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 1nbb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTKEVLEAR EAYFKSLGGS MKAMTGVAKA FDAEAAKVEA AKLEKILATD DATA SEQUENCE VAPLFPAGTS STDLPGQTEA KAAIWANMDD FGAKGKAMHE AGGAVIAAAN DATA SEQUENCE AGDGAAFGAA LQKLGGTCKA CHDDYREED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 D N -0.535 119.863 120.400 -0.003 0.000 2.025 2 D HA 0.462 5.102 4.640 0.001 0.000 0.270 2 D C 0.895 177.189 176.300 -0.011 0.000 1.135 2 D CA 1.388 55.383 54.000 -0.008 0.000 0.978 2 D CB -0.042 40.754 40.800 -0.007 0.000 1.178 2 D HN 0.639 nan 8.370 nan 0.000 0.487 3 T N -3.264 111.284 114.554 -0.010 0.000 3.467 3 T HA 0.043 4.394 4.350 0.001 0.000 0.258 3 T C 1.419 176.117 174.700 -0.004 0.000 0.999 3 T CA 0.492 62.587 62.100 -0.009 0.000 1.148 3 T CB -0.559 68.301 68.868 -0.014 0.000 1.186 3 T HN 0.342 nan 8.240 nan 0.000 0.401 4 K N 0.854 121.252 120.400 -0.004 0.000 2.103 4 K HA -0.119 4.201 4.320 0.001 0.000 0.207 4 K C 2.081 178.677 176.600 -0.007 0.000 1.048 4 K CA 1.942 58.228 56.287 -0.002 0.000 0.930 4 K CB -0.125 32.374 32.500 -0.002 0.000 0.716 4 K HN 0.480 nan 8.250 nan 0.000 0.444 5 E N 0.170 120.365 120.200 -0.009 0.000 2.072 5 E HA -0.154 4.196 4.350 0.001 0.000 0.191 5 E C 1.926 178.514 176.600 -0.019 0.000 0.985 5 E CA 1.409 57.801 56.400 -0.014 0.000 0.801 5 E CB 0.104 29.797 29.700 -0.012 0.000 0.750 5 E HN 0.325 nan 8.360 nan 0.000 0.452 6 V N -0.834 119.069 119.914 -0.018 0.000 2.453 6 V HA -0.155 3.966 4.120 0.001 0.000 0.247 6 V C 2.249 178.319 176.094 -0.041 0.000 1.048 6 V CA 0.895 63.177 62.300 -0.031 0.000 1.049 6 V CB -0.544 31.263 31.823 -0.026 0.000 0.672 6 V HN 0.143 nan 8.190 nan 0.000 0.457 7 L N 0.764 121.976 121.223 -0.018 0.000 2.083 7 L HA -0.081 4.260 4.340 0.001 0.000 0.209 7 L C 2.664 179.525 176.870 -0.015 0.000 1.083 7 L CA 1.995 56.836 54.840 0.002 0.000 0.752 7 L CB -1.017 41.057 42.059 0.025 0.000 0.899 7 L HN 0.450 nan 8.230 nan 0.000 0.433 8 E N -1.269 118.915 120.200 -0.027 0.000 2.072 8 E HA -0.166 4.185 4.350 0.001 0.000 0.191 8 E C 2.239 178.796 176.600 -0.072 0.000 0.985 8 E CA 0.990 57.363 56.400 -0.046 0.000 0.801 8 E CB -0.144 29.536 29.700 -0.033 0.000 0.750 8 E HN 0.521 nan 8.360 nan 0.000 0.452 9 A N 1.950 124.736 122.820 -0.056 0.000 1.898 9 A HA -0.200 4.121 4.320 0.001 0.000 0.216 9 A C 2.105 179.668 177.584 -0.036 0.000 1.181 9 A CA 1.575 53.581 52.037 -0.050 0.000 0.620 9 A CB -0.508 18.469 19.000 -0.039 0.000 0.819 9 A HN 0.220 nan 8.150 nan 0.000 0.442 10 R N -0.178 120.296 120.500 -0.044 0.000 2.236 10 R HA 0.015 4.356 4.340 0.001 0.000 0.208 10 R C 1.762 177.949 176.300 -0.190 0.000 1.036 10 R CA 1.379 57.487 56.100 0.013 0.000 1.001 10 R CB -0.372 29.898 30.300 -0.051 0.000 0.896 10 R HN 0.641 nan 8.270 nan 0.000 0.464 11 E N 1.375 121.344 120.200 -0.385 0.000 2.072 11 E HA -0.103 4.248 4.350 0.001 0.000 0.190 11 E C 1.962 178.036 176.600 -0.877 0.000 0.982 11 E CA 1.078 56.844 56.400 -1.056 0.000 0.803 11 E CB -0.072 29.363 29.700 -0.442 0.000 0.755 11 E HN 0.447 nan 8.360 nan 0.000 0.453 12 A N 0.431 123.039 122.820 -0.354 0.000 2.015 12 A HA -0.177 4.144 4.320 0.001 0.000 0.219 12 A C 2.024 179.565 177.584 -0.072 0.000 1.163 12 A CA 1.144 53.070 52.037 -0.184 0.000 0.646 12 A CB -0.698 18.244 19.000 -0.097 0.000 0.806 12 A HN 0.514 nan 8.150 nan 0.000 0.448 13 Y N 0.947 121.122 120.300 -0.208 0.000 2.092 13 Y HA -0.193 4.358 4.550 0.001 0.000 0.282 13 Y C 2.099 178.001 175.900 0.003 0.000 1.126 13 Y CA 1.417 59.478 58.100 -0.066 0.000 1.111 13 Y CB -1.420 37.044 38.460 0.007 0.000 0.987 13 Y HN 0.487 nan 8.280 nan 0.000 0.489 14 F N 0.451 120.461 119.950 0.100 0.000 2.202 14 F HA -0.054 4.474 4.527 0.001 0.000 0.301 14 F C 1.886 177.720 175.800 0.057 0.000 1.082 14 F CA 1.407 59.412 58.000 0.008 0.000 1.313 14 F CB -1.200 37.815 39.000 0.025 0.000 1.024 14 F HN -0.080 nan 8.300 nan 0.000 0.495 15 K N 0.406 120.856 120.400 0.083 0.000 2.148 15 K HA -0.064 4.256 4.320 0.001 0.000 0.204 15 K C 2.329 179.001 176.600 0.119 0.000 1.050 15 K CA 1.222 57.596 56.287 0.144 0.000 0.942 15 K CB -0.308 32.179 32.500 -0.021 0.000 0.724 15 K HN 0.265 nan 8.250 nan 0.000 0.446 16 S N 1.332 117.097 115.700 0.109 0.000 2.355 16 S HA -0.032 4.439 4.470 0.001 0.000 0.222 16 S C 1.882 176.561 174.600 0.133 0.000 1.031 16 S CA 0.900 59.170 58.200 0.115 0.000 0.993 16 S CB -0.107 63.175 63.200 0.136 0.000 0.859 16 S HN 0.182 nan 8.310 nan 0.000 0.453 17 L N 0.805 122.128 121.223 0.167 0.000 2.017 17 L HA -0.077 4.264 4.340 0.001 0.000 0.208 17 L C 2.747 179.682 176.870 0.109 0.000 1.073 17 L CA 1.262 56.179 54.840 0.128 0.000 0.745 17 L CB -1.127 40.989 42.059 0.096 0.000 0.894 17 L HN 0.423 nan 8.230 nan 0.000 0.432 18 G N -0.324 108.557 108.800 0.135 0.000 2.446 18 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 18 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 18 G C 1.556 176.506 174.900 0.084 0.000 1.168 18 G CA 0.810 45.975 45.100 0.109 0.000 0.771 18 G HN 0.502 nan 8.290 nan 0.000 0.551 19 G N 0.029 108.881 108.800 0.087 0.000 2.432 19 G HA2 -0.143 3.818 3.960 0.001 0.000 0.219 19 G HA3 -0.143 3.818 3.960 0.001 0.000 0.219 19 G C 2.057 176.994 174.900 0.062 0.000 1.135 19 G CA 1.537 46.677 45.100 0.067 0.000 0.767 19 G HN 0.499 nan 8.290 nan 0.000 0.550 20 S N -0.369 115.372 115.700 0.069 0.000 2.338 20 S HA -0.078 4.392 4.470 0.001 0.000 0.218 20 S C 2.506 177.144 174.600 0.063 0.000 1.032 20 S CA 1.242 59.482 58.200 0.066 0.000 0.999 20 S CB -0.271 62.970 63.200 0.069 0.000 0.905 20 S HN 0.171 nan 8.310 nan 0.000 0.439 21 M N 1.104 120.736 119.600 0.054 0.000 2.089 21 M HA -0.150 4.331 4.480 0.001 0.000 0.257 21 M C 2.127 178.453 176.300 0.044 0.000 1.071 21 M CA 1.780 57.103 55.300 0.039 0.000 1.096 21 M CB -1.284 31.337 32.600 0.036 0.000 1.330 21 M HN 0.238 nan 8.290 nan 0.000 0.403 22 K N 0.009 120.437 120.400 0.048 0.000 2.009 22 K HA -0.099 4.221 4.320 0.001 0.000 0.210 22 K C 1.876 178.507 176.600 0.053 0.000 1.049 22 K CA 2.019 58.333 56.287 0.045 0.000 0.929 22 K CB -0.480 32.046 32.500 0.044 0.000 0.714 22 K HN 0.316 nan 8.250 nan 0.000 0.440 23 A N -0.004 122.850 122.820 0.057 0.000 2.019 23 A HA -0.135 4.186 4.320 0.001 0.000 0.219 23 A C 2.103 179.742 177.584 0.092 0.000 1.164 23 A CA 1.705 53.779 52.037 0.061 0.000 0.644 23 A CB -0.449 18.583 19.000 0.053 0.000 0.805 23 A HN 0.372 nan 8.150 nan 0.000 0.449 24 M N -1.224 118.443 119.600 0.112 0.000 2.349 24 M HA -0.071 4.409 4.480 0.001 0.000 0.266 24 M C 2.041 178.447 176.300 0.176 0.000 1.076 24 M CA 1.454 56.868 55.300 0.189 0.000 1.126 24 M CB -0.247 32.450 32.600 0.162 0.000 1.392 24 M HN 0.397 nan 8.290 nan 0.000 0.440 25 T N 0.146 114.756 114.554 0.094 0.000 2.788 25 T HA -0.089 4.261 4.350 0.001 0.000 0.268 25 T C 1.759 176.519 174.700 0.100 0.000 1.044 25 T CA 1.591 63.737 62.100 0.076 0.000 1.139 25 T CB -0.575 68.320 68.868 0.045 0.000 0.867 25 T HN 0.616 nan 8.240 nan 0.000 0.454 26 G N 0.845 109.700 108.800 0.092 0.000 2.403 26 G HA2 -0.120 3.840 3.960 0.001 0.000 0.216 26 G HA3 -0.120 3.840 3.960 0.001 0.000 0.216 26 G C 1.685 176.646 174.900 0.101 0.000 1.154 26 G CA 0.586 45.734 45.100 0.080 0.000 0.784 26 G HN 0.428 nan 8.290 nan 0.000 0.538 27 V N 1.629 121.621 119.914 0.131 0.000 2.407 27 V HA -0.131 3.989 4.120 0.001 0.000 0.248 27 V C 3.287 179.528 176.094 0.245 0.000 1.055 27 V CA 1.880 64.249 62.300 0.115 0.000 1.049 27 V CB -0.751 31.114 31.823 0.071 0.000 0.662 27 V HN 0.449 nan 8.190 nan 0.000 0.455 28 A N -0.421 122.624 122.820 0.375 0.000 2.070 28 A HA -0.195 4.125 4.320 0.001 0.000 0.220 28 A C 2.225 179.956 177.584 0.244 0.000 1.159 28 A CA 1.602 53.884 52.037 0.409 0.000 0.656 28 A CB -0.348 18.816 19.000 0.273 0.000 0.800 28 A HN 0.584 nan 8.150 nan 0.000 0.453 29 K N -1.102 119.398 120.400 0.166 0.000 2.361 29 K HA 0.278 4.599 4.320 0.001 0.000 0.196 29 K C 0.380 177.045 176.600 0.108 0.000 1.039 29 K CA 0.725 57.080 56.287 0.113 0.000 1.001 29 K CB 0.201 32.748 32.500 0.078 0.000 0.795 29 K HN 0.346 nan 8.250 nan 0.000 0.495 30 A N 1.158 124.050 122.820 0.121 0.000 3.409 30 A HA 0.223 4.543 4.320 0.001 0.000 0.282 30 A C -1.062 176.584 177.584 0.103 0.000 1.064 30 A CA -0.684 51.410 52.037 0.095 0.000 0.889 30 A CB -0.344 18.685 19.000 0.048 0.000 1.251 30 A HN 0.233 nan 8.150 nan 0.000 0.538 31 F N 1.729 121.683 119.950 0.006 0.000 2.593 31 F HA 0.281 4.808 4.527 0.000 0.000 0.393 31 F C 0.238 176.000 175.800 -0.064 0.000 1.037 31 F CA 1.006 58.984 58.000 -0.037 0.000 1.195 31 F CB 0.356 39.345 39.000 -0.019 0.000 1.034 31 F HN 0.515 nan 8.300 nan 0.000 0.552 32 D N 4.952 124.966 120.400 -0.644 0.000 2.549 32 D HA 0.448 5.088 4.640 0.001 0.000 0.251 32 D C 0.490 176.285 176.300 -0.843 0.000 1.153 32 D CA -0.074 53.639 54.000 -0.478 0.000 0.861 32 D CB 1.754 42.393 40.800 -0.270 0.000 1.207 32 D HN 0.572 nan 8.370 nan 0.000 0.543 33 A N 3.920 126.369 122.820 -0.618 0.000 1.948 33 A HA -0.203 4.118 4.320 0.001 0.000 0.220 33 A C 1.782 179.150 177.584 -0.360 0.000 1.177 33 A CA 1.325 53.071 52.037 -0.485 0.000 0.636 33 A CB -0.362 18.588 19.000 -0.083 0.000 0.815 33 A HN 0.654 nan 8.150 nan 0.000 0.449 34 E N -0.032 120.014 120.200 -0.257 0.000 2.072 34 E HA -0.080 4.270 4.350 0.001 0.000 0.191 34 E C 2.272 178.754 176.600 -0.198 0.000 0.985 34 E CA 1.288 57.580 56.400 -0.179 0.000 0.801 34 E CB -0.781 28.848 29.700 -0.120 0.000 0.750 34 E HN 0.600 nan 8.360 nan 0.000 0.452 35 A N 1.454 124.125 122.820 -0.248 0.000 1.968 35 A HA 0.063 4.383 4.320 0.001 0.000 0.217 35 A C 2.394 179.820 177.584 -0.263 0.000 1.169 35 A CA 1.598 53.507 52.037 -0.213 0.000 0.638 35 A CB -0.433 18.447 19.000 -0.200 0.000 0.812 35 A HN 0.245 nan 8.150 nan 0.000 0.446 36 A N 0.114 122.653 122.820 -0.470 0.000 1.933 36 A HA -0.153 4.168 4.320 0.001 0.000 0.218 36 A C 2.099 179.523 177.584 -0.267 0.000 1.175 36 A CA 1.815 53.502 52.037 -0.583 0.000 0.628 36 A CB -0.373 17.951 19.000 -1.126 0.000 0.814 36 A HN 0.537 nan 8.150 nan 0.000 0.444 37 K N -0.233 120.042 120.400 -0.209 0.000 2.057 37 K HA -0.089 4.231 4.320 0.001 0.000 0.206 37 K C 2.035 178.602 176.600 -0.054 0.000 1.050 37 K CA 1.475 57.707 56.287 -0.092 0.000 0.935 37 K CB -0.532 31.921 32.500 -0.078 0.000 0.715 37 K HN 0.507 nan 8.250 nan 0.000 0.439 38 V N 0.377 120.248 119.914 -0.071 0.000 2.287 38 V HA -0.224 3.897 4.120 0.001 0.000 0.248 38 V C 1.857 177.943 176.094 -0.014 0.000 1.053 38 V CA 1.694 63.970 62.300 -0.040 0.000 1.027 38 V CB -0.414 31.379 31.823 -0.049 0.000 0.646 38 V HN 0.156 nan 8.190 nan 0.000 0.447 39 E N 1.214 121.407 120.200 -0.011 0.000 2.110 39 E HA -0.075 4.276 4.350 0.001 0.000 0.193 39 E C 2.397 179.039 176.600 0.070 0.000 0.988 39 E CA 1.714 58.137 56.400 0.039 0.000 0.804 39 E CB -0.693 29.052 29.700 0.076 0.000 0.745 39 E HN 0.760 nan 8.360 nan 0.000 0.458 40 A N 1.406 124.273 122.820 0.077 0.000 1.929 40 A HA 0.008 4.329 4.320 0.001 0.000 0.216 40 A C 2.424 180.041 177.584 0.055 0.000 1.176 40 A CA 1.707 53.802 52.037 0.097 0.000 0.628 40 A CB -0.497 18.574 19.000 0.118 0.000 0.816 40 A HN 0.252 nan 8.150 nan 0.000 0.444 41 A N 0.050 122.889 122.820 0.032 0.000 1.908 41 A HA -0.212 4.108 4.320 0.001 0.000 0.218 41 A C 2.146 179.742 177.584 0.021 0.000 1.181 41 A CA 2.102 54.151 52.037 0.020 0.000 0.627 41 A CB -0.462 18.542 19.000 0.007 0.000 0.818 41 A HN 0.563 nan 8.150 nan 0.000 0.445 42 K N -0.816 119.599 120.400 0.025 0.000 2.025 42 K HA -0.105 4.215 4.320 0.001 0.000 0.207 42 K C 1.937 178.557 176.600 0.033 0.000 1.049 42 K CA 1.451 57.754 56.287 0.026 0.000 0.933 42 K CB -0.295 32.222 32.500 0.029 0.000 0.714 42 K HN 0.326 nan 8.250 nan 0.000 0.438 43 L N 2.035 123.284 121.223 0.043 0.000 2.083 43 L HA -0.170 4.171 4.340 0.001 0.000 0.209 43 L C 2.232 179.116 176.870 0.023 0.000 1.083 43 L CA 1.868 56.733 54.840 0.041 0.000 0.752 43 L CB -0.448 41.640 42.059 0.049 0.000 0.899 43 L HN 0.313 nan 8.230 nan 0.000 0.433 44 E N -0.773 119.442 120.200 0.024 0.000 2.058 44 E HA -0.258 4.093 4.350 0.001 0.000 0.194 44 E C 1.961 178.567 176.600 0.011 0.000 0.997 44 E CA 1.316 57.726 56.400 0.017 0.000 0.801 44 E CB 0.070 29.784 29.700 0.024 0.000 0.746 44 E HN 0.311 nan 8.360 nan 0.000 0.450 45 K N 0.445 120.850 120.400 0.008 0.000 2.026 45 K HA -0.120 4.200 4.320 0.001 0.000 0.208 45 K C 2.238 178.827 176.600 -0.019 0.000 1.048 45 K CA 1.094 57.379 56.287 -0.004 0.000 0.929 45 K CB -0.542 31.955 32.500 -0.006 0.000 0.713 45 K HN 0.328 nan 8.250 nan 0.000 0.439 46 I N 1.182 121.750 120.570 -0.002 0.000 2.163 46 I HA -0.276 3.895 4.170 0.001 0.000 0.243 46 I C 2.116 178.225 176.117 -0.014 0.000 1.085 46 I CA 1.175 62.476 61.300 0.001 0.000 1.347 46 I CB -0.327 37.733 38.000 0.100 0.000 1.044 46 I HN 0.024 nan 8.210 nan 0.000 0.408 47 L N 0.482 121.706 121.223 0.001 0.000 2.549 47 L HA -0.079 4.262 4.340 0.001 0.000 0.229 47 L C 2.352 179.267 176.870 0.075 0.000 1.158 47 L CA 0.404 55.212 54.840 -0.053 0.000 0.842 47 L CB -0.509 41.419 42.059 -0.219 0.000 0.952 47 L HN 0.233 nan 8.230 nan 0.000 0.452 48 A N -1.107 121.733 122.820 0.033 0.000 2.251 48 A HA 0.069 4.390 4.320 0.001 0.000 0.209 48 A C 1.050 178.639 177.584 0.009 0.000 1.187 48 A CA 0.185 52.252 52.037 0.050 0.000 0.823 48 A CB -0.362 18.648 19.000 0.015 0.000 0.846 48 A HN 0.212 nan 8.150 nan 0.000 0.486 49 T N 1.181 115.690 114.554 -0.075 0.000 2.884 49 T HA 0.258 4.608 4.350 0.001 0.000 0.298 49 T C -0.573 174.105 174.700 -0.037 0.000 0.998 49 T CA -0.006 61.977 62.100 -0.196 0.000 1.124 49 T CB 0.928 69.406 68.868 -0.650 0.000 0.931 49 T HN 0.277 nan 8.240 nan 0.000 0.531 50 D N 2.026 122.420 120.400 -0.010 0.000 2.274 50 D HA 0.189 4.829 4.640 0.001 0.000 0.239 50 D C 1.333 177.720 176.300 0.144 0.000 1.104 50 D CA -0.759 53.282 54.000 0.068 0.000 0.840 50 D CB 1.283 42.104 40.800 0.036 0.000 1.100 50 D HN 0.274 nan 8.370 nan 0.000 0.477 51 V N 2.914 122.988 119.914 0.266 0.000 2.809 51 V HA -0.018 4.102 4.120 0.001 0.000 0.256 51 V C 1.983 178.294 176.094 0.362 0.000 1.080 51 V CA 1.402 63.951 62.300 0.414 0.000 1.102 51 V CB -0.841 31.267 31.823 0.474 0.000 0.705 51 V HN 0.527 nan 8.190 nan 0.000 0.475 52 A N 1.830 124.786 122.820 0.227 0.000 1.870 52 A HA -0.188 4.132 4.320 0.001 0.000 0.219 52 A C 0.744 178.445 177.584 0.195 0.000 1.224 52 A CA 2.709 54.861 52.037 0.191 0.000 0.650 52 A CB -2.264 16.799 19.000 0.104 0.000 0.836 52 A HN 0.654 nan 8.150 nan 0.000 0.454 53 P HA 0.093 nan 4.420 nan 0.000 0.242 53 P C 0.863 178.211 177.300 0.080 0.000 1.197 53 P CA 0.403 63.565 63.100 0.102 0.000 0.765 53 P CB 0.005 31.741 31.700 0.060 0.000 0.936 54 L N -2.445 118.820 121.223 0.071 0.000 2.554 54 L HA 0.088 4.428 4.340 0.001 0.000 0.226 54 L C 0.354 176.968 176.870 -0.425 0.000 1.137 54 L CA 0.533 55.285 54.840 -0.147 0.000 0.863 54 L CB -0.213 41.743 42.059 -0.171 0.000 0.985 54 L HN -0.071 nan 8.230 nan 0.000 0.451 55 F N 0.422 120.483 119.950 0.184 0.000 2.597 55 F HA 0.314 4.841 4.527 0.001 0.000 0.336 55 F C -2.076 173.983 175.800 0.431 0.000 1.432 55 F CA -2.291 55.856 58.000 0.245 0.000 1.120 55 F CB 0.255 39.184 39.000 -0.118 0.000 1.253 55 F HN -0.127 nan 8.300 nan 0.000 0.546 56 P HA 0.221 nan 4.420 nan 0.000 0.275 56 P C -0.065 177.400 177.300 0.274 0.000 1.228 56 P CA -0.119 63.167 63.100 0.311 0.000 0.786 56 P CB 1.322 33.102 31.700 0.134 0.000 0.927 57 A N 2.132 125.031 122.820 0.132 0.000 2.587 57 A HA 0.351 4.672 4.320 0.001 0.000 0.233 57 A C 1.473 178.815 177.584 -0.403 0.000 1.049 57 A CA 0.980 52.797 52.037 -0.366 0.000 0.754 57 A CB -1.475 17.425 19.000 -0.167 0.000 0.977 57 A HN 0.958 nan 8.150 nan 0.000 0.509 58 G N 0.865 109.265 108.800 -0.666 0.000 2.141 58 G HA2 -0.157 3.803 3.960 0.001 0.000 0.231 58 G HA3 -0.157 3.803 3.960 0.001 0.000 0.231 58 G C 0.477 175.159 174.900 -0.363 0.000 0.984 58 G CA 1.041 45.889 45.100 -0.419 0.000 0.660 58 G HN 2.118 nan 8.290 nan 0.000 0.525 59 T N -0.854 113.404 114.554 -0.493 0.000 3.269 59 T HA 0.615 4.966 4.350 0.001 0.000 0.269 59 T C 0.895 175.541 174.700 -0.090 0.000 0.993 59 T CA 0.710 62.703 62.100 -0.178 0.000 0.909 59 T CB 0.443 69.343 68.868 0.052 0.000 1.115 59 T HN 1.311 nan 8.240 nan 0.000 0.543 60 S N 0.921 116.457 115.700 -0.273 0.000 2.669 60 S HA 0.380 4.851 4.470 0.001 0.000 0.270 60 S C 1.610 176.240 174.600 0.049 0.000 1.225 60 S CA -0.081 58.130 58.200 0.018 0.000 0.991 60 S CB 1.337 64.526 63.200 -0.018 0.000 0.987 60 S HN 0.415 nan 8.310 nan 0.000 0.552 61 S N -0.115 115.649 115.700 0.107 0.000 2.500 61 S HA -0.116 4.355 4.470 0.001 0.000 0.239 61 S C 1.518 176.139 174.600 0.036 0.000 0.989 61 S CA 1.131 59.375 58.200 0.073 0.000 0.951 61 S CB -1.431 61.819 63.200 0.083 0.000 0.759 61 S HN 0.955 nan 8.310 nan 0.000 0.523 62 T N -1.029 113.537 114.554 0.020 0.000 3.044 62 T HA 0.106 4.456 4.350 0.001 0.000 0.255 62 T C 1.254 175.938 174.700 -0.026 0.000 1.073 62 T CA 0.594 62.694 62.100 -0.000 0.000 1.125 62 T CB -0.229 68.640 68.868 0.002 0.000 0.908 62 T HN 0.285 nan 8.240 nan 0.000 0.480 63 D N 1.538 121.906 120.400 -0.054 0.000 2.183 63 D HA 0.117 4.757 4.640 0.001 0.000 0.205 63 D C 0.587 176.861 176.300 -0.043 0.000 0.962 63 D CA 0.725 54.682 54.000 -0.071 0.000 0.849 63 D CB 0.294 41.016 40.800 -0.130 0.000 0.978 63 D HN 0.382 nan 8.370 nan 0.000 0.488 64 L N 1.777 122.985 121.223 -0.025 0.000 2.581 64 L HA 0.311 4.652 4.340 0.001 0.000 0.241 64 L C -2.574 174.305 176.870 0.014 0.000 1.265 64 L CA -1.703 53.134 54.840 -0.004 0.000 0.954 64 L CB 1.610 43.671 42.059 0.003 0.000 1.269 64 L HN -0.369 nan 8.230 nan 0.000 0.475 65 P HA 0.016 nan 4.420 nan 0.000 0.258 65 P C 1.108 178.421 177.300 0.022 0.000 1.187 65 P CA 0.958 64.068 63.100 0.016 0.000 0.767 65 P CB 0.713 32.418 31.700 0.009 0.000 0.770 66 G N 3.200 112.017 108.800 0.029 0.000 2.184 66 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 66 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 66 G C 1.002 175.927 174.900 0.042 0.000 0.975 66 G CA -0.074 45.044 45.100 0.031 0.000 0.642 66 G HN 0.508 nan 8.290 nan 0.000 0.536 67 Q N -0.551 119.277 119.800 0.047 0.000 2.402 67 Q HA 0.204 4.544 4.340 0.001 0.000 0.206 67 Q C 1.120 177.172 176.000 0.087 0.000 0.919 67 Q CA 1.459 57.297 55.803 0.058 0.000 0.923 67 Q CB 0.909 29.674 28.738 0.045 0.000 1.048 67 Q HN 0.633 nan 8.270 nan 0.000 0.515 68 T N -1.091 113.518 114.554 0.092 0.000 2.769 68 T HA 0.261 4.611 4.350 0.001 0.000 0.306 68 T C -0.793 173.971 174.700 0.108 0.000 1.400 68 T CA -0.445 61.731 62.100 0.127 0.000 1.007 68 T CB 1.503 70.468 68.868 0.161 0.000 1.392 68 T HN -0.029 nan 8.240 nan 0.000 0.500 69 E N 0.536 120.803 120.200 0.111 0.000 2.526 69 E HA 0.384 4.734 4.350 0.001 0.000 0.208 69 E C 0.457 177.141 176.600 0.140 0.000 0.997 69 E CA -0.282 56.167 56.400 0.082 0.000 0.961 69 E CB 0.727 30.429 29.700 0.003 0.000 1.030 69 E HN 0.698 nan 8.360 nan 0.000 0.483 70 A N 2.391 125.346 122.820 0.225 0.000 2.515 70 A HA 0.013 4.334 4.320 0.001 0.000 0.263 70 A C 0.133 177.893 177.584 0.293 0.000 1.096 70 A CA 0.289 52.500 52.037 0.290 0.000 0.769 70 A CB -0.063 19.223 19.000 0.477 0.000 1.040 70 A HN 0.024 nan 8.150 nan 0.000 0.505 71 K N 2.109 122.642 120.400 0.222 0.000 2.295 71 K HA 0.276 4.596 4.320 0.001 0.000 0.270 71 K C 1.281 178.084 176.600 0.338 0.000 1.011 71 K CA 0.355 56.778 56.287 0.226 0.000 0.953 71 K CB 0.884 33.494 32.500 0.183 0.000 0.956 71 K HN 0.738 nan 8.250 nan 0.000 0.477 72 A N 2.360 125.364 122.820 0.307 0.000 2.172 72 A HA -0.123 4.197 4.320 0.001 0.000 0.216 72 A C 2.028 179.813 177.584 0.334 0.000 1.154 72 A CA 1.705 53.966 52.037 0.373 0.000 0.701 72 A CB -0.494 18.604 19.000 0.163 0.000 0.789 72 A HN 0.829 nan 8.150 nan 0.000 0.465 73 A N 0.391 123.351 122.820 0.233 0.000 1.972 73 A HA -0.116 4.205 4.320 0.001 0.000 0.219 73 A C 2.002 179.654 177.584 0.115 0.000 1.169 73 A CA 1.399 53.560 52.037 0.207 0.000 0.635 73 A CB -0.575 18.572 19.000 0.246 0.000 0.810 73 A HN 0.523 nan 8.150 nan 0.000 0.446 74 I N -1.362 119.138 120.570 -0.117 0.000 2.087 74 I HA -0.349 3.821 4.170 0.001 0.000 0.240 74 I C 2.365 178.087 176.117 -0.658 0.000 1.054 74 I CA 1.602 62.391 61.300 -0.852 0.000 1.311 74 I CB -0.404 36.632 38.000 -1.608 0.000 1.024 74 I HN 0.560 nan 8.210 nan 0.000 0.402 75 W N 0.319 121.478 121.300 -0.235 0.000 2.611 75 W HA -0.000 4.660 4.660 0.001 0.000 0.251 75 W C 2.312 178.784 176.519 -0.078 0.000 1.265 75 W CA 0.797 58.057 57.345 -0.141 0.000 1.295 75 W CB -0.400 29.009 29.460 -0.085 0.000 1.129 75 W HN 0.226 nan 8.180 nan 0.000 0.630 76 A N -0.226 122.655 122.820 0.102 0.000 2.220 76 A HA 0.052 4.373 4.320 0.001 0.000 0.211 76 A C 0.986 178.597 177.584 0.045 0.000 1.176 76 A CA 0.395 52.483 52.037 0.084 0.000 0.834 76 A CB -0.314 18.747 19.000 0.101 0.000 0.868 76 A HN 0.136 nan 8.150 nan 0.000 0.488 77 N N -0.711 117.983 118.700 -0.010 0.000 2.588 77 N HA 0.112 4.852 4.740 0.001 0.000 0.298 77 N C 0.480 175.932 175.510 -0.096 0.000 1.718 77 N CA -0.181 52.871 53.050 0.004 0.000 0.888 77 N CB 0.886 39.461 38.487 0.147 0.000 1.389 77 N HN 0.196 nan 8.380 nan 0.000 0.491 78 M N 1.088 120.618 119.600 -0.116 0.000 2.144 78 M HA -0.135 4.345 4.480 0.001 0.000 0.260 78 M C 1.305 177.578 176.300 -0.046 0.000 1.067 78 M CA 1.785 57.007 55.300 -0.130 0.000 1.095 78 M CB -0.171 32.375 32.600 -0.091 0.000 1.365 78 M HN 0.093 nan 8.290 nan 0.000 0.406 79 D N -0.761 119.625 120.400 -0.023 0.000 2.183 79 D HA -0.138 4.502 4.640 0.001 0.000 0.203 79 D C 1.515 177.806 176.300 -0.016 0.000 0.969 79 D CA 1.397 55.389 54.000 -0.015 0.000 0.842 79 D CB -0.238 40.559 40.800 -0.005 0.000 0.957 79 D HN 0.524 nan 8.370 nan 0.000 0.484 80 D N -0.664 119.741 120.400 0.009 0.000 2.183 80 D HA -0.138 4.502 4.640 0.001 0.000 0.203 80 D C 1.804 178.110 176.300 0.010 0.000 0.969 80 D CA 0.351 54.375 54.000 0.041 0.000 0.842 80 D CB -0.063 40.814 40.800 0.129 0.000 0.957 80 D HN 0.008 nan 8.370 nan 0.000 0.484 81 F N 0.672 120.469 119.950 -0.255 0.000 2.113 81 F HA 0.069 4.596 4.527 0.001 0.000 0.297 81 F C 2.208 177.849 175.800 -0.265 0.000 1.103 81 F CA 1.933 59.671 58.000 -0.437 0.000 1.248 81 F CB -0.681 37.867 39.000 -0.752 0.000 0.999 81 F HN 0.021 nan 8.300 nan 0.000 0.475 82 G N -0.364 108.318 108.800 -0.196 0.000 2.418 82 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 82 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 82 G C 1.837 176.624 174.900 -0.188 0.000 1.158 82 G CA 0.845 45.827 45.100 -0.197 0.000 0.771 82 G HN 0.607 nan 8.290 nan 0.000 0.545 83 A N 0.874 123.617 122.820 -0.128 0.000 1.902 83 A HA -0.020 4.300 4.320 0.001 0.000 0.217 83 A C 2.291 179.804 177.584 -0.118 0.000 1.181 83 A CA 1.944 53.925 52.037 -0.094 0.000 0.623 83 A CB -0.365 18.604 19.000 -0.051 0.000 0.818 83 A HN 0.372 nan 8.150 nan 0.000 0.443 84 K N -0.832 119.473 120.400 -0.158 0.000 2.209 84 K HA -0.085 4.235 4.320 0.001 0.000 0.204 84 K C 2.017 178.484 176.600 -0.221 0.000 1.048 84 K CA 0.920 57.105 56.287 -0.170 0.000 0.940 84 K CB -0.317 32.091 32.500 -0.154 0.000 0.729 84 K HN 0.493 nan 8.250 nan 0.000 0.451 85 G N 2.319 110.935 108.800 -0.307 0.000 2.403 85 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 85 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 85 G C 1.458 176.341 174.900 -0.029 0.000 1.154 85 G CA 0.461 45.430 45.100 -0.218 0.000 0.784 85 G HN 0.171 nan 8.290 nan 0.000 0.538 86 K N 1.524 121.873 120.400 -0.084 0.000 2.103 86 K HA 0.171 4.492 4.320 0.001 0.000 0.204 86 K C 2.472 179.082 176.600 0.016 0.000 1.052 86 K CA 1.450 57.709 56.287 -0.045 0.000 0.945 86 K CB -0.760 31.692 32.500 -0.081 0.000 0.722 86 K HN 0.141 nan 8.250 nan 0.000 0.443 87 A N 2.389 125.196 122.820 -0.022 0.000 1.908 87 A HA -0.178 4.143 4.320 0.001 0.000 0.218 87 A C 2.386 179.967 177.584 -0.005 0.000 1.181 87 A CA 2.036 54.061 52.037 -0.021 0.000 0.627 87 A CB -0.629 18.343 19.000 -0.047 0.000 0.818 87 A HN 0.570 nan 8.150 nan 0.000 0.445 88 M N -1.680 117.917 119.600 -0.004 0.000 2.175 88 M HA -0.191 4.290 4.480 0.001 0.000 0.264 88 M C 2.028 178.324 176.300 -0.006 0.000 1.063 88 M CA 2.174 57.461 55.300 -0.021 0.000 1.119 88 M CB -0.319 32.248 32.600 -0.055 0.000 1.377 88 M HN 0.563 nan 8.290 nan 0.000 0.415 89 H N 0.609 119.662 119.070 -0.028 0.000 2.321 89 H HA -0.113 4.444 4.556 0.001 0.000 0.300 89 H C 1.861 177.185 175.328 -0.007 0.000 1.087 89 H CA 2.377 58.422 56.048 -0.005 0.000 1.319 89 H CB -0.201 29.560 29.762 -0.002 0.000 1.379 89 H HN 0.518 nan 8.280 nan 0.000 0.501 90 E N 0.008 120.274 120.200 0.109 0.000 2.058 90 E HA -0.211 4.140 4.350 0.001 0.000 0.194 90 E C 2.402 179.013 176.600 0.019 0.000 0.997 90 E CA 0.987 57.417 56.400 0.050 0.000 0.801 90 E CB -0.168 29.549 29.700 0.028 0.000 0.746 90 E HN 0.510 nan 8.360 nan 0.000 0.450 91 A N 1.118 123.937 122.820 -0.000 0.000 1.933 91 A HA -0.114 4.206 4.320 0.001 0.000 0.218 91 A C 2.414 179.980 177.584 -0.030 0.000 1.175 91 A CA 1.713 53.736 52.037 -0.023 0.000 0.628 91 A CB -1.132 17.844 19.000 -0.039 0.000 0.814 91 A HN 0.369 nan 8.150 nan 0.000 0.444 92 G N -0.524 108.255 108.800 -0.035 0.000 2.418 92 G HA2 0.024 3.985 3.960 0.001 0.000 0.217 92 G HA3 0.024 3.985 3.960 0.001 0.000 0.217 92 G C 1.531 176.429 174.900 -0.004 0.000 1.158 92 G CA 1.184 46.261 45.100 -0.039 0.000 0.771 92 G HN 0.705 nan 8.290 nan 0.000 0.545 93 G N 0.990 109.797 108.800 0.011 0.000 2.432 93 G HA2 0.059 4.019 3.960 0.001 0.000 0.219 93 G HA3 0.059 4.019 3.960 0.001 0.000 0.219 93 G C 1.985 176.906 174.900 0.035 0.000 1.135 93 G CA 1.445 46.563 45.100 0.030 0.000 0.767 93 G HN 0.645 nan 8.290 nan 0.000 0.550 94 A N 0.050 122.882 122.820 0.021 0.000 1.969 94 A HA 0.139 4.459 4.320 0.001 0.000 0.218 94 A C 2.561 180.167 177.584 0.038 0.000 1.169 94 A CA 1.664 53.714 52.037 0.022 0.000 0.635 94 A CB -0.371 18.629 19.000 0.001 0.000 0.810 94 A HN 0.245 nan 8.150 nan 0.000 0.445 95 V N 0.192 120.119 119.914 0.022 0.000 2.323 95 V HA -0.219 3.902 4.120 0.001 0.000 0.244 95 V C 2.395 178.604 176.094 0.192 0.000 1.041 95 V CA 1.814 64.138 62.300 0.040 0.000 1.025 95 V CB -0.674 31.111 31.823 -0.062 0.000 0.656 95 V HN 0.567 nan 8.190 nan 0.000 0.451 96 I N 0.815 121.465 120.570 0.133 0.000 2.163 96 I HA -0.259 3.912 4.170 0.001 0.000 0.243 96 I C 2.697 178.892 176.117 0.130 0.000 1.085 96 I CA 1.650 63.030 61.300 0.134 0.000 1.347 96 I CB -0.653 37.395 38.000 0.079 0.000 1.044 96 I HN 0.288 nan 8.210 nan 0.000 0.408 97 A N 0.732 123.614 122.820 0.104 0.000 1.933 97 A HA -0.141 4.180 4.320 0.001 0.000 0.218 97 A C 2.542 180.196 177.584 0.117 0.000 1.175 97 A CA 1.864 53.954 52.037 0.088 0.000 0.628 97 A CB -0.777 18.262 19.000 0.063 0.000 0.814 97 A HN 0.445 nan 8.150 nan 0.000 0.444 98 A N -0.103 122.818 122.820 0.167 0.000 1.873 98 A HA 0.191 4.511 4.320 0.001 0.000 0.215 98 A C 2.530 180.280 177.584 0.277 0.000 1.186 98 A CA 2.042 54.209 52.037 0.217 0.000 0.616 98 A CB -1.098 18.067 19.000 0.275 0.000 0.823 98 A HN 1.063 nan 8.150 nan 0.000 0.442 99 A N 0.141 123.170 122.820 0.348 0.000 1.908 99 A HA -0.201 4.119 4.320 0.001 0.000 0.218 99 A C 1.927 179.570 177.584 0.097 0.000 1.181 99 A CA 1.676 53.816 52.037 0.172 0.000 0.627 99 A CB -0.651 18.394 19.000 0.076 0.000 0.818 99 A HN 0.597 nan 8.150 nan 0.000 0.445 100 N N -0.042 118.714 118.700 0.093 0.000 2.396 100 N HA -0.017 4.724 4.740 0.001 0.000 0.180 100 N C 1.655 177.202 175.510 0.063 0.000 1.028 100 N CA 1.040 54.123 53.050 0.056 0.000 0.893 100 N CB -0.164 38.352 38.487 0.047 0.000 0.967 100 N HN 0.494 nan 8.380 nan 0.000 0.440 101 A N 0.400 123.271 122.820 0.085 0.000 2.167 101 A HA 0.265 4.586 4.320 0.001 0.000 0.214 101 A C 1.579 179.214 177.584 0.086 0.000 1.151 101 A CA 0.941 53.020 52.037 0.071 0.000 0.735 101 A CB -0.332 18.706 19.000 0.064 0.000 0.802 101 A HN 0.292 nan 8.150 nan 0.000 0.467 102 G N -0.256 108.631 108.800 0.146 0.000 2.153 102 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 102 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 102 G C -0.096 174.913 174.900 0.182 0.000 0.994 102 G CA 0.444 45.683 45.100 0.231 0.000 0.698 102 G HN 0.613 nan 8.290 nan 0.000 0.521 103 D N 0.149 120.570 120.400 0.036 0.000 2.347 103 D HA 0.513 5.153 4.640 0.001 0.000 0.235 103 D C 1.603 177.537 176.300 -0.610 0.000 1.149 103 D CA 0.463 54.351 54.000 -0.187 0.000 0.850 103 D CB 0.489 41.248 40.800 -0.068 0.000 1.061 103 D HN 0.123 nan 8.370 nan 0.000 0.487 104 G N 3.318 111.491 108.800 -1.044 0.000 2.433 104 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 104 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 104 G C 1.397 176.012 174.900 -0.475 0.000 1.186 104 G CA 1.079 45.353 45.100 -1.375 0.000 0.779 104 G HN 0.609 nan 8.290 nan 0.000 0.543 105 A N 1.380 124.041 122.820 -0.265 0.000 1.851 105 A HA 0.137 4.457 4.320 0.001 0.000 0.216 105 A C 2.888 180.430 177.584 -0.069 0.000 1.195 105 A CA 2.850 54.816 52.037 -0.118 0.000 0.622 105 A CB -1.146 17.802 19.000 -0.087 0.000 0.831 105 A HN 0.998 nan 8.150 nan 0.000 0.444 106 A N -1.389 121.394 122.820 -0.062 0.000 1.892 106 A HA -0.160 4.161 4.320 0.001 0.000 0.218 106 A C 2.083 179.696 177.584 0.048 0.000 1.188 106 A CA 1.936 53.970 52.037 -0.006 0.000 0.631 106 A CB -0.832 18.175 19.000 0.011 0.000 0.822 106 A HN 0.703 nan 8.150 nan 0.000 0.447 107 F N 0.990 120.894 119.950 -0.078 0.000 2.095 107 F HA -0.070 4.457 4.527 0.001 0.000 0.298 107 F C 2.386 178.203 175.800 0.028 0.000 1.104 107 F CA 1.576 59.596 58.000 0.033 0.000 1.232 107 F CB -0.791 38.327 39.000 0.195 0.000 0.987 107 F HN 0.208 nan 8.300 nan 0.000 0.475 108 G N -0.604 108.226 108.800 0.050 0.000 2.418 108 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 108 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 108 G C 1.817 176.671 174.900 -0.076 0.000 1.158 108 G CA 0.845 45.930 45.100 -0.024 0.000 0.771 108 G HN 0.602 nan 8.290 nan 0.000 0.545 109 A N 1.102 123.887 122.820 -0.058 0.000 1.898 109 A HA 0.333 4.653 4.320 0.001 0.000 0.216 109 A C 2.811 180.348 177.584 -0.079 0.000 1.181 109 A CA 2.135 54.139 52.037 -0.056 0.000 0.620 109 A CB -0.763 18.214 19.000 -0.038 0.000 0.819 109 A HN 0.758 nan 8.150 nan 0.000 0.442 110 A N -0.556 122.205 122.820 -0.098 0.000 1.902 110 A HA -0.041 4.279 4.320 0.001 0.000 0.217 110 A C 2.122 179.607 177.584 -0.165 0.000 1.181 110 A CA 1.710 53.680 52.037 -0.113 0.000 0.623 110 A CB -0.608 18.333 19.000 -0.098 0.000 0.818 110 A HN 0.581 nan 8.150 nan 0.000 0.443 111 L N -0.654 120.410 121.223 -0.264 0.000 2.046 111 L HA -0.182 4.158 4.340 0.001 0.000 0.208 111 L C 2.488 179.272 176.870 -0.143 0.000 1.077 111 L CA 2.492 57.172 54.840 -0.266 0.000 0.747 111 L CB -0.646 41.196 42.059 -0.362 0.000 0.896 111 L HN 0.446 nan 8.230 nan 0.000 0.432 112 Q N -0.276 119.458 119.800 -0.111 0.000 2.135 112 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 112 Q C 2.169 178.132 176.000 -0.061 0.000 0.981 112 Q CA 1.957 57.718 55.803 -0.069 0.000 0.856 112 Q CB -0.038 28.668 28.738 -0.054 0.000 0.902 112 Q HN 0.492 nan 8.270 nan 0.000 0.425 113 K N -0.694 119.666 120.400 -0.067 0.000 2.031 113 K HA -0.104 4.216 4.320 0.001 0.000 0.205 113 K C 1.942 178.507 176.600 -0.059 0.000 1.049 113 K CA 1.045 57.299 56.287 -0.056 0.000 0.939 113 K CB -0.320 32.149 32.500 -0.051 0.000 0.717 113 K HN 0.144 nan 8.250 nan 0.000 0.438 114 L N 1.353 122.533 121.223 -0.072 0.000 2.013 114 L HA -0.130 4.211 4.340 0.001 0.000 0.212 114 L C 2.128 178.962 176.870 -0.060 0.000 1.073 114 L CA 2.187 56.986 54.840 -0.069 0.000 0.753 114 L CB -1.113 40.897 42.059 -0.082 0.000 0.890 114 L HN 0.249 nan 8.230 nan 0.000 0.432 115 G N -1.084 107.683 108.800 -0.056 0.000 2.469 115 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 115 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 115 G C 1.524 176.406 174.900 -0.031 0.000 1.150 115 G CA 0.718 45.796 45.100 -0.035 0.000 0.763 115 G HN 0.630 nan 8.290 nan 0.000 0.561 116 G N 0.343 109.120 108.800 -0.039 0.000 2.432 116 G HA2 -0.148 3.812 3.960 0.001 0.000 0.219 116 G HA3 -0.148 3.812 3.960 0.001 0.000 0.219 116 G C 1.980 176.848 174.900 -0.054 0.000 1.135 116 G CA 2.109 47.186 45.100 -0.038 0.000 0.767 116 G HN 0.631 nan 8.290 nan 0.000 0.550 117 T N -1.632 112.883 114.554 -0.066 0.000 2.915 117 T HA -0.134 4.216 4.350 0.001 0.000 0.269 117 T C 2.296 176.912 174.700 -0.140 0.000 1.071 117 T CA 1.411 63.457 62.100 -0.090 0.000 1.132 117 T CB -0.725 68.094 68.868 -0.082 0.000 0.878 117 T HN 0.264 nan 8.240 nan 0.000 0.479 118 C N 1.387 120.611 119.300 -0.127 0.000 2.462 118 C HA 0.121 4.581 4.460 0.001 0.000 0.278 118 C C 2.758 177.613 174.990 -0.223 0.000 1.253 118 C CA 0.683 59.576 59.018 -0.208 0.000 1.713 118 C CB -0.930 26.801 27.740 -0.015 0.000 2.049 118 C HN 0.628 nan 8.230 nan 0.000 0.477 119 K N 1.522 121.907 120.400 -0.025 0.000 2.020 119 K HA -0.203 4.117 4.320 0.001 0.000 0.212 119 K C 2.184 178.765 176.600 -0.031 0.000 1.050 119 K CA 1.916 58.220 56.287 0.028 0.000 0.929 119 K CB -0.448 32.061 32.500 0.014 0.000 0.714 119 K HN 0.405 nan 8.250 nan 0.000 0.443 120 A N 0.832 123.611 122.820 -0.069 0.000 1.948 120 A HA -0.249 4.072 4.320 0.001 0.000 0.220 120 A C 2.505 180.036 177.584 -0.088 0.000 1.177 120 A CA 1.970 53.962 52.037 -0.074 0.000 0.636 120 A CB -1.203 17.755 19.000 -0.071 0.000 0.815 120 A HN 0.656 nan 8.150 nan 0.000 0.449 121 C N -1.499 117.725 119.300 -0.127 0.000 2.544 121 C HA 0.040 4.501 4.460 0.001 0.000 0.280 121 C C 2.549 177.542 174.990 0.004 0.000 1.295 121 C CA 1.072 60.052 59.018 -0.063 0.000 1.702 121 C CB -1.394 26.229 27.740 -0.195 0.000 2.090 121 C HN 0.771 nan 8.230 nan 0.000 0.493 122 H N 0.249 119.327 119.070 0.012 0.000 2.422 122 H HA -0.147 4.409 4.556 0.001 0.000 0.298 122 H C 1.747 177.049 175.328 -0.042 0.000 1.098 122 H CA 1.821 57.869 56.048 0.000 0.000 1.315 122 H CB -0.050 29.697 29.762 -0.025 0.000 1.382 122 H HN 0.492 nan 8.280 nan 0.000 0.523 123 D N 0.285 120.708 120.400 0.039 0.000 2.104 123 D HA -0.125 4.516 4.640 0.001 0.000 0.194 123 D C 1.543 177.765 176.300 -0.130 0.000 0.994 123 D CA 1.271 55.246 54.000 -0.041 0.000 0.830 123 D CB -0.193 40.573 40.800 -0.058 0.000 0.959 123 D HN 0.434 nan 8.370 nan 0.000 0.452 124 D N -1.311 118.918 120.400 -0.285 0.000 2.301 124 D HA -0.032 4.609 4.640 0.001 0.000 0.206 124 D C 0.964 176.865 176.300 -0.665 0.000 0.979 124 D CA 0.539 54.187 54.000 -0.587 0.000 0.874 124 D CB 0.063 40.247 40.800 -1.028 0.000 0.968 124 D HN 0.333 nan 8.370 nan 0.000 0.510 125 Y N -0.007 120.314 120.300 0.035 0.000 2.500 125 Y HA 0.275 4.825 4.550 0.001 0.000 0.246 125 Y C 0.382 176.310 175.900 0.046 0.000 1.146 125 Y CA -0.564 57.550 58.100 0.024 0.000 1.230 125 Y CB 0.407 38.883 38.460 0.028 0.000 1.214 125 Y HN -0.170 nan 8.280 nan 0.000 0.526 126 R N 0.395 120.996 120.500 0.168 0.000 2.651 126 R HA 0.511 4.852 4.340 0.001 0.000 0.278 126 R C -0.798 175.535 176.300 0.055 0.000 1.010 126 R CA -0.707 55.469 56.100 0.127 0.000 0.896 126 R CB 1.615 32.000 30.300 0.140 0.000 1.211 126 R HN 0.132 nan 8.270 nan 0.000 0.456 127 E N 2.292 122.515 120.200 0.038 0.000 2.518 127 E HA 0.550 4.900 4.350 0.001 0.000 0.248 127 E C -1.000 175.589 176.600 -0.018 0.000 1.028 127 E CA -0.996 55.410 56.400 0.012 0.000 0.922 127 E CB 1.451 31.166 29.700 0.026 0.000 1.299 127 E HN 0.796 nan 8.360 nan 0.000 0.457 128 E N -0.086 120.102 120.200 -0.020 0.000 2.398 128 E HA 0.373 4.724 4.350 0.001 0.000 0.280 128 E C -1.684 174.904 176.600 -0.020 0.000 1.122 128 E CA -0.699 55.681 56.400 -0.032 0.000 0.873 128 E CB 1.257 30.922 29.700 -0.059 0.000 1.294 128 E HN 0.533 nan 8.360 nan 0.000 0.435 129 D N 0.000 120.389 120.400 -0.018 0.000 6.856 129 D HA 0.000 4.640 4.640 0.001 0.000 0.175 129 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 129 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683