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 2qkb_1_A DATA FIRST_RESID 133 DATA SEQUENCE GSHXGDFVVV YTDGCCSSNG RRRPRAGIGV YWGPGHPLNV GIRLPGRQTN DATA SEQUENCE QRAEIHAACK AIEQAKTQNI NKLVLYTNSX FTINGITNWV QGWKKNGWKT DATA SEQUENCE SAGKEVINKE DFVALERLTQ GXDIQWXHVP GHSGFIGNEE ADRLAREGAK DATA SEQUENCE QS 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 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 133 G C 0.000 174.995 174.900 0.158 0.000 0.946 133 G CA 0.000 45.248 45.100 0.246 0.000 0.502 134 S N 0.136 115.945 115.700 0.183 0.000 2.536 134 S HA 0.908 5.375 4.470 -0.004 0.000 0.298 134 S C -0.381 174.301 174.600 0.138 0.000 1.083 134 S CA -0.619 57.635 58.200 0.090 0.000 0.995 134 S CB 1.386 64.671 63.200 0.141 0.000 1.058 134 S HN 1.135 nan 8.310 nan 0.000 0.488 138 D N 0.346 120.890 120.400 0.239 0.000 2.340 138 D HA 0.231 4.869 4.640 -0.004 0.000 0.217 138 D C -0.407 175.903 176.300 0.016 0.000 1.081 138 D CA 0.091 54.125 54.000 0.058 0.000 0.842 138 D CB 0.425 41.196 40.800 -0.049 0.000 0.934 138 D HN 0.052 nan 8.370 nan 0.000 0.511 139 F N 1.620 121.573 119.950 0.004 0.000 2.415 139 F HA 0.233 4.760 4.527 0.001 0.000 0.348 139 F C 0.468 176.303 175.800 0.058 0.000 1.119 139 F CA -1.585 56.416 58.000 0.003 0.000 1.069 139 F CB 1.742 40.717 39.000 -0.042 0.000 1.124 139 F HN -0.285 nan 8.300 nan 0.000 0.472 140 V N 5.360 125.397 119.914 0.205 0.000 2.583 140 V HA 0.498 4.615 4.120 -0.004 0.000 0.287 140 V C -0.513 175.687 176.094 0.177 0.000 1.051 140 V CA -0.437 62.004 62.300 0.235 0.000 1.010 140 V CB 1.191 33.163 31.823 0.249 0.000 0.988 140 V HN 0.491 nan 8.190 nan 0.000 0.478 141 V N 6.904 126.915 119.914 0.162 0.000 2.498 141 V HA 0.476 4.593 4.120 -0.004 0.000 0.279 141 V C 0.210 176.294 176.094 -0.016 0.000 1.048 141 V CA 0.037 62.361 62.300 0.040 0.000 0.967 141 V CB 1.242 33.149 31.823 0.141 0.000 0.988 141 V HN 0.829 nan 8.190 nan 0.000 0.473 142 V N 5.849 125.598 119.914 -0.276 0.000 2.925 142 V HA 0.617 4.734 4.120 -0.004 0.000 0.311 142 V C -1.671 174.184 176.094 -0.398 0.000 1.104 142 V CA -0.572 61.448 62.300 -0.466 0.000 0.954 142 V CB 2.417 33.588 31.823 -1.087 0.000 1.022 142 V HN 0.762 nan 8.190 nan 0.000 0.427 143 Y N 3.194 123.355 120.300 -0.231 0.000 2.393 143 Y HA 0.727 5.275 4.550 -0.004 0.000 0.341 143 Y C 0.580 176.407 175.900 -0.122 0.000 0.988 143 Y CA -0.348 57.714 58.100 -0.063 0.000 1.078 143 Y CB 2.344 40.843 38.460 0.064 0.000 1.203 143 Y HN 0.752 nan 8.280 nan 0.000 0.453 144 T N -0.925 113.665 114.554 0.061 0.000 2.906 144 T HA 0.734 5.082 4.350 -0.004 0.000 0.295 144 T C -1.535 173.222 174.700 0.093 0.000 1.075 144 T CA -0.704 61.420 62.100 0.041 0.000 1.005 144 T CB 2.566 71.432 68.868 -0.003 0.000 1.136 144 T HN 0.562 nan 8.240 nan 0.000 0.498 145 D N -1.118 119.337 120.400 0.091 0.000 2.706 145 D HA 0.584 5.221 4.640 -0.004 0.000 0.227 145 D C -0.504 175.854 176.300 0.095 0.000 1.233 145 D CA -0.148 53.912 54.000 0.100 0.000 0.768 145 D CB 1.672 42.529 40.800 0.096 0.000 1.490 145 D HN 0.998 nan 8.370 nan 0.000 0.458 146 G N -0.117 108.743 108.800 0.100 0.000 2.537 146 G HA2 0.713 4.671 3.960 -0.004 0.000 0.308 146 G HA3 0.713 4.671 3.960 -0.004 0.000 0.308 146 G C -0.477 174.472 174.900 0.082 0.000 1.237 146 G CA -0.295 44.859 45.100 0.091 0.000 0.968 146 G HN 1.100 nan 8.290 nan 0.000 0.481 147 C N -2.172 117.169 119.300 0.068 0.000 3.332 147 C HA 0.873 5.330 4.460 -0.004 0.000 0.329 147 C C -0.871 174.146 174.990 0.046 0.000 1.434 147 C CA -1.232 57.822 59.018 0.060 0.000 1.314 147 C CB 1.286 29.060 27.740 0.057 0.000 1.664 147 C HN 1.341 nan 8.230 nan 0.000 0.457 148 C N 3.150 122.473 119.300 0.039 0.000 3.029 148 C HA 0.644 5.101 4.460 -0.004 0.000 0.396 148 C C -0.018 174.987 174.990 0.024 0.000 1.072 148 C CA 0.318 59.352 59.018 0.027 0.000 1.269 148 C CB 0.163 27.916 27.740 0.021 0.000 1.684 148 C HN 1.511 nan 8.230 nan 0.000 0.510 149 S N 3.809 119.521 115.700 0.021 0.000 2.564 149 S HA 0.517 4.985 4.470 -0.004 0.000 0.278 149 S C 0.654 175.262 174.600 0.013 0.000 1.333 149 S CA 0.517 58.727 58.200 0.018 0.000 1.048 149 S CB 1.300 64.509 63.200 0.015 0.000 0.900 149 S HN 1.744 nan 8.310 nan 0.000 0.505 150 S N 0.735 116.442 115.700 0.012 0.000 3.749 150 S HA -0.193 4.275 4.470 -0.004 0.000 0.348 150 S C 0.053 174.657 174.600 0.006 0.000 1.045 150 S CA 0.613 58.818 58.200 0.008 0.000 1.051 150 S CB -1.909 61.295 63.200 0.006 0.000 0.898 150 S HN 0.974 nan 8.310 nan 0.000 0.472 151 N N 1.269 119.973 118.700 0.007 0.000 2.434 151 N HA 0.402 5.139 4.740 -0.004 0.000 0.268 151 N C 1.025 176.534 175.510 -0.002 0.000 1.256 151 N CA 1.756 54.807 53.050 0.002 0.000 0.914 151 N CB 0.187 38.675 38.487 0.002 0.000 1.088 151 N HN 0.720 nan 8.380 nan 0.000 0.478 152 G N 2.229 111.026 108.800 -0.005 0.000 2.136 152 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.242 152 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.242 152 G C 0.400 175.298 174.900 -0.003 0.000 0.989 152 G CA 0.344 45.441 45.100 -0.006 0.000 0.682 152 G HN 0.639 nan 8.290 nan 0.000 0.522 153 R N -1.627 118.872 120.500 -0.001 0.000 3.139 153 R HA 0.691 5.029 4.340 -0.004 0.000 0.218 153 R C 1.547 177.847 176.300 -0.001 0.000 1.637 153 R CA -0.625 55.475 56.100 -0.000 0.000 0.971 153 R CB 0.434 30.735 30.300 0.002 0.000 2.211 153 R HN 0.045 nan 8.270 nan 0.000 0.535 154 R N 0.037 120.537 120.500 -0.000 0.000 2.173 154 R HA 0.138 4.475 4.340 -0.004 0.000 0.208 154 R C 0.373 176.673 176.300 -0.001 0.000 1.035 154 R CA 0.927 57.027 56.100 -0.001 0.000 1.004 154 R CB 0.433 30.733 30.300 -0.000 0.000 0.917 154 R HN 0.191 nan 8.270 nan 0.000 0.462 155 R N 0.646 121.147 120.500 0.001 0.000 2.564 155 R HA 0.277 4.614 4.340 -0.004 0.000 0.282 155 R C -2.615 173.686 176.300 0.002 0.000 1.573 155 R CA -1.747 54.353 56.100 0.001 0.000 1.588 155 R CB 1.624 31.925 30.300 0.001 0.000 1.154 155 R HN 0.020 nan 8.270 nan 0.000 0.606 156 P HA 0.128 nan 4.420 nan 0.000 0.275 156 P C -0.770 176.532 177.300 0.003 0.000 1.227 156 P CA -0.276 62.825 63.100 0.002 0.000 0.781 156 P CB 0.822 32.522 31.700 -0.000 0.000 0.906 157 R N 1.930 122.434 120.500 0.006 0.000 2.435 157 R HA 0.714 5.052 4.340 -0.004 0.000 0.308 157 R C -0.910 175.398 176.300 0.013 0.000 0.975 157 R CA -0.756 55.348 56.100 0.008 0.000 0.867 157 R CB 2.086 32.391 30.300 0.009 0.000 1.171 157 R HN 0.452 nan 8.270 nan 0.000 0.470 158 A N 1.756 124.583 122.820 0.012 0.000 2.337 158 A HA 0.868 5.186 4.320 -0.004 0.000 0.329 158 A C -0.205 177.393 177.584 0.024 0.000 1.146 158 A CA -0.665 51.384 52.037 0.019 0.000 0.800 158 A CB 1.745 20.755 19.000 0.016 0.000 1.220 158 A HN 0.753 nan 8.150 nan 0.000 0.472 159 G N 0.335 109.157 108.800 0.036 0.000 2.619 159 G HA2 0.644 4.601 3.960 -0.004 0.000 0.296 159 G HA3 0.644 4.601 3.960 -0.004 0.000 0.296 159 G C -0.611 174.325 174.900 0.060 0.000 1.334 159 G CA -0.559 44.566 45.100 0.043 0.000 0.934 159 G HN 1.294 nan 8.290 nan 0.000 0.476 160 I N -1.346 119.264 120.570 0.067 0.000 2.648 160 I HA 0.975 5.142 4.170 -0.004 0.000 0.304 160 I C 0.061 176.228 176.117 0.083 0.000 1.009 160 I CA -1.259 60.091 61.300 0.084 0.000 1.114 160 I CB 2.643 40.703 38.000 0.100 0.000 1.293 160 I HN 0.736 nan 8.210 nan 0.000 0.449 161 G N 3.538 112.390 108.800 0.086 0.000 2.753 161 G HA2 0.535 4.492 3.960 -0.004 0.000 0.295 161 G HA3 0.535 4.492 3.960 -0.004 0.000 0.295 161 G C -1.861 173.093 174.900 0.089 0.000 1.437 161 G CA -0.597 44.558 45.100 0.092 0.000 1.094 161 G HN 0.861 nan 8.290 nan 0.000 0.540 162 V N 2.824 122.799 119.914 0.101 0.000 2.638 162 V HA 0.837 4.955 4.120 -0.004 0.000 0.306 162 V C -1.958 174.196 176.094 0.100 0.000 1.052 162 V CA -1.088 61.231 62.300 0.031 0.000 0.885 162 V CB 1.573 33.361 31.823 -0.058 0.000 0.999 162 V HN 0.844 nan 8.190 nan 0.000 0.424 163 Y N 5.952 126.189 120.300 -0.104 0.000 2.331 163 Y HA 0.546 5.094 4.550 -0.003 0.000 0.334 163 Y C -0.359 175.493 175.900 -0.081 0.000 0.960 163 Y CA -0.448 57.645 58.100 -0.012 0.000 1.130 163 Y CB 2.063 40.514 38.460 -0.014 0.000 1.164 163 Y HN 0.837 nan 8.280 nan 0.000 0.458 164 W N 3.399 124.390 121.300 -0.515 0.000 2.993 164 W HA 0.568 5.226 4.660 -0.004 0.000 0.290 164 W C 0.679 176.892 176.519 -0.510 0.000 1.203 164 W CA 0.649 57.678 57.345 -0.525 0.000 1.582 164 W CB 1.092 29.930 29.460 -1.038 0.000 1.033 164 W HN 0.883 nan 8.180 nan 0.000 0.594 165 G N -1.141 107.226 108.800 -0.721 0.000 2.320 165 G HA2 0.220 4.178 3.960 -0.004 0.000 0.297 165 G HA3 0.220 4.178 3.960 -0.004 0.000 0.297 165 G C -3.231 171.433 174.900 -0.394 0.000 1.344 165 G CA -1.300 43.519 45.100 -0.468 0.000 0.851 165 G HN -0.489 nan 8.290 nan 0.000 0.567 166 P HA 0.359 nan 4.420 nan 0.000 0.267 166 P C 0.975 178.321 177.300 0.077 0.000 1.209 166 P CA 1.757 64.939 63.100 0.136 0.000 0.763 166 P CB 0.990 32.771 31.700 0.134 0.000 0.816 167 G N 1.879 110.736 108.800 0.095 0.000 2.233 167 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.270 167 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.270 167 G C 0.390 175.314 174.900 0.040 0.000 1.011 167 G CA -0.099 45.037 45.100 0.061 0.000 0.762 167 G HN 0.735 nan 8.290 nan 0.000 0.511 168 H N 1.354 120.401 119.070 -0.038 0.000 2.848 168 H HA 0.170 4.722 4.556 -0.005 0.000 0.341 168 H C -0.366 174.937 175.328 -0.042 0.000 1.060 168 H CA -0.611 55.405 56.048 -0.053 0.000 1.444 168 H CB 1.445 31.170 29.762 -0.062 0.000 1.446 168 H HN 0.162 nan 8.280 nan 0.000 0.583 169 P HA -0.150 nan 4.420 nan 0.000 0.219 169 P C 1.338 178.703 177.300 0.107 0.000 1.146 169 P CA 0.531 63.634 63.100 0.004 0.000 0.808 169 P CB 0.480 32.111 31.700 -0.114 0.000 0.779 170 L N -0.623 120.762 121.223 0.270 0.000 2.599 170 L HA 0.120 4.457 4.340 -0.004 0.000 0.230 170 L C 0.635 177.633 176.870 0.213 0.000 1.141 170 L CA 0.348 55.181 54.840 -0.011 0.000 0.877 170 L CB -1.643 39.944 42.059 -0.788 0.000 1.009 170 L HN -0.107 nan 8.230 nan 0.000 0.447 171 N N 0.389 119.255 118.700 0.276 0.000 2.492 171 N HA 0.275 5.013 4.740 -0.004 0.000 0.262 171 N C -0.182 175.462 175.510 0.224 0.000 1.202 171 N CA 0.178 53.407 53.050 0.298 0.000 0.926 171 N CB 1.329 39.955 38.487 0.231 0.000 1.078 171 N HN -0.006 nan 8.380 nan 0.000 0.454 172 V N -1.739 118.304 119.914 0.214 0.000 3.049 172 V HA 0.985 5.103 4.120 -0.004 0.000 0.309 172 V C 0.038 176.211 176.094 0.131 0.000 1.148 172 V CA -1.036 61.357 62.300 0.155 0.000 0.990 172 V CB 1.876 33.788 31.823 0.149 0.000 1.039 172 V HN 0.602 nan 8.190 nan 0.000 0.430 173 G N 3.838 112.699 108.800 0.102 0.000 2.738 173 G HA2 0.685 4.643 3.960 -0.004 0.000 0.281 173 G HA3 0.685 4.643 3.960 -0.004 0.000 0.281 173 G C -0.951 173.990 174.900 0.069 0.000 1.527 173 G CA -0.203 44.948 45.100 0.085 0.000 1.132 173 G HN 1.529 nan 8.290 nan 0.000 0.569 174 I N -1.426 119.183 120.570 0.066 0.000 3.145 174 I HA 0.852 5.019 4.170 -0.004 0.000 0.313 174 I C -0.449 175.694 176.117 0.043 0.000 1.122 174 I CA -1.823 59.508 61.300 0.053 0.000 0.987 174 I CB 2.166 40.199 38.000 0.054 0.000 1.236 174 I HN 0.283 nan 8.210 nan 0.000 0.453 175 R N 2.238 122.757 120.500 0.031 0.000 2.389 175 R HA 0.404 4.741 4.340 -0.004 0.000 0.295 175 R C -0.928 175.380 176.300 0.012 0.000 1.075 175 R CA -0.381 55.731 56.100 0.021 0.000 1.005 175 R CB 0.738 31.047 30.300 0.014 0.000 0.987 175 R HN 0.691 nan 8.270 nan 0.000 0.452 176 L N 7.605 128.832 121.223 0.006 0.000 2.369 176 L HA 0.414 4.751 4.340 -0.004 0.000 0.279 176 L C -2.262 174.579 176.870 -0.049 0.000 1.108 176 L CA -1.606 53.222 54.840 -0.019 0.000 0.852 176 L CB 0.507 42.560 42.059 -0.010 0.000 1.169 176 L HN 0.656 nan 8.230 nan 0.000 0.452 177 P HA 0.525 nan 4.420 nan 0.000 0.274 177 P C 0.073 177.310 177.300 -0.106 0.000 1.231 177 P CA 0.316 63.372 63.100 -0.073 0.000 0.790 177 P CB 0.973 32.632 31.700 -0.069 0.000 0.951 178 G N 0.786 109.542 108.800 -0.073 0.000 2.545 178 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.216 178 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.216 178 G C -0.717 174.152 174.900 -0.051 0.000 1.314 178 G CA -0.846 44.211 45.100 -0.071 0.000 0.906 178 G HN 0.670 nan 8.290 nan 0.000 0.563 179 R N 0.982 121.456 120.500 -0.044 0.000 2.480 179 R HA 0.086 4.424 4.340 -0.004 0.000 0.303 179 R C 0.109 176.395 176.300 -0.023 0.000 0.985 179 R CA 0.226 56.310 56.100 -0.026 0.000 1.051 179 R CB 0.097 30.386 30.300 -0.017 0.000 0.935 179 R HN 0.461 nan 8.270 nan 0.000 0.410 180 Q N 3.126 122.916 119.800 -0.016 0.000 2.361 180 Q HA 0.123 4.461 4.340 -0.004 0.000 0.250 180 Q C 0.033 176.031 176.000 -0.004 0.000 1.023 180 Q CA 0.076 55.874 55.803 -0.009 0.000 0.915 180 Q CB 1.370 30.104 28.738 -0.006 0.000 1.238 180 Q HN 0.687 nan 8.270 nan 0.000 0.451 181 T N -1.498 113.056 114.554 0.001 0.000 2.853 181 T HA 0.233 4.581 4.350 -0.004 0.000 0.311 181 T C 0.993 175.696 174.700 0.006 0.000 1.307 181 T CA -0.780 61.318 62.100 -0.003 0.000 1.019 181 T CB 0.956 69.815 68.868 -0.016 0.000 1.264 181 T HN 0.409 nan 8.240 nan 0.000 0.497 182 N N 1.415 120.112 118.700 -0.005 0.000 2.069 182 N HA -0.220 4.517 4.740 -0.004 0.000 0.191 182 N C 1.401 176.917 175.510 0.010 0.000 1.031 182 N CA 1.489 54.544 53.050 0.007 0.000 0.852 182 N CB -0.655 37.830 38.487 -0.003 0.000 1.018 182 N HN 0.654 nan 8.380 nan 0.000 0.423 183 Q N 0.857 120.626 119.800 -0.052 0.000 2.045 183 Q HA -0.086 4.252 4.340 -0.004 0.000 0.206 183 Q C 2.248 178.297 176.000 0.082 0.000 0.991 183 Q CA 1.454 57.216 55.803 -0.068 0.000 0.851 183 Q CB -0.444 28.122 28.738 -0.287 0.000 0.911 183 Q HN 0.607 nan 8.270 nan 0.000 0.418 184 R N 0.155 120.704 120.500 0.083 0.000 2.092 184 R HA -0.019 4.319 4.340 -0.004 0.000 0.231 184 R C 2.294 178.713 176.300 0.197 0.000 1.119 184 R CA 1.045 57.245 56.100 0.167 0.000 0.970 184 R CB -0.389 29.991 30.300 0.134 0.000 0.864 184 R HN 0.242 nan 8.270 nan 0.000 0.440 185 A N 1.443 124.336 122.820 0.122 0.000 1.933 185 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 185 A C 1.916 179.580 177.584 0.133 0.000 1.175 185 A CA 1.212 53.322 52.037 0.122 0.000 0.628 185 A CB -0.161 18.887 19.000 0.080 0.000 0.814 185 A HN 0.161 nan 8.150 nan 0.000 0.444 186 E N -0.189 120.085 120.200 0.124 0.000 2.072 186 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 186 E C 1.969 178.643 176.600 0.123 0.000 0.985 186 E CA 1.068 57.550 56.400 0.137 0.000 0.801 186 E CB -0.369 29.431 29.700 0.167 0.000 0.750 186 E HN 0.700 nan 8.360 nan 0.000 0.452 187 I N 0.835 121.451 120.570 0.077 0.000 2.202 187 I HA -0.244 3.924 4.170 -0.004 0.000 0.242 187 I C 2.439 178.485 176.117 -0.119 0.000 1.091 187 I CA 1.078 62.333 61.300 -0.075 0.000 1.368 187 I CB -0.259 37.565 38.000 -0.294 0.000 1.058 187 I HN 0.137 nan 8.210 nan 0.000 0.410 188 H N 0.149 119.237 119.070 0.030 0.000 2.491 188 H HA 0.012 4.566 4.556 -0.004 0.000 0.290 188 H C 2.237 177.601 175.328 0.061 0.000 1.050 188 H CA 1.293 57.366 56.048 0.042 0.000 1.309 188 H CB 0.041 29.820 29.762 0.029 0.000 1.392 188 H HN 0.372 nan 8.280 nan 0.000 0.554 189 A N 0.858 123.764 122.820 0.144 0.000 1.968 189 A HA 0.023 4.341 4.320 -0.004 0.000 0.217 189 A C 2.631 180.264 177.584 0.082 0.000 1.169 189 A CA 1.177 53.281 52.037 0.112 0.000 0.638 189 A CB -0.431 18.630 19.000 0.102 0.000 0.812 189 A HN 0.395 nan 8.150 nan 0.000 0.446 190 A N -1.028 121.847 122.820 0.092 0.000 1.968 190 A HA -0.079 4.238 4.320 -0.004 0.000 0.217 190 A C 2.237 179.873 177.584 0.085 0.000 1.169 190 A CA 1.440 53.538 52.037 0.101 0.000 0.638 190 A CB -1.120 18.040 19.000 0.267 0.000 0.812 190 A HN 0.569 nan 8.150 nan 0.000 0.446 191 C N -0.593 118.747 119.300 0.066 0.000 2.436 191 C HA -0.076 4.381 4.460 -0.004 0.000 0.277 191 C C 2.677 177.720 174.990 0.088 0.000 1.241 191 C CA 1.518 60.573 59.018 0.062 0.000 1.721 191 C CB -0.827 26.917 27.740 0.006 0.000 2.043 191 C HN 0.692 nan 8.230 nan 0.000 0.472 192 K N 1.877 122.340 120.400 0.104 0.000 2.059 192 K HA -0.156 4.162 4.320 -0.004 0.000 0.212 192 K C 2.014 178.697 176.600 0.139 0.000 1.050 192 K CA 2.212 58.573 56.287 0.122 0.000 0.927 192 K CB -0.726 31.851 32.500 0.128 0.000 0.714 192 K HN 0.396 nan 8.250 nan 0.000 0.447 193 A N 0.824 123.700 122.820 0.093 0.000 1.908 193 A HA -0.145 4.172 4.320 -0.004 0.000 0.218 193 A C 2.144 179.821 177.584 0.155 0.000 1.181 193 A CA 1.797 53.885 52.037 0.085 0.000 0.627 193 A CB -0.642 18.245 19.000 -0.187 0.000 0.818 193 A HN 0.348 nan 8.150 nan 0.000 0.445 194 I N -0.304 120.310 120.570 0.073 0.000 2.252 194 I HA -0.212 3.955 4.170 -0.004 0.000 0.245 194 I C 2.344 178.527 176.117 0.110 0.000 1.102 194 I CA 1.567 62.912 61.300 0.076 0.000 1.385 194 I CB -1.575 36.459 38.000 0.057 0.000 1.064 194 I HN 0.472 nan 8.210 nan 0.000 0.414 195 E N 0.876 121.142 120.200 0.110 0.000 2.038 195 E HA -0.264 4.083 4.350 -0.004 0.000 0.195 195 E C 2.222 178.883 176.600 0.102 0.000 1.000 195 E CA 1.328 57.785 56.400 0.096 0.000 0.803 195 E CB -0.183 29.573 29.700 0.094 0.000 0.750 195 E HN 0.530 nan 8.360 nan 0.000 0.448 196 Q N 0.112 120.003 119.800 0.151 0.000 2.096 196 Q HA -0.254 4.084 4.340 -0.004 0.000 0.208 196 Q C 2.295 178.340 176.000 0.074 0.000 0.993 196 Q CA 1.505 57.388 55.803 0.132 0.000 0.862 196 Q CB -0.304 28.597 28.738 0.273 0.000 0.915 196 Q HN 0.274 nan 8.270 nan 0.000 0.416 197 A N 1.568 124.499 122.820 0.185 0.000 1.865 197 A HA -0.245 4.073 4.320 -0.004 0.000 0.217 197 A C 1.979 179.587 177.584 0.041 0.000 1.191 197 A CA 1.773 53.892 52.037 0.137 0.000 0.623 197 A CB -0.445 18.691 19.000 0.227 0.000 0.826 197 A HN 0.225 nan 8.150 nan 0.000 0.444 198 K N -1.094 119.334 120.400 0.047 0.000 2.074 198 K HA -0.138 4.180 4.320 -0.004 0.000 0.209 198 K C 2.052 178.653 176.600 0.003 0.000 1.048 198 K CA 1.743 58.043 56.287 0.021 0.000 0.926 198 K CB -0.528 31.991 32.500 0.030 0.000 0.713 198 K HN 0.452 nan 8.250 nan 0.000 0.444 199 T N 1.200 115.756 114.554 0.003 0.000 2.822 199 T HA -0.125 4.223 4.350 -0.004 0.000 0.270 199 T C 1.313 175.988 174.700 -0.043 0.000 1.064 199 T CA 1.187 63.277 62.100 -0.017 0.000 1.131 199 T CB -0.015 68.842 68.868 -0.018 0.000 0.858 199 T HN 0.180 nan 8.240 nan 0.000 0.483 200 Q N 0.417 120.180 119.800 -0.061 0.000 2.204 200 Q HA 0.257 4.594 4.340 -0.004 0.000 0.209 200 Q C 0.210 176.176 176.000 -0.056 0.000 0.861 200 Q CA -0.130 55.625 55.803 -0.081 0.000 0.971 200 Q CB 0.028 28.681 28.738 -0.140 0.000 1.095 200 Q HN 0.437 nan 8.270 nan 0.000 0.486 201 N N 0.547 119.224 118.700 -0.038 0.000 2.740 201 N HA -0.180 4.558 4.740 -0.004 0.000 0.248 201 N C -1.162 174.324 175.510 -0.040 0.000 1.062 201 N CA 0.402 53.431 53.050 -0.034 0.000 0.704 201 N CB -0.994 37.471 38.487 -0.036 0.000 0.968 201 N HN 0.319 nan 8.380 nan 0.000 0.547 202 I N 0.230 120.781 120.570 -0.031 0.000 2.392 202 I HA 0.232 4.400 4.170 -0.004 0.000 0.295 202 I C 1.219 177.311 176.117 -0.043 0.000 0.985 202 I CA -0.580 60.699 61.300 -0.035 0.000 1.221 202 I CB 1.427 39.432 38.000 0.007 0.000 1.366 202 I HN 0.269 nan 8.210 nan 0.000 0.467 203 N N 4.267 122.913 118.700 -0.091 0.000 2.168 203 N HA 0.088 4.826 4.740 -0.004 0.000 0.216 203 N C -0.161 175.243 175.510 -0.176 0.000 1.259 203 N CA -0.285 52.704 53.050 -0.102 0.000 0.902 203 N CB 0.859 39.288 38.487 -0.096 0.000 1.079 203 N HN 0.469 nan 8.380 nan 0.000 0.507 204 K N 0.839 121.065 120.400 -0.289 0.000 2.323 204 K HA 0.527 4.845 4.320 -0.004 0.000 0.259 204 K C -1.607 174.843 176.600 -0.251 0.000 0.947 204 K CA -0.581 55.354 56.287 -0.586 0.000 0.819 204 K CB 2.414 34.139 32.500 -1.291 0.000 1.109 204 K HN -0.042 nan 8.250 nan 0.000 0.429 205 L N 2.491 123.746 121.223 0.053 0.000 2.513 205 L HA 0.363 4.701 4.340 -0.004 0.000 0.261 205 L C -1.612 175.277 176.870 0.032 0.000 0.945 205 L CA -0.664 54.217 54.840 0.069 0.000 0.848 205 L CB 2.426 44.437 42.059 -0.079 0.000 1.334 205 L HN 0.364 nan 8.230 nan 0.000 0.407 206 V N 5.456 125.306 119.914 -0.107 0.000 2.311 206 V HA 0.418 4.536 4.120 -0.004 0.000 0.275 206 V C -0.198 175.552 176.094 -0.574 0.000 1.022 206 V CA -0.417 61.655 62.300 -0.380 0.000 0.830 206 V CB 1.404 32.971 31.823 -0.426 0.000 1.012 206 V HN 0.601 nan 8.190 nan 0.000 0.452 207 L N 6.335 127.165 121.223 -0.656 0.000 2.257 207 L HA 0.527 4.865 4.340 -0.004 0.000 0.290 207 L C -1.050 175.486 176.870 -0.557 0.000 1.044 207 L CA -0.352 54.099 54.840 -0.648 0.000 0.810 207 L CB 0.654 42.220 42.059 -0.822 0.000 1.193 207 L HN 0.536 nan 8.230 nan 0.000 0.425 208 Y N 3.665 123.676 120.300 -0.482 0.000 2.341 208 Y HA 0.416 4.964 4.550 -0.003 0.000 0.340 208 Y C 0.517 176.277 175.900 -0.234 0.000 0.997 208 Y CA -0.254 57.586 58.100 -0.433 0.000 1.149 208 Y CB 1.892 39.857 38.460 -0.825 0.000 1.171 208 Y HN 0.483 nan 8.280 nan 0.000 0.494 209 T N 1.577 116.178 114.554 0.078 0.000 2.900 209 T HA 0.183 4.531 4.350 -0.004 0.000 0.303 209 T C 0.084 174.819 174.700 0.059 0.000 1.142 209 T CA -0.976 61.184 62.100 0.099 0.000 1.007 209 T CB 0.762 69.732 68.868 0.171 0.000 1.156 209 T HN 0.708 nan 8.240 nan 0.000 0.490 210 N N 1.870 120.604 118.700 0.057 0.000 2.314 210 N HA 0.193 4.931 4.740 -0.004 0.000 0.200 210 N C 0.369 176.047 175.510 0.280 0.000 1.135 210 N CA -0.332 52.734 53.050 0.027 0.000 0.835 210 N CB 0.367 38.868 38.487 0.024 0.000 0.989 210 N HN 0.313 nan 8.380 nan 0.000 0.478 214 T N 2.638 117.325 114.554 0.223 0.000 2.674 214 T HA -0.098 4.249 4.350 -0.004 0.000 0.265 214 T C 1.905 176.482 174.700 -0.204 0.000 1.039 214 T CA 2.396 64.532 62.100 0.059 0.000 1.150 214 T CB -0.401 68.547 68.868 0.134 0.000 0.864 214 T HN 0.297 nan 8.240 nan 0.000 0.427 215 I N 1.261 121.704 120.570 -0.212 0.000 2.076 215 I HA -0.242 3.926 4.170 -0.004 0.000 0.237 215 I C 2.421 178.174 176.117 -0.606 0.000 1.059 215 I CA 1.578 62.644 61.300 -0.389 0.000 1.317 215 I CB -0.455 37.468 38.000 -0.129 0.000 1.037 215 I HN 0.315 nan 8.210 nan 0.000 0.398 216 N N 0.242 118.524 118.700 -0.698 0.000 2.061 216 N HA -0.196 4.541 4.740 -0.004 0.000 0.193 216 N C 1.891 176.524 175.510 -1.462 0.000 1.030 216 N CA 1.284 53.604 53.050 -1.216 0.000 0.856 216 N CB -0.363 37.081 38.487 -1.739 0.000 1.023 216 N HN 0.474 nan 8.380 nan 0.000 0.424 217 G N 1.116 109.245 108.800 -1.118 0.000 2.480 217 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.216 217 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.216 217 G C 1.451 175.923 174.900 -0.714 0.000 1.200 217 G CA 0.611 45.190 45.100 -0.868 0.000 0.782 217 G HN 0.214 nan 8.290 nan 0.000 0.554 218 I N 1.390 121.659 120.570 -0.502 0.000 2.546 218 I HA -0.010 4.158 4.170 -0.004 0.000 0.255 218 I C 2.790 178.594 176.117 -0.522 0.000 1.163 218 I CA 1.999 63.021 61.300 -0.463 0.000 1.457 218 I CB 0.022 37.655 38.000 -0.611 0.000 1.092 218 I HN 0.312 nan 8.210 nan 0.000 0.434 219 T N -3.299 110.882 114.554 -0.623 0.000 3.060 219 T HA 0.197 4.545 4.350 -0.004 0.000 0.249 219 T C 1.268 175.719 174.700 -0.414 0.000 1.079 219 T CA 0.117 61.941 62.100 -0.460 0.000 1.013 219 T CB -0.038 68.586 68.868 -0.407 0.000 0.975 219 T HN 0.224 nan 8.240 nan 0.000 0.518 220 N N -0.323 118.045 118.700 -0.554 0.000 3.379 220 N HA 0.156 4.893 4.740 -0.004 0.000 0.197 220 N C 1.105 176.313 175.510 -0.503 0.000 1.350 220 N CA 0.153 52.907 53.050 -0.493 0.000 1.140 220 N CB -0.383 37.752 38.487 -0.586 0.000 1.164 220 N HN 0.163 nan 8.380 nan 0.000 0.627 221 W N 3.236 124.039 121.300 -0.828 0.000 2.257 221 W HA -0.191 4.467 4.660 -0.004 0.000 0.325 221 W C 2.291 177.821 176.519 -1.647 0.000 1.296 221 W CA 1.675 58.141 57.345 -1.465 0.000 1.297 221 W CB -1.751 26.460 29.460 -2.081 0.000 1.131 221 W HN 0.094 nan 8.180 nan 0.000 0.492 222 V N -1.073 118.332 119.914 -0.849 0.000 2.469 222 V HA -0.300 3.817 4.120 -0.004 0.000 0.251 222 V C 2.060 177.942 176.094 -0.353 0.000 1.064 222 V CA 2.255 64.309 62.300 -0.410 0.000 1.066 222 V CB -1.248 30.517 31.823 -0.098 0.000 0.667 222 V HN 0.311 nan 8.190 nan 0.000 0.461 223 Q N 1.481 121.077 119.800 -0.340 0.000 2.020 223 Q HA -0.064 4.273 4.340 -0.004 0.000 0.202 223 Q C 2.476 178.325 176.000 -0.252 0.000 0.982 223 Q CA 1.960 57.624 55.803 -0.232 0.000 0.838 223 Q CB -0.710 27.904 28.738 -0.206 0.000 0.899 223 Q HN 0.723 nan 8.270 nan 0.000 0.423 224 G N 0.051 108.646 108.800 -0.342 0.000 2.403 224 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.216 224 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.216 224 G C 0.760 175.497 174.900 -0.271 0.000 1.154 224 G CA 0.234 45.158 45.100 -0.292 0.000 0.784 224 G HN 0.293 nan 8.290 nan 0.000 0.538 225 W N 1.328 122.324 121.300 -0.506 0.000 2.421 225 W HA 0.092 4.749 4.660 -0.005 0.000 0.270 225 W C 2.123 178.050 176.519 -0.986 0.000 1.233 225 W CA 0.731 57.576 57.345 -0.834 0.000 1.226 225 W CB -0.191 28.471 29.460 -1.329 0.000 1.121 225 W HN 0.210 nan 8.180 nan 0.000 0.579 226 K N 0.318 120.452 120.400 -0.444 0.000 2.305 226 K HA -0.050 4.267 4.320 -0.004 0.000 0.199 226 K C 0.666 177.218 176.600 -0.080 0.000 1.047 226 K CA 0.744 56.909 56.287 -0.204 0.000 0.976 226 K CB -0.120 32.359 32.500 -0.036 0.000 0.765 226 K HN 0.089 nan 8.250 nan 0.000 0.474 227 K N 1.966 122.303 120.400 -0.104 0.000 3.095 227 K HA 0.058 4.375 4.320 -0.004 0.000 0.220 227 K C 0.119 176.690 176.600 -0.049 0.000 1.216 227 K CA -0.100 56.155 56.287 -0.054 0.000 1.167 227 K CB 0.117 32.583 32.500 -0.058 0.000 1.199 227 K HN 0.077 nan 8.250 nan 0.000 0.458 228 N N -1.216 117.459 118.700 -0.042 0.000 2.240 228 N HA -0.042 4.696 4.740 -0.004 0.000 0.219 228 N C 0.243 175.758 175.510 0.009 0.000 1.407 228 N CA 0.383 53.422 53.050 -0.018 0.000 1.137 228 N CB -0.413 38.060 38.487 -0.024 0.000 1.202 228 N HN 0.177 nan 8.380 nan 0.000 0.581 229 G N 0.392 109.221 108.800 0.047 0.000 2.273 229 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.280 229 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.280 229 G C -0.041 174.988 174.900 0.215 0.000 1.047 229 G CA 0.297 45.484 45.100 0.146 0.000 0.869 229 G HN 0.547 nan 8.290 nan 0.000 0.502 230 W N -2.409 118.900 121.300 0.015 0.000 6.190 230 W HA -0.102 4.555 4.660 -0.005 0.000 0.423 230 W C 0.560 176.972 176.519 -0.179 0.000 1.680 230 W CA 1.045 58.334 57.345 -0.093 0.000 1.036 230 W CB -1.222 28.169 29.460 -0.116 0.000 2.908 230 W HN 0.419 nan 8.180 nan 0.000 1.429 231 K N 0.269 120.627 120.400 -0.070 0.000 2.345 231 K HA 0.550 4.868 4.320 -0.004 0.000 0.255 231 K C 0.476 177.044 176.600 -0.053 0.000 0.934 231 K CA -0.766 55.488 56.287 -0.055 0.000 0.801 231 K CB 1.593 34.091 32.500 -0.003 0.000 1.137 231 K HN -0.051 nan 8.250 nan 0.000 0.424 232 T N 0.113 114.615 114.554 -0.086 0.000 2.680 232 T HA -0.029 4.319 4.350 -0.004 0.000 0.314 232 T C 1.327 176.020 174.700 -0.013 0.000 1.045 232 T CA 0.700 62.773 62.100 -0.046 0.000 1.025 232 T CB 0.261 69.090 68.868 -0.065 0.000 1.000 232 T HN 0.655 nan 8.240 nan 0.000 0.535 233 S N 0.774 116.455 115.700 -0.030 0.000 2.555 233 S HA 0.157 4.624 4.470 -0.004 0.000 0.230 233 S C 1.187 175.767 174.600 -0.033 0.000 0.978 233 S CA 0.407 58.582 58.200 -0.041 0.000 0.934 233 S CB -0.134 63.023 63.200 -0.072 0.000 0.766 233 S HN 0.793 nan 8.310 nan 0.000 0.533 234 A N 0.289 123.091 122.820 -0.031 0.000 3.003 234 A HA 0.682 4.999 4.320 -0.004 0.000 0.301 234 A C 1.489 179.061 177.584 -0.020 0.000 1.280 234 A CA -0.066 51.957 52.037 -0.024 0.000 0.973 234 A CB -1.230 17.756 19.000 -0.023 0.000 1.110 234 A HN 1.220 nan 8.150 nan 0.000 0.590 235 G N 0.167 108.956 108.800 -0.018 0.000 2.230 235 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.270 235 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.270 235 G C 0.635 175.527 174.900 -0.014 0.000 0.987 235 G CA 1.548 46.641 45.100 -0.013 0.000 0.664 235 G HN 0.750 nan 8.290 nan 0.000 0.539 236 K N 0.942 121.330 120.400 -0.021 0.000 2.209 236 K HA 0.463 4.780 4.320 -0.004 0.000 0.238 236 K C 0.676 177.256 176.600 -0.033 0.000 1.028 236 K CA -0.311 55.963 56.287 -0.021 0.000 0.935 236 K CB 0.347 32.835 32.500 -0.021 0.000 1.162 236 K HN 0.417 nan 8.250 nan 0.000 0.485 237 E N 0.793 120.976 120.200 -0.029 0.000 2.200 237 E HA 0.150 4.498 4.350 -0.004 0.000 0.283 237 E C -0.662 175.895 176.600 -0.072 0.000 1.015 237 E CA -0.770 55.608 56.400 -0.036 0.000 0.819 237 E CB 1.305 31.001 29.700 -0.007 0.000 1.081 237 E HN 0.101 nan 8.360 nan 0.000 0.397 238 V N 5.574 125.396 119.914 -0.152 0.000 2.539 238 V HA -0.151 3.967 4.120 -0.004 0.000 0.294 238 V C 1.598 177.646 176.094 -0.077 0.000 0.994 238 V CA 0.682 62.829 62.300 -0.255 0.000 1.169 238 V CB -0.686 30.763 31.823 -0.625 0.000 0.898 238 V HN 0.774 nan 8.190 nan 0.000 0.471 239 I N 3.818 124.380 120.570 -0.014 0.000 2.361 239 I HA -0.166 4.001 4.170 -0.004 0.000 0.251 239 I C 1.199 177.366 176.117 0.083 0.000 1.133 239 I CA 1.503 62.825 61.300 0.036 0.000 1.413 239 I CB -0.283 37.748 38.000 0.052 0.000 1.073 239 I HN 0.672 nan 8.210 nan 0.000 0.424 240 N N 0.660 119.475 118.700 0.192 0.000 2.320 240 N HA 0.035 4.773 4.740 -0.004 0.000 0.237 240 N C 1.310 176.953 175.510 0.221 0.000 1.129 240 N CA -0.132 53.054 53.050 0.227 0.000 0.854 240 N CB 0.224 38.921 38.487 0.351 0.000 1.083 240 N HN 0.197 nan 8.380 nan 0.000 0.504 241 K N 1.519 121.955 120.400 0.060 0.000 2.059 241 K HA -0.242 4.075 4.320 -0.004 0.000 0.212 241 K C 1.005 177.451 176.600 -0.255 0.000 1.050 241 K CA 1.552 57.691 56.287 -0.247 0.000 0.927 241 K CB 0.093 32.250 32.500 -0.571 0.000 0.714 241 K HN 0.337 nan 8.250 nan 0.000 0.447 242 E N 0.089 120.200 120.200 -0.149 0.000 2.204 242 E HA -0.160 4.188 4.350 -0.004 0.000 0.195 242 E C 1.617 178.219 176.600 0.004 0.000 0.990 242 E CA 1.101 57.448 56.400 -0.089 0.000 0.821 242 E CB 0.052 29.725 29.700 -0.046 0.000 0.750 242 E HN 0.422 nan 8.360 nan 0.000 0.477 243 D N -0.070 120.348 120.400 0.031 0.000 2.162 243 D HA -0.082 4.556 4.640 -0.004 0.000 0.203 243 D C 1.591 177.814 176.300 -0.129 0.000 0.967 243 D CA 0.826 54.803 54.000 -0.039 0.000 0.840 243 D CB -0.073 40.674 40.800 -0.088 0.000 0.972 243 D HN 0.145 nan 8.370 nan 0.000 0.482 244 F N 0.939 120.930 119.950 0.068 0.000 2.293 244 F HA -0.066 4.458 4.527 -0.005 0.000 0.297 244 F C 2.409 178.287 175.800 0.130 0.000 1.089 244 F CA 0.249 58.335 58.000 0.143 0.000 1.377 244 F CB -0.411 38.806 39.000 0.360 0.000 1.051 244 F HN -0.211 nan 8.300 nan 0.000 0.511 245 V N -0.279 119.749 119.914 0.190 0.000 2.358 245 V HA -0.263 3.854 4.120 -0.004 0.000 0.246 245 V C 2.562 178.710 176.094 0.091 0.000 1.047 245 V CA 1.715 64.074 62.300 0.097 0.000 1.035 245 V CB -1.227 30.536 31.823 -0.099 0.000 0.658 245 V HN 0.320 nan 8.190 nan 0.000 0.452 246 A N -0.259 122.594 122.820 0.056 0.000 1.933 246 A HA -0.176 4.141 4.320 -0.004 0.000 0.218 246 A C 2.137 179.755 177.584 0.056 0.000 1.175 246 A CA 2.032 54.100 52.037 0.051 0.000 0.628 246 A CB -0.484 18.545 19.000 0.049 0.000 0.814 246 A HN 0.449 nan 8.150 nan 0.000 0.444 247 L N -0.020 121.235 121.223 0.053 0.000 2.023 247 L HA -0.080 4.258 4.340 -0.004 0.000 0.205 247 L C 2.260 179.221 176.870 0.152 0.000 1.073 247 L CA 2.681 57.573 54.840 0.087 0.000 0.745 247 L CB -0.832 41.273 42.059 0.076 0.000 0.900 247 L HN 0.570 nan 8.230 nan 0.000 0.435 248 E N -0.223 120.089 120.200 0.186 0.000 2.097 248 E HA -0.328 4.020 4.350 -0.004 0.000 0.196 248 E C 2.329 179.012 176.600 0.139 0.000 1.000 248 E CA 1.633 58.137 56.400 0.174 0.000 0.804 248 E CB -0.171 29.647 29.700 0.197 0.000 0.740 248 E HN 0.622 nan 8.360 nan 0.000 0.454 249 R N 0.293 120.866 120.500 0.121 0.000 2.083 249 R HA -0.180 4.157 4.340 -0.004 0.000 0.237 249 R C 2.217 178.572 176.300 0.092 0.000 1.137 249 R CA 1.640 57.798 56.100 0.095 0.000 0.951 249 R CB -0.681 29.666 30.300 0.078 0.000 0.851 249 R HN 0.170 nan 8.270 nan 0.000 0.434 250 L N 2.191 123.473 121.223 0.098 0.000 2.042 250 L HA -0.147 4.190 4.340 -0.004 0.000 0.210 250 L C 2.746 179.679 176.870 0.105 0.000 1.076 250 L CA 2.600 57.498 54.840 0.096 0.000 0.749 250 L CB -1.734 40.386 42.059 0.101 0.000 0.893 250 L HN 0.612 nan 8.230 nan 0.000 0.432 251 T N -2.657 111.981 114.554 0.140 0.000 3.077 251 T HA -0.133 4.214 4.350 -0.004 0.000 0.269 251 T C 0.951 175.713 174.700 0.104 0.000 1.146 251 T CA 0.103 62.293 62.100 0.149 0.000 1.091 251 T CB -0.320 68.679 68.868 0.217 0.000 0.892 251 T HN 0.194 nan 8.240 nan 0.000 0.533 252 Q N 1.933 121.784 119.800 0.086 0.000 2.274 252 Q HA 0.485 4.823 4.340 -0.004 0.000 0.280 252 Q C 1.176 177.205 176.000 0.049 0.000 1.047 252 Q CA 1.028 56.870 55.803 0.064 0.000 0.907 252 Q CB 0.038 28.811 28.738 0.057 0.000 1.171 252 Q HN 0.720 nan 8.270 nan 0.000 0.381 256 I N 2.305 122.921 120.570 0.076 0.000 2.465 256 I HA 0.315 4.482 4.170 -0.004 0.000 0.291 256 I C 0.117 176.181 176.117 -0.089 0.000 1.014 256 I CA -0.656 60.600 61.300 -0.074 0.000 1.093 256 I CB 2.223 40.033 38.000 -0.317 0.000 1.267 256 I HN 0.129 nan 8.210 nan 0.000 0.431 257 Q N 4.820 124.511 119.800 -0.182 0.000 2.398 257 Q HA 0.269 4.606 4.340 -0.004 0.000 0.251 257 Q C -1.261 174.575 176.000 -0.275 0.000 0.999 257 Q CA -0.503 55.190 55.803 -0.184 0.000 0.874 257 Q CB 1.050 29.616 28.738 -0.287 0.000 1.215 257 Q HN 0.433 nan 8.270 nan 0.000 0.470 261 V N 6.464 125.967 119.914 -0.685 0.000 2.417 261 V HA 0.439 4.556 4.120 -0.004 0.000 0.291 261 V C -2.266 173.335 176.094 -0.821 0.000 1.024 261 V CA -1.872 60.006 62.300 -0.704 0.000 0.861 261 V CB 1.396 32.945 31.823 -0.457 0.000 0.985 261 V HN 0.685 nan 8.190 nan 0.000 0.436 262 P HA 0.235 nan 4.420 nan 0.000 0.276 262 P C 0.334 177.648 177.300 0.024 0.000 1.235 262 P CA 0.272 63.312 63.100 -0.099 0.000 0.772 262 P CB 0.704 32.470 31.700 0.110 0.000 0.871 263 G N 1.909 110.735 108.800 0.043 0.000 2.467 263 G HA2 0.136 4.094 3.960 -0.004 0.000 0.257 263 G HA3 0.136 4.094 3.960 -0.004 0.000 0.257 263 G C -0.333 174.704 174.900 0.229 0.000 1.227 263 G CA -0.313 44.866 45.100 0.132 0.000 0.835 263 G HN 0.776 nan 8.290 nan 0.000 0.556 264 H N -0.503 118.608 119.070 0.067 0.000 2.748 264 H HA -0.173 4.381 4.556 -0.004 0.000 0.322 264 H C 0.124 175.478 175.328 0.043 0.000 1.208 264 H CA 0.286 56.358 56.048 0.041 0.000 1.151 264 H CB -1.681 28.100 29.762 0.032 0.000 1.505 264 H HN 0.396 nan 8.280 nan 0.000 0.429 265 S N -0.507 115.298 115.700 0.175 0.000 2.941 265 S HA 0.381 4.848 4.470 -0.004 0.000 0.248 265 S C 1.306 175.790 174.600 -0.193 0.000 0.962 265 S CA 0.103 58.344 58.200 0.068 0.000 1.092 265 S CB 1.556 64.876 63.200 0.200 0.000 1.113 265 S HN 0.965 nan 8.310 nan 0.000 0.512 266 G N 1.305 109.996 108.800 -0.181 0.000 2.153 266 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.252 266 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.252 266 G C -0.257 174.358 174.900 -0.475 0.000 0.994 266 G CA -0.270 44.634 45.100 -0.325 0.000 0.698 266 G HN 0.489 nan 8.290 nan 0.000 0.521 267 F N 0.632 120.522 119.950 -0.100 0.000 2.335 267 F HA 0.511 5.036 4.527 -0.004 0.000 0.365 267 F C 1.966 177.626 175.800 -0.234 0.000 1.122 267 F CA -1.033 56.880 58.000 -0.144 0.000 1.151 267 F CB 0.466 39.393 39.000 -0.121 0.000 1.282 267 F HN 0.028 nan 8.300 nan 0.000 0.513 268 I N 2.129 122.608 120.570 -0.152 0.000 2.143 268 I HA -0.346 3.821 4.170 -0.004 0.000 0.245 268 I C 2.572 178.394 176.117 -0.490 0.000 1.068 268 I CA 1.798 62.940 61.300 -0.264 0.000 1.326 268 I CB -0.815 37.056 38.000 -0.216 0.000 1.028 268 I HN 0.785 nan 8.210 nan 0.000 0.412 269 G N 0.979 109.363 108.800 -0.694 0.000 2.491 269 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.218 269 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.218 269 G C 1.487 175.907 174.900 -0.800 0.000 1.180 269 G CA 1.298 45.571 45.100 -1.378 0.000 0.774 269 G HN 0.477 nan 8.290 nan 0.000 0.562 270 N N 0.919 119.419 118.700 -0.332 0.000 2.188 270 N HA -0.084 4.654 4.740 -0.004 0.000 0.184 270 N C 2.152 177.608 175.510 -0.090 0.000 1.018 270 N CA 1.361 54.400 53.050 -0.019 0.000 0.858 270 N CB -0.098 38.452 38.487 0.105 0.000 0.989 270 N HN 0.568 nan 8.380 nan 0.000 0.426 271 E N 0.558 120.664 120.200 -0.157 0.000 2.051 271 E HA -0.148 4.200 4.350 -0.004 0.000 0.192 271 E C 1.660 178.133 176.600 -0.211 0.000 0.991 271 E CA 0.701 57.005 56.400 -0.161 0.000 0.799 271 E CB -0.139 29.457 29.700 -0.173 0.000 0.748 271 E HN 0.363 nan 8.360 nan 0.000 0.449 272 E N 0.919 120.892 120.200 -0.378 0.000 2.077 272 E HA -0.168 4.179 4.350 -0.004 0.000 0.193 272 E C 2.139 178.610 176.600 -0.216 0.000 0.989 272 E CA 1.114 57.257 56.400 -0.429 0.000 0.800 272 E CB -0.199 28.872 29.700 -1.049 0.000 0.746 272 E HN 0.271 nan 8.360 nan 0.000 0.452 273 A N 1.766 124.489 122.820 -0.162 0.000 1.972 273 A HA -0.199 4.119 4.320 -0.004 0.000 0.219 273 A C 2.016 179.612 177.584 0.019 0.000 1.169 273 A CA 1.752 53.800 52.037 0.018 0.000 0.635 273 A CB -0.399 18.657 19.000 0.094 0.000 0.810 273 A HN 0.279 nan 8.150 nan 0.000 0.446 274 D N -0.426 119.968 120.400 -0.010 0.000 2.149 274 D HA -0.188 4.450 4.640 -0.004 0.000 0.201 274 D C 2.107 178.400 176.300 -0.011 0.000 0.972 274 D CA 1.129 55.134 54.000 0.008 0.000 0.835 274 D CB -0.277 40.523 40.800 0.001 0.000 0.966 274 D HN 0.460 nan 8.370 nan 0.000 0.476 275 R N -0.057 120.417 120.500 -0.044 0.000 2.083 275 R HA -0.153 4.184 4.340 -0.004 0.000 0.237 275 R C 2.411 178.714 176.300 0.004 0.000 1.137 275 R CA 0.799 56.878 56.100 -0.034 0.000 0.951 275 R CB -0.310 29.955 30.300 -0.058 0.000 0.851 275 R HN 0.182 nan 8.270 nan 0.000 0.434 276 L N 0.654 121.892 121.223 0.025 0.000 2.131 276 L HA -0.069 4.269 4.340 -0.004 0.000 0.210 276 L C 2.445 179.349 176.870 0.056 0.000 1.092 276 L CA 1.947 56.822 54.840 0.059 0.000 0.759 276 L CB -1.122 40.997 42.059 0.100 0.000 0.903 276 L HN 0.287 nan 8.230 nan 0.000 0.435 277 A N -1.346 121.504 122.820 0.050 0.000 1.930 277 A HA -0.145 4.172 4.320 -0.004 0.000 0.215 277 A C 2.419 180.027 177.584 0.040 0.000 1.176 277 A CA 0.911 52.979 52.037 0.053 0.000 0.632 277 A CB -0.304 18.732 19.000 0.060 0.000 0.819 277 A HN 0.242 nan 8.150 nan 0.000 0.445 278 R N 0.451 120.969 120.500 0.030 0.000 2.096 278 R HA -0.075 4.263 4.340 -0.004 0.000 0.235 278 R C 1.888 178.201 176.300 0.022 0.000 1.127 278 R CA 1.905 58.018 56.100 0.022 0.000 0.968 278 R CB -0.463 29.843 30.300 0.010 0.000 0.861 278 R HN 0.706 nan 8.270 nan 0.000 0.440 279 E N -1.660 118.555 120.200 0.025 0.000 2.106 279 E HA -0.086 4.262 4.350 -0.004 0.000 0.192 279 E C 1.762 178.380 176.600 0.030 0.000 0.984 279 E CA 1.139 57.555 56.400 0.026 0.000 0.806 279 E CB -0.187 29.532 29.700 0.031 0.000 0.750 279 E HN 0.550 nan 8.360 nan 0.000 0.458 280 G N 0.658 109.480 108.800 0.037 0.000 2.448 280 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.218 280 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.218 280 G C 1.523 176.441 174.900 0.030 0.000 1.135 280 G CA 0.601 45.724 45.100 0.038 0.000 0.784 280 G HN 0.303 nan 8.290 nan 0.000 0.543 281 A N -0.143 122.694 122.820 0.028 0.000 2.167 281 A HA 0.258 4.576 4.320 -0.004 0.000 0.214 281 A C 1.883 179.478 177.584 0.018 0.000 1.151 281 A CA 1.005 53.056 52.037 0.023 0.000 0.735 281 A CB -0.048 18.966 19.000 0.025 0.000 0.802 281 A HN 0.195 nan 8.150 nan 0.000 0.467 282 K N 0.383 120.795 120.400 0.019 0.000 2.551 282 K HA 0.221 4.538 4.320 -0.004 0.000 0.204 282 K C 0.472 177.081 176.600 0.015 0.000 1.033 282 K CA 0.189 56.485 56.287 0.015 0.000 1.187 282 K CB -0.153 32.356 32.500 0.015 0.000 0.900 282 K HN 0.678 nan 8.250 nan 0.000 0.499 283 Q N -1.346 118.463 119.800 0.016 0.000 3.105 283 Q HA 0.576 4.914 4.340 -0.004 0.000 0.280 283 Q C 0.248 176.255 176.000 0.011 0.000 1.042 283 Q CA -0.414 55.398 55.803 0.015 0.000 0.857 283 Q CB 0.566 29.315 28.738 0.019 0.000 1.468 283 Q HN 0.233 nan 8.270 nan 0.000 0.494 284 S N 0.000 115.706 115.700 0.011 0.000 2.498 284 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 284 S CA 0.000 58.205 58.200 0.007 0.000 1.107 284 S CB 0.000 63.205 63.200 0.008 0.000 0.593 284 S HN 0.000 nan 8.310 nan 0.000 0.517