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 2p7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSXXXXXS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 2.306 122.863 120.570 -0.021 0.000 2.533 2 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 2 I C 0.924 177.029 176.117 -0.020 0.000 1.109 2 I CA 0.303 61.588 61.300 -0.026 0.000 1.412 2 I CB 0.796 38.775 38.000 -0.036 0.000 1.396 2 I HN 0.947 nan 8.210 nan 0.000 0.543 3 S N 4.127 119.817 115.700 -0.016 0.000 2.406 3 S HA 0.219 4.689 4.470 -0.000 0.000 0.228 3 S C 0.977 175.571 174.600 -0.010 0.000 1.020 3 S CA 0.783 58.978 58.200 -0.008 0.000 0.965 3 S CB 0.236 63.437 63.200 0.001 0.000 0.798 3 S HN 0.997 nan 8.310 nan 0.000 0.488 4 G N 0.313 109.101 108.800 -0.019 0.000 2.351 4 G HA2 0.314 4.274 3.960 -0.000 0.000 0.279 4 G HA3 0.314 4.274 3.960 -0.000 0.000 0.279 4 G C -2.046 172.830 174.900 -0.039 0.000 1.297 4 G CA -0.979 44.107 45.100 -0.024 0.000 0.886 4 G HN 0.177 nan 8.290 nan 0.000 0.493 5 L N 1.344 122.542 121.223 -0.042 0.000 2.319 5 L HA 0.676 5.016 4.340 -0.000 0.000 0.280 5 L C 1.643 178.486 176.870 -0.045 0.000 1.099 5 L CA 1.044 55.841 54.840 -0.072 0.000 0.828 5 L CB 1.443 43.458 42.059 -0.075 0.000 1.150 5 L HN 0.764 nan 8.230 nan 0.000 0.442 6 S N 4.109 119.744 115.700 -0.108 0.000 2.341 6 S HA 0.125 4.595 4.470 -0.000 0.000 0.216 6 S C 0.209 174.773 174.600 -0.059 0.000 1.034 6 S CA 0.800 58.978 58.200 -0.037 0.000 0.964 6 S CB -0.118 63.025 63.200 -0.095 0.000 0.882 6 S HN 0.889 nan 8.310 nan 0.000 0.469 7 H N -1.674 117.168 119.070 -0.379 0.000 2.969 7 H HA 0.408 4.964 4.556 -0.000 0.000 0.304 7 H C -1.737 173.350 175.328 -0.402 0.000 1.400 7 H CA -0.933 54.793 56.048 -0.537 0.000 1.182 7 H CB -0.019 28.871 29.762 -1.453 0.000 1.865 7 H HN 0.276 nan 8.280 nan 0.000 0.512 8 I N 1.542 121.977 120.570 -0.226 0.000 2.433 8 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 8 I C -0.243 175.840 176.117 -0.057 0.000 1.001 8 I CA -0.491 60.703 61.300 -0.176 0.000 1.119 8 I CB 2.148 40.077 38.000 -0.120 0.000 1.289 8 I HN 0.502 nan 8.210 nan 0.000 0.438 9 T N 7.063 121.590 114.554 -0.046 0.000 2.779 9 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 9 T C -0.343 174.366 174.700 0.015 0.000 0.987 9 T CA -0.431 61.692 62.100 0.038 0.000 0.966 9 T CB 1.006 69.915 68.868 0.068 0.000 0.933 9 T HN 0.264 nan 8.240 nan 0.000 0.442 10 L N 3.661 124.908 121.223 0.039 0.000 2.354 10 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 10 L C -0.711 176.233 176.870 0.123 0.000 1.005 10 L CA -1.322 53.509 54.840 -0.016 0.000 0.819 10 L CB 1.765 43.665 42.059 -0.264 0.000 1.311 10 L HN 0.372 nan 8.230 nan 0.000 0.423 11 I N 3.276 123.978 120.570 0.220 0.000 2.378 11 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 11 I C -0.121 176.160 176.117 0.274 0.000 0.992 11 I CA -0.646 60.781 61.300 0.212 0.000 1.154 11 I CB 1.715 39.809 38.000 0.157 0.000 1.315 11 I HN 0.291 nan 8.210 nan 0.000 0.448 12 V N 3.689 123.732 119.914 0.215 0.000 2.925 12 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 12 V C 0.742 176.925 176.094 0.148 0.000 1.104 12 V CA -0.902 61.523 62.300 0.208 0.000 0.954 12 V CB 1.981 33.946 31.823 0.236 0.000 1.022 12 V HN 0.819 nan 8.190 nan 0.000 0.427 13 K N 0.847 121.322 120.400 0.125 0.000 2.103 13 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 13 K C 0.388 177.040 176.600 0.087 0.000 1.052 13 K CA 1.357 57.698 56.287 0.089 0.000 0.945 13 K CB 0.115 32.654 32.500 0.065 0.000 0.722 13 K HN 0.686 nan 8.250 nan 0.000 0.443 14 D N 0.920 121.383 120.400 0.104 0.000 2.461 14 D HA 0.057 4.697 4.640 -0.000 0.000 0.240 14 D C 0.382 176.763 176.300 0.134 0.000 1.094 14 D CA -0.491 53.564 54.000 0.091 0.000 0.868 14 D CB 1.624 42.452 40.800 0.047 0.000 1.062 14 D HN 0.055 nan 8.370 nan 0.000 0.530 15 L N 5.085 126.387 121.223 0.132 0.000 2.046 15 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 15 L C 1.425 178.403 176.870 0.180 0.000 1.077 15 L CA 1.726 56.666 54.840 0.168 0.000 0.747 15 L CB -0.512 41.635 42.059 0.147 0.000 0.896 15 L HN 0.338 nan 8.230 nan 0.000 0.432 16 N N -0.159 118.622 118.700 0.135 0.000 2.244 16 N HA -0.191 4.549 4.740 -0.000 0.000 0.183 16 N C 1.798 177.398 175.510 0.150 0.000 1.016 16 N CA 1.162 54.292 53.050 0.134 0.000 0.866 16 N CB -0.167 38.372 38.487 0.086 0.000 0.980 16 N HN 0.472 nan 8.380 nan 0.000 0.430 17 K N 0.510 120.991 120.400 0.135 0.000 2.103 17 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 17 K C 1.590 178.401 176.600 0.352 0.000 1.052 17 K CA 1.049 57.424 56.287 0.147 0.000 0.945 17 K CB 0.095 32.577 32.500 -0.029 0.000 0.722 17 K HN -0.014 nan 8.250 nan 0.000 0.443 18 T N 0.392 115.153 114.554 0.344 0.000 2.777 18 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 18 T C 1.671 176.540 174.700 0.281 0.000 1.040 18 T CA 1.722 64.038 62.100 0.361 0.000 1.141 18 T CB -0.318 68.712 68.868 0.269 0.000 0.868 18 T HN 0.324 nan 8.240 nan 0.000 0.444 19 T N 2.158 116.847 114.554 0.225 0.000 2.665 19 T HA -0.160 4.189 4.350 -0.000 0.000 0.268 19 T C 2.343 177.131 174.700 0.147 0.000 1.035 19 T CA 1.430 63.632 62.100 0.170 0.000 1.151 19 T CB -0.617 68.452 68.868 0.336 0.000 0.862 19 T HN 0.448 nan 8.240 nan 0.000 0.438 20 A N 0.818 123.763 122.820 0.209 0.000 1.908 20 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 20 A C 2.036 179.741 177.584 0.202 0.000 1.181 20 A CA 1.618 53.766 52.037 0.185 0.000 0.627 20 A CB -0.995 18.117 19.000 0.187 0.000 0.818 20 A HN 0.533 nan 8.150 nan 0.000 0.445 21 F N 0.612 120.644 119.950 0.137 0.000 2.102 21 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 21 F C 1.894 177.697 175.800 0.006 0.000 1.105 21 F CA 1.866 59.915 58.000 0.082 0.000 1.239 21 F CB -0.236 38.811 39.000 0.078 0.000 0.991 21 F HN 0.145 nan 8.300 nan 0.000 0.474 22 L N -0.137 121.157 121.223 0.119 0.000 2.056 22 L HA -0.220 4.119 4.340 -0.000 0.000 0.207 22 L C 2.547 179.384 176.870 -0.056 0.000 1.078 22 L CA 1.506 56.345 54.840 -0.000 0.000 0.749 22 L CB -0.909 40.973 42.059 -0.296 0.000 0.901 22 L HN 0.228 nan 8.230 nan 0.000 0.433 23 Q N -0.079 119.691 119.800 -0.049 0.000 2.084 23 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 23 Q C 1.954 177.927 176.000 -0.044 0.000 0.978 23 Q CA 1.749 57.556 55.803 0.006 0.000 0.844 23 Q CB -0.147 28.636 28.738 0.074 0.000 0.898 23 Q HN 0.585 nan 8.270 nan 0.000 0.426 24 N N 0.029 118.674 118.700 -0.091 0.000 2.062 24 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 24 N C 1.841 177.192 175.510 -0.265 0.000 1.042 24 N CA 1.041 54.003 53.050 -0.146 0.000 0.845 24 N CB 0.017 38.428 38.487 -0.127 0.000 1.024 24 N HN 0.127 nan 8.380 nan 0.000 0.424 25 I N -0.251 120.032 120.570 -0.477 0.000 2.233 25 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 25 I C 0.840 176.589 176.117 -0.612 0.000 1.093 25 I CA 1.205 62.081 61.300 -0.705 0.000 1.380 25 I CB -0.133 37.084 38.000 -1.306 0.000 1.067 25 I HN 0.078 nan 8.210 nan 0.000 0.413 26 F N 0.722 120.480 119.950 -0.320 0.000 2.693 26 F HA 0.199 4.726 4.527 -0.000 0.000 0.303 26 F C 0.476 176.174 175.800 -0.170 0.000 1.097 26 F CA -0.254 57.578 58.000 -0.279 0.000 1.330 26 F CB -0.581 38.166 39.000 -0.421 0.000 1.067 26 F HN 0.027 nan 8.300 nan 0.000 0.565 27 N N 0.272 118.974 118.700 0.002 0.000 2.693 27 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 27 N C 0.170 175.717 175.510 0.062 0.000 1.119 27 N CA 0.527 53.587 53.050 0.018 0.000 0.717 27 N CB -1.319 37.178 38.487 0.017 0.000 1.071 27 N HN 0.340 nan 8.380 nan 0.000 0.555 28 A N 0.274 123.140 122.820 0.077 0.000 2.561 28 A HA 0.118 4.437 4.320 -0.000 0.000 0.234 28 A C 0.669 178.389 177.584 0.226 0.000 1.055 28 A CA 0.377 52.490 52.037 0.126 0.000 0.756 28 A CB 0.257 19.269 19.000 0.020 0.000 0.986 28 A HN 0.333 nan 8.150 nan 0.000 0.505 29 E N 1.972 122.330 120.200 0.263 0.000 2.102 29 E HA 0.213 4.562 4.350 -0.000 0.000 0.263 29 E C -0.289 176.466 176.600 0.257 0.000 0.894 29 E CA -0.323 56.211 56.400 0.223 0.000 0.746 29 E CB 0.495 30.272 29.700 0.128 0.000 1.129 29 E HN 0.745 nan 8.360 nan 0.000 0.416 30 E N 4.843 125.181 120.200 0.230 0.000 2.417 30 E HA -0.008 4.341 4.350 -0.000 0.000 0.261 30 E C 0.713 177.259 176.600 -0.090 0.000 1.000 30 E CA 0.175 56.493 56.400 -0.137 0.000 0.919 30 E CB 0.458 30.063 29.700 -0.159 0.000 0.955 30 E HN 0.699 nan 8.360 nan 0.000 0.455 31 I N 2.090 122.599 120.570 -0.102 0.000 4.240 31 I HA 0.358 4.528 4.170 -0.000 0.000 0.331 31 I C -0.672 175.475 176.117 0.050 0.000 1.381 31 I CA -0.628 60.664 61.300 -0.013 0.000 1.136 31 I CB 0.416 38.417 38.000 0.001 0.000 1.137 31 I HN 0.419 nan 8.210 nan 0.000 0.411 32 Y N 0.702 120.892 120.300 -0.184 0.000 2.565 32 Y HA 0.661 5.211 4.550 0.000 0.000 0.330 32 Y C -1.676 174.021 175.900 -0.339 0.000 1.150 32 Y CA -0.885 57.074 58.100 -0.235 0.000 1.055 32 Y CB 1.896 40.208 38.460 -0.246 0.000 1.337 32 Y HN -0.013 nan 8.280 nan 0.000 0.457 33 S N 3.155 118.046 115.700 -1.350 0.000 2.572 33 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 33 S C -1.008 172.920 174.600 -1.120 0.000 1.150 33 S CA -0.189 57.419 58.200 -0.987 0.000 0.944 33 S CB 0.760 63.673 63.200 -0.479 0.000 1.071 33 S HN 1.102 nan 8.310 nan 0.000 0.479 41 L N 0.875 122.128 121.223 0.050 0.000 2.042 41 L HA 0.473 4.813 4.340 -0.000 0.000 0.210 41 L C 1.380 178.278 176.870 0.046 0.000 1.076 41 L CA 3.015 57.883 54.840 0.047 0.000 0.749 41 L CB -1.685 40.407 42.059 0.054 0.000 0.893 41 L HN 2.013 nan 8.230 nan 0.000 0.432 42 S N -3.339 112.392 115.700 0.053 0.000 2.688 42 S HA 0.483 4.953 4.470 -0.000 0.000 0.275 42 S C -0.704 173.923 174.600 0.046 0.000 1.175 42 S CA -0.550 57.680 58.200 0.051 0.000 0.818 42 S CB 1.249 64.487 63.200 0.063 0.000 1.157 42 S HN 0.473 nan 8.310 nan 0.000 0.482 43 K N 1.328 121.755 120.400 0.044 0.000 2.312 43 K HA 0.360 4.680 4.320 -0.000 0.000 0.287 43 K C -0.468 176.165 176.600 0.055 0.000 1.062 43 K CA 0.073 56.379 56.287 0.032 0.000 0.934 43 K CB 0.143 32.663 32.500 0.034 0.000 1.027 43 K HN 0.788 nan 8.250 nan 0.000 0.478 44 E N 3.136 123.352 120.200 0.026 0.000 2.423 44 E HA 0.400 4.750 4.350 -0.000 0.000 0.280 44 E C -1.544 175.034 176.600 -0.037 0.000 1.030 44 E CA -1.200 55.237 56.400 0.062 0.000 0.812 44 E CB 1.554 31.322 29.700 0.114 0.000 1.313 44 E HN 0.257 nan 8.360 nan 0.000 0.456 45 K N 1.091 121.528 120.400 0.061 0.000 2.464 45 K HA 0.464 4.784 4.320 -0.000 0.000 0.253 45 K C -1.448 175.236 176.600 0.139 0.000 0.933 45 K CA -0.625 55.607 56.287 -0.091 0.000 0.801 45 K CB 2.053 34.478 32.500 -0.124 0.000 1.271 45 K HN 0.371 nan 8.250 nan 0.000 0.430 46 F N 2.291 122.210 119.950 -0.051 0.000 2.443 46 F HA 0.520 5.047 4.527 -0.000 0.000 0.335 46 F C -0.246 175.382 175.800 -0.286 0.000 1.104 46 F CA -1.022 57.027 58.000 0.081 0.000 1.013 46 F CB 1.025 40.109 39.000 0.140 0.000 1.136 46 F HN 0.292 nan 8.300 nan 0.000 0.470 47 F N 2.441 122.637 119.950 0.410 0.000 2.588 47 F HA 0.521 5.047 4.527 -0.001 0.000 0.314 47 F C -0.685 175.236 175.800 0.202 0.000 1.069 47 F CA -0.876 57.269 58.000 0.242 0.000 0.931 47 F CB 1.849 40.963 39.000 0.190 0.000 1.260 47 F HN 0.155 nan 8.300 nan 0.000 0.465 48 L N 3.696 125.107 121.223 0.315 0.000 2.280 48 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 48 L C -1.035 175.943 176.870 0.180 0.000 1.023 48 L CA -0.389 54.576 54.840 0.208 0.000 0.819 48 L CB 1.092 43.224 42.059 0.122 0.000 1.212 48 L HN 0.522 nan 8.230 nan 0.000 0.420 49 I N 4.531 125.192 120.570 0.151 0.000 2.411 49 I HA 0.302 4.471 4.170 -0.000 0.000 0.284 49 I C 0.783 176.949 176.117 0.083 0.000 1.012 49 I CA -0.542 60.789 61.300 0.052 0.000 1.119 49 I CB 1.716 39.656 38.000 -0.101 0.000 1.261 49 I HN 0.800 nan 8.210 nan 0.000 0.448 50 A N 4.779 127.637 122.820 0.064 0.000 2.640 50 A HA -0.126 4.194 4.320 -0.000 0.000 0.300 50 A C 1.491 179.144 177.584 0.115 0.000 1.499 50 A CA 1.097 53.187 52.037 0.089 0.000 0.759 50 A CB -1.758 17.305 19.000 0.106 0.000 1.048 50 A HN 1.752 nan 8.150 nan 0.000 0.450 51 G N -2.841 106.022 108.800 0.105 0.000 2.253 51 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 51 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 51 G C 0.161 175.140 174.900 0.132 0.000 0.998 51 G CA 0.446 45.608 45.100 0.102 0.000 0.621 51 G HN 1.556 nan 8.290 nan 0.000 0.524 52 L N -0.052 121.272 121.223 0.168 0.000 2.292 52 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 52 L C 0.591 177.623 176.870 0.269 0.000 1.065 52 L CA -1.184 53.775 54.840 0.198 0.000 0.806 52 L CB 0.767 42.948 42.059 0.203 0.000 1.175 52 L HN 0.205 nan 8.230 nan 0.000 0.431 53 W N 6.464 127.795 121.300 0.051 0.000 2.485 53 W HA 0.340 5.000 4.660 -0.001 0.000 0.315 53 W C -1.049 175.509 176.519 0.065 0.000 1.304 53 W CA -0.869 56.489 57.345 0.022 0.000 1.345 53 W CB 0.162 29.585 29.460 -0.061 0.000 1.368 53 W HN 0.199 nan 8.180 nan 0.000 0.497 54 I N 7.953 128.808 120.570 0.475 0.000 2.404 54 I HA 0.164 4.333 4.170 -0.000 0.000 0.293 54 I C 0.012 176.400 176.117 0.450 0.000 0.992 54 I CA -1.009 60.483 61.300 0.320 0.000 1.149 54 I CB 0.660 38.835 38.000 0.292 0.000 1.315 54 I HN 0.390 nan 8.210 nan 0.000 0.446 55 C N 8.073 127.545 119.300 0.288 0.000 2.322 55 C HA 0.660 5.120 4.460 -0.000 0.000 0.324 55 C C -0.343 174.879 174.990 0.387 0.000 1.284 55 C CA -0.445 58.848 59.018 0.458 0.000 1.606 55 C CB 0.064 27.978 27.740 0.290 0.000 2.251 55 C HN 0.555 nan 8.230 nan 0.000 0.502 56 I N 7.211 128.064 120.570 0.472 0.000 2.382 56 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 56 I C -0.098 176.196 176.117 0.295 0.000 1.002 56 I CA -0.346 61.169 61.300 0.358 0.000 1.135 56 I CB 1.185 39.449 38.000 0.440 0.000 1.288 56 I HN 0.691 nan 8.210 nan 0.000 0.448 57 M N 4.456 124.191 119.600 0.225 0.000 2.456 57 M HA 0.379 4.859 4.480 -0.000 0.000 0.324 57 M C -0.023 176.369 176.300 0.154 0.000 1.124 57 M CA -0.594 54.813 55.300 0.179 0.000 0.959 57 M CB 2.666 35.361 32.600 0.159 0.000 1.692 57 M HN 0.444 nan 8.290 nan 0.000 0.444 58 E N 1.221 121.497 120.200 0.127 0.000 2.259 58 E HA 0.583 4.933 4.350 -0.000 0.000 0.281 58 E C -0.590 176.066 176.600 0.092 0.000 1.037 58 E CA -0.206 56.261 56.400 0.111 0.000 0.854 58 E CB 0.985 30.740 29.700 0.091 0.000 1.051 58 E HN 0.833 nan 8.360 nan 0.000 0.409 59 G N 2.631 111.485 108.800 0.090 0.000 2.646 59 G HA2 0.037 3.997 3.960 -0.000 0.000 0.291 59 G HA3 0.037 3.997 3.960 -0.000 0.000 0.291 59 G C -0.432 174.507 174.900 0.065 0.000 1.445 59 G CA -0.407 44.736 45.100 0.073 0.000 0.814 59 G HN 0.628 nan 8.290 nan 0.000 0.495 60 D N -0.453 119.976 120.400 0.049 0.000 2.339 60 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 60 D C 0.681 177.001 176.300 0.034 0.000 1.050 60 D CA 0.046 54.070 54.000 0.039 0.000 0.856 60 D CB 0.445 41.262 40.800 0.029 0.000 0.922 60 D HN 0.190 nan 8.370 nan 0.000 0.518 61 S N 0.121 115.845 115.700 0.040 0.000 2.562 61 S HA 0.355 4.825 4.470 -0.000 0.000 0.281 61 S C -0.538 174.075 174.600 0.022 0.000 1.333 61 S CA -0.529 57.690 58.200 0.031 0.000 1.052 61 S CB 0.404 63.628 63.200 0.040 0.000 0.884 61 S HN 0.356 nan 8.310 nan 0.000 0.506 62 L N 4.732 125.955 121.223 0.001 0.000 2.541 62 L HA 0.494 4.834 4.340 -0.000 0.000 0.266 62 L C -0.744 176.102 176.870 -0.040 0.000 0.966 62 L CA -0.324 54.499 54.840 -0.029 0.000 0.871 62 L CB 1.912 43.955 42.059 -0.026 0.000 1.232 62 L HN 0.666 nan 8.230 nan 0.000 0.408 63 Q N 3.088 122.848 119.800 -0.066 0.000 2.327 63 Q HA 0.292 4.632 4.340 -0.000 0.000 0.254 63 Q C -0.288 175.679 176.000 -0.056 0.000 0.952 63 Q CA -0.097 55.675 55.803 -0.052 0.000 0.884 63 Q CB 0.925 29.631 28.738 -0.053 0.000 1.224 63 Q HN 0.622 nan 8.270 nan 0.000 0.422 64 E N 3.856 124.037 120.200 -0.032 0.000 2.418 64 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 64 E C -0.782 175.809 176.600 -0.015 0.000 1.070 64 E CA -0.021 56.363 56.400 -0.026 0.000 0.931 64 E CB 0.475 30.166 29.700 -0.014 0.000 0.954 64 E HN 0.552 nan 8.360 nan 0.000 0.439 65 R N 0.802 121.298 120.500 -0.007 0.000 2.489 65 R HA 0.175 4.515 4.340 -0.000 0.000 0.287 65 R C 0.190 176.532 176.300 0.071 0.000 1.053 65 R CA 0.805 56.934 56.100 0.048 0.000 1.036 65 R CB 0.400 30.725 30.300 0.042 0.000 0.966 65 R HN 0.844 nan 8.270 nan 0.000 0.432 66 T N -1.484 113.131 114.554 0.102 0.000 2.739 66 T HA 0.082 4.432 4.350 -0.000 0.000 0.303 66 T C -0.325 174.472 174.700 0.162 0.000 1.389 66 T CA -0.770 61.395 62.100 0.108 0.000 1.001 66 T CB 0.564 69.474 68.868 0.071 0.000 1.436 66 T HN 0.518 nan 8.240 nan 0.000 0.500 67 Y N 1.188 121.498 120.300 0.016 0.000 2.502 67 Y HA 0.348 4.897 4.550 -0.000 0.000 0.295 67 Y C 0.707 176.701 175.900 0.157 0.000 1.193 67 Y CA -0.919 57.205 58.100 0.039 0.000 1.295 67 Y CB -0.515 37.955 38.460 0.018 0.000 1.059 67 Y HN 0.515 nan 8.280 nan 0.000 0.514 68 N N 2.896 121.637 118.700 0.068 0.000 2.431 68 N HA 0.034 4.774 4.740 -0.000 0.000 0.265 68 N C -0.553 174.927 175.510 -0.050 0.000 1.184 68 N CA 0.591 53.622 53.050 -0.031 0.000 0.943 68 N CB 0.104 38.574 38.487 -0.029 0.000 1.080 68 N HN 0.488 nan 8.380 nan 0.000 0.477 69 H N 0.365 119.246 119.070 -0.315 0.000 2.981 69 H HA 0.404 4.960 4.556 -0.000 0.000 0.327 69 H C -0.774 174.347 175.328 -0.346 0.000 1.342 69 H CA -0.845 54.993 56.048 -0.350 0.000 1.123 69 H CB 0.977 30.502 29.762 -0.395 0.000 1.851 69 H HN 0.340 nan 8.280 nan 0.000 0.531 70 I N -0.080 120.255 120.570 -0.392 0.000 2.607 70 I HA 0.875 5.045 4.170 -0.000 0.000 0.305 70 I C -0.730 175.173 176.117 -0.357 0.000 0.995 70 I CA -1.002 60.021 61.300 -0.460 0.000 1.148 70 I CB 1.856 39.586 38.000 -0.451 0.000 1.323 70 I HN 0.751 nan 8.210 nan 0.000 0.461 71 A N 4.928 127.495 122.820 -0.422 0.000 2.371 71 A HA 0.809 5.128 4.320 -0.000 0.000 0.311 71 A C -1.348 176.052 177.584 -0.308 0.000 1.068 71 A CA -0.456 51.446 52.037 -0.225 0.000 0.744 71 A CB 0.982 19.893 19.000 -0.148 0.000 1.239 71 A HN 0.665 nan 8.150 nan 0.000 0.435 72 F N 0.174 120.148 119.950 0.041 0.000 2.470 72 F HA 0.580 5.107 4.527 0.000 0.000 0.329 72 F C 0.600 176.417 175.800 0.028 0.000 1.072 72 F CA -0.443 57.578 58.000 0.036 0.000 0.989 72 F CB 1.898 40.936 39.000 0.064 0.000 1.193 72 F HN 0.625 nan 8.300 nan 0.000 0.481 73 Q N 3.340 123.273 119.800 0.223 0.000 2.279 73 Q HA 0.604 4.944 4.340 -0.000 0.000 0.256 73 Q C -0.921 175.124 176.000 0.076 0.000 0.937 73 Q CA -0.205 55.670 55.803 0.120 0.000 0.933 73 Q CB 0.811 29.603 28.738 0.090 0.000 1.189 73 Q HN 0.574 nan 8.270 nan 0.000 0.417 74 I N -0.782 119.801 120.570 0.022 0.000 3.322 74 I HA 0.589 4.758 4.170 -0.000 0.000 0.313 74 I C -0.763 175.358 176.117 0.008 0.000 1.129 74 I CA -1.412 59.895 61.300 0.013 0.000 0.963 74 I CB 1.986 39.958 38.000 -0.047 0.000 1.273 74 I HN 0.339 nan 8.210 nan 0.000 0.473 75 Q N 1.045 120.868 119.800 0.038 0.000 2.215 75 Q HA 0.312 4.652 4.340 -0.000 0.000 0.256 75 Q C 0.769 176.780 176.000 0.019 0.000 0.972 75 Q CA -0.397 55.416 55.803 0.018 0.000 0.889 75 Q CB 1.916 30.671 28.738 0.028 0.000 1.281 75 Q HN 0.849 nan 8.270 nan 0.000 0.456 76 S N 1.380 117.079 115.700 -0.002 0.000 2.383 76 S HA -0.189 4.280 4.470 -0.000 0.000 0.229 76 S C 0.802 175.415 174.600 0.021 0.000 1.030 76 S CA 1.769 59.971 58.200 0.003 0.000 1.002 76 S CB 0.224 63.420 63.200 -0.006 0.000 0.829 76 S HN 0.520 nan 8.310 nan 0.000 0.467 77 E N 0.987 121.200 120.200 0.021 0.000 2.516 77 E HA 0.009 4.358 4.350 -0.000 0.000 0.199 77 E C 1.418 178.036 176.600 0.029 0.000 1.069 77 E CA 0.523 56.935 56.400 0.019 0.000 0.876 77 E CB -0.085 29.622 29.700 0.011 0.000 0.843 77 E HN 0.673 nan 8.360 nan 0.000 0.530 78 E N -0.456 119.780 120.200 0.060 0.000 2.489 78 E HA 0.060 4.410 4.350 -0.000 0.000 0.204 78 E C 1.458 178.154 176.600 0.160 0.000 1.006 78 E CA -0.020 56.443 56.400 0.105 0.000 0.936 78 E CB 0.500 30.319 29.700 0.198 0.000 1.002 78 E HN 0.045 nan 8.360 nan 0.000 0.488 79 V N 2.200 122.182 119.914 0.112 0.000 2.332 79 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 79 V C 1.672 177.821 176.094 0.093 0.000 1.055 79 V CA 2.170 64.537 62.300 0.111 0.000 1.038 79 V CB -0.319 31.547 31.823 0.071 0.000 0.651 79 V HN 0.212 nan 8.190 nan 0.000 0.450 80 D N -0.381 120.050 120.400 0.050 0.000 2.097 80 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 80 D C 2.271 178.565 176.300 -0.009 0.000 0.984 80 D CA 1.201 55.214 54.000 0.021 0.000 0.826 80 D CB -0.228 40.576 40.800 0.007 0.000 0.973 80 D HN 0.542 nan 8.370 nan 0.000 0.460 81 E N -0.377 119.798 120.200 -0.043 0.000 2.077 81 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 81 E C 2.095 178.582 176.600 -0.189 0.000 0.989 81 E CA 0.704 57.023 56.400 -0.136 0.000 0.800 81 E CB -0.233 29.346 29.700 -0.201 0.000 0.746 81 E HN 0.443 nan 8.360 nan 0.000 0.452 82 Y N 1.009 121.248 120.300 -0.103 0.000 2.293 82 Y HA -0.178 4.371 4.550 -0.000 0.000 0.291 82 Y C 2.694 178.488 175.900 -0.177 0.000 1.137 82 Y CA 1.371 59.375 58.100 -0.160 0.000 1.202 82 Y CB -0.019 38.357 38.460 -0.139 0.000 0.990 82 Y HN 0.018 nan 8.280 nan 0.000 0.537 83 T N -0.574 114.000 114.554 0.034 0.000 2.777 83 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 83 T C 1.694 176.367 174.700 -0.046 0.000 1.040 83 T CA 1.314 63.412 62.100 -0.003 0.000 1.141 83 T CB -0.113 68.772 68.868 0.029 0.000 0.868 83 T HN 0.273 nan 8.240 nan 0.000 0.444 84 E N 1.280 121.444 120.200 -0.059 0.000 2.051 84 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 84 E C 2.526 179.064 176.600 -0.103 0.000 0.991 84 E CA 0.872 57.229 56.400 -0.070 0.000 0.799 84 E CB -0.200 29.455 29.700 -0.076 0.000 0.748 84 E HN 0.406 nan 8.360 nan 0.000 0.449 85 R N 0.264 120.673 120.500 -0.152 0.000 2.091 85 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 85 R C 2.388 178.564 176.300 -0.206 0.000 1.136 85 R CA 0.966 56.949 56.100 -0.195 0.000 0.959 85 R CB -0.279 29.859 30.300 -0.269 0.000 0.856 85 R HN 0.201 nan 8.270 nan 0.000 0.437 86 I N 1.231 121.662 120.570 -0.232 0.000 2.202 86 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 86 I C 2.113 178.162 176.117 -0.113 0.000 1.091 86 I CA 1.412 62.548 61.300 -0.273 0.000 1.368 86 I CB -0.774 37.011 38.000 -0.359 0.000 1.058 86 I HN 0.160 nan 8.210 nan 0.000 0.410 87 K N 0.952 121.313 120.400 -0.066 0.000 2.103 87 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 87 K C 2.203 178.796 176.600 -0.011 0.000 1.048 87 K CA 1.513 57.792 56.287 -0.015 0.000 0.930 87 K CB -0.189 32.307 32.500 -0.007 0.000 0.716 87 K HN 0.282 nan 8.250 nan 0.000 0.444 88 A N 1.425 124.222 122.820 -0.038 0.000 1.902 88 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 88 A C 1.956 179.537 177.584 -0.005 0.000 1.181 88 A CA 1.277 53.297 52.037 -0.028 0.000 0.623 88 A CB -0.534 18.433 19.000 -0.054 0.000 0.818 88 A HN 0.194 nan 8.150 nan 0.000 0.443 89 L N -0.789 120.429 121.223 -0.009 0.000 2.599 89 L HA 0.154 4.494 4.340 -0.000 0.000 0.230 89 L C 1.674 178.612 176.870 0.113 0.000 1.141 89 L CA 0.399 55.270 54.840 0.051 0.000 0.877 89 L CB -0.459 41.623 42.059 0.039 0.000 1.009 89 L HN 0.578 nan 8.230 nan 0.000 0.447 90 G N 0.921 109.772 108.800 0.084 0.000 2.187 90 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 90 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 90 G C 0.462 175.463 174.900 0.168 0.000 1.000 90 G CA 0.473 45.640 45.100 0.111 0.000 0.718 90 G HN 0.331 nan 8.290 nan 0.000 0.519 91 V N -2.407 117.620 119.914 0.187 0.000 2.881 91 V HA 0.634 4.754 4.120 -0.000 0.000 0.303 91 V C 0.753 176.998 176.094 0.252 0.000 1.070 91 V CA -0.518 61.940 62.300 0.263 0.000 1.074 91 V CB 1.657 33.684 31.823 0.340 0.000 1.012 91 V HN 0.423 nan 8.190 nan 0.000 0.482 92 E N 3.312 123.693 120.200 0.302 0.000 2.324 92 E HA 0.281 4.631 4.350 -0.000 0.000 0.271 92 E C -0.635 176.206 176.600 0.400 0.000 1.028 92 E CA -0.204 56.381 56.400 0.307 0.000 0.890 92 E CB 0.634 30.503 29.700 0.282 0.000 1.004 92 E HN 0.766 nan 8.360 nan 0.000 0.431 93 M N 4.017 123.799 119.600 0.304 0.000 2.383 93 M HA 0.298 4.778 4.480 -0.000 0.000 0.325 93 M C -0.402 176.050 176.300 0.252 0.000 1.092 93 M CA -0.967 54.514 55.300 0.302 0.000 0.961 93 M CB 1.679 34.412 32.600 0.221 0.000 1.672 93 M HN 0.236 nan 8.290 nan 0.000 0.438 94 K N 3.327 123.876 120.400 0.249 0.000 2.126 94 K HA 0.512 4.831 4.320 -0.000 0.000 0.257 94 K C -2.174 174.507 176.600 0.135 0.000 1.007 94 K CA -1.176 55.209 56.287 0.165 0.000 0.928 94 K CB 0.226 32.772 32.500 0.077 0.000 1.013 94 K HN 0.455 nan 8.250 nan 0.000 0.473 95 P HA 0.100 nan 4.420 nan 0.000 0.279 95 P C -0.634 176.701 177.300 0.058 0.000 1.282 95 P CA -0.488 62.652 63.100 0.067 0.000 0.788 95 P CB 0.464 32.187 31.700 0.039 0.000 1.139 96 E N 0.601 120.839 120.200 0.062 0.000 2.493 96 E HA -0.051 4.299 4.350 -0.000 0.000 0.255 96 E C 0.038 176.650 176.600 0.020 0.000 0.999 96 E CA -0.102 56.340 56.400 0.069 0.000 0.934 96 E CB 0.352 30.089 29.700 0.062 0.000 0.940 96 E HN 0.225 nan 8.360 nan 0.000 0.473 97 R N 4.888 125.398 120.500 0.017 0.000 2.404 97 R HA 0.306 4.646 4.340 -0.000 0.000 0.291 97 R C -2.240 174.058 176.300 -0.004 0.000 1.025 97 R CA -1.728 54.336 56.100 -0.060 0.000 0.991 97 R CB 0.687 30.888 30.300 -0.165 0.000 1.053 97 R HN 0.406 nan 8.270 nan 0.000 0.479 98 P HA 0.076 nan 4.420 nan 0.000 0.268 98 P C -1.220 176.089 177.300 0.015 0.000 1.205 98 P CA 0.070 63.167 63.100 -0.006 0.000 0.771 98 P CB 0.601 32.286 31.700 -0.026 0.000 0.858 99 R N 0.499 121.019 120.500 0.034 0.000 2.764 99 R HA 0.700 5.040 4.340 -0.000 0.000 0.270 99 R C -0.903 175.423 176.300 0.043 0.000 1.014 99 R CA -1.095 55.036 56.100 0.051 0.000 0.904 99 R CB 0.654 31.006 30.300 0.087 0.000 1.236 99 R HN 0.215 nan 8.270 nan 0.000 0.466 100 V N -1.421 118.521 119.914 0.046 0.000 3.234 100 V HA 0.390 4.510 4.120 -0.000 0.000 0.317 100 V C 0.101 176.222 176.094 0.045 0.000 1.081 100 V CA -1.046 61.277 62.300 0.038 0.000 1.037 100 V CB 1.130 32.973 31.823 0.033 0.000 1.148 100 V HN 0.788 nan 8.190 nan 0.000 0.453 101 Q N 0.723 120.545 119.800 0.036 0.000 2.337 101 Q HA 0.479 4.819 4.340 -0.000 0.000 0.270 101 Q C 1.007 177.032 176.000 0.042 0.000 1.002 101 Q CA 1.612 57.436 55.803 0.036 0.000 0.888 101 Q CB 0.487 29.242 28.738 0.027 0.000 1.222 101 Q HN 1.785 nan 8.270 nan 0.000 0.400 102 G N 2.882 111.709 108.800 0.046 0.000 2.175 102 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.244 102 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.244 102 G C -0.063 174.882 174.900 0.075 0.000 0.982 102 G CA 0.216 45.346 45.100 0.050 0.000 0.641 102 G HN 0.592 nan 8.290 nan 0.000 0.527 103 E N 0.895 121.150 120.200 0.091 0.000 2.092 103 E HA 0.537 4.887 4.350 -0.000 0.000 0.271 103 E C 1.119 177.817 176.600 0.164 0.000 0.919 103 E CA -0.081 56.406 56.400 0.145 0.000 0.760 103 E CB 0.247 30.021 29.700 0.123 0.000 1.106 103 E HN 0.409 nan 8.360 nan 0.000 0.408 104 G N 3.607 112.522 108.800 0.191 0.000 2.684 104 G HA2 0.074 4.034 3.960 -0.000 0.000 0.255 104 G HA3 0.074 4.034 3.960 -0.000 0.000 0.255 104 G C -0.080 174.910 174.900 0.150 0.000 1.219 104 G CA -0.573 44.580 45.100 0.088 0.000 0.901 104 G HN 0.585 nan 8.290 nan 0.000 0.548 105 R N -0.540 120.007 120.500 0.077 0.000 2.679 105 R HA 0.390 4.729 4.340 -0.000 0.000 0.268 105 R C -0.262 176.133 176.300 0.159 0.000 1.044 105 R CA 0.333 56.502 56.100 0.115 0.000 1.105 105 R CB 0.546 30.889 30.300 0.072 0.000 0.989 105 R HN 0.356 nan 8.270 nan 0.000 0.447 106 S N 1.404 117.220 115.700 0.193 0.000 2.556 106 S HA 0.553 5.023 4.470 -0.000 0.000 0.271 106 S C -0.780 173.877 174.600 0.096 0.000 1.135 106 S CA -0.881 57.392 58.200 0.122 0.000 0.858 106 S CB 1.557 64.821 63.200 0.107 0.000 1.114 106 S HN 0.568 nan 8.310 nan 0.000 0.468 107 I N -0.263 120.283 120.570 -0.039 0.000 2.608 107 I HA 0.725 4.894 4.170 -0.000 0.000 0.295 107 I C -1.879 174.232 176.117 -0.009 0.000 1.049 107 I CA -0.887 60.485 61.300 0.121 0.000 1.063 107 I CB 1.521 39.616 38.000 0.158 0.000 1.248 107 I HN 0.499 nan 8.210 nan 0.000 0.424 108 Y N 5.252 125.660 120.300 0.180 0.000 2.446 108 Y HA 0.773 5.322 4.550 -0.000 0.000 0.345 108 Y C -0.416 175.595 175.900 0.184 0.000 0.984 108 Y CA -0.960 57.180 58.100 0.067 0.000 1.058 108 Y CB 2.056 40.472 38.460 -0.072 0.000 1.220 108 Y HN 0.674 nan 8.280 nan 0.000 0.455 109 F N -0.729 119.292 119.950 0.118 0.000 2.693 109 F HA 0.753 5.280 4.527 0.000 0.000 0.309 109 F C -2.170 173.711 175.800 0.135 0.000 1.129 109 F CA -1.927 56.159 58.000 0.144 0.000 0.948 109 F CB 1.109 40.221 39.000 0.187 0.000 1.315 109 F HN 0.304 nan 8.300 nan 0.000 0.447 110 Y N 0.888 121.406 120.300 0.362 0.000 2.568 110 Y HA 0.446 4.995 4.550 -0.000 0.000 0.327 110 Y C 0.312 176.345 175.900 0.222 0.000 1.163 110 Y CA -0.407 57.834 58.100 0.235 0.000 1.219 110 Y CB 0.938 39.467 38.460 0.115 0.000 1.308 110 Y HN 0.767 nan 8.280 nan 0.000 0.503 111 D N -0.647 119.864 120.400 0.185 0.000 2.509 111 D HA 0.126 4.766 4.640 -0.000 0.000 0.275 111 D C -0.036 175.942 176.300 -0.537 0.000 1.189 111 D CA -0.229 53.368 54.000 -0.672 0.000 1.098 111 D CB -0.104 40.450 40.800 -0.411 0.000 1.177 111 D HN 0.451 nan 8.370 nan 0.000 0.599 112 F N -0.968 118.891 119.950 -0.152 0.000 2.727 112 F HA 0.274 4.801 4.527 0.000 0.000 0.302 112 F C 0.641 176.430 175.800 -0.018 0.000 1.097 112 F CA -0.319 57.648 58.000 -0.054 0.000 1.330 112 F CB 0.465 39.434 39.000 -0.052 0.000 1.084 112 F HN -0.048 nan 8.300 nan 0.000 0.578 113 D N 0.351 120.808 120.400 0.094 0.000 2.895 113 D HA 0.080 4.720 4.640 -0.000 0.000 0.350 113 D C -0.256 175.907 176.300 -0.229 0.000 1.389 113 D CA 0.021 54.016 54.000 -0.009 0.000 0.812 113 D CB 0.045 40.885 40.800 0.067 0.000 1.164 113 D HN 0.014 nan 8.370 nan 0.000 0.455 114 N N 0.723 119.357 118.700 -0.110 0.000 2.753 114 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 114 N C -0.631 174.850 175.510 -0.049 0.000 1.097 114 N CA 0.857 53.856 53.050 -0.083 0.000 0.786 114 N CB -1.959 36.444 38.487 -0.141 0.000 1.137 114 N HN 0.583 nan 8.380 nan 0.000 0.566 115 H N -0.020 119.107 119.070 0.095 0.000 2.723 115 H HA 0.377 4.932 4.556 -0.000 0.000 0.294 115 H C 0.346 175.530 175.328 -0.240 0.000 1.079 115 H CA -0.717 55.252 56.048 -0.133 0.000 1.411 115 H CB 0.783 30.398 29.762 -0.246 0.000 1.439 115 H HN 0.082 nan 8.280 nan 0.000 0.474 116 L N 4.612 125.687 121.223 -0.246 0.000 2.305 116 L HA 0.313 4.653 4.340 -0.000 0.000 0.281 116 L C -1.332 175.206 176.870 -0.553 0.000 1.085 116 L CA 0.159 54.710 54.840 -0.482 0.000 0.813 116 L CB -0.191 41.597 42.059 -0.452 0.000 1.157 116 L HN 0.437 nan 8.230 nan 0.000 0.436 117 F N 3.216 122.905 119.950 -0.435 0.000 2.522 117 F HA 0.537 5.064 4.527 -0.000 0.000 0.324 117 F C 0.053 175.589 175.800 -0.440 0.000 1.077 117 F CA -0.585 57.197 58.000 -0.364 0.000 0.944 117 F CB 1.769 40.514 39.000 -0.425 0.000 1.175 117 F HN 0.479 nan 8.300 nan 0.000 0.468 118 E N 3.066 123.273 120.200 0.012 0.000 2.266 118 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 118 E C -1.916 174.704 176.600 0.033 0.000 0.879 118 E CA -0.652 55.627 56.400 -0.201 0.000 0.762 118 E CB 1.670 31.203 29.700 -0.278 0.000 1.199 118 E HN 0.651 nan 8.360 nan 0.000 0.422 119 L N 4.263 125.469 121.223 -0.028 0.000 2.318 119 L HA 0.352 4.692 4.340 -0.000 0.000 0.277 119 L C -0.778 176.109 176.870 0.028 0.000 1.008 119 L CA -0.880 53.990 54.840 0.049 0.000 0.846 119 L CB 1.145 43.185 42.059 -0.032 0.000 1.220 119 L HN 0.595 nan 8.230 nan 0.000 0.423 120 H N 2.658 121.703 119.070 -0.042 0.000 2.459 120 H HA 0.498 5.053 4.556 -0.000 0.000 0.332 120 H C 0.118 175.447 175.328 0.002 0.000 1.094 120 H CA -0.414 55.617 56.048 -0.028 0.000 1.224 120 H CB 2.071 31.822 29.762 -0.019 0.000 1.449 120 H HN 0.596 nan 8.280 nan 0.000 0.484 121 A N 3.898 126.502 122.820 -0.361 0.000 2.460 121 A HA 0.395 4.715 4.320 -0.000 0.000 0.258 121 A C 0.973 178.281 177.584 -0.461 0.000 1.300 121 A CA 0.271 52.131 52.037 -0.296 0.000 0.913 121 A CB -0.345 18.584 19.000 -0.117 0.000 1.031 121 A HN 0.738 nan 8.150 nan 0.000 0.512 122 G N -0.700 107.437 108.800 -1.104 0.000 2.552 122 G HA2 0.529 4.489 3.960 -0.000 0.000 0.324 122 G HA3 0.529 4.489 3.960 -0.000 0.000 0.324 122 G C -0.159 174.605 174.900 -0.226 0.000 1.217 122 G CA 0.179 44.929 45.100 -0.584 0.000 0.989 122 G HN 0.483 nan 8.290 nan 0.000 0.490 123 T N -1.666 112.879 114.554 -0.015 0.000 2.887 123 T HA 0.384 4.734 4.350 -0.000 0.000 0.288 123 T C 1.028 175.779 174.700 0.084 0.000 1.021 123 T CA -0.649 61.474 62.100 0.038 0.000 1.000 123 T CB 1.780 70.655 68.868 0.013 0.000 1.034 123 T HN 0.373 nan 8.240 nan 0.000 0.467 124 L N 1.284 122.550 121.223 0.072 0.000 2.083 124 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 124 L C 2.522 179.417 176.870 0.041 0.000 1.083 124 L CA 1.976 56.850 54.840 0.057 0.000 0.752 124 L CB -0.870 41.209 42.059 0.033 0.000 0.899 124 L HN 0.991 nan 8.230 nan 0.000 0.433 125 E N -0.688 119.531 120.200 0.032 0.000 2.085 125 E HA -0.314 4.035 4.350 -0.000 0.000 0.194 125 E C 2.025 178.641 176.600 0.027 0.000 0.994 125 E CA 1.308 57.722 56.400 0.024 0.000 0.801 125 E CB -0.046 29.665 29.700 0.018 0.000 0.743 125 E HN 0.567 nan 8.360 nan 0.000 0.453 126 E N 0.854 121.073 120.200 0.033 0.000 2.153 126 E HA -0.130 4.219 4.350 -0.000 0.000 0.194 126 E C 1.626 178.250 176.600 0.041 0.000 0.988 126 E CA 1.091 57.511 56.400 0.034 0.000 0.811 126 E CB -0.018 29.703 29.700 0.035 0.000 0.746 126 E HN 0.109 nan 8.360 nan 0.000 0.466 127 R N -0.160 120.371 120.500 0.051 0.000 2.319 127 R HA 0.129 4.468 4.340 -0.000 0.000 0.204 127 R C 0.333 176.653 176.300 0.032 0.000 0.954 127 R CA 0.130 56.259 56.100 0.049 0.000 1.066 127 R CB 0.064 30.400 30.300 0.061 0.000 0.991 127 R HN 0.243 nan 8.270 nan 0.000 0.486 128 L N 1.694 122.933 121.223 0.027 0.000 3.073 128 L HA 0.163 4.503 4.340 -0.000 0.000 0.242 128 L C 0.893 177.772 176.870 0.016 0.000 1.317 128 L CA 0.044 54.895 54.840 0.019 0.000 1.081 128 L CB 0.235 42.304 42.059 0.015 0.000 1.456 128 L HN 0.038 nan 8.230 nan 0.000 0.525 129 K N 0.143 120.554 120.400 0.018 0.000 2.446 129 K HA 0.139 4.459 4.320 -0.000 0.000 0.203 129 K C 0.736 177.344 176.600 0.013 0.000 1.027 129 K CA -0.577 55.719 56.287 0.015 0.000 1.166 129 K CB 0.194 32.704 32.500 0.017 0.000 0.869 129 K HN 0.333 nan 8.250 nan 0.000 0.504 130 R N 0.000 120.507 120.500 0.012 0.000 2.786 130 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 130 R CA 0.000 56.106 56.100 0.010 0.000 0.921 130 R CB 0.000 30.306 30.300 0.009 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535