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 3ofp_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.305 176.300 0.008 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 3 S N 2.141 117.846 115.700 0.009 0.000 2.374 3 S HA 0.042 4.512 4.470 -0.000 0.000 0.207 3 S C 1.330 175.939 174.600 0.014 0.000 1.042 3 S CA 0.681 58.888 58.200 0.011 0.000 1.034 3 S CB -0.381 62.827 63.200 0.013 0.000 1.018 3 S HN 0.129 nan 8.310 nan 0.000 0.419 4 L N 2.236 123.472 121.223 0.022 0.000 2.498 4 L HA 0.308 4.648 4.340 -0.000 0.000 0.159 4 L C 1.094 177.977 176.870 0.021 0.000 0.961 4 L CA 0.546 55.397 54.840 0.018 0.000 1.333 4 L CB -0.294 41.781 42.059 0.027 0.000 1.855 4 L HN 0.579 nan 8.230 nan 0.000 0.451 5 K N -0.918 119.496 120.400 0.024 0.000 2.096 5 K HA 0.458 4.778 4.320 -0.000 0.000 0.263 5 K C -0.792 175.823 176.600 0.025 0.000 1.013 5 K CA -0.798 55.501 56.287 0.020 0.000 1.218 5 K CB -0.492 32.016 32.500 0.013 0.000 1.961 5 K HN -0.125 nan 8.250 nan 0.000 0.851 6 K N 0.611 121.023 120.400 0.019 0.000 2.412 6 K HA 0.419 4.739 4.320 -0.000 0.000 0.281 6 K C -0.022 176.584 176.600 0.011 0.000 1.027 6 K CA 1.361 57.657 56.287 0.015 0.000 0.989 6 K CB -0.128 32.378 32.500 0.010 0.000 0.935 6 K HN 0.818 nan 8.250 nan 0.000 0.475 7 G N 4.430 113.229 108.800 -0.002 0.000 2.686 7 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.211 7 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.211 7 G C -2.278 172.601 174.900 -0.036 0.000 0.829 7 G CA -1.175 43.904 45.100 -0.034 0.000 0.993 7 G HN 0.399 nan 8.290 nan 0.000 0.330 8 P HA 0.144 nan 4.420 nan 0.000 0.256 8 P C 0.716 177.979 177.300 -0.061 0.000 1.173 8 P CA -0.009 63.056 63.100 -0.058 0.000 0.768 8 P CB 0.161 31.744 31.700 -0.196 0.000 0.758 9 F N 5.124 125.025 119.950 -0.083 0.000 2.650 9 F HA 0.114 4.641 4.527 0.000 0.000 0.355 9 F C 0.131 175.872 175.800 -0.099 0.000 1.163 9 F CA 0.601 58.556 58.000 -0.076 0.000 1.374 9 F CB 0.234 39.208 39.000 -0.044 0.000 1.065 9 F HN 0.193 nan 8.300 nan 0.000 0.616 10 I N 2.015 121.740 120.570 -1.409 0.000 3.181 10 I HA 0.380 4.550 4.170 -0.000 0.000 0.311 10 I C -1.370 173.953 176.117 -1.323 0.000 1.287 10 I CA -0.889 59.749 61.300 -1.104 0.000 0.958 10 I CB 1.825 39.491 38.000 -0.555 0.000 1.294 10 I HN 0.388 nan 8.210 nan 0.000 0.467 11 D N 1.050 121.011 120.400 -0.732 0.000 2.299 11 D HA 0.408 5.048 4.640 -0.000 0.000 0.243 11 D C 0.524 176.585 176.300 -0.399 0.000 0.982 11 D CA -0.688 53.002 54.000 -0.517 0.000 0.924 11 D CB 1.694 42.176 40.800 -0.531 0.000 1.238 11 D HN 0.447 nan 8.370 nan 0.000 0.484 12 L N 1.648 122.710 121.223 -0.267 0.000 2.270 12 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 12 L C 1.549 178.361 176.870 -0.098 0.000 1.104 12 L CA 1.439 56.194 54.840 -0.142 0.000 0.804 12 L CB -0.531 41.503 42.059 -0.041 0.000 0.937 12 L HN 0.618 nan 8.230 nan 0.000 0.450 13 H N -0.415 118.644 119.070 -0.019 0.000 2.548 13 H HA -0.011 4.545 4.556 -0.000 0.000 0.268 13 H C 1.889 177.215 175.328 -0.003 0.000 0.975 13 H CA 0.859 56.907 56.048 -0.001 0.000 1.195 13 H CB -0.165 29.609 29.762 0.019 0.000 1.397 13 H HN 0.422 nan 8.280 nan 0.000 0.572 14 L N -0.477 120.585 121.223 -0.267 0.000 2.341 14 L HA 0.131 4.471 4.340 -0.000 0.000 0.214 14 L C 2.314 179.133 176.870 -0.086 0.000 1.115 14 L CA 0.748 55.514 54.840 -0.124 0.000 0.820 14 L CB -0.820 41.120 42.059 -0.198 0.000 0.944 14 L HN 0.189 nan 8.230 nan 0.000 0.452 15 L N -0.148 121.010 121.223 -0.109 0.000 2.201 15 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 15 L C 1.487 178.338 176.870 -0.032 0.000 1.105 15 L CA 1.178 55.972 54.840 -0.076 0.000 0.775 15 L CB -0.176 41.830 42.059 -0.088 0.000 0.913 15 L HN 0.288 nan 8.230 nan 0.000 0.440 16 K N -0.219 120.178 120.400 -0.005 0.000 2.684 16 K HA 0.118 4.438 4.320 -0.000 0.000 0.215 16 K C 0.336 176.955 176.600 0.032 0.000 1.073 16 K CA -0.176 56.123 56.287 0.019 0.000 1.197 16 K CB 0.355 32.879 32.500 0.039 0.000 0.955 16 K HN 0.132 nan 8.250 nan 0.000 0.473 17 K N -0.836 119.575 120.400 0.020 0.000 2.620 17 K HA 0.061 4.381 4.320 -0.000 0.000 0.208 17 K C 1.332 177.937 176.600 0.008 0.000 1.582 17 K CA 0.196 56.499 56.287 0.028 0.000 1.083 17 K CB 0.361 32.893 32.500 0.053 0.000 1.420 17 K HN 0.012 nan 8.250 nan 0.000 0.582 18 V N 1.658 121.568 119.914 -0.008 0.000 2.795 18 V HA 0.045 4.165 4.120 -0.000 0.000 0.243 18 V C 1.001 177.087 176.094 -0.015 0.000 1.069 18 V CA 1.069 63.360 62.300 -0.015 0.000 1.089 18 V CB 0.298 32.106 31.823 -0.026 0.000 0.756 18 V HN 0.124 nan 8.190 nan 0.000 0.471 19 E N 0.339 120.529 120.200 -0.017 0.000 2.511 19 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 19 E C 1.638 178.234 176.600 -0.007 0.000 1.066 19 E CA 0.188 56.579 56.400 -0.014 0.000 0.871 19 E CB 0.085 29.773 29.700 -0.019 0.000 0.863 19 E HN 0.469 nan 8.360 nan 0.000 0.520 20 K N 0.572 120.971 120.400 -0.002 0.000 2.334 20 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 20 K C 1.271 177.872 176.600 0.002 0.000 1.045 20 K CA 0.449 56.738 56.287 0.003 0.000 1.004 20 K CB 0.382 32.888 32.500 0.010 0.000 0.837 20 K HN -0.005 nan 8.250 nan 0.000 0.510 21 A N 1.188 124.007 122.820 -0.001 0.000 2.302 21 A HA 0.136 4.456 4.320 -0.000 0.000 0.219 21 A C 1.651 179.234 177.584 -0.003 0.000 1.243 21 A CA 0.096 52.132 52.037 -0.002 0.000 0.856 21 A CB -0.112 18.885 19.000 -0.005 0.000 0.893 21 A HN 0.057 nan 8.150 nan 0.000 0.491 22 V N -0.461 119.451 119.914 -0.003 0.000 2.283 22 V HA -0.040 4.080 4.120 -0.000 0.000 0.239 22 V C 1.356 177.449 176.094 -0.001 0.000 1.035 22 V CA 1.524 63.822 62.300 -0.003 0.000 1.018 22 V CB -0.450 31.370 31.823 -0.005 0.000 0.658 22 V HN 0.492 nan 8.190 nan 0.000 0.459 23 E N -0.508 119.692 120.200 -0.000 0.000 2.542 23 E HA 0.266 4.616 4.350 -0.000 0.000 0.224 23 E C 0.919 177.520 176.600 0.002 0.000 1.110 23 E CA 0.201 56.601 56.400 0.001 0.000 1.350 23 E CB 0.861 30.561 29.700 0.000 0.000 1.302 23 E HN 0.386 nan 8.360 nan 0.000 0.435 24 S N -1.014 114.687 115.700 0.003 0.000 3.334 24 S HA 0.659 5.129 4.470 -0.000 0.000 0.224 24 S C 0.722 175.324 174.600 0.004 0.000 0.959 24 S CA 0.527 58.729 58.200 0.004 0.000 0.815 24 S CB 0.341 63.544 63.200 0.005 0.000 0.861 24 S HN 0.400 nan 8.310 nan 0.000 0.596 25 G N 1.220 110.022 108.800 0.004 0.000 2.315 25 G HA2 0.080 4.040 3.960 -0.000 0.000 0.296 25 G HA3 0.080 4.040 3.960 -0.000 0.000 0.296 25 G C -1.651 173.253 174.900 0.006 0.000 1.289 25 G CA -0.231 44.872 45.100 0.005 0.000 0.996 25 G HN 0.418 nan 8.290 nan 0.000 0.487 26 D N 0.577 120.982 120.400 0.008 0.000 2.449 26 D HA 0.433 5.073 4.640 -0.000 0.000 0.236 26 D C 0.575 176.880 176.300 0.009 0.000 1.149 26 D CA 0.719 54.725 54.000 0.010 0.000 0.878 26 D CB 0.698 41.505 40.800 0.012 0.000 1.198 26 D HN 0.508 nan 8.370 nan 0.000 0.446 27 K N 1.343 121.749 120.400 0.010 0.000 1.790 27 K HA 0.468 4.788 4.320 -0.000 0.000 0.263 27 K C -0.503 176.103 176.600 0.011 0.000 0.838 27 K CA -0.812 55.481 56.287 0.010 0.000 0.662 27 K CB 0.911 33.417 32.500 0.009 0.000 2.216 27 K HN 0.151 nan 8.250 nan 0.000 0.769 28 K N 0.774 121.179 120.400 0.010 0.000 2.466 28 K HA 0.436 4.756 4.320 -0.000 0.000 0.260 28 K C -2.831 173.773 176.600 0.006 0.000 1.011 28 K CA -2.316 53.976 56.287 0.009 0.000 0.871 28 K CB 0.962 33.466 32.500 0.008 0.000 1.404 28 K HN 0.240 nan 8.250 nan 0.000 0.450 29 P HA -0.030 nan 4.420 nan 0.000 0.255 29 P C -0.742 176.552 177.300 -0.010 0.000 1.161 29 P CA 0.100 63.199 63.100 -0.001 0.000 0.768 29 P CB 0.060 31.759 31.700 -0.002 0.000 0.746 30 L N 4.924 126.142 121.223 -0.008 0.000 2.282 30 L HA 0.229 4.569 4.340 -0.000 0.000 0.287 30 L C 1.160 178.010 176.870 -0.033 0.000 1.075 30 L CA -0.060 54.775 54.840 -0.008 0.000 0.839 30 L CB -0.030 42.035 42.059 0.010 0.000 1.219 30 L HN 0.308 nan 8.230 nan 0.000 0.434 31 R N 0.565 121.006 120.500 -0.100 0.000 2.446 31 R HA 0.277 4.617 4.340 -0.000 0.000 0.314 31 R C -0.053 176.072 176.300 -0.291 0.000 1.003 31 R CA 0.008 55.948 56.100 -0.267 0.000 1.018 31 R CB -0.038 29.904 30.300 -0.596 0.000 0.945 31 R HN 0.465 nan 8.270 nan 0.000 0.419 32 T N 4.307 118.799 114.554 -0.103 0.000 2.930 32 T HA 0.198 4.548 4.350 -0.000 0.000 0.313 32 T C 0.262 174.963 174.700 0.001 0.000 1.019 32 T CA -0.814 61.289 62.100 0.006 0.000 1.004 32 T CB 0.326 69.242 68.868 0.080 0.000 0.987 32 T HN 0.765 nan 8.240 nan 0.000 0.456 33 W N 2.887 124.367 121.300 0.299 0.000 2.961 33 W HA 0.079 4.739 4.660 0.000 0.000 0.240 33 W C 0.759 177.316 176.519 0.063 0.000 1.305 33 W CA -0.467 56.964 57.345 0.143 0.000 1.465 33 W CB -0.159 29.376 29.460 0.125 0.000 1.135 33 W HN 0.563 nan 8.180 nan 0.000 0.688 34 S N 0.835 116.718 115.700 0.304 0.000 2.849 34 S HA 0.061 4.532 4.470 -0.000 0.000 0.244 34 S C 0.823 175.514 174.600 0.152 0.000 1.297 34 S CA -0.455 57.884 58.200 0.231 0.000 1.241 34 S CB -0.575 62.791 63.200 0.278 0.000 0.958 34 S HN 0.277 nan 8.310 nan 0.000 0.489 35 R N 1.453 122.019 120.500 0.111 0.000 4.576 35 R HA 0.295 4.635 4.340 -0.000 0.000 0.185 35 R C 0.745 177.105 176.300 0.099 0.000 1.837 35 R CA -0.090 56.058 56.100 0.080 0.000 1.520 35 R CB -0.460 29.870 30.300 0.050 0.000 1.403 35 R HN 0.199 nan 8.270 nan 0.000 0.831 36 R N 0.173 120.741 120.500 0.114 0.000 2.538 36 R HA 0.122 4.462 4.340 -0.000 0.000 0.372 36 R C -0.711 175.667 176.300 0.129 0.000 0.950 36 R CA -0.073 56.099 56.100 0.120 0.000 1.168 36 R CB 1.029 31.406 30.300 0.129 0.000 1.542 36 R HN 0.318 nan 8.270 nan 0.000 0.536 37 S N -0.031 115.733 115.700 0.107 0.000 2.489 37 S HA 0.264 4.734 4.470 -0.000 0.000 0.291 37 S C 0.013 174.665 174.600 0.087 0.000 1.151 37 S CA -0.259 57.990 58.200 0.082 0.000 1.082 37 S CB 1.641 64.860 63.200 0.032 0.000 1.019 37 S HN 0.246 nan 8.310 nan 0.000 0.492 38 T N 2.782 117.400 114.554 0.107 0.000 2.680 38 T HA 0.284 4.634 4.350 -0.000 0.000 0.314 38 T C 0.460 175.255 174.700 0.158 0.000 1.045 38 T CA -0.218 61.982 62.100 0.167 0.000 1.025 38 T CB -0.172 68.870 68.868 0.290 0.000 1.000 38 T HN 0.646 nan 8.240 nan 0.000 0.535 39 I N 0.700 121.368 120.570 0.164 0.000 2.859 39 I HA 0.433 4.603 4.170 -0.000 0.000 0.296 39 I C -0.715 175.444 176.117 0.069 0.000 1.300 39 I CA -0.980 60.364 61.300 0.073 0.000 1.020 39 I CB -0.211 37.766 38.000 -0.039 0.000 1.823 39 I HN 0.286 nan 8.210 nan 0.000 0.599 40 F N 3.971 123.897 119.950 -0.039 0.000 2.299 40 F HA 0.385 4.912 4.527 -0.000 0.000 0.293 40 F C -0.655 175.116 175.800 -0.049 0.000 1.252 40 F CA -1.338 56.641 58.000 -0.035 0.000 1.160 40 F CB -0.117 38.861 39.000 -0.036 0.000 1.405 40 F HN 0.150 nan 8.300 nan 0.000 0.517 41 P HA -0.251 nan 4.420 nan 0.000 0.216 41 P C 0.767 178.082 177.300 0.025 0.000 1.167 41 P CA 2.136 65.263 63.100 0.046 0.000 0.914 41 P CB -0.077 31.666 31.700 0.071 0.000 0.793 42 N N -0.055 118.671 118.700 0.044 0.000 2.258 42 N HA -0.141 4.599 4.740 -0.000 0.000 0.187 42 N C 0.983 176.487 175.510 -0.010 0.000 1.012 42 N CA 1.139 54.195 53.050 0.010 0.000 0.870 42 N CB -1.005 37.485 38.487 0.005 0.000 0.977 42 N HN 0.375 nan 8.380 nan 0.000 0.434 43 M N 0.682 120.279 119.600 -0.004 0.000 3.145 43 M HA 0.381 4.861 4.480 -0.000 0.000 0.254 43 M C -0.475 175.767 176.300 -0.096 0.000 1.264 43 M CA 0.070 55.347 55.300 -0.038 0.000 1.293 43 M CB 1.001 33.594 32.600 -0.011 0.000 1.170 43 M HN -0.001 nan 8.290 nan 0.000 0.572 44 I N -0.589 119.907 120.570 -0.123 0.000 2.894 44 I HA 0.746 4.916 4.170 -0.000 0.000 0.302 44 I C 0.816 176.787 176.117 -0.243 0.000 1.188 44 I CA 0.127 61.302 61.300 -0.208 0.000 1.014 44 I CB 2.215 40.121 38.000 -0.156 0.000 1.242 44 I HN 0.692 nan 8.210 nan 0.000 0.430 45 G N 5.738 114.265 108.800 -0.455 0.000 2.507 45 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.240 45 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.240 45 G C 0.398 175.165 174.900 -0.221 0.000 1.119 45 G CA 0.666 45.528 45.100 -0.398 0.000 0.664 45 G HN 0.896 nan 8.290 nan 0.000 0.516 46 L N -0.602 120.527 121.223 -0.158 0.000 2.347 46 L HA 0.686 5.026 4.340 -0.000 0.000 0.172 46 L C 0.766 177.599 176.870 -0.061 0.000 1.009 46 L CA 0.362 55.162 54.840 -0.068 0.000 0.974 46 L CB -0.421 41.604 42.059 -0.056 0.000 1.427 46 L HN 0.570 nan 8.230 nan 0.000 0.507 47 T N -1.453 113.084 114.554 -0.028 0.000 2.847 47 T HA 0.675 5.025 4.350 -0.000 0.000 0.291 47 T C -0.484 174.202 174.700 -0.022 0.000 0.998 47 T CA -0.378 61.715 62.100 -0.011 0.000 0.967 47 T CB 0.806 69.686 68.868 0.020 0.000 0.954 47 T HN 0.491 nan 8.240 nan 0.000 0.441 48 I N 2.874 123.424 120.570 -0.034 0.000 2.555 48 I HA 0.421 4.591 4.170 -0.000 0.000 0.275 48 I C 0.760 176.865 176.117 -0.021 0.000 1.082 48 I CA -1.176 60.107 61.300 -0.027 0.000 1.167 48 I CB 1.004 38.980 38.000 -0.040 0.000 1.312 48 I HN 0.895 nan 8.210 nan 0.000 0.493 49 A N 6.460 129.276 122.820 -0.007 0.000 2.535 49 A HA 0.332 4.652 4.320 -0.000 0.000 0.290 49 A C 0.397 177.956 177.584 -0.042 0.000 1.270 49 A CA -0.122 51.920 52.037 0.008 0.000 0.937 49 A CB -0.577 18.442 19.000 0.032 0.000 1.096 49 A HN 0.569 nan 8.150 nan 0.000 0.534 50 V N 1.532 121.373 119.914 -0.122 0.000 2.644 50 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 50 V C 0.448 176.259 176.094 -0.472 0.000 1.053 50 V CA -0.915 61.233 62.300 -0.253 0.000 0.987 50 V CB 0.672 32.442 31.823 -0.088 0.000 1.006 50 V HN 0.827 nan 8.190 nan 0.000 0.472 51 H N 3.845 122.427 119.070 -0.814 0.000 2.983 51 H HA 0.189 4.745 4.556 -0.000 0.000 0.361 51 H C 0.837 176.033 175.328 -0.219 0.000 1.145 51 H CA 1.368 57.035 56.048 -0.635 0.000 1.404 51 H CB 0.505 30.061 29.762 -0.342 0.000 1.356 51 H HN 0.985 nan 8.280 nan 0.000 0.612 52 N N 2.450 120.712 118.700 -0.730 0.000 2.636 52 N HA 0.185 4.925 4.740 -0.000 0.000 0.287 52 N C 0.521 175.810 175.510 -0.369 0.000 1.817 52 N CA -0.018 52.818 53.050 -0.357 0.000 0.842 52 N CB 0.770 39.137 38.487 -0.201 0.000 1.353 52 N HN 0.905 nan 8.380 nan 0.000 0.500 53 G N 1.629 110.192 108.800 -0.395 0.000 2.257 53 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.267 53 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.267 53 G C 0.698 175.560 174.900 -0.062 0.000 0.984 53 G CA 1.278 46.376 45.100 -0.002 0.000 0.626 53 G HN 0.681 nan 8.290 nan 0.000 0.540 54 R N -2.114 118.100 120.500 -0.476 0.000 3.188 54 R HA 0.338 4.678 4.340 -0.000 0.000 0.095 54 R C 0.436 176.656 176.300 -0.132 0.000 0.771 54 R CA -0.260 55.765 56.100 -0.124 0.000 0.588 54 R CB -0.493 29.793 30.300 -0.024 0.000 0.559 54 R HN 0.249 nan 8.270 nan 0.000 0.342 55 Q N 1.387 121.156 119.800 -0.052 0.000 2.697 55 Q HA 0.182 4.522 4.340 -0.000 0.000 0.196 55 Q C -0.647 175.401 176.000 0.080 0.000 1.121 55 Q CA 0.435 56.278 55.803 0.066 0.000 1.151 55 Q CB 0.147 28.903 28.738 0.030 0.000 1.250 55 Q HN 0.322 nan 8.270 nan 0.000 0.658 56 H N -0.759 118.236 119.070 -0.126 0.000 2.481 56 H HA 0.368 4.924 4.556 -0.000 0.000 0.333 56 H C -0.845 174.425 175.328 -0.097 0.000 1.066 56 H CA -0.580 55.377 56.048 -0.151 0.000 1.209 56 H CB 1.067 30.685 29.762 -0.240 0.000 1.445 56 H HN 0.189 nan 8.280 nan 0.000 0.488 57 V N 2.253 122.156 119.914 -0.018 0.000 2.334 57 V HA 0.405 4.525 4.120 -0.000 0.000 0.281 57 V C -2.436 173.668 176.094 0.017 0.000 1.016 57 V CA -2.360 59.943 62.300 0.005 0.000 0.832 57 V CB 1.732 33.557 31.823 0.003 0.000 0.999 57 V HN 0.618 nan 8.190 nan 0.000 0.439 58 P HA 0.062 nan 4.420 nan 0.000 0.237 58 P C 0.446 177.777 177.300 0.053 0.000 1.701 58 P CA 0.176 63.293 63.100 0.029 0.000 0.955 58 P CB -0.072 31.647 31.700 0.032 0.000 1.937 59 V N -0.756 119.193 119.914 0.058 0.000 2.644 59 V HA 0.036 4.156 4.120 -0.000 0.000 0.305 59 V C 0.546 176.652 176.094 0.019 0.000 1.053 59 V CA -0.687 61.674 62.300 0.101 0.000 1.186 59 V CB -0.849 31.073 31.823 0.166 0.000 0.895 59 V HN 0.091 nan 8.190 nan 0.000 0.490 60 F N 5.466 125.377 119.950 -0.066 0.000 2.539 60 F HA 0.543 5.070 4.527 -0.000 0.000 0.340 60 F C 0.237 175.885 175.800 -0.255 0.000 1.185 60 F CA 0.068 58.001 58.000 -0.112 0.000 1.333 60 F CB 0.839 39.808 39.000 -0.051 0.000 1.152 60 F HN 0.495 nan 8.300 nan 0.000 0.602 61 V N 3.643 122.697 119.914 -1.433 0.000 2.709 61 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 61 V C -0.327 175.081 176.094 -1.143 0.000 1.062 61 V CA -0.619 61.065 62.300 -1.027 0.000 0.901 61 V CB 1.814 33.266 31.823 -0.618 0.000 1.003 61 V HN 0.957 nan 8.190 nan 0.000 0.425 62 T N 1.130 115.373 114.554 -0.518 0.000 2.858 62 T HA 0.296 4.646 4.350 -0.000 0.000 0.285 62 T C 0.509 175.114 174.700 -0.157 0.000 1.052 62 T CA -0.324 61.648 62.100 -0.213 0.000 1.009 62 T CB 1.972 70.865 68.868 0.041 0.000 1.241 62 T HN 0.734 nan 8.240 nan 0.000 0.542 63 D N -0.057 120.296 120.400 -0.078 0.000 2.323 63 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 63 D C 1.576 177.836 176.300 -0.066 0.000 0.973 63 D CA 0.805 54.761 54.000 -0.072 0.000 0.874 63 D CB 0.175 40.951 40.800 -0.040 0.000 0.930 63 D HN 0.591 nan 8.370 nan 0.000 0.521 64 E N -0.214 119.960 120.200 -0.043 0.000 2.204 64 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 64 E C 0.811 177.379 176.600 -0.053 0.000 0.990 64 E CA 0.612 56.993 56.400 -0.031 0.000 0.821 64 E CB -0.199 29.500 29.700 -0.002 0.000 0.750 64 E HN 0.486 nan 8.360 nan 0.000 0.477 65 M N -0.745 118.801 119.600 -0.091 0.000 2.364 65 M HA 0.458 4.938 4.480 -0.000 0.000 0.334 65 M C -0.095 176.166 176.300 -0.064 0.000 1.107 65 M CA -0.486 54.750 55.300 -0.106 0.000 0.988 65 M CB 2.262 34.729 32.600 -0.222 0.000 1.673 65 M HN -0.285 nan 8.290 nan 0.000 0.441 66 V N 2.135 122.071 119.914 0.036 0.000 3.949 66 V HA 0.316 4.436 4.120 -0.000 0.000 0.195 66 V C 1.513 177.433 176.094 -0.290 0.000 1.114 66 V CA 0.791 62.902 62.300 -0.316 0.000 1.384 66 V CB -0.195 31.285 31.823 -0.571 0.000 1.685 66 V HN 1.060 nan 8.190 nan 0.000 0.492 67 G N 0.505 109.106 108.800 -0.333 0.000 3.375 67 G HA2 0.051 4.011 3.960 -0.000 0.000 0.247 67 G HA3 0.051 4.011 3.960 -0.000 0.000 0.247 67 G C -0.196 174.586 174.900 -0.196 0.000 1.343 67 G CA 0.028 45.054 45.100 -0.124 0.000 1.368 67 G HN 0.656 nan 8.290 nan 0.000 0.549 68 H N 1.051 120.135 119.070 0.023 0.000 2.581 68 H HA 0.312 4.867 4.556 -0.000 0.000 0.308 68 H C 0.444 175.815 175.328 0.072 0.000 1.040 68 H CA -0.815 55.271 56.048 0.063 0.000 1.231 68 H CB 1.057 30.866 29.762 0.079 0.000 1.396 68 H HN -0.062 nan 8.280 nan 0.000 0.467 69 K N 2.095 122.593 120.400 0.163 0.000 2.185 69 K HA -0.009 4.311 4.320 -0.000 0.000 0.245 69 K C 1.286 177.960 176.600 0.123 0.000 1.035 69 K CA -0.182 56.184 56.287 0.131 0.000 0.847 69 K CB 0.703 33.274 32.500 0.118 0.000 1.056 69 K HN 0.578 nan 8.250 nan 0.000 0.518 70 L N 0.504 121.783 121.223 0.092 0.000 2.217 70 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 70 L C 2.108 179.033 176.870 0.092 0.000 1.107 70 L CA 1.457 56.338 54.840 0.069 0.000 0.783 70 L CB -0.516 41.572 42.059 0.047 0.000 0.919 70 L HN 0.834 nan 8.230 nan 0.000 0.442 71 G N -1.178 107.683 108.800 0.102 0.000 2.650 71 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 71 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 71 G C 1.413 176.387 174.900 0.123 0.000 1.136 71 G CA -0.068 45.093 45.100 0.101 0.000 0.789 71 G HN 0.167 nan 8.290 nan 0.000 0.536 72 E N 0.614 120.911 120.200 0.162 0.000 2.005 72 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 72 E C 2.039 178.766 176.600 0.212 0.000 1.010 72 E CA 0.872 57.392 56.400 0.201 0.000 0.825 72 E CB -0.378 29.494 29.700 0.287 0.000 0.769 72 E HN 0.320 nan 8.360 nan 0.000 0.456 73 F N 1.181 121.150 119.950 0.032 0.000 2.126 73 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 73 F C 1.233 177.038 175.800 0.008 0.000 1.096 73 F CA 0.830 58.837 58.000 0.012 0.000 1.255 73 F CB -0.859 38.142 39.000 0.002 0.000 0.997 73 F HN -0.054 nan 8.300 nan 0.000 0.479 74 A N 1.362 124.292 122.820 0.184 0.000 2.573 74 A HA 0.073 4.393 4.320 -0.000 0.000 0.250 74 A C -2.219 175.387 177.584 0.037 0.000 1.049 74 A CA -0.858 51.227 52.037 0.080 0.000 0.767 74 A CB -0.963 18.067 19.000 0.049 0.000 0.965 74 A HN 0.010 nan 8.150 nan 0.000 0.514 75 P HA 0.072 nan 4.420 nan 0.000 0.263 75 P C 1.122 178.422 177.300 -0.000 0.000 1.276 75 P CA 0.501 63.600 63.100 -0.003 0.000 0.986 75 P CB 0.382 32.073 31.700 -0.016 0.000 1.105 76 T N 1.370 115.938 114.554 0.025 0.000 2.942 76 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 76 T C 0.629 175.356 174.700 0.045 0.000 1.062 76 T CA 0.299 62.425 62.100 0.043 0.000 1.139 76 T CB -0.128 68.775 68.868 0.059 0.000 0.883 76 T HN 0.422 nan 8.240 nan 0.000 0.468 77 R N 1.447 121.977 120.500 0.049 0.000 2.518 77 R HA 0.546 4.886 4.340 -0.000 0.000 0.296 77 R C -0.921 175.445 176.300 0.110 0.000 1.080 77 R CA -0.783 55.357 56.100 0.066 0.000 0.922 77 R CB 1.151 31.484 30.300 0.055 0.000 1.184 77 R HN 0.202 nan 8.270 nan 0.000 0.445 78 T N 0.032 114.652 114.554 0.109 0.000 2.936 78 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 78 T C 0.030 174.872 174.700 0.237 0.000 1.003 78 T CA -0.356 61.826 62.100 0.138 0.000 1.005 78 T CB 1.088 69.974 68.868 0.030 0.000 1.097 78 T HN 0.776 nan 8.240 nan 0.000 0.532 79 Y N -1.250 119.046 120.300 -0.007 0.000 2.871 79 Y HA 0.774 5.324 4.550 -0.000 0.000 0.236 79 Y C -0.297 175.600 175.900 -0.005 0.000 2.263 79 Y CA -1.518 56.579 58.100 -0.004 0.000 0.950 79 Y CB 0.078 38.536 38.460 -0.003 0.000 2.467 79 Y HN 0.870 nan 8.280 nan 0.000 0.376 80 R N 0.000 120.421 120.500 -0.131 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 56.018 56.100 -0.136 0.000 0.921 80 R CB 0.000 30.118 30.300 -0.303 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535