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 1yqf_1_B DATA FIRST_RESID 14 DATA SEQUENCE ASDAALADAT RRELEEEMGR SDKPEQPTPP AGWQVVRKPG TCTFDLTKSF DATA SEQUENCE EGEDLVVRYS TNQDSXXXXX HNIFVYITQK NGQTMQADLS IEEGELVLNN DATA SEQUENCE IRFYDEAALA KDTGAEAEAK RNELYTGPLV HELDYDLLNC VMTYLEKRGV DATA SEQUENCE DEKLGEFVVL YSFWAEQQDY EAWLTTMNKF AS 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.551 177.584 -0.055 0.000 1.274 14 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 14 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 15 S N -0.542 115.130 115.700 -0.047 0.000 3.081 15 S HA 0.661 5.136 4.470 0.010 0.000 0.316 15 S C -1.727 172.862 174.600 -0.018 0.000 1.089 15 S CA -0.264 57.912 58.200 -0.041 0.000 0.897 15 S CB 1.286 64.451 63.200 -0.058 0.000 1.358 15 S HN 0.423 nan 8.310 nan 0.000 0.678 16 D N -0.031 120.365 120.400 -0.007 0.000 2.542 16 D HA 0.659 5.305 4.640 0.010 0.000 0.252 16 D C 0.382 176.680 176.300 -0.004 0.000 1.222 16 D CA -0.457 53.542 54.000 -0.002 0.000 0.895 16 D CB 1.472 42.277 40.800 0.008 0.000 1.207 16 D HN 0.470 nan 8.370 nan 0.000 0.558 17 A N 3.342 126.158 122.820 -0.007 0.000 1.933 17 A HA -0.024 4.302 4.320 0.010 0.000 0.218 17 A C 2.072 179.652 177.584 -0.006 0.000 1.175 17 A CA 1.890 53.922 52.037 -0.008 0.000 0.628 17 A CB -0.471 18.524 19.000 -0.009 0.000 0.814 17 A HN 0.609 nan 8.150 nan 0.000 0.444 18 A N -0.664 122.154 122.820 -0.003 0.000 1.933 18 A HA -0.047 4.279 4.320 0.010 0.000 0.218 18 A C 2.098 179.681 177.584 -0.002 0.000 1.175 18 A CA 1.758 53.794 52.037 -0.001 0.000 0.628 18 A CB -0.490 18.512 19.000 0.003 0.000 0.814 18 A HN 0.670 nan 8.150 nan 0.000 0.444 19 L N -0.703 120.518 121.223 -0.003 0.000 2.179 19 L HA 0.142 4.488 4.340 0.010 0.000 0.208 19 L C 2.590 179.447 176.870 -0.021 0.000 1.096 19 L CA 1.716 56.550 54.840 -0.010 0.000 0.779 19 L CB -0.685 41.370 42.059 -0.008 0.000 0.922 19 L HN 0.315 nan 8.230 nan 0.000 0.443 20 A N -0.649 122.161 122.820 -0.017 0.000 1.902 20 A HA -0.208 4.117 4.320 0.010 0.000 0.217 20 A C 1.943 179.514 177.584 -0.022 0.000 1.181 20 A CA 1.974 53.997 52.037 -0.022 0.000 0.623 20 A CB -0.700 18.289 19.000 -0.019 0.000 0.818 20 A HN 0.488 nan 8.150 nan 0.000 0.443 21 D N -0.176 120.215 120.400 -0.014 0.000 2.123 21 D HA 0.057 4.703 4.640 0.010 0.000 0.200 21 D C 2.241 178.537 176.300 -0.007 0.000 0.976 21 D CA 1.436 55.431 54.000 -0.009 0.000 0.831 21 D CB -0.433 40.364 40.800 -0.005 0.000 0.974 21 D HN 0.398 nan 8.370 nan 0.000 0.469 22 A N 0.532 123.350 122.820 -0.004 0.000 1.898 22 A HA -0.147 4.179 4.320 0.010 0.000 0.216 22 A C 2.310 179.894 177.584 0.001 0.000 1.181 22 A CA 2.447 54.487 52.037 0.005 0.000 0.620 22 A CB -1.040 17.967 19.000 0.012 0.000 0.819 22 A HN 0.377 nan 8.150 nan 0.000 0.442 23 T N -2.131 112.410 114.554 -0.023 0.000 2.867 23 T HA -0.123 4.232 4.350 0.010 0.000 0.268 23 T C 1.966 176.641 174.700 -0.042 0.000 1.057 23 T CA 1.222 63.294 62.100 -0.048 0.000 1.136 23 T CB -0.284 68.523 68.868 -0.102 0.000 0.874 23 T HN 0.509 nan 8.240 nan 0.000 0.466 24 R N 1.123 121.604 120.500 -0.031 0.000 2.066 24 R HA 0.029 4.375 4.340 0.010 0.000 0.232 24 R C 2.808 179.101 176.300 -0.012 0.000 1.131 24 R CA 1.207 57.293 56.100 -0.024 0.000 0.955 24 R CB -0.243 30.045 30.300 -0.019 0.000 0.851 24 R HN 0.402 nan 8.270 nan 0.000 0.432 25 R N 0.376 120.874 120.500 -0.003 0.000 2.091 25 R HA -0.135 4.211 4.340 0.010 0.000 0.238 25 R C 1.850 178.159 176.300 0.015 0.000 1.136 25 R CA 1.778 57.882 56.100 0.007 0.000 0.959 25 R CB -0.028 30.279 30.300 0.012 0.000 0.856 25 R HN 0.241 nan 8.270 nan 0.000 0.437 26 E N 0.596 120.807 120.200 0.018 0.000 2.106 26 E HA -0.185 4.171 4.350 0.010 0.000 0.192 26 E C 2.073 178.682 176.600 0.014 0.000 0.984 26 E CA 0.903 57.325 56.400 0.037 0.000 0.806 26 E CB -0.153 29.581 29.700 0.057 0.000 0.750 26 E HN 0.408 nan 8.360 nan 0.000 0.458 27 L N 0.940 122.152 121.223 -0.019 0.000 2.093 27 L HA -0.180 4.165 4.340 0.010 0.000 0.208 27 L C 2.246 179.112 176.870 -0.007 0.000 1.085 27 L CA 1.148 55.969 54.840 -0.032 0.000 0.755 27 L CB -0.118 41.914 42.059 -0.045 0.000 0.904 27 L HN 0.106 nan 8.230 nan 0.000 0.435 28 E N -0.425 119.775 120.200 0.000 0.000 2.110 28 E HA -0.239 4.117 4.350 0.010 0.000 0.193 28 E C 1.980 178.590 176.600 0.015 0.000 0.988 28 E CA 1.162 57.566 56.400 0.007 0.000 0.804 28 E CB -0.013 29.691 29.700 0.006 0.000 0.745 28 E HN 0.543 nan 8.360 nan 0.000 0.458 29 E N 0.464 120.678 120.200 0.024 0.000 2.152 29 E HA -0.139 4.217 4.350 0.010 0.000 0.192 29 E C 1.942 178.566 176.600 0.040 0.000 0.983 29 E CA 0.568 56.987 56.400 0.032 0.000 0.818 29 E CB 0.162 29.887 29.700 0.042 0.000 0.758 29 E HN 0.178 nan 8.360 nan 0.000 0.467 30 E N 0.169 120.398 120.200 0.047 0.000 2.112 30 E HA -0.070 4.286 4.350 0.010 0.000 0.190 30 E C 1.844 178.466 176.600 0.036 0.000 0.979 30 E CA 0.744 57.178 56.400 0.057 0.000 0.814 30 E CB 0.040 29.784 29.700 0.073 0.000 0.762 30 E HN 0.255 nan 8.360 nan 0.000 0.460 31 M N -0.446 119.168 119.600 0.023 0.000 2.562 31 M HA 0.078 4.564 4.480 0.010 0.000 0.257 31 M C 1.822 178.135 176.300 0.021 0.000 1.099 31 M CA 0.636 55.948 55.300 0.020 0.000 1.099 31 M CB -0.691 31.916 32.600 0.012 0.000 1.427 31 M HN 0.019 nan 8.290 nan 0.000 0.489 32 G N -0.107 108.705 108.800 0.021 0.000 3.088 32 G HA2 0.082 4.048 3.960 0.010 0.000 0.217 32 G HA3 0.082 4.048 3.960 0.010 0.000 0.217 32 G C 0.782 175.693 174.900 0.018 0.000 1.159 32 G CA -0.372 44.739 45.100 0.018 0.000 0.760 32 G HN 0.297 nan 8.290 nan 0.000 0.550 33 R N 0.597 121.110 120.500 0.021 0.000 2.694 33 R HA 0.311 4.657 4.340 0.010 0.000 0.268 33 R C 0.842 177.152 176.300 0.018 0.000 1.061 33 R CA 0.631 56.742 56.100 0.018 0.000 1.133 33 R CB 0.734 31.046 30.300 0.019 0.000 1.020 33 R HN 0.224 nan 8.270 nan 0.000 0.475 34 S N -0.821 114.886 115.700 0.013 0.000 2.730 34 S HA 0.023 4.499 4.470 0.010 0.000 0.244 34 S C 0.098 174.703 174.600 0.009 0.000 1.022 34 S CA -0.469 57.739 58.200 0.013 0.000 1.014 34 S CB 0.239 63.445 63.200 0.010 0.000 0.963 34 S HN 0.777 nan 8.310 nan 0.000 0.540 35 D N 0.655 121.057 120.400 0.003 0.000 2.571 35 D HA 0.193 4.838 4.640 0.010 0.000 0.239 35 D C -0.200 176.094 176.300 -0.009 0.000 1.267 35 D CA -0.382 53.614 54.000 -0.007 0.000 0.823 35 D CB 0.102 40.891 40.800 -0.019 0.000 1.056 35 D HN 0.203 nan 8.370 nan 0.000 0.494 36 K N 2.117 122.524 120.400 0.011 0.000 2.237 36 K HA 0.286 4.612 4.320 0.010 0.000 0.270 36 K C -2.101 174.526 176.600 0.045 0.000 1.015 36 K CA -1.221 55.080 56.287 0.023 0.000 0.949 36 K CB 0.508 33.034 32.500 0.044 0.000 0.976 36 K HN 0.088 nan 8.250 nan 0.000 0.472 37 P HA 0.020 nan 4.420 nan 0.000 0.271 37 P C -1.117 176.315 177.300 0.219 0.000 1.216 37 P CA 0.022 63.188 63.100 0.109 0.000 0.771 37 P CB 0.691 32.468 31.700 0.128 0.000 0.864 38 E N 1.210 121.487 120.200 0.129 0.000 2.248 38 E HA 0.207 4.562 4.350 0.010 0.000 0.272 38 E C -0.046 176.475 176.600 -0.133 0.000 1.008 38 E CA -0.905 55.534 56.400 0.064 0.000 0.856 38 E CB 0.953 30.660 29.700 0.011 0.000 1.120 38 E HN 0.431 nan 8.360 nan 0.000 0.397 39 Q N 3.543 123.027 119.800 -0.527 0.000 2.263 39 Q HA 0.085 4.431 4.340 0.010 0.000 0.270 39 Q C -1.958 173.826 176.000 -0.360 0.000 1.104 39 Q CA -1.494 53.728 55.803 -0.968 0.000 0.909 39 Q CB 0.376 28.242 28.738 -1.454 0.000 1.214 39 Q HN 0.278 nan 8.270 nan 0.000 0.400 40 P HA 0.124 nan 4.420 nan 0.000 0.276 40 P C -1.014 176.414 177.300 0.214 0.000 1.252 40 P CA -0.335 62.784 63.100 0.030 0.000 0.802 40 P CB 0.979 32.706 31.700 0.046 0.000 1.035 41 T N -1.526 113.157 114.554 0.214 0.000 2.867 41 T HA 0.507 4.862 4.350 0.010 0.000 0.282 41 T C -2.249 172.512 174.700 0.102 0.000 1.000 41 T CA -1.979 60.227 62.100 0.177 0.000 1.042 41 T CB 0.765 69.671 68.868 0.062 0.000 0.973 41 T HN 0.304 nan 8.240 nan 0.000 0.465 42 P HA 0.364 nan 4.420 nan 0.000 0.274 42 P C -2.614 174.516 177.300 -0.284 0.000 1.237 42 P CA -1.446 61.150 63.100 -0.840 0.000 0.793 42 P CB -0.600 30.558 31.700 -0.902 0.000 0.977 43 P HA 0.083 nan 4.420 nan 0.000 0.269 43 P C -0.214 177.152 177.300 0.110 0.000 1.217 43 P CA 0.011 63.137 63.100 0.043 0.000 0.783 43 P CB 0.029 31.821 31.700 0.154 0.000 0.898 44 A N 1.468 124.316 122.820 0.046 0.000 2.555 44 A HA 0.387 4.713 4.320 0.010 0.000 0.233 44 A C 1.624 179.149 177.584 -0.097 0.000 1.060 44 A CA 0.885 52.913 52.037 -0.015 0.000 0.759 44 A CB -1.336 17.648 19.000 -0.027 0.000 0.995 44 A HN 0.879 nan 8.150 nan 0.000 0.506 45 G N 0.744 109.477 108.800 -0.112 0.000 2.498 45 G HA2 -0.301 3.664 3.960 0.010 0.000 0.229 45 G HA3 -0.301 3.664 3.960 0.010 0.000 0.229 45 G C 0.209 174.996 174.900 -0.189 0.000 1.156 45 G CA 0.358 45.335 45.100 -0.206 0.000 0.680 45 G HN 0.934 nan 8.290 nan 0.000 0.512 46 W N 2.635 123.889 121.300 -0.077 0.000 2.381 46 W HA 0.560 5.225 4.660 0.009 0.000 0.321 46 W C 0.696 177.161 176.519 -0.089 0.000 1.407 46 W CA -0.361 56.928 57.345 -0.093 0.000 1.274 46 W CB 0.559 29.915 29.460 -0.173 0.000 1.310 46 W HN 0.049 nan 8.180 nan 0.000 0.551 47 Q N 2.974 122.895 119.800 0.202 0.000 2.340 47 Q HA 0.243 4.589 4.340 0.010 0.000 0.259 47 Q C -0.561 175.523 176.000 0.140 0.000 0.964 47 Q CA -0.538 55.340 55.803 0.124 0.000 0.900 47 Q CB 1.695 30.489 28.738 0.092 0.000 1.228 47 Q HN 0.262 nan 8.270 nan 0.000 0.449 48 V N 3.353 123.333 119.914 0.110 0.000 2.461 48 V HA 0.374 4.500 4.120 0.010 0.000 0.275 48 V C 0.069 176.267 176.094 0.173 0.000 1.047 48 V CA -0.440 61.944 62.300 0.140 0.000 0.955 48 V CB 1.424 33.313 31.823 0.110 0.000 0.988 48 V HN 0.475 nan 8.190 nan 0.000 0.471 49 V N 7.054 127.073 119.914 0.175 0.000 2.653 49 V HA 0.552 4.677 4.120 0.010 0.000 0.298 49 V C -0.135 175.955 176.094 -0.007 0.000 1.097 49 V CA -0.858 61.507 62.300 0.108 0.000 0.908 49 V CB 1.981 33.842 31.823 0.064 0.000 1.024 49 V HN 1.056 nan 8.190 nan 0.000 0.435 50 R N 4.418 124.836 120.500 -0.137 0.000 2.531 50 R HA 0.490 4.835 4.340 0.010 0.000 0.273 50 R C -0.153 175.970 176.300 -0.295 0.000 1.070 50 R CA -0.561 55.211 56.100 -0.547 0.000 1.112 50 R CB 0.765 30.547 30.300 -0.863 0.000 1.049 50 R HN 0.640 nan 8.270 nan 0.000 0.508 51 K N 2.797 123.009 120.400 -0.314 0.000 2.349 51 K HA 0.165 4.491 4.320 0.010 0.000 0.289 51 K C -2.084 174.425 176.600 -0.151 0.000 1.064 51 K CA -1.991 54.188 56.287 -0.180 0.000 0.947 51 K CB 0.536 32.941 32.500 -0.158 0.000 1.007 51 K HN 0.411 nan 8.250 nan 0.000 0.478 52 P HA -0.118 nan 4.420 nan 0.000 0.252 52 P C 0.136 177.404 177.300 -0.054 0.000 1.147 52 P CA 1.316 64.379 63.100 -0.061 0.000 0.779 52 P CB 0.231 31.909 31.700 -0.037 0.000 0.733 53 G N 1.763 110.536 108.800 -0.046 0.000 2.137 53 G HA2 -0.185 3.781 3.960 0.010 0.000 0.237 53 G HA3 -0.185 3.781 3.960 0.010 0.000 0.237 53 G C 0.253 175.133 174.900 -0.032 0.000 1.002 53 G CA 0.207 45.292 45.100 -0.025 0.000 0.702 53 G HN 0.805 nan 8.290 nan 0.000 0.515 54 T N -4.196 110.315 114.554 -0.072 0.000 2.858 54 T HA 0.554 4.910 4.350 0.010 0.000 0.285 54 T C 0.732 175.386 174.700 -0.077 0.000 1.052 54 T CA 0.054 62.112 62.100 -0.069 0.000 1.009 54 T CB 1.943 70.755 68.868 -0.094 0.000 1.241 54 T HN 0.471 nan 8.240 nan 0.000 0.542 55 C N 1.344 120.637 119.300 -0.012 0.000 2.688 55 C HA 0.430 4.896 4.460 0.010 0.000 0.297 55 C C 0.819 175.877 174.990 0.113 0.000 1.308 55 C CA -0.291 58.800 59.018 0.123 0.000 1.726 55 C CB -1.760 26.070 27.740 0.149 0.000 1.982 55 C HN 0.877 nan 8.230 nan 0.000 0.604 56 T N 1.454 115.933 114.554 -0.126 0.000 2.799 56 T HA 0.546 4.901 4.350 0.010 0.000 0.286 56 T C -0.735 173.722 174.700 -0.405 0.000 0.973 56 T CA 0.348 62.364 62.100 -0.140 0.000 1.035 56 T CB 0.625 69.421 68.868 -0.119 0.000 0.932 56 T HN 0.133 nan 8.240 nan 0.000 0.469 57 F N 1.758 121.482 119.950 -0.378 0.000 2.540 57 F HA 0.436 4.969 4.527 0.009 0.000 0.317 57 F C 0.028 175.615 175.800 -0.355 0.000 1.104 57 F CA -1.097 56.644 58.000 -0.431 0.000 0.913 57 F CB 1.899 40.473 39.000 -0.710 0.000 1.170 57 F HN 0.365 nan 8.300 nan 0.000 0.450 58 D N 3.197 123.613 120.400 0.028 0.000 2.391 58 D HA 0.428 5.074 4.640 0.010 0.000 0.245 58 D C -1.033 175.367 176.300 0.167 0.000 1.069 58 D CA -0.331 53.731 54.000 0.102 0.000 0.831 58 D CB 2.251 43.097 40.800 0.076 0.000 1.204 58 D HN 0.134 nan 8.370 nan 0.000 0.503 59 L N 2.670 124.006 121.223 0.188 0.000 2.272 59 L HA 0.315 4.661 4.340 0.010 0.000 0.284 59 L C 0.772 177.891 176.870 0.415 0.000 1.045 59 L CA -0.435 54.519 54.840 0.190 0.000 0.842 59 L CB 0.546 42.526 42.059 -0.131 0.000 1.224 59 L HN 0.343 nan 8.230 nan 0.000 0.430 60 T N 0.717 115.516 114.554 0.409 0.000 2.940 60 T HA 0.941 5.297 4.350 0.010 0.000 0.288 60 T C -0.451 174.395 174.700 0.244 0.000 1.033 60 T CA -0.831 61.483 62.100 0.356 0.000 1.033 60 T CB 2.544 71.525 68.868 0.188 0.000 1.079 60 T HN 0.602 nan 8.240 nan 0.000 0.496 61 K N -0.174 120.269 120.400 0.071 0.000 2.818 61 K HA 0.443 4.769 4.320 0.010 0.000 0.287 61 K C -1.592 174.952 176.600 -0.095 0.000 1.061 61 K CA -0.858 55.347 56.287 -0.136 0.000 0.858 61 K CB 0.763 32.958 32.500 -0.508 0.000 1.456 61 K HN 0.514 nan 8.250 nan 0.000 0.364 62 S N 0.814 116.467 115.700 -0.079 0.000 2.617 62 S HA 0.687 5.163 4.470 0.010 0.000 0.283 62 S C -1.421 173.192 174.600 0.022 0.000 1.189 62 S CA -0.609 57.583 58.200 -0.014 0.000 1.036 62 S CB 0.432 63.620 63.200 -0.020 0.000 1.014 62 S HN 0.458 nan 8.310 nan 0.000 0.522 63 F N 1.710 121.597 119.950 -0.104 0.000 2.941 63 F HA 0.325 4.857 4.527 0.010 0.000 0.359 63 F C -0.037 175.725 175.800 -0.063 0.000 1.231 63 F CA -0.503 57.432 58.000 -0.109 0.000 1.089 63 F CB 0.393 39.315 39.000 -0.129 0.000 1.407 63 F HN 0.814 nan 8.300 nan 0.000 0.538 64 E N 4.065 123.968 120.200 -0.495 0.000 2.360 64 E HA -0.235 4.121 4.350 0.010 0.000 0.238 64 E C 1.123 177.645 176.600 -0.130 0.000 1.186 64 E CA 1.142 57.316 56.400 -0.377 0.000 0.719 64 E CB -1.167 28.196 29.700 -0.562 0.000 1.236 64 E HN 1.309 nan 8.360 nan 0.000 0.386 65 G N -0.448 108.312 108.800 -0.068 0.000 2.234 65 G HA2 -0.322 3.643 3.960 0.010 0.000 0.235 65 G HA3 -0.322 3.643 3.960 0.010 0.000 0.235 65 G C 0.047 174.974 174.900 0.044 0.000 0.997 65 G CA 0.296 45.392 45.100 -0.008 0.000 0.623 65 G HN 0.358 nan 8.290 nan 0.000 0.514 66 E N 1.242 121.496 120.200 0.089 0.000 2.301 66 E HA 0.473 4.828 4.350 0.010 0.000 0.275 66 E C -1.068 175.606 176.600 0.124 0.000 1.030 66 E CA -0.590 55.893 56.400 0.138 0.000 0.852 66 E CB 0.860 30.688 29.700 0.213 0.000 1.060 66 E HN 0.173 nan 8.360 nan 0.000 0.401 67 D N 2.766 123.239 120.400 0.121 0.000 2.317 67 D HA 0.238 4.884 4.640 0.010 0.000 0.234 67 D C -0.491 175.903 176.300 0.157 0.000 1.112 67 D CA -0.164 53.904 54.000 0.113 0.000 0.840 67 D CB 0.699 41.554 40.800 0.091 0.000 1.078 67 D HN 0.203 nan 8.370 nan 0.000 0.486 68 L N 1.449 122.774 121.223 0.169 0.000 2.334 68 L HA 0.669 5.015 4.340 0.010 0.000 0.275 68 L C -0.267 176.801 176.870 0.331 0.000 1.036 68 L CA -1.041 53.952 54.840 0.254 0.000 0.807 68 L CB 1.741 43.956 42.059 0.259 0.000 1.231 68 L HN -0.017 nan 8.230 nan 0.000 0.438 69 V N 2.785 122.920 119.914 0.369 0.000 2.624 69 V HA 0.203 4.329 4.120 0.010 0.000 0.294 69 V C -0.439 175.849 176.094 0.323 0.000 1.077 69 V CA -0.533 61.982 62.300 0.358 0.000 0.905 69 V CB 2.086 34.105 31.823 0.326 0.000 1.025 69 V HN 0.418 nan 8.190 nan 0.000 0.440 70 V N 5.285 125.313 119.914 0.190 0.000 2.333 70 V HA 0.502 4.628 4.120 0.010 0.000 0.274 70 V C 0.295 176.521 176.094 0.220 0.000 1.028 70 V CA -0.428 61.922 62.300 0.084 0.000 0.851 70 V CB 1.295 33.002 31.823 -0.195 0.000 1.000 70 V HN 0.843 nan 8.190 nan 0.000 0.456 71 R N 4.914 125.593 120.500 0.299 0.000 2.460 71 R HA 0.663 5.009 4.340 0.010 0.000 0.303 71 R C -1.479 175.079 176.300 0.430 0.000 0.968 71 R CA -0.496 55.803 56.100 0.331 0.000 0.889 71 R CB 1.432 31.963 30.300 0.385 0.000 1.123 71 R HN 0.751 nan 8.270 nan 0.000 0.455 72 Y N -0.392 120.052 120.300 0.240 0.000 2.552 72 Y HA 0.471 5.026 4.550 0.009 0.000 0.337 72 Y C -1.135 174.918 175.900 0.256 0.000 1.094 72 Y CA -1.130 57.103 58.100 0.221 0.000 1.028 72 Y CB 1.339 39.867 38.460 0.113 0.000 1.321 72 Y HN 0.459 nan 8.280 nan 0.000 0.456 73 S N 0.434 116.299 115.700 0.276 0.000 2.617 73 S HA 0.333 4.809 4.470 0.010 0.000 0.283 73 S C 0.453 175.233 174.600 0.300 0.000 1.189 73 S CA 0.028 58.357 58.200 0.214 0.000 1.036 73 S CB 1.305 64.601 63.200 0.159 0.000 1.014 73 S HN 0.952 nan 8.310 nan 0.000 0.522 74 T N 3.277 118.005 114.554 0.290 0.000 3.186 74 T HA 0.245 4.601 4.350 0.010 0.000 0.257 74 T C 0.161 174.940 174.700 0.131 0.000 1.029 74 T CA -0.341 61.903 62.100 0.239 0.000 0.916 74 T CB -0.790 68.224 68.868 0.243 0.000 1.041 74 T HN 0.501 nan 8.240 nan 0.000 0.562 75 N N 2.322 121.085 118.700 0.105 0.000 2.487 75 N HA 0.265 5.011 4.740 0.010 0.000 0.292 75 N C -0.428 175.085 175.510 0.006 0.000 1.108 75 N CA -0.365 52.712 53.050 0.044 0.000 0.956 75 N CB 1.520 40.032 38.487 0.041 0.000 1.176 75 N HN 0.535 nan 8.380 nan 0.000 0.484 76 Q N 0.565 120.347 119.800 -0.031 0.000 2.226 76 Q HA 0.369 4.714 4.340 0.010 0.000 0.256 76 Q C -1.034 174.930 176.000 -0.059 0.000 0.962 76 Q CA -0.733 55.032 55.803 -0.063 0.000 0.887 76 Q CB 2.003 30.695 28.738 -0.076 0.000 1.282 76 Q HN 0.444 nan 8.270 nan 0.000 0.449 77 D N 1.018 121.379 120.400 -0.066 0.000 2.198 77 D HA 0.264 4.909 4.640 0.010 0.000 0.247 77 D C -0.535 175.732 176.300 -0.055 0.000 1.010 77 D CA -0.335 53.635 54.000 -0.051 0.000 0.880 77 D CB 2.043 42.818 40.800 -0.043 0.000 1.209 77 D HN 0.556 nan 8.370 nan 0.000 0.451 85 N N 2.270 120.950 118.700 -0.033 0.000 2.272 85 N HA 0.644 5.390 4.740 0.010 0.000 0.305 85 N C -0.160 175.227 175.510 -0.205 0.000 1.103 85 N CA -0.685 52.264 53.050 -0.168 0.000 0.791 85 N CB 2.412 40.758 38.487 -0.234 0.000 1.356 85 N HN 0.531 nan 8.380 nan 0.000 0.486 86 I N -2.578 117.770 120.570 -0.370 0.000 2.828 86 I HA 0.684 4.860 4.170 0.010 0.000 0.302 86 I C -1.392 174.367 176.117 -0.597 0.000 1.101 86 I CA -0.896 60.231 61.300 -0.287 0.000 1.031 86 I CB 1.887 39.801 38.000 -0.144 0.000 1.231 86 I HN 0.220 nan 8.210 nan 0.000 0.427 87 F N 3.755 123.661 119.950 -0.074 0.000 2.445 87 F HA 0.554 5.087 4.527 0.009 0.000 0.348 87 F C -0.338 175.214 175.800 -0.413 0.000 1.125 87 F CA -0.927 56.914 58.000 -0.264 0.000 0.983 87 F CB 2.049 40.896 39.000 -0.255 0.000 1.198 87 F HN 0.121 nan 8.300 nan 0.000 0.436 88 V N 4.414 124.161 119.914 -0.278 0.000 2.333 88 V HA 0.273 4.399 4.120 0.010 0.000 0.274 88 V C -0.779 175.169 176.094 -0.244 0.000 1.028 88 V CA -0.907 61.286 62.300 -0.179 0.000 0.851 88 V CB 0.206 31.985 31.823 -0.073 0.000 1.000 88 V HN 0.484 nan 8.190 nan 0.000 0.456 89 Y N 5.103 125.486 120.300 0.139 0.000 2.328 89 Y HA 0.642 5.197 4.550 0.008 0.000 0.337 89 Y C 0.228 176.216 175.900 0.146 0.000 1.008 89 Y CA -0.846 57.332 58.100 0.131 0.000 1.129 89 Y CB 1.282 39.803 38.460 0.103 0.000 1.185 89 Y HN 0.452 nan 8.280 nan 0.000 0.476 90 I N 3.693 124.435 120.570 0.288 0.000 2.411 90 I HA 0.304 4.479 4.170 0.010 0.000 0.284 90 I C -0.599 175.670 176.117 0.254 0.000 1.012 90 I CA -0.403 61.051 61.300 0.257 0.000 1.119 90 I CB 1.487 39.647 38.000 0.267 0.000 1.261 90 I HN 0.560 nan 8.210 nan 0.000 0.448 91 T N 5.335 120.018 114.554 0.215 0.000 2.794 91 T HA 0.349 4.705 4.350 0.010 0.000 0.280 91 T C -0.073 174.723 174.700 0.161 0.000 0.987 91 T CA -0.699 61.511 62.100 0.182 0.000 0.993 91 T CB 1.435 70.385 68.868 0.137 0.000 0.939 91 T HN 0.362 nan 8.240 nan 0.000 0.449 92 Q N 1.835 121.728 119.800 0.154 0.000 2.256 92 Q HA 0.326 4.672 4.340 0.010 0.000 0.232 92 Q C 1.230 177.286 176.000 0.092 0.000 0.965 92 Q CA -0.470 55.409 55.803 0.127 0.000 0.908 92 Q CB 1.134 29.947 28.738 0.124 0.000 1.209 92 Q HN 0.598 nan 8.270 nan 0.000 0.489 93 K N 0.772 121.215 120.400 0.072 0.000 2.152 93 K HA -0.199 4.127 4.320 0.010 0.000 0.206 93 K C 1.581 178.210 176.600 0.048 0.000 1.048 93 K CA 1.335 57.653 56.287 0.052 0.000 0.933 93 K CB -0.006 32.517 32.500 0.038 0.000 0.721 93 K HN 0.592 nan 8.250 nan 0.000 0.447 94 N N -0.415 118.317 118.700 0.053 0.000 2.166 94 N HA -0.182 4.564 4.740 0.010 0.000 0.186 94 N C 1.289 176.831 175.510 0.055 0.000 1.019 94 N CA 1.423 54.502 53.050 0.048 0.000 0.856 94 N CB 0.225 38.741 38.487 0.048 0.000 0.993 94 N HN 0.295 nan 8.380 nan 0.000 0.426 95 G N -0.369 108.474 108.800 0.072 0.000 2.545 95 G HA2 -0.170 3.796 3.960 0.010 0.000 0.195 95 G HA3 -0.170 3.796 3.960 0.010 0.000 0.195 95 G C -0.578 174.392 174.900 0.117 0.000 1.009 95 G CA -0.472 44.675 45.100 0.080 0.000 0.703 95 G HN 0.283 nan 8.290 nan 0.000 0.479 96 Q N 1.724 121.598 119.800 0.124 0.000 2.436 96 Q HA 0.231 4.576 4.340 0.010 0.000 0.326 96 Q C -0.353 175.790 176.000 0.237 0.000 1.079 96 Q CA 1.215 57.121 55.803 0.171 0.000 1.049 96 Q CB 0.230 29.047 28.738 0.132 0.000 1.047 96 Q HN 0.381 nan 8.270 nan 0.000 0.386 97 T N 3.343 118.091 114.554 0.322 0.000 2.840 97 T HA 0.462 4.817 4.350 0.010 0.000 0.287 97 T C -0.006 174.948 174.700 0.423 0.000 0.991 97 T CA -0.540 61.771 62.100 0.352 0.000 0.964 97 T CB 1.143 70.201 68.868 0.317 0.000 0.954 97 T HN 0.479 nan 8.240 nan 0.000 0.438 98 M N 3.287 123.066 119.600 0.298 0.000 2.277 98 M HA 0.419 4.905 4.480 0.010 0.000 0.350 98 M C -0.599 175.722 176.300 0.036 0.000 1.180 98 M CA -0.486 54.792 55.300 -0.037 0.000 1.103 98 M CB 1.236 33.801 32.600 -0.059 0.000 1.577 98 M HN 0.576 nan 8.290 nan 0.000 0.459 99 Q N 3.349 123.093 119.800 -0.093 0.000 2.325 99 Q HA 0.654 5.000 4.340 0.010 0.000 0.270 99 Q C -1.928 173.978 176.000 -0.156 0.000 1.020 99 Q CA -0.566 55.211 55.803 -0.043 0.000 0.785 99 Q CB 1.907 30.765 28.738 0.201 0.000 1.259 99 Q HN 0.840 nan 8.270 nan 0.000 0.452 100 A N 4.251 126.973 122.820 -0.163 0.000 2.291 100 A HA 0.438 4.764 4.320 0.010 0.000 0.311 100 A C -1.233 176.258 177.584 -0.156 0.000 1.224 100 A CA -0.757 51.194 52.037 -0.144 0.000 0.821 100 A CB 0.773 19.710 19.000 -0.105 0.000 1.172 100 A HN 0.740 nan 8.150 nan 0.000 0.494 101 D N 2.254 122.567 120.400 -0.145 0.000 2.295 101 D HA 0.551 5.197 4.640 0.010 0.000 0.248 101 D C -0.510 175.648 176.300 -0.236 0.000 1.154 101 D CA 0.426 54.280 54.000 -0.244 0.000 0.857 101 D CB 1.343 42.046 40.800 -0.161 0.000 1.117 101 D HN 0.317 nan 8.370 nan 0.000 0.468 102 L N 0.941 121.989 121.223 -0.292 0.000 2.370 102 L HA 0.462 4.808 4.340 0.010 0.000 0.266 102 L C 0.122 176.867 176.870 -0.208 0.000 1.002 102 L CA -0.666 54.054 54.840 -0.200 0.000 0.818 102 L CB 2.153 44.118 42.059 -0.157 0.000 1.325 102 L HN 0.092 nan 8.230 nan 0.000 0.418 103 S N 1.638 117.257 115.700 -0.135 0.000 2.472 103 S HA 0.647 5.123 4.470 0.010 0.000 0.303 103 S C -0.322 174.231 174.600 -0.077 0.000 1.099 103 S CA -0.411 57.726 58.200 -0.105 0.000 1.077 103 S CB 1.000 64.157 63.200 -0.072 0.000 1.031 103 S HN 0.361 nan 8.310 nan 0.000 0.487 104 I N 4.011 124.541 120.570 -0.065 0.000 2.276 104 I HA 0.185 4.360 4.170 0.010 0.000 0.290 104 I C 1.048 177.149 176.117 -0.026 0.000 1.109 104 I CA -0.341 60.919 61.300 -0.065 0.000 1.229 104 I CB 0.383 38.316 38.000 -0.113 0.000 1.452 104 I HN 0.613 nan 8.210 nan 0.000 0.497 105 E N 4.622 124.809 120.200 -0.023 0.000 2.016 105 E HA -0.009 4.347 4.350 0.010 0.000 0.200 105 E C 0.367 176.966 176.600 -0.001 0.000 0.949 105 E CA 0.918 57.316 56.400 -0.003 0.000 0.879 105 E CB 0.112 29.809 29.700 -0.004 0.000 0.846 105 E HN 0.458 nan 8.360 nan 0.000 0.507 106 E N 0.263 120.457 120.200 -0.008 0.000 2.663 106 E HA 0.312 4.667 4.350 0.010 0.000 0.240 106 E C 0.524 177.113 176.600 -0.018 0.000 1.227 106 E CA 0.167 56.563 56.400 -0.006 0.000 1.528 106 E CB 0.497 30.195 29.700 -0.003 0.000 1.472 106 E HN 0.586 nan 8.360 nan 0.000 0.433 107 G N 1.749 110.527 108.800 -0.035 0.000 2.284 107 G HA2 -0.318 3.648 3.960 0.010 0.000 0.247 107 G HA3 -0.318 3.648 3.960 0.010 0.000 0.247 107 G C 0.405 175.277 174.900 -0.047 0.000 1.012 107 G CA 0.613 45.684 45.100 -0.047 0.000 0.618 107 G HN 0.476 nan 8.290 nan 0.000 0.521 108 E N 0.639 120.817 120.200 -0.037 0.000 2.292 108 E HA 0.695 5.051 4.350 0.010 0.000 0.258 108 E C -0.603 175.972 176.600 -0.042 0.000 1.115 108 E CA -0.921 55.458 56.400 -0.034 0.000 0.929 108 E CB 1.261 30.948 29.700 -0.022 0.000 1.161 108 E HN 0.251 nan 8.360 nan 0.000 0.453 109 L N 0.374 121.574 121.223 -0.039 0.000 2.334 109 L HA 0.428 4.774 4.340 0.010 0.000 0.276 109 L C -0.649 176.202 176.870 -0.031 0.000 1.014 109 L CA -0.956 53.856 54.840 -0.047 0.000 0.815 109 L CB 1.931 43.957 42.059 -0.055 0.000 1.268 109 L HN 0.372 nan 8.230 nan 0.000 0.428 110 V N 3.213 123.108 119.914 -0.033 0.000 2.447 110 V HA 0.315 4.440 4.120 0.010 0.000 0.292 110 V C -0.459 175.625 176.094 -0.017 0.000 1.021 110 V CA -0.601 61.694 62.300 -0.008 0.000 0.850 110 V CB 1.712 33.541 31.823 0.011 0.000 1.005 110 V HN 0.523 nan 8.190 nan 0.000 0.426 111 L N 5.373 126.593 121.223 -0.005 0.000 2.477 111 L HA 0.344 4.689 4.340 0.010 0.000 0.272 111 L C 1.027 177.888 176.870 -0.015 0.000 1.157 111 L CA 0.926 55.752 54.840 -0.024 0.000 0.889 111 L CB 0.311 42.362 42.059 -0.014 0.000 1.158 111 L HN 0.602 nan 8.230 nan 0.000 0.473 112 N N 3.120 121.777 118.700 -0.072 0.000 2.397 112 N HA 0.131 4.877 4.740 0.010 0.000 0.190 112 N C -0.257 175.175 175.510 -0.131 0.000 1.099 112 N CA 0.182 53.166 53.050 -0.109 0.000 0.876 112 N CB 0.275 38.692 38.487 -0.117 0.000 1.143 112 N HN 0.620 nan 8.380 nan 0.000 0.468 113 N N 0.169 118.798 118.700 -0.118 0.000 2.555 113 N HA 0.315 5.061 4.740 0.010 0.000 0.265 113 N C -1.921 173.506 175.510 -0.140 0.000 1.135 113 N CA -0.235 52.739 53.050 -0.127 0.000 0.925 113 N CB 1.924 40.348 38.487 -0.105 0.000 1.662 113 N HN -0.186 nan 8.380 nan 0.000 0.489 114 I N 2.910 123.375 120.570 -0.174 0.000 2.534 114 I HA 0.481 4.657 4.170 0.010 0.000 0.288 114 I C -0.122 175.804 176.117 -0.319 0.000 1.077 114 I CA -0.609 60.547 61.300 -0.241 0.000 1.051 114 I CB 2.036 39.911 38.000 -0.209 0.000 1.234 114 I HN 0.525 nan 8.210 nan 0.000 0.425 115 R N 4.067 124.302 120.500 -0.441 0.000 2.846 115 R HA 0.780 5.125 4.340 0.010 0.000 0.263 115 R C -1.953 173.904 176.300 -0.737 0.000 1.080 115 R CA -0.830 54.990 56.100 -0.467 0.000 0.961 115 R CB 1.885 31.963 30.300 -0.370 0.000 1.231 115 R HN 0.262 nan 8.270 nan 0.000 0.465 116 F N -0.881 118.869 119.950 -0.334 0.000 2.626 116 F HA 0.597 5.129 4.527 0.007 0.000 0.311 116 F C -1.167 174.330 175.800 -0.505 0.000 1.088 116 F CA -0.621 57.234 58.000 -0.242 0.000 0.949 116 F CB 2.250 41.205 39.000 -0.074 0.000 1.322 116 F HN 0.383 nan 8.300 nan 0.000 0.461 117 Y N 0.023 120.499 120.300 0.293 0.000 2.562 117 Y HA 0.287 4.842 4.550 0.008 0.000 0.345 117 Y C 0.401 176.393 175.900 0.154 0.000 1.045 117 Y CA -1.126 57.082 58.100 0.179 0.000 1.028 117 Y CB 1.241 39.778 38.460 0.128 0.000 1.297 117 Y HN 0.457 nan 8.280 nan 0.000 0.463 118 D N 0.758 121.312 120.400 0.257 0.000 2.144 118 D HA -0.104 4.541 4.640 0.010 0.000 0.199 118 D C 0.151 176.539 176.300 0.147 0.000 0.984 118 D CA 1.471 55.567 54.000 0.160 0.000 0.834 118 D CB 0.288 41.154 40.800 0.110 0.000 0.955 118 D HN 0.789 nan 8.370 nan 0.000 0.465 119 E N -1.269 119.020 120.200 0.148 0.000 2.369 119 E HA 0.665 5.021 4.350 0.010 0.000 0.270 119 E C -0.045 176.589 176.600 0.056 0.000 0.909 119 E CA -0.858 55.595 56.400 0.089 0.000 0.775 119 E CB 1.930 31.659 29.700 0.048 0.000 1.270 119 E HN -0.156 nan 8.360 nan 0.000 0.445 120 A N 1.676 124.508 122.820 0.021 0.000 2.066 120 A HA 0.012 4.338 4.320 0.010 0.000 0.218 120 A C 2.070 179.568 177.584 -0.142 0.000 1.157 120 A CA 1.530 53.541 52.037 -0.043 0.000 0.670 120 A CB -0.812 18.178 19.000 -0.017 0.000 0.804 120 A HN 0.725 nan 8.150 nan 0.000 0.453 121 A N 0.182 122.939 122.820 -0.104 0.000 1.841 121 A HA -0.098 4.228 4.320 0.010 0.000 0.216 121 A C 2.072 179.543 177.584 -0.187 0.000 1.199 121 A CA 1.763 53.724 52.037 -0.127 0.000 0.621 121 A CB -0.865 18.091 19.000 -0.074 0.000 0.835 121 A HN 0.838 nan 8.150 nan 0.000 0.445 122 L N -0.260 120.864 121.223 -0.167 0.000 2.129 122 L HA -0.171 4.174 4.340 0.010 0.000 0.212 122 L C 2.525 179.116 176.870 -0.465 0.000 1.087 122 L CA 2.374 57.086 54.840 -0.214 0.000 0.757 122 L CB -0.737 41.268 42.059 -0.089 0.000 0.896 122 L HN 0.388 nan 8.230 nan 0.000 0.434 123 A N -0.826 121.589 122.820 -0.676 0.000 1.874 123 A HA -0.136 4.189 4.320 0.010 0.000 0.214 123 A C 2.287 179.498 177.584 -0.622 0.000 1.189 123 A CA 1.641 53.132 52.037 -0.910 0.000 0.615 123 A CB -0.343 18.226 19.000 -0.718 0.000 0.830 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 K N -0.112 119.912 120.400 -0.628 0.000 2.314 124 K HA 0.015 4.341 4.320 0.010 0.000 0.198 124 K C 0.037 176.417 176.600 -0.367 0.000 1.045 124 K CA 0.142 56.028 56.287 -0.668 0.000 0.988 124 K CB 0.066 32.216 32.500 -0.583 0.000 0.783 124 K HN 0.371 nan 8.250 nan 0.000 0.484 125 D N 3.176 123.407 120.400 -0.281 0.000 2.502 125 D HA -0.062 4.583 4.640 0.010 0.000 0.249 125 D C 0.008 176.210 176.300 -0.164 0.000 1.188 125 D CA 0.592 54.480 54.000 -0.186 0.000 0.890 125 D CB 0.715 41.425 40.800 -0.150 0.000 1.140 125 D HN 0.185 nan 8.370 nan 0.000 0.505 126 T N 0.650 115.122 114.554 -0.135 0.000 2.770 126 T HA 0.620 4.975 4.350 0.010 0.000 0.281 126 T C 0.612 175.263 174.700 -0.083 0.000 0.981 126 T CA 0.016 62.050 62.100 -0.109 0.000 0.955 126 T CB 1.451 70.262 68.868 -0.095 0.000 1.060 126 T HN 0.657 nan 8.240 nan 0.000 0.531 127 G N -1.048 107.712 108.800 -0.066 0.000 2.742 127 G HA2 0.421 4.387 3.960 0.010 0.000 0.686 127 G HA3 0.421 4.387 3.960 0.010 0.000 0.686 127 G C 0.498 175.372 174.900 -0.043 0.000 1.220 127 G CA -0.241 44.830 45.100 -0.050 0.000 0.783 127 G HN 1.262 nan 8.290 nan 0.000 0.646 128 A N 0.534 123.336 122.820 -0.031 0.000 1.902 128 A HA 0.057 4.383 4.320 0.010 0.000 0.217 128 A C 2.126 179.698 177.584 -0.020 0.000 1.181 128 A CA 2.580 54.604 52.037 -0.023 0.000 0.623 128 A CB -0.345 18.645 19.000 -0.016 0.000 0.818 128 A HN 1.031 nan 8.150 nan 0.000 0.443 129 E N -0.101 120.087 120.200 -0.019 0.000 2.072 129 E HA 0.007 4.363 4.350 0.010 0.000 0.191 129 E C 2.129 178.720 176.600 -0.015 0.000 0.985 129 E CA 1.301 57.693 56.400 -0.014 0.000 0.801 129 E CB -0.459 29.233 29.700 -0.013 0.000 0.750 129 E HN 0.488 nan 8.360 nan 0.000 0.452 130 A N 0.437 123.240 122.820 -0.030 0.000 1.902 130 A HA -0.212 4.114 4.320 0.010 0.000 0.217 130 A C 2.162 179.728 177.584 -0.030 0.000 1.181 130 A CA 1.907 53.920 52.037 -0.040 0.000 0.623 130 A CB -0.593 18.363 19.000 -0.072 0.000 0.818 130 A HN 0.251 nan 8.150 nan 0.000 0.443 131 E N 0.088 120.269 120.200 -0.032 0.000 2.106 131 E HA -0.032 4.324 4.350 0.010 0.000 0.192 131 E C 2.032 178.635 176.600 0.005 0.000 0.984 131 E CA 1.400 57.788 56.400 -0.020 0.000 0.806 131 E CB -0.415 29.267 29.700 -0.030 0.000 0.750 131 E HN 0.484 nan 8.360 nan 0.000 0.458 132 A N 0.780 123.602 122.820 0.004 0.000 1.902 132 A HA -0.219 4.107 4.320 0.010 0.000 0.217 132 A C 2.048 179.649 177.584 0.028 0.000 1.181 132 A CA 1.823 53.868 52.037 0.014 0.000 0.623 132 A CB -0.434 18.572 19.000 0.009 0.000 0.818 132 A HN 0.184 nan 8.150 nan 0.000 0.443 133 K N -0.666 119.752 120.400 0.031 0.000 2.057 133 K HA -0.122 4.204 4.320 0.010 0.000 0.207 133 K C 2.328 178.979 176.600 0.085 0.000 1.049 133 K CA 1.434 57.751 56.287 0.051 0.000 0.931 133 K CB -0.188 32.340 32.500 0.045 0.000 0.714 133 K HN 0.385 nan 8.250 nan 0.000 0.440 134 R N 0.650 121.207 120.500 0.096 0.000 2.081 134 R HA -0.055 4.291 4.340 0.010 0.000 0.235 134 R C 1.853 178.216 176.300 0.105 0.000 1.131 134 R CA 1.175 57.370 56.100 0.159 0.000 0.960 134 R CB -0.282 30.114 30.300 0.159 0.000 0.856 134 R HN 0.211 nan 8.270 nan 0.000 0.436 135 N N 0.883 119.622 118.700 0.065 0.000 2.364 135 N HA -0.138 4.607 4.740 0.010 0.000 0.183 135 N C 1.235 176.772 175.510 0.046 0.000 1.022 135 N CA 1.066 54.143 53.050 0.045 0.000 0.883 135 N CB 0.023 38.528 38.487 0.031 0.000 0.965 135 N HN 0.421 nan 8.380 nan 0.000 0.438 136 E N -0.064 120.169 120.200 0.054 0.000 2.170 136 E HA 0.070 4.426 4.350 0.010 0.000 0.191 136 E C 0.334 176.974 176.600 0.068 0.000 0.981 136 E CA 0.108 56.541 56.400 0.054 0.000 0.830 136 E CB 0.281 30.011 29.700 0.049 0.000 0.775 136 E HN 0.265 nan 8.360 nan 0.000 0.470 137 L N 1.064 122.335 121.223 0.080 0.000 2.453 137 L HA 0.089 4.435 4.340 0.010 0.000 0.261 137 L C 0.361 177.294 176.870 0.105 0.000 1.179 137 L CA -0.793 54.103 54.840 0.093 0.000 0.813 137 L CB -0.007 42.105 42.059 0.088 0.000 1.110 137 L HN 0.096 nan 8.230 nan 0.000 0.466 138 Y N 1.110 121.401 120.300 -0.014 0.000 2.802 138 Y HA -0.119 4.433 4.550 0.003 0.000 0.333 138 Y C 1.457 177.332 175.900 -0.041 0.000 1.244 138 Y CA -0.027 58.061 58.100 -0.020 0.000 1.558 138 Y CB 0.494 38.944 38.460 -0.016 0.000 1.233 138 Y HN 0.666 nan 8.280 nan 0.000 0.547 139 T N 2.367 116.676 114.554 -0.408 0.000 3.129 139 T HA 0.470 4.826 4.350 0.010 0.000 0.251 139 T C 0.780 175.116 174.700 -0.606 0.000 1.117 139 T CA 0.304 62.170 62.100 -0.389 0.000 1.034 139 T CB -0.734 68.012 68.868 -0.203 0.000 0.968 139 T HN 1.416 nan 8.240 nan 0.000 0.526 140 G N 2.129 110.150 108.800 -1.298 0.000 2.612 140 G HA2 0.138 4.104 3.960 0.010 0.000 0.686 140 G HA3 0.138 4.104 3.960 0.010 0.000 0.686 140 G C -3.019 171.559 174.900 -0.537 0.000 1.274 140 G CA -0.687 43.846 45.100 -0.945 0.000 0.849 140 G HN 0.364 nan 8.290 nan 0.000 0.595 141 P HA 0.526 nan 4.420 nan 0.000 0.275 141 P C -0.268 176.992 177.300 -0.066 0.000 1.266 141 P CA -0.540 62.563 63.100 0.006 0.000 0.793 141 P CB 0.559 32.303 31.700 0.074 0.000 1.074 142 L N 0.951 122.150 121.223 -0.041 0.000 2.325 142 L HA 0.013 4.359 4.340 0.010 0.000 0.284 142 L C 1.808 178.640 176.870 -0.063 0.000 1.089 142 L CA 0.183 54.978 54.840 -0.075 0.000 0.836 142 L CB -0.034 41.990 42.059 -0.058 0.000 1.184 142 L HN 0.198 nan 8.230 nan 0.000 0.444 143 V N 0.354 120.216 119.914 -0.087 0.000 2.453 143 V HA -0.321 3.805 4.120 0.010 0.000 0.252 143 V C 1.959 178.073 176.094 0.034 0.000 1.068 143 V CA 1.825 64.102 62.300 -0.039 0.000 1.070 143 V CB -1.228 30.573 31.823 -0.037 0.000 0.664 143 V HN 0.910 nan 8.190 nan 0.000 0.461 144 H N 0.664 119.673 119.070 -0.103 0.000 2.423 144 H HA -0.034 4.529 4.556 0.011 0.000 0.297 144 H C 2.309 177.535 175.328 -0.170 0.000 1.075 144 H CA 1.486 57.461 56.048 -0.121 0.000 1.342 144 H CB 0.193 29.917 29.762 -0.063 0.000 1.395 144 H HN 0.568 nan 8.280 nan 0.000 0.530 145 E N 0.625 120.828 120.200 0.005 0.000 2.427 145 E HA -0.028 4.328 4.350 0.010 0.000 0.196 145 E C -0.073 176.464 176.600 -0.105 0.000 1.028 145 E CA -0.244 56.131 56.400 -0.041 0.000 0.864 145 E CB 0.296 29.994 29.700 -0.002 0.000 0.813 145 E HN 0.146 nan 8.360 nan 0.000 0.514 146 L N 2.215 123.359 121.223 -0.132 0.000 2.506 146 L HA -0.056 4.290 4.340 0.010 0.000 0.281 146 L C 0.673 177.412 176.870 -0.218 0.000 1.228 146 L CA 0.547 55.308 54.840 -0.132 0.000 0.850 146 L CB 0.164 42.161 42.059 -0.103 0.000 1.110 146 L HN 0.017 nan 8.230 nan 0.000 0.496 147 D N 1.772 122.115 120.400 -0.094 0.000 2.531 147 D HA -0.167 4.479 4.640 0.010 0.000 0.239 147 D C 0.564 176.843 176.300 -0.035 0.000 1.144 147 D CA 0.338 54.324 54.000 -0.024 0.000 0.869 147 D CB 0.455 41.271 40.800 0.026 0.000 1.160 147 D HN 0.417 nan 8.370 nan 0.000 0.484 148 Y N 2.242 122.549 120.300 0.012 0.000 2.333 148 Y HA -0.171 4.385 4.550 0.011 0.000 0.290 148 Y C 2.116 178.023 175.900 0.011 0.000 1.144 148 Y CA 1.005 59.109 58.100 0.008 0.000 1.228 148 Y CB -0.107 38.354 38.460 0.000 0.000 0.985 148 Y HN 0.482 nan 8.280 nan 0.000 0.542 149 D N -0.007 120.487 120.400 0.157 0.000 2.117 149 D HA -0.166 4.479 4.640 0.010 0.000 0.198 149 D C 2.036 178.374 176.300 0.064 0.000 0.982 149 D CA 0.809 54.866 54.000 0.095 0.000 0.828 149 D CB -0.200 40.644 40.800 0.073 0.000 0.967 149 D HN 0.235 nan 8.370 nan 0.000 0.464 150 L N -0.208 121.042 121.223 0.045 0.000 2.093 150 L HA 0.032 4.378 4.340 0.010 0.000 0.208 150 L C 2.021 178.902 176.870 0.018 0.000 1.085 150 L CA 1.155 56.010 54.840 0.025 0.000 0.755 150 L CB -0.635 41.431 42.059 0.012 0.000 0.904 150 L HN 0.129 nan 8.230 nan 0.000 0.435 151 L N -0.100 121.127 121.223 0.005 0.000 2.056 151 L HA -0.163 4.182 4.340 0.010 0.000 0.207 151 L C 2.270 179.159 176.870 0.033 0.000 1.078 151 L CA 1.481 56.318 54.840 -0.004 0.000 0.749 151 L CB -0.959 41.065 42.059 -0.057 0.000 0.901 151 L HN 0.351 nan 8.230 nan 0.000 0.433 152 N N -0.813 117.923 118.700 0.058 0.000 2.043 152 N HA -0.214 4.532 4.740 0.010 0.000 0.193 152 N C 1.921 177.469 175.510 0.063 0.000 1.037 152 N CA 1.973 55.061 53.050 0.064 0.000 0.851 152 N CB -0.984 37.545 38.487 0.071 0.000 1.027 152 N HN 0.395 nan 8.380 nan 0.000 0.422 153 C N 0.145 119.482 119.300 0.062 0.000 2.411 153 C HA -0.013 4.453 4.460 0.010 0.000 0.279 153 C C 2.847 177.897 174.990 0.100 0.000 1.288 153 C CA 0.270 59.334 59.018 0.077 0.000 1.764 153 C CB -0.943 26.835 27.740 0.063 0.000 1.974 153 C HN 0.222 nan 8.230 nan 0.000 0.498 154 V N 0.201 120.155 119.914 0.066 0.000 2.453 154 V HA -0.186 3.939 4.120 0.010 0.000 0.247 154 V C 2.477 178.643 176.094 0.121 0.000 1.048 154 V CA 1.504 63.846 62.300 0.069 0.000 1.049 154 V CB -0.464 31.363 31.823 0.007 0.000 0.672 154 V HN 0.444 nan 8.190 nan 0.000 0.457 155 M N -0.249 119.398 119.600 0.078 0.000 2.175 155 M HA -0.114 4.371 4.480 0.010 0.000 0.264 155 M C 2.268 178.611 176.300 0.071 0.000 1.063 155 M CA 1.804 57.142 55.300 0.063 0.000 1.119 155 M CB -1.661 30.963 32.600 0.040 0.000 1.377 155 M HN 0.376 nan 8.290 nan 0.000 0.415 156 T N -0.385 114.219 114.554 0.084 0.000 2.708 156 T HA -0.196 4.159 4.350 0.010 0.000 0.266 156 T C 1.712 176.462 174.700 0.084 0.000 1.037 156 T CA 1.367 63.510 62.100 0.072 0.000 1.146 156 T CB -0.606 68.308 68.868 0.078 0.000 0.865 156 T HN 0.360 nan 8.240 nan 0.000 0.435 157 Y N 1.597 121.903 120.300 0.010 0.000 2.193 157 Y HA -0.148 4.408 4.550 0.010 0.000 0.285 157 Y C 1.959 177.839 175.900 -0.032 0.000 1.166 157 Y CA 1.245 59.349 58.100 0.007 0.000 1.181 157 Y CB -0.409 38.069 38.460 0.029 0.000 0.976 157 Y HN 0.145 nan 8.280 nan 0.000 0.520 158 L N -0.424 120.867 121.223 0.112 0.000 2.095 158 L HA -0.133 4.212 4.340 0.010 0.000 0.204 158 L C 2.281 179.108 176.870 -0.072 0.000 1.080 158 L CA 1.395 56.243 54.840 0.013 0.000 0.759 158 L CB -0.473 41.626 42.059 0.066 0.000 0.914 158 L HN 0.177 nan 8.230 nan 0.000 0.439 159 E N -0.109 120.069 120.200 -0.038 0.000 2.204 159 E HA -0.195 4.161 4.350 0.010 0.000 0.195 159 E C 2.029 178.583 176.600 -0.078 0.000 0.990 159 E CA 0.643 57.020 56.400 -0.039 0.000 0.821 159 E CB 0.131 29.825 29.700 -0.011 0.000 0.750 159 E HN 0.228 nan 8.360 nan 0.000 0.477 160 K N 0.565 120.884 120.400 -0.136 0.000 2.148 160 K HA -0.045 4.281 4.320 0.010 0.000 0.204 160 K C 1.690 178.070 176.600 -0.367 0.000 1.050 160 K CA 0.781 56.965 56.287 -0.173 0.000 0.942 160 K CB 0.009 32.415 32.500 -0.156 0.000 0.724 160 K HN 0.023 nan 8.250 nan 0.000 0.446 161 R N -0.601 119.570 120.500 -0.550 0.000 2.320 161 R HA 0.036 4.382 4.340 0.010 0.000 0.211 161 R C 0.886 177.042 176.300 -0.240 0.000 0.931 161 R CA 0.523 56.145 56.100 -0.795 0.000 1.071 161 R CB 0.274 30.098 30.300 -0.792 0.000 1.025 161 R HN 0.364 nan 8.270 nan 0.000 0.495 162 G N -0.003 108.765 108.800 -0.054 0.000 2.175 162 G HA2 -0.242 3.723 3.960 0.010 0.000 0.244 162 G HA3 -0.242 3.723 3.960 0.010 0.000 0.244 162 G C 0.159 175.192 174.900 0.222 0.000 0.982 162 G CA -0.078 45.135 45.100 0.188 0.000 0.641 162 G HN 0.156 nan 8.290 nan 0.000 0.527 163 V N 3.119 123.096 119.914 0.104 0.000 2.229 163 V HA 0.488 4.614 4.120 0.010 0.000 0.245 163 V C 0.327 176.407 176.094 -0.023 0.000 1.243 163 V CA 0.456 62.760 62.300 0.006 0.000 1.176 163 V CB 0.031 31.851 31.823 -0.004 0.000 1.323 163 V HN 0.622 nan 8.190 nan 0.000 0.499 164 D N 1.399 121.782 120.400 -0.028 0.000 2.781 164 D HA 0.232 4.878 4.640 0.010 0.000 0.295 164 D C 0.673 176.947 176.300 -0.042 0.000 1.143 164 D CA -0.855 53.130 54.000 -0.026 0.000 1.076 164 D CB 0.965 41.762 40.800 -0.006 0.000 1.444 164 D HN 0.132 nan 8.370 nan 0.000 0.567 165 E N -0.549 119.632 120.200 -0.032 0.000 2.265 165 E HA -0.146 4.209 4.350 0.010 0.000 0.196 165 E C 1.482 178.061 176.600 -0.035 0.000 0.996 165 E CA 0.676 57.054 56.400 -0.037 0.000 0.832 165 E CB 0.114 29.798 29.700 -0.025 0.000 0.756 165 E HN 0.357 nan 8.360 nan 0.000 0.491 166 K N 0.610 120.997 120.400 -0.022 0.000 2.217 166 K HA -0.100 4.226 4.320 0.010 0.000 0.202 166 K C 1.968 178.554 176.600 -0.023 0.000 1.051 166 K CA 0.374 56.655 56.287 -0.010 0.000 0.952 166 K CB 0.151 32.656 32.500 0.008 0.000 0.736 166 K HN 0.045 nan 8.250 nan 0.000 0.453 167 L N -0.045 121.139 121.223 -0.064 0.000 2.127 167 L HA 0.125 4.471 4.340 0.010 0.000 0.203 167 L C 2.100 178.896 176.870 -0.122 0.000 1.080 167 L CA 1.627 56.386 54.840 -0.135 0.000 0.768 167 L CB -0.704 41.205 42.059 -0.250 0.000 0.924 167 L HN 0.183 nan 8.230 nan 0.000 0.444 168 G N -1.112 107.609 108.800 -0.130 0.000 2.462 168 G HA2 -0.324 3.642 3.960 0.010 0.000 0.220 168 G HA3 -0.324 3.642 3.960 0.010 0.000 0.220 168 G C 1.478 176.279 174.900 -0.164 0.000 1.121 168 G CA 0.930 45.936 45.100 -0.157 0.000 0.758 168 G HN 0.523 nan 8.290 nan 0.000 0.559 169 E N -0.579 119.561 120.200 -0.100 0.000 2.046 169 E HA -0.099 4.257 4.350 0.010 0.000 0.190 169 E C 2.021 178.567 176.600 -0.089 0.000 0.982 169 E CA 0.533 56.882 56.400 -0.086 0.000 0.800 169 E CB -0.245 29.437 29.700 -0.030 0.000 0.756 169 E HN 0.392 nan 8.360 nan 0.000 0.449 170 F N 1.223 121.062 119.950 -0.185 0.000 2.046 170 F HA -0.245 4.287 4.527 0.009 0.000 0.297 170 F C 2.091 177.737 175.800 -0.257 0.000 1.123 170 F CA 1.637 59.528 58.000 -0.181 0.000 1.199 170 F CB -0.661 38.222 39.000 -0.196 0.000 0.972 170 F HN -0.134 nan 8.300 nan 0.000 0.474 171 V N 0.314 119.990 119.914 -0.397 0.000 2.277 171 V HA -0.391 3.735 4.120 0.010 0.000 0.253 171 V C 2.431 178.100 176.094 -0.708 0.000 1.067 171 V CA 1.936 63.779 62.300 -0.762 0.000 1.047 171 V CB -1.121 30.288 31.823 -0.690 0.000 0.649 171 V HN 0.388 nan 8.190 nan 0.000 0.447 172 V N -0.450 119.094 119.914 -0.617 0.000 2.237 172 V HA -0.278 3.847 4.120 0.010 0.000 0.245 172 V C 2.278 177.928 176.094 -0.741 0.000 1.046 172 V CA 2.355 64.156 62.300 -0.832 0.000 1.007 172 V CB -0.556 30.849 31.823 -0.696 0.000 0.638 172 V HN 0.452 nan 8.190 nan 0.000 0.445 173 L N -1.493 119.498 121.223 -0.387 0.000 2.083 173 L HA -0.227 4.118 4.340 0.010 0.000 0.209 173 L C 2.477 179.242 176.870 -0.175 0.000 1.083 173 L CA 1.982 56.748 54.840 -0.123 0.000 0.752 173 L CB -0.674 41.341 42.059 -0.073 0.000 0.899 173 L HN 0.398 nan 8.230 nan 0.000 0.433 174 Y N 0.855 120.816 120.300 -0.565 0.000 2.242 174 Y HA -0.277 4.278 4.550 0.009 0.000 0.291 174 Y C 2.953 178.724 175.900 -0.215 0.000 1.137 174 Y CA 1.641 59.430 58.100 -0.518 0.000 1.181 174 Y CB -0.045 37.779 38.460 -1.060 0.000 0.989 174 Y HN 0.259 nan 8.280 nan 0.000 0.527 175 S N -0.814 114.778 115.700 -0.180 0.000 2.406 175 S HA -0.154 4.321 4.470 0.010 0.000 0.228 175 S C 1.804 176.360 174.600 -0.073 0.000 1.020 175 S CA 0.807 58.952 58.200 -0.090 0.000 0.965 175 S CB -1.092 62.065 63.200 -0.072 0.000 0.798 175 S HN 0.316 nan 8.310 nan 0.000 0.488 176 F N 0.907 120.832 119.950 -0.042 0.000 2.134 176 F HA 0.085 4.618 4.527 0.010 0.000 0.299 176 F C 2.145 177.914 175.800 -0.052 0.000 1.097 176 F CA 0.125 58.103 58.000 -0.037 0.000 1.264 176 F CB -1.235 37.742 39.000 -0.038 0.000 1.001 176 F HN 0.368 nan 8.300 nan 0.000 0.479 177 W N 0.877 122.136 121.300 -0.068 0.000 2.378 177 W HA -0.075 4.591 4.660 0.009 0.000 0.313 177 W C 2.428 178.830 176.519 -0.194 0.000 1.197 177 W CA 2.358 59.600 57.345 -0.173 0.000 1.304 177 W CB -0.675 28.585 29.460 -0.333 0.000 1.148 177 W HN -0.056 nan 8.180 nan 0.000 0.494 178 A N 0.069 122.681 122.820 -0.348 0.000 1.972 178 A HA -0.235 4.091 4.320 0.010 0.000 0.219 178 A C 1.822 179.226 177.584 -0.300 0.000 1.169 178 A CA 2.131 53.877 52.037 -0.484 0.000 0.635 178 A CB -0.932 17.938 19.000 -0.216 0.000 0.810 178 A HN 0.411 nan 8.150 nan 0.000 0.446 179 E N -0.241 119.868 120.200 -0.151 0.000 2.152 179 E HA -0.198 4.157 4.350 0.010 0.000 0.192 179 E C 2.049 178.600 176.600 -0.081 0.000 0.983 179 E CA 1.577 57.935 56.400 -0.070 0.000 0.818 179 E CB -0.268 29.433 29.700 0.001 0.000 0.758 179 E HN 0.583 nan 8.360 nan 0.000 0.467 180 Q N -0.097 119.620 119.800 -0.139 0.000 2.079 180 Q HA -0.126 4.220 4.340 0.010 0.000 0.200 180 Q C 1.985 177.909 176.000 -0.127 0.000 0.974 180 Q CA 1.627 57.374 55.803 -0.094 0.000 0.840 180 Q CB -0.157 28.508 28.738 -0.122 0.000 0.898 180 Q HN 0.230 nan 8.270 nan 0.000 0.430 181 Q N 0.401 119.991 119.800 -0.350 0.000 2.050 181 Q HA -0.135 4.211 4.340 0.010 0.000 0.202 181 Q C 1.672 177.593 176.000 -0.132 0.000 0.980 181 Q CA 1.642 57.248 55.803 -0.329 0.000 0.840 181 Q CB -0.350 28.024 28.738 -0.608 0.000 0.898 181 Q HN 0.517 nan 8.270 nan 0.000 0.424 182 D N -0.302 120.044 120.400 -0.089 0.000 2.144 182 D HA -0.148 4.497 4.640 0.010 0.000 0.199 182 D C 1.777 178.144 176.300 0.112 0.000 0.984 182 D CA 0.761 54.773 54.000 0.019 0.000 0.834 182 D CB -0.312 40.503 40.800 0.025 0.000 0.955 182 D HN 0.247 nan 8.370 nan 0.000 0.465 183 Y N 1.820 122.097 120.300 -0.037 0.000 2.242 183 Y HA -0.128 4.427 4.550 0.009 0.000 0.291 183 Y C 2.014 177.992 175.900 0.131 0.000 1.137 183 Y CA 1.386 59.491 58.100 0.008 0.000 1.181 183 Y CB -0.094 38.321 38.460 -0.075 0.000 0.989 183 Y HN -0.034 nan 8.280 nan 0.000 0.527 184 E N -0.362 119.813 120.200 -0.041 0.000 2.072 184 E HA -0.147 4.208 4.350 0.010 0.000 0.191 184 E C 2.313 178.876 176.600 -0.061 0.000 0.985 184 E CA 0.966 57.300 56.400 -0.111 0.000 0.801 184 E CB -0.277 29.389 29.700 -0.058 0.000 0.750 184 E HN 0.521 nan 8.360 nan 0.000 0.452 185 A N 0.315 123.135 122.820 -0.000 0.000 2.015 185 A HA -0.165 4.161 4.320 0.010 0.000 0.219 185 A C 1.767 179.384 177.584 0.055 0.000 1.163 185 A CA 0.851 52.900 52.037 0.020 0.000 0.646 185 A CB -0.757 18.263 19.000 0.034 0.000 0.806 185 A HN 0.506 nan 8.150 nan 0.000 0.448 186 W N 0.457 121.690 121.300 -0.112 0.000 2.381 186 W HA -0.081 4.585 4.660 0.009 0.000 0.301 186 W C 1.622 178.053 176.519 -0.147 0.000 1.205 186 W CA 1.708 58.991 57.345 -0.104 0.000 1.285 186 W CB -0.182 29.243 29.460 -0.059 0.000 1.133 186 W HN 0.236 nan 8.180 nan 0.000 0.521 187 L N -0.325 120.845 121.223 -0.087 0.000 2.109 187 L HA -0.175 4.171 4.340 0.010 0.000 0.207 187 L C 2.428 179.172 176.870 -0.211 0.000 1.086 187 L CA 1.635 56.326 54.840 -0.247 0.000 0.760 187 L CB -1.169 40.757 42.059 -0.221 0.000 0.910 187 L HN -0.119 nan 8.230 nan 0.000 0.437 188 T N -1.258 113.215 114.554 -0.135 0.000 2.737 188 T HA -0.171 4.185 4.350 0.010 0.000 0.265 188 T C 1.920 176.562 174.700 -0.096 0.000 1.038 188 T CA 1.904 63.949 62.100 -0.092 0.000 1.144 188 T CB -0.255 68.582 68.868 -0.053 0.000 0.866 188 T HN 0.308 nan 8.240 nan 0.000 0.434 189 T N 2.143 116.627 114.554 -0.117 0.000 2.708 189 T HA -0.058 4.298 4.350 0.010 0.000 0.266 189 T C 1.976 176.597 174.700 -0.133 0.000 1.037 189 T CA 1.378 63.418 62.100 -0.100 0.000 1.146 189 T CB -0.373 68.425 68.868 -0.116 0.000 0.865 189 T HN 0.303 nan 8.240 nan 0.000 0.435 190 M N 1.124 120.518 119.600 -0.343 0.000 2.159 190 M HA -0.131 4.354 4.480 0.010 0.000 0.263 190 M C 2.118 178.333 176.300 -0.142 0.000 1.063 190 M CA 1.685 56.766 55.300 -0.365 0.000 1.110 190 M CB -0.215 31.967 32.600 -0.697 0.000 1.374 190 M HN 0.200 nan 8.290 nan 0.000 0.411 191 N N 0.618 119.235 118.700 -0.139 0.000 2.039 191 N HA -0.234 4.511 4.740 0.010 0.000 0.193 191 N C 1.779 177.274 175.510 -0.025 0.000 1.044 191 N CA 1.695 54.701 53.050 -0.073 0.000 0.847 191 N CB -0.275 38.167 38.487 -0.076 0.000 1.030 191 N HN 0.167 nan 8.380 nan 0.000 0.422 192 K N -0.077 120.312 120.400 -0.019 0.000 2.089 192 K HA -0.213 4.113 4.320 0.010 0.000 0.210 192 K C 1.893 178.498 176.600 0.008 0.000 1.048 192 K CA 1.319 57.602 56.287 -0.007 0.000 0.926 192 K CB -0.734 31.765 32.500 -0.000 0.000 0.714 192 K HN 0.326 nan 8.250 nan 0.000 0.448 193 F N 0.858 120.744 119.950 -0.106 0.000 2.171 193 F HA -0.109 4.424 4.527 0.010 0.000 0.300 193 F C 2.064 177.815 175.800 -0.083 0.000 1.090 193 F CA 1.597 59.538 58.000 -0.098 0.000 1.293 193 F CB -0.116 38.806 39.000 -0.129 0.000 1.013 193 F HN 0.144 nan 8.300 nan 0.000 0.486 194 A N -1.143 121.733 122.820 0.094 0.000 2.307 194 A HA 0.307 4.633 4.320 0.010 0.000 0.218 194 A C 0.722 178.296 177.584 -0.016 0.000 1.228 194 A CA 0.528 52.587 52.037 0.037 0.000 0.857 194 A CB -0.693 18.323 19.000 0.027 0.000 0.897 194 A HN 0.278 nan 8.150 nan 0.000 0.495 195 S N 0.000 115.677 115.700 -0.038 0.000 2.498 195 S HA 0.000 4.476 4.470 0.010 0.000 0.327 195 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 195 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517