0.000 0.320 253 G HA3 0.709 4.671 3.960 0.003 0.000 0.320 253 G C -1.015 173.379 174.900 -0.844 0.000 1.204 253 G CA -0.370 44.539 45.100 -0.318 0.000 0.923 253 G HN 0.493 nan 8.290 nan 0.000 0.466 254 I N 1.932 122.085 120.570 -0.695 0.000 2.362 254 I HA 0.660 4.832 4.170 0.003 0.000 0.289 254 I C 0.477 176.160 176.117 -0.725 0.000 0.994 254 I CA -0.203 60.734 61.300 -0.605 0.000 1.158 254 I CB 2.045 39.926 38.000 -0.198 0.000 1.315 254 I HN 0.627 nan 8.210 nan 0.000 0.451 255 G N 3.321 111.653 108.800 -0.781 0.000 2.720 255 G HA2 0.275 4.236 3.960 0.003 0.000 0.295 255 G HA3 0.275 4.236 3.960 0.003 0.000 0.295 255 G C -0.728 174.247 174.900 0.125 0.000 1.437 255 G CA -0.440 44.520 45.100 -0.232 0.000 0.886 255 G HN 0.590 nan 8.290 nan 0.000 0.509 256 D N -0.597 119.930 120.400 0.212 0.000 2.317 256 D HA 0.128 4.769 4.640 0.003 0.000 0.211 256 D C 1.393 177.869 176.300 0.294 0.000 0.966 256 D CA 1.387 55.515 54.000 0.214 0.000 0.876 256 D CB 0.543 41.438 40.800 0.157 0.000 0.927 256 D HN 0.472 nan 8.370 nan 0.000 0.519 257 T N -1.161 113.601 114.554 0.347 0.000 2.916 257 T HA 0.449 4.801 4.350 0.003 0.000 0.292 257 T C -0.078 174.684 174.700 0.103 0.000 1.055 257 T CA -0.919 61.315 62.100 0.223 0.000 1.009 257 T CB 1.533 70.458 68.868 0.094 0.000 1.118 257 T HN -0.008 nan 8.240 nan 0.000 0.497 258 S N 2.958 118.458 115.700 -0.334 0.000 2.573 258 S HA 0.130 4.602 4.470 0.003 0.000 0.277 258 S C 1.389 175.557 174.600 -0.721 0.000 1.346 258 S CA -0.651 57.068 58.200 -0.801 0.000 1.034 258 S CB 0.464 63.225 63.200 -0.731 0.000 0.879 258 S HN 0.719 nan 8.310 nan 0.000 0.528 259 L N 4.003 124.626 121.223 -1.000 0.000 2.046 259 L HA -0.049 4.292 4.340 0.003 0.000 0.208 259 L C 2.371 178.847 176.870 -0.657 0.000 1.077 259 L CA 1.895 56.038 54.840 -1.161 0.000 0.747 259 L CB -1.248 40.103 42.059 -1.181 0.000 0.896 259 L HN 0.788 nan 8.230 nan 0.000 0.432 260 V N -0.923 118.702 119.914 -0.481 0.000 2.295 260 V HA -0.195 3.927 4.120 0.003 0.000 0.246 260 V C 2.837 178.724 176.094 -0.346 0.000 1.049 260 V CA 1.896 63.932 62.300 -0.439 0.000 1.024 260 V CB -2.202 29.433 31.823 -0.313 0.000 0.648 260 V HN 0.546 nan 8.190 nan 0.000 0.447 261 E N 0.186 120.206 120.200 -0.301 0.000 2.333 261 E HA -0.155 4.197 4.350 0.003 0.000 0.200 261 E C 2.054 178.542 176.600 -0.187 0.000 1.010 261 E CA 1.836 58.112 56.400 -0.206 0.000 0.841 261 E CB -0.410 29.191 29.700 -0.165 0.000 0.757 261 E HN 0.684 nan 8.360 nan 0.000 0.508 262 L N -1.974 119.096 121.223 -0.256 0.000 2.642 262 L HA 0.475 4.817 4.340 0.003 0.000 0.233 262 L C 2.654 179.399 176.870 -0.208 0.000 1.077 262 L CA 1.026 55.751 54.840 -0.192 0.000 0.879 262 L CB 0.113 42.066 42.059 -0.176 0.000 1.151 262 L HN 0.322 nan 8.230 nan 0.000 0.495 263 A N 0.462 123.098 122.820 -0.307 0.000 2.139 263 A HA -0.156 4.166 4.320 0.003 0.000 0.221 263 A C 2.192 179.649 177.584 -0.211 0.000 1.159 263 A CA 1.706 53.555 52.037 -0.313 0.000 0.662 263 A CB -0.517 18.176 19.000 -0.511 0.000 0.796 263 A HN 0.582 nan 8.150 nan 0.000 0.463 264 A N -0.506 122.209 122.820 -0.176 0.000 1.838 264 A HA 0.329 4.651 4.320 0.003 0.000 0.215 264 A C 2.512 180.045 177.584 -0.085 0.000 1.273 264 A CA 1.890 53.854 52.037 -0.121 0.000 0.602 264 A CB -1.460 17.475 19.000 -0.108 0.000 0.934 264 A HN 0.832 nan 8.150 nan 0.000 0.461 265 S N 0.057 115.715 115.700 -0.071 0.000 2.557 265 S HA 0.010 4.482 4.470 0.003 0.000 0.225 265 S C 1.419 175.998 174.600 -0.035 0.000 1.092 265 S CA 1.746 59.919 58.200 -0.044 0.000 1.310 265 S CB -1.886 61.294 63.200 -0.033 0.000 1.147 265 S HN 1.476 nan 8.310 nan 0.000 0.402 266 N N 0.253 118.941 118.700 -0.021 0.000 2.293 266 N HA 0.397 5.139 4.740 0.003 0.000 0.253 266 N C 0.086 175.589 175.510 -0.011 0.000 1.248 266 N CA 0.715 53.769 53.050 0.006 0.000 0.845 266 N CB -1.200 37.312 38.487 0.042 0.000 1.073 266 N HN 1.244 nan 8.380 nan 0.000 0.464 267 H N 0.419 119.496 119.070 0.011 0.000 2.911 267 H HA 0.584 5.142 4.556 0.003 0.000 0.273 267 H C -0.491 174.853 175.328 0.027 0.000 1.157 267 H CA -0.399 55.652 56.048 0.005 0.000 1.402 267 H CB 0.123 29.892 29.762 0.011 0.000 1.463 267 H HN 0.739 nan 8.280 nan 0.000 0.475 268 I N 4.609 125.180 120.570 0.002 0.000 2.378 268 I HA 0.213 4.385 4.170 0.003 0.000 0.291 268 I C 0.818 176.963 176.117 0.048 0.000 0.992 268 I CA -1.113 60.209 61.300 0.036 0.000 1.154 268 I CB 1.577 39.575 38.000 -0.002 0.000 1.315 268 I HN 0.823 nan 8.210 nan 0.000 0.448 269 I N 4.013 124.643 120.570 0.100 0.000 2.815 269 I HA 0.159 4.331 4.170 0.003 0.000 0.291 269 I C 1.204 177.420 176.117 0.165 0.000 1.209 269 I CA -0.093 61.276 61.300 0.116 0.000 1.431 269 I CB 0.908 38.995 38.000 0.146 0.000 1.351 269 I HN 0.727 nan 8.210 nan 0.000 0.585 270 A N 3.660 126.583 122.820 0.172 0.000 1.972 270 A HA -0.096 4.226 4.320 0.003 0.000 0.219 270 A C 2.255 180.088 177.584 0.415 0.000 1.169 270 A CA 1.816 54.026 52.037 0.289 0.000 0.635 270 A CB -1.131 18.059 19.000 0.316 0.000 0.810 270 A HN 1.004 nan 8.150 nan 0.000 0.446 271 E N -0.479 119.915 120.200 0.324 0.000 2.267 271 E HA -0.086 4.266 4.350 0.003 0.000 0.197 271 E C 1.859 178.657 176.600 0.330 0.000 0.998 271 E CA 1.654 58.254 56.400 0.334 0.000 0.830 271 E CB -0.666 29.245 29.700 0.351 0.000 0.751 271 E HN 0.669 nan 8.360 nan 0.000 0.491 272 L N -1.510 119.911 121.223 0.329 0.000 2.189 272 L HA 0.135 4.477 4.340 0.003 0.000 0.199 272 L C 2.446 179.571 176.870 0.426 0.000 1.074 272 L CA 1.717 56.765 54.840 0.346 0.000 0.783 272 L CB -0.605 41.660 42.059 0.343 0.000 0.955 272 L HN 0.395 nan 8.230 nan 0.000 0.460 273 Y N 0.171 120.566 120.300 0.158 0.000 2.096 273 Y HA -0.385 4.167 4.550 0.003 0.000 0.276 273 Y C 1.910 177.801 175.900 -0.014 0.000 1.209 273 Y CA 2.319 60.358 58.100 -0.101 0.000 1.137 273 Y CB -1.034 37.230 38.460 -0.328 0.000 0.956 273 Y HN 0.355 nan 8.280 nan 0.000 0.506 274 Y N -1.256 118.954 120.300 -0.150 0.000 2.578 274 Y HA -0.029 4.523 4.550 0.003 0.000 0.297 274 Y C 2.558 178.432 175.900 -0.043 0.000 1.176 274 Y CA 0.532 58.479 58.100 -0.254 0.000 1.315 274 Y CB -0.729 37.688 38.460 -0.071 0.000 1.031 274 Y HN 0.263 nan 8.280 nan 0.000 0.524 275 C N -0.223 119.208 119.300 0.219 0.000 2.432 275 C HA -0.075 4.387 4.460 0.003 0.000 0.280 275 C C 1.049 176.096 174.990 0.095 0.000 1.353 275 C CA 0.891 59.950 59.018 0.068 0.000 1.766 275 C CB -1.356 26.302 27.740 -0.137 0.000 1.924 275 C HN 0.521 nan 8.230 nan 0.000 0.509 276 F N -0.957 118.930 119.950 -0.106 0.000 2.627 276 F HA 0.637 5.166 4.527 0.003 0.000 0.344 276 F C 0.173 175.789 175.800 -0.305 0.000 1.505 276 F CA -0.968 56.981 58.000 -0.086 0.000 1.111 276 F CB -0.432 38.620 39.000 0.087 0.000 1.585 276 F HN -0.017 nan 8.300 nan 0.000 0.582 280 Q N 0.272 120.216 119.800 0.240 0.000 2.271 280 Q HA 0.964 5.306 4.340 0.003 0.000 0.258 280 Q C -0.059 176.244 176.000 0.506 0.000 0.936 280 Q CA -0.252 55.795 55.803 0.407 0.000 0.909 280 Q CB 1.047 29.896 28.738 0.186 0.000 1.253 280 Q HN 2.170 nan 8.270 nan 0.000 0.440 281 I N 0.357 121.203 120.570 0.460 0.000 2.466 281 I HA 0.906 5.077 4.170 0.003 0.000 0.289 281 I C 0.451 176.261 176.117 -0.512 0.000 1.026 281 I CA -1.021 60.281 61.300 0.004 0.000 1.078 281 I CB 0.867 38.842 38.000 -0.041 0.000 1.249 281 I HN 1.374 nan 8.210 nan 0.000 0.429 282 A N 4.548 126.975 122.820 -0.656 0.000 2.491 282 A HA 0.545 4.867 4.320 0.003 0.000 0.261 282 A C 0.493 177.674 177.584 -0.671 0.000 1.101 282 A CA -0.034 51.570 52.037 -0.721 0.000 0.772 282 A CB -0.651 18.094 19.000 -0.426 0.000 1.043 282 A HN 1.316 nan 8.150 nan 0.000 0.501 283 C N 0.000 119.013 119.300 -0.479 0.000 2.653 283 C HA 0.000 4.462 4.460 0.003 0.000 0.325 283 C CA 0.000 58.863 59.018 -0.259 0.000 1.963 283 C CB 0.000 27.702 27.740 -0.063 0.000 2.134 283 C HN 0.000 nan 8.230 nan 0.000 0.568