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 2awb_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 A N 0.851 123.686 122.820 0.025 0.000 2.454 2 A HA 0.580 4.900 4.320 0.000 0.000 0.260 2 A C 0.445 178.051 177.584 0.037 0.000 1.106 2 A CA 0.318 52.371 52.037 0.027 0.000 0.780 2 A CB 0.024 19.038 19.000 0.023 0.000 1.044 2 A HN 0.312 nan 8.150 nan 0.000 0.498 3 K N 2.716 123.141 120.400 0.042 0.000 3.163 3 K HA 0.412 4.732 4.320 0.000 0.000 0.186 3 K C -1.044 175.594 176.600 0.064 0.000 1.111 3 K CA 0.005 56.327 56.287 0.059 0.000 0.918 3 K CB 0.480 33.017 32.500 0.062 0.000 1.059 3 K HN 0.706 nan 8.250 nan 0.000 0.558 4 I N -0.765 119.837 120.570 0.053 0.000 2.763 4 I HA 0.190 4.360 4.170 0.000 0.000 0.292 4 I C -1.112 175.026 176.117 0.035 0.000 1.610 4 I CA -0.294 61.036 61.300 0.050 0.000 1.002 4 I CB 2.153 40.180 38.000 0.044 0.000 1.416 4 I HN 0.307 nan 8.210 nan 0.000 0.479 5 R N 4.437 124.956 120.500 0.031 0.000 1.963 5 R HA 0.458 4.798 4.340 0.000 0.000 0.144 5 R C 0.887 177.197 176.300 0.018 0.000 2.032 5 R CA 0.032 56.144 56.100 0.019 0.000 1.626 5 R CB 0.509 30.816 30.300 0.010 0.000 1.334 5 R HN 0.659 nan 8.270 nan 0.000 0.480 6 R N -0.235 120.275 120.500 0.017 0.000 2.335 6 R HA 0.186 4.526 4.340 0.000 0.000 0.210 6 R C -0.852 175.460 176.300 0.021 0.000 0.892 6 R CA 0.262 56.371 56.100 0.015 0.000 1.048 6 R CB 0.870 31.176 30.300 0.010 0.000 1.067 6 R HN 0.274 nan 8.270 nan 0.000 0.524 7 D N 0.071 120.488 120.400 0.029 0.000 2.687 7 D HA 0.107 4.747 4.640 0.000 0.000 0.213 7 D C -2.105 174.226 176.300 0.052 0.000 1.218 7 D CA -0.453 53.568 54.000 0.035 0.000 0.768 7 D CB 1.223 42.041 40.800 0.030 0.000 1.855 7 D HN -0.207 nan 8.370 nan 0.000 0.508 8 D N 2.280 122.713 120.400 0.055 0.000 2.386 8 D HA 0.193 4.833 4.640 0.000 0.000 0.247 8 D C -0.759 175.577 176.300 0.060 0.000 1.336 8 D CA -0.344 53.700 54.000 0.074 0.000 0.976 8 D CB 1.377 42.224 40.800 0.079 0.000 1.257 8 D HN 0.258 nan 8.370 nan 0.000 0.570 9 E N 1.831 122.067 120.200 0.061 0.000 1.954 9 E HA 0.075 4.425 4.350 0.000 0.000 0.272 9 E C 1.024 177.651 176.600 0.044 0.000 1.170 9 E CA -0.230 56.196 56.400 0.045 0.000 1.101 9 E CB 0.075 29.799 29.700 0.040 0.000 1.076 9 E HN 0.351 nan 8.360 nan 0.000 0.449 10 V N -0.012 119.926 119.914 0.039 0.000 3.766 10 V HA 0.170 4.290 4.120 0.000 0.000 0.286 10 V C 0.676 176.785 176.094 0.025 0.000 1.055 10 V CA -0.335 61.986 62.300 0.034 0.000 1.060 10 V CB 0.513 32.355 31.823 0.030 0.000 1.210 10 V HN 0.229 nan 8.190 nan 0.000 0.457 11 I N -0.965 119.617 120.570 0.019 0.000 3.660 11 I HA 0.598 4.768 4.170 0.000 0.000 0.287 11 I C -0.554 175.569 176.117 0.011 0.000 1.142 11 I CA -0.765 60.544 61.300 0.014 0.000 1.121 11 I CB 1.566 39.573 38.000 0.011 0.000 1.373 11 I HN 0.483 nan 8.210 nan 0.000 0.473 12 V N 2.436 122.354 119.914 0.008 0.000 2.658 12 V HA 0.134 4.254 4.120 0.000 0.000 0.259 12 V C 0.651 176.747 176.094 0.003 0.000 0.933 12 V CA -0.238 62.065 62.300 0.006 0.000 0.871 12 V CB 0.971 32.798 31.823 0.007 0.000 1.062 12 V HN 0.555 nan 8.190 nan 0.000 0.479 13 L N 2.048 123.272 121.223 0.001 0.000 2.127 13 L HA 0.008 4.348 4.340 0.000 0.000 0.211 13 L C 1.207 178.076 176.870 -0.001 0.000 1.089 13 L CA 1.983 56.822 54.840 -0.002 0.000 0.757 13 L CB -0.851 41.205 42.059 -0.005 0.000 0.899 13 L HN 0.863 nan 8.230 nan 0.000 0.434 14 T N -3.790 110.764 114.554 0.001 0.000 2.942 14 T HA 0.661 5.011 4.350 0.000 0.000 0.327 14 T C -0.027 174.675 174.700 0.003 0.000 1.360 14 T CA -0.441 61.660 62.100 0.001 0.000 1.055 14 T CB 1.813 70.681 68.868 0.000 0.000 1.261 14 T HN 0.395 nan 8.240 nan 0.000 0.485 15 G N 1.650 110.452 108.800 0.003 0.000 2.614 15 G HA2 0.141 4.101 3.960 0.000 0.000 0.223 15 G HA3 0.141 4.101 3.960 0.000 0.000 0.223 15 G C 0.287 175.190 174.900 0.005 0.000 1.171 15 G CA -0.035 45.068 45.100 0.004 0.000 0.938 15 G HN 0.943 nan 8.290 nan 0.000 0.561 16 K N -1.286 119.116 120.400 0.004 0.000 3.510 16 K HA -0.216 4.104 4.320 0.000 0.000 0.312 16 K C 0.266 176.868 176.600 0.004 0.000 1.271 16 K CA 2.153 58.443 56.287 0.004 0.000 1.002 16 K CB -0.664 31.839 32.500 0.005 0.000 1.262 16 K HN 0.779 nan 8.250 nan 0.000 0.424 17 D N -0.556 119.846 120.400 0.004 0.000 2.419 17 D HA 0.227 4.867 4.640 0.000 0.000 0.234 17 D C 0.613 176.916 176.300 0.004 0.000 1.014 17 D CA -0.459 53.544 54.000 0.005 0.000 0.919 17 D CB 1.347 42.151 40.800 0.006 0.000 1.366 17 D HN -0.263 nan 8.370 nan 0.000 0.490 18 K N 0.943 121.346 120.400 0.004 0.000 2.102 18 K HA 0.214 4.534 4.320 0.000 0.000 0.208 18 K C 1.100 177.703 176.600 0.005 0.000 1.027 18 K CA 0.443 56.732 56.287 0.004 0.000 0.958 18 K CB -0.037 32.465 32.500 0.003 0.000 0.819 18 K HN 0.510 nan 8.250 nan 0.000 0.453 19 G N 1.879 110.682 108.800 0.006 0.000 4.613 19 G HA2 0.118 4.078 3.960 0.000 0.000 0.232 19 G HA3 0.118 4.078 3.960 0.000 0.000 0.232 19 G C -0.925 173.980 174.900 0.009 0.000 0.947 19 G CA -0.442 44.663 45.100 0.008 0.000 0.715 19 G HN -0.018 nan 8.290 nan 0.000 0.518 20 K N 1.476 121.882 120.400 0.009 0.000 2.316 20 K HA 0.362 4.682 4.320 0.000 0.000 0.289 20 K C 0.899 177.507 176.600 0.012 0.000 1.070 20 K CA -0.519 55.774 56.287 0.010 0.000 0.928 20 K CB 0.746 33.251 32.500 0.009 0.000 1.039 20 K HN 0.293 nan 8.250 nan 0.000 0.480 21 R N 1.243 121.751 120.500 0.013 0.000 2.893 21 R HA 0.271 4.611 4.340 0.000 0.000 0.279 21 R C 0.476 176.786 176.300 0.016 0.000 1.076 21 R CA 0.523 56.633 56.100 0.016 0.000 1.203 21 R CB 0.583 30.892 30.300 0.015 0.000 1.137 21 R HN 0.846 nan 8.270 nan 0.000 0.541 22 G N -0.765 108.047 108.800 0.020 0.000 2.489 22 G HA2 0.387 4.347 3.960 0.000 0.000 0.305 22 G HA3 0.387 4.347 3.960 0.000 0.000 0.305 22 G C -1.409 173.504 174.900 0.022 0.000 1.311 22 G CA -0.665 44.447 45.100 0.019 0.000 0.813 22 G HN 0.465 nan 8.290 nan 0.000 0.480 23 K N -1.871 118.541 120.400 0.020 0.000 1.720 23 K HA 0.740 5.060 4.320 0.000 0.000 0.280 23 K C 1.188 177.800 176.600 0.020 0.000 0.884 23 K CA -0.114 56.186 56.287 0.021 0.000 0.689 23 K CB 0.243 32.754 32.500 0.018 0.000 2.795 23 K HN 0.785 nan 8.250 nan 0.000 0.998 24 V N -0.400 119.525 119.914 0.017 0.000 0.660 24 V HA -0.503 3.617 4.120 0.000 0.000 0.092 24 V C 1.138 177.242 176.094 0.018 0.000 1.212 24 V CA 2.717 65.026 62.300 0.016 0.000 3.197 24 V CB -1.908 29.922 31.823 0.013 0.000 0.416 24 V HN 0.863 nan 8.190 nan 0.000 0.405 25 K N -1.367 119.044 120.400 0.019 0.000 10.760 25 K HA -0.343 3.977 4.320 0.000 0.000 0.502 25 K C 0.392 177.003 176.600 0.018 0.000 0.464 25 K CA 2.913 59.213 56.287 0.021 0.000 1.813 25 K CB -1.774 30.742 32.500 0.026 0.000 0.791 25 K HN 1.472 nan 8.250 nan 0.000 1.215 26 N N -1.653 117.057 118.700 0.018 0.000 2.747 26 N HA -0.184 4.556 4.740 0.000 0.000 0.249 26 N C -0.075 175.444 175.510 0.015 0.000 1.107 26 N CA 0.770 53.829 53.050 0.015 0.000 0.707 26 N CB -1.887 36.607 38.487 0.011 0.000 1.054 26 N HN 0.574 nan 8.380 nan 0.000 0.555 27 V N -1.514 118.410 119.914 0.018 0.000 3.237 27 V HA 0.680 4.800 4.120 0.000 0.000 0.305 27 V C 0.725 176.829 176.094 0.017 0.000 1.096 27 V CA 0.347 62.657 62.300 0.018 0.000 1.130 27 V CB 0.937 32.773 31.823 0.021 0.000 1.048 27 V HN 0.379 nan 8.190 nan 0.000 0.484 28 L N 0.422 121.654 121.223 0.015 0.000 2.626 28 L HA 0.694 5.034 4.340 0.000 0.000 0.280 28 L C -0.196 176.682 176.870 0.012 0.000 0.798 28 L CA -0.129 54.719 54.840 0.013 0.000 1.129 28 L CB 0.716 42.782 42.059 0.011 0.000 1.650 28 L HN 0.654 nan 8.230 nan 0.000 0.341 29 S N 0.034 115.740 115.700 0.010 0.000 2.496 29 S HA 0.607 5.077 4.470 0.000 0.000 0.221 29 S C -0.507 174.097 174.600 0.007 0.000 1.260 29 S CA 0.346 58.552 58.200 0.009 0.000 1.181 29 S CB -0.038 63.167 63.200 0.009 0.000 1.136 29 S HN 1.643 nan 8.310 nan 0.000 0.467 30 S N 2.538 118.242 115.700 0.006 0.000 3.947 30 S HA 0.189 4.659 4.470 0.000 0.000 0.616 30 S C 0.028 174.631 174.600 0.005 0.000 0.658 30 S CA 0.687 58.890 58.200 0.005 0.000 1.393 30 S CB -1.368 61.835 63.200 0.004 0.000 0.805 30 S HN 1.938 nan 8.310 nan 0.000 0.829 31 G N 3.332 112.135 108.800 0.005 0.000 2.344 31 G HA2 0.431 4.391 3.960 0.000 0.000 0.282 31 G HA3 0.431 4.391 3.960 0.000 0.000 0.282 31 G C -1.530 173.373 174.900 0.005 0.000 1.281 31 G CA -0.198 44.905 45.100 0.005 0.000 0.877 31 G HN 0.550 nan 8.290 nan 0.000 0.494 32 K N -1.320 119.083 120.400 0.006 0.000 2.296 32 K HA 0.844 5.164 4.320 0.000 0.000 0.243 32 K C -0.970 175.635 176.600 0.009 0.000 1.082 32 K CA -0.804 55.487 56.287 0.007 0.000 0.929 32 K CB 1.423 33.926 32.500 0.005 0.000 1.353 32 K HN 0.676 nan 8.250 nan 0.000 0.536 33 V N 2.312 122.232 119.914 0.010 0.000 2.555 33 V HA 0.330 4.450 4.120 0.000 0.000 0.283 33 V C -0.629 175.472 176.094 0.012 0.000 1.020 33 V CA -0.772 61.536 62.300 0.012 0.000 0.883 33 V CB 0.998 32.829 31.823 0.013 0.000 1.030 33 V HN 0.635 nan 8.190 nan 0.000 0.448 34 I N 3.020 123.597 120.570 0.012 0.000 2.433 34 I HA 0.975 5.145 4.170 0.000 0.000 0.292 34 I C -0.995 175.130 176.117 0.013 0.000 1.001 34 I CA -0.917 60.390 61.300 0.012 0.000 1.119 34 I CB 2.084 40.090 38.000 0.010 0.000 1.289 34 I HN 0.327 nan 8.210 nan 0.000 0.438 35 V N 4.117 124.040 119.914 0.014 0.000 3.178 35 V HA 0.270 4.390 4.120 0.000 0.000 0.302 35 V C 0.689 176.791 176.094 0.013 0.000 1.262 35 V CA -0.355 61.954 62.300 0.014 0.000 1.030 35 V CB 2.353 34.186 31.823 0.017 0.000 1.074 35 V HN 0.942 nan 8.190 nan 0.000 0.438 36 E N 2.677 122.885 120.200 0.013 0.000 2.448 36 E HA -0.029 4.321 4.350 0.000 0.000 0.203 36 E C 1.698 178.305 176.600 0.011 0.000 1.046 36 E CA 1.862 58.269 56.400 0.012 0.000 0.871 36 E CB -0.520 29.187 29.700 0.011 0.000 0.790 36 E HN 0.938 nan 8.360 nan 0.000 0.545 37 G N 0.786 109.594 108.800 0.012 0.000 2.507 37 G HA2 -0.180 3.780 3.960 0.000 0.000 0.221 37 G HA3 -0.180 3.780 3.960 0.000 0.000 0.221 37 G C 0.929 175.835 174.900 0.010 0.000 1.119 37 G CA 1.390 46.497 45.100 0.011 0.000 0.751 37 G HN 0.501 nan 8.290 nan 0.000 0.574 38 I N -3.002 117.574 120.570 0.011 0.000 2.994 38 I HA 0.654 4.824 4.170 0.000 0.000 0.306 38 I C -1.541 174.583 176.117 0.012 0.000 1.195 38 I CA -1.418 59.888 61.300 0.011 0.000 1.001 38 I CB 2.750 40.756 38.000 0.011 0.000 1.244 38 I HN 0.114 nan 8.210 nan 0.000 0.437 39 N N 3.130 121.837 118.700 0.012 0.000 3.127 39 N HA 0.633 5.373 4.740 0.000 0.000 0.239 39 N C -1.520 173.999 175.510 0.015 0.000 1.407 39 N CA -0.707 52.351 53.050 0.014 0.000 0.891 39 N CB 2.074 40.569 38.487 0.013 0.000 1.447 39 N HN 0.921 nan 8.380 nan 0.000 0.507 40 L N -3.213 118.021 121.223 0.018 0.000 2.305 40 L HA 0.962 5.302 4.340 0.000 0.000 0.239 40 L C -1.013 175.868 176.870 0.018 0.000 1.146 40 L CA -1.169 53.682 54.840 0.018 0.000 1.038 40 L CB 1.038 43.110 42.059 0.022 0.000 1.591 40 L HN 0.382 nan 8.230 nan 0.000 0.438 41 V N 0.484 120.407 119.914 0.015 0.000 2.671 41 V HA 0.776 4.896 4.120 0.000 0.000 0.292 41 V C -1.523 174.567 176.094 -0.007 0.000 1.115 41 V CA 0.009 62.315 62.300 0.009 0.000 0.918 41 V CB 1.476 33.301 31.823 0.003 0.000 1.036 41 V HN 0.958 nan 8.190 nan 0.000 0.445 42 K N 5.420 125.813 120.400 -0.012 0.000 2.545 42 K HA 0.380 4.700 4.320 0.000 0.000 0.291 42 K C -0.990 175.539 176.600 -0.117 0.000 1.093 42 K CA -0.406 55.836 56.287 -0.075 0.000 1.012 42 K CB 1.183 33.611 32.500 -0.120 0.000 1.354 42 K HN 0.698 nan 8.250 nan 0.000 0.460 43 K N 2.472 122.817 120.400 -0.092 0.000 2.168 43 K HA 0.276 4.596 4.320 0.000 0.000 0.258 43 K C -0.411 176.069 176.600 -0.200 0.000 1.010 43 K CA -0.611 55.655 56.287 -0.036 0.000 0.929 43 K CB 0.325 32.827 32.500 0.003 0.000 0.998 43 K HN 0.477 nan 8.250 nan 0.000 0.479 44 H N 0.418 119.489 119.070 0.002 0.000 2.472 44 H HA 0.063 4.619 4.556 0.000 0.000 0.338 44 H C -0.217 175.112 175.328 0.002 0.000 1.133 44 H CA -0.626 55.423 56.048 0.002 0.000 1.216 44 H CB 1.168 30.931 29.762 0.002 0.000 1.497 44 H HN 0.370 nan 8.280 nan 0.000 0.500 45 Q N 2.110 121.955 119.800 0.074 0.000 2.304 45 Q HA -0.079 4.261 4.340 0.000 0.000 0.315 45 Q C -0.808 175.223 176.000 0.052 0.000 1.075 45 Q CA 0.870 56.700 55.803 0.045 0.000 0.988 45 Q CB 0.325 29.082 28.738 0.031 0.000 1.146 45 Q HN 0.576 nan 8.270 nan 0.000 0.383 46 K N 5.649 126.069 120.400 0.034 0.000 2.621 46 K HA 0.387 4.707 4.320 0.000 0.000 0.233 46 K C -2.513 174.098 176.600 0.018 0.000 0.972 46 K CA -1.480 54.824 56.287 0.028 0.000 0.988 46 K CB 1.689 34.205 32.500 0.028 0.000 1.187 46 K HN 0.408 nan 8.250 nan 0.000 0.471 47 P HA 0.032 nan 4.420 nan 0.000 0.271 47 P C -0.544 176.762 177.300 0.010 0.000 1.218 47 P CA -0.593 62.514 63.100 0.012 0.000 0.780 47 P CB 0.765 32.472 31.700 0.012 0.000 0.901 48 V N 4.876 124.795 119.914 0.008 0.000 2.162 48 V HA 0.088 4.208 4.120 0.000 0.000 0.255 48 V C -1.054 175.044 176.094 0.006 0.000 1.304 48 V CA -0.685 61.620 62.300 0.007 0.000 1.198 48 V CB -0.229 31.597 31.823 0.006 0.000 1.333 48 V HN 0.655 nan 8.190 nan 0.000 0.493 49 P HA 0.054 nan 4.420 nan 0.000 0.213 49 P C 0.563 177.866 177.300 0.005 0.000 1.170 49 P CA 1.017 64.120 63.100 0.005 0.000 0.889 49 P CB 0.600 32.303 31.700 0.005 0.000 0.782 50 A N -0.320 122.503 122.820 0.005 0.000 2.356 50 A HA 0.521 4.841 4.320 0.000 0.000 0.323 50 A C -0.761 176.827 177.584 0.006 0.000 1.119 50 A CA -0.711 51.329 52.037 0.005 0.000 0.790 50 A CB 0.549 19.552 19.000 0.005 0.000 1.273 50 A HN 0.135 nan 8.150 nan 0.000 0.452 51 L N 1.527 122.754 121.223 0.006 0.000 2.515 51 L HA 0.160 4.500 4.340 0.000 0.000 0.281 51 L C 0.293 177.169 176.870 0.009 0.000 1.131 51 L CA 0.588 55.433 54.840 0.008 0.000 0.905 51 L CB -0.615 41.448 42.059 0.008 0.000 1.246 51 L HN 0.696 nan 8.230 nan 0.000 0.463 52 N N 3.820 122.526 118.700 0.011 0.000 2.416 52 N HA 0.002 4.742 4.740 0.000 0.000 0.215 52 N C -0.243 175.276 175.510 0.016 0.000 1.208 52 N CA -0.041 53.016 53.050 0.011 0.000 0.834 52 N CB 0.100 38.594 38.487 0.011 0.000 1.072 52 N HN 0.661 nan 8.380 nan 0.000 0.472 53 Q N 1.227 121.036 119.800 0.016 0.000 2.462 53 Q HA 0.210 4.550 4.340 0.000 0.000 0.247 53 Q C -2.053 173.957 176.000 0.016 0.000 1.044 53 Q CA -2.053 53.762 55.803 0.020 0.000 0.803 53 Q CB 1.223 29.973 28.738 0.019 0.000 1.190 53 Q HN 0.105 nan 8.270 nan 0.000 0.507 54 P HA 0.083 nan 4.420 nan 0.000 0.220 54 P C 0.053 177.362 177.300 0.014 0.000 1.152 54 P CA 0.893 64.001 63.100 0.013 0.000 0.812 54 P CB 0.248 31.956 31.700 0.013 0.000 0.792 55 G N -1.564 107.248 108.800 0.019 0.000 2.707 55 G HA2 0.379 4.339 3.960 0.000 0.000 0.686 55 G HA3 0.379 4.339 3.960 0.000 0.000 0.686 55 G C -0.095 174.817 174.900 0.019 0.000 1.315 55 G CA -0.308 44.803 45.100 0.018 0.000 0.832 55 G HN 0.662 nan 8.290 nan 0.000 0.573 56 G N -1.091 107.719 108.800 0.018 0.000 3.450 56 G HA2 0.334 4.294 3.960 0.000 0.000 0.668 56 G HA3 0.334 4.294 3.960 0.000 0.000 0.668 56 G C -0.347 174.568 174.900 0.026 0.000 0.941 56 G CA 0.301 45.412 45.100 0.018 0.000 0.766 56 G HN 2.067 nan 8.290 nan 0.000 0.451 57 I N 3.862 124.448 120.570 0.026 0.000 2.545 57 I HA 0.815 4.985 4.170 0.000 0.000 0.292 57 I C 0.612 176.746 176.117 0.028 0.000 1.040 57 I CA -0.199 61.123 61.300 0.038 0.000 1.068 57 I CB 1.778 39.806 38.000 0.047 0.000 1.251 57 I HN 1.067 nan 8.210 nan 0.000 0.424 58 V N 4.190 124.122 119.914 0.030 0.000 4.247 58 V HA 0.499 4.619 4.120 0.000 0.000 0.311 58 V C 0.028 176.139 176.094 0.028 0.000 1.570 58 V CA -0.823 61.492 62.300 0.023 0.000 0.886 58 V CB 0.566 32.399 31.823 0.017 0.000 1.146 58 V HN 0.749 nan 8.190 nan 0.000 0.470 59 E N 0.593 120.806 120.200 0.021 0.000 2.408 59 E HA 0.247 4.597 4.350 0.000 0.000 0.259 59 E C -0.385 176.227 176.600 0.020 0.000 1.110 59 E CA 0.150 56.562 56.400 0.021 0.000 0.929 59 E CB 1.238 30.947 29.700 0.016 0.000 0.971 59 E HN 0.655 nan 8.360 nan 0.000 0.438 60 K N 1.629 122.039 120.400 0.017 0.000 3.654 60 K HA 0.163 4.483 4.320 0.000 0.000 0.263 60 K C -0.346 176.258 176.600 0.007 0.000 1.476 60 K CA -0.290 56.004 56.287 0.010 0.000 1.369 60 K CB 0.181 32.684 32.500 0.005 0.000 2.428 60 K HN 0.413 nan 8.250 nan 0.000 0.520 61 E N 1.773 121.976 120.200 0.005 0.000 2.969 61 E HA 0.512 4.862 4.350 0.000 0.000 0.213 61 E C -0.940 175.665 176.600 0.008 0.000 1.107 61 E CA -0.645 55.758 56.400 0.005 0.000 1.007 61 E CB 1.157 30.857 29.700 0.000 0.000 1.326 61 E HN 0.406 nan 8.360 nan 0.000 0.432 62 A N 1.557 124.383 122.820 0.011 0.000 2.577 62 A HA 0.310 4.630 4.320 0.000 0.000 0.233 62 A C 1.112 178.702 177.584 0.011 0.000 1.076 62 A CA 0.505 52.549 52.037 0.013 0.000 0.767 62 A CB 0.252 19.260 19.000 0.013 0.000 1.017 62 A HN 0.643 nan 8.150 nan 0.000 0.511 63 A N 0.887 123.714 122.820 0.012 0.000 3.370 63 A HA 0.419 4.739 4.320 0.000 0.000 0.144 63 A C 0.870 178.460 177.584 0.010 0.000 1.018 63 A CA 0.560 52.603 52.037 0.010 0.000 1.131 63 A CB -0.940 18.066 19.000 0.010 0.000 1.121 63 A HN 1.557 nan 8.150 nan 0.000 0.590 64 I N -0.421 120.155 120.570 0.010 0.000 7.576 64 I HA -0.224 3.946 4.170 0.000 0.000 0.126 64 I C 0.881 177.004 176.117 0.010 0.000 1.681 64 I CA 0.053 61.359 61.300 0.010 0.000 2.287 64 I CB -0.942 37.064 38.000 0.010 0.000 3.377 64 I HN 0.672 nan 8.210 nan 0.000 0.239 65 Q N 3.531 123.337 119.800 0.010 0.000 2.860 65 Q HA 0.303 4.643 4.340 0.000 0.000 0.207 65 Q C 0.973 176.981 176.000 0.012 0.000 1.139 65 Q CA -0.059 55.751 55.803 0.011 0.000 0.661 65 Q CB 0.520 29.263 28.738 0.009 0.000 4.670 65 Q HN 0.515 nan 8.270 nan 0.000 0.380 66 V N 0.454 120.376 119.914 0.012 0.000 4.057 66 V HA -0.175 3.945 4.120 0.000 0.000 0.274 66 V C 0.077 176.178 176.094 0.011 0.000 0.953 66 V CA 1.381 63.689 62.300 0.014 0.000 0.963 66 V CB 0.072 31.903 31.823 0.013 0.000 1.208 66 V HN 0.992 nan 8.190 nan 0.000 0.436 67 S N 0.945 116.651 115.700 0.010 0.000 3.706 67 S HA -0.194 4.276 4.470 0.000 0.000 0.363 67 S C -0.306 174.298 174.600 0.007 0.000 0.999 67 S CA 1.109 59.313 58.200 0.006 0.000 1.143 67 S CB -1.459 61.743 63.200 0.004 0.000 0.902 67 S HN 0.864 nan 8.310 nan 0.000 0.476 68 N N 0.442 119.148 118.700 0.010 0.000 2.430 68 N HA 0.493 5.233 4.740 0.000 0.000 0.290 68 N C -0.370 175.147 175.510 0.012 0.000 1.063 68 N CA -0.516 52.541 53.050 0.011 0.000 0.883 68 N CB 1.594 40.090 38.487 0.016 0.000 1.465 68 N HN 0.222 nan 8.380 nan 0.000 0.493 69 V N 1.085 121.001 119.914 0.004 0.000 2.655 69 V HA 0.713 4.833 4.120 0.000 0.000 0.300 69 V C 0.830 176.931 176.094 0.012 0.000 1.044 69 V CA -0.844 61.454 62.300 -0.002 0.000 1.095 69 V CB 0.266 32.079 31.823 -0.017 0.000 0.952 69 V HN 0.664 nan 8.190 nan 0.000 0.485 70 A N 5.447 128.277 122.820 0.016 0.000 2.256 70 A HA 0.673 4.993 4.320 0.000 0.000 0.318 70 A C 0.320 177.923 177.584 0.031 0.000 1.103 70 A CA -0.911 51.153 52.037 0.044 0.000 0.860 70 A CB 0.748 19.805 19.000 0.095 0.000 1.182 70 A HN 1.041 nan 8.150 nan 0.000 0.501 71 I N -0.211 120.396 120.570 0.062 0.000 3.058 71 I HA 0.125 4.295 4.170 0.000 0.000 0.299 71 I C -1.030 175.132 176.117 0.076 0.000 1.238 71 I CA 1.087 62.427 61.300 0.066 0.000 1.423 71 I CB 0.216 38.263 38.000 0.078 0.000 1.330 71 I HN 0.552 nan 8.210 nan 0.000 0.589 72 F N 6.487 126.376 119.950 -0.103 0.000 2.635 72 F HA 0.330 4.857 4.527 0.000 0.000 0.314 72 F C 0.666 176.426 175.800 -0.065 0.000 1.119 72 F CA -1.049 56.864 58.000 -0.145 0.000 1.000 72 F CB 0.800 39.692 39.000 -0.181 0.000 1.278 72 F HN 0.503 nan 8.300 nan 0.000 0.446 73 N N 2.800 120.957 118.700 -0.906 0.000 2.334 73 N HA -0.128 4.612 4.740 0.000 0.000 0.187 73 N C 0.844 176.061 175.510 -0.488 0.000 1.016 73 N CA 1.488 54.165 53.050 -0.621 0.000 0.879 73 N CB -0.206 37.915 38.487 -0.611 0.000 0.965 73 N HN 0.613 nan 8.380 nan 0.000 0.438 74 A N 0.586 123.054 122.820 -0.587 0.000 3.711 74 A HA 0.734 5.054 4.320 0.000 0.000 0.185 74 A C 1.550 179.196 177.584 0.103 0.000 1.697 74 A CA 0.437 52.432 52.037 -0.070 0.000 1.787 74 A CB -0.877 18.229 19.000 0.176 0.000 1.545 74 A HN 0.195 nan 8.150 nan 0.000 0.553 75 A N -1.210 121.728 122.820 0.197 0.000 2.961 75 A HA 0.422 4.742 4.320 0.000 0.000 0.170 75 A C 1.327 178.980 177.584 0.115 0.000 1.374 75 A CA 2.351 54.458 52.037 0.116 0.000 0.794 75 A CB -1.248 17.799 19.000 0.078 0.000 1.008 75 A HN 1.664 nan 8.150 nan 0.000 0.519 76 T N -5.999 108.598 114.554 0.071 0.000 2.591 76 T HA 0.589 4.939 4.350 0.000 0.000 0.274 76 T C 1.056 175.734 174.700 -0.036 0.000 0.945 76 T CA 0.525 62.644 62.100 0.031 0.000 1.087 76 T CB 0.674 69.547 68.868 0.009 0.000 1.416 76 T HN 2.414 nan 8.240 nan 0.000 0.514 77 G N 1.144 109.912 108.800 -0.053 0.000 2.591 77 G HA2 -0.174 3.786 3.960 0.000 0.000 0.298 77 G HA3 -0.174 3.786 3.960 0.000 0.000 0.298 77 G C -0.266 174.531 174.900 -0.173 0.000 1.195 77 G CA 0.554 45.596 45.100 -0.098 0.000 0.989 77 G HN 1.576 nan 8.290 nan 0.000 0.551 78 K N -1.197 119.050 120.400 -0.256 0.000 4.326 78 K HA -0.009 4.311 4.320 0.000 0.000 0.299 78 K C 0.525 176.966 176.600 -0.266 0.000 1.005 78 K CA 1.215 57.273 56.287 -0.382 0.000 0.935 78 K CB -1.993 30.101 32.500 -0.677 0.000 1.551 78 K HN 2.137 nan 8.250 nan 0.000 0.438 79 A N 2.582 125.302 122.820 -0.166 0.000 2.548 79 A HA 0.111 4.431 4.320 0.000 0.000 0.247 79 A C 1.147 178.699 177.584 -0.053 0.000 1.067 79 A CA 0.360 52.347 52.037 -0.085 0.000 0.757 79 A CB 0.212 19.178 19.000 -0.058 0.000 0.996 79 A HN 0.535 nan 8.150 nan 0.000 0.504 80 D N 1.915 122.344 120.400 0.049 0.000 2.376 80 D HA 0.328 4.968 4.640 0.000 0.000 0.281 80 D C 0.017 176.401 176.300 0.140 0.000 1.215 80 D CA -0.629 53.502 54.000 0.219 0.000 1.062 80 D CB 0.230 41.296 40.800 0.443 0.000 1.124 80 D HN 0.656 nan 8.370 nan 0.000 0.550 81 R N -1.359 119.247 120.500 0.176 0.000 1.592 81 R HA -0.116 4.224 4.340 0.000 0.000 0.402 81 R C -0.748 175.609 176.300 0.094 0.000 1.261 81 R CA 0.170 56.342 56.100 0.120 0.000 0.987 81 R CB -0.887 29.460 30.300 0.079 0.000 3.043 81 R HN 0.431 nan 8.270 nan 0.000 0.493 82 V N 1.394 121.397 119.914 0.149 0.000 4.060 82 V HA 0.572 4.692 4.120 0.000 0.000 0.170 82 V C 0.755 176.995 176.094 0.243 0.000 1.358 82 V CA 0.401 62.784 62.300 0.138 0.000 1.213 82 V CB 0.590 32.402 31.823 -0.018 0.000 1.269 82 V HN 1.313 nan 8.190 nan 0.000 0.591 83 G N 0.553 109.588 108.800 0.392 0.000 2.906 83 G HA2 0.131 4.091 3.960 0.000 0.000 0.686 83 G HA3 0.131 4.091 3.960 0.000 0.000 0.686 83 G C -1.380 173.711 174.900 0.318 0.000 1.170 83 G CA -0.187 45.077 45.100 0.273 0.000 0.775 83 G HN 0.485 nan 8.290 nan 0.000 0.630 84 F N 1.935 121.881 119.950 -0.006 0.000 2.640 84 F HA 0.821 5.348 4.527 0.000 0.000 0.324 84 F C 0.651 176.393 175.800 -0.096 0.000 1.077 84 F CA -1.289 56.636 58.000 -0.125 0.000 0.965 84 F CB 1.551 40.351 39.000 -0.334 0.000 1.351 84 F HN 0.597 nan 8.300 nan 0.000 0.487 85 R N 2.181 122.448 120.500 -0.388 0.000 2.531 85 R HA 0.295 4.635 4.340 0.000 0.000 0.273 85 R C 0.035 176.418 176.300 0.139 0.000 1.070 85 R CA 0.032 55.983 56.100 -0.248 0.000 1.112 85 R CB 0.374 30.436 30.300 -0.397 0.000 1.049 85 R HN 0.755 nan 8.270 nan 0.000 0.508 86 F N 0.449 120.438 119.950 0.065 0.000 2.784 86 F HA -0.440 4.087 4.527 0.000 0.000 0.231 86 F C 0.829 176.679 175.800 0.083 0.000 1.467 86 F CA 1.869 59.910 58.000 0.067 0.000 1.913 86 F CB -1.046 37.993 39.000 0.066 0.000 0.488 86 F HN 0.657 nan 8.300 nan 0.000 0.282 87 E N 2.341 122.741 120.200 0.334 0.000 2.023 87 E HA -0.319 4.031 4.350 0.000 0.000 0.164 87 E C 0.403 177.055 176.600 0.086 0.000 1.456 87 E CA 0.644 57.121 56.400 0.129 0.000 0.617 87 E CB -1.433 28.285 29.700 0.031 0.000 1.042 87 E HN 0.646 nan 8.360 nan 0.000 0.301 88 D N -1.509 118.945 120.400 0.089 0.000 3.884 88 D HA -0.305 4.335 4.640 0.000 0.000 0.205 88 D C 1.201 177.539 176.300 0.064 0.000 1.191 88 D CA 2.064 56.099 54.000 0.058 0.000 2.350 88 D CB -1.508 39.306 40.800 0.024 0.000 1.204 88 D HN 0.811 nan 8.370 nan 0.000 0.432 89 G N 1.265 110.100 108.800 0.057 0.000 2.184 89 G HA2 -0.413 3.547 3.960 0.000 0.000 0.264 89 G HA3 -0.413 3.547 3.960 0.000 0.000 0.264 89 G C 0.784 175.700 174.900 0.026 0.000 0.975 89 G CA 1.897 47.020 45.100 0.038 0.000 0.642 89 G HN 0.721 nan 8.290 nan 0.000 0.536 90 K N -0.064 120.351 120.400 0.026 0.000 2.487 90 K HA 0.445 4.765 4.320 0.000 0.000 0.192 90 K C 0.662 177.273 176.600 0.018 0.000 1.027 90 K CA 0.934 57.232 56.287 0.019 0.000 1.054 90 K CB 0.524 33.033 32.500 0.015 0.000 0.824 90 K HN 0.406 nan 8.250 nan 0.000 0.510 91 K N -0.234 120.180 120.400 0.023 0.000 2.801 91 K HA -0.032 4.288 4.320 0.000 0.000 0.287 91 K C 0.453 177.078 176.600 0.042 0.000 1.084 91 K CA -0.139 56.165 56.287 0.028 0.000 0.901 91 K CB 1.034 33.546 32.500 0.021 0.000 1.405 91 K HN -0.115 nan 8.250 nan 0.000 0.378 92 V N 0.185 120.134 119.914 0.059 0.000 2.453 92 V HA -0.159 3.961 4.120 0.000 0.000 0.252 92 V C 0.739 176.902 176.094 0.116 0.000 1.068 92 V CA 1.436 63.794 62.300 0.098 0.000 1.070 92 V CB -1.118 30.773 31.823 0.113 0.000 0.664 92 V HN 0.919 nan 8.190 nan 0.000 0.461 93 R N 0.231 120.773 120.500 0.069 0.000 2.470 93 R HA -0.201 4.139 4.340 0.000 0.000 0.230 93 R C -0.073 176.250 176.300 0.039 0.000 0.785 93 R CA 0.990 57.098 56.100 0.014 0.000 0.566 93 R CB -1.323 28.956 30.300 -0.035 0.000 1.388 93 R HN 0.778 nan 8.270 nan 0.000 0.534 94 F N -0.373 119.526 119.950 -0.085 0.000 3.336 94 F HA 0.676 5.203 4.527 0.000 0.000 0.214 94 F C -0.597 175.168 175.800 -0.058 0.000 1.614 94 F CA -1.233 56.739 58.000 -0.047 0.000 0.939 94 F CB 1.278 40.345 39.000 0.113 0.000 1.865 94 F HN 0.013 nan 8.300 nan 0.000 0.306 95 F N 0.753 120.760 119.950 0.094 0.000 2.843 95 F HA 0.221 4.748 4.527 0.000 0.000 0.323 95 F C -1.187 174.399 175.800 -0.356 0.000 1.142 95 F CA -1.400 56.553 58.000 -0.078 0.000 0.925 95 F CB 0.735 39.788 39.000 0.088 0.000 1.277 95 F HN 0.209 nan 8.300 nan 0.000 0.446 96 K N 1.083 121.426 120.400 -0.095 0.000 2.118 96 K HA 0.724 5.044 4.320 0.000 0.000 0.264 96 K C 0.614 177.077 176.600 -0.227 0.000 1.000 96 K CA 0.698 56.853 56.287 -0.220 0.000 0.929 96 K CB 1.706 34.072 32.500 -0.224 0.000 1.021 96 K HN 0.919 nan 8.250 nan 0.000 0.463 97 S N 1.620 117.205 115.700 -0.192 0.000 4.118 97 S HA -0.230 4.240 4.470 0.000 0.000 0.624 97 S C -1.161 173.422 174.600 -0.028 0.000 1.929 97 S CA 0.959 59.088 58.200 -0.118 0.000 4.219 97 S CB -1.921 61.173 63.200 -0.178 0.000 0.206 97 S HN 1.125 nan 8.310 nan 0.000 0.525 98 N N 1.739 120.491 118.700 0.087 0.000 2.461 98 N HA 0.695 5.435 4.740 0.000 0.000 0.284 98 N C -0.827 174.870 175.510 0.312 0.000 1.049 98 N CA 0.065 53.230 53.050 0.192 0.000 0.889 98 N CB 1.548 40.140 38.487 0.175 0.000 1.365 98 N HN 0.761 nan 8.380 nan 0.000 0.499 99 S N 0.534 116.481 115.700 0.411 0.000 2.616 99 S HA 0.114 4.584 4.470 0.000 0.000 0.272 99 S C -0.942 174.032 174.600 0.624 0.000 0.994 99 S CA -0.388 58.120 58.200 0.513 0.000 1.002 99 S CB 0.481 64.081 63.200 0.666 0.000 1.269 99 S HN 0.727 nan 8.310 nan 0.000 0.466 100 E N -0.597 119.829 120.200 0.376 0.000 3.706 100 E HA 0.140 4.490 4.350 0.000 0.000 0.266 100 E C -0.409 175.671 176.600 -0.867 0.000 1.251 100 E CA 0.468 56.799 56.400 -0.116 0.000 1.870 100 E CB 0.348 29.999 29.700 -0.081 0.000 1.842 100 E HN 0.739 nan 8.360 nan 0.000 0.862 101 T N -0.282 114.066 114.554 -0.344 0.000 2.950 101 T HA 0.709 5.059 4.350 0.000 0.000 0.288 101 T C 0.054 174.767 174.700 0.021 0.000 1.035 101 T CA -0.790 61.155 62.100 -0.258 0.000 1.028 101 T CB 2.111 70.889 68.868 -0.150 0.000 1.109 101 T HN 0.195 nan 8.240 nan 0.000 0.514 102 I N 0.000 120.618 120.570 0.080 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.380 61.300 0.134 0.000 1.566 102 I CB 0.000 38.106 38.000 0.176 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494