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 1rcp_1_A 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 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 D N 0.140 120.533 120.400 -0.012 0.000 2.368 2 D HA -0.038 nan 4.640 nan 0.000 0.240 2 D C 1.323 177.613 176.300 -0.016 0.000 1.169 2 D CA -0.361 53.630 54.000 -0.014 0.000 0.906 2 D CB 1.340 42.133 40.800 -0.012 0.000 1.187 2 D HN 0.139 8.502 8.370 -0.011 0.000 0.435 3 T N 0.026 114.568 114.554 -0.019 0.000 2.737 3 T HA -0.367 nan 4.350 nan 0.000 0.269 3 T C 1.862 176.552 174.700 -0.016 0.000 1.040 3 T CA 2.898 64.985 62.100 -0.022 0.000 1.142 3 T CB -0.100 68.752 68.868 -0.028 0.000 0.861 3 T HN 0.137 8.365 8.240 -0.021 0.000 0.456 4 K N 0.687 121.080 120.400 -0.012 0.000 2.103 4 K HA -0.339 nan 4.320 nan 0.000 0.207 4 K C 2.175 178.771 176.600 -0.006 0.000 1.048 4 K CA 3.393 59.677 56.287 -0.006 0.000 0.930 4 K CB -0.162 32.336 32.500 -0.004 0.000 0.716 4 K HN -0.612 7.828 8.250 -0.013 -0.198 0.444 5 E N -0.762 119.431 120.200 -0.011 0.000 2.122 5 E HA -0.155 nan 4.350 nan 0.000 0.190 5 E C 2.142 178.730 176.600 -0.021 0.000 0.977 5 E CA 2.325 58.718 56.400 -0.012 0.000 0.820 5 E CB -0.140 29.553 29.700 -0.012 0.000 0.770 5 E HN -0.511 7.719 8.360 -0.012 0.123 0.462 6 V N -1.235 118.660 119.914 -0.031 0.000 2.427 6 V HA -0.264 nan 4.120 nan 0.000 0.248 6 V C 1.767 177.822 176.094 -0.064 0.000 1.051 6 V CA 3.940 66.206 62.300 -0.056 0.000 1.048 6 V CB -0.999 30.786 31.823 -0.062 0.000 0.666 6 V HN -0.376 7.798 8.190 -0.026 0.000 0.456 7 L N -0.309 120.892 121.223 -0.036 0.000 2.083 7 L HA -0.383 nan 4.340 nan 0.000 0.209 7 L C 2.276 179.153 176.870 0.012 0.000 1.083 7 L CA 3.799 58.632 54.840 -0.012 0.000 0.752 7 L CB -0.812 41.251 42.059 0.007 0.000 0.899 7 L HN 0.299 8.509 8.230 -0.027 0.004 0.433 8 E N -0.838 119.366 120.200 0.007 0.000 2.047 8 E HA -0.418 nan 4.350 nan 0.000 0.191 8 E C 2.192 178.805 176.600 0.021 0.000 0.987 8 E CA 3.262 59.673 56.400 0.019 0.000 0.799 8 E CB -0.089 29.617 29.700 0.010 0.000 0.752 8 E HN -0.501 7.766 8.360 -0.003 0.091 0.449 9 A N -0.826 121.992 122.820 -0.004 0.000 1.858 9 A HA -0.247 nan 4.320 nan 0.000 0.216 9 A C 1.926 179.505 177.584 -0.008 0.000 1.190 9 A CA 3.395 55.423 52.037 -0.014 0.000 0.617 9 A CB -0.652 18.320 19.000 -0.048 0.000 0.827 9 A HN 0.413 8.374 8.150 -0.016 0.179 0.443 10 R N -2.658 117.821 120.500 -0.035 0.000 2.148 10 R HA -0.294 nan 4.340 nan 0.000 0.227 10 R C 2.073 178.495 176.300 0.204 0.000 1.103 10 R CA 3.193 59.289 56.100 -0.005 0.000 0.983 10 R CB -0.419 29.821 30.300 -0.099 0.000 0.874 10 R HN 0.407 8.641 8.270 -0.060 0.000 0.451 11 E N 0.480 120.786 120.200 0.177 0.000 2.072 11 E HA -0.254 nan 4.350 nan 0.000 0.190 11 E C 2.016 178.723 176.600 0.180 0.000 0.982 11 E CA 3.104 59.636 56.400 0.220 0.000 0.803 11 E CB -0.417 29.363 29.700 0.134 0.000 0.755 11 E HN -0.237 8.166 8.360 0.102 0.017 0.453 12 A N -0.240 122.649 122.820 0.114 0.000 1.930 12 A HA -0.207 nan 4.320 nan 0.000 0.217 12 A C 1.696 179.330 177.584 0.083 0.000 1.175 12 A CA 2.902 54.990 52.037 0.085 0.000 0.627 12 A CB -0.784 18.252 19.000 0.060 0.000 0.815 12 A HN -0.278 7.927 8.150 0.092 0.000 0.443 13 Y N 0.013 120.260 120.300 -0.087 0.000 2.070 13 Y HA -0.480 nan 4.550 nan 0.000 0.280 13 Y C 1.778 177.580 175.900 -0.164 0.000 1.148 13 Y CA 3.744 61.726 58.100 -0.197 0.000 1.125 13 Y CB -0.007 38.212 38.460 -0.403 0.000 0.975 13 Y HN -0.149 8.214 8.280 0.139 0.000 0.492 14 F N -3.230 116.765 119.950 0.076 0.000 2.216 14 F HA -0.407 nan 4.527 nan 0.000 0.300 14 F C 2.323 178.113 175.800 -0.018 0.000 1.085 14 F CA 3.524 61.522 58.000 -0.003 0.000 1.326 14 F CB -0.605 38.493 39.000 0.164 0.000 1.027 14 F HN -0.252 8.047 8.300 -0.002 0.000 0.497 15 K N -0.226 120.275 120.400 0.167 0.000 2.097 15 K HA -0.390 nan 4.320 nan 0.000 0.205 15 K C 2.529 179.152 176.600 0.039 0.000 1.050 15 K CA 3.604 59.950 56.287 0.099 0.000 0.938 15 K CB -0.342 32.208 32.500 0.084 0.000 0.718 15 K HN 0.009 8.369 8.250 0.183 0.000 0.442 16 S N 1.189 116.885 115.700 -0.006 0.000 2.368 16 S HA -0.259 nan 4.470 nan 0.000 0.225 16 S C 1.968 176.531 174.600 -0.060 0.000 1.030 16 S CA 3.974 62.153 58.200 -0.037 0.000 0.999 16 S CB -0.353 62.812 63.200 -0.058 0.000 0.844 16 S HN -0.230 8.074 8.310 -0.009 0.000 0.459 17 L N 0.871 122.021 121.223 -0.120 0.000 2.046 17 L HA -0.327 nan 4.340 nan 0.000 0.208 17 L C 1.885 178.752 176.870 -0.004 0.000 1.077 17 L CA 2.980 57.761 54.840 -0.099 0.000 0.747 17 L CB -0.362 41.615 42.059 -0.136 0.000 0.896 17 L HN -0.145 7.902 8.230 -0.181 0.074 0.432 18 G N -2.050 106.774 108.800 0.041 0.000 2.421 18 G HA2 -0.366 nan 3.960 nan 0.000 0.216 18 G HA3 -0.366 nan 3.960 nan 0.000 0.216 18 G C 1.090 176.011 174.900 0.035 0.000 1.171 18 G CA 2.357 47.491 45.100 0.057 0.000 0.775 18 G HN 0.383 8.707 8.290 0.057 0.000 0.543 19 G N 0.187 109.002 108.800 0.026 0.000 2.422 19 G HA2 -0.349 nan 3.960 nan 0.000 0.218 19 G HA3 -0.349 nan 3.960 nan 0.000 0.218 19 G C 0.936 175.848 174.900 0.021 0.000 1.146 19 G CA 1.682 46.795 45.100 0.022 0.000 0.769 19 G HN 0.079 8.384 8.290 0.025 0.000 0.547 20 S N 1.826 117.533 115.700 0.012 0.000 2.355 20 S HA -0.228 nan 4.470 nan 0.000 0.222 20 S C 1.988 176.606 174.600 0.030 0.000 1.031 20 S CA 3.458 61.669 58.200 0.018 0.000 0.993 20 S CB 0.049 63.249 63.200 0.001 0.000 0.859 20 S HN -0.301 7.919 8.310 0.002 0.090 0.453 21 M N 1.582 121.193 119.600 0.018 0.000 2.080 21 M HA -0.364 nan 4.480 nan 0.000 0.260 21 M C 1.930 178.247 176.300 0.029 0.000 1.068 21 M CA 1.920 57.229 55.300 0.015 0.000 1.109 21 M CB -0.898 31.709 32.600 0.013 0.000 1.342 21 M HN 0.265 8.562 8.290 0.011 0.000 0.405 22 K N -0.504 119.915 120.400 0.032 0.000 2.026 22 K HA -0.372 nan 4.320 nan 0.000 0.208 22 K C 1.973 178.600 176.600 0.044 0.000 1.048 22 K CA 3.583 59.890 56.287 0.034 0.000 0.929 22 K CB -0.002 32.517 32.500 0.031 0.000 0.713 22 K HN -0.051 8.217 8.250 0.030 0.000 0.439 23 A N -1.534 121.313 122.820 0.046 0.000 1.902 23 A HA -0.228 nan 4.320 nan 0.000 0.217 23 A C 2.536 180.174 177.584 0.090 0.000 1.181 23 A CA 2.971 55.040 52.037 0.053 0.000 0.623 23 A CB -0.636 18.388 19.000 0.040 0.000 0.818 23 A HN -0.106 8.068 8.150 0.040 0.000 0.443 24 M N -3.007 116.666 119.600 0.123 0.000 2.296 24 M HA -0.381 nan 4.480 nan 0.000 0.265 24 M C 2.293 178.722 176.300 0.216 0.000 1.064 24 M CA 3.940 59.383 55.300 0.238 0.000 1.109 24 M CB -0.190 32.561 32.600 0.251 0.000 1.396 24 M HN 0.289 8.635 8.290 0.093 0.000 0.430 25 T N 2.356 116.975 114.554 0.108 0.000 2.746 25 T HA -0.279 nan 4.350 nan 0.000 0.267 25 T C 1.850 176.614 174.700 0.106 0.000 1.039 25 T CA 5.615 67.763 62.100 0.080 0.000 1.142 25 T CB -0.680 68.213 68.868 0.042 0.000 0.866 25 T HN 0.066 8.242 8.240 0.080 0.112 0.444 26 G N 0.589 109.445 108.800 0.093 0.000 2.408 26 G HA2 -0.243 nan 3.960 nan 0.000 0.217 26 G HA3 -0.243 nan 3.960 nan 0.000 0.217 26 G C 0.931 175.891 174.900 0.101 0.000 1.150 26 G CA 1.901 47.048 45.100 0.078 0.000 0.776 26 G HN -0.473 7.866 8.290 0.082 0.000 0.542 27 V N 2.350 122.347 119.914 0.138 0.000 2.379 27 V HA -0.298 nan 4.120 nan 0.000 0.245 27 V C 2.624 178.883 176.094 0.274 0.000 1.044 27 V CA 3.091 65.465 62.300 0.124 0.000 1.036 27 V CB -0.826 31.025 31.823 0.047 0.000 0.664 27 V HN -0.399 7.791 8.190 0.154 0.093 0.453 28 A N -0.572 122.508 122.820 0.434 0.000 1.940 28 A HA -0.318 nan 4.320 nan 0.000 0.219 28 A C 2.089 179.825 177.584 0.253 0.000 1.176 28 A CA 3.023 55.330 52.037 0.451 0.000 0.631 28 A CB -0.681 18.492 19.000 0.287 0.000 0.814 28 A HN 0.251 8.545 8.150 0.423 0.109 0.446 29 K N -3.291 117.210 120.400 0.168 0.000 2.148 29 K HA -0.210 nan 4.320 nan 0.000 0.204 29 K C -0.003 176.664 176.600 0.111 0.000 1.050 29 K CA 2.038 58.391 56.287 0.110 0.000 0.942 29 K CB 0.316 32.862 32.500 0.076 0.000 0.724 29 K HN -0.335 7.920 8.250 0.161 0.092 0.446 30 A N -1.431 121.462 122.820 0.121 0.000 3.317 30 A HA 0.303 nan 4.320 nan 0.000 0.307 30 A C -0.953 176.691 177.584 0.099 0.000 1.003 30 A CA -0.837 51.257 52.037 0.095 0.000 0.882 30 A CB 0.255 19.282 19.000 0.045 0.000 1.136 30 A HN -0.675 7.427 8.150 0.133 0.128 0.488 31 F N 2.996 122.952 119.950 0.011 0.000 2.580 31 F HA -0.307 nan 4.527 nan 0.000 0.398 31 F C -1.085 174.680 175.800 -0.058 0.000 1.023 31 F CA 1.614 59.597 58.000 -0.029 0.000 1.188 31 F CB 0.631 39.624 39.000 -0.012 0.000 1.005 31 F HN 0.025 8.510 8.300 0.308 0.000 0.546 32 D N 7.941 127.834 120.400 -0.846 0.000 2.575 32 D HA 0.089 nan 4.640 nan 0.000 0.250 32 D C -0.607 175.089 176.300 -1.008 0.000 1.279 32 D CA -0.569 53.052 54.000 -0.631 0.000 0.925 32 D CB 2.197 42.790 40.800 -0.346 0.000 1.261 32 D HN -0.132 7.587 8.370 -1.085 0.000 0.567 33 A N 5.992 128.321 122.820 -0.818 0.000 1.978 33 A HA -0.297 nan 4.320 nan 0.000 0.220 33 A C 1.877 179.237 177.584 -0.374 0.000 1.170 33 A CA 3.047 54.738 52.037 -0.577 0.000 0.636 33 A CB -0.271 18.643 19.000 -0.142 0.000 0.810 33 A HN 0.712 8.554 8.150 -0.514 0.000 0.448 34 E N -1.771 118.258 120.200 -0.285 0.000 2.072 34 E HA -0.271 nan 4.350 nan 0.000 0.191 34 E C 2.295 178.772 176.600 -0.205 0.000 0.985 34 E CA 2.610 58.895 56.400 -0.191 0.000 0.801 34 E CB -0.476 29.142 29.700 -0.137 0.000 0.750 34 E HN -0.370 7.890 8.360 -0.278 -0.066 0.452 35 A N -1.055 121.611 122.820 -0.257 0.000 1.968 35 A HA -0.149 nan 4.320 nan 0.000 0.217 35 A C 2.059 179.496 177.584 -0.245 0.000 1.169 35 A CA 2.739 54.648 52.037 -0.212 0.000 0.638 35 A CB -0.806 18.074 19.000 -0.200 0.000 0.812 35 A HN -0.053 8.218 8.150 -0.303 -0.302 0.446 36 A N -1.313 121.254 122.820 -0.421 0.000 1.877 36 A HA -0.316 nan 4.320 nan 0.000 0.216 36 A C 2.058 179.504 177.584 -0.230 0.000 1.186 36 A CA 3.275 55.022 52.037 -0.484 0.000 0.620 36 A CB -0.722 17.760 19.000 -0.864 0.000 0.822 36 A HN 0.085 7.892 8.150 -0.554 0.011 0.443 37 K N -2.326 117.962 120.400 -0.186 0.000 2.147 37 K HA -0.315 nan 4.320 nan 0.000 0.205 37 K C 2.262 178.828 176.600 -0.056 0.000 1.049 37 K CA 3.339 59.576 56.287 -0.084 0.000 0.936 37 K CB -0.053 32.404 32.500 -0.072 0.000 0.722 37 K HN -0.388 7.718 8.250 -0.239 0.000 0.446 38 V N -2.927 116.942 119.914 -0.074 0.000 2.358 38 V HA -0.279 nan 4.120 nan 0.000 0.246 38 V C 1.786 177.867 176.094 -0.022 0.000 1.047 38 V CA 3.947 66.220 62.300 -0.045 0.000 1.035 38 V CB -0.899 30.892 31.823 -0.053 0.000 0.658 38 V HN -0.198 7.831 8.190 -0.111 0.094 0.452 39 E N 0.043 120.231 120.200 -0.020 0.000 2.106 39 E HA -0.284 nan 4.350 nan 0.000 0.192 39 E C 2.174 178.805 176.600 0.052 0.000 0.984 39 E CA 2.585 59.001 56.400 0.026 0.000 0.806 39 E CB -0.722 29.016 29.700 0.063 0.000 0.750 39 E HN -0.086 8.166 8.360 -0.054 0.076 0.458 40 A N -0.780 122.074 122.820 0.056 0.000 1.930 40 A HA -0.204 nan 4.320 nan 0.000 0.217 40 A C 2.001 179.606 177.584 0.036 0.000 1.175 40 A CA 2.974 55.055 52.037 0.073 0.000 0.627 40 A CB -0.900 18.149 19.000 0.083 0.000 0.815 40 A HN 0.488 8.468 8.150 0.026 0.185 0.443 41 A N -1.523 121.308 122.820 0.018 0.000 1.902 41 A HA -0.323 nan 4.320 nan 0.000 0.217 41 A C 1.806 179.398 177.584 0.013 0.000 1.181 41 A CA 3.192 55.236 52.037 0.012 0.000 0.623 41 A CB -0.810 18.191 19.000 0.002 0.000 0.818 41 A HN 0.059 8.215 8.150 0.010 0.000 0.443 42 K N -1.104 119.304 120.400 0.013 0.000 2.057 42 K HA -0.245 nan 4.320 nan 0.000 0.206 42 K C 1.965 178.572 176.600 0.012 0.000 1.050 42 K CA 2.844 59.138 56.287 0.013 0.000 0.935 42 K CB 0.154 32.660 32.500 0.011 0.000 0.715 42 K HN -0.764 7.494 8.250 0.013 0.000 0.439 43 L N -0.673 120.559 121.223 0.015 0.000 2.083 43 L HA -0.373 nan 4.340 nan 0.000 0.209 43 L C 1.221 178.090 176.870 -0.001 0.000 1.083 43 L CA 3.156 57.998 54.840 0.003 0.000 0.752 43 L CB -0.318 41.748 42.059 0.012 0.000 0.899 43 L HN 0.055 8.300 8.230 0.025 0.000 0.433 44 E N -0.982 119.221 120.200 0.005 0.000 2.085 44 E HA -0.451 nan 4.350 nan 0.000 0.194 44 E C 2.368 178.984 176.600 0.028 0.000 0.994 44 E CA 3.331 59.734 56.400 0.005 0.000 0.801 44 E CB -0.215 29.492 29.700 0.011 0.000 0.743 44 E HN 0.083 8.446 8.360 0.013 0.004 0.453 45 K N -2.350 118.068 120.400 0.030 0.000 2.026 45 K HA -0.241 nan 4.320 nan 0.000 0.208 45 K C 3.077 179.714 176.600 0.062 0.000 1.048 45 K CA 2.377 58.689 56.287 0.041 0.000 0.929 45 K CB -0.331 32.187 32.500 0.030 0.000 0.713 45 K HN -0.753 7.511 8.250 0.022 0.000 0.439 46 I N 0.658 121.259 120.570 0.052 0.000 2.163 46 I HA -0.428 nan 4.170 nan 0.000 0.243 46 I C 2.076 178.301 176.117 0.180 0.000 1.085 46 I CA 3.805 65.151 61.300 0.077 0.000 1.347 46 I CB 0.042 38.029 38.000 -0.021 0.000 1.044 46 I HN -0.268 7.960 8.210 0.029 0.000 0.408 47 L N -2.495 118.809 121.223 0.136 0.000 2.549 47 L HA -0.296 nan 4.340 nan 0.000 0.229 47 L C 0.884 177.936 176.870 0.303 0.000 1.158 47 L CA 1.425 56.399 54.840 0.223 0.000 0.842 47 L CB -0.773 41.290 42.059 0.006 0.000 0.952 47 L HN -0.041 8.228 8.230 0.065 0.000 0.452 48 A N -2.639 120.294 122.820 0.187 0.000 2.206 48 A HA -0.095 nan 4.320 nan 0.000 0.211 48 A C 0.774 178.405 177.584 0.079 0.000 1.158 48 A CA 0.793 52.910 52.037 0.134 0.000 0.761 48 A CB -0.112 18.939 19.000 0.086 0.000 0.801 48 A HN -0.686 7.376 8.150 0.145 0.175 0.473 49 T N 2.956 117.565 114.554 0.092 0.000 2.834 49 T HA -0.124 nan 4.350 nan 0.000 0.298 49 T C -1.342 173.278 174.700 -0.132 0.000 0.966 49 T CA 1.634 63.717 62.100 -0.029 0.000 1.141 49 T CB 0.092 68.920 68.868 -0.067 0.000 0.905 49 T HN -0.620 7.665 8.240 0.176 0.060 0.535 50 D N 4.881 125.203 120.400 -0.130 0.000 2.365 50 D HA 0.033 nan 4.640 nan 0.000 0.237 50 D C 0.396 176.588 176.300 -0.180 0.000 1.190 50 D CA -0.450 53.474 54.000 -0.128 0.000 0.867 50 D CB 0.367 41.121 40.800 -0.077 0.000 1.050 50 D HN -0.034 8.276 8.370 -0.099 0.000 0.491 51 V N 1.098 120.885 119.914 -0.212 0.000 3.506 51 V HA 0.240 nan 4.120 nan 0.000 0.263 51 V C 0.883 177.023 176.094 0.077 0.000 1.203 51 V CA 0.318 62.512 62.300 -0.177 0.000 1.133 51 V CB -0.199 31.451 31.823 -0.288 0.000 0.802 51 V HN 0.321 8.395 8.190 -0.194 0.000 0.459 52 A N 2.366 125.224 122.820 0.064 0.000 1.892 52 A HA -0.107 nan 4.320 nan 0.000 0.218 52 A C -1.063 176.607 177.584 0.143 0.000 1.188 52 A CA 4.481 56.597 52.037 0.132 0.000 0.631 52 A CB -2.550 16.485 19.000 0.058 0.000 0.822 52 A HN 0.064 8.210 8.150 -0.006 0.000 0.447 53 P HA -0.082 nan 4.420 nan 0.000 0.247 53 P C -0.657 176.659 177.300 0.026 0.000 1.225 53 P CA 1.549 64.677 63.100 0.047 0.000 0.768 53 P CB -0.630 31.074 31.700 0.006 0.000 1.020 54 L N -4.314 116.917 121.223 0.015 0.000 2.585 54 L HA 0.069 nan 4.340 nan 0.000 0.226 54 L C -0.837 175.842 176.870 -0.318 0.000 1.113 54 L CA 0.578 55.322 54.840 -0.160 0.000 0.876 54 L CB 0.901 42.798 42.059 -0.270 0.000 1.072 54 L HN 0.014 8.058 8.230 0.089 0.239 0.468 55 F N -1.657 118.388 119.950 0.159 0.000 2.530 55 F HA 0.470 nan 4.527 nan 0.000 0.318 55 F C -2.243 173.826 175.800 0.449 0.000 1.356 55 F CA -2.716 55.441 58.000 0.261 0.000 1.135 55 F CB 0.235 39.195 39.000 -0.066 0.000 1.315 55 F HN -0.428 7.994 8.300 0.284 0.049 0.549 56 P HA 0.089 nan 4.420 nan 0.000 0.277 56 P C -1.472 175.965 177.300 0.228 0.000 1.240 56 P CA -0.614 62.675 63.100 0.316 0.000 0.798 56 P CB 0.771 32.542 31.700 0.117 0.000 0.979 57 A N 0.031 122.861 122.820 0.016 0.000 2.531 57 A HA -0.196 nan 4.320 nan 0.000 0.236 57 A C 0.424 177.708 177.584 -0.501 0.000 1.062 57 A CA 1.085 52.746 52.037 -0.627 0.000 0.760 57 A CB -0.006 18.804 19.000 -0.318 0.000 0.995 57 A HN 0.200 8.436 8.150 0.145 0.000 0.501 58 G N 1.583 109.965 108.800 -0.697 0.000 2.163 58 G HA2 -0.208 nan 3.960 nan 0.000 0.213 58 G HA3 -0.208 nan 3.960 nan 0.000 0.213 58 G C -0.624 174.072 174.900 -0.339 0.000 0.991 58 G CA 0.083 44.944 45.100 -0.399 0.000 0.653 58 G HN 0.618 8.249 8.290 -1.098 0.000 0.518 59 T N -4.715 109.560 114.554 -0.465 0.000 3.252 59 T HA 0.293 nan 4.350 nan 0.000 0.286 59 T C 0.425 175.065 174.700 -0.100 0.000 1.013 59 T CA -1.782 60.206 62.100 -0.187 0.000 0.914 59 T CB -0.155 68.710 68.868 -0.004 0.000 1.131 59 T HN -0.500 7.201 8.240 -0.816 0.049 0.529 60 S N 1.998 117.522 115.700 -0.294 0.000 2.624 60 S HA 0.259 nan 4.470 nan 0.000 0.263 60 S C 1.410 176.041 174.600 0.051 0.000 1.287 60 S CA -0.864 57.345 58.200 0.015 0.000 0.990 60 S CB 1.603 64.781 63.200 -0.035 0.000 0.950 60 S HN -0.533 7.651 8.310 -0.505 -0.177 0.561 61 S N 0.185 115.951 115.700 0.111 0.000 2.447 61 S HA -0.206 nan 4.470 nan 0.000 0.233 61 S C 1.286 175.905 174.600 0.032 0.000 1.006 61 S CA 2.638 60.881 58.200 0.071 0.000 0.957 61 S CB 0.022 63.270 63.200 0.080 0.000 0.773 61 S HN 0.653 9.066 8.310 0.172 0.000 0.507 62 T N -3.432 111.134 114.554 0.021 0.000 3.014 62 T HA 0.070 nan 4.350 nan 0.000 0.263 62 T C 1.147 175.832 174.700 -0.025 0.000 1.078 62 T CA 1.796 63.896 62.100 0.000 0.000 1.135 62 T CB -0.045 68.825 68.868 0.003 0.000 0.895 62 T HN -0.476 7.752 8.240 0.032 0.032 0.480 63 D N 1.496 121.865 120.400 -0.051 0.000 2.162 63 D HA 0.016 nan 4.640 nan 0.000 0.203 63 D C 0.493 176.766 176.300 -0.046 0.000 0.967 63 D CA 2.308 56.265 54.000 -0.071 0.000 0.840 63 D CB 0.871 41.593 40.800 -0.129 0.000 0.972 63 D HN -0.482 7.752 8.370 -0.057 0.102 0.482 64 L N -1.097 120.109 121.223 -0.028 0.000 2.637 64 L HA 0.560 nan 4.340 nan 0.000 0.241 64 L C -2.282 174.592 176.870 0.005 0.000 1.398 64 L CA -2.642 52.191 54.840 -0.011 0.000 0.895 64 L CB 0.279 42.334 42.059 -0.007 0.000 1.183 64 L HN -0.298 7.918 8.230 -0.024 0.000 0.497 65 P HA -0.190 nan 4.420 nan 0.000 0.258 65 P C 0.627 177.935 177.300 0.013 0.000 1.172 65 P CA 1.392 64.498 63.100 0.010 0.000 0.762 65 P CB -0.537 31.166 31.700 0.005 0.000 0.764 66 G N 4.725 113.537 108.800 0.019 0.000 2.234 66 G HA2 -0.446 nan 3.960 nan 0.000 0.260 66 G HA3 -0.446 nan 3.960 nan 0.000 0.260 66 G C 0.576 175.490 174.900 0.024 0.000 0.987 66 G CA 0.432 45.544 45.100 0.019 0.000 0.625 66 G HN 0.547 8.852 8.290 0.024 0.000 0.532 67 Q N -0.147 119.669 119.800 0.026 0.000 2.302 67 Q HA 0.029 nan 4.340 nan 0.000 0.202 67 Q C -0.087 175.940 176.000 0.046 0.000 0.936 67 Q CA 1.499 57.320 55.803 0.030 0.000 0.886 67 Q CB 1.331 30.082 28.738 0.023 0.000 0.986 67 Q HN -0.043 8.154 8.270 0.024 0.088 0.487 68 T N -2.022 112.567 114.554 0.058 0.000 2.864 68 T HA 0.275 nan 4.350 nan 0.000 0.299 68 T C -1.968 172.785 174.700 0.089 0.000 1.166 68 T CA -1.430 60.722 62.100 0.087 0.000 1.007 68 T CB 1.205 70.145 68.868 0.120 0.000 1.219 68 T HN -0.731 7.540 8.240 0.051 0.000 0.506 69 E N 1.500 121.760 120.200 0.100 0.000 2.498 69 E HA 0.210 nan 4.350 nan 0.000 0.203 69 E C -0.591 176.085 176.600 0.127 0.000 1.013 69 E CA -0.478 55.969 56.400 0.078 0.000 0.927 69 E CB 0.546 30.258 29.700 0.019 0.000 1.012 69 E HN 0.472 8.902 8.360 0.116 0.000 0.482 70 A N 1.178 124.127 122.820 0.216 0.000 2.492 70 A HA -0.027 nan 4.320 nan 0.000 0.254 70 A C -1.334 176.423 177.584 0.288 0.000 1.091 70 A CA 0.182 52.399 52.037 0.300 0.000 0.768 70 A CB 0.254 19.571 19.000 0.530 0.000 1.028 70 A HN -0.086 8.138 8.150 0.225 0.060 0.498 71 K N 5.348 125.885 120.400 0.229 0.000 2.185 71 K HA 0.130 nan 4.320 nan 0.000 0.271 71 K C 1.327 178.130 176.600 0.339 0.000 1.013 71 K CA -0.363 56.060 56.287 0.227 0.000 0.943 71 K CB 0.887 33.490 32.500 0.172 0.000 0.998 71 K HN 0.207 8.568 8.250 0.185 0.000 0.468 72 A N 3.409 126.407 122.820 0.297 0.000 2.076 72 A HA -0.286 nan 4.320 nan 0.000 0.220 72 A C 1.422 179.216 177.584 0.351 0.000 1.160 72 A CA 3.001 55.243 52.037 0.342 0.000 0.653 72 A CB -0.814 18.277 19.000 0.153 0.000 0.801 72 A HN 0.814 9.086 8.150 0.203 0.000 0.455 73 A N -2.251 120.714 122.820 0.242 0.000 2.024 73 A HA -0.282 nan 4.320 nan 0.000 0.220 73 A C 2.302 179.971 177.584 0.141 0.000 1.164 73 A CA 2.327 54.493 52.037 0.215 0.000 0.643 73 A CB -0.743 18.394 19.000 0.230 0.000 0.806 73 A HN -0.217 8.025 8.150 0.218 0.039 0.451 74 I N -1.608 118.900 120.570 -0.102 0.000 2.163 74 I HA -0.473 nan 4.170 nan 0.000 0.243 74 I C 1.792 177.474 176.117 -0.724 0.000 1.085 74 I CA 3.879 64.638 61.300 -0.901 0.000 1.347 74 I CB -0.146 36.808 38.000 -1.744 0.000 1.044 74 I HN -0.153 7.931 8.210 0.033 0.146 0.408 75 W N -3.173 117.994 121.300 -0.223 0.000 2.825 75 W HA -0.168 nan 4.660 nan 0.000 0.243 75 W C 0.345 176.822 176.519 -0.070 0.000 1.293 75 W CA 1.491 58.755 57.345 -0.134 0.000 1.403 75 W CB -0.755 28.655 29.460 -0.082 0.000 1.134 75 W HN -0.516 7.803 8.180 0.241 0.005 0.666 76 A N -3.553 119.330 122.820 0.105 0.000 2.348 76 A HA 0.151 nan 4.320 nan 0.000 0.224 76 A C -0.437 177.175 177.584 0.047 0.000 1.227 76 A CA 0.405 52.494 52.037 0.086 0.000 0.885 76 A CB 0.922 19.982 19.000 0.100 0.000 0.933 76 A HN -0.490 7.518 8.150 0.083 0.192 0.506 77 N N -1.780 116.911 118.700 -0.015 0.000 2.588 77 N HA 0.299 nan 4.740 nan 0.000 0.298 77 N C -0.114 175.330 175.510 -0.110 0.000 1.718 77 N CA -0.448 52.599 53.050 -0.006 0.000 0.888 77 N CB 0.966 39.533 38.487 0.133 0.000 1.389 77 N HN -0.342 7.796 8.380 -0.095 0.185 0.491 78 M N 2.081 121.603 119.600 -0.131 0.000 2.202 78 M HA -0.308 nan 4.480 nan 0.000 0.262 78 M C 1.333 177.607 176.300 -0.044 0.000 1.063 78 M CA 2.798 58.014 55.300 -0.140 0.000 1.097 78 M CB -1.168 31.370 32.600 -0.103 0.000 1.382 78 M HN 0.405 8.643 8.290 -0.087 0.000 0.413 79 D N -1.976 118.412 120.400 -0.019 0.000 2.149 79 D HA -0.191 nan 4.640 nan 0.000 0.201 79 D C 2.500 178.799 176.300 -0.001 0.000 0.972 79 D CA 3.686 57.683 54.000 -0.006 0.000 0.835 79 D CB -0.916 39.886 40.800 0.004 0.000 0.966 79 D HN 0.269 8.601 8.370 -0.016 0.028 0.476 80 D N 0.480 120.893 120.400 0.021 0.000 2.123 80 D HA -0.208 nan 4.640 nan 0.000 0.200 80 D C 1.786 178.105 176.300 0.031 0.000 0.976 80 D CA 2.651 56.684 54.000 0.056 0.000 0.831 80 D CB 0.196 41.083 40.800 0.144 0.000 0.974 80 D HN -0.741 7.642 8.370 0.022 0.000 0.469 81 F N 0.427 120.225 119.950 -0.252 0.000 2.134 81 F HA -0.295 nan 4.527 nan 0.000 0.299 81 F C 1.768 177.416 175.800 -0.254 0.000 1.097 81 F CA 3.296 61.035 58.000 -0.435 0.000 1.264 81 F CB 0.163 38.676 39.000 -0.811 0.000 1.001 81 F HN 0.180 8.475 8.300 -0.008 0.000 0.479 82 G N -2.634 106.089 108.800 -0.129 0.000 2.408 82 G HA2 -0.441 nan 3.960 nan 0.000 0.217 82 G HA3 -0.441 nan 3.960 nan 0.000 0.217 82 G C 0.377 175.189 174.900 -0.146 0.000 1.150 82 G CA 1.760 46.772 45.100 -0.148 0.000 0.776 82 G HN 0.097 8.376 8.290 -0.018 0.000 0.542 83 A N 1.906 124.667 122.820 -0.098 0.000 1.902 83 A HA -0.224 nan 4.320 nan 0.000 0.217 83 A C 2.096 179.629 177.584 -0.086 0.000 1.181 83 A CA 2.988 54.984 52.037 -0.067 0.000 0.623 83 A CB -0.688 18.293 19.000 -0.031 0.000 0.818 83 A HN -0.224 7.790 8.150 -0.073 0.092 0.443 84 K N -1.849 118.477 120.400 -0.124 0.000 2.148 84 K HA -0.278 nan 4.320 nan 0.000 0.204 84 K C 2.744 179.243 176.600 -0.169 0.000 1.050 84 K CA 3.059 59.269 56.287 -0.128 0.000 0.942 84 K CB -0.078 32.358 32.500 -0.106 0.000 0.724 84 K HN 0.018 8.107 8.250 -0.135 0.080 0.446 85 G N -1.058 107.586 108.800 -0.259 0.000 2.402 85 G HA2 -0.236 nan 3.960 nan 0.000 0.216 85 G HA3 -0.236 nan 3.960 nan 0.000 0.216 85 G C 1.186 176.051 174.900 -0.058 0.000 1.162 85 G CA 1.519 46.508 45.100 -0.184 0.000 0.777 85 G HN -0.175 7.806 8.290 -0.348 0.100 0.539 86 K N 3.046 123.405 120.400 -0.069 0.000 2.032 86 K HA -0.376 nan 4.320 nan 0.000 0.209 86 K C 1.711 178.323 176.600 0.021 0.000 1.048 86 K CA 2.929 59.205 56.287 -0.018 0.000 0.927 86 K CB -0.042 32.435 32.500 -0.038 0.000 0.712 86 K HN 0.065 8.183 8.250 -0.111 0.066 0.441 87 A N -1.430 121.382 122.820 -0.012 0.000 1.948 87 A HA -0.310 nan 4.320 nan 0.000 0.220 87 A C 1.973 179.559 177.584 0.002 0.000 1.177 87 A CA 3.323 55.354 52.037 -0.009 0.000 0.636 87 A CB -1.074 17.908 19.000 -0.030 0.000 0.815 87 A HN 0.076 8.203 8.150 -0.038 0.000 0.449 88 M N -1.526 118.078 119.600 0.005 0.000 2.132 88 M HA -0.374 nan 4.480 nan 0.000 0.263 88 M C 1.906 178.231 176.300 0.041 0.000 1.065 88 M CA 3.412 58.719 55.300 0.012 0.000 1.122 88 M CB -0.085 32.530 32.600 0.025 0.000 1.365 88 M HN -0.654 7.527 8.290 -0.010 0.103 0.411 89 H N -0.056 119.011 119.070 -0.005 0.000 2.387 89 H HA -0.369 nan 4.556 nan 0.000 0.299 89 H C 2.051 177.378 175.328 -0.001 0.000 1.090 89 H CA 4.644 60.696 56.048 0.007 0.000 1.332 89 H CB 0.204 29.971 29.762 0.007 0.000 1.386 89 H HN -0.272 8.019 8.280 0.165 0.088 0.516 90 E N -0.589 119.662 120.200 0.085 0.000 2.028 90 E HA -0.395 nan 4.350 nan 0.000 0.191 90 E C 2.107 178.695 176.600 -0.021 0.000 0.988 90 E CA 2.879 59.298 56.400 0.032 0.000 0.799 90 E CB 0.121 29.842 29.700 0.034 0.000 0.755 90 E HN -0.301 8.119 8.360 0.114 0.009 0.447 91 A N -1.734 121.069 122.820 -0.028 0.000 1.940 91 A HA -0.229 nan 4.320 nan 0.000 0.219 91 A C 2.336 179.879 177.584 -0.068 0.000 1.176 91 A CA 2.917 54.925 52.037 -0.049 0.000 0.631 91 A CB -0.739 18.229 19.000 -0.053 0.000 0.814 91 A HN 0.129 8.271 8.150 -0.014 0.000 0.446 92 G N -2.137 106.611 108.800 -0.088 0.000 2.418 92 G HA2 -0.349 nan 3.960 nan 0.000 0.217 92 G HA3 -0.349 nan 3.960 nan 0.000 0.217 92 G C 1.145 175.983 174.900 -0.103 0.000 1.158 92 G CA 1.675 46.709 45.100 -0.110 0.000 0.771 92 G HN 0.225 8.381 8.290 -0.081 0.085 0.545 93 G N 0.855 109.580 108.800 -0.126 0.000 2.442 93 G HA2 -0.367 nan 3.960 nan 0.000 0.219 93 G HA3 -0.367 nan 3.960 nan 0.000 0.219 93 G C 0.648 175.531 174.900 -0.028 0.000 1.141 93 G CA 1.675 46.728 45.100 -0.078 0.000 0.763 93 G HN -0.091 8.030 8.290 -0.151 0.078 0.554 94 A N 0.975 123.778 122.820 -0.028 0.000 1.929 94 A HA -0.098 nan 4.320 nan 0.000 0.216 94 A C 2.162 179.748 177.584 0.004 0.000 1.176 94 A CA 2.879 54.908 52.037 -0.013 0.000 0.628 94 A CB -0.654 18.330 19.000 -0.026 0.000 0.816 94 A HN -0.401 7.628 8.150 -0.042 0.096 0.444 95 V N 0.194 120.099 119.914 -0.014 0.000 2.358 95 V HA -0.447 nan 4.120 nan 0.000 0.246 95 V C 1.882 178.071 176.094 0.158 0.000 1.047 95 V CA 4.409 66.716 62.300 0.012 0.000 1.035 95 V CB -0.739 31.041 31.823 -0.072 0.000 0.658 95 V HN -0.511 7.565 8.190 -0.040 0.090 0.452 96 I N -0.865 119.759 120.570 0.091 0.000 2.179 96 I HA -0.581 nan 4.170 nan 0.000 0.242 96 I C 1.520 177.694 176.117 0.096 0.000 1.088 96 I CA 4.630 65.987 61.300 0.095 0.000 1.357 96 I CB -0.483 37.537 38.000 0.033 0.000 1.051 96 I HN -0.031 8.199 8.210 0.033 0.000 0.409 97 A N -1.158 121.702 122.820 0.068 0.000 1.902 97 A HA -0.362 nan 4.320 nan 0.000 0.217 97 A C 1.809 179.445 177.584 0.086 0.000 1.181 97 A CA 3.205 55.278 52.037 0.059 0.000 0.623 97 A CB -1.024 17.998 19.000 0.036 0.000 0.818 97 A HN -0.018 8.160 8.150 0.047 0.000 0.443 98 A N -2.332 120.562 122.820 0.124 0.000 1.930 98 A HA -0.298 nan 4.320 nan 0.000 0.217 98 A C 1.721 179.433 177.584 0.212 0.000 1.175 98 A CA 2.840 54.971 52.037 0.157 0.000 0.627 98 A CB -0.702 18.408 19.000 0.184 0.000 0.815 98 A HN -0.038 8.182 8.150 0.116 0.000 0.443 99 A N -1.828 121.159 122.820 0.278 0.000 1.902 99 A HA -0.342 nan 4.320 nan 0.000 0.217 99 A C 1.910 179.548 177.584 0.090 0.000 1.181 99 A CA 3.184 55.312 52.037 0.152 0.000 0.623 99 A CB -0.622 18.437 19.000 0.098 0.000 0.818 99 A HN 0.112 8.457 8.150 0.326 0.000 0.443 100 N N -2.291 116.456 118.700 0.079 0.000 2.396 100 N HA -0.197 nan 4.740 nan 0.000 0.180 100 N C 1.584 177.124 175.510 0.050 0.000 1.028 100 N CA 2.323 55.402 53.050 0.047 0.000 0.893 100 N CB -0.181 38.328 38.487 0.038 0.000 0.967 100 N HN -0.086 8.351 8.380 0.096 0.000 0.440 101 A N -3.106 119.753 122.820 0.064 0.000 2.167 101 A HA 0.070 nan 4.320 nan 0.000 0.214 101 A C 0.586 178.209 177.584 0.065 0.000 1.151 101 A CA 0.364 52.431 52.037 0.051 0.000 0.735 101 A CB 0.034 19.059 19.000 0.042 0.000 0.802 101 A HN -0.292 7.776 8.150 0.079 0.129 0.467 102 G N -0.786 108.080 108.800 0.109 0.000 2.160 102 G HA2 -0.306 nan 3.960 nan 0.000 0.251 102 G HA3 -0.306 nan 3.960 nan 0.000 0.251 102 G C -0.630 174.364 174.900 0.155 0.000 1.008 102 G CA 0.189 45.398 45.100 0.181 0.000 0.724 102 G HN -0.552 7.627 8.290 0.118 0.182 0.514 103 D N 1.005 121.423 120.400 0.029 0.000 2.456 103 D HA 0.218 nan 4.640 nan 0.000 0.219 103 D C 0.431 176.455 176.300 -0.459 0.000 1.126 103 D CA -1.411 52.510 54.000 -0.131 0.000 0.890 103 D CB 0.128 40.898 40.800 -0.050 0.000 1.025 103 D HN -0.530 7.856 8.370 0.074 0.029 0.511 104 G N 3.941 112.174 108.800 -0.945 0.000 2.422 104 G HA2 -0.327 nan 3.960 nan 0.000 0.218 104 G HA3 -0.327 nan 3.960 nan 0.000 0.218 104 G C 0.356 174.942 174.900 -0.524 0.000 1.146 104 G CA 2.150 46.332 45.100 -1.530 0.000 0.769 104 G HN 0.187 8.101 8.290 -0.627 0.000 0.547 105 A N 1.279 123.927 122.820 -0.287 0.000 1.898 105 A HA -0.120 nan 4.320 nan 0.000 0.216 105 A C 1.773 179.297 177.584 -0.100 0.000 1.181 105 A CA 2.596 54.549 52.037 -0.140 0.000 0.620 105 A CB -0.672 18.270 19.000 -0.095 0.000 0.819 105 A HN -0.376 7.698 8.150 -0.282 -0.093 0.442 106 A N -1.063 121.703 122.820 -0.090 0.000 1.930 106 A HA -0.213 nan 4.320 nan 0.000 0.217 106 A C 1.578 179.148 177.584 -0.023 0.000 1.175 106 A CA 2.600 54.610 52.037 -0.046 0.000 0.627 106 A CB -0.655 18.330 19.000 -0.025 0.000 0.815 106 A HN -0.480 7.885 8.150 -0.117 -0.285 0.443 107 F N -0.195 119.656 119.950 -0.165 0.000 2.102 107 F HA -0.419 nan 4.527 nan 0.000 0.298 107 F C 1.687 177.452 175.800 -0.058 0.000 1.105 107 F CA 3.098 61.043 58.000 -0.091 0.000 1.239 107 F CB 0.013 38.960 39.000 -0.089 0.000 0.991 107 F HN 0.287 8.508 8.300 0.006 0.083 0.474 108 G N -2.454 106.293 108.800 -0.088 0.000 2.418 108 G HA2 -0.476 nan 3.960 nan 0.000 0.217 108 G HA3 -0.476 nan 3.960 nan 0.000 0.217 108 G C 0.506 175.313 174.900 -0.156 0.000 1.158 108 G CA 1.883 46.906 45.100 -0.129 0.000 0.771 108 G HN 0.044 8.343 8.290 0.016 0.000 0.545 109 A N 1.662 124.411 122.820 -0.118 0.000 1.873 109 A HA -0.188 nan 4.320 nan 0.000 0.215 109 A C 1.886 179.397 177.584 -0.122 0.000 1.186 109 A CA 2.848 54.826 52.037 -0.098 0.000 0.616 109 A CB -0.663 18.294 19.000 -0.070 0.000 0.823 109 A HN -0.172 7.919 8.150 -0.098 0.000 0.442 110 A N -1.241 121.491 122.820 -0.146 0.000 1.933 110 A HA -0.236 nan 4.320 nan 0.000 0.218 110 A C 1.842 179.304 177.584 -0.203 0.000 1.175 110 A CA 2.819 54.767 52.037 -0.149 0.000 0.628 110 A CB -0.641 18.281 19.000 -0.129 0.000 0.814 110 A HN 0.350 8.305 8.150 -0.143 0.110 0.444 111 L N -1.409 119.622 121.223 -0.320 0.000 2.083 111 L HA -0.329 nan 4.340 nan 0.000 0.209 111 L C 1.949 178.709 176.870 -0.183 0.000 1.083 111 L CA 3.102 57.749 54.840 -0.323 0.000 0.752 111 L CB -0.313 41.455 42.059 -0.485 0.000 0.899 111 L HN 0.089 8.072 8.230 -0.390 0.012 0.433 112 Q N -1.512 118.200 119.800 -0.148 0.000 2.084 112 Q HA -0.403 nan 4.340 nan 0.000 0.202 112 Q C 2.579 178.528 176.000 -0.086 0.000 0.978 112 Q CA 3.134 58.879 55.803 -0.097 0.000 0.844 112 Q CB -0.713 27.979 28.738 -0.077 0.000 0.898 112 Q HN -0.299 7.786 8.270 -0.164 0.086 0.426 113 K N 0.244 120.589 120.400 -0.091 0.000 2.063 113 K HA -0.275 nan 4.320 nan 0.000 0.208 113 K C 2.519 179.073 176.600 -0.077 0.000 1.048 113 K CA 2.374 58.616 56.287 -0.075 0.000 0.928 113 K CB -0.478 31.980 32.500 -0.071 0.000 0.713 113 K HN -0.548 7.571 8.250 -0.103 0.070 0.442 114 L N -1.576 119.592 121.223 -0.093 0.000 1.994 114 L HA -0.256 nan 4.340 nan 0.000 0.208 114 L C 2.214 179.036 176.870 -0.081 0.000 1.071 114 L CA 2.933 57.722 54.840 -0.086 0.000 0.745 114 L CB -0.511 41.488 42.059 -0.100 0.000 0.892 114 L HN 0.016 8.104 8.230 -0.112 0.074 0.431 115 G N -2.085 106.667 108.800 -0.081 0.000 2.469 115 G HA2 -0.451 nan 3.960 nan 0.000 0.220 115 G HA3 -0.451 nan 3.960 nan 0.000 0.220 115 G C 1.149 176.005 174.900 -0.073 0.000 1.136 115 G CA 2.463 47.522 45.100 -0.068 0.000 0.759 115 G HN 0.383 8.618 8.290 -0.093 0.000 0.562 116 G N -0.360 108.399 108.800 -0.069 0.000 2.422 116 G HA2 -0.354 nan 3.960 nan 0.000 0.218 116 G HA3 -0.354 nan 3.960 nan 0.000 0.218 116 G C 0.668 175.520 174.900 -0.079 0.000 1.146 116 G CA 1.881 46.942 45.100 -0.065 0.000 0.769 116 G HN 0.005 8.166 8.290 -0.069 0.088 0.547 117 T N 0.628 115.132 114.554 -0.084 0.000 2.867 117 T HA -0.145 nan 4.350 nan 0.000 0.268 117 T C 2.118 176.729 174.700 -0.148 0.000 1.057 117 T CA 3.102 65.147 62.100 -0.092 0.000 1.136 117 T CB -0.893 67.932 68.868 -0.071 0.000 0.874 117 T HN -0.380 7.693 8.240 -0.077 0.120 0.466 118 C N 3.368 122.559 119.300 -0.182 0.000 2.446 118 C HA -0.246 nan 4.460 nan 0.000 0.277 118 C C 1.548 176.243 174.990 -0.492 0.000 1.275 118 C CA 3.637 62.437 59.018 -0.364 0.000 1.727 118 C CB -1.906 25.676 27.740 -0.263 0.000 2.010 118 C HN -0.343 7.703 8.230 -0.134 0.104 0.486 119 K N 0.334 120.599 120.400 -0.225 0.000 2.057 119 K HA -0.364 nan 4.320 nan 0.000 0.206 119 K C 1.788 178.335 176.600 -0.089 0.000 1.050 119 K CA 3.284 59.504 56.287 -0.112 0.000 0.935 119 K CB -0.177 32.294 32.500 -0.049 0.000 0.715 119 K HN -0.365 7.790 8.250 -0.159 0.000 0.439 120 A N -1.645 121.119 122.820 -0.094 0.000 1.917 120 A HA -0.311 nan 4.320 nan 0.000 0.219 120 A C 2.032 179.583 177.584 -0.055 0.000 1.182 120 A CA 3.182 55.179 52.037 -0.067 0.000 0.633 120 A CB -0.985 17.980 19.000 -0.059 0.000 0.819 120 A HN 0.156 8.244 8.150 -0.103 0.000 0.448 121 C N -1.372 117.886 119.300 -0.069 0.000 2.500 121 C HA -0.257 nan 4.460 nan 0.000 0.279 121 C C 1.748 176.806 174.990 0.113 0.000 1.288 121 C CA 2.977 62.020 59.018 0.041 0.000 1.710 121 C CB -1.608 26.116 27.740 -0.028 0.000 2.052 121 C HN -0.455 7.687 8.230 -0.138 0.006 0.488 122 H N 0.355 119.423 119.070 -0.002 0.000 2.353 122 H HA -0.489 nan 4.556 nan 0.000 0.298 122 H C 2.386 177.683 175.328 -0.052 0.000 1.103 122 H CA 3.204 59.239 56.048 -0.020 0.000 1.293 122 H CB -0.244 29.496 29.762 -0.037 0.000 1.372 122 H HN 0.064 8.222 8.280 -0.203 0.000 0.501 123 D N -2.045 118.385 120.400 0.050 0.000 2.133 123 D HA -0.285 nan 4.640 nan 0.000 0.195 123 D C 1.273 177.493 176.300 -0.133 0.000 0.997 123 D CA 2.951 56.929 54.000 -0.037 0.000 0.840 123 D CB -0.413 40.355 40.800 -0.054 0.000 0.947 123 D HN 0.201 8.586 8.370 0.044 0.011 0.452 124 D N -3.557 116.670 120.400 -0.288 0.000 2.338 124 D HA 0.048 nan 4.640 nan 0.000 0.208 124 D C 0.474 176.369 176.300 -0.675 0.000 0.997 124 D CA 1.140 54.776 54.000 -0.607 0.000 0.880 124 D CB 1.308 41.449 40.800 -1.099 0.000 0.980 124 D HN -0.524 7.687 8.370 -0.246 0.011 0.509 125 Y N -4.810 115.523 120.300 0.054 0.000 2.500 125 Y HA 0.177 nan 4.550 nan 0.000 0.246 125 Y C -1.481 174.439 175.900 0.033 0.000 1.146 125 Y CA -0.726 57.395 58.100 0.035 0.000 1.230 125 Y CB 1.781 40.288 38.460 0.077 0.000 1.214 125 Y HN -0.289 7.924 8.280 -0.112 0.000 0.526 126 R N 0.441 121.014 120.500 0.122 0.000 2.637 126 R HA 0.376 nan 4.340 nan 0.000 0.291 126 R C -1.077 175.229 176.300 0.010 0.000 0.963 126 R CA -1.730 54.397 56.100 0.046 0.000 0.901 126 R CB 2.771 33.024 30.300 -0.078 0.000 1.160 126 R HN -0.435 7.883 8.270 0.080 0.000 0.457 127 E N 5.291 125.500 120.200 0.014 0.000 2.324 127 E HA -0.083 nan 4.350 nan 0.000 0.271 127 E C -0.230 176.359 176.600 -0.018 0.000 1.028 127 E CA 0.056 56.461 56.400 0.009 0.000 0.890 127 E CB 0.238 29.954 29.700 0.027 0.000 1.004 127 E HN 0.270 8.528 8.360 0.025 0.117 0.431 128 E N 6.131 126.323 120.200 -0.014 0.000 2.013 128 E HA -0.204 nan 4.350 nan 0.000 0.194 128 E C -0.129 176.463 176.600 -0.013 0.000 0.973 128 E CA 0.920 57.308 56.400 -0.019 0.000 0.842 128 E CB -0.429 29.263 29.700 -0.014 0.000 0.801 128 E HN 0.554 8.911 8.360 -0.005 0.000 0.476 129 D N 0.000 120.397 120.400 -0.005 0.000 6.856 129 D HA 0.000 nan 4.640 nan 0.000 0.175 129 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 129 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 129 D HN 0.000 8.368 8.370 -0.003 0.000 0.683