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 3eqz_1_A DATA FIRST_RESID 2 DATA SEQUENCE LNRVFIVDDD TLTCNLLKTI VEPIFGNVEA FQHPRAFLTL SLNKQDIIIL DATA SEQUENCE DLMMPDMDGI EVIRHLAEHK SPASLILISG YDSGVLHSAE TLALSCGLNV DATA SEQUENCE INTFTKPINT EVLTCFLTSL SNRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.957 176.870 0.145 0.000 1.165 2 L CA 0.000 54.877 54.840 0.062 0.000 0.813 2 L CB 0.000 42.059 42.059 0.000 0.000 0.961 3 N N 1.276 120.017 118.700 0.068 0.000 2.082 3 N HA 0.217 4.959 4.740 0.002 0.000 0.228 3 N C 0.016 175.561 175.510 0.059 0.000 1.341 3 N CA -0.689 52.446 53.050 0.142 0.000 0.873 3 N CB 1.445 39.997 38.487 0.110 0.000 1.137 3 N HN 0.561 nan 8.380 nan 0.000 0.505 4 R N 0.944 121.391 120.500 -0.088 0.000 2.626 4 R HA 0.492 4.834 4.340 0.002 0.000 0.274 4 R C -2.100 174.028 176.300 -0.287 0.000 1.031 4 R CA -0.489 55.510 56.100 -0.169 0.000 0.898 4 R CB 2.443 32.657 30.300 -0.143 0.000 1.222 4 R HN -0.052 nan 8.270 nan 0.000 0.455 5 V N 4.343 124.048 119.914 -0.348 0.000 2.531 5 V HA 0.554 4.676 4.120 0.002 0.000 0.301 5 V C -1.002 174.906 176.094 -0.310 0.000 1.034 5 V CA -0.624 61.512 62.300 -0.272 0.000 0.865 5 V CB 1.558 33.250 31.823 -0.218 0.000 0.995 5 V HN 0.563 nan 8.190 nan 0.000 0.424 6 F N 4.326 124.296 119.950 0.034 0.000 2.469 6 F HA 0.669 5.197 4.527 0.002 0.000 0.332 6 F C 0.084 175.869 175.800 -0.025 0.000 1.103 6 F CA -0.618 57.432 58.000 0.082 0.000 0.979 6 F CB 1.711 40.792 39.000 0.135 0.000 1.137 6 F HN 0.242 nan 8.300 nan 0.000 0.463 7 I N 3.530 124.214 120.570 0.189 0.000 2.362 7 I HA 0.430 4.602 4.170 0.002 0.000 0.289 7 I C -1.092 175.046 176.117 0.035 0.000 0.994 7 I CA -0.732 60.605 61.300 0.062 0.000 1.158 7 I CB 1.645 39.672 38.000 0.045 0.000 1.315 7 I HN 0.194 nan 8.210 nan 0.000 0.451 8 V N 5.068 124.922 119.914 -0.100 0.000 2.349 8 V HA 0.547 4.668 4.120 0.002 0.000 0.284 8 V C -0.868 175.176 176.094 -0.083 0.000 1.014 8 V CA -0.362 61.844 62.300 -0.156 0.000 0.826 8 V CB 1.291 32.832 31.823 -0.469 0.000 1.009 8 V HN 0.678 nan 8.190 nan 0.000 0.431 9 D N 2.891 123.269 120.400 -0.036 0.000 2.812 9 D HA 0.175 4.816 4.640 0.002 0.000 0.210 9 D C -0.006 176.269 176.300 -0.043 0.000 1.260 9 D CA -0.348 53.631 54.000 -0.035 0.000 0.817 9 D CB 2.339 43.126 40.800 -0.022 0.000 1.694 9 D HN 0.553 nan 8.370 nan 0.000 0.530 10 D N 1.332 121.696 120.400 -0.060 0.000 2.349 10 D HA 0.008 4.650 4.640 0.002 0.000 0.224 10 D C 0.200 176.459 176.300 -0.068 0.000 1.029 10 D CA -0.077 53.867 54.000 -0.093 0.000 0.879 10 D CB -0.053 40.680 40.800 -0.110 0.000 0.906 10 D HN 0.313 nan 8.370 nan 0.000 0.528 11 D N -0.213 120.163 120.400 -0.040 0.000 2.336 11 D HA 0.120 4.761 4.640 0.002 0.000 0.249 11 D C 0.885 177.171 176.300 -0.024 0.000 1.213 11 D CA -0.010 53.974 54.000 -0.026 0.000 0.870 11 D CB 1.081 41.873 40.800 -0.013 0.000 1.076 11 D HN -0.209 nan 8.370 nan 0.000 0.483 12 T N 3.646 118.186 114.554 -0.023 0.000 2.746 12 T HA -0.130 4.221 4.350 0.002 0.000 0.267 12 T C 1.871 176.563 174.700 -0.014 0.000 1.039 12 T CA 0.834 62.922 62.100 -0.019 0.000 1.142 12 T CB -0.099 68.760 68.868 -0.015 0.000 0.866 12 T HN 0.435 nan 8.240 nan 0.000 0.444 13 L N 0.696 121.912 121.223 -0.010 0.000 2.083 13 L HA -0.103 4.238 4.340 0.002 0.000 0.209 13 L C 2.871 179.735 176.870 -0.009 0.000 1.083 13 L CA 1.142 55.978 54.840 -0.008 0.000 0.752 13 L CB -1.198 40.858 42.059 -0.005 0.000 0.899 13 L HN 0.289 nan 8.230 nan 0.000 0.433 14 T N -0.953 113.596 114.554 -0.009 0.000 2.737 14 T HA -0.181 4.171 4.350 0.002 0.000 0.265 14 T C 2.091 176.784 174.700 -0.012 0.000 1.038 14 T CA 1.497 63.592 62.100 -0.009 0.000 1.144 14 T CB -0.376 68.488 68.868 -0.006 0.000 0.866 14 T HN 0.375 nan 8.240 nan 0.000 0.434 15 C N 2.006 121.299 119.300 -0.012 0.000 2.413 15 C HA -0.087 4.375 4.460 0.002 0.000 0.276 15 C C 2.784 177.767 174.990 -0.012 0.000 1.248 15 C CA 0.484 59.496 59.018 -0.010 0.000 1.742 15 C CB -1.266 26.468 27.740 -0.011 0.000 2.017 15 C HN 0.564 nan 8.230 nan 0.000 0.481 16 N N 0.942 119.633 118.700 -0.014 0.000 2.106 16 N HA -0.098 4.644 4.740 0.002 0.000 0.188 16 N C 1.542 177.044 175.510 -0.013 0.000 1.029 16 N CA 1.013 54.055 53.050 -0.014 0.000 0.848 16 N CB -0.827 37.653 38.487 -0.012 0.000 1.007 16 N HN 0.399 nan 8.380 nan 0.000 0.423 17 L N 1.481 122.695 121.223 -0.014 0.000 1.990 17 L HA -0.094 4.247 4.340 0.002 0.000 0.213 17 L C 2.049 178.908 176.870 -0.020 0.000 1.072 17 L CA 1.459 56.289 54.840 -0.016 0.000 0.755 17 L CB -0.826 41.223 42.059 -0.017 0.000 0.889 17 L HN 0.121 nan 8.230 nan 0.000 0.432 18 L N -0.777 120.433 121.223 -0.021 0.000 2.046 18 L HA -0.243 4.099 4.340 0.002 0.000 0.208 18 L C 2.651 179.515 176.870 -0.011 0.000 1.077 18 L CA 1.520 56.346 54.840 -0.023 0.000 0.747 18 L CB -0.634 41.411 42.059 -0.023 0.000 0.896 18 L HN 0.278 nan 8.230 nan 0.000 0.432 19 K N -0.563 119.831 120.400 -0.009 0.000 2.063 19 K HA -0.168 4.154 4.320 0.002 0.000 0.208 19 K C 2.095 178.693 176.600 -0.003 0.000 1.048 19 K CA 1.920 58.203 56.287 -0.007 0.000 0.928 19 K CB -0.220 32.272 32.500 -0.013 0.000 0.713 19 K HN 0.279 nan 8.250 nan 0.000 0.442 20 T N 1.348 115.898 114.554 -0.008 0.000 2.821 20 T HA -0.057 4.295 4.350 0.002 0.000 0.267 20 T C 1.845 176.542 174.700 -0.005 0.000 1.046 20 T CA 0.974 63.069 62.100 -0.008 0.000 1.139 20 T CB -0.074 68.788 68.868 -0.010 0.000 0.871 20 T HN 0.137 nan 8.240 nan 0.000 0.454 21 I N 0.565 121.131 120.570 -0.007 0.000 2.252 21 I HA -0.110 4.061 4.170 0.002 0.000 0.245 21 I C 2.384 178.512 176.117 0.018 0.000 1.102 21 I CA 0.846 62.144 61.300 -0.004 0.000 1.385 21 I CB -0.255 37.734 38.000 -0.019 0.000 1.064 21 I HN 0.085 nan 8.210 nan 0.000 0.414 22 V N 0.569 120.503 119.914 0.033 0.000 2.379 22 V HA -0.253 3.869 4.120 0.002 0.000 0.245 22 V C 2.425 178.572 176.094 0.089 0.000 1.044 22 V CA 1.888 64.241 62.300 0.087 0.000 1.036 22 V CB -0.529 31.341 31.823 0.079 0.000 0.664 22 V HN 0.446 nan 8.190 nan 0.000 0.453 23 E N 0.271 120.496 120.200 0.042 0.000 2.153 23 E HA -0.187 4.165 4.350 0.002 0.000 0.194 23 E C -0.440 176.163 176.600 0.004 0.000 0.988 23 E CA 1.279 57.697 56.400 0.029 0.000 0.811 23 E CB -0.615 29.089 29.700 0.007 0.000 0.746 23 E HN 0.486 nan 8.360 nan 0.000 0.466 24 P HA -0.085 nan 4.420 nan 0.000 0.225 24 P C 0.669 177.918 177.300 -0.085 0.000 1.148 24 P CA 1.096 64.172 63.100 -0.040 0.000 0.779 24 P CB 0.120 31.800 31.700 -0.034 0.000 0.780 25 I N -3.697 116.812 120.570 -0.102 0.000 2.947 25 I HA 0.054 4.226 4.170 0.002 0.000 0.263 25 I C 0.297 176.107 176.117 -0.512 0.000 1.130 25 I CA 0.499 61.626 61.300 -0.287 0.000 1.448 25 I CB 0.174 38.038 38.000 -0.227 0.000 1.222 25 I HN -0.268 nan 8.210 nan 0.000 0.453 26 F N 0.619 120.545 119.950 -0.039 0.000 2.500 26 F HA 0.396 4.924 4.527 0.002 0.000 0.349 26 F C 1.118 176.890 175.800 -0.047 0.000 1.127 26 F CA -0.765 57.210 58.000 -0.043 0.000 0.998 26 F CB 1.411 40.382 39.000 -0.047 0.000 1.237 26 F HN -0.174 nan 8.300 nan 0.000 0.439 27 G N 1.822 110.669 108.800 0.079 0.000 2.443 27 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 27 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 27 G C 0.599 175.516 174.900 0.028 0.000 1.131 27 G CA 0.028 45.148 45.100 0.033 0.000 0.775 27 G HN 0.590 nan 8.290 nan 0.000 0.547 28 N N -0.050 118.674 118.700 0.041 0.000 2.719 28 N HA 0.322 5.064 4.740 0.002 0.000 0.243 28 N C -1.270 174.191 175.510 -0.082 0.000 1.104 28 N CA -0.369 52.669 53.050 -0.020 0.000 0.981 28 N CB 0.683 39.157 38.487 -0.022 0.000 1.290 28 N HN 0.031 nan 8.380 nan 0.000 0.513 29 V N 2.791 122.656 119.914 -0.082 0.000 2.789 29 V HA 0.521 4.642 4.120 0.002 0.000 0.311 29 V C -1.503 174.522 176.094 -0.115 0.000 1.073 29 V CA -0.514 61.714 62.300 -0.119 0.000 0.921 29 V CB 2.013 33.811 31.823 -0.041 0.000 1.009 29 V HN 0.473 nan 8.190 nan 0.000 0.426 30 E N 5.182 125.305 120.200 -0.127 0.000 2.290 30 E HA 0.710 5.062 4.350 0.002 0.000 0.274 30 E C -0.927 175.712 176.600 0.064 0.000 0.889 30 E CA -0.832 55.537 56.400 -0.052 0.000 0.760 30 E CB 2.357 32.065 29.700 0.014 0.000 1.206 30 E HN 0.949 nan 8.360 nan 0.000 0.419 31 A N 2.905 125.705 122.820 -0.033 0.000 2.324 31 A HA 0.770 5.092 4.320 0.002 0.000 0.330 31 A C -1.161 176.358 177.584 -0.109 0.000 1.165 31 A CA -0.564 51.494 52.037 0.036 0.000 0.813 31 A CB 0.423 19.421 19.000 -0.003 0.000 1.197 31 A HN 0.510 nan 8.150 nan 0.000 0.484 32 F N 0.317 120.301 119.950 0.057 0.000 2.482 32 F HA 0.399 4.928 4.527 0.003 0.000 0.331 32 F C 0.901 176.701 175.800 0.000 0.000 1.115 32 F CA -0.325 57.718 58.000 0.071 0.000 0.955 32 F CB 2.624 41.692 39.000 0.113 0.000 1.136 32 F HN 0.628 nan 8.300 nan 0.000 0.452 33 Q N 0.508 120.378 119.800 0.117 0.000 2.356 33 Q HA 0.121 4.462 4.340 0.002 0.000 0.205 33 Q C -0.500 175.363 176.000 -0.228 0.000 0.901 33 Q CA 0.488 56.244 55.803 -0.078 0.000 0.938 33 Q CB 0.289 28.919 28.738 -0.180 0.000 1.081 33 Q HN 0.435 nan 8.270 nan 0.000 0.517 34 H N -0.400 118.762 119.070 0.153 0.000 2.685 34 H HA 0.183 4.740 4.556 0.002 0.000 0.307 34 H C -1.944 173.465 175.328 0.135 0.000 1.017 34 H CA -1.982 54.138 56.048 0.121 0.000 1.237 34 H CB 1.660 31.486 29.762 0.107 0.000 1.409 34 H HN -0.034 nan 8.280 nan 0.000 0.488 35 P HA -0.166 nan 4.420 nan 0.000 0.218 35 P C 1.957 179.298 177.300 0.069 0.000 1.149 35 P CA 1.497 64.649 63.100 0.087 0.000 0.817 35 P CB 0.308 32.028 31.700 0.034 0.000 0.785 36 R N 0.250 120.792 120.500 0.070 0.000 2.127 36 R HA -0.057 4.284 4.340 0.002 0.000 0.238 36 R C 2.264 178.557 176.300 -0.011 0.000 1.134 36 R CA 2.069 58.175 56.100 0.010 0.000 0.975 36 R CB -2.118 28.204 30.300 0.037 0.000 0.865 36 R HN 0.314 nan 8.270 nan 0.000 0.447 37 A N -0.237 122.635 122.820 0.087 0.000 1.897 37 A HA 0.097 4.418 4.320 0.002 0.000 0.215 37 A C 2.215 179.750 177.584 -0.082 0.000 1.181 37 A CA 1.323 53.422 52.037 0.102 0.000 0.620 37 A CB -0.529 18.665 19.000 0.324 0.000 0.821 37 A HN 0.668 nan 8.150 nan 0.000 0.443 38 F N 0.920 120.615 119.950 -0.425 0.000 2.161 38 F HA -0.124 4.404 4.527 0.002 0.000 0.300 38 F C 1.655 177.101 175.800 -0.589 0.000 1.089 38 F CA 1.496 58.964 58.000 -0.887 0.000 1.282 38 F CB -0.217 38.260 39.000 -0.873 0.000 1.010 38 F HN 0.126 nan 8.300 nan 0.000 0.485 39 L N 0.149 121.042 121.223 -0.550 0.000 2.551 39 L HA -0.111 4.230 4.340 0.002 0.000 0.228 39 L C 2.219 178.724 176.870 -0.607 0.000 1.153 39 L CA 1.280 55.652 54.840 -0.780 0.000 0.851 39 L CB -1.213 40.395 42.059 -0.752 0.000 0.959 39 L HN 0.333 nan 8.230 nan 0.000 0.451 40 T N -2.759 111.546 114.554 -0.415 0.000 3.113 40 T HA 0.110 4.461 4.350 0.002 0.000 0.256 40 T C 0.753 175.274 174.700 -0.299 0.000 1.131 40 T CA 0.029 61.965 62.100 -0.275 0.000 1.074 40 T CB -0.215 68.565 68.868 -0.148 0.000 0.944 40 T HN 0.085 nan 8.240 nan 0.000 0.516 41 L N 2.615 123.557 121.223 -0.468 0.000 2.375 41 L HA 0.482 4.823 4.340 0.002 0.000 0.271 41 L C 0.491 177.124 176.870 -0.394 0.000 1.107 41 L CA -0.961 53.632 54.840 -0.412 0.000 0.806 41 L CB 1.245 42.967 42.059 -0.562 0.000 1.146 41 L HN 0.231 nan 8.230 nan 0.000 0.447 42 S N 3.034 118.589 115.700 -0.243 0.000 2.457 42 S HA 0.678 5.149 4.470 0.002 0.000 0.289 42 S C -0.584 173.922 174.600 -0.157 0.000 1.163 42 S CA -0.850 57.238 58.200 -0.188 0.000 1.078 42 S CB 0.776 63.912 63.200 -0.107 0.000 0.987 42 S HN 0.443 nan 8.310 nan 0.000 0.482 43 L N 3.067 124.195 121.223 -0.158 0.000 2.358 43 L HA 0.627 4.969 4.340 0.002 0.000 0.268 43 L C 0.273 177.138 176.870 -0.008 0.000 1.032 43 L CA -0.948 53.842 54.840 -0.083 0.000 0.805 43 L CB 1.170 43.160 42.059 -0.115 0.000 1.253 43 L HN 0.916 nan 8.230 nan 0.000 0.452 44 N N -1.233 117.494 118.700 0.046 0.000 2.966 44 N HA 0.275 5.016 4.740 0.002 0.000 0.314 44 N C -0.057 175.487 175.510 0.057 0.000 1.397 44 N CA -0.984 52.092 53.050 0.043 0.000 0.776 44 N CB 0.864 39.378 38.487 0.045 0.000 1.576 44 N HN 0.359 nan 8.380 nan 0.000 0.592 45 K N -1.152 119.275 120.400 0.046 0.000 2.283 45 K HA -0.007 4.314 4.320 0.002 0.000 0.202 45 K C 0.744 177.373 176.600 0.048 0.000 1.048 45 K CA 1.198 57.512 56.287 0.044 0.000 0.948 45 K CB -0.012 32.510 32.500 0.036 0.000 0.742 45 K HN 0.531 nan 8.250 nan 0.000 0.458 46 Q N 0.480 120.312 119.800 0.053 0.000 2.360 46 Q HA 0.035 4.377 4.340 0.002 0.000 0.202 46 Q C -0.776 175.249 176.000 0.041 0.000 0.915 46 Q CA 0.142 55.972 55.803 0.046 0.000 0.943 46 Q CB 0.623 29.391 28.738 0.050 0.000 1.064 46 Q HN 0.184 nan 8.270 nan 0.000 0.511 47 D N 0.360 120.810 120.400 0.083 0.000 2.210 47 D HA 0.293 4.934 4.640 0.002 0.000 0.249 47 D C -0.319 176.035 176.300 0.089 0.000 1.062 47 D CA -0.106 53.976 54.000 0.135 0.000 0.891 47 D CB 1.501 42.481 40.800 0.301 0.000 1.186 47 D HN 0.055 nan 8.370 nan 0.000 0.432 48 I N 2.081 122.678 120.570 0.044 0.000 2.433 48 I HA 0.344 4.515 4.170 0.002 0.000 0.292 48 I C -0.143 176.048 176.117 0.124 0.000 1.001 48 I CA -0.724 60.587 61.300 0.019 0.000 1.119 48 I CB 1.472 39.376 38.000 -0.160 0.000 1.289 48 I HN 0.067 nan 8.210 nan 0.000 0.438 49 I N 6.948 127.597 120.570 0.132 0.000 2.378 49 I HA 0.419 4.590 4.170 0.002 0.000 0.291 49 I C -0.425 175.726 176.117 0.058 0.000 0.992 49 I CA -0.463 60.908 61.300 0.118 0.000 1.154 49 I CB 1.696 39.757 38.000 0.101 0.000 1.315 49 I HN 0.351 nan 8.210 nan 0.000 0.448 50 I N 7.106 127.692 120.570 0.027 0.000 2.328 50 I HA 0.321 4.492 4.170 0.002 0.000 0.287 50 I C -0.858 175.241 176.117 -0.029 0.000 1.012 50 I CA -0.565 60.751 61.300 0.026 0.000 1.195 50 I CB 1.444 39.462 38.000 0.030 0.000 1.350 50 I HN 0.341 nan 8.210 nan 0.000 0.464 51 L N 7.124 128.336 121.223 -0.018 0.000 2.349 51 L HA 0.488 4.830 4.340 0.002 0.000 0.278 51 L C -0.486 176.374 176.870 -0.017 0.000 0.996 51 L CA -0.146 54.659 54.840 -0.058 0.000 0.825 51 L CB 1.501 43.522 42.059 -0.063 0.000 1.243 51 L HN 0.447 nan 8.230 nan 0.000 0.412 52 D N 3.935 124.320 120.400 -0.025 0.000 2.302 52 D HA 0.130 4.771 4.640 0.002 0.000 0.248 52 D C 1.070 177.362 176.300 -0.014 0.000 1.094 52 D CA -0.114 53.884 54.000 -0.005 0.000 0.897 52 D CB 1.380 42.177 40.800 -0.006 0.000 1.200 52 D HN 0.717 nan 8.370 nan 0.000 0.429 53 L N 3.315 124.536 121.223 -0.003 0.000 2.201 53 L HA -0.048 4.294 4.340 0.002 0.000 0.212 53 L C 1.457 178.300 176.870 -0.045 0.000 1.105 53 L CA 0.344 55.174 54.840 -0.018 0.000 0.775 53 L CB -0.335 41.720 42.059 -0.008 0.000 0.913 53 L HN 0.618 nan 8.230 nan 0.000 0.440 54 M N -0.726 118.846 119.600 -0.046 0.000 2.503 54 M HA -0.183 4.299 4.480 0.002 0.000 0.208 54 M C -0.463 175.761 176.300 -0.126 0.000 0.434 54 M CA 0.590 55.851 55.300 -0.065 0.000 0.551 54 M CB -0.983 31.585 32.600 -0.053 0.000 2.025 54 M HN 0.117 nan 8.290 nan 0.000 0.827 55 M N 0.765 120.239 119.600 -0.209 0.000 2.242 55 M HA 0.251 4.733 4.480 0.002 0.000 0.344 55 M C -0.943 175.068 176.300 -0.481 0.000 1.140 55 M CA -1.255 53.762 55.300 -0.471 0.000 1.160 55 M CB -0.004 32.081 32.600 -0.857 0.000 1.491 55 M HN 0.020 nan 8.290 nan 0.000 0.459 56 P HA 0.095 nan 4.420 nan 0.000 0.261 56 P C 0.130 177.304 177.300 -0.211 0.000 1.268 56 P CA 0.376 63.207 63.100 -0.450 0.000 0.833 56 P CB 0.243 31.778 31.700 -0.275 0.000 1.231 57 D N 1.087 121.397 120.400 -0.151 0.000 2.263 57 D HA -0.062 4.580 4.640 0.002 0.000 0.208 57 D C 1.073 177.326 176.300 -0.079 0.000 0.971 57 D CA 0.820 54.767 54.000 -0.087 0.000 0.867 57 D CB -0.217 40.547 40.800 -0.061 0.000 0.929 57 D HN 0.179 nan 8.370 nan 0.000 0.492 58 M N -0.066 119.474 119.600 -0.101 0.000 2.872 58 M HA -0.202 4.280 4.480 0.002 0.000 0.200 58 M C -0.065 176.212 176.300 -0.038 0.000 0.582 58 M CA 0.306 55.565 55.300 -0.069 0.000 0.706 58 M CB -1.363 31.204 32.600 -0.055 0.000 2.560 58 M HN -0.115 nan 8.290 nan 0.000 0.476 59 D N 0.587 120.965 120.400 -0.037 0.000 2.178 59 D HA -0.024 4.617 4.640 0.002 0.000 0.201 59 D C 1.928 178.220 176.300 -0.014 0.000 0.980 59 D CA 1.800 55.789 54.000 -0.019 0.000 0.842 59 D CB -0.152 40.636 40.800 -0.019 0.000 0.948 59 D HN 0.721 nan 8.370 nan 0.000 0.472 60 G N 0.843 109.627 108.800 -0.026 0.000 2.408 60 G HA2 -0.165 3.797 3.960 0.002 0.000 0.217 60 G HA3 -0.165 3.797 3.960 0.002 0.000 0.217 60 G C 1.581 176.479 174.900 -0.002 0.000 1.150 60 G CA 0.124 45.213 45.100 -0.018 0.000 0.776 60 G HN 0.170 nan 8.290 nan 0.000 0.542 61 I N 1.341 121.906 120.570 -0.009 0.000 2.226 61 I HA -0.147 4.024 4.170 0.002 0.000 0.245 61 I C 2.490 178.619 176.117 0.020 0.000 1.100 61 I CA 1.486 62.787 61.300 0.001 0.000 1.374 61 I CB -1.198 36.795 38.000 -0.011 0.000 1.057 61 I HN 0.397 nan 8.210 nan 0.000 0.413 62 E N 1.285 121.498 120.200 0.021 0.000 2.070 62 E HA -0.202 4.149 4.350 0.002 0.000 0.197 62 E C 2.286 178.932 176.600 0.075 0.000 1.004 62 E CA 1.993 58.419 56.400 0.042 0.000 0.805 62 E CB 0.058 29.776 29.700 0.030 0.000 0.744 62 E HN 0.237 nan 8.360 nan 0.000 0.451 63 V N 0.900 120.851 119.914 0.061 0.000 2.343 63 V HA -0.269 3.852 4.120 0.002 0.000 0.247 63 V C 2.399 178.569 176.094 0.126 0.000 1.051 63 V CA 1.900 64.257 62.300 0.095 0.000 1.036 63 V CB -0.437 31.431 31.823 0.074 0.000 0.654 63 V HN 0.345 nan 8.190 nan 0.000 0.451 64 I N -0.439 120.179 120.570 0.080 0.000 2.226 64 I HA -0.227 3.944 4.170 0.002 0.000 0.245 64 I C 2.739 178.900 176.117 0.074 0.000 1.100 64 I CA 1.617 62.959 61.300 0.071 0.000 1.374 64 I CB -0.429 37.593 38.000 0.037 0.000 1.057 64 I HN 0.206 nan 8.210 nan 0.000 0.413 65 R N 0.233 120.776 120.500 0.070 0.000 2.073 65 R HA -0.256 4.085 4.340 0.002 0.000 0.234 65 R C 2.439 178.786 176.300 0.078 0.000 1.134 65 R CA 2.106 58.238 56.100 0.054 0.000 0.952 65 R CB -0.500 29.826 30.300 0.044 0.000 0.850 65 R HN 0.412 nan 8.270 nan 0.000 0.433 66 H N 0.450 119.549 119.070 0.048 0.000 2.289 66 H HA -0.135 4.423 4.556 0.003 0.000 0.296 66 H C 2.130 177.536 175.328 0.130 0.000 1.091 66 H CA 2.506 58.613 56.048 0.098 0.000 1.274 66 H CB -0.259 29.536 29.762 0.056 0.000 1.364 66 H HN 0.181 nan 8.280 nan 0.000 0.490 67 L N -0.251 121.104 121.223 0.220 0.000 2.083 67 L HA -0.161 4.180 4.340 0.002 0.000 0.209 67 L C 2.913 179.815 176.870 0.053 0.000 1.083 67 L CA 0.924 55.849 54.840 0.142 0.000 0.752 67 L CB -0.630 41.513 42.059 0.140 0.000 0.899 67 L HN 0.474 nan 8.230 nan 0.000 0.433 68 A N -0.075 122.763 122.820 0.030 0.000 1.877 68 A HA -0.268 4.053 4.320 0.002 0.000 0.216 68 A C 2.269 179.814 177.584 -0.064 0.000 1.186 68 A CA 1.842 53.874 52.037 -0.009 0.000 0.620 68 A CB -0.578 18.417 19.000 -0.008 0.000 0.822 68 A HN 0.467 nan 8.150 nan 0.000 0.443 69 E N -0.802 119.329 120.200 -0.114 0.000 2.130 69 E HA -0.240 4.111 4.350 0.002 0.000 0.196 69 E C 1.118 177.495 176.600 -0.371 0.000 0.998 69 E CA 1.297 57.545 56.400 -0.252 0.000 0.806 69 E CB -0.189 29.309 29.700 -0.337 0.000 0.738 69 E HN 0.774 nan 8.360 nan 0.000 0.459 70 H N 0.202 119.149 119.070 -0.205 0.000 2.538 70 H HA 0.111 4.668 4.556 0.002 0.000 0.286 70 H C 0.007 175.273 175.328 -0.102 0.000 1.035 70 H CA 0.250 56.192 56.048 -0.177 0.000 1.169 70 H CB 0.459 30.069 29.762 -0.254 0.000 1.417 70 H HN 0.070 nan 8.280 nan 0.000 0.567 71 K N 0.952 121.343 120.400 -0.016 0.000 3.078 71 K HA -0.171 4.151 4.320 0.002 0.000 0.261 71 K C 0.288 176.898 176.600 0.018 0.000 0.947 71 K CA 0.318 56.602 56.287 -0.004 0.000 0.702 71 K CB -1.713 30.778 32.500 -0.014 0.000 1.318 71 K HN 0.234 nan 8.250 nan 0.000 0.473 72 S N 1.524 117.243 115.700 0.032 0.000 2.593 72 S HA 0.034 4.505 4.470 0.002 0.000 0.300 72 S C -0.442 174.176 174.600 0.030 0.000 1.267 72 S CA -0.804 57.414 58.200 0.029 0.000 1.065 72 S CB 0.713 63.935 63.200 0.038 0.000 0.807 72 S HN 0.234 nan 8.310 nan 0.000 0.499 73 P HA 0.220 nan 4.420 nan 0.000 0.255 73 P C 0.106 177.433 177.300 0.044 0.000 1.248 73 P CA 0.014 63.133 63.100 0.032 0.000 0.807 73 P CB -0.106 31.610 31.700 0.027 0.000 1.150 74 A N 0.451 123.303 122.820 0.054 0.000 2.406 74 A HA 0.358 4.679 4.320 0.002 0.000 0.243 74 A C 0.490 178.120 177.584 0.075 0.000 1.082 74 A CA 0.045 52.127 52.037 0.074 0.000 0.786 74 A CB -0.072 18.987 19.000 0.098 0.000 1.029 74 A HN 0.113 nan 8.150 nan 0.000 0.495 75 S N -0.172 115.574 115.700 0.077 0.000 2.562 75 S HA 0.510 4.982 4.470 0.002 0.000 0.275 75 S C -0.553 174.106 174.600 0.097 0.000 1.281 75 S CA -0.258 57.991 58.200 0.082 0.000 1.045 75 S CB 0.822 64.068 63.200 0.076 0.000 0.962 75 S HN 0.604 nan 8.310 nan 0.000 0.503 76 L N 3.756 125.039 121.223 0.101 0.000 2.386 76 L HA 0.650 4.991 4.340 0.002 0.000 0.271 76 L C -1.363 175.573 176.870 0.110 0.000 0.993 76 L CA -0.342 54.556 54.840 0.096 0.000 0.819 76 L CB 1.290 43.394 42.059 0.075 0.000 1.294 76 L HN 0.629 nan 8.230 nan 0.000 0.414 77 I N 5.771 126.413 120.570 0.120 0.000 2.418 77 I HA 0.387 4.559 4.170 0.002 0.000 0.287 77 I C -0.856 175.330 176.117 0.115 0.000 1.008 77 I CA -0.578 60.812 61.300 0.150 0.000 1.104 77 I CB 1.636 39.784 38.000 0.246 0.000 1.264 77 I HN 0.409 nan 8.210 nan 0.000 0.438 78 L N 7.271 128.548 121.223 0.089 0.000 2.309 78 L HA 0.659 5.001 4.340 0.002 0.000 0.282 78 L C -0.211 176.722 176.870 0.106 0.000 1.036 78 L CA -0.719 54.163 54.840 0.070 0.000 0.806 78 L CB 1.591 43.671 42.059 0.034 0.000 1.220 78 L HN 0.553 nan 8.230 nan 0.000 0.429 79 I N -0.508 120.119 120.570 0.095 0.000 2.934 79 I HA 0.867 5.038 4.170 0.002 0.000 0.306 79 I C -0.774 175.391 176.117 0.080 0.000 1.110 79 I CA -0.477 60.893 61.300 0.118 0.000 1.019 79 I CB 2.431 40.508 38.000 0.128 0.000 1.227 79 I HN 0.574 nan 8.210 nan 0.000 0.434 80 S N 1.721 117.475 115.700 0.089 0.000 2.579 80 S HA 0.561 5.032 4.470 0.002 0.000 0.290 80 S C -0.075 174.583 174.600 0.098 0.000 1.123 80 S CA 0.002 58.256 58.200 0.090 0.000 0.894 80 S CB 1.438 64.698 63.200 0.100 0.000 1.095 80 S HN 1.168 nan 8.310 nan 0.000 0.450 81 G N 1.695 110.558 108.800 0.105 0.000 3.126 81 G HA2 0.132 4.093 3.960 0.002 0.000 0.224 81 G HA3 0.132 4.093 3.960 0.002 0.000 0.224 81 G C 0.568 175.533 174.900 0.109 0.000 1.142 81 G CA 0.043 45.197 45.100 0.089 0.000 0.759 81 G HN 0.699 nan 8.290 nan 0.000 0.550 82 Y N 0.785 121.093 120.300 0.014 0.000 2.231 82 Y HA 0.184 4.735 4.550 0.002 0.000 0.294 82 Y C 0.130 176.037 175.900 0.011 0.000 1.120 82 Y CA 1.175 59.282 58.100 0.011 0.000 1.141 82 Y CB 0.808 39.274 38.460 0.010 0.000 1.022 82 Y HN 0.179 nan 8.280 nan 0.000 0.523 83 D N -1.209 119.232 120.400 0.068 0.000 2.711 83 D HA 0.027 4.669 4.640 0.002 0.000 0.204 83 D C -0.046 176.286 176.300 0.053 0.000 1.257 83 D CA 0.661 54.649 54.000 -0.021 0.000 0.808 83 D CB 1.122 41.886 40.800 -0.059 0.000 1.780 83 D HN 0.207 nan 8.370 nan 0.000 0.537 84 S N 1.535 117.248 115.700 0.022 0.000 2.470 84 S HA 0.084 4.555 4.470 0.002 0.000 0.225 84 S C 1.891 176.524 174.600 0.055 0.000 1.006 84 S CA 1.097 59.318 58.200 0.035 0.000 0.934 84 S CB 0.189 63.393 63.200 0.006 0.000 0.778 84 S HN 0.478 nan 8.310 nan 0.000 0.517 85 G N 1.734 110.562 108.800 0.047 0.000 2.408 85 G HA2 -0.081 3.881 3.960 0.002 0.000 0.217 85 G HA3 -0.081 3.881 3.960 0.002 0.000 0.217 85 G C 1.372 176.332 174.900 0.100 0.000 1.150 85 G CA 0.892 46.036 45.100 0.073 0.000 0.776 85 G HN 0.448 nan 8.290 nan 0.000 0.542 86 V N 0.705 120.675 119.914 0.094 0.000 2.343 86 V HA -0.128 3.993 4.120 0.002 0.000 0.247 86 V C 2.676 178.820 176.094 0.085 0.000 1.051 86 V CA 1.567 63.928 62.300 0.101 0.000 1.036 86 V CB -0.421 31.501 31.823 0.166 0.000 0.654 86 V HN 0.346 nan 8.190 nan 0.000 0.451 87 L N 0.118 121.398 121.223 0.094 0.000 2.012 87 L HA -0.212 4.130 4.340 0.002 0.000 0.210 87 L C 2.458 179.373 176.870 0.074 0.000 1.073 87 L CA 2.566 57.452 54.840 0.075 0.000 0.748 87 L CB -1.035 41.068 42.059 0.073 0.000 0.891 87 L HN 0.542 nan 8.230 nan 0.000 0.431 88 H N -1.179 117.888 119.070 -0.006 0.000 2.389 88 H HA -0.077 4.480 4.556 0.002 0.000 0.299 88 H C 2.190 177.512 175.328 -0.010 0.000 1.081 88 H CA 1.737 57.773 56.048 -0.019 0.000 1.345 88 H CB -0.068 29.679 29.762 -0.024 0.000 1.393 88 H HN 0.407 nan 8.280 nan 0.000 0.520 89 S N 0.185 115.855 115.700 -0.050 0.000 2.359 89 S HA -0.218 4.254 4.470 0.002 0.000 0.224 89 S C 2.434 176.974 174.600 -0.100 0.000 1.035 89 S CA 1.085 59.224 58.200 -0.101 0.000 1.018 89 S CB -0.701 62.491 63.200 -0.013 0.000 0.876 89 S HN 0.681 nan 8.310 nan 0.000 0.448 90 A N 1.314 124.105 122.820 -0.049 0.000 1.933 90 A HA -0.165 4.156 4.320 0.002 0.000 0.218 90 A C 2.072 179.622 177.584 -0.056 0.000 1.175 90 A CA 1.724 53.739 52.037 -0.036 0.000 0.628 90 A CB -0.598 18.397 19.000 -0.008 0.000 0.814 90 A HN 0.627 nan 8.150 nan 0.000 0.444 91 E N -0.605 119.547 120.200 -0.080 0.000 2.051 91 E HA -0.168 4.183 4.350 0.002 0.000 0.192 91 E C 1.949 178.477 176.600 -0.120 0.000 0.991 91 E CA 1.714 58.063 56.400 -0.086 0.000 0.799 91 E CB -0.211 29.439 29.700 -0.084 0.000 0.748 91 E HN 0.531 nan 8.360 nan 0.000 0.449 92 T N 1.617 116.043 114.554 -0.214 0.000 2.684 92 T HA -0.150 4.202 4.350 0.002 0.000 0.267 92 T C 1.929 176.567 174.700 -0.103 0.000 1.036 92 T CA 1.350 63.334 62.100 -0.193 0.000 1.148 92 T CB -0.229 68.472 68.868 -0.278 0.000 0.863 92 T HN 0.151 nan 8.240 nan 0.000 0.436 93 L N 0.644 121.816 121.223 -0.086 0.000 2.046 93 L HA -0.078 4.264 4.340 0.002 0.000 0.208 93 L C 3.038 179.887 176.870 -0.035 0.000 1.077 93 L CA 1.274 56.084 54.840 -0.050 0.000 0.747 93 L CB -0.638 41.398 42.059 -0.039 0.000 0.896 93 L HN 0.247 nan 8.230 nan 0.000 0.432 94 A N -0.190 122.610 122.820 -0.032 0.000 1.930 94 A HA -0.120 4.201 4.320 0.002 0.000 0.217 94 A C 2.245 179.822 177.584 -0.013 0.000 1.175 94 A CA 1.207 53.235 52.037 -0.014 0.000 0.627 94 A CB -0.580 18.418 19.000 -0.004 0.000 0.815 94 A HN 0.344 nan 8.150 nan 0.000 0.443 95 L N -0.447 120.762 121.223 -0.023 0.000 2.093 95 L HA -0.134 4.207 4.340 0.002 0.000 0.208 95 L C 2.926 179.786 176.870 -0.015 0.000 1.085 95 L CA 1.507 56.337 54.840 -0.016 0.000 0.755 95 L CB -0.262 41.783 42.059 -0.024 0.000 0.904 95 L HN 0.539 nan 8.230 nan 0.000 0.435 96 S N -1.197 114.488 115.700 -0.024 0.000 2.428 96 S HA -0.150 4.321 4.470 0.002 0.000 0.230 96 S C 1.743 176.333 174.600 -0.016 0.000 1.014 96 S CA 0.757 58.944 58.200 -0.021 0.000 0.957 96 S CB -0.339 62.845 63.200 -0.027 0.000 0.784 96 S HN 0.513 nan 8.310 nan 0.000 0.499 97 C N 1.605 120.896 119.300 -0.016 0.000 2.551 97 C HA 0.507 4.968 4.460 0.002 0.000 0.284 97 C C 1.945 176.929 174.990 -0.010 0.000 1.329 97 C CA -0.126 58.884 59.018 -0.014 0.000 1.683 97 C CB -1.533 26.199 27.740 -0.013 0.000 1.730 97 C HN 0.861 nan 8.230 nan 0.000 0.591 98 G N 0.529 109.326 108.800 -0.006 0.000 2.159 98 G HA2 -0.230 3.731 3.960 0.002 0.000 0.256 98 G HA3 -0.230 3.731 3.960 0.002 0.000 0.256 98 G C 0.061 174.966 174.900 0.007 0.000 0.977 98 G CA -0.164 44.935 45.100 -0.001 0.000 0.652 98 G HN 0.528 nan 8.290 nan 0.000 0.531 99 L N 0.283 121.513 121.223 0.010 0.000 2.417 99 L HA 0.332 4.674 4.340 0.002 0.000 0.268 99 L C 0.859 177.744 176.870 0.026 0.000 1.158 99 L CA -0.710 54.143 54.840 0.022 0.000 0.819 99 L CB 0.663 42.738 42.059 0.027 0.000 1.112 99 L HN 0.113 nan 8.230 nan 0.000 0.458 100 N N 1.915 120.638 118.700 0.037 0.000 2.968 100 N HA 0.121 4.862 4.740 0.002 0.000 0.271 100 N C -0.918 174.625 175.510 0.055 0.000 1.174 100 N CA -0.210 52.867 53.050 0.045 0.000 1.096 100 N CB 0.113 38.630 38.487 0.050 0.000 1.403 100 N HN 0.257 nan 8.380 nan 0.000 0.522 101 V N 4.879 124.818 119.914 0.042 0.000 2.439 101 V HA 0.079 4.200 4.120 0.002 0.000 0.271 101 V C 1.755 177.879 176.094 0.051 0.000 1.040 101 V CA -0.177 62.148 62.300 0.043 0.000 1.002 101 V CB 0.380 32.212 31.823 0.015 0.000 1.000 101 V HN 0.537 nan 8.190 nan 0.000 0.477 102 I N 1.572 122.196 120.570 0.091 0.000 3.941 102 I HA 0.432 4.603 4.170 0.002 0.000 0.321 102 I C 0.669 176.795 176.117 0.015 0.000 1.284 102 I CA 0.324 61.706 61.300 0.137 0.000 1.226 102 I CB 0.150 38.327 38.000 0.294 0.000 1.045 102 I HN 0.672 nan 8.210 nan 0.000 0.420 103 N N -0.175 118.484 118.700 -0.069 0.000 3.348 103 N HA 0.349 5.091 4.740 0.002 0.000 0.233 103 N C -1.299 174.068 175.510 -0.238 0.000 1.440 103 N CA -0.208 52.653 53.050 -0.316 0.000 0.887 103 N CB 1.790 39.843 38.487 -0.723 0.000 1.410 103 N HN 0.225 nan 8.380 nan 0.000 0.502 104 T N -1.172 113.112 114.554 -0.450 0.000 2.900 104 T HA 0.717 5.069 4.350 0.002 0.000 0.303 104 T C -1.509 172.803 174.700 -0.647 0.000 1.142 104 T CA -0.526 61.399 62.100 -0.292 0.000 1.007 104 T CB 1.103 69.883 68.868 -0.146 0.000 1.156 104 T HN 0.227 nan 8.240 nan 0.000 0.490 105 F N 1.095 121.024 119.950 -0.035 0.000 2.561 105 F HA 0.536 5.065 4.527 0.004 0.000 0.313 105 F C 0.901 176.700 175.800 -0.003 0.000 1.126 105 F CA -0.824 57.161 58.000 -0.024 0.000 0.918 105 F CB 2.383 41.373 39.000 -0.017 0.000 1.199 105 F HN 0.898 nan 8.300 nan 0.000 0.444 106 T N -0.273 114.366 114.554 0.142 0.000 2.899 106 T HA 0.422 4.774 4.350 0.002 0.000 0.295 106 T C -0.303 174.464 174.700 0.112 0.000 1.033 106 T CA -0.922 61.240 62.100 0.102 0.000 1.084 106 T CB 0.894 69.796 68.868 0.057 0.000 0.979 106 T HN 0.495 nan 8.240 nan 0.000 0.532 107 K N 2.188 122.636 120.400 0.081 0.000 2.110 107 K HA 0.439 4.761 4.320 0.002 0.000 0.263 107 K C -2.296 174.331 176.600 0.045 0.000 0.975 107 K CA -1.969 54.355 56.287 0.060 0.000 0.895 107 K CB 0.627 33.158 32.500 0.052 0.000 1.060 107 K HN 0.544 nan 8.250 nan 0.000 0.448 108 P HA 0.078 nan 4.420 nan 0.000 0.271 108 P C -0.236 177.087 177.300 0.039 0.000 1.220 108 P CA -0.259 62.859 63.100 0.030 0.000 0.768 108 P CB 0.397 32.109 31.700 0.020 0.000 0.848 109 I N 2.799 123.386 120.570 0.028 0.000 2.710 109 I HA -0.044 4.127 4.170 0.002 0.000 0.286 109 I C 1.195 177.323 176.117 0.019 0.000 1.181 109 I CA 0.281 61.594 61.300 0.021 0.000 1.430 109 I CB -0.524 37.449 38.000 -0.044 0.000 1.367 109 I HN 0.457 nan 8.210 nan 0.000 0.577 110 N N 5.187 123.921 118.700 0.056 0.000 2.439 110 N HA 0.024 4.766 4.740 0.002 0.000 0.243 110 N C 1.090 176.600 175.510 -0.000 0.000 1.088 110 N CA -0.011 53.072 53.050 0.055 0.000 0.940 110 N CB 0.843 39.405 38.487 0.125 0.000 1.180 110 N HN 0.680 nan 8.380 nan 0.000 0.505 111 T N 0.991 115.536 114.554 -0.014 0.000 2.942 111 T HA -0.044 4.308 4.350 0.002 0.000 0.265 111 T C 1.222 175.913 174.700 -0.015 0.000 1.062 111 T CA 0.883 62.960 62.100 -0.039 0.000 1.139 111 T CB 0.026 68.878 68.868 -0.026 0.000 0.883 111 T HN 0.337 nan 8.240 nan 0.000 0.468 112 E N 1.296 121.505 120.200 0.015 0.000 2.051 112 E HA -0.037 4.314 4.350 0.002 0.000 0.192 112 E C 2.382 179.021 176.600 0.065 0.000 0.991 112 E CA 1.051 57.471 56.400 0.034 0.000 0.799 112 E CB -0.756 28.967 29.700 0.039 0.000 0.748 112 E HN 0.361 nan 8.360 nan 0.000 0.449 113 V N 0.801 120.773 119.914 0.095 0.000 2.343 113 V HA -0.217 3.904 4.120 0.002 0.000 0.247 113 V C 2.225 178.444 176.094 0.208 0.000 1.051 113 V CA 1.523 63.934 62.300 0.185 0.000 1.036 113 V CB -0.468 31.513 31.823 0.264 0.000 0.654 113 V HN 0.215 nan 8.190 nan 0.000 0.451 114 L N 0.008 121.227 121.223 -0.005 0.000 2.056 114 L HA -0.130 4.212 4.340 0.002 0.000 0.207 114 L C 2.452 179.350 176.870 0.047 0.000 1.078 114 L CA 2.413 57.142 54.840 -0.185 0.000 0.749 114 L CB -0.945 40.803 42.059 -0.518 0.000 0.901 114 L HN 0.341 nan 8.230 nan 0.000 0.433 115 T N -1.044 113.527 114.554 0.029 0.000 2.652 115 T HA -0.247 4.105 4.350 0.002 0.000 0.267 115 T C 1.977 176.724 174.700 0.080 0.000 1.039 115 T CA 1.880 64.007 62.100 0.044 0.000 1.153 115 T CB -0.867 68.013 68.868 0.020 0.000 0.863 115 T HN 0.514 nan 8.240 nan 0.000 0.428 116 C N 0.834 120.198 119.300 0.107 0.000 2.413 116 C HA -0.051 4.410 4.460 0.002 0.000 0.277 116 C C 2.345 177.436 174.990 0.169 0.000 1.265 116 C CA 0.132 59.222 59.018 0.120 0.000 1.752 116 C CB -1.501 26.320 27.740 0.134 0.000 1.998 116 C HN 0.584 nan 8.230 nan 0.000 0.489 117 F N 1.258 121.275 119.950 0.112 0.000 2.163 117 F HA 0.027 4.555 4.527 0.001 0.000 0.297 117 F C 2.084 177.974 175.800 0.150 0.000 1.094 117 F CA 1.337 59.428 58.000 0.152 0.000 1.290 117 F CB -0.500 38.658 39.000 0.263 0.000 1.017 117 F HN 0.084 nan 8.300 nan 0.000 0.483 118 L N -0.442 120.822 121.223 0.067 0.000 2.046 118 L HA -0.216 4.125 4.340 0.002 0.000 0.208 118 L C 2.346 179.238 176.870 0.038 0.000 1.077 118 L CA 1.729 56.607 54.840 0.063 0.000 0.747 118 L CB -1.265 40.916 42.059 0.203 0.000 0.896 118 L HN 0.109 nan 8.230 nan 0.000 0.432 119 T N -0.493 114.052 114.554 -0.016 0.000 2.699 119 T HA -0.220 4.132 4.350 0.002 0.000 0.268 119 T C 2.061 176.710 174.700 -0.085 0.000 1.036 119 T CA 1.872 63.926 62.100 -0.077 0.000 1.147 119 T CB -0.301 68.541 68.868 -0.044 0.000 0.862 119 T HN 0.569 nan 8.240 nan 0.000 0.446 120 S N 1.237 116.885 115.700 -0.085 0.000 2.453 120 S HA 0.087 4.558 4.470 0.002 0.000 0.231 120 S C 1.929 176.468 174.600 -0.102 0.000 1.005 120 S CA 0.517 58.666 58.200 -0.084 0.000 0.949 120 S CB -0.615 62.546 63.200 -0.065 0.000 0.774 120 S HN 0.479 nan 8.310 nan 0.000 0.510 121 L N 2.102 123.249 121.223 -0.126 0.000 2.418 121 L HA 0.154 4.496 4.340 0.002 0.000 0.218 121 L C 1.576 178.546 176.870 0.167 0.000 1.125 121 L CA 0.298 55.130 54.840 -0.014 0.000 0.835 121 L CB -0.519 41.529 42.059 -0.019 0.000 0.953 121 L HN 0.446 nan 8.230 nan 0.000 0.454 122 S N -1.153 114.578 115.700 0.051 0.000 2.669 122 S HA 0.154 4.625 4.470 0.002 0.000 0.270 122 S C 0.656 175.213 174.600 -0.072 0.000 1.225 122 S CA -0.616 57.515 58.200 -0.115 0.000 0.991 122 S CB 1.110 63.986 63.200 -0.540 0.000 0.987 122 S HN 0.064 nan 8.310 nan 0.000 0.552 123 N N 0.740 119.392 118.700 -0.079 0.000 2.276 123 N HA 0.153 4.894 4.740 0.002 0.000 0.212 123 N C -0.092 175.381 175.510 -0.061 0.000 1.127 123 N CA -0.217 52.807 53.050 -0.044 0.000 0.834 123 N CB -0.169 38.307 38.487 -0.019 0.000 1.014 123 N HN 0.534 nan 8.380 nan 0.000 0.491 124 R N 0.233 120.678 120.500 -0.092 0.000 2.827 124 R HA 0.083 4.424 4.340 0.002 0.000 0.269 124 R C 0.520 176.791 176.300 -0.049 0.000 1.048 124 R CA 0.039 56.094 56.100 -0.076 0.000 1.173 124 R CB 0.607 30.852 30.300 -0.091 0.000 1.070 124 R HN 0.221 nan 8.270 nan 0.000 0.498 125 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 125 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 125 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 125 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 125 Q HN 0.000 nan 8.270 nan 0.000 0.481