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 2qkk_1_E DATA FIRST_RESID 135 DATA SEQUENCE HMGDFVVVYT DGCCSSNGRR RPRAGIGVYW GPGHPLNVGI RLPGRQTNQR DATA SEQUENCE AEIHAACKAI EQAKTQNINK LVLYTNSMFT INGITNWVQG WKKNGWKTSA DATA SEQUENCE GKEVINKEDF VALERLTQGM DIQWMHVPGH SGFIGNEEAD RLAREGAKQ 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 135 H HA 0.000 nan 4.556 nan 0.000 0.296 135 H C 0.000 175.394 175.328 0.110 0.000 0.993 135 H CA 0.000 56.127 56.048 0.131 0.000 1.023 135 H CB 0.000 29.838 29.762 0.127 0.000 1.292 136 M N 0.829 120.495 119.600 0.109 0.000 2.253 136 M HA 0.820 5.299 4.480 -0.000 0.000 0.314 136 M C 1.462 177.792 176.300 0.051 0.000 1.019 136 M CA -0.426 54.917 55.300 0.071 0.000 0.932 136 M CB 0.509 33.137 32.600 0.046 0.000 1.606 136 M HN 2.571 nan 8.290 nan 0.000 0.430 137 G N 1.949 110.772 108.800 0.039 0.000 2.164 137 G HA2 0.098 4.057 3.960 -0.000 0.000 0.212 137 G HA3 0.098 4.057 3.960 -0.000 0.000 0.212 137 G C 0.218 175.194 174.900 0.127 0.000 1.031 137 G CA 0.714 45.812 45.100 -0.003 0.000 0.730 137 G HN 2.369 nan 8.290 nan 0.000 0.501 138 D N -3.021 117.483 120.400 0.173 0.000 2.946 138 D HA -0.196 4.444 4.640 -0.000 0.000 0.202 138 D C 0.177 176.681 176.300 0.339 0.000 1.068 138 D CA 1.759 55.891 54.000 0.220 0.000 1.011 138 D CB -1.326 39.602 40.800 0.214 0.000 1.105 138 D HN 0.596 nan 8.370 nan 0.000 0.425 139 F N 0.100 120.058 119.950 0.013 0.000 2.420 139 F HA 0.473 5.000 4.527 -0.000 0.000 0.342 139 F C 0.478 176.298 175.800 0.033 0.000 1.113 139 F CA -1.207 56.798 58.000 0.009 0.000 1.059 139 F CB 1.723 40.717 39.000 -0.009 0.000 1.128 139 F HN -0.174 nan 8.300 nan 0.000 0.475 140 V N 6.404 126.416 119.914 0.163 0.000 2.348 140 V HA 0.447 4.567 4.120 -0.000 0.000 0.270 140 V C -0.562 175.628 176.094 0.160 0.000 1.037 140 V CA -0.488 61.916 62.300 0.174 0.000 0.872 140 V CB 0.843 32.779 31.823 0.188 0.000 1.002 140 V HN 0.479 nan 8.190 nan 0.000 0.464 141 V N 7.229 127.235 119.914 0.152 0.000 2.637 141 V HA 0.364 4.483 4.120 -0.000 0.000 0.296 141 V C 0.335 176.427 176.094 -0.004 0.000 1.046 141 V CA 0.444 62.797 62.300 0.088 0.000 1.066 141 V CB 1.213 33.103 31.823 0.112 0.000 0.968 141 V HN 0.778 nan 8.190 nan 0.000 0.483 142 V N 5.537 125.334 119.914 -0.195 0.000 3.159 142 V HA 0.643 4.762 4.120 -0.000 0.000 0.308 142 V C -1.876 174.016 176.094 -0.337 0.000 1.190 142 V CA -0.638 61.418 62.300 -0.406 0.000 1.037 142 V CB 2.741 33.955 31.823 -1.016 0.000 1.060 142 V HN 0.753 nan 8.190 nan 0.000 0.437 143 Y N 2.047 122.192 120.300 -0.260 0.000 2.391 143 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 143 Y C 0.484 176.326 175.900 -0.096 0.000 0.965 143 Y CA -0.441 57.608 58.100 -0.085 0.000 1.067 143 Y CB 2.458 40.911 38.460 -0.013 0.000 1.199 143 Y HN 0.773 nan 8.280 nan 0.000 0.450 144 T N -1.347 113.261 114.554 0.090 0.000 2.940 144 T HA 0.766 5.115 4.350 -0.000 0.000 0.288 144 T C -1.395 173.384 174.700 0.132 0.000 1.045 144 T CA -0.711 61.436 62.100 0.078 0.000 1.018 144 T CB 2.508 71.416 68.868 0.066 0.000 1.151 144 T HN 0.531 nan 8.240 nan 0.000 0.529 145 D N -1.523 118.948 120.400 0.118 0.000 2.738 145 D HA 0.468 5.107 4.640 -0.000 0.000 0.229 145 D C -0.683 175.678 176.300 0.101 0.000 1.200 145 D CA -0.193 53.879 54.000 0.119 0.000 0.746 145 D CB 1.433 42.305 40.800 0.120 0.000 1.597 145 D HN 1.020 nan 8.370 nan 0.000 0.471 146 G N 0.193 109.049 108.800 0.094 0.000 2.511 146 G HA2 0.720 4.679 3.960 -0.000 0.000 0.318 146 G HA3 0.720 4.679 3.960 -0.000 0.000 0.318 146 G C -0.476 174.458 174.900 0.056 0.000 1.210 146 G CA -0.368 44.778 45.100 0.076 0.000 0.969 146 G HN 1.050 nan 8.290 nan 0.000 0.484 147 C N -1.280 118.044 119.300 0.041 0.000 2.985 147 C HA 0.804 5.264 4.460 -0.000 0.000 0.314 147 C C -0.747 174.252 174.990 0.014 0.000 1.215 147 C CA -1.180 57.853 59.018 0.025 0.000 1.414 147 C CB 0.975 28.730 27.740 0.026 0.000 1.842 147 C HN 1.035 nan 8.230 nan 0.000 0.477 148 C N 4.856 124.159 119.300 0.005 0.000 2.919 148 C HA 0.698 5.157 4.460 -0.000 0.000 0.337 148 C C 0.400 175.388 174.990 -0.004 0.000 1.039 148 C CA 0.127 59.144 59.018 -0.002 0.000 1.373 148 C CB -0.217 27.517 27.740 -0.010 0.000 1.843 148 C HN 1.351 nan 8.230 nan 0.000 0.493 149 S N 3.748 119.448 115.700 -0.001 0.000 2.560 149 S HA 0.343 4.813 4.470 -0.000 0.000 0.284 149 S C 0.628 175.225 174.600 -0.005 0.000 1.327 149 S CA 0.492 58.691 58.200 -0.002 0.000 1.055 149 S CB 0.814 64.015 63.200 0.001 0.000 0.868 149 S HN 1.505 nan 8.310 nan 0.000 0.506 150 S N 0.814 116.510 115.700 -0.006 0.000 3.628 150 S HA -0.200 4.270 4.470 -0.000 0.000 0.373 150 S C 0.076 174.670 174.600 -0.011 0.000 0.968 150 S CA 0.690 58.885 58.200 -0.007 0.000 1.215 150 S CB -1.932 61.264 63.200 -0.006 0.000 0.912 150 S HN 0.986 nan 8.310 nan 0.000 0.495 151 N N 1.234 119.927 118.700 -0.012 0.000 2.483 151 N HA 0.414 5.154 4.740 -0.000 0.000 0.264 151 N C 1.051 176.550 175.510 -0.018 0.000 1.197 151 N CA 1.483 54.522 53.050 -0.017 0.000 0.927 151 N CB 0.377 38.853 38.487 -0.018 0.000 1.065 151 N HN 0.711 nan 8.380 nan 0.000 0.461 152 G N 1.636 110.423 108.800 -0.022 0.000 2.258 152 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.274 152 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.274 152 G C 0.541 175.431 174.900 -0.016 0.000 1.021 152 G CA 1.054 46.142 45.100 -0.021 0.000 0.798 152 G HN 0.747 nan 8.290 nan 0.000 0.507 153 R N -1.336 119.155 120.500 -0.014 0.000 2.948 153 R HA 0.795 5.135 4.340 -0.000 0.000 0.216 153 R C 2.029 178.323 176.300 -0.011 0.000 1.557 153 R CA -0.009 56.084 56.100 -0.011 0.000 0.970 153 R CB 0.198 30.492 30.300 -0.009 0.000 2.255 153 R HN 0.102 nan 8.270 nan 0.000 0.527 154 R N -0.319 120.175 120.500 -0.009 0.000 2.040 154 R HA 0.118 4.457 4.340 -0.000 0.000 0.219 154 R C 0.142 176.437 176.300 -0.009 0.000 1.216 154 R CA 0.946 57.041 56.100 -0.008 0.000 0.952 154 R CB -0.057 30.239 30.300 -0.007 0.000 0.833 154 R HN 0.079 nan 8.270 nan 0.000 0.456 155 R N 1.535 122.030 120.500 -0.008 0.000 2.937 155 R HA 0.306 4.646 4.340 -0.000 0.000 0.264 155 R C -2.537 173.758 176.300 -0.008 0.000 1.334 155 R CA -2.299 53.797 56.100 -0.007 0.000 1.516 155 R CB 0.614 30.911 30.300 -0.005 0.000 1.187 155 R HN 0.175 nan 8.270 nan 0.000 0.609 156 P HA 0.162 nan 4.420 nan 0.000 0.269 156 P C -0.975 176.319 177.300 -0.010 0.000 1.215 156 P CA -0.146 62.947 63.100 -0.011 0.000 0.780 156 P CB 0.698 32.388 31.700 -0.016 0.000 0.898 157 R N 1.187 121.682 120.500 -0.008 0.000 2.502 157 R HA 0.659 4.999 4.340 -0.000 0.000 0.298 157 R C -1.084 175.214 176.300 -0.003 0.000 1.018 157 R CA -0.650 55.448 56.100 -0.005 0.000 0.899 157 R CB 1.988 32.288 30.300 -0.000 0.000 1.181 157 R HN 0.485 nan 8.270 nan 0.000 0.444 158 A N 1.779 124.596 122.820 -0.006 0.000 2.290 158 A HA 0.813 5.133 4.320 -0.000 0.000 0.310 158 A C -0.138 177.451 177.584 0.008 0.000 1.202 158 A CA -0.540 51.495 52.037 -0.004 0.000 0.837 158 A CB 1.383 20.372 19.000 -0.020 0.000 1.139 158 A HN 0.751 nan 8.150 nan 0.000 0.509 159 G N 0.971 109.783 108.800 0.020 0.000 2.638 159 G HA2 0.612 4.572 3.960 -0.000 0.000 0.302 159 G HA3 0.612 4.572 3.960 -0.000 0.000 0.302 159 G C -0.717 174.212 174.900 0.048 0.000 1.365 159 G CA -0.503 44.617 45.100 0.034 0.000 0.987 159 G HN 1.284 nan 8.290 nan 0.000 0.495 160 I N -0.361 120.246 120.570 0.063 0.000 2.603 160 I HA 0.975 5.145 4.170 -0.000 0.000 0.300 160 I C 0.103 176.271 176.117 0.086 0.000 1.017 160 I CA -1.236 60.112 61.300 0.081 0.000 1.098 160 I CB 2.745 40.805 38.000 0.100 0.000 1.279 160 I HN 0.657 nan 8.210 nan 0.000 0.437 161 G N 4.240 113.095 108.800 0.092 0.000 2.701 161 G HA2 0.630 4.590 3.960 -0.000 0.000 0.300 161 G HA3 0.630 4.590 3.960 -0.000 0.000 0.300 161 G C -1.549 173.408 174.900 0.095 0.000 1.410 161 G CA -0.639 44.521 45.100 0.100 0.000 1.014 161 G HN 0.543 nan 8.290 nan 0.000 0.509 162 V N 2.082 122.053 119.914 0.095 0.000 2.487 162 V HA 0.486 4.605 4.120 -0.000 0.000 0.298 162 V C -1.199 174.908 176.094 0.021 0.000 1.028 162 V CA -0.879 61.426 62.300 0.008 0.000 0.860 162 V CB 1.363 33.190 31.823 0.007 0.000 0.991 162 V HN 0.756 nan 8.190 nan 0.000 0.427 163 Y N 3.094 123.275 120.300 -0.197 0.000 2.364 163 Y HA 0.543 5.093 4.550 -0.000 0.000 0.340 163 Y C -0.248 175.472 175.900 -0.300 0.000 0.975 163 Y CA -0.515 57.505 58.100 -0.135 0.000 1.089 163 Y CB 1.927 40.343 38.460 -0.072 0.000 1.192 163 Y HN 0.728 nan 8.280 nan 0.000 0.454 164 W N 2.974 123.822 121.300 -0.753 0.000 2.871 164 W HA 0.591 5.251 4.660 -0.000 0.000 0.267 164 W C 0.574 176.655 176.519 -0.729 0.000 1.180 164 W CA 0.605 57.542 57.345 -0.679 0.000 1.463 164 W CB 0.954 29.757 29.460 -1.096 0.000 0.966 164 W HN 0.919 nan 8.180 nan 0.000 0.605 165 G N -1.237 106.919 108.800 -1.073 0.000 2.321 165 G HA2 0.220 4.180 3.960 -0.000 0.000 0.298 165 G HA3 0.220 4.180 3.960 -0.000 0.000 0.298 165 G C -3.115 171.640 174.900 -0.241 0.000 1.385 165 G CA -1.368 43.435 45.100 -0.495 0.000 0.856 165 G HN -0.476 nan 8.290 nan 0.000 0.584 166 P HA 0.235 nan 4.420 nan 0.000 0.263 166 P C 1.119 178.476 177.300 0.095 0.000 1.168 166 P CA 1.632 64.821 63.100 0.148 0.000 0.759 166 P CB 0.444 32.211 31.700 0.113 0.000 0.782 167 G N 2.441 111.307 108.800 0.109 0.000 2.332 167 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.275 167 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.275 167 G C 0.253 175.194 174.900 0.069 0.000 0.825 167 G CA 0.229 45.379 45.100 0.082 0.000 1.070 167 G HN 0.768 nan 8.290 nan 0.000 0.470 168 H N 1.410 120.454 119.070 -0.043 0.000 2.527 168 H HA 0.291 4.846 4.556 -0.000 0.000 0.321 168 H C -0.819 174.471 175.328 -0.063 0.000 1.087 168 H CA -1.865 54.142 56.048 -0.068 0.000 1.337 168 H CB 1.827 31.535 29.762 -0.090 0.000 1.440 168 H HN 0.116 nan 8.280 nan 0.000 0.490 169 P HA -0.185 nan 4.420 nan 0.000 0.222 169 P C 0.793 178.134 177.300 0.068 0.000 1.139 169 P CA 0.780 63.815 63.100 -0.109 0.000 0.790 169 P CB 0.478 31.998 31.700 -0.300 0.000 0.757 170 L N -1.674 119.744 121.223 0.324 0.000 2.638 170 L HA 0.217 4.557 4.340 -0.000 0.000 0.232 170 L C 0.506 177.562 176.870 0.309 0.000 1.099 170 L CA -0.011 54.906 54.840 0.129 0.000 0.883 170 L CB -1.314 40.517 42.059 -0.381 0.000 1.136 170 L HN -0.185 nan 8.230 nan 0.000 0.492 171 N N 1.490 120.397 118.700 0.345 0.000 2.386 171 N HA 0.162 4.902 4.740 -0.000 0.000 0.273 171 N C -0.195 175.444 175.510 0.215 0.000 1.331 171 N CA 0.322 53.543 53.050 0.284 0.000 0.891 171 N CB 0.385 38.994 38.487 0.202 0.000 1.139 171 N HN 0.077 nan 8.380 nan 0.000 0.487 172 V N -0.969 119.069 119.914 0.206 0.000 3.040 172 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 172 V C 0.568 176.740 176.094 0.130 0.000 1.115 172 V CA -1.079 61.312 62.300 0.152 0.000 0.998 172 V CB 2.065 33.975 31.823 0.145 0.000 1.042 172 V HN 0.464 nan 8.190 nan 0.000 0.433 173 G N 3.313 112.175 108.800 0.104 0.000 4.876 173 G HA2 0.504 4.464 3.960 -0.000 0.000 0.304 173 G HA3 0.504 4.464 3.960 -0.000 0.000 0.304 173 G C -0.136 174.808 174.900 0.075 0.000 1.396 173 G CA -0.210 44.943 45.100 0.088 0.000 0.978 173 G HN 1.225 nan 8.290 nan 0.000 0.565 174 I N -1.972 118.646 120.570 0.079 0.000 2.720 174 I HA 0.599 4.768 4.170 -0.000 0.000 0.287 174 I C 0.277 176.429 176.117 0.059 0.000 1.090 174 I CA -1.069 60.272 61.300 0.068 0.000 1.384 174 I CB 1.145 39.190 38.000 0.074 0.000 1.420 174 I HN 0.077 nan 8.210 nan 0.000 0.575 175 R N 4.542 125.069 120.500 0.046 0.000 2.390 175 R HA 0.363 4.702 4.340 -0.000 0.000 0.291 175 R C -0.768 175.551 176.300 0.031 0.000 1.070 175 R CA -0.773 55.347 56.100 0.035 0.000 1.014 175 R CB 1.073 31.388 30.300 0.025 0.000 1.007 175 R HN 0.744 nan 8.270 nan 0.000 0.466 176 L N 7.758 128.993 121.223 0.020 0.000 2.418 176 L HA 0.306 4.646 4.340 -0.000 0.000 0.274 176 L C -2.063 174.794 176.870 -0.021 0.000 1.135 176 L CA -1.262 53.578 54.840 -0.001 0.000 0.870 176 L CB 0.598 42.641 42.059 -0.027 0.000 1.154 176 L HN 0.628 nan 8.230 nan 0.000 0.462 177 P HA 0.454 nan 4.420 nan 0.000 0.279 177 P C 0.163 177.429 177.300 -0.058 0.000 1.276 177 P CA 0.359 63.444 63.100 -0.024 0.000 0.801 177 P CB 0.972 32.672 31.700 0.000 0.000 1.127 178 G N 0.066 108.841 108.800 -0.042 0.000 2.525 178 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 178 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 178 G C -0.143 174.725 174.900 -0.054 0.000 1.238 178 G CA 0.089 45.158 45.100 -0.051 0.000 0.926 178 G HN 0.869 nan 8.290 nan 0.000 0.574 179 R N 0.350 120.812 120.500 -0.064 0.000 2.734 179 R HA 0.426 4.766 4.340 -0.000 0.000 0.266 179 R C -0.073 176.190 176.300 -0.062 0.000 1.044 179 R CA 0.421 56.488 56.100 -0.056 0.000 1.128 179 R CB 0.218 30.485 30.300 -0.055 0.000 1.010 179 R HN 0.531 nan 8.270 nan 0.000 0.461 180 Q N 1.734 121.506 119.800 -0.047 0.000 2.425 180 Q HA 0.254 4.594 4.340 -0.000 0.000 0.254 180 Q C -1.495 174.481 176.000 -0.040 0.000 1.032 180 Q CA -0.149 55.629 55.803 -0.043 0.000 0.798 180 Q CB 1.760 30.481 28.738 -0.029 0.000 1.210 180 Q HN 0.728 nan 8.270 nan 0.000 0.491 181 T N -0.768 113.759 114.554 -0.046 0.000 3.012 181 T HA 0.248 4.598 4.350 -0.000 0.000 0.330 181 T C 0.658 175.336 174.700 -0.037 0.000 1.321 181 T CA -0.484 61.590 62.100 -0.043 0.000 1.067 181 T CB 0.724 69.560 68.868 -0.053 0.000 1.235 181 T HN 0.619 nan 8.240 nan 0.000 0.479 182 N N 2.301 120.982 118.700 -0.031 0.000 2.023 182 N HA -0.362 4.378 4.740 -0.000 0.000 0.200 182 N C 1.594 177.096 175.510 -0.014 0.000 1.048 182 N CA 1.641 54.681 53.050 -0.017 0.000 0.872 182 N CB -0.466 38.008 38.487 -0.020 0.000 1.070 182 N HN 0.598 nan 8.380 nan 0.000 0.441 183 Q N 0.382 120.144 119.800 -0.062 0.000 2.047 183 Q HA -0.268 4.071 4.340 -0.000 0.000 0.211 183 Q C 2.306 178.316 176.000 0.017 0.000 1.005 183 Q CA 1.909 57.663 55.803 -0.081 0.000 0.866 183 Q CB -0.626 27.935 28.738 -0.295 0.000 0.938 183 Q HN 0.486 nan 8.270 nan 0.000 0.414 184 R N 0.609 121.097 120.500 -0.019 0.000 2.122 184 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 184 R C 2.219 178.515 176.300 -0.008 0.000 1.129 184 R CA 2.186 58.267 56.100 -0.032 0.000 0.925 184 R CB -0.979 29.270 30.300 -0.085 0.000 0.850 184 R HN 0.302 nan 8.270 nan 0.000 0.431 185 A N 0.206 123.021 122.820 -0.009 0.000 1.859 185 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 185 A C 2.147 179.786 177.584 0.091 0.000 1.198 185 A CA 2.072 54.128 52.037 0.031 0.000 0.629 185 A CB -1.030 17.984 19.000 0.023 0.000 0.830 185 A HN 0.567 nan 8.150 nan 0.000 0.446 186 E N -0.154 120.099 120.200 0.089 0.000 2.169 186 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 186 E C 1.706 178.393 176.600 0.145 0.000 1.016 186 E CA 1.860 58.333 56.400 0.121 0.000 0.817 186 E CB -0.309 29.471 29.700 0.133 0.000 0.736 186 E HN 0.700 nan 8.360 nan 0.000 0.462 187 I N -0.830 119.824 120.570 0.139 0.000 2.235 187 I HA -0.205 3.964 4.170 -0.000 0.000 0.241 187 I C 2.259 178.466 176.117 0.151 0.000 1.085 187 I CA 1.008 62.373 61.300 0.109 0.000 1.378 187 I CB -0.496 37.497 38.000 -0.012 0.000 1.076 187 I HN 0.239 nan 8.210 nan 0.000 0.415 188 H N 0.757 119.843 119.070 0.027 0.000 2.460 188 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 188 H C 2.284 177.650 175.328 0.064 0.000 1.103 188 H CA 1.196 57.269 56.048 0.042 0.000 1.292 188 H CB 0.189 29.970 29.762 0.031 0.000 1.376 188 H HN 0.389 nan 8.280 nan 0.000 0.531 189 A N 1.202 124.129 122.820 0.179 0.000 1.883 189 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 189 A C 2.696 180.342 177.584 0.103 0.000 1.186 189 A CA 1.558 53.672 52.037 0.128 0.000 0.624 189 A CB -0.819 18.253 19.000 0.119 0.000 0.822 189 A HN 0.457 nan 8.150 nan 0.000 0.444 190 A N -0.928 121.971 122.820 0.133 0.000 1.883 190 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 190 A C 2.292 179.935 177.584 0.099 0.000 1.186 190 A CA 1.734 53.862 52.037 0.152 0.000 0.624 190 A CB -1.416 17.787 19.000 0.338 0.000 0.822 190 A HN 0.624 nan 8.150 nan 0.000 0.444 191 C N -0.932 118.413 119.300 0.075 0.000 2.410 191 C HA -0.079 4.381 4.460 -0.000 0.000 0.281 191 C C 2.694 177.699 174.990 0.026 0.000 1.318 191 C CA 1.593 60.617 59.018 0.010 0.000 1.776 191 C CB -0.914 26.731 27.740 -0.158 0.000 1.942 191 C HN 0.678 nan 8.230 nan 0.000 0.508 192 K N 1.602 122.035 120.400 0.055 0.000 2.007 192 K HA 0.080 4.400 4.320 -0.000 0.000 0.206 192 K C 2.152 178.817 176.600 0.108 0.000 1.047 192 K CA 1.677 58.014 56.287 0.085 0.000 0.937 192 K CB -0.801 31.763 32.500 0.107 0.000 0.718 192 K HN 0.281 nan 8.250 nan 0.000 0.438 193 A N 1.540 124.399 122.820 0.066 0.000 1.870 193 A HA -0.267 4.052 4.320 -0.000 0.000 0.219 193 A C 2.347 180.007 177.584 0.126 0.000 1.224 193 A CA 2.346 54.404 52.037 0.034 0.000 0.650 193 A CB -1.155 17.726 19.000 -0.198 0.000 0.836 193 A HN 0.536 nan 8.150 nan 0.000 0.454 194 I N -0.718 119.871 120.570 0.032 0.000 2.226 194 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 194 I C 2.391 178.549 176.117 0.069 0.000 1.100 194 I CA 2.366 63.685 61.300 0.032 0.000 1.374 194 I CB -0.296 37.694 38.000 -0.016 0.000 1.057 194 I HN 0.657 nan 8.210 nan 0.000 0.413 195 E N 0.330 120.571 120.200 0.070 0.000 2.160 195 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 195 E C 2.042 178.689 176.600 0.079 0.000 0.991 195 E CA 1.386 57.823 56.400 0.062 0.000 0.810 195 E CB -0.022 29.710 29.700 0.054 0.000 0.742 195 E HN 0.691 nan 8.360 nan 0.000 0.466 196 Q N 0.080 119.962 119.800 0.136 0.000 1.994 196 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 196 Q C 2.408 178.457 176.000 0.082 0.000 0.976 196 Q CA 1.036 56.917 55.803 0.131 0.000 0.828 196 Q CB -0.268 28.632 28.738 0.269 0.000 0.894 196 Q HN 0.322 nan 8.270 nan 0.000 0.432 197 A N 1.862 124.790 122.820 0.180 0.000 1.940 197 A HA -0.357 3.963 4.320 -0.000 0.000 0.221 197 A C 2.357 179.957 177.584 0.027 0.000 1.190 197 A CA 3.008 55.118 52.037 0.121 0.000 0.647 197 A CB -1.229 17.878 19.000 0.179 0.000 0.821 197 A HN 0.410 nan 8.150 nan 0.000 0.457 198 K N -1.721 118.695 120.400 0.028 0.000 1.991 198 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 198 K C 2.282 178.877 176.600 -0.007 0.000 1.049 198 K CA 2.462 58.752 56.287 0.005 0.000 0.932 198 K CB -1.856 30.651 32.500 0.012 0.000 0.717 198 K HN 0.479 nan 8.250 nan 0.000 0.441 199 T N 0.247 114.798 114.554 -0.005 0.000 2.849 199 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 199 T C 1.461 176.137 174.700 -0.041 0.000 1.066 199 T CA 1.304 63.392 62.100 -0.019 0.000 1.130 199 T CB -0.228 68.630 68.868 -0.017 0.000 0.864 199 T HN 0.477 nan 8.240 nan 0.000 0.481 200 Q N 1.417 121.183 119.800 -0.057 0.000 2.329 200 Q HA 0.163 4.503 4.340 -0.000 0.000 0.208 200 Q C 0.318 176.284 176.000 -0.057 0.000 0.934 200 Q CA -0.062 55.691 55.803 -0.082 0.000 0.951 200 Q CB -0.469 28.183 28.738 -0.142 0.000 1.017 200 Q HN 0.526 nan 8.270 nan 0.000 0.490 201 N N 0.805 119.482 118.700 -0.039 0.000 2.705 201 N HA -0.201 4.539 4.740 -0.000 0.000 0.255 201 N C -0.504 174.986 175.510 -0.035 0.000 1.008 201 N CA 0.692 53.723 53.050 -0.032 0.000 0.742 201 N CB -0.740 37.729 38.487 -0.030 0.000 0.906 201 N HN 0.273 nan 8.380 nan 0.000 0.541 202 I N 0.654 121.203 120.570 -0.034 0.000 2.822 202 I HA 0.255 4.425 4.170 -0.000 0.000 0.312 202 I C 1.243 177.324 176.117 -0.060 0.000 1.011 202 I CA -0.322 60.954 61.300 -0.040 0.000 1.105 202 I CB 1.868 39.860 38.000 -0.013 0.000 1.291 202 I HN 0.147 nan 8.210 nan 0.000 0.474 203 N N 1.253 119.890 118.700 -0.105 0.000 1.963 203 N HA 0.018 4.758 4.740 -0.000 0.000 0.244 203 N C -0.532 174.833 175.510 -0.241 0.000 1.288 203 N CA -0.324 52.647 53.050 -0.131 0.000 0.800 203 N CB 0.337 38.763 38.487 -0.102 0.000 1.293 203 N HN 0.543 nan 8.380 nan 0.000 0.483 204 K N 1.830 122.010 120.400 -0.367 0.000 2.616 204 K HA 0.556 4.876 4.320 -0.000 0.000 0.241 204 K C -1.021 175.117 176.600 -0.770 0.000 0.961 204 K CA -0.747 55.073 56.287 -0.778 0.000 0.942 204 K CB 1.448 33.220 32.500 -1.214 0.000 1.153 204 K HN 0.222 nan 8.250 nan 0.000 0.452 205 L N -0.611 120.307 121.223 -0.509 0.000 2.354 205 L HA 0.714 5.053 4.340 -0.000 0.000 0.264 205 L C -0.861 175.938 176.870 -0.117 0.000 1.008 205 L CA -1.415 53.299 54.840 -0.209 0.000 0.819 205 L CB 1.976 43.960 42.059 -0.125 0.000 1.339 205 L HN 0.169 nan 8.230 nan 0.000 0.420 206 V N 3.167 123.105 119.914 0.039 0.000 2.364 206 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 206 V C -0.053 175.952 176.094 -0.148 0.000 1.036 206 V CA -0.189 62.111 62.300 0.000 0.000 0.880 206 V CB 1.359 33.263 31.823 0.134 0.000 0.991 206 V HN 0.617 nan 8.190 nan 0.000 0.460 207 L N 6.656 127.671 121.223 -0.347 0.000 2.294 207 L HA 0.561 4.901 4.340 -0.000 0.000 0.283 207 L C -1.165 175.522 176.870 -0.304 0.000 1.015 207 L CA -0.421 54.193 54.840 -0.376 0.000 0.831 207 L CB 0.721 42.395 42.059 -0.641 0.000 1.217 207 L HN 0.520 nan 8.230 nan 0.000 0.420 208 Y N 3.376 123.402 120.300 -0.457 0.000 2.308 208 Y HA 0.642 5.192 4.550 -0.000 0.000 0.329 208 Y C 0.635 176.426 175.900 -0.180 0.000 1.111 208 Y CA -0.287 57.580 58.100 -0.389 0.000 1.179 208 Y CB 1.974 39.972 38.460 -0.770 0.000 1.201 208 Y HN 0.525 nan 8.280 nan 0.000 0.483 209 T N 0.855 115.471 114.554 0.102 0.000 2.749 209 T HA 0.261 4.611 4.350 -0.000 0.000 0.310 209 T C -0.193 174.611 174.700 0.174 0.000 1.496 209 T CA -0.767 61.429 62.100 0.160 0.000 1.006 209 T CB 0.713 69.699 68.868 0.197 0.000 1.457 209 T HN 0.619 nan 8.240 nan 0.000 0.497 210 N N 0.243 119.070 118.700 0.211 0.000 2.294 210 N HA 0.124 4.864 4.740 -0.000 0.000 0.186 210 N C 0.445 176.196 175.510 0.402 0.000 1.107 210 N CA 0.023 53.264 53.050 0.319 0.000 0.884 210 N CB 0.121 38.748 38.487 0.234 0.000 1.030 210 N HN 0.501 nan 8.380 nan 0.000 0.482 211 S N 0.804 116.662 115.700 0.264 0.000 2.519 211 S HA 0.149 4.619 4.470 -0.000 0.000 0.320 211 S C 1.170 175.875 174.600 0.175 0.000 1.179 211 S CA -0.477 57.860 58.200 0.227 0.000 1.173 211 S CB 0.204 63.545 63.200 0.235 0.000 1.224 211 S HN -0.018 nan 8.310 nan 0.000 0.542 212 M N 2.239 121.901 119.600 0.102 0.000 2.080 212 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 212 M C 1.685 177.977 176.300 -0.013 0.000 1.068 212 M CA 1.361 56.637 55.300 -0.040 0.000 1.109 212 M CB -1.494 31.050 32.600 -0.094 0.000 1.342 212 M HN 0.763 nan 8.290 nan 0.000 0.405 213 F N 1.538 121.521 119.950 0.056 0.000 2.048 213 F HA -0.359 4.167 4.527 -0.001 0.000 0.296 213 F C 2.268 178.187 175.800 0.197 0.000 1.109 213 F CA 2.592 60.729 58.000 0.229 0.000 1.214 213 F CB -0.909 38.268 39.000 0.295 0.000 0.963 213 F HN 0.185 nan 8.300 nan 0.000 0.491 214 T N 1.931 116.580 114.554 0.159 0.000 2.595 214 T HA -0.232 4.118 4.350 -0.000 0.000 0.264 214 T C 2.087 176.634 174.700 -0.256 0.000 1.058 214 T CA 2.159 64.245 62.100 -0.023 0.000 1.166 214 T CB -0.681 68.218 68.868 0.050 0.000 0.863 214 T HN 0.310 nan 8.240 nan 0.000 0.415 215 I N 1.462 121.859 120.570 -0.289 0.000 2.053 215 I HA -0.326 3.844 4.170 -0.000 0.000 0.236 215 I C 2.416 178.142 176.117 -0.652 0.000 1.038 215 I CA 1.864 62.869 61.300 -0.493 0.000 1.304 215 I CB -0.630 37.207 38.000 -0.272 0.000 1.023 215 I HN 0.263 nan 8.210 nan 0.000 0.395 216 N N 0.707 118.956 118.700 -0.752 0.000 2.132 216 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 216 N C 1.805 176.527 175.510 -1.312 0.000 1.015 216 N CA 1.629 53.919 53.050 -1.267 0.000 0.864 216 N CB -0.520 36.763 38.487 -2.006 0.000 1.006 216 N HN 0.515 nan 8.380 nan 0.000 0.430 217 G N 0.829 109.113 108.800 -0.860 0.000 2.545 217 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 217 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 217 G C 1.475 176.109 174.900 -0.443 0.000 1.218 217 G CA 1.038 45.844 45.100 -0.490 0.000 0.787 217 G HN 0.276 nan 8.290 nan 0.000 0.571 218 I N 1.388 121.747 120.570 -0.351 0.000 2.193 218 I HA -0.032 4.138 4.170 -0.000 0.000 0.240 218 I C 2.724 178.589 176.117 -0.420 0.000 1.084 218 I CA 2.115 63.206 61.300 -0.350 0.000 1.365 218 I CB -0.636 37.075 38.000 -0.483 0.000 1.064 218 I HN 0.252 nan 8.210 nan 0.000 0.410 219 T N -1.179 113.037 114.554 -0.564 0.000 3.439 219 T HA 0.104 4.454 4.350 -0.000 0.000 0.251 219 T C 0.819 175.281 174.700 -0.398 0.000 1.108 219 T CA 0.748 62.603 62.100 -0.409 0.000 0.982 219 T CB -0.620 68.019 68.868 -0.382 0.000 1.024 219 T HN 0.610 nan 8.240 nan 0.000 0.573 220 N N -0.866 117.554 118.700 -0.466 0.000 2.619 220 N HA -0.042 4.698 4.740 -0.000 0.000 0.363 220 N C 0.258 175.488 175.510 -0.467 0.000 0.551 220 N CA 0.268 53.047 53.050 -0.452 0.000 1.663 220 N CB -0.907 37.248 38.487 -0.553 0.000 1.417 220 N HN 0.145 nan 8.380 nan 0.000 1.873 221 W N 1.843 122.677 121.300 -0.778 0.000 2.321 221 W HA 0.029 4.690 4.660 0.000 0.000 0.285 221 W C 2.158 177.644 176.519 -1.720 0.000 1.213 221 W CA 1.220 57.759 57.345 -1.344 0.000 1.205 221 W CB -1.381 27.034 29.460 -1.742 0.000 1.134 221 W HN 0.206 nan 8.180 nan 0.000 0.549 222 V N 0.422 119.822 119.914 -0.857 0.000 2.871 222 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 222 V C 2.105 177.968 176.094 -0.384 0.000 1.082 222 V CA 1.741 63.749 62.300 -0.487 0.000 1.105 222 V CB -0.096 31.646 31.823 -0.134 0.000 0.713 222 V HN 0.141 nan 8.190 nan 0.000 0.473 223 Q N 0.252 119.846 119.800 -0.343 0.000 1.975 223 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 223 Q C 2.256 178.102 176.000 -0.257 0.000 0.990 223 Q CA 2.036 57.698 55.803 -0.235 0.000 0.845 223 Q CB -0.845 27.775 28.738 -0.198 0.000 0.913 223 Q HN 0.689 nan 8.270 nan 0.000 0.420 224 G N 0.289 108.903 108.800 -0.310 0.000 2.469 224 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 224 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 224 G C 0.745 175.499 174.900 -0.244 0.000 1.150 224 G CA 0.744 45.689 45.100 -0.258 0.000 0.763 224 G HN 0.332 nan 8.290 nan 0.000 0.561 225 W N 1.219 122.202 121.300 -0.529 0.000 2.341 225 W HA 0.008 4.668 4.660 -0.001 0.000 0.283 225 W C 2.345 178.202 176.519 -1.103 0.000 1.215 225 W CA 0.998 57.791 57.345 -0.921 0.000 1.211 225 W CB -0.311 28.269 29.460 -1.466 0.000 1.131 225 W HN 0.213 nan 8.180 nan 0.000 0.552 226 K N 0.426 120.540 120.400 -0.477 0.000 2.031 226 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 226 K C 1.868 178.414 176.600 -0.090 0.000 1.049 226 K CA 1.210 57.359 56.287 -0.230 0.000 0.939 226 K CB -0.355 32.092 32.500 -0.089 0.000 0.717 226 K HN 0.211 nan 8.250 nan 0.000 0.438 227 K N 1.006 121.349 120.400 -0.094 0.000 2.005 227 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 227 K C 1.787 178.372 176.600 -0.025 0.000 1.044 227 K CA 1.530 57.791 56.287 -0.043 0.000 0.942 227 K CB -0.427 32.041 32.500 -0.053 0.000 0.727 227 K HN 0.231 nan 8.250 nan 0.000 0.439 228 N N 0.567 119.242 118.700 -0.042 0.000 2.588 228 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 228 N C 0.758 176.285 175.510 0.029 0.000 1.094 228 N CA 1.089 54.135 53.050 -0.007 0.000 0.921 228 N CB -0.009 38.478 38.487 0.001 0.000 0.959 228 N HN 0.293 nan 8.380 nan 0.000 0.448 229 G N -1.427 107.396 108.800 0.039 0.000 2.204 229 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 229 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 229 G C -0.428 174.608 174.900 0.227 0.000 1.062 229 G CA -0.256 44.922 45.100 0.129 0.000 0.798 229 G HN 0.475 nan 8.290 nan 0.000 0.496 230 W N -1.603 119.727 121.300 0.050 0.000 6.010 230 W HA -0.114 4.545 4.660 -0.001 0.000 0.428 230 W C 0.445 176.899 176.519 -0.109 0.000 1.718 230 W CA 1.120 58.435 57.345 -0.051 0.000 1.002 230 W CB -0.831 28.573 29.460 -0.093 0.000 2.937 230 W HN 0.335 nan 8.180 nan 0.000 1.351 231 K N 0.414 120.859 120.400 0.075 0.000 2.498 231 K HA 0.550 4.869 4.320 -0.000 0.000 0.254 231 K C -0.169 176.475 176.600 0.073 0.000 0.933 231 K CA -0.973 55.341 56.287 0.045 0.000 0.806 231 K CB 2.110 34.642 32.500 0.052 0.000 1.301 231 K HN -0.102 nan 8.250 nan 0.000 0.432 232 T N 0.275 114.850 114.554 0.034 0.000 2.907 232 T HA 0.151 4.501 4.350 -0.000 0.000 0.284 232 T C 1.347 176.055 174.700 0.015 0.000 1.004 232 T CA 0.075 62.212 62.100 0.061 0.000 1.063 232 T CB 0.776 69.659 68.868 0.024 0.000 0.992 232 T HN 0.533 nan 8.240 nan 0.000 0.483 233 S N 2.960 118.651 115.700 -0.015 0.000 2.502 233 S HA -0.312 4.158 4.470 -0.000 0.000 0.288 233 S C 1.673 176.261 174.600 -0.020 0.000 1.186 233 S CA 2.071 60.251 58.200 -0.034 0.000 1.182 233 S CB -0.740 62.424 63.200 -0.060 0.000 1.135 233 S HN 0.950 nan 8.310 nan 0.000 0.442 234 A N 0.559 123.369 122.820 -0.017 0.000 2.426 234 A HA 0.485 4.805 4.320 -0.000 0.000 0.247 234 A C 1.365 178.945 177.584 -0.006 0.000 1.389 234 A CA 0.649 52.679 52.037 -0.012 0.000 1.129 234 A CB -1.439 17.554 19.000 -0.012 0.000 0.928 234 A HN 1.188 nan 8.150 nan 0.000 0.557 235 G N -0.118 108.681 108.800 -0.002 0.000 2.379 235 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.297 235 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.297 235 G C 0.186 175.088 174.900 0.004 0.000 1.004 235 G CA 1.141 46.243 45.100 0.003 0.000 0.921 235 G HN 0.662 nan 8.290 nan 0.000 0.511 236 K N -0.591 119.810 120.400 0.002 0.000 2.208 236 K HA 0.437 4.757 4.320 -0.000 0.000 0.247 236 K C 0.034 176.630 176.600 -0.006 0.000 0.953 236 K CA -0.801 55.485 56.287 -0.003 0.000 0.837 236 K CB 1.621 34.117 32.500 -0.007 0.000 1.131 236 K HN 0.227 nan 8.250 nan 0.000 0.431 237 E N 1.862 122.057 120.200 -0.010 0.000 2.223 237 E HA 0.050 4.400 4.350 -0.000 0.000 0.282 237 E C -0.388 176.184 176.600 -0.048 0.000 1.046 237 E CA -0.528 55.862 56.400 -0.016 0.000 0.857 237 E CB 0.859 30.551 29.700 -0.012 0.000 1.055 237 E HN 0.374 nan 8.360 nan 0.000 0.409 238 V N 3.298 123.149 119.914 -0.105 0.000 2.644 238 V HA -0.077 4.043 4.120 -0.000 0.000 0.305 238 V C 0.933 176.984 176.094 -0.071 0.000 1.053 238 V CA 0.122 62.319 62.300 -0.171 0.000 1.186 238 V CB 0.399 31.911 31.823 -0.520 0.000 0.895 238 V HN 0.675 nan 8.190 nan 0.000 0.490 239 I N 3.340 123.908 120.570 -0.004 0.000 2.500 239 I HA 0.002 4.172 4.170 -0.000 0.000 0.252 239 I C 1.710 177.858 176.117 0.051 0.000 1.142 239 I CA 1.227 62.536 61.300 0.015 0.000 1.451 239 I CB -0.700 37.315 38.000 0.025 0.000 1.093 239 I HN 0.751 nan 8.210 nan 0.000 0.430 240 N N 1.061 119.861 118.700 0.168 0.000 2.802 240 N HA 0.040 4.780 4.740 -0.000 0.000 0.288 240 N C 1.322 177.017 175.510 0.308 0.000 1.268 240 N CA -0.163 53.051 53.050 0.274 0.000 1.035 240 N CB 0.266 39.070 38.487 0.527 0.000 1.353 240 N HN 0.294 nan 8.380 nan 0.000 0.522 241 K N 1.399 121.811 120.400 0.019 0.000 1.975 241 K HA -0.149 4.170 4.320 -0.000 0.000 0.210 241 K C 1.783 178.273 176.600 -0.183 0.000 1.041 241 K CA 0.955 57.075 56.287 -0.277 0.000 0.942 241 K CB 0.064 32.191 32.500 -0.621 0.000 0.729 241 K HN 0.206 nan 8.250 nan 0.000 0.439 242 E N 0.738 120.848 120.200 -0.150 0.000 2.119 242 E HA -0.343 4.007 4.350 -0.000 0.000 0.221 242 E C 1.392 178.017 176.600 0.041 0.000 1.062 242 E CA 2.448 58.810 56.400 -0.064 0.000 0.894 242 E CB -0.293 29.395 29.700 -0.020 0.000 0.785 242 E HN 0.377 nan 8.360 nan 0.000 0.472 243 D N -0.209 120.254 120.400 0.105 0.000 2.120 243 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 243 D C 1.960 178.324 176.300 0.106 0.000 0.994 243 D CA 1.477 55.572 54.000 0.158 0.000 0.838 243 D CB -0.914 39.946 40.800 0.101 0.000 0.976 243 D HN 0.254 nan 8.370 nan 0.000 0.447 244 F N 1.261 121.328 119.950 0.196 0.000 2.115 244 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 244 F C 2.636 178.596 175.800 0.266 0.000 1.092 244 F CA 0.745 58.911 58.000 0.276 0.000 1.245 244 F CB -0.877 38.415 39.000 0.485 0.000 0.995 244 F HN -0.167 nan 8.300 nan 0.000 0.481 245 V N -0.115 120.022 119.914 0.371 0.000 2.255 245 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 245 V C 2.626 178.823 176.094 0.171 0.000 1.051 245 V CA 1.814 64.268 62.300 0.256 0.000 1.018 245 V CB -1.599 30.251 31.823 0.046 0.000 0.641 245 V HN 0.386 nan 8.190 nan 0.000 0.445 246 A N -0.107 122.772 122.820 0.099 0.000 1.903 246 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 246 A C 2.209 179.814 177.584 0.036 0.000 1.191 246 A CA 2.556 54.613 52.037 0.033 0.000 0.638 246 A CB -0.698 18.277 19.000 -0.042 0.000 0.823 246 A HN 0.456 nan 8.150 nan 0.000 0.451 247 L N -0.482 120.780 121.223 0.065 0.000 1.976 247 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 247 L C 2.331 179.291 176.870 0.151 0.000 1.071 247 L CA 2.475 57.375 54.840 0.100 0.000 0.746 247 L CB -0.791 41.344 42.059 0.126 0.000 0.890 247 L HN 0.424 nan 8.230 nan 0.000 0.432 248 E N 0.331 120.647 120.200 0.193 0.000 2.136 248 E HA -0.336 4.014 4.350 -0.000 0.000 0.208 248 E C 2.295 178.977 176.600 0.138 0.000 1.035 248 E CA 2.122 58.630 56.400 0.181 0.000 0.838 248 E CB -0.326 29.508 29.700 0.223 0.000 0.748 248 E HN 0.646 nan 8.360 nan 0.000 0.459 249 R N 0.354 120.927 120.500 0.121 0.000 2.097 249 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 249 R C 2.588 178.933 176.300 0.075 0.000 1.135 249 R CA 2.055 58.208 56.100 0.088 0.000 0.934 249 R CB -1.013 29.329 30.300 0.070 0.000 0.846 249 R HN 0.091 nan 8.270 nan 0.000 0.431 250 L N 2.095 123.361 121.223 0.071 0.000 2.187 250 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 250 L C 2.724 179.637 176.870 0.072 0.000 1.100 250 L CA 2.191 57.068 54.840 0.060 0.000 0.765 250 L CB -0.822 41.268 42.059 0.052 0.000 0.904 250 L HN 0.579 nan 8.230 nan 0.000 0.437 251 T N -4.146 110.475 114.554 0.111 0.000 3.098 251 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 251 T C 1.033 175.783 174.700 0.083 0.000 1.145 251 T CA 0.056 62.233 62.100 0.127 0.000 1.092 251 T CB -0.308 68.688 68.868 0.212 0.000 0.908 251 T HN 0.097 nan 8.240 nan 0.000 0.526 252 Q N 1.445 121.285 119.800 0.068 0.000 2.286 252 Q HA 0.484 4.824 4.340 -0.000 0.000 0.267 252 Q C 0.974 176.991 176.000 0.029 0.000 1.028 252 Q CA 0.995 56.828 55.803 0.049 0.000 0.901 252 Q CB 0.183 28.951 28.738 0.049 0.000 1.183 252 Q HN 0.599 nan 8.270 nan 0.000 0.392 253 G N 3.954 112.766 108.800 0.020 0.000 2.289 253 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.280 253 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.280 253 G C -0.444 174.447 174.900 -0.015 0.000 1.089 253 G CA 0.062 45.164 45.100 0.003 0.000 0.939 253 G HN 0.444 nan 8.290 nan 0.000 0.499 254 M N 0.013 119.600 119.600 -0.022 0.000 2.296 254 M HA 0.172 4.652 4.480 -0.000 0.000 0.268 254 M C -1.582 174.670 176.300 -0.079 0.000 1.048 254 M CA -0.786 54.476 55.300 -0.065 0.000 0.966 254 M CB 1.986 34.550 32.600 -0.059 0.000 1.912 254 M HN 0.215 nan 8.290 nan 0.000 0.484 255 D N 4.247 124.559 120.400 -0.146 0.000 2.380 255 D HA 0.458 5.098 4.640 -0.000 0.000 0.230 255 D C -0.902 175.258 176.300 -0.233 0.000 1.154 255 D CA -0.134 53.786 54.000 -0.132 0.000 0.859 255 D CB 0.612 41.345 40.800 -0.111 0.000 1.045 255 D HN 0.292 nan 8.370 nan 0.000 0.495 256 I N 3.237 123.715 120.570 -0.154 0.000 2.404 256 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 256 I C 0.154 176.154 176.117 -0.195 0.000 0.992 256 I CA -0.770 60.341 61.300 -0.314 0.000 1.149 256 I CB 1.270 38.908 38.000 -0.604 0.000 1.315 256 I HN 0.464 nan 8.210 nan 0.000 0.446 257 Q N 5.606 125.323 119.800 -0.139 0.000 2.569 257 Q HA 0.243 4.583 4.340 -0.000 0.000 0.226 257 Q C -1.352 174.549 176.000 -0.166 0.000 1.136 257 Q CA -0.607 55.180 55.803 -0.026 0.000 0.947 257 Q CB 0.499 29.290 28.738 0.089 0.000 1.218 257 Q HN 0.500 nan 8.270 nan 0.000 0.547 258 W N 4.214 125.446 121.300 -0.113 0.000 2.223 258 W HA 0.172 4.832 4.660 0.000 0.000 0.334 258 W C 0.153 176.527 176.519 -0.242 0.000 1.334 258 W CA -0.030 57.215 57.345 -0.168 0.000 1.246 258 W CB 0.461 29.844 29.460 -0.128 0.000 1.184 258 W HN 0.329 nan 8.180 nan 0.000 0.563 259 M N 3.117 122.636 119.600 -0.135 0.000 2.324 259 M HA 0.133 4.613 4.480 -0.000 0.000 0.288 259 M C -1.142 175.048 176.300 -0.183 0.000 1.097 259 M CA -0.915 54.201 55.300 -0.307 0.000 0.928 259 M CB 2.086 34.180 32.600 -0.842 0.000 1.648 259 M HN 0.535 nan 8.290 nan 0.000 0.460 260 H N 2.188 121.179 119.070 -0.133 0.000 2.481 260 H HA 0.708 5.264 4.556 -0.000 0.000 0.339 260 H C -1.276 174.043 175.328 -0.015 0.000 1.131 260 H CA -0.401 55.626 56.048 -0.036 0.000 1.301 260 H CB 1.138 30.892 29.762 -0.013 0.000 1.476 260 H HN 0.466 nan 8.280 nan 0.000 0.529 261 V N 3.247 122.732 119.914 -0.715 0.000 2.524 261 V HA 0.415 4.535 4.120 -0.000 0.000 0.297 261 V C -2.742 173.044 176.094 -0.513 0.000 1.035 261 V CA -2.386 59.623 62.300 -0.486 0.000 0.867 261 V CB 1.097 32.807 31.823 -0.188 0.000 1.004 261 V HN 0.754 nan 8.190 nan 0.000 0.426 262 P HA 0.018 nan 4.420 nan 0.000 0.265 262 P C 1.291 178.718 177.300 0.213 0.000 1.167 262 P CA 1.522 64.693 63.100 0.119 0.000 0.760 262 P CB 0.538 32.413 31.700 0.291 0.000 0.783 263 G N 2.860 111.783 108.800 0.205 0.000 2.911 263 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 263 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 263 G C -0.164 174.938 174.900 0.336 0.000 1.364 263 G CA 0.389 45.605 45.100 0.193 0.000 0.798 263 G HN 0.672 nan 8.290 nan 0.000 0.749 264 H N 0.020 119.131 119.070 0.068 0.000 2.700 264 H HA 0.455 5.011 4.556 -0.000 0.000 0.269 264 H C -0.198 175.096 175.328 -0.056 0.000 1.222 264 H CA -0.480 55.572 56.048 0.007 0.000 1.254 264 H CB 0.896 30.649 29.762 -0.014 0.000 1.413 264 H HN 0.231 nan 8.280 nan 0.000 0.507 265 S N 2.162 117.826 115.700 -0.061 0.000 2.663 265 S HA 0.171 4.641 4.470 -0.000 0.000 0.243 265 S C 1.039 175.163 174.600 -0.792 0.000 1.009 265 S CA 0.232 58.266 58.200 -0.277 0.000 0.988 265 S CB 0.990 64.155 63.200 -0.058 0.000 0.896 265 S HN 0.948 nan 8.310 nan 0.000 0.502 266 G N 2.008 110.398 108.800 -0.683 0.000 2.546 266 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.285 266 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.285 266 G C -0.612 173.787 174.900 -0.835 0.000 1.105 266 G CA -0.610 44.087 45.100 -0.672 0.000 1.189 266 G HN 0.342 nan 8.290 nan 0.000 0.534 267 F N 1.472 121.323 119.950 -0.166 0.000 2.500 267 F HA 0.464 4.991 4.527 -0.000 0.000 0.349 267 F C 1.536 177.162 175.800 -0.290 0.000 1.127 267 F CA -1.818 56.081 58.000 -0.169 0.000 0.998 267 F CB 0.816 39.764 39.000 -0.087 0.000 1.237 267 F HN 0.059 nan 8.300 nan 0.000 0.439 268 I N 1.760 122.232 120.570 -0.163 0.000 2.121 268 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 268 I C 2.423 178.215 176.117 -0.542 0.000 1.047 268 I CA 2.087 63.203 61.300 -0.306 0.000 1.308 268 I CB -1.578 36.277 38.000 -0.242 0.000 1.015 268 I HN 0.767 nan 8.210 nan 0.000 0.410 269 G N 1.023 109.367 108.800 -0.760 0.000 2.628 269 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.217 269 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.217 269 G C 1.508 175.904 174.900 -0.840 0.000 1.240 269 G CA 1.249 45.458 45.100 -1.486 0.000 0.792 269 G HN 0.528 nan 8.290 nan 0.000 0.593 270 N N 0.468 118.974 118.700 -0.322 0.000 2.137 270 N HA -0.143 4.596 4.740 -0.000 0.000 0.190 270 N C 2.171 177.659 175.510 -0.038 0.000 1.017 270 N CA 1.478 54.553 53.050 0.041 0.000 0.859 270 N CB -0.141 38.489 38.487 0.239 0.000 1.002 270 N HN 0.546 nan 8.380 nan 0.000 0.428 271 E N 0.482 120.555 120.200 -0.212 0.000 2.023 271 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 271 E C 1.850 178.331 176.600 -0.199 0.000 1.003 271 E CA 0.941 57.193 56.400 -0.247 0.000 0.809 271 E CB -0.130 29.363 29.700 -0.345 0.000 0.755 271 E HN 0.397 nan 8.360 nan 0.000 0.449 272 E N 0.599 120.565 120.200 -0.390 0.000 2.058 272 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 272 E C 2.062 178.546 176.600 -0.194 0.000 0.997 272 E CA 1.117 57.271 56.400 -0.410 0.000 0.801 272 E CB -0.331 28.756 29.700 -1.023 0.000 0.746 272 E HN 0.241 nan 8.360 nan 0.000 0.450 273 A N 1.468 124.186 122.820 -0.170 0.000 1.877 273 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 273 A C 2.049 179.666 177.584 0.056 0.000 1.186 273 A CA 2.091 54.148 52.037 0.034 0.000 0.620 273 A CB -0.839 18.222 19.000 0.100 0.000 0.822 273 A HN 0.292 nan 8.150 nan 0.000 0.443 274 D N -0.699 119.740 120.400 0.064 0.000 2.133 274 D HA -0.261 4.379 4.640 -0.000 0.000 0.192 274 D C 2.100 178.440 176.300 0.066 0.000 1.001 274 D CA 1.932 55.988 54.000 0.094 0.000 0.844 274 D CB -0.146 40.769 40.800 0.191 0.000 0.944 274 D HN 0.505 nan 8.370 nan 0.000 0.447 275 R N -0.046 120.479 120.500 0.042 0.000 2.103 275 R HA -0.154 4.185 4.340 -0.000 0.000 0.234 275 R C 2.509 178.838 176.300 0.048 0.000 1.132 275 R CA 1.725 57.845 56.100 0.034 0.000 0.925 275 R CB -0.626 29.677 30.300 0.004 0.000 0.842 275 R HN 0.282 nan 8.270 nan 0.000 0.430 276 L N 0.611 121.872 121.223 0.062 0.000 2.081 276 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 276 L C 2.824 179.737 176.870 0.072 0.000 1.080 276 L CA 1.358 56.246 54.840 0.081 0.000 0.754 276 L CB -0.662 41.467 42.059 0.117 0.000 0.893 276 L HN 0.457 nan 8.230 nan 0.000 0.433 277 A N 0.114 122.975 122.820 0.069 0.000 1.877 277 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 277 A C 2.414 180.027 177.584 0.049 0.000 1.186 277 A CA 1.413 53.487 52.037 0.062 0.000 0.620 277 A CB -0.458 18.580 19.000 0.063 0.000 0.822 277 A HN 0.310 nan 8.150 nan 0.000 0.443 278 R N -0.413 120.113 120.500 0.044 0.000 2.091 278 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 278 R C 1.737 178.058 176.300 0.035 0.000 1.136 278 R CA 1.318 57.439 56.100 0.034 0.000 0.959 278 R CB -0.469 29.849 30.300 0.031 0.000 0.856 278 R HN 0.497 nan 8.270 nan 0.000 0.437 279 E N 0.031 120.256 120.200 0.041 0.000 2.333 279 E HA -0.097 4.252 4.350 -0.000 0.000 0.198 279 E C 1.947 178.572 176.600 0.042 0.000 1.007 279 E CA 0.991 57.416 56.400 0.042 0.000 0.845 279 E CB -0.232 29.498 29.700 0.050 0.000 0.766 279 E HN 0.500 nan 8.360 nan 0.000 0.507 280 G N 1.194 110.021 108.800 0.045 0.000 2.404 280 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 280 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 280 G C 1.228 176.148 174.900 0.033 0.000 1.174 280 G CA 1.064 46.190 45.100 0.044 0.000 0.780 280 G HN 0.416 nan 8.290 nan 0.000 0.537 281 A N -0.274 122.563 122.820 0.027 0.000 3.364 281 A HA 0.649 4.968 4.320 -0.000 0.000 0.157 281 A C 1.178 178.774 177.584 0.020 0.000 1.964 281 A CA 1.765 53.814 52.037 0.020 0.000 1.162 281 A CB -0.816 18.193 19.000 0.016 0.000 1.836 281 A HN 1.803 nan 8.150 nan 0.000 0.802 282 K N -4.083 116.326 120.400 0.016 0.000 6.750 282 K HA 0.457 4.776 4.320 -0.000 0.000 0.600 282 K C -0.301 176.307 176.600 0.013 0.000 2.563 282 K CA 2.019 58.315 56.287 0.015 0.000 2.004 282 K CB -2.408 30.103 32.500 0.019 0.000 2.501 282 K HN 2.508 nan 8.250 nan 0.000 0.183 283 Q N 0.000 119.807 119.800 0.011 0.000 2.315 283 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 283 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 283 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481