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 1ox3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIVLNDLPFV DGPPAEGQSR ISWIKNGEEI LGADTQYGSE GSMNRPTVSV DATA SEQUENCE LRNVEVLDKN IGILKTSLET ANSDIKTIQE AGYIPEAPRD GQAYVRKDGE DATA SEQUENCE WVLLSTFL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.001 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.800 40.800 0.001 0.000 0.688 3 I N 2.634 123.205 120.570 0.002 0.000 2.325 3 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 3 I C -0.139 175.979 176.117 0.001 0.000 1.019 3 I CA -0.793 60.508 61.300 0.002 0.000 1.302 3 I CB 1.453 39.455 38.000 0.003 0.000 1.401 3 I HN 0.139 nan 8.210 nan 0.000 0.485 4 V N 7.893 127.807 119.914 0.000 0.000 2.350 4 V HA 0.388 4.507 4.120 -0.002 0.000 0.276 4 V C 0.251 176.345 176.094 -0.001 0.000 1.028 4 V CA -0.431 61.868 62.300 -0.001 0.000 0.860 4 V CB 1.085 32.907 31.823 -0.002 0.000 0.990 4 V HN 0.501 nan 8.190 nan 0.000 0.453 5 L N 4.001 125.224 121.223 -0.001 0.000 2.332 5 L HA 0.603 4.942 4.340 -0.002 0.000 0.269 5 L C 0.228 177.097 176.870 -0.002 0.000 1.016 5 L CA -0.844 53.996 54.840 -0.000 0.000 0.809 5 L CB 1.433 43.493 42.059 0.002 0.000 1.280 5 L HN 0.532 nan 8.230 nan 0.000 0.447 6 N N 0.671 119.370 118.700 -0.002 0.000 2.518 6 N HA 0.159 4.898 4.740 -0.002 0.000 0.283 6 N C -1.025 174.482 175.510 -0.005 0.000 1.119 6 N CA -0.476 52.571 53.050 -0.005 0.000 0.983 6 N CB 1.113 39.598 38.487 -0.003 0.000 1.139 6 N HN 0.468 nan 8.380 nan 0.000 0.465 7 D N 1.096 121.488 120.400 -0.013 0.000 2.339 7 D HA 0.206 4.845 4.640 -0.002 0.000 0.245 7 D C 0.584 176.875 176.300 -0.015 0.000 1.115 7 D CA -0.191 53.801 54.000 -0.014 0.000 0.917 7 D CB 1.355 42.139 40.800 -0.025 0.000 1.192 7 D HN 0.222 nan 8.370 nan 0.000 0.428 8 L N 2.944 124.163 121.223 -0.005 0.000 2.453 8 L HA 0.078 4.418 4.340 -0.002 0.000 0.272 8 L C -0.922 175.928 176.870 -0.034 0.000 1.182 8 L CA -1.155 53.690 54.840 0.008 0.000 0.858 8 L CB 0.646 42.725 42.059 0.034 0.000 1.120 8 L HN 0.240 nan 8.230 nan 0.000 0.474 9 P HA -0.077 nan 4.420 nan 0.000 0.222 9 P C -0.096 176.891 177.300 -0.522 0.000 1.153 9 P CA 1.060 64.010 63.100 -0.251 0.000 0.798 9 P CB 0.271 31.848 31.700 -0.205 0.000 0.796 10 F N 0.586 120.513 119.950 -0.039 0.000 2.507 10 F HA 0.376 4.901 4.527 -0.002 0.000 0.325 10 F C 0.330 176.105 175.800 -0.043 0.000 1.116 10 F CA -1.130 56.835 58.000 -0.058 0.000 0.930 10 F CB 2.126 41.071 39.000 -0.092 0.000 1.146 10 F HN -0.302 nan 8.300 nan 0.000 0.447 11 V N -1.130 118.844 119.914 0.100 0.000 2.962 11 V HA 0.599 4.718 4.120 -0.002 0.000 0.313 11 V C -1.190 174.961 176.094 0.094 0.000 1.099 11 V CA -0.843 61.507 62.300 0.082 0.000 0.971 11 V CB 2.082 33.931 31.823 0.042 0.000 1.028 11 V HN 0.661 nan 8.190 nan 0.000 0.430 12 D N 1.544 122.028 120.400 0.139 0.000 2.781 12 D HA 0.657 5.296 4.640 -0.002 0.000 0.254 12 D C 0.230 176.631 176.300 0.169 0.000 1.213 12 D CA 1.119 55.253 54.000 0.223 0.000 0.994 12 D CB 0.042 41.060 40.800 0.363 0.000 1.019 12 D HN 1.316 nan 8.370 nan 0.000 0.514 13 G N 1.155 110.025 108.800 0.117 0.000 2.317 13 G HA2 0.222 4.181 3.960 -0.002 0.000 0.293 13 G HA3 0.222 4.181 3.960 -0.002 0.000 0.293 13 G C -2.968 171.966 174.900 0.055 0.000 1.287 13 G CA -0.997 44.154 45.100 0.085 0.000 0.850 13 G HN 0.021 nan 8.290 nan 0.000 0.515 14 P HA 0.234 nan 4.420 nan 0.000 0.262 14 P C -2.051 175.255 177.300 0.011 0.000 1.199 14 P CA -0.362 62.752 63.100 0.023 0.000 0.763 14 P CB 0.382 32.094 31.700 0.019 0.000 0.790 15 P HA 0.324 nan 4.420 nan 0.000 0.277 15 P C -0.863 176.424 177.300 -0.023 0.000 1.240 15 P CA -0.342 62.745 63.100 -0.021 0.000 0.798 15 P CB 1.179 32.853 31.700 -0.044 0.000 0.979 16 A N 0.863 123.665 122.820 -0.029 0.000 2.326 16 A HA 0.349 4.668 4.320 -0.002 0.000 0.303 16 A C 0.116 177.676 177.584 -0.040 0.000 1.164 16 A CA -0.791 51.230 52.037 -0.027 0.000 0.929 16 A CB -0.022 18.965 19.000 -0.020 0.000 1.363 16 A HN 0.648 nan 8.150 nan 0.000 0.498 17 E N -0.393 119.787 120.200 -0.034 0.000 2.765 17 E HA 0.221 4.570 4.350 -0.002 0.000 0.256 17 E C 1.080 177.648 176.600 -0.053 0.000 0.935 17 E CA 1.109 57.485 56.400 -0.039 0.000 0.954 17 E CB -0.274 29.409 29.700 -0.029 0.000 0.908 17 E HN 1.750 nan 8.360 nan 0.000 0.500 18 G N 3.381 112.141 108.800 -0.065 0.000 2.184 18 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.264 18 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.264 18 G C 0.024 174.845 174.900 -0.132 0.000 0.975 18 G CA 0.607 45.655 45.100 -0.086 0.000 0.642 18 G HN 0.588 nan 8.290 nan 0.000 0.536 19 Q N -0.333 119.385 119.800 -0.137 0.000 2.351 19 Q HA 0.741 5.080 4.340 -0.002 0.000 0.273 19 Q C -0.609 175.258 176.000 -0.222 0.000 1.077 19 Q CA -0.560 55.123 55.803 -0.200 0.000 0.843 19 Q CB 2.071 30.730 28.738 -0.133 0.000 1.367 19 Q HN 0.204 nan 8.270 nan 0.000 0.449 20 S N 0.197 115.692 115.700 -0.343 0.000 2.568 20 S HA 0.474 4.943 4.470 -0.002 0.000 0.293 20 S C -0.988 173.544 174.600 -0.114 0.000 1.089 20 S CA -0.786 57.261 58.200 -0.254 0.000 0.945 20 S CB 1.755 64.732 63.200 -0.373 0.000 1.077 20 S HN 0.453 nan 8.310 nan 0.000 0.485 21 R N 1.538 122.029 120.500 -0.014 0.000 2.357 21 R HA 0.415 4.754 4.340 -0.002 0.000 0.296 21 R C -0.575 175.760 176.300 0.059 0.000 1.052 21 R CA -0.388 55.729 56.100 0.029 0.000 0.988 21 R CB 0.215 30.529 30.300 0.023 0.000 1.025 21 R HN 0.602 nan 8.270 nan 0.000 0.469 22 I N 2.238 122.801 120.570 -0.011 0.000 2.692 22 I HA -0.070 4.099 4.170 -0.002 0.000 0.284 22 I C 0.509 176.392 176.117 -0.390 0.000 1.159 22 I CA 0.628 61.777 61.300 -0.251 0.000 1.423 22 I CB 1.356 38.988 38.000 -0.613 0.000 1.380 22 I HN 0.517 nan 8.210 nan 0.000 0.580 23 S N 6.592 122.073 115.700 -0.365 0.000 2.488 23 S HA 0.313 4.782 4.470 -0.002 0.000 0.310 23 S C -0.589 173.854 174.600 -0.261 0.000 1.093 23 S CA -0.751 57.313 58.200 -0.227 0.000 1.129 23 S CB 0.014 63.157 63.200 -0.095 0.000 0.989 23 S HN 0.386 nan 8.310 nan 0.000 0.479 24 W N 3.916 125.220 121.300 0.007 0.000 2.079 24 W HA 0.371 5.030 4.660 -0.002 0.000 0.354 24 W C 0.596 177.113 176.519 -0.003 0.000 1.302 24 W CA -0.938 56.406 57.345 -0.002 0.000 1.281 24 W CB 0.306 29.767 29.460 0.002 0.000 1.165 24 W HN 0.418 nan 8.180 nan 0.000 0.603 25 I N 2.396 123.132 120.570 0.276 0.000 2.556 25 I HA 0.012 4.181 4.170 -0.002 0.000 0.284 25 I C -0.002 176.191 176.117 0.127 0.000 1.114 25 I CA 0.100 61.486 61.300 0.144 0.000 1.418 25 I CB 0.154 38.221 38.000 0.113 0.000 1.394 25 I HN 0.245 nan 8.210 nan 0.000 0.552 26 K N 5.025 125.477 120.400 0.087 0.000 2.203 26 K HA 0.359 4.678 4.320 -0.002 0.000 0.251 26 K C -0.485 176.142 176.600 0.044 0.000 0.944 26 K CA -0.841 55.487 56.287 0.068 0.000 0.829 26 K CB 0.910 33.448 32.500 0.063 0.000 1.125 26 K HN 0.372 nan 8.250 nan 0.000 0.430 27 N N 0.760 119.481 118.700 0.034 0.000 2.492 27 N HA 0.128 4.867 4.740 -0.002 0.000 0.260 27 N C 0.961 176.484 175.510 0.022 0.000 1.215 27 N CA 1.292 54.357 53.050 0.024 0.000 0.923 27 N CB 1.177 39.674 38.487 0.017 0.000 1.092 27 N HN 0.844 nan 8.380 nan 0.000 0.448 28 G N 0.439 109.249 108.800 0.018 0.000 2.175 28 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 28 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 28 G C 0.131 175.041 174.900 0.016 0.000 0.982 28 G CA 0.334 45.443 45.100 0.016 0.000 0.641 28 G HN 0.652 nan 8.290 nan 0.000 0.527 29 E N 0.637 120.849 120.200 0.020 0.000 2.283 29 E HA 0.510 4.859 4.350 -0.002 0.000 0.271 29 E C 0.009 176.618 176.600 0.016 0.000 1.031 29 E CA -0.664 55.748 56.400 0.019 0.000 0.868 29 E CB 0.664 30.380 29.700 0.026 0.000 1.094 29 E HN 0.303 nan 8.360 nan 0.000 0.401 30 E N 3.679 123.886 120.200 0.013 0.000 2.324 30 E HA 0.057 4.406 4.350 -0.002 0.000 0.271 30 E C -0.368 176.238 176.600 0.011 0.000 1.028 30 E CA -0.486 55.919 56.400 0.010 0.000 0.890 30 E CB 0.495 30.199 29.700 0.007 0.000 1.004 30 E HN 0.378 nan 8.360 nan 0.000 0.431 31 I N 7.446 128.023 120.570 0.010 0.000 2.260 31 I HA 0.166 4.335 4.170 -0.002 0.000 0.297 31 I C -0.146 175.975 176.117 0.007 0.000 1.143 31 I CA 0.135 61.441 61.300 0.011 0.000 1.271 31 I CB -0.866 37.141 38.000 0.011 0.000 1.461 31 I HN 0.478 nan 8.210 nan 0.000 0.530 32 L N 4.190 125.416 121.223 0.005 0.000 2.323 32 L HA 0.833 5.172 4.340 -0.002 0.000 0.265 32 L C 0.751 177.622 176.870 0.001 0.000 1.012 32 L CA -0.620 54.221 54.840 0.002 0.000 0.820 32 L CB 2.243 44.302 42.059 0.001 0.000 1.334 32 L HN 0.518 nan 8.230 nan 0.000 0.427 33 G N -0.253 108.546 108.800 -0.001 0.000 2.971 33 G HA2 0.751 4.710 3.960 -0.002 0.000 0.235 33 G HA3 0.751 4.710 3.960 -0.002 0.000 0.235 33 G C -1.117 173.780 174.900 -0.004 0.000 1.351 33 G CA -0.326 44.772 45.100 -0.002 0.000 1.039 33 G HN 0.726 nan 8.290 nan 0.000 0.563 34 A N -1.033 121.785 122.820 -0.004 0.000 2.279 34 A HA 0.580 4.899 4.320 -0.002 0.000 0.303 34 A C 0.188 177.765 177.584 -0.011 0.000 1.108 34 A CA -0.387 51.648 52.037 -0.005 0.000 0.830 34 A CB 0.742 19.742 19.000 0.001 0.000 1.106 34 A HN 0.454 nan 8.150 nan 0.000 0.493 35 D N -0.037 120.356 120.400 -0.011 0.000 2.369 35 D HA 0.092 4.731 4.640 -0.002 0.000 0.211 35 D C 0.422 176.705 176.300 -0.028 0.000 1.077 35 D CA 1.037 55.026 54.000 -0.017 0.000 0.842 35 D CB 0.442 41.235 40.800 -0.012 0.000 0.947 35 D HN 0.703 nan 8.370 nan 0.000 0.509 36 T N -2.264 112.271 114.554 -0.031 0.000 2.930 36 T HA 0.248 4.597 4.350 -0.002 0.000 0.290 36 T C 1.115 175.753 174.700 -0.102 0.000 1.052 36 T CA -0.754 61.313 62.100 -0.056 0.000 1.017 36 T CB 2.010 70.862 68.868 -0.026 0.000 1.137 36 T HN -0.085 nan 8.240 nan 0.000 0.511 37 Q N -0.180 119.489 119.800 -0.218 0.000 2.369 37 Q HA -0.028 4.311 4.340 -0.002 0.000 0.206 37 Q C 0.525 176.274 176.000 -0.419 0.000 0.963 37 Q CA 1.208 56.777 55.803 -0.390 0.000 0.894 37 Q CB -0.432 27.929 28.738 -0.627 0.000 0.965 37 Q HN 0.889 nan 8.270 nan 0.000 0.475 38 Y N 0.169 120.466 120.300 -0.005 0.000 2.527 38 Y HA 0.370 4.919 4.550 -0.001 0.000 0.247 38 Y C 1.242 177.137 175.900 -0.007 0.000 1.138 38 Y CA -0.741 57.355 58.100 -0.005 0.000 1.228 38 Y CB 1.076 39.534 38.460 -0.004 0.000 1.252 38 Y HN 0.160 nan 8.280 nan 0.000 0.531 39 G N 0.521 109.386 108.800 0.110 0.000 2.606 39 G HA2 0.235 4.194 3.960 -0.002 0.000 0.252 39 G HA3 0.235 4.194 3.960 -0.002 0.000 0.252 39 G C 0.631 175.558 174.900 0.045 0.000 1.206 39 G CA 0.049 45.188 45.100 0.064 0.000 0.861 39 G HN 0.235 nan 8.290 nan 0.000 0.561 40 S N -0.893 114.822 115.700 0.024 0.000 2.749 40 S HA 0.168 4.637 4.470 -0.002 0.000 0.246 40 S C 0.558 175.153 174.600 -0.008 0.000 1.023 40 S CA -0.307 57.896 58.200 0.006 0.000 1.012 40 S CB 0.012 63.209 63.200 -0.005 0.000 0.942 40 S HN 0.790 nan 8.310 nan 0.000 0.531 41 E N 1.763 121.961 120.200 -0.003 0.000 2.391 41 E HA 0.493 4.842 4.350 -0.002 0.000 0.255 41 E C 0.468 177.063 176.600 -0.010 0.000 1.187 41 E CA 0.071 56.466 56.400 -0.008 0.000 0.941 41 E CB 0.252 29.950 29.700 -0.003 0.000 1.010 41 E HN 0.816 nan 8.360 nan 0.000 0.458 42 G N 0.402 109.196 108.800 -0.011 0.000 2.906 42 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.686 42 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.686 42 G C 0.452 175.345 174.900 -0.012 0.000 1.170 42 G CA 0.046 45.141 45.100 -0.009 0.000 0.775 42 G HN 0.771 nan 8.290 nan 0.000 0.630 43 S N 1.381 117.078 115.700 -0.006 0.000 2.383 43 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 43 S C 2.401 177.002 174.600 0.002 0.000 1.030 43 S CA 1.990 60.189 58.200 -0.003 0.000 1.002 43 S CB -0.283 62.922 63.200 0.008 0.000 0.829 43 S HN 0.678 nan 8.310 nan 0.000 0.467 44 M N 1.639 121.242 119.600 0.005 0.000 2.358 44 M HA -0.002 4.477 4.480 -0.002 0.000 0.264 44 M C 1.338 177.641 176.300 0.005 0.000 1.064 44 M CA 0.976 56.283 55.300 0.011 0.000 1.093 44 M CB -0.428 32.178 32.600 0.010 0.000 1.401 44 M HN 0.393 nan 8.290 nan 0.000 0.440 45 N N -0.693 118.001 118.700 -0.010 0.000 2.368 45 N HA 0.023 4.762 4.740 -0.002 0.000 0.178 45 N C 1.486 176.962 175.510 -0.056 0.000 1.076 45 N CA 0.246 53.282 53.050 -0.024 0.000 0.889 45 N CB -0.094 38.380 38.487 -0.023 0.000 1.040 45 N HN 0.353 nan 8.380 nan 0.000 0.463 46 R N 1.895 122.356 120.500 -0.065 0.000 2.115 46 R HA -0.116 4.223 4.340 -0.002 0.000 0.239 46 R C -0.821 175.360 176.300 -0.198 0.000 1.133 46 R CA 1.997 58.025 56.100 -0.120 0.000 0.935 46 R CB -0.981 29.261 30.300 -0.097 0.000 0.853 46 R HN 0.139 nan 8.270 nan 0.000 0.433 47 P HA -0.072 nan 4.420 nan 0.000 0.218 47 P C 0.864 178.033 177.300 -0.218 0.000 1.149 47 P CA 1.517 64.447 63.100 -0.284 0.000 0.817 47 P CB -0.101 31.491 31.700 -0.181 0.000 0.785 48 T N 0.107 114.599 114.554 -0.104 0.000 2.821 48 T HA -0.055 4.295 4.350 -0.002 0.000 0.267 48 T C 1.992 176.618 174.700 -0.124 0.000 1.046 48 T CA 1.016 63.072 62.100 -0.072 0.000 1.139 48 T CB -0.867 67.987 68.868 -0.023 0.000 0.871 48 T HN -0.110 nan 8.240 nan 0.000 0.454 49 V N 1.612 121.431 119.914 -0.158 0.000 2.343 49 V HA -0.180 3.939 4.120 -0.002 0.000 0.247 49 V C 2.691 178.605 176.094 -0.299 0.000 1.051 49 V CA 1.821 64.014 62.300 -0.180 0.000 1.036 49 V CB -0.787 30.933 31.823 -0.172 0.000 0.654 49 V HN 0.442 nan 8.190 nan 0.000 0.451 50 S N -0.186 115.216 115.700 -0.497 0.000 2.368 50 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 50 S C 1.993 176.336 174.600 -0.428 0.000 1.030 50 S CA 1.493 59.158 58.200 -0.892 0.000 0.999 50 S CB -0.202 62.331 63.200 -1.112 0.000 0.844 50 S HN 0.400 nan 8.310 nan 0.000 0.459 51 V N 1.804 121.570 119.914 -0.248 0.000 2.427 51 V HA -0.093 4.027 4.120 -0.002 0.000 0.248 51 V C 2.206 178.271 176.094 -0.048 0.000 1.051 51 V CA 1.288 63.534 62.300 -0.090 0.000 1.048 51 V CB -0.630 31.173 31.823 -0.033 0.000 0.666 51 V HN 0.367 nan 8.190 nan 0.000 0.456 52 L N 0.201 121.382 121.223 -0.070 0.000 2.083 52 L HA -0.094 4.245 4.340 -0.002 0.000 0.209 52 L C 2.570 179.433 176.870 -0.012 0.000 1.083 52 L CA 1.830 56.650 54.840 -0.034 0.000 0.752 52 L CB -0.706 41.328 42.059 -0.042 0.000 0.899 52 L HN 0.131 nan 8.230 nan 0.000 0.433 53 R N 0.015 120.504 120.500 -0.019 0.000 2.096 53 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 53 R C 1.997 178.357 176.300 0.099 0.000 1.127 53 R CA 1.309 57.448 56.100 0.065 0.000 0.968 53 R CB -1.210 29.189 30.300 0.166 0.000 0.861 53 R HN 0.487 nan 8.270 nan 0.000 0.440 54 N N 0.331 119.093 118.700 0.103 0.000 2.188 54 N HA -0.097 4.643 4.740 -0.002 0.000 0.184 54 N C 1.892 177.434 175.510 0.053 0.000 1.018 54 N CA 0.782 53.889 53.050 0.094 0.000 0.858 54 N CB -0.352 38.191 38.487 0.094 0.000 0.989 54 N HN -0.039 nan 8.380 nan 0.000 0.426 55 V N 1.600 121.536 119.914 0.036 0.000 2.343 55 V HA -0.204 3.915 4.120 -0.002 0.000 0.247 55 V C 1.936 178.043 176.094 0.022 0.000 1.051 55 V CA 1.560 63.874 62.300 0.025 0.000 1.036 55 V CB -0.436 31.396 31.823 0.015 0.000 0.654 55 V HN 0.349 nan 8.190 nan 0.000 0.451 56 E N -0.355 119.859 120.200 0.023 0.000 2.110 56 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 56 E C 2.210 178.822 176.600 0.021 0.000 0.988 56 E CA 1.403 57.814 56.400 0.019 0.000 0.804 56 E CB -0.186 29.526 29.700 0.020 0.000 0.745 56 E HN 0.453 nan 8.360 nan 0.000 0.458 57 V N 1.306 121.238 119.914 0.029 0.000 2.427 57 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 57 V C 2.221 178.326 176.094 0.019 0.000 1.051 57 V CA 1.284 63.599 62.300 0.024 0.000 1.048 57 V CB -0.338 31.503 31.823 0.030 0.000 0.666 57 V HN 0.273 nan 8.190 nan 0.000 0.456 58 L N 0.024 121.260 121.223 0.022 0.000 2.046 58 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 58 L C 2.393 179.271 176.870 0.014 0.000 1.077 58 L CA 2.025 56.876 54.840 0.018 0.000 0.747 58 L CB -0.660 41.411 42.059 0.021 0.000 0.896 58 L HN 0.405 nan 8.230 nan 0.000 0.432 59 D N 0.315 120.722 120.400 0.013 0.000 2.123 59 D HA -0.201 4.438 4.640 -0.002 0.000 0.196 59 D C 2.171 178.475 176.300 0.007 0.000 0.992 59 D CA 1.412 55.417 54.000 0.009 0.000 0.833 59 D CB 0.145 40.950 40.800 0.007 0.000 0.954 59 D HN 0.093 nan 8.370 nan 0.000 0.455 60 K N -0.315 120.090 120.400 0.008 0.000 2.097 60 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 60 K C 1.842 178.445 176.600 0.005 0.000 1.050 60 K CA 0.848 57.138 56.287 0.006 0.000 0.938 60 K CB -0.101 32.403 32.500 0.006 0.000 0.718 60 K HN 0.165 nan 8.250 nan 0.000 0.442 61 N N 1.272 119.977 118.700 0.007 0.000 2.166 61 N HA -0.095 4.644 4.740 -0.002 0.000 0.186 61 N C 1.791 177.305 175.510 0.006 0.000 1.019 61 N CA 0.955 54.008 53.050 0.006 0.000 0.856 61 N CB -0.146 38.346 38.487 0.008 0.000 0.993 61 N HN 0.178 nan 8.380 nan 0.000 0.426 62 I N 0.250 120.824 120.570 0.007 0.000 2.315 62 I HA -0.126 4.043 4.170 -0.002 0.000 0.248 62 I C 2.272 178.391 176.117 0.005 0.000 1.117 62 I CA 0.989 62.292 61.300 0.006 0.000 1.404 62 I CB -0.404 37.600 38.000 0.007 0.000 1.071 62 I HN 0.134 nan 8.210 nan 0.000 0.419 63 G N 1.000 109.802 108.800 0.004 0.000 2.408 63 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 63 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 63 G C 1.683 176.585 174.900 0.003 0.000 1.150 63 G CA 0.465 45.567 45.100 0.003 0.000 0.776 63 G HN 0.298 nan 8.290 nan 0.000 0.542 64 I N 0.373 120.945 120.570 0.003 0.000 2.179 64 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 64 I C 2.673 178.792 176.117 0.003 0.000 1.088 64 I CA 0.702 62.003 61.300 0.003 0.000 1.357 64 I CB -0.175 37.826 38.000 0.002 0.000 1.051 64 I HN 0.119 nan 8.210 nan 0.000 0.409 65 L N 0.526 121.751 121.223 0.004 0.000 2.083 65 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 65 L C 2.623 179.495 176.870 0.004 0.000 1.083 65 L CA 1.379 56.222 54.840 0.004 0.000 0.752 65 L CB -0.619 41.443 42.059 0.005 0.000 0.899 65 L HN 0.256 nan 8.230 nan 0.000 0.433 66 K N -0.123 120.279 120.400 0.004 0.000 2.057 66 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 66 K C 2.018 178.620 176.600 0.003 0.000 1.049 66 K CA 1.889 58.178 56.287 0.003 0.000 0.931 66 K CB -0.025 32.477 32.500 0.003 0.000 0.714 66 K HN 0.181 nan 8.250 nan 0.000 0.440 67 T N -0.025 114.531 114.554 0.003 0.000 2.746 67 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 67 T C 1.926 176.628 174.700 0.003 0.000 1.039 67 T CA 1.651 63.752 62.100 0.002 0.000 1.142 67 T CB -0.308 68.561 68.868 0.002 0.000 0.866 67 T HN 0.297 nan 8.240 nan 0.000 0.444 68 S N 0.710 116.412 115.700 0.003 0.000 2.383 68 S HA -0.055 4.414 4.470 -0.002 0.000 0.227 68 S C 1.981 176.584 174.600 0.005 0.000 1.026 68 S CA 0.739 58.941 58.200 0.004 0.000 0.981 68 S CB -0.410 62.792 63.200 0.004 0.000 0.818 68 S HN 0.307 nan 8.310 nan 0.000 0.472 69 L N 1.891 123.117 121.223 0.004 0.000 2.093 69 L HA 0.088 4.427 4.340 -0.002 0.000 0.208 69 L C 2.117 178.990 176.870 0.005 0.000 1.085 69 L CA 1.902 56.745 54.840 0.005 0.000 0.755 69 L CB -0.887 41.175 42.059 0.005 0.000 0.904 69 L HN 0.335 nan 8.230 nan 0.000 0.435 70 E N -1.184 119.018 120.200 0.004 0.000 2.110 70 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 70 E C 1.912 178.514 176.600 0.003 0.000 0.988 70 E CA 1.652 58.054 56.400 0.003 0.000 0.804 70 E CB -0.144 29.557 29.700 0.002 0.000 0.745 70 E HN 0.516 nan 8.360 nan 0.000 0.458 71 T N 0.695 115.252 114.554 0.004 0.000 2.777 71 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 71 T C 1.959 176.663 174.700 0.006 0.000 1.040 71 T CA 1.125 63.228 62.100 0.005 0.000 1.141 71 T CB -0.152 68.719 68.868 0.005 0.000 0.868 71 T HN 0.239 nan 8.240 nan 0.000 0.444 72 A N 2.343 125.167 122.820 0.007 0.000 1.902 72 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 72 A C 2.252 179.841 177.584 0.009 0.000 1.181 72 A CA 1.478 53.520 52.037 0.009 0.000 0.623 72 A CB -0.646 18.359 19.000 0.009 0.000 0.818 72 A HN 0.365 nan 8.150 nan 0.000 0.443 73 N N 0.001 118.705 118.700 0.007 0.000 2.104 73 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 73 N C 2.042 177.555 175.510 0.005 0.000 1.024 73 N CA 1.597 54.651 53.050 0.006 0.000 0.853 73 N CB -0.485 38.005 38.487 0.004 0.000 1.008 73 N HN 0.489 nan 8.380 nan 0.000 0.424 74 S N 0.610 116.312 115.700 0.004 0.000 2.368 74 S HA -0.093 4.376 4.470 -0.002 0.000 0.224 74 S C 1.227 175.830 174.600 0.005 0.000 1.029 74 S CA 1.051 59.252 58.200 0.002 0.000 0.988 74 S CB -0.124 63.077 63.200 0.002 0.000 0.838 74 S HN 0.164 nan 8.310 nan 0.000 0.462 75 D N 1.145 121.551 120.400 0.009 0.000 2.144 75 D HA 0.002 4.641 4.640 -0.002 0.000 0.200 75 D C 1.845 178.156 176.300 0.019 0.000 0.978 75 D CA 0.891 54.900 54.000 0.015 0.000 0.833 75 D CB -0.310 40.501 40.800 0.018 0.000 0.961 75 D HN 0.456 nan 8.370 nan 0.000 0.470 76 I N 0.729 121.309 120.570 0.017 0.000 2.252 76 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 76 I C 2.435 178.559 176.117 0.012 0.000 1.102 76 I CA 0.931 62.243 61.300 0.020 0.000 1.385 76 I CB -0.080 37.930 38.000 0.016 0.000 1.064 76 I HN -0.073 nan 8.210 nan 0.000 0.414 77 K N 0.508 120.910 120.400 0.003 0.000 2.057 77 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 77 K C 2.034 178.623 176.600 -0.017 0.000 1.049 77 K CA 1.887 58.170 56.287 -0.006 0.000 0.931 77 K CB -0.061 32.435 32.500 -0.007 0.000 0.714 77 K HN 0.220 nan 8.250 nan 0.000 0.440 78 T N 1.356 115.902 114.554 -0.013 0.000 2.746 78 T HA -0.100 4.250 4.350 -0.002 0.000 0.267 78 T C 1.793 176.466 174.700 -0.046 0.000 1.039 78 T CA 1.451 63.535 62.100 -0.027 0.000 1.142 78 T CB -0.124 68.738 68.868 -0.011 0.000 0.866 78 T HN 0.191 nan 8.240 nan 0.000 0.444 79 I N 1.018 121.586 120.570 -0.004 0.000 2.252 79 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 79 I C 2.704 178.795 176.117 -0.043 0.000 1.102 79 I CA 1.296 62.609 61.300 0.022 0.000 1.385 79 I CB -0.384 37.685 38.000 0.115 0.000 1.064 79 I HN 0.270 nan 8.210 nan 0.000 0.414 80 Q N 0.423 120.209 119.800 -0.022 0.000 2.226 80 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 80 Q C 1.496 177.451 176.000 -0.075 0.000 0.975 80 Q CA 1.223 57.008 55.803 -0.029 0.000 0.866 80 Q CB -0.065 28.666 28.738 -0.011 0.000 0.915 80 Q HN 0.571 nan 8.270 nan 0.000 0.440 81 E N -0.242 119.900 120.200 -0.097 0.000 2.474 81 E HA 0.108 4.457 4.350 -0.002 0.000 0.195 81 E C 1.435 177.927 176.600 -0.181 0.000 1.039 81 E CA 0.212 56.546 56.400 -0.110 0.000 0.881 81 E CB 0.337 29.991 29.700 -0.077 0.000 0.970 81 E HN 0.278 nan 8.360 nan 0.000 0.486 82 A N 0.936 123.571 122.820 -0.309 0.000 2.067 82 A HA 0.063 4.382 4.320 -0.002 0.000 0.219 82 A C 1.845 179.155 177.584 -0.458 0.000 1.158 82 A CA 1.012 52.755 52.037 -0.490 0.000 0.661 82 A CB -0.592 17.812 19.000 -0.993 0.000 0.801 82 A HN 0.334 nan 8.150 nan 0.000 0.452 83 G N -2.108 106.486 108.800 -0.344 0.000 2.212 83 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.255 83 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.255 83 G C -0.173 174.663 174.900 -0.108 0.000 1.062 83 G CA 0.111 45.101 45.100 -0.183 0.000 0.815 83 G HN 0.370 nan 8.290 nan 0.000 0.497 84 Y N -0.196 120.101 120.300 -0.005 0.000 2.480 84 Y HA 0.434 4.984 4.550 -0.000 0.000 0.338 84 Y C 1.602 177.506 175.900 0.007 0.000 1.220 84 Y CA -0.560 57.543 58.100 0.005 0.000 1.430 84 Y CB 0.397 38.866 38.460 0.016 0.000 1.311 84 Y HN 0.505 nan 8.280 nan 0.000 0.575 85 I N 2.978 123.671 120.570 0.204 0.000 2.437 85 I HA 0.597 4.766 4.170 -0.002 0.000 0.298 85 I C -2.222 174.009 176.117 0.189 0.000 0.984 85 I CA -2.142 59.234 61.300 0.127 0.000 1.214 85 I CB 1.304 39.324 38.000 0.034 0.000 1.365 85 I HN 0.392 nan 8.210 nan 0.000 0.469 86 P HA 0.265 nan 4.420 nan 0.000 0.276 86 P C -0.671 176.825 177.300 0.328 0.000 1.261 86 P CA -0.346 62.878 63.100 0.206 0.000 0.800 86 P CB 0.825 32.616 31.700 0.150 0.000 1.066 87 E N 0.050 120.341 120.200 0.152 0.000 2.436 87 E HA 0.332 4.681 4.350 -0.002 0.000 0.262 87 E C -0.384 176.127 176.600 -0.148 0.000 1.063 87 E CA -0.101 56.301 56.400 0.003 0.000 0.944 87 E CB 0.178 29.844 29.700 -0.056 0.000 0.950 87 E HN 0.545 nan 8.360 nan 0.000 0.444 88 A N 4.218 126.642 122.820 -0.659 0.000 2.269 88 A HA 0.596 4.915 4.320 -0.002 0.000 0.319 88 A C -2.258 174.937 177.584 -0.648 0.000 1.110 88 A CA -1.544 49.809 52.037 -1.140 0.000 0.847 88 A CB 0.061 17.915 19.000 -1.909 0.000 1.161 88 A HN 0.638 nan 8.150 nan 0.000 0.497 89 P HA 0.135 nan 4.420 nan 0.000 0.266 89 P C -0.680 176.488 177.300 -0.219 0.000 1.193 89 P CA 0.385 63.259 63.100 -0.376 0.000 0.770 89 P CB 0.287 31.773 31.700 -0.357 0.000 0.836 90 R N 2.312 122.751 120.500 -0.101 0.000 2.790 90 R HA 0.175 4.514 4.340 -0.002 0.000 0.274 90 R C -0.305 175.995 176.300 0.001 0.000 1.334 90 R CA -0.075 55.997 56.100 -0.048 0.000 1.543 90 R CB 0.055 30.323 30.300 -0.053 0.000 1.154 90 R HN 0.482 nan 8.270 nan 0.000 0.601 91 D N 0.093 120.524 120.400 0.052 0.000 2.582 91 D HA 0.119 4.758 4.640 -0.002 0.000 0.246 91 D C 1.012 177.341 176.300 0.049 0.000 1.334 91 D CA -0.047 53.987 54.000 0.057 0.000 0.805 91 D CB 0.784 41.639 40.800 0.092 0.000 1.087 91 D HN 0.399 nan 8.370 nan 0.000 0.499 92 G N 0.274 109.097 108.800 0.039 0.000 2.159 92 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.256 92 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.256 92 G C -0.042 174.860 174.900 0.003 0.000 0.977 92 G CA 0.184 45.293 45.100 0.016 0.000 0.652 92 G HN 0.475 nan 8.290 nan 0.000 0.531 93 Q N -0.290 119.520 119.800 0.017 0.000 2.348 93 Q HA 0.729 5.068 4.340 -0.002 0.000 0.271 93 Q C 0.070 175.991 176.000 -0.131 0.000 1.067 93 Q CA -0.286 55.461 55.803 -0.094 0.000 0.839 93 Q CB 2.104 30.726 28.738 -0.193 0.000 1.354 93 Q HN 0.685 nan 8.270 nan 0.000 0.447 94 A N 1.776 124.480 122.820 -0.193 0.000 2.331 94 A HA 0.568 4.887 4.320 -0.002 0.000 0.283 94 A C -1.401 176.021 177.584 -0.272 0.000 1.142 94 A CA -0.087 51.876 52.037 -0.123 0.000 0.812 94 A CB 0.188 19.154 19.000 -0.056 0.000 1.074 94 A HN 0.601 nan 8.150 nan 0.000 0.497 95 Y N 0.355 120.658 120.300 0.005 0.000 2.485 95 Y HA 0.528 5.077 4.550 -0.001 0.000 0.345 95 Y C 0.400 176.455 175.900 0.258 0.000 0.998 95 Y CA -0.631 57.539 58.100 0.117 0.000 1.059 95 Y CB 2.339 40.817 38.460 0.030 0.000 1.234 95 Y HN 0.716 nan 8.280 nan 0.000 0.461 96 V N -0.241 119.986 119.914 0.521 0.000 3.046 96 V HA 0.760 4.879 4.120 -0.002 0.000 0.316 96 V C -0.954 175.389 176.094 0.414 0.000 1.104 96 V CA -1.345 61.209 62.300 0.422 0.000 1.006 96 V CB 1.998 33.928 31.823 0.177 0.000 1.058 96 V HN 0.680 nan 8.190 nan 0.000 0.440 97 R N 1.875 122.456 120.500 0.136 0.000 2.265 97 R HA 0.669 5.008 4.340 -0.002 0.000 0.319 97 R C -0.630 175.620 176.300 -0.082 0.000 1.006 97 R CA -0.247 55.761 56.100 -0.153 0.000 0.880 97 R CB 0.873 30.966 30.300 -0.345 0.000 1.077 97 R HN 0.992 nan 8.270 nan 0.000 0.454 98 K N 3.093 123.453 120.400 -0.066 0.000 2.553 98 K HA 0.195 4.514 4.320 -0.002 0.000 0.250 98 K C -1.185 175.397 176.600 -0.030 0.000 0.953 98 K CA -0.495 55.782 56.287 -0.015 0.000 0.800 98 K CB 1.126 33.682 32.500 0.093 0.000 1.243 98 K HN 0.654 nan 8.250 nan 0.000 0.435 99 D N 3.279 123.657 120.400 -0.036 0.000 2.701 99 D HA -0.194 4.445 4.640 -0.002 0.000 0.235 99 D C 0.594 176.857 176.300 -0.062 0.000 1.155 99 D CA 2.039 56.018 54.000 -0.036 0.000 0.649 99 D CB -1.083 39.715 40.800 -0.003 0.000 1.050 99 D HN 1.115 nan 8.370 nan 0.000 0.425 100 G N -0.224 108.509 108.800 -0.112 0.000 2.153 100 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.252 100 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.252 100 G C 0.101 174.897 174.900 -0.172 0.000 0.994 100 G CA 0.919 45.933 45.100 -0.143 0.000 0.698 100 G HN 0.551 nan 8.290 nan 0.000 0.521 101 E N -2.103 117.986 120.200 -0.185 0.000 2.446 101 E HA 0.527 4.876 4.350 -0.002 0.000 0.276 101 E C -0.955 175.541 176.600 -0.175 0.000 0.969 101 E CA -1.161 55.151 56.400 -0.147 0.000 0.800 101 E CB 1.240 30.938 29.700 -0.003 0.000 1.341 101 E HN 0.220 nan 8.360 nan 0.000 0.460 102 W N 1.171 122.497 121.300 0.044 0.000 2.338 102 W HA 0.454 5.114 4.660 -0.001 0.000 0.307 102 W C -0.612 176.050 176.519 0.238 0.000 1.167 102 W CA -0.454 56.947 57.345 0.094 0.000 1.208 102 W CB 1.128 30.527 29.460 -0.101 0.000 1.228 102 W HN 0.083 nan 8.180 nan 0.000 0.499 103 V N 4.886 125.165 119.914 0.609 0.000 2.769 103 V HA 0.342 4.461 4.120 -0.002 0.000 0.312 103 V C 0.128 176.477 176.094 0.426 0.000 1.061 103 V CA -1.372 61.212 62.300 0.474 0.000 0.931 103 V CB 1.741 33.784 31.823 0.368 0.000 1.010 103 V HN 0.319 nan 8.190 nan 0.000 0.433 104 L N 3.487 124.809 121.223 0.166 0.000 2.513 104 L HA 0.028 4.367 4.340 -0.002 0.000 0.272 104 L C 1.418 178.310 176.870 0.035 0.000 1.187 104 L CA -0.022 54.734 54.840 -0.140 0.000 0.895 104 L CB 0.364 42.324 42.059 -0.165 0.000 1.147 104 L HN 0.667 nan 8.230 nan 0.000 0.483 105 L N 3.308 124.536 121.223 0.007 0.000 2.046 105 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 105 L C 2.597 179.542 176.870 0.124 0.000 1.077 105 L CA 2.180 57.115 54.840 0.158 0.000 0.747 105 L CB -0.478 41.616 42.059 0.059 0.000 0.896 105 L HN 0.876 nan 8.230 nan 0.000 0.432 106 S N -1.510 114.182 115.700 -0.012 0.000 2.420 106 S HA -0.262 4.207 4.470 -0.002 0.000 0.237 106 S C 1.982 176.542 174.600 -0.066 0.000 1.023 106 S CA 1.624 59.805 58.200 -0.032 0.000 0.991 106 S CB -1.833 61.327 63.200 -0.067 0.000 0.792 106 S HN 0.725 nan 8.310 nan 0.000 0.488 107 T N -1.545 112.918 114.554 -0.152 0.000 2.929 107 T HA 0.026 4.375 4.350 -0.002 0.000 0.271 107 T C 1.132 175.553 174.700 -0.464 0.000 1.085 107 T CA 0.825 62.719 62.100 -0.343 0.000 1.125 107 T CB -0.752 67.812 68.868 -0.508 0.000 0.874 107 T HN 0.508 nan 8.240 nan 0.000 0.494 108 F N 0.558 120.506 119.950 -0.004 0.000 2.721 108 F HA 0.506 5.031 4.527 -0.002 0.000 0.301 108 F C 1.002 176.801 175.800 -0.002 0.000 1.096 108 F CA -0.726 57.274 58.000 0.001 0.000 1.308 108 F CB 0.088 39.093 39.000 0.008 0.000 1.086 108 F HN 0.070 nan 8.300 nan 0.000 0.587 109 L N 0.000 121.293 121.223 0.116 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.883 54.840 0.072 0.000 0.813 109 L CB 0.000 42.090 42.059 0.051 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502