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 2re2_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGXKFAVA VSGDRVNGPG ESEEVQIYET DGGNVRLIEK YSNPALNATA DATA SEQUENCE ARGVFXLKSA LDHGANALVL SEIGSPGFNF IKNKXDVYIV PEXPVADALK DATA SEQUENCE LILEGKVSPA TAPTHDHG 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.745 175.900 -0.259 0.000 1.272 -3 Y CA 0.000 57.954 58.100 -0.244 0.000 1.940 -3 Y CB 0.000 38.180 38.460 -0.466 0.000 1.050 -2 F N 2.140 122.132 119.950 0.070 0.000 2.765 -2 F HA 0.326 4.852 4.527 -0.003 0.000 0.302 -2 F C 1.392 177.246 175.800 0.091 0.000 1.111 -2 F CA 0.851 58.913 58.000 0.103 0.000 1.359 -2 F CB 0.185 39.276 39.000 0.152 0.000 1.097 -2 F HN 0.259 nan 8.300 nan 0.000 0.577 -1 Q N 1.161 121.074 119.800 0.188 0.000 2.263 -1 Q HA 0.431 4.769 4.340 -0.003 0.000 0.289 -1 Q C 0.627 176.692 176.000 0.108 0.000 1.061 -1 Q CA 0.181 56.065 55.803 0.135 0.000 0.927 -1 Q CB -0.077 28.712 28.738 0.084 0.000 1.154 -1 Q HN 0.798 nan 8.270 nan 0.000 0.378 3 F N 1.590 121.638 119.950 0.163 0.000 2.427 3 F HA 0.528 5.053 4.527 -0.003 0.000 0.346 3 F C 0.496 176.406 175.800 0.183 0.000 1.120 3 F CA -0.638 57.461 58.000 0.166 0.000 1.033 3 F CB 1.846 40.920 39.000 0.124 0.000 1.126 3 F HN 0.520 nan 8.300 nan 0.000 0.462 4 A N 3.847 126.844 122.820 0.295 0.000 2.252 4 A HA 0.698 5.016 4.320 -0.003 0.000 0.309 4 A C -0.854 176.858 177.584 0.213 0.000 1.285 4 A CA -0.543 51.624 52.037 0.216 0.000 0.900 4 A CB 0.215 19.309 19.000 0.157 0.000 1.157 4 A HN 0.548 nan 8.150 nan 0.000 0.536 5 V N 2.158 122.186 119.914 0.188 0.000 2.459 5 V HA 0.626 4.744 4.120 -0.003 0.000 0.295 5 V C 0.634 176.767 176.094 0.067 0.000 1.029 5 V CA -0.513 61.873 62.300 0.144 0.000 0.874 5 V CB 1.430 33.352 31.823 0.166 0.000 0.985 5 V HN 1.057 nan 8.190 nan 0.000 0.438 6 A N 4.901 127.752 122.820 0.052 0.000 2.309 6 A HA 0.742 5.060 4.320 -0.003 0.000 0.290 6 A C -0.500 177.093 177.584 0.015 0.000 1.206 6 A CA -0.293 51.754 52.037 0.017 0.000 0.850 6 A CB 0.467 19.487 19.000 0.034 0.000 1.118 6 A HN 0.731 nan 8.150 nan 0.000 0.523 7 V N 2.176 122.086 119.914 -0.005 0.000 2.709 7 V HA 0.622 4.740 4.120 -0.003 0.000 0.308 7 V C -0.059 176.030 176.094 -0.008 0.000 1.062 7 V CA -0.479 61.822 62.300 0.002 0.000 0.901 7 V CB 2.218 34.050 31.823 0.014 0.000 1.003 7 V HN 0.853 nan 8.190 nan 0.000 0.425 8 S N 1.914 117.613 115.700 -0.002 0.000 2.594 8 S HA 0.658 5.126 4.470 -0.003 0.000 0.296 8 S C 0.582 175.181 174.600 -0.001 0.000 1.124 8 S CA 0.047 58.245 58.200 -0.003 0.000 1.011 8 S CB 1.573 64.772 63.200 -0.002 0.000 1.016 8 S HN 1.726 nan 8.310 nan 0.000 0.485 9 G N 2.694 111.493 108.800 -0.001 0.000 2.356 9 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.296 9 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.296 9 G C 0.105 175.005 174.900 0.001 0.000 1.022 9 G CA 0.679 45.779 45.100 -0.000 0.000 0.961 9 G HN 1.064 nan 8.290 nan 0.000 0.510 10 D N -2.360 118.043 120.400 0.005 0.000 2.983 10 D HA -0.198 4.440 4.640 -0.003 0.000 0.225 10 D C 0.832 177.130 176.300 -0.004 0.000 1.174 10 D CA 1.826 55.831 54.000 0.008 0.000 0.831 10 D CB -0.106 40.698 40.800 0.007 0.000 1.104 10 D HN 0.728 nan 8.370 nan 0.000 0.421 11 R N -0.572 119.926 120.500 -0.004 0.000 2.740 11 R HA 0.582 4.920 4.340 -0.003 0.000 0.282 11 R C -0.325 175.973 176.300 -0.004 0.000 0.969 11 R CA -0.993 55.102 56.100 -0.009 0.000 0.918 11 R CB 1.497 31.793 30.300 -0.007 0.000 1.175 11 R HN -0.041 nan 8.270 nan 0.000 0.464 12 V N 3.182 123.092 119.914 -0.008 0.000 2.521 12 V HA 0.119 4.237 4.120 -0.003 0.000 0.286 12 V C 0.756 176.859 176.094 0.015 0.000 1.034 12 V CA 0.336 62.639 62.300 0.005 0.000 1.045 12 V CB 0.010 31.834 31.823 0.001 0.000 0.974 12 V HN 0.690 nan 8.190 nan 0.000 0.480 13 N N 1.833 120.547 118.700 0.023 0.000 3.283 13 N HA 0.637 5.375 4.740 -0.003 0.000 0.338 13 N C -0.048 175.488 175.510 0.043 0.000 1.517 13 N CA -0.607 52.460 53.050 0.027 0.000 0.733 13 N CB 1.730 40.227 38.487 0.018 0.000 1.797 13 N HN 0.710 nan 8.380 nan 0.000 0.637 14 G N 0.201 109.030 108.800 0.048 0.000 2.451 14 G HA2 0.287 4.245 3.960 -0.003 0.000 0.303 14 G HA3 0.287 4.245 3.960 -0.003 0.000 0.303 14 G C -1.801 173.139 174.900 0.066 0.000 1.166 14 G CA -1.006 44.136 45.100 0.070 0.000 0.884 14 G HN 0.289 nan 8.290 nan 0.000 0.514 15 P HA -0.069 nan 4.420 nan 0.000 0.217 15 P C 1.720 179.060 177.300 0.066 0.000 1.150 15 P CA 1.563 64.707 63.100 0.073 0.000 0.832 15 P CB 0.162 31.915 31.700 0.089 0.000 0.787 16 G N -0.384 108.461 108.800 0.076 0.000 2.572 16 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.216 16 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.216 16 G C 1.350 176.275 174.900 0.042 0.000 1.133 16 G CA 0.363 45.502 45.100 0.065 0.000 0.791 16 G HN 0.192 nan 8.290 nan 0.000 0.538 17 E N 0.254 120.476 120.200 0.036 0.000 2.572 17 E HA 0.081 4.429 4.350 -0.003 0.000 0.220 17 E C 1.109 177.717 176.600 0.013 0.000 0.945 17 E CA 0.019 56.432 56.400 0.021 0.000 1.070 17 E CB 0.566 30.276 29.700 0.018 0.000 1.090 17 E HN 0.382 nan 8.360 nan 0.000 0.506 18 S N 0.711 116.419 115.700 0.013 0.000 2.572 18 S HA 0.134 4.602 4.470 -0.003 0.000 0.279 18 S C 1.079 175.672 174.600 -0.012 0.000 1.341 18 S CA -0.275 57.925 58.200 0.001 0.000 1.043 18 S CB 1.513 64.713 63.200 -0.001 0.000 0.887 18 S HN -0.002 nan 8.310 nan 0.000 0.516 19 E N 1.646 121.836 120.200 -0.016 0.000 2.110 19 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 19 E C 0.217 176.789 176.600 -0.046 0.000 0.988 19 E CA 1.135 57.522 56.400 -0.021 0.000 0.804 19 E CB 0.089 29.779 29.700 -0.016 0.000 0.745 19 E HN 0.795 nan 8.360 nan 0.000 0.458 20 E N -0.494 119.662 120.200 -0.074 0.000 2.393 20 E HA 0.385 4.733 4.350 -0.003 0.000 0.273 20 E C -1.448 175.019 176.600 -0.221 0.000 0.918 20 E CA -0.661 55.649 56.400 -0.150 0.000 0.773 20 E CB 2.926 32.555 29.700 -0.119 0.000 1.275 20 E HN -0.196 nan 8.360 nan 0.000 0.451 21 V N 2.053 121.690 119.914 -0.462 0.000 2.398 21 V HA 0.260 4.378 4.120 -0.003 0.000 0.286 21 V C -0.528 175.291 176.094 -0.459 0.000 1.026 21 V CA -0.629 61.362 62.300 -0.515 0.000 0.868 21 V CB 1.237 32.546 31.823 -0.856 0.000 0.982 21 V HN 0.571 nan 8.190 nan 0.000 0.443 22 Q N 4.673 124.363 119.800 -0.184 0.000 2.331 22 Q HA 0.594 4.932 4.340 -0.003 0.000 0.267 22 Q C -1.288 174.683 176.000 -0.049 0.000 1.006 22 Q CA -0.693 55.033 55.803 -0.127 0.000 0.818 22 Q CB 2.759 31.494 28.738 -0.004 0.000 1.276 22 Q HN 0.530 nan 8.270 nan 0.000 0.450 23 I N 3.025 123.517 120.570 -0.130 0.000 2.362 23 I HA 0.342 4.510 4.170 -0.003 0.000 0.289 23 I C -0.800 175.226 176.117 -0.152 0.000 0.994 23 I CA -0.653 60.650 61.300 0.004 0.000 1.158 23 I CB 0.259 38.313 38.000 0.091 0.000 1.315 23 I HN 0.583 nan 8.210 nan 0.000 0.451 24 Y N 3.686 124.070 120.300 0.139 0.000 2.429 24 Y HA 0.446 4.994 4.550 -0.004 0.000 0.342 24 Y C 0.450 176.460 175.900 0.182 0.000 1.004 24 Y CA -0.683 57.495 58.100 0.129 0.000 1.075 24 Y CB 1.907 40.419 38.460 0.087 0.000 1.214 24 Y HN 0.519 nan 8.280 nan 0.000 0.455 25 E N 0.886 121.249 120.200 0.273 0.000 2.207 25 E HA 0.570 4.918 4.350 -0.003 0.000 0.270 25 E C -1.227 175.504 176.600 0.218 0.000 0.927 25 E CA -0.538 55.996 56.400 0.224 0.000 0.799 25 E CB 1.706 31.488 29.700 0.137 0.000 1.172 25 E HN 0.634 nan 8.360 nan 0.000 0.404 26 T N 1.309 115.993 114.554 0.217 0.000 2.903 26 T HA 0.187 4.535 4.350 -0.003 0.000 0.299 26 T C -0.727 174.061 174.700 0.146 0.000 1.093 26 T CA -0.635 61.567 62.100 0.170 0.000 1.002 26 T CB 1.043 70.023 68.868 0.186 0.000 1.127 26 T HN 0.590 nan 8.240 nan 0.000 0.488 27 D N 0.751 121.215 120.400 0.107 0.000 2.368 27 D HA 0.325 4.963 4.640 -0.003 0.000 0.218 27 D C 1.397 177.762 176.300 0.109 0.000 1.112 27 D CA 0.598 54.656 54.000 0.097 0.000 0.834 27 D CB -0.061 40.779 40.800 0.067 0.000 0.953 27 D HN 1.000 nan 8.370 nan 0.000 0.505 28 G N -1.096 107.782 108.800 0.130 0.000 2.238 28 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.217 28 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.217 28 G C 0.964 175.894 174.900 0.049 0.000 0.996 28 G CA 0.116 45.300 45.100 0.139 0.000 0.632 28 G HN 0.798 nan 8.290 nan 0.000 0.503 29 G N -0.140 108.676 108.800 0.026 0.000 2.645 29 G HA2 0.252 4.210 3.960 -0.003 0.000 0.210 29 G HA3 0.252 4.210 3.960 -0.003 0.000 0.210 29 G C 0.230 175.118 174.900 -0.019 0.000 1.304 29 G CA 0.457 45.552 45.100 -0.010 0.000 0.556 29 G HN 0.368 nan 8.290 nan 0.000 1.003 30 N N 0.898 119.602 118.700 0.006 0.000 2.530 30 N HA 0.454 5.192 4.740 -0.003 0.000 0.273 30 N C -0.888 174.635 175.510 0.022 0.000 1.173 30 N CA 0.296 53.353 53.050 0.012 0.000 0.967 30 N CB 2.483 40.985 38.487 0.026 0.000 1.109 30 N HN -0.005 nan 8.380 nan 0.000 0.453 31 V N 1.805 121.733 119.914 0.023 0.000 2.789 31 V HA 0.493 4.611 4.120 -0.003 0.000 0.311 31 V C -0.020 176.148 176.094 0.124 0.000 1.073 31 V CA -0.833 61.506 62.300 0.064 0.000 0.921 31 V CB 2.504 34.315 31.823 -0.020 0.000 1.009 31 V HN 0.612 nan 8.190 nan 0.000 0.426 32 R N 2.874 123.484 120.500 0.184 0.000 2.628 32 R HA 0.618 4.956 4.340 -0.003 0.000 0.288 32 R C -1.507 174.873 176.300 0.133 0.000 0.980 32 R CA -0.868 55.321 56.100 0.148 0.000 0.891 32 R CB 1.797 32.147 30.300 0.083 0.000 1.188 32 R HN 0.643 nan 8.270 nan 0.000 0.450 33 L N 7.035 128.261 121.223 0.006 0.000 2.433 33 L HA 0.212 4.550 4.340 -0.003 0.000 0.275 33 L C 0.631 177.401 176.870 -0.167 0.000 1.128 33 L CA 0.505 55.139 54.840 -0.344 0.000 0.875 33 L CB 0.664 42.516 42.059 -0.345 0.000 1.171 33 L HN 0.826 nan 8.230 nan 0.000 0.463 34 I N 0.589 121.069 120.570 -0.149 0.000 3.854 34 I HA 0.429 4.597 4.170 -0.003 0.000 0.312 34 I C 0.316 176.421 176.117 -0.021 0.000 1.273 34 I CA -0.059 61.215 61.300 -0.043 0.000 1.298 34 I CB 0.219 38.225 38.000 0.010 0.000 1.071 34 I HN 0.633 nan 8.210 nan 0.000 0.428 35 E N 2.216 122.388 120.200 -0.046 0.000 2.380 35 E HA 0.415 4.763 4.350 -0.003 0.000 0.281 35 E C -1.612 174.995 176.600 0.012 0.000 0.999 35 E CA -0.816 55.609 56.400 0.043 0.000 0.800 35 E CB 2.150 31.943 29.700 0.155 0.000 1.228 35 E HN 0.336 nan 8.360 nan 0.000 0.436 36 K N 2.033 122.473 120.400 0.067 0.000 2.498 36 K HA 0.585 4.903 4.320 -0.003 0.000 0.254 36 K C -1.730 174.946 176.600 0.127 0.000 0.933 36 K CA -0.728 55.558 56.287 -0.002 0.000 0.806 36 K CB 1.511 33.972 32.500 -0.066 0.000 1.301 36 K HN 0.455 nan 8.250 nan 0.000 0.432 37 Y N -1.947 118.317 120.300 -0.060 0.000 2.624 37 Y HA 0.456 5.004 4.550 -0.004 0.000 0.334 37 Y C -1.015 174.864 175.900 -0.035 0.000 1.155 37 Y CA -1.308 56.767 58.100 -0.043 0.000 1.046 37 Y CB 1.033 39.462 38.460 -0.052 0.000 1.316 37 Y HN 0.507 nan 8.280 nan 0.000 0.457 38 S N 2.175 117.933 115.700 0.096 0.000 2.549 38 S HA 0.008 4.476 4.470 -0.003 0.000 0.286 38 S C -0.010 174.613 174.600 0.039 0.000 1.314 38 S CA -0.343 57.876 58.200 0.032 0.000 1.062 38 S CB -0.063 63.175 63.200 0.063 0.000 0.865 38 S HN 0.650 nan 8.310 nan 0.000 0.498 39 N N 3.444 122.124 118.700 -0.032 0.000 2.438 39 N HA 0.115 4.853 4.740 -0.003 0.000 0.267 39 N C -1.818 173.735 175.510 0.071 0.000 1.222 39 N CA -1.908 51.131 53.050 -0.018 0.000 0.930 39 N CB 0.846 39.314 38.487 -0.032 0.000 1.083 39 N HN 0.176 nan 8.380 nan 0.000 0.476 40 P HA -0.069 nan 4.420 nan 0.000 0.222 40 P C 0.777 178.138 177.300 0.102 0.000 1.147 40 P CA 0.907 64.089 63.100 0.138 0.000 0.790 40 P CB 0.096 31.911 31.700 0.191 0.000 0.780 41 A N -0.033 122.846 122.820 0.099 0.000 1.986 41 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 41 A C 2.099 179.701 177.584 0.030 0.000 1.171 41 A CA 1.485 53.570 52.037 0.079 0.000 0.640 41 A CB -1.698 17.347 19.000 0.075 0.000 0.811 41 A HN 0.181 nan 8.150 nan 0.000 0.451 42 L N -0.995 120.244 121.223 0.026 0.000 2.265 42 L HA -0.176 4.162 4.340 -0.003 0.000 0.215 42 L C 1.794 178.661 176.870 -0.004 0.000 1.117 42 L CA 1.457 56.302 54.840 0.009 0.000 0.782 42 L CB -0.565 41.501 42.059 0.012 0.000 0.914 42 L HN 0.498 nan 8.230 nan 0.000 0.441 43 N N -0.238 118.460 118.700 -0.004 0.000 2.373 43 N HA 0.131 4.869 4.740 -0.003 0.000 0.181 43 N C 0.643 176.112 175.510 -0.068 0.000 1.082 43 N CA 0.001 53.038 53.050 -0.023 0.000 0.885 43 N CB 0.269 38.752 38.487 -0.006 0.000 0.977 43 N HN 0.204 nan 8.380 nan 0.000 0.462 44 A N 0.186 122.946 122.820 -0.100 0.000 2.388 44 A HA 0.219 4.537 4.320 -0.003 0.000 0.257 44 A C 1.128 178.627 177.584 -0.143 0.000 1.095 44 A CA -0.148 51.764 52.037 -0.208 0.000 0.791 44 A CB 0.397 19.204 19.000 -0.321 0.000 1.029 44 A HN 0.088 nan 8.150 nan 0.000 0.489 45 T N 1.130 115.590 114.554 -0.157 0.000 2.896 45 T HA 0.316 4.664 4.350 -0.003 0.000 0.263 45 T C 0.880 175.526 174.700 -0.091 0.000 1.050 45 T CA 1.568 63.606 62.100 -0.102 0.000 1.140 45 T CB -0.074 68.739 68.868 -0.091 0.000 0.877 45 T HN 1.066 nan 8.240 nan 0.000 0.457 46 A N -0.592 122.152 122.820 -0.126 0.000 2.527 46 A HA 0.764 5.082 4.320 -0.003 0.000 0.293 46 A C 0.365 177.910 177.584 -0.066 0.000 1.117 46 A CA -0.244 51.749 52.037 -0.073 0.000 0.723 46 A CB 0.730 19.698 19.000 -0.053 0.000 1.313 46 A HN 0.955 nan 8.150 nan 0.000 0.411 47 A N -0.000 122.837 122.820 0.029 0.000 2.822 47 A HA -0.210 4.108 4.320 -0.003 0.000 0.287 47 A C 1.357 179.043 177.584 0.172 0.000 1.479 47 A CA 1.669 53.780 52.037 0.123 0.000 0.779 47 A CB -2.032 17.100 19.000 0.220 0.000 1.022 47 A HN 0.956 nan 8.150 nan 0.000 0.532 48 R N -0.695 119.857 120.500 0.087 0.000 2.091 48 R HA -0.090 4.248 4.340 -0.003 0.000 0.238 48 R C 2.510 178.884 176.300 0.124 0.000 1.136 48 R CA 1.768 57.921 56.100 0.089 0.000 0.959 48 R CB -0.389 29.937 30.300 0.043 0.000 0.856 48 R HN 0.770 nan 8.270 nan 0.000 0.437 49 G N 0.421 109.285 108.800 0.107 0.000 2.421 49 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.216 49 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.216 49 G C 1.479 176.406 174.900 0.045 0.000 1.171 49 G CA 0.842 45.997 45.100 0.091 0.000 0.775 49 G HN 0.140 nan 8.290 nan 0.000 0.543 50 V N 0.614 120.534 119.914 0.011 0.000 2.332 50 V HA -0.050 4.068 4.120 -0.003 0.000 0.248 50 V C 1.729 177.614 176.094 -0.349 0.000 1.055 50 V CA 0.904 63.068 62.300 -0.226 0.000 1.038 50 V CB -0.591 31.090 31.823 -0.238 0.000 0.651 50 V HN 0.198 nan 8.190 nan 0.000 0.450 54 K N 1.646 121.986 120.400 -0.100 0.000 2.097 54 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 54 K C 2.062 178.719 176.600 0.095 0.000 1.049 54 K CA 2.263 58.532 56.287 -0.031 0.000 0.933 54 K CB -0.191 32.085 32.500 -0.373 0.000 0.717 54 K HN 0.376 nan 8.250 nan 0.000 0.442 55 S N -0.281 115.489 115.700 0.117 0.000 2.383 55 S HA -0.062 4.406 4.470 -0.003 0.000 0.227 55 S C 2.178 176.957 174.600 0.298 0.000 1.026 55 S CA 1.023 59.363 58.200 0.233 0.000 0.981 55 S CB -0.546 62.810 63.200 0.260 0.000 0.818 55 S HN 0.343 nan 8.310 nan 0.000 0.472 56 A N 1.796 124.750 122.820 0.223 0.000 1.908 56 A HA 0.036 4.354 4.320 -0.003 0.000 0.218 56 A C 2.266 179.974 177.584 0.208 0.000 1.181 56 A CA 1.688 53.855 52.037 0.216 0.000 0.627 56 A CB -1.044 18.054 19.000 0.163 0.000 0.818 56 A HN 0.572 nan 8.150 nan 0.000 0.445 57 L N 0.116 121.449 121.223 0.184 0.000 2.017 57 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 57 L C 1.736 178.676 176.870 0.116 0.000 1.073 57 L CA 2.508 57.428 54.840 0.134 0.000 0.745 57 L CB -0.665 41.480 42.059 0.145 0.000 0.894 57 L HN 0.341 nan 8.230 nan 0.000 0.432 58 D N -1.207 119.275 120.400 0.137 0.000 2.158 58 D HA -0.207 4.430 4.640 -0.003 0.000 0.197 58 D C 1.758 178.052 176.300 -0.010 0.000 0.995 58 D CA 1.417 55.453 54.000 0.061 0.000 0.846 58 D CB -0.217 40.627 40.800 0.074 0.000 0.941 58 D HN 0.555 nan 8.370 nan 0.000 0.456 59 H N -1.007 118.086 119.070 0.040 0.000 2.526 59 H HA 0.232 4.786 4.556 -0.004 0.000 0.274 59 H C 1.247 176.604 175.328 0.049 0.000 0.999 59 H CA 0.536 56.607 56.048 0.039 0.000 1.157 59 H CB 0.563 30.383 29.762 0.098 0.000 1.407 59 H HN 0.175 nan 8.280 nan 0.000 0.568 60 G N 1.116 109.979 108.800 0.105 0.000 2.148 60 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.254 60 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.254 60 G C 0.588 175.531 174.900 0.071 0.000 0.981 60 G CA 0.257 45.394 45.100 0.063 0.000 0.670 60 G HN 0.640 nan 8.290 nan 0.000 0.528 61 A N -0.547 122.334 122.820 0.103 0.000 2.483 61 A HA 0.567 4.885 4.320 -0.003 0.000 0.238 61 A C 1.035 178.630 177.584 0.020 0.000 1.070 61 A CA 1.113 53.195 52.037 0.076 0.000 0.770 61 A CB 0.137 19.204 19.000 0.112 0.000 1.008 61 A HN 0.571 nan 8.150 nan 0.000 0.497 62 N N 0.033 118.710 118.700 -0.038 0.000 2.322 62 N HA 0.414 5.152 4.740 -0.003 0.000 0.181 62 N C -0.028 175.433 175.510 -0.083 0.000 1.088 62 N CA 0.718 53.725 53.050 -0.072 0.000 0.885 62 N CB 0.558 38.983 38.487 -0.104 0.000 1.013 62 N HN 0.822 nan 8.380 nan 0.000 0.472 63 A N 0.128 122.889 122.820 -0.098 0.000 2.606 63 A HA 0.671 4.989 4.320 -0.003 0.000 0.293 63 A C -1.966 175.708 177.584 0.150 0.000 1.082 63 A CA -0.547 51.501 52.037 0.018 0.000 0.685 63 A CB 1.097 20.105 19.000 0.014 0.000 1.284 63 A HN -0.048 nan 8.150 nan 0.000 0.408 64 L N 0.503 121.871 121.223 0.243 0.000 2.334 64 L HA 0.717 5.055 4.340 -0.003 0.000 0.273 64 L C -0.423 176.660 176.870 0.355 0.000 1.013 64 L CA -0.719 54.273 54.840 0.254 0.000 0.816 64 L CB 1.735 43.897 42.059 0.172 0.000 1.278 64 L HN 0.432 nan 8.230 nan 0.000 0.431 65 V N 4.552 124.637 119.914 0.285 0.000 2.409 65 V HA 0.612 4.730 4.120 -0.003 0.000 0.290 65 V C -0.230 175.952 176.094 0.147 0.000 1.017 65 V CA -0.452 61.985 62.300 0.228 0.000 0.841 65 V CB 1.612 33.525 31.823 0.148 0.000 1.003 65 V HN 0.528 nan 8.190 nan 0.000 0.426 66 L N 2.996 124.300 121.223 0.135 0.000 2.359 66 L HA 0.528 4.866 4.340 -0.003 0.000 0.256 66 L C 1.015 177.936 176.870 0.086 0.000 1.026 66 L CA -0.558 54.343 54.840 0.103 0.000 0.828 66 L CB 2.539 44.665 42.059 0.112 0.000 1.406 66 L HN 0.598 nan 8.230 nan 0.000 0.413 67 S N -1.250 114.493 115.700 0.072 0.000 2.524 67 S HA 0.174 4.642 4.470 -0.003 0.000 0.216 67 S C 0.091 174.736 174.600 0.076 0.000 0.987 67 S CA 0.006 58.243 58.200 0.063 0.000 0.909 67 S CB -0.192 63.037 63.200 0.048 0.000 0.781 67 S HN 0.757 nan 8.310 nan 0.000 0.521 68 E N -0.453 119.804 120.200 0.095 0.000 2.416 68 E HA 0.705 5.053 4.350 -0.003 0.000 0.280 68 E C -1.569 175.092 176.600 0.103 0.000 1.055 68 E CA -1.084 55.389 56.400 0.120 0.000 0.825 68 E CB 1.071 30.894 29.700 0.204 0.000 1.312 68 E HN 0.192 nan 8.360 nan 0.000 0.452 69 I N 0.580 121.164 120.570 0.022 0.000 2.743 69 I HA 0.563 4.731 4.170 -0.003 0.000 0.292 69 I C -0.523 175.376 176.117 -0.363 0.000 1.343 69 I CA -0.542 60.736 61.300 -0.037 0.000 1.038 69 I CB 1.857 39.899 38.000 0.069 0.000 1.311 69 I HN 0.789 nan 8.210 nan 0.000 0.426 70 G N 2.558 111.113 108.800 -0.408 0.000 2.535 70 G HA2 0.270 4.228 3.960 -0.003 0.000 0.303 70 G HA3 0.270 4.228 3.960 -0.003 0.000 0.303 70 G C 0.619 175.430 174.900 -0.148 0.000 1.237 70 G CA 0.234 44.975 45.100 -0.599 0.000 0.986 70 G HN 0.651 nan 8.290 nan 0.000 0.494 71 S N -0.045 115.611 115.700 -0.074 0.000 2.356 71 S HA -0.056 4.412 4.470 -0.003 0.000 0.223 71 S C 0.195 174.866 174.600 0.118 0.000 1.032 71 S CA 1.832 60.059 58.200 0.046 0.000 1.005 71 S CB -0.756 62.463 63.200 0.032 0.000 0.867 71 S HN 0.345 nan 8.310 nan 0.000 0.449 72 P HA 0.006 nan 4.420 nan 0.000 0.215 72 P C 1.628 179.013 177.300 0.141 0.000 1.157 72 P CA 1.470 64.640 63.100 0.117 0.000 0.868 72 P CB -0.592 31.170 31.700 0.103 0.000 0.788 73 G N -1.201 107.676 108.800 0.128 0.000 2.418 73 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.217 73 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.217 73 G C 1.413 176.436 174.900 0.205 0.000 1.158 73 G CA 0.286 45.475 45.100 0.150 0.000 0.771 73 G HN 0.167 nan 8.290 nan 0.000 0.545 74 F N 2.268 122.242 119.950 0.041 0.000 2.134 74 F HA -0.076 4.448 4.527 -0.005 0.000 0.299 74 F C 2.409 178.230 175.800 0.035 0.000 1.097 74 F CA 1.613 59.626 58.000 0.021 0.000 1.264 74 F CB -0.137 38.848 39.000 -0.025 0.000 1.001 74 F HN 0.053 nan 8.300 nan 0.000 0.479 75 N N -0.046 118.714 118.700 0.099 0.000 2.223 75 N HA -0.219 4.519 4.740 -0.003 0.000 0.185 75 N C 1.833 177.323 175.510 -0.033 0.000 1.016 75 N CA 1.371 54.421 53.050 0.000 0.000 0.863 75 N CB -0.945 37.593 38.487 0.085 0.000 0.983 75 N HN 0.407 nan 8.380 nan 0.000 0.429 76 F N 0.860 120.758 119.950 -0.085 0.000 2.102 76 F HA -0.077 4.449 4.527 -0.002 0.000 0.298 76 F C 1.949 177.671 175.800 -0.130 0.000 1.105 76 F CA 1.003 58.949 58.000 -0.091 0.000 1.239 76 F CB -0.107 38.852 39.000 -0.068 0.000 0.991 76 F HN -0.064 nan 8.300 nan 0.000 0.474 77 I N 0.631 121.103 120.570 -0.164 0.000 3.462 77 I HA -0.021 4.147 4.170 -0.003 0.000 0.290 77 I C 2.228 178.140 176.117 -0.341 0.000 1.236 77 I CA 0.551 61.701 61.300 -0.251 0.000 1.418 77 I CB -0.658 37.341 38.000 -0.001 0.000 1.102 77 I HN 0.174 nan 8.210 nan 0.000 0.441 78 K N -0.141 119.965 120.400 -0.490 0.000 2.152 78 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 78 K C 1.105 177.498 176.600 -0.345 0.000 1.048 78 K CA 2.249 58.170 56.287 -0.611 0.000 0.933 78 K CB -0.813 31.059 32.500 -1.047 0.000 0.721 78 K HN 0.361 nan 8.250 nan 0.000 0.447 79 N N 0.397 118.927 118.700 -0.283 0.000 2.398 79 N HA 0.041 4.779 4.740 -0.003 0.000 0.188 79 N C -0.385 175.015 175.510 -0.183 0.000 1.122 79 N CA 0.029 52.959 53.050 -0.199 0.000 0.866 79 N CB 0.354 38.738 38.487 -0.171 0.000 0.970 79 N HN 0.203 nan 8.380 nan 0.000 0.462 83 V N 1.986 121.794 119.914 -0.176 0.000 2.448 83 V HA 0.413 4.531 4.120 -0.003 0.000 0.295 83 V C -0.965 175.002 176.094 -0.213 0.000 1.025 83 V CA -0.576 61.689 62.300 -0.058 0.000 0.859 83 V CB 1.042 32.922 31.823 0.095 0.000 0.988 83 V HN 0.406 nan 8.190 nan 0.000 0.431 84 Y N 4.699 125.094 120.300 0.158 0.000 2.369 84 Y HA 0.529 5.078 4.550 -0.002 0.000 0.337 84 Y C 0.178 176.134 175.900 0.093 0.000 0.961 84 Y CA -0.927 57.252 58.100 0.131 0.000 1.186 84 Y CB 1.243 39.792 38.460 0.148 0.000 1.139 84 Y HN 0.369 nan 8.280 nan 0.000 0.494 85 I N 5.915 126.589 120.570 0.174 0.000 2.325 85 I HA 0.328 4.496 4.170 -0.003 0.000 0.291 85 I C 0.046 176.225 176.117 0.102 0.000 1.019 85 I CA -0.643 60.725 61.300 0.114 0.000 1.302 85 I CB 0.631 38.671 38.000 0.066 0.000 1.401 85 I HN 0.359 nan 8.210 nan 0.000 0.485 86 V N 5.340 125.301 119.914 0.078 0.000 3.001 86 V HA 0.714 4.831 4.120 -0.003 0.000 0.314 86 V C -2.685 173.426 176.094 0.028 0.000 1.099 86 V CA -2.420 59.907 62.300 0.044 0.000 0.989 86 V CB 1.563 33.398 31.823 0.020 0.000 1.040 86 V HN 0.449 nan 8.190 nan 0.000 0.434 87 P HA 0.194 nan 4.420 nan 0.000 0.269 87 P C -0.115 177.187 177.300 0.003 0.000 1.217 87 P CA 0.059 63.163 63.100 0.007 0.000 0.783 87 P CB 0.353 32.052 31.700 -0.002 0.000 0.898 91 V N 0.668 120.526 119.914 -0.094 0.000 2.287 91 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 91 V C 2.250 178.195 176.094 -0.249 0.000 1.053 91 V CA 2.782 64.985 62.300 -0.162 0.000 1.027 91 V CB -1.049 30.688 31.823 -0.144 0.000 0.646 91 V HN 0.872 nan 8.190 nan 0.000 0.447 92 A N -0.154 122.538 122.820 -0.213 0.000 1.933 92 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 92 A C 1.966 179.427 177.584 -0.205 0.000 1.175 92 A CA 1.965 53.863 52.037 -0.232 0.000 0.628 92 A CB -0.609 18.302 19.000 -0.150 0.000 0.814 92 A HN 0.567 nan 8.150 nan 0.000 0.444 93 D N 0.234 120.543 120.400 -0.152 0.000 2.144 93 D HA -0.046 4.592 4.640 -0.003 0.000 0.199 93 D C 2.191 178.398 176.300 -0.155 0.000 0.984 93 D CA 1.477 55.399 54.000 -0.131 0.000 0.834 93 D CB -0.452 40.293 40.800 -0.091 0.000 0.955 93 D HN 0.440 nan 8.370 nan 0.000 0.465 94 A N 0.752 123.470 122.820 -0.169 0.000 1.873 94 A HA -0.085 4.233 4.320 -0.003 0.000 0.215 94 A C 2.374 179.790 177.584 -0.281 0.000 1.186 94 A CA 0.787 52.716 52.037 -0.181 0.000 0.616 94 A CB -0.763 18.147 19.000 -0.150 0.000 0.823 94 A HN 0.187 nan 8.150 nan 0.000 0.442 95 L N -0.640 120.361 121.223 -0.370 0.000 2.141 95 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 95 L C 2.604 179.195 176.870 -0.465 0.000 1.094 95 L CA 1.748 56.266 54.840 -0.536 0.000 0.763 95 L CB -0.388 41.303 42.059 -0.612 0.000 0.908 95 L HN 0.498 nan 8.230 nan 0.000 0.437 96 K N 0.827 121.034 120.400 -0.322 0.000 2.026 96 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 96 K C 2.153 178.611 176.600 -0.236 0.000 1.048 96 K CA 1.344 57.481 56.287 -0.250 0.000 0.929 96 K CB -0.080 32.316 32.500 -0.173 0.000 0.713 96 K HN 0.205 nan 8.250 nan 0.000 0.439 97 L N 0.826 121.924 121.223 -0.208 0.000 2.046 97 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 97 L C 2.422 179.166 176.870 -0.210 0.000 1.077 97 L CA 1.150 55.893 54.840 -0.162 0.000 0.747 97 L CB -0.360 41.630 42.059 -0.115 0.000 0.896 97 L HN 0.236 nan 8.230 nan 0.000 0.432 98 I N -0.372 119.993 120.570 -0.341 0.000 2.142 98 I HA -0.324 3.844 4.170 -0.003 0.000 0.240 98 I C 2.347 178.067 176.117 -0.661 0.000 1.078 98 I CA 1.453 62.447 61.300 -0.510 0.000 1.343 98 I CB -0.267 37.268 38.000 -0.774 0.000 1.046 98 I HN 0.193 nan 8.210 nan 0.000 0.405 99 L N 0.132 120.906 121.223 -0.749 0.000 2.275 99 L HA -0.155 4.183 4.340 -0.003 0.000 0.215 99 L C 1.775 178.490 176.870 -0.258 0.000 1.119 99 L CA 1.137 55.497 54.840 -0.801 0.000 0.790 99 L CB -0.409 41.319 42.059 -0.551 0.000 0.919 99 L HN 0.281 nan 8.230 nan 0.000 0.443 100 E N -0.277 119.824 120.200 -0.166 0.000 2.465 100 E HA 0.099 4.447 4.350 -0.003 0.000 0.191 100 E C 1.183 177.803 176.600 0.032 0.000 1.053 100 E CA 0.413 56.792 56.400 -0.036 0.000 0.869 100 E CB 0.328 29.995 29.700 -0.055 0.000 0.977 100 E HN 0.465 nan 8.360 nan 0.000 0.483 101 G N 2.155 111.000 108.800 0.076 0.000 2.143 101 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.248 101 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.248 101 G C 0.727 175.685 174.900 0.096 0.000 0.991 101 G CA 0.497 45.687 45.100 0.150 0.000 0.689 101 G HN 0.258 nan 8.290 nan 0.000 0.522 102 K N -0.797 119.629 120.400 0.044 0.000 2.404 102 K HA 0.413 4.731 4.320 -0.003 0.000 0.194 102 K C 0.363 176.997 176.600 0.057 0.000 1.023 102 K CA 0.474 56.782 56.287 0.035 0.000 1.094 102 K CB 1.105 33.604 32.500 -0.001 0.000 0.841 102 K HN 0.287 nan 8.250 nan 0.000 0.523 103 V N 1.382 121.356 119.914 0.101 0.000 2.419 103 V HA 0.183 4.301 4.120 -0.003 0.000 0.287 103 V C -0.412 175.867 176.094 0.307 0.000 1.017 103 V CA -0.926 61.477 62.300 0.172 0.000 0.844 103 V CB 1.510 33.437 31.823 0.172 0.000 1.011 103 V HN 0.019 nan 8.190 nan 0.000 0.429 104 S N 6.162 121.992 115.700 0.216 0.000 2.580 104 S HA 0.420 4.888 4.470 -0.003 0.000 0.274 104 S C -2.238 172.447 174.600 0.141 0.000 1.329 104 S CA -0.690 57.630 58.200 0.199 0.000 1.036 104 S CB 0.839 64.103 63.200 0.107 0.000 0.919 104 S HN 0.581 nan 8.310 nan 0.000 0.515 105 P HA 0.144 nan 4.420 nan 0.000 0.266 105 P C -0.884 176.374 177.300 -0.071 0.000 1.195 105 P CA -0.149 62.805 63.100 -0.245 0.000 0.768 105 P CB 0.245 31.805 31.700 -0.234 0.000 0.838 106 A N 2.454 125.247 122.820 -0.046 0.000 2.462 106 A HA 0.322 4.640 4.320 -0.003 0.000 0.243 106 A C 1.192 178.836 177.584 0.101 0.000 1.076 106 A CA 0.446 52.489 52.037 0.010 0.000 0.773 106 A CB -0.394 18.612 19.000 0.010 0.000 1.010 106 A HN 0.648 nan 8.150 nan 0.000 0.493 107 T N -1.428 113.125 114.554 -0.002 0.000 3.044 107 T HA 0.586 4.934 4.350 -0.003 0.000 0.260 107 T C 0.263 174.862 174.700 -0.169 0.000 1.019 107 T CA 0.545 62.689 62.100 0.072 0.000 0.921 107 T CB -0.130 68.758 68.868 0.034 0.000 1.053 107 T HN 1.754 nan 8.240 nan 0.000 0.533 108 A N 1.870 124.291 122.820 -0.664 0.000 2.612 108 A HA 0.783 5.101 4.320 -0.003 0.000 0.293 108 A C -3.100 173.821 177.584 -1.105 0.000 1.075 108 A CA -1.697 49.801 52.037 -0.899 0.000 0.680 108 A CB 0.959 19.733 19.000 -0.376 0.000 1.279 108 A HN 0.103 nan 8.150 nan 0.000 0.411 109 P HA 0.196 nan 4.420 nan 0.000 0.274 109 P C 0.807 177.911 177.300 -0.327 0.000 1.237 109 P CA 0.414 63.195 63.100 -0.533 0.000 0.793 109 P CB 0.778 32.278 31.700 -0.334 0.000 0.977 110 T N -2.305 112.108 114.554 -0.235 0.000 3.043 110 T HA -0.001 4.347 4.350 -0.003 0.000 0.263 110 T C 0.616 175.304 174.700 -0.019 0.000 1.094 110 T CA 0.651 62.690 62.100 -0.102 0.000 1.127 110 T CB -0.836 68.026 68.868 -0.010 0.000 0.905 110 T HN 0.761 nan 8.240 nan 0.000 0.490 111 H N -1.282 117.746 119.070 -0.070 0.000 2.851 111 H HA 0.807 5.361 4.556 -0.003 0.000 0.372 111 H C -1.933 173.310 175.328 -0.141 0.000 1.158 111 H CA -1.195 54.791 56.048 -0.104 0.000 1.159 111 H CB 1.690 31.441 29.762 -0.019 0.000 1.757 111 H HN 0.006 nan 8.280 nan 0.000 0.546 112 D N 0.833 121.112 120.400 -0.201 0.000 2.763 112 D HA 0.158 4.796 4.640 -0.003 0.000 0.235 112 D C -0.741 175.355 176.300 -0.341 0.000 1.334 112 D CA -0.517 53.370 54.000 -0.188 0.000 0.950 112 D CB 0.936 41.658 40.800 -0.130 0.000 1.433 112 D HN 0.862 nan 8.370 nan 0.000 0.580 113 H N 1.733 120.852 119.070 0.082 0.000 2.567 113 H HA 0.325 4.879 4.556 -0.003 0.000 0.267 113 H C 0.949 176.307 175.328 0.051 0.000 1.148 113 H CA -0.310 55.776 56.048 0.064 0.000 1.031 113 H CB 1.114 30.919 29.762 0.072 0.000 1.691 113 H HN 0.372 nan 8.280 nan 0.000 0.588 114 G N 0.000 108.867 108.800 0.111 0.000 5.446 114 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 114 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 114 G CA 0.000 45.151 45.100 0.085 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925