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 2z4m_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.267 177.300 -0.056 0.000 1.155 1 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 1 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 2 R N -0.617 119.850 120.500 -0.055 0.000 1.134 2 R HA 0.073 4.412 4.340 -0.000 0.000 0.422 2 R C -0.650 175.635 176.300 -0.024 0.000 1.353 2 R CA 0.984 57.059 56.100 -0.042 0.000 1.224 2 R CB -1.719 28.551 30.300 -0.051 0.000 3.509 2 R HN 0.407 nan 8.270 nan 0.000 0.499 3 S N 2.767 118.458 115.700 -0.016 0.000 2.614 3 S HA 0.707 5.177 4.470 -0.000 0.000 0.288 3 S C -0.095 174.503 174.600 -0.003 0.000 1.137 3 S CA -0.828 57.366 58.200 -0.010 0.000 0.992 3 S CB 1.664 64.855 63.200 -0.016 0.000 1.026 3 S HN 0.531 nan 8.310 nan 0.000 0.486 4 L N 2.155 123.383 121.223 0.007 0.000 3.695 4 L HA 0.180 4.520 4.340 -0.000 0.000 0.349 4 L C -0.009 176.873 176.870 0.021 0.000 1.304 4 L CA -0.124 54.726 54.840 0.017 0.000 1.078 4 L CB -0.054 42.036 42.059 0.052 0.000 1.440 4 L HN 0.669 nan 8.230 nan 0.000 0.620 5 K N 0.537 120.944 120.400 0.012 0.000 2.554 5 K HA -0.248 4.072 4.320 -0.000 0.000 0.167 5 K C -0.364 176.249 176.600 0.022 0.000 0.814 5 K CA 1.864 58.158 56.287 0.013 0.000 0.416 5 K CB -1.046 31.459 32.500 0.009 0.000 0.752 5 K HN -0.058 nan 8.250 nan 0.000 0.770 6 K N 1.449 121.866 120.400 0.028 0.000 2.394 6 K HA 0.612 4.932 4.320 -0.000 0.000 0.260 6 K C -0.192 176.441 176.600 0.055 0.000 0.967 6 K CA 0.145 56.453 56.287 0.036 0.000 0.855 6 K CB 1.220 33.738 32.500 0.030 0.000 1.101 6 K HN 0.911 nan 8.250 nan 0.000 0.433 7 G N 3.962 112.805 108.800 0.070 0.000 2.491 7 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.508 7 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.508 7 G C -2.897 172.092 174.900 0.149 0.000 1.143 7 G CA -1.197 43.965 45.100 0.105 0.000 1.277 7 G HN 0.282 nan 8.290 nan 0.000 0.599 8 P HA 0.287 nan 4.420 nan 0.000 0.260 8 P C -0.147 177.328 177.300 0.292 0.000 1.207 8 P CA 0.097 63.307 63.100 0.184 0.000 0.780 8 P CB 0.104 31.865 31.700 0.101 0.000 0.789 9 F N 6.451 126.480 119.950 0.133 0.000 2.394 9 F HA 0.581 5.108 4.527 -0.000 0.000 0.340 9 F C 0.070 175.956 175.800 0.143 0.000 1.105 9 F CA -0.537 57.533 58.000 0.116 0.000 1.124 9 F CB 0.442 39.481 39.000 0.066 0.000 1.145 9 F HN 0.211 nan 8.300 nan 0.000 0.505 10 I N 1.172 121.193 120.570 -0.916 0.000 3.004 10 I HA 0.465 4.635 4.170 -0.000 0.000 0.305 10 I C -1.659 173.893 176.117 -0.941 0.000 1.312 10 I CA -1.226 59.666 61.300 -0.680 0.000 0.992 10 I CB 2.070 39.936 38.000 -0.223 0.000 1.282 10 I HN 0.340 nan 8.210 nan 0.000 0.449 11 D N 2.596 122.649 120.400 -0.579 0.000 2.345 11 D HA 0.300 4.940 4.640 -0.000 0.000 0.247 11 D C 1.056 177.034 176.300 -0.538 0.000 1.108 11 D CA -0.367 53.295 54.000 -0.564 0.000 0.894 11 D CB 1.900 42.428 40.800 -0.454 0.000 1.203 11 D HN 0.549 nan 8.370 nan 0.000 0.430 12 L N 2.320 123.210 121.223 -0.555 0.000 2.013 12 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 12 L C 2.053 178.802 176.870 -0.202 0.000 1.073 12 L CA 1.439 56.089 54.840 -0.317 0.000 0.753 12 L CB -0.294 41.660 42.059 -0.176 0.000 0.890 12 L HN 0.610 nan 8.230 nan 0.000 0.432 13 H N 0.313 119.376 119.070 -0.012 0.000 2.268 13 H HA -0.296 4.260 4.556 -0.000 0.000 0.288 13 H C 2.208 177.543 175.328 0.013 0.000 1.088 13 H CA 2.185 58.248 56.048 0.025 0.000 1.182 13 H CB -1.495 28.317 29.762 0.084 0.000 1.348 13 H HN 0.469 nan 8.280 nan 0.000 0.499 14 L N -0.690 120.590 121.223 0.096 0.000 2.081 14 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 14 L C 2.717 179.566 176.870 -0.036 0.000 1.080 14 L CA 1.456 56.319 54.840 0.037 0.000 0.754 14 L CB -1.076 40.994 42.059 0.018 0.000 0.893 14 L HN 0.089 nan 8.230 nan 0.000 0.433 15 L N -0.210 120.948 121.223 -0.109 0.000 1.943 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 15 L C 2.947 179.764 176.870 -0.089 0.000 1.074 15 L CA 1.784 56.531 54.840 -0.155 0.000 0.759 15 L CB -0.341 41.590 42.059 -0.214 0.000 0.888 15 L HN 0.323 nan 8.230 nan 0.000 0.433 16 K N -0.495 119.872 120.400 -0.055 0.000 2.113 16 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 16 K C 2.115 178.711 176.600 -0.007 0.000 1.047 16 K CA 1.373 57.645 56.287 -0.025 0.000 0.928 16 K CB 0.034 32.534 32.500 0.000 0.000 0.716 16 K HN 0.261 nan 8.250 nan 0.000 0.446 17 K N 0.286 120.692 120.400 0.010 0.000 2.103 17 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 17 K C 2.070 178.674 176.600 0.007 0.000 1.052 17 K CA 0.713 57.012 56.287 0.021 0.000 0.945 17 K CB -0.257 32.272 32.500 0.047 0.000 0.722 17 K HN 0.024 nan 8.250 nan 0.000 0.443 18 V N 1.656 121.566 119.914 -0.007 0.000 2.548 18 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 18 V C 2.150 178.234 176.094 -0.018 0.000 1.055 18 V CA 1.751 64.045 62.300 -0.010 0.000 1.065 18 V CB -0.039 31.771 31.823 -0.022 0.000 0.681 18 V HN 0.224 nan 8.190 nan 0.000 0.462 19 E N 0.484 120.664 120.200 -0.033 0.000 2.106 19 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 19 E C 2.234 178.825 176.600 -0.016 0.000 0.984 19 E CA 1.234 57.615 56.400 -0.031 0.000 0.806 19 E CB -0.363 29.312 29.700 -0.043 0.000 0.750 19 E HN 0.422 nan 8.360 nan 0.000 0.458 20 K N 0.216 120.610 120.400 -0.010 0.000 2.097 20 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 20 K C 1.836 178.436 176.600 -0.001 0.000 1.049 20 K CA 1.215 57.499 56.287 -0.004 0.000 0.933 20 K CB -0.344 32.157 32.500 0.001 0.000 0.717 20 K HN 0.163 nan 8.250 nan 0.000 0.442 21 A N 0.720 123.541 122.820 0.001 0.000 2.019 21 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 21 A C 2.321 179.906 177.584 0.001 0.000 1.164 21 A CA 1.472 53.512 52.037 0.004 0.000 0.644 21 A CB -0.442 18.565 19.000 0.011 0.000 0.805 21 A HN 0.131 nan 8.150 nan 0.000 0.449 22 V N 0.838 120.751 119.914 -0.001 0.000 2.343 22 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 22 V C 2.502 178.594 176.094 -0.003 0.000 1.051 22 V CA 2.454 64.753 62.300 -0.002 0.000 1.036 22 V CB -1.016 30.805 31.823 -0.004 0.000 0.654 22 V HN 0.890 nan 8.190 nan 0.000 0.451 23 E N 1.680 121.877 120.200 -0.004 0.000 2.042 23 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 23 E C 2.105 178.702 176.600 -0.004 0.000 0.974 23 E CA 1.224 57.622 56.400 -0.004 0.000 0.806 23 E CB -0.840 28.857 29.700 -0.004 0.000 0.769 23 E HN 0.581 nan 8.360 nan 0.000 0.451 24 S N 0.164 115.862 115.700 -0.003 0.000 2.507 24 S HA 0.182 4.652 4.470 -0.000 0.000 0.235 24 S C 1.276 175.874 174.600 -0.005 0.000 0.988 24 S CA 0.149 58.347 58.200 -0.003 0.000 0.944 24 S CB -0.856 62.344 63.200 -0.001 0.000 0.762 24 S HN 0.732 nan 8.310 nan 0.000 0.526 25 G N 0.881 109.679 108.800 -0.005 0.000 2.660 25 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 25 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 25 G C -1.360 173.536 174.900 -0.007 0.000 1.345 25 G CA -0.360 44.735 45.100 -0.008 0.000 0.877 25 G HN 0.495 nan 8.290 nan 0.000 0.549 26 D N 1.211 121.603 120.400 -0.014 0.000 2.329 26 D HA 0.591 5.231 4.640 -0.000 0.000 0.246 26 D C 1.026 177.319 176.300 -0.013 0.000 1.111 26 D CA 0.683 54.674 54.000 -0.015 0.000 0.941 26 D CB 1.097 41.875 40.800 -0.037 0.000 1.169 26 D HN 0.835 nan 8.370 nan 0.000 0.441 27 K N -0.777 119.621 120.400 -0.003 0.000 1.617 27 K HA 0.159 4.479 4.320 -0.000 0.000 0.274 27 K C -0.809 175.801 176.600 0.016 0.000 0.689 27 K CA -0.938 55.349 56.287 0.000 0.000 0.367 27 K CB -0.060 32.441 32.500 0.002 0.000 2.461 27 K HN 0.218 nan 8.250 nan 0.000 0.857 28 K N 2.702 123.113 120.400 0.018 0.000 2.230 28 K HA 0.276 4.596 4.320 -0.000 0.000 0.253 28 K C -2.236 174.389 176.600 0.042 0.000 1.008 28 K CA -0.994 55.309 56.287 0.027 0.000 0.910 28 K CB 0.017 32.525 32.500 0.012 0.000 0.994 28 K HN 0.312 nan 8.250 nan 0.000 0.495 29 P HA 0.101 nan 4.420 nan 0.000 0.285 29 P C -0.467 176.835 177.300 0.004 0.000 1.282 29 P CA -0.248 62.879 63.100 0.044 0.000 0.778 29 P CB 0.382 32.092 31.700 0.018 0.000 1.222 30 L N -0.448 120.766 121.223 -0.016 0.000 2.401 30 L HA 0.399 4.739 4.340 -0.000 0.000 0.263 30 L C 0.566 177.383 176.870 -0.089 0.000 1.004 30 L CA -0.855 53.968 54.840 -0.029 0.000 0.881 30 L CB 1.255 43.317 42.059 0.005 0.000 1.219 30 L HN 0.223 nan 8.230 nan 0.000 0.441 31 R N 2.093 122.479 120.500 -0.190 0.000 2.457 31 R HA 0.297 4.637 4.340 -0.000 0.000 0.335 31 R C -0.841 175.197 176.300 -0.437 0.000 1.003 31 R CA 0.660 56.460 56.100 -0.500 0.000 1.003 31 R CB 0.053 30.037 30.300 -0.527 0.000 0.950 31 R HN 0.516 nan 8.270 nan 0.000 0.428 32 T N 4.059 118.428 114.554 -0.310 0.000 2.956 32 T HA 0.246 4.596 4.350 -0.000 0.000 0.312 32 T C 0.018 174.617 174.700 -0.168 0.000 1.151 32 T CA -0.691 61.332 62.100 -0.129 0.000 1.024 32 T CB 0.829 69.746 68.868 0.081 0.000 1.140 32 T HN 0.614 nan 8.240 nan 0.000 0.473 33 W N 1.085 122.507 121.300 0.203 0.000 3.127 33 W HA 0.110 4.770 4.660 -0.000 0.000 0.344 33 W C 1.440 178.014 176.519 0.091 0.000 1.151 33 W CA -0.407 56.988 57.345 0.083 0.000 1.765 33 W CB 0.092 29.565 29.460 0.022 0.000 1.085 33 W HN 0.745 nan 8.180 nan 0.000 0.596 34 S N 1.398 117.307 115.700 0.348 0.000 3.033 34 S HA -0.034 4.436 4.470 -0.000 0.000 0.258 34 S C 1.508 176.213 174.600 0.176 0.000 1.207 34 S CA -0.288 58.067 58.200 0.258 0.000 1.248 34 S CB -0.638 62.701 63.200 0.231 0.000 0.932 34 S HN 0.395 nan 8.310 nan 0.000 0.472 35 R N 1.957 122.549 120.500 0.153 0.000 2.170 35 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 35 R C 1.747 178.130 176.300 0.138 0.000 1.145 35 R CA 1.453 57.624 56.100 0.119 0.000 0.984 35 R CB -0.770 29.583 30.300 0.089 0.000 0.869 35 R HN 0.622 nan 8.270 nan 0.000 0.455 36 R N 0.981 121.575 120.500 0.157 0.000 2.340 36 R HA 0.216 4.556 4.340 -0.000 0.000 0.215 36 R C -0.424 176.007 176.300 0.219 0.000 1.017 36 R CA 0.091 56.296 56.100 0.174 0.000 1.111 36 R CB 0.238 30.647 30.300 0.182 0.000 1.049 36 R HN -0.035 nan 8.270 nan 0.000 0.490 37 S N 1.487 117.293 115.700 0.178 0.000 2.475 37 S HA 0.220 4.690 4.470 -0.000 0.000 0.298 37 S C 0.027 174.739 174.600 0.186 0.000 1.119 37 S CA -0.737 57.554 58.200 0.153 0.000 1.085 37 S CB 1.871 65.109 63.200 0.064 0.000 1.028 37 S HN 0.370 nan 8.310 nan 0.000 0.489 38 T N 1.366 116.049 114.554 0.215 0.000 2.856 38 T HA 0.435 4.785 4.350 -0.000 0.000 0.306 38 T C 0.372 175.212 174.700 0.233 0.000 1.062 38 T CA -0.462 61.749 62.100 0.185 0.000 1.083 38 T CB -0.092 68.823 68.868 0.079 0.000 0.984 38 T HN 0.429 nan 8.240 nan 0.000 0.542 39 I N 1.014 121.660 120.570 0.128 0.000 2.532 39 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 39 I C -0.367 175.756 176.117 0.010 0.000 1.014 39 I CA -0.692 60.692 61.300 0.139 0.000 1.340 39 I CB 0.591 38.620 38.000 0.048 0.000 1.422 39 I HN 0.483 nan 8.210 nan 0.000 0.528 40 F N 4.050 124.002 119.950 0.003 0.000 2.593 40 F HA 0.410 4.937 4.527 -0.000 0.000 0.320 40 F C -1.608 174.186 175.800 -0.010 0.000 1.060 40 F CA -1.872 56.127 58.000 -0.001 0.000 0.940 40 F CB 1.351 40.348 39.000 -0.005 0.000 1.268 40 F HN 0.288 nan 8.300 nan 0.000 0.475 41 P HA -0.104 nan 4.420 nan 0.000 0.230 41 P C 0.344 177.694 177.300 0.083 0.000 1.158 41 P CA 1.377 64.525 63.100 0.080 0.000 0.769 41 P CB -0.197 31.535 31.700 0.054 0.000 0.807 42 N N 0.684 119.457 118.700 0.120 0.000 2.354 42 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 42 N C 1.737 177.277 175.510 0.050 0.000 1.021 42 N CA 0.585 53.675 53.050 0.067 0.000 0.887 42 N CB -0.716 37.797 38.487 0.043 0.000 0.974 42 N HN 0.139 nan 8.380 nan 0.000 0.437 43 M N -0.298 119.345 119.600 0.072 0.000 2.431 43 M HA 0.328 4.808 4.480 -0.000 0.000 0.237 43 M C 0.185 176.511 176.300 0.043 0.000 1.130 43 M CA -0.615 54.718 55.300 0.055 0.000 1.002 43 M CB -0.110 32.530 32.600 0.067 0.000 1.524 43 M HN -0.001 nan 8.290 nan 0.000 0.482 44 I N 3.594 124.185 120.570 0.035 0.000 2.919 44 I HA 0.046 4.216 4.170 -0.000 0.000 0.299 44 I C 1.328 177.450 176.117 0.009 0.000 1.221 44 I CA 1.622 62.930 61.300 0.012 0.000 1.424 44 I CB 0.117 38.120 38.000 0.005 0.000 1.358 44 I HN 0.752 nan 8.210 nan 0.000 0.551 45 G N 6.133 114.940 108.800 0.011 0.000 2.321 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.287 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.287 45 G C 0.159 175.073 174.900 0.022 0.000 1.018 45 G CA 0.186 45.292 45.100 0.010 0.000 0.855 45 G HN 0.535 nan 8.290 nan 0.000 0.507 46 L N 0.149 121.422 121.223 0.082 0.000 2.399 46 L HA 0.532 4.872 4.340 -0.000 0.000 0.265 46 L C 0.927 177.959 176.870 0.271 0.000 1.089 46 L CA 0.185 55.086 54.840 0.101 0.000 0.802 46 L CB 1.112 43.215 42.059 0.072 0.000 1.180 46 L HN 0.119 nan 8.230 nan 0.000 0.454 47 T N 4.483 119.179 114.554 0.235 0.000 2.782 47 T HA 0.511 4.861 4.350 -0.000 0.000 0.298 47 T C 0.395 175.215 174.700 0.200 0.000 0.944 47 T CA -0.059 62.287 62.100 0.409 0.000 1.001 47 T CB -0.153 68.865 68.868 0.250 0.000 0.932 47 T HN 0.292 nan 8.240 nan 0.000 0.524 48 I N 1.037 121.666 120.570 0.098 0.000 3.436 48 I HA 0.903 5.073 4.170 -0.000 0.000 0.296 48 I C -0.111 175.950 176.117 -0.094 0.000 1.143 48 I CA -1.682 59.611 61.300 -0.011 0.000 1.009 48 I CB 1.708 39.697 38.000 -0.018 0.000 1.301 48 I HN 0.522 nan 8.210 nan 0.000 0.503 49 A N 1.134 123.919 122.820 -0.059 0.000 2.491 49 A HA 0.708 5.028 4.320 -0.000 0.000 0.293 49 A C -1.494 176.112 177.584 0.037 0.000 1.047 49 A CA -0.422 51.595 52.037 -0.033 0.000 0.735 49 A CB 1.330 20.321 19.000 -0.015 0.000 1.281 49 A HN 0.328 nan 8.150 nan 0.000 0.398 50 V N 3.699 123.563 119.914 -0.084 0.000 2.495 50 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 50 V C 0.203 176.011 176.094 -0.476 0.000 1.031 50 V CA -0.699 61.469 62.300 -0.219 0.000 0.871 50 V CB 1.632 33.400 31.823 -0.092 0.000 0.988 50 V HN 0.971 nan 8.190 nan 0.000 0.432 51 H N 5.429 123.920 119.070 -0.965 0.000 2.607 51 H HA 0.310 4.866 4.556 -0.000 0.000 0.367 51 H C -0.015 175.147 175.328 -0.278 0.000 1.181 51 H CA 0.232 55.788 56.048 -0.819 0.000 1.402 51 H CB 1.379 30.614 29.762 -0.878 0.000 1.474 51 H HN 0.836 nan 8.280 nan 0.000 0.596 52 N N 1.950 120.554 118.700 -0.159 0.000 2.577 52 N HA 0.103 4.843 4.740 -0.000 0.000 0.285 52 N C 0.883 176.438 175.510 0.074 0.000 1.658 52 N CA 0.265 53.322 53.050 0.011 0.000 0.865 52 N CB 0.434 38.883 38.487 -0.063 0.000 1.419 52 N HN 0.856 nan 8.380 nan 0.000 0.495 53 G N 2.030 111.028 108.800 0.331 0.000 2.900 53 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.223 53 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.223 53 G C 1.160 176.202 174.900 0.237 0.000 1.293 53 G CA 0.474 45.750 45.100 0.293 0.000 0.792 53 G HN 0.442 nan 8.290 nan 0.000 0.527 54 R N -0.623 119.861 120.500 -0.026 0.000 2.054 54 R HA 0.324 4.664 4.340 -0.000 0.000 0.223 54 R C 1.403 177.572 176.300 -0.219 0.000 1.176 54 R CA 1.454 57.514 56.100 -0.066 0.000 0.934 54 R CB -0.225 30.031 30.300 -0.074 0.000 0.828 54 R HN 0.472 nan 8.270 nan 0.000 0.441 55 Q N -1.312 118.195 119.800 -0.488 0.000 2.870 55 Q HA 0.289 4.629 4.340 -0.000 0.000 0.366 55 Q C -1.075 174.575 176.000 -0.584 0.000 0.738 55 Q CA -0.608 54.901 55.803 -0.492 0.000 0.870 55 Q CB 0.580 29.250 28.738 -0.114 0.000 1.237 55 Q HN 0.212 nan 8.270 nan 0.000 0.497 56 H N -0.427 118.447 119.070 -0.328 0.000 2.496 56 H HA 0.606 5.162 4.556 -0.000 0.000 0.342 56 H C -0.349 174.868 175.328 -0.185 0.000 1.170 56 H CA -0.429 55.469 56.048 -0.251 0.000 1.274 56 H CB 1.288 30.913 29.762 -0.230 0.000 1.538 56 H HN 0.275 nan 8.280 nan 0.000 0.542 57 V N 0.093 119.960 119.914 -0.078 0.000 2.656 57 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 57 V C -2.738 173.270 176.094 -0.144 0.000 1.051 57 V CA -2.635 59.605 62.300 -0.098 0.000 0.893 57 V CB 2.166 33.928 31.823 -0.102 0.000 0.999 57 V HN 0.659 nan 8.190 nan 0.000 0.426 58 P HA 0.219 nan 4.420 nan 0.000 0.269 58 P C -0.277 176.613 177.300 -0.684 0.000 1.263 58 P CA 0.255 63.129 63.100 -0.377 0.000 0.813 58 P CB 0.922 32.464 31.700 -0.263 0.000 0.868 59 V N 1.995 121.499 119.914 -0.684 0.000 2.581 59 V HA 0.696 4.816 4.120 -0.000 0.000 0.303 59 V C -0.756 174.894 176.094 -0.741 0.000 1.041 59 V CA -0.938 60.978 62.300 -0.639 0.000 0.907 59 V CB 1.484 33.139 31.823 -0.281 0.000 0.994 59 V HN 0.137 nan 8.190 nan 0.000 0.442 60 F N 2.119 122.010 119.950 -0.099 0.000 2.539 60 F HA 0.638 5.165 4.527 -0.000 0.000 0.328 60 F C 0.195 175.907 175.800 -0.147 0.000 1.148 60 F CA -1.130 56.812 58.000 -0.096 0.000 0.940 60 F CB 1.506 40.463 39.000 -0.072 0.000 1.194 60 F HN 0.427 nan 8.300 nan 0.000 0.438 61 V N 2.427 122.359 119.914 0.029 0.000 3.209 61 V HA 0.202 4.322 4.120 -0.000 0.000 0.305 61 V C 0.475 176.533 176.094 -0.059 0.000 1.127 61 V CA 0.492 62.750 62.300 -0.070 0.000 1.235 61 V CB 0.589 32.397 31.823 -0.026 0.000 0.987 61 V HN 0.934 nan 8.190 nan 0.000 0.499 62 T N 0.727 115.214 114.554 -0.112 0.000 2.804 62 T HA 0.215 4.565 4.350 -0.000 0.000 0.290 62 T C 0.747 175.399 174.700 -0.080 0.000 1.099 62 T CA -0.157 61.892 62.100 -0.084 0.000 1.011 62 T CB 1.555 70.363 68.868 -0.100 0.000 1.291 62 T HN 0.808 nan 8.240 nan 0.000 0.523 63 D N 0.762 121.127 120.400 -0.059 0.000 2.120 63 D HA -0.184 4.456 4.640 -0.000 0.000 0.191 63 D C 1.512 177.773 176.300 -0.065 0.000 0.994 63 D CA 2.221 56.192 54.000 -0.049 0.000 0.838 63 D CB 0.112 40.891 40.800 -0.034 0.000 0.976 63 D HN 0.601 nan 8.370 nan 0.000 0.447 64 E N 0.581 120.735 120.200 -0.076 0.000 2.285 64 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 64 E C 1.664 178.148 176.600 -0.194 0.000 0.997 64 E CA 0.121 56.464 56.400 -0.096 0.000 0.845 64 E CB -0.959 28.703 29.700 -0.064 0.000 0.782 64 E HN 0.329 nan 8.360 nan 0.000 0.491 65 M N 2.297 121.766 119.600 -0.218 0.000 3.698 65 M HA 0.047 4.527 4.480 -0.000 0.000 0.183 65 M C -0.056 176.109 176.300 -0.224 0.000 1.633 65 M CA 0.182 55.287 55.300 -0.326 0.000 1.740 65 M CB -0.214 32.145 32.600 -0.402 0.000 1.191 65 M HN 0.176 nan 8.290 nan 0.000 0.535 66 V N -1.750 118.061 119.914 -0.171 0.000 3.054 66 V HA 0.372 4.492 4.120 -0.000 0.000 0.227 66 V C 1.696 177.759 176.094 -0.051 0.000 1.252 66 V CA 0.843 63.083 62.300 -0.101 0.000 1.279 66 V CB -1.077 30.682 31.823 -0.107 0.000 1.118 66 V HN 0.476 nan 8.190 nan 0.000 0.504 67 G N 0.370 109.179 108.800 0.016 0.000 3.028 67 G HA2 0.091 4.051 3.960 -0.000 0.000 0.205 67 G HA3 0.091 4.051 3.960 -0.000 0.000 0.205 67 G C 0.447 175.533 174.900 0.310 0.000 1.182 67 G CA 0.178 45.339 45.100 0.102 0.000 0.860 67 G HN 0.722 nan 8.290 nan 0.000 0.507 68 H N -0.484 118.639 119.070 0.089 0.000 2.651 68 H HA 0.380 4.936 4.556 -0.000 0.000 0.353 68 H C -0.279 175.165 175.328 0.193 0.000 1.178 68 H CA -1.166 54.984 56.048 0.171 0.000 1.224 68 H CB 1.549 31.548 29.762 0.394 0.000 1.702 68 H HN -0.124 nan 8.280 nan 0.000 0.550 69 K N 1.569 122.135 120.400 0.277 0.000 2.174 69 K HA 0.065 4.385 4.320 -0.000 0.000 0.275 69 K C 0.720 177.511 176.600 0.319 0.000 1.015 69 K CA -0.464 55.956 56.287 0.222 0.000 0.933 69 K CB 1.734 34.308 32.500 0.123 0.000 1.025 69 K HN 0.350 nan 8.250 nan 0.000 0.463 70 L N 2.339 123.720 121.223 0.263 0.000 2.349 70 L HA -0.108 4.232 4.340 -0.000 0.000 0.220 70 L C 1.805 178.819 176.870 0.240 0.000 1.130 70 L CA 1.703 56.699 54.840 0.260 0.000 0.791 70 L CB -0.435 41.711 42.059 0.144 0.000 0.918 70 L HN 0.931 nan 8.230 nan 0.000 0.444 71 G N -1.006 107.894 108.800 0.166 0.000 2.494 71 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 71 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 71 G C 1.200 176.119 174.900 0.031 0.000 1.140 71 G CA 0.430 45.586 45.100 0.092 0.000 0.801 71 G HN 0.632 nan 8.290 nan 0.000 0.536 72 E N -0.324 119.845 120.200 -0.051 0.000 2.505 72 E HA 0.118 4.468 4.350 -0.000 0.000 0.197 72 E C 0.519 176.824 176.600 -0.492 0.000 1.111 72 E CA 0.087 56.319 56.400 -0.281 0.000 0.887 72 E CB -0.290 29.165 29.700 -0.407 0.000 0.913 72 E HN 0.496 nan 8.360 nan 0.000 0.517 73 F N 0.601 120.565 119.950 0.024 0.000 2.746 73 F HA 0.402 4.929 4.527 -0.000 0.000 0.320 73 F C 0.505 176.294 175.800 -0.019 0.000 1.097 73 F CA -0.491 57.515 58.000 0.011 0.000 1.195 73 F CB 1.358 40.362 39.000 0.008 0.000 1.056 73 F HN 0.053 nan 8.300 nan 0.000 0.562 74 A N 2.348 125.226 122.820 0.098 0.000 2.483 74 A HA 0.541 4.861 4.320 -0.000 0.000 0.308 74 A C -2.516 175.072 177.584 0.006 0.000 1.291 74 A CA -1.461 50.597 52.037 0.035 0.000 0.774 74 A CB -0.076 18.927 19.000 0.006 0.000 1.134 74 A HN -0.091 nan 8.150 nan 0.000 0.471 75 P HA 0.147 nan 4.420 nan 0.000 0.266 75 P C 0.302 177.601 177.300 -0.001 0.000 1.195 75 P CA 0.350 63.450 63.100 0.001 0.000 0.768 75 P CB 1.296 33.003 31.700 0.011 0.000 0.838 76 T N 1.332 115.889 114.554 0.005 0.000 3.156 76 T HA 0.054 4.404 4.350 -0.000 0.000 0.236 76 T C 0.729 175.440 174.700 0.019 0.000 0.978 76 T CA 0.083 62.189 62.100 0.011 0.000 1.240 76 T CB -0.146 68.734 68.868 0.020 0.000 0.951 76 T HN 0.518 nan 8.240 nan 0.000 0.420 77 R N 2.556 123.070 120.500 0.023 0.000 2.537 77 R HA 0.372 4.712 4.340 -0.000 0.000 0.280 77 R C -0.881 175.454 176.300 0.058 0.000 1.058 77 R CA 0.105 56.227 56.100 0.036 0.000 1.057 77 R CB -0.367 29.950 30.300 0.027 0.000 0.973 77 R HN 0.011 nan 8.270 nan 0.000 0.438 78 T N 3.403 117.996 114.554 0.065 0.000 2.744 78 T HA 0.129 4.479 4.350 -0.000 0.000 0.291 78 T C -1.202 173.581 174.700 0.139 0.000 0.957 78 T CA -0.332 61.813 62.100 0.075 0.000 1.002 78 T CB 0.301 69.194 68.868 0.042 0.000 0.919 78 T HN 0.556 nan 8.240 nan 0.000 0.468 79 Y N 5.495 125.794 120.300 -0.002 0.000 2.447 79 Y HA 0.489 5.039 4.550 -0.000 0.000 0.325 79 Y C 0.346 176.245 175.900 -0.001 0.000 0.976 79 Y CA -1.221 56.878 58.100 -0.002 0.000 1.280 79 Y CB 0.100 38.558 38.460 -0.003 0.000 1.104 79 Y HN 0.740 nan 8.280 nan 0.000 0.486 80 R N 0.000 120.331 120.500 -0.282 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.895 56.100 -0.341 0.000 0.921 80 R CB 0.000 29.912 30.300 -0.647 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535