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 2ayt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLNLDVRMQ LKELAQKEFK EPVSIKLFSQ AIGCESCQTA EELLKETVEV DATA SEQUENCE IGEAVGQDKI KLDIYSPFTH KEETEKYGVD RVPTIVIEGD KDYGIRYIGL DATA SEQUENCE PAGLEFTTLI NGIFHVSQRK PQLSEKTLEL LQVVDIPIEI WVFVTTSCGY DATA SEQUENCE CPSAAVMAWD FALANDYITS KVIDASENQD LAEQFQVVGV PKIVINKGVA DATA SEQUENCE EFVGAQPENA FLGYIMAVYE KLKREKEQAL 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 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 L N 0.956 122.127 121.223 -0.086 0.000 2.341 2 L HA 0.223 4.563 4.340 -0.000 0.000 0.214 2 L C 0.356 177.127 176.870 -0.164 0.000 1.115 2 L CA 0.879 55.641 54.840 -0.130 0.000 0.820 2 L CB 0.096 42.064 42.059 -0.153 0.000 0.944 2 L HN 0.472 nan 8.230 nan 0.000 0.452 3 L N 1.576 122.726 121.223 -0.122 0.000 2.318 3 L HA 0.260 4.600 4.340 -0.000 0.000 0.277 3 L C -0.413 176.424 176.870 -0.056 0.000 1.008 3 L CA -0.755 54.023 54.840 -0.104 0.000 0.846 3 L CB 1.071 43.093 42.059 -0.062 0.000 1.220 3 L HN 0.180 nan 8.230 nan 0.000 0.423 4 N N 3.005 121.675 118.700 -0.050 0.000 2.354 4 N HA 0.184 4.924 4.740 -0.000 0.000 0.246 4 N C 0.902 176.404 175.510 -0.013 0.000 1.285 4 N CA -0.593 52.440 53.050 -0.030 0.000 0.925 4 N CB 0.762 39.232 38.487 -0.028 0.000 1.174 4 N HN 0.451 nan 8.380 nan 0.000 0.478 5 L N -1.306 119.912 121.223 -0.009 0.000 2.081 5 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 5 L C 1.859 178.733 176.870 0.007 0.000 1.080 5 L CA 1.609 56.449 54.840 -0.001 0.000 0.754 5 L CB -0.552 41.506 42.059 -0.003 0.000 0.893 5 L HN 0.691 nan 8.230 nan 0.000 0.433 6 D N -0.078 120.325 120.400 0.006 0.000 2.097 6 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 6 D C 2.198 178.514 176.300 0.028 0.000 0.984 6 D CA 1.308 55.317 54.000 0.014 0.000 0.826 6 D CB 0.296 41.102 40.800 0.010 0.000 0.973 6 D HN 0.134 nan 8.370 nan 0.000 0.460 7 V N 1.282 121.213 119.914 0.028 0.000 2.515 7 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 7 V C 2.545 178.682 176.094 0.072 0.000 1.058 7 V CA 1.202 63.536 62.300 0.057 0.000 1.064 7 V CB -0.385 31.464 31.823 0.043 0.000 0.675 7 V HN 0.129 nan 8.190 nan 0.000 0.461 8 R N -0.641 119.886 120.500 0.045 0.000 2.066 8 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 8 R C 2.302 178.627 176.300 0.043 0.000 1.131 8 R CA 1.741 57.867 56.100 0.044 0.000 0.955 8 R CB -0.472 29.841 30.300 0.021 0.000 0.851 8 R HN 0.363 nan 8.270 nan 0.000 0.432 9 M N 1.363 120.982 119.600 0.033 0.000 2.108 9 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 9 M C 2.275 178.600 176.300 0.041 0.000 1.066 9 M CA 1.778 57.095 55.300 0.029 0.000 1.107 9 M CB -0.269 32.343 32.600 0.021 0.000 1.356 9 M HN 0.093 nan 8.290 nan 0.000 0.406 10 Q N -0.801 119.031 119.800 0.053 0.000 2.046 10 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 10 Q C 1.994 178.049 176.000 0.092 0.000 0.975 10 Q CA 1.719 57.562 55.803 0.067 0.000 0.836 10 Q CB -0.374 28.409 28.738 0.075 0.000 0.896 10 Q HN 0.510 nan 8.270 nan 0.000 0.428 11 L N 1.392 122.682 121.223 0.111 0.000 2.083 11 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 11 L C 2.309 179.256 176.870 0.128 0.000 1.083 11 L CA 1.967 56.894 54.840 0.145 0.000 0.752 11 L CB -0.566 41.577 42.059 0.141 0.000 0.899 11 L HN 0.188 nan 8.230 nan 0.000 0.433 12 K N -0.455 119.990 120.400 0.075 0.000 2.026 12 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 12 K C 1.940 178.560 176.600 0.035 0.000 1.048 12 K CA 1.913 58.226 56.287 0.042 0.000 0.929 12 K CB -0.138 32.375 32.500 0.022 0.000 0.713 12 K HN 0.488 nan 8.250 nan 0.000 0.439 13 E N 0.589 120.810 120.200 0.036 0.000 2.047 13 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 13 E C 2.032 178.637 176.600 0.007 0.000 0.987 13 E CA 0.700 57.110 56.400 0.018 0.000 0.799 13 E CB -0.050 29.662 29.700 0.020 0.000 0.752 13 E HN 0.196 nan 8.360 nan 0.000 0.449 14 L N 1.052 122.300 121.223 0.041 0.000 2.013 14 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 14 L C 2.335 179.121 176.870 -0.140 0.000 1.073 14 L CA 2.114 56.963 54.840 0.016 0.000 0.753 14 L CB -1.283 40.892 42.059 0.194 0.000 0.890 14 L HN 0.077 nan 8.230 nan 0.000 0.432 15 A N -0.989 121.851 122.820 0.033 0.000 1.858 15 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 15 A C 2.096 179.653 177.584 -0.045 0.000 1.190 15 A CA 1.697 53.744 52.037 0.016 0.000 0.617 15 A CB -0.566 18.507 19.000 0.122 0.000 0.827 15 A HN 0.602 nan 8.150 nan 0.000 0.443 16 Q N -0.546 119.237 119.800 -0.028 0.000 2.181 16 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 16 Q C 1.922 177.900 176.000 -0.036 0.000 0.980 16 Q CA 1.882 57.673 55.803 -0.019 0.000 0.862 16 Q CB -0.140 28.589 28.738 -0.016 0.000 0.905 16 Q HN 0.705 nan 8.270 nan 0.000 0.429 17 K N -0.478 119.874 120.400 -0.080 0.000 2.202 17 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 17 K C 1.754 178.267 176.600 -0.146 0.000 1.051 17 K CA 0.566 56.798 56.287 -0.091 0.000 0.977 17 K CB 0.367 32.818 32.500 -0.082 0.000 0.792 17 K HN 0.021 nan 8.250 nan 0.000 0.469 18 E N 0.324 120.353 120.200 -0.285 0.000 2.166 18 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 18 E C 0.190 176.603 176.600 -0.311 0.000 0.967 18 E CA 0.106 56.260 56.400 -0.410 0.000 0.840 18 E CB -0.003 29.170 29.700 -0.879 0.000 0.795 18 E HN 0.060 nan 8.360 nan 0.000 0.470 19 F N 1.799 121.516 119.950 -0.389 0.000 2.553 19 F HA -0.048 4.479 4.527 -0.000 0.000 0.356 19 F C 1.460 177.223 175.800 -0.061 0.000 1.142 19 F CA 1.073 58.999 58.000 -0.123 0.000 1.322 19 F CB 0.584 39.579 39.000 -0.008 0.000 1.126 19 F HN -0.197 nan 8.300 nan 0.000 0.599 20 K N 1.400 121.625 120.400 -0.292 0.000 2.904 20 K HA 0.168 4.488 4.320 -0.000 0.000 0.257 20 K C -0.441 176.079 176.600 -0.133 0.000 1.834 20 K CA -0.641 55.566 56.287 -0.134 0.000 1.045 20 K CB 0.003 32.416 32.500 -0.144 0.000 2.283 20 K HN 0.342 nan 8.250 nan 0.000 0.397 21 E N 2.752 122.828 120.200 -0.208 0.000 2.373 21 E HA 0.199 4.549 4.350 -0.000 0.000 0.263 21 E C -2.497 174.036 176.600 -0.111 0.000 1.073 21 E CA -1.877 54.459 56.400 -0.107 0.000 0.894 21 E CB 0.168 29.823 29.700 -0.075 0.000 1.008 21 E HN 0.039 nan 8.360 nan 0.000 0.420 22 P HA -0.031 nan 4.420 nan 0.000 0.267 22 P C -0.707 176.660 177.300 0.112 0.000 1.200 22 P CA 0.250 63.446 63.100 0.160 0.000 0.772 22 P CB 0.523 32.293 31.700 0.116 0.000 0.855 23 V N 1.879 121.921 119.914 0.212 0.000 2.735 23 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 23 V C -0.068 176.093 176.094 0.111 0.000 1.061 23 V CA -0.475 61.913 62.300 0.147 0.000 0.913 23 V CB 2.085 34.026 31.823 0.197 0.000 1.005 23 V HN 0.465 nan 8.190 nan 0.000 0.428 24 S N 4.300 120.037 115.700 0.062 0.000 2.454 24 S HA 0.764 5.234 4.470 -0.000 0.000 0.306 24 S C -0.873 173.720 174.600 -0.011 0.000 1.100 24 S CA -0.489 57.727 58.200 0.027 0.000 1.087 24 S CB 0.549 63.767 63.200 0.031 0.000 1.019 24 S HN 0.539 nan 8.310 nan 0.000 0.480 25 I N 4.599 125.144 120.570 -0.042 0.000 2.418 25 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 25 I C -0.498 175.545 176.117 -0.124 0.000 1.008 25 I CA -0.599 60.655 61.300 -0.077 0.000 1.104 25 I CB 1.908 39.866 38.000 -0.070 0.000 1.264 25 I HN 0.455 nan 8.210 nan 0.000 0.438 26 K N 6.416 126.736 120.400 -0.134 0.000 2.425 26 K HA 0.486 4.806 4.320 -0.000 0.000 0.259 26 K C -1.216 175.299 176.600 -0.142 0.000 0.978 26 K CA -0.746 55.421 56.287 -0.201 0.000 0.883 26 K CB 2.349 34.752 32.500 -0.161 0.000 1.110 26 K HN 0.311 nan 8.250 nan 0.000 0.436 27 L N 4.019 125.094 121.223 -0.246 0.000 2.272 27 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 27 L C -1.431 175.310 176.870 -0.215 0.000 1.032 27 L CA -0.162 54.611 54.840 -0.111 0.000 0.810 27 L CB 0.255 42.252 42.059 -0.103 0.000 1.205 27 L HN 0.375 nan 8.230 nan 0.000 0.422 28 F N 4.179 124.153 119.950 0.040 0.000 2.391 28 F HA 0.615 5.142 4.527 -0.000 0.000 0.359 28 F C 0.658 176.504 175.800 0.076 0.000 1.122 28 F CA 0.074 58.132 58.000 0.097 0.000 1.120 28 F CB 1.519 40.585 39.000 0.111 0.000 1.142 28 F HN 0.576 nan 8.300 nan 0.000 0.483 29 S N 3.224 119.019 115.700 0.159 0.000 2.595 29 S HA 0.701 5.171 4.470 -0.000 0.000 0.281 29 S C -1.389 173.287 174.600 0.127 0.000 1.117 29 S CA -0.682 57.590 58.200 0.121 0.000 0.873 29 S CB 1.593 64.825 63.200 0.053 0.000 1.108 29 S HN 0.662 nan 8.310 nan 0.000 0.477 30 Q N 1.725 121.586 119.800 0.102 0.000 2.331 30 Q HA 0.746 5.086 4.340 -0.000 0.000 0.272 30 Q C 0.279 176.313 176.000 0.057 0.000 1.062 30 Q CA -0.911 54.948 55.803 0.092 0.000 0.806 30 Q CB 1.650 30.448 28.738 0.100 0.000 1.312 30 Q HN 0.600 nan 8.270 nan 0.000 0.431 31 A N 3.733 126.579 122.820 0.044 0.000 1.908 31 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 31 A C 0.805 178.399 177.584 0.016 0.000 1.181 31 A CA 0.976 53.028 52.037 0.025 0.000 0.627 31 A CB -0.186 18.824 19.000 0.018 0.000 0.818 31 A HN 0.732 nan 8.150 nan 0.000 0.445 32 I N -2.169 118.408 120.570 0.011 0.000 2.530 32 I HA 0.514 4.684 4.170 -0.000 0.000 0.297 32 I C 1.167 177.290 176.117 0.010 0.000 1.011 32 I CA 0.308 61.610 61.300 0.004 0.000 1.107 32 I CB 1.788 39.780 38.000 -0.012 0.000 1.285 32 I HN 0.426 nan 8.210 nan 0.000 0.436 33 G N 3.893 112.699 108.800 0.011 0.000 2.141 33 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 33 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 33 G C -0.149 174.766 174.900 0.024 0.000 0.982 33 G CA 0.025 45.135 45.100 0.015 0.000 0.662 33 G HN 0.723 nan 8.290 nan 0.000 0.527 34 C N 0.276 119.593 119.300 0.027 0.000 2.571 34 C HA 0.665 5.125 4.460 -0.000 0.000 0.343 34 C C 1.360 176.367 174.990 0.029 0.000 1.082 34 C CA 0.158 59.196 59.018 0.034 0.000 1.339 34 C CB 0.713 28.482 27.740 0.047 0.000 1.893 34 C HN 0.533 nan 8.230 nan 0.000 0.445 35 E N 2.211 122.426 120.200 0.026 0.000 2.077 35 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 35 E C 1.809 178.423 176.600 0.023 0.000 0.989 35 E CA 1.912 58.325 56.400 0.021 0.000 0.800 35 E CB 0.327 30.039 29.700 0.019 0.000 0.746 35 E HN 0.877 nan 8.360 nan 0.000 0.452 36 S N -0.838 114.881 115.700 0.032 0.000 2.558 36 S HA -0.006 4.464 4.470 -0.000 0.000 0.217 36 S C 2.081 176.702 174.600 0.034 0.000 0.975 36 S CA 0.230 58.450 58.200 0.033 0.000 0.912 36 S CB -0.323 62.906 63.200 0.049 0.000 0.776 36 S HN 0.334 nan 8.310 nan 0.000 0.526 37 C N 1.821 121.143 119.300 0.038 0.000 2.393 37 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 37 C C 2.912 177.915 174.990 0.021 0.000 1.215 37 C CA 1.574 60.615 59.018 0.038 0.000 1.743 37 C CB -1.370 26.397 27.740 0.044 0.000 2.044 37 C HN 0.781 nan 8.230 nan 0.000 0.464 38 Q N 0.018 119.826 119.800 0.013 0.000 2.096 38 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 38 Q C 1.987 177.983 176.000 -0.006 0.000 0.982 38 Q CA 2.292 58.096 55.803 0.002 0.000 0.850 38 Q CB -0.193 28.544 28.738 -0.001 0.000 0.901 38 Q HN 0.669 nan 8.270 nan 0.000 0.422 39 T N 0.432 114.983 114.554 -0.005 0.000 2.821 39 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 39 T C 1.739 176.429 174.700 -0.016 0.000 1.046 39 T CA 1.022 63.112 62.100 -0.016 0.000 1.139 39 T CB -0.262 68.597 68.868 -0.016 0.000 0.871 39 T HN 0.461 nan 8.240 nan 0.000 0.454 40 A N 1.767 124.587 122.820 0.000 0.000 1.898 40 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 40 A C 2.205 179.784 177.584 -0.009 0.000 1.181 40 A CA 1.452 53.492 52.037 0.004 0.000 0.620 40 A CB -0.487 18.531 19.000 0.031 0.000 0.819 40 A HN 0.543 nan 8.150 nan 0.000 0.442 41 E N -0.287 119.905 120.200 -0.013 0.000 2.051 41 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 41 E C 2.031 178.611 176.600 -0.033 0.000 0.991 41 E CA 1.467 57.849 56.400 -0.029 0.000 0.799 41 E CB -0.195 29.488 29.700 -0.028 0.000 0.748 41 E HN 0.743 nan 8.360 nan 0.000 0.449 42 E N 0.549 120.731 120.200 -0.030 0.000 2.051 42 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 42 E C 2.115 178.692 176.600 -0.038 0.000 0.991 42 E CA 0.744 57.123 56.400 -0.035 0.000 0.799 42 E CB -0.069 29.608 29.700 -0.038 0.000 0.748 42 E HN 0.069 nan 8.360 nan 0.000 0.449 43 L N 0.929 122.130 121.223 -0.038 0.000 2.017 43 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 43 L C 2.003 178.879 176.870 0.010 0.000 1.073 43 L CA 1.585 56.404 54.840 -0.034 0.000 0.745 43 L CB -0.286 41.750 42.059 -0.038 0.000 0.894 43 L HN 0.146 nan 8.230 nan 0.000 0.432 44 L N -0.935 120.288 121.223 -0.001 0.000 2.056 44 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 44 L C 2.590 179.447 176.870 -0.022 0.000 1.078 44 L CA 1.370 56.206 54.840 -0.007 0.000 0.749 44 L CB -0.608 41.433 42.059 -0.031 0.000 0.901 44 L HN 0.277 nan 8.230 nan 0.000 0.433 45 K N 0.140 120.520 120.400 -0.033 0.000 2.026 45 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 45 K C 1.993 178.576 176.600 -0.028 0.000 1.048 45 K CA 1.431 57.694 56.287 -0.039 0.000 0.929 45 K CB -0.091 32.383 32.500 -0.043 0.000 0.713 45 K HN 0.347 nan 8.250 nan 0.000 0.439 46 E N -0.018 120.171 120.200 -0.020 0.000 2.110 46 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 46 E C 1.989 178.596 176.600 0.011 0.000 0.988 46 E CA 1.376 57.768 56.400 -0.012 0.000 0.804 46 E CB -0.011 29.675 29.700 -0.023 0.000 0.745 46 E HN 0.279 nan 8.360 nan 0.000 0.458 47 T N 0.707 115.284 114.554 0.037 0.000 2.737 47 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 47 T C 2.093 176.791 174.700 -0.003 0.000 1.038 47 T CA 0.892 63.030 62.100 0.062 0.000 1.144 47 T CB -0.147 68.781 68.868 0.100 0.000 0.866 47 T HN -0.025 nan 8.240 nan 0.000 0.434 48 V N 2.254 122.154 119.914 -0.023 0.000 2.358 48 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 48 V C 2.643 178.705 176.094 -0.053 0.000 1.047 48 V CA 2.128 64.401 62.300 -0.046 0.000 1.035 48 V CB -0.687 31.106 31.823 -0.049 0.000 0.658 48 V HN 0.715 nan 8.190 nan 0.000 0.452 49 E N 0.009 120.185 120.200 -0.039 0.000 2.072 49 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 49 E C 2.108 178.684 176.600 -0.039 0.000 0.985 49 E CA 1.674 58.050 56.400 -0.040 0.000 0.801 49 E CB -0.519 29.162 29.700 -0.032 0.000 0.750 49 E HN 0.339 nan 8.360 nan 0.000 0.452 50 V N 1.662 121.561 119.914 -0.025 0.000 2.261 50 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 50 V C 2.482 178.552 176.094 -0.041 0.000 1.047 50 V CA 1.872 64.162 62.300 -0.016 0.000 1.015 50 V CB -0.417 31.416 31.823 0.017 0.000 0.642 50 V HN 0.335 nan 8.190 nan 0.000 0.446 51 I N 0.454 120.985 120.570 -0.064 0.000 2.252 51 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 51 I C 2.588 178.581 176.117 -0.206 0.000 1.102 51 I CA 1.556 62.772 61.300 -0.140 0.000 1.385 51 I CB -0.962 36.929 38.000 -0.181 0.000 1.064 51 I HN 0.419 nan 8.210 nan 0.000 0.414 52 G N 0.267 108.976 108.800 -0.153 0.000 2.422 52 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 52 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 52 G C 1.618 176.457 174.900 -0.101 0.000 1.146 52 G CA 0.488 45.508 45.100 -0.134 0.000 0.769 52 G HN 0.280 nan 8.290 nan 0.000 0.547 53 E N 0.943 121.098 120.200 -0.075 0.000 2.152 53 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 53 E C 2.731 179.297 176.600 -0.055 0.000 0.983 53 E CA 0.970 57.338 56.400 -0.053 0.000 0.818 53 E CB -0.193 29.485 29.700 -0.037 0.000 0.758 53 E HN 0.314 nan 8.360 nan 0.000 0.467 54 A N 0.508 123.285 122.820 -0.072 0.000 1.897 54 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 54 A C 2.181 179.719 177.584 -0.076 0.000 1.181 54 A CA 1.771 53.770 52.037 -0.063 0.000 0.620 54 A CB -0.191 18.776 19.000 -0.056 0.000 0.821 54 A HN 0.221 nan 8.150 nan 0.000 0.443 55 V N -4.934 114.901 119.914 -0.132 0.000 3.477 55 V HA 0.607 4.727 4.120 -0.000 0.000 0.297 55 V C 0.659 176.708 176.094 -0.075 0.000 1.433 55 V CA 0.301 62.536 62.300 -0.109 0.000 1.052 55 V CB -0.522 31.192 31.823 -0.183 0.000 0.895 55 V HN 1.613 nan 8.190 nan 0.000 0.438 56 G N 1.176 109.925 108.800 -0.086 0.000 3.101 56 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.672 56 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.672 56 G C 0.009 174.876 174.900 -0.055 0.000 1.331 56 G CA 0.150 45.221 45.100 -0.048 0.000 0.925 56 G HN 0.331 nan 8.290 nan 0.000 0.596 57 Q N 1.290 121.066 119.800 -0.040 0.000 2.248 57 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 57 Q C 1.669 177.659 176.000 -0.018 0.000 0.984 57 Q CA 2.632 58.414 55.803 -0.035 0.000 0.875 57 Q CB -0.105 28.617 28.738 -0.026 0.000 0.910 57 Q HN 0.847 nan 8.270 nan 0.000 0.433 58 D N -1.047 119.352 120.400 -0.002 0.000 2.348 58 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 58 D C 1.084 177.414 176.300 0.051 0.000 0.998 58 D CA 0.183 54.194 54.000 0.020 0.000 0.873 58 D CB 0.001 40.814 40.800 0.022 0.000 0.925 58 D HN 0.121 nan 8.370 nan 0.000 0.524 59 K N 0.328 120.763 120.400 0.058 0.000 2.365 59 K HA 0.217 4.537 4.320 -0.000 0.000 0.197 59 K C 0.837 177.567 176.600 0.216 0.000 1.042 59 K CA 0.045 56.434 56.287 0.169 0.000 0.987 59 K CB 1.202 33.806 32.500 0.172 0.000 0.779 59 K HN 0.325 nan 8.250 nan 0.000 0.484 60 I N 1.018 121.634 120.570 0.077 0.000 2.680 60 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 60 I C -1.913 174.214 176.117 0.017 0.000 1.244 60 I CA -0.795 60.555 61.300 0.083 0.000 1.042 60 I CB 1.667 39.685 38.000 0.030 0.000 1.277 60 I HN -0.053 nan 8.210 nan 0.000 0.423 61 K N 6.484 126.893 120.400 0.014 0.000 2.469 61 K HA 0.662 4.982 4.320 -0.000 0.000 0.254 61 K C -2.122 174.446 176.600 -0.054 0.000 0.939 61 K CA -0.921 55.351 56.287 -0.025 0.000 0.812 61 K CB 2.578 35.065 32.500 -0.021 0.000 1.301 61 K HN 0.428 nan 8.250 nan 0.000 0.433 62 L N 1.974 123.144 121.223 -0.089 0.000 2.313 62 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 62 L C -1.509 175.231 176.870 -0.217 0.000 1.013 62 L CA 0.034 54.793 54.840 -0.136 0.000 0.816 62 L CB 1.515 43.502 42.059 -0.119 0.000 1.236 62 L HN 0.714 nan 8.230 nan 0.000 0.419 63 D N 6.104 126.309 120.400 -0.325 0.000 2.278 63 D HA 0.458 5.098 4.640 -0.000 0.000 0.245 63 D C -0.612 175.205 176.300 -0.805 0.000 1.052 63 D CA 0.032 53.678 54.000 -0.591 0.000 0.834 63 D CB 2.315 42.703 40.800 -0.688 0.000 1.194 63 D HN 0.458 nan 8.370 nan 0.000 0.481 64 I N 2.845 122.931 120.570 -0.807 0.000 2.362 64 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 64 I C -0.668 174.957 176.117 -0.820 0.000 0.994 64 I CA -0.702 60.205 61.300 -0.655 0.000 1.158 64 I CB 0.857 38.664 38.000 -0.322 0.000 1.315 64 I HN 0.199 nan 8.210 nan 0.000 0.451 65 Y N 3.080 123.052 120.300 -0.548 0.000 2.549 65 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 65 Y C 0.315 176.182 175.900 -0.055 0.000 1.053 65 Y CA -0.913 56.839 58.100 -0.580 0.000 1.105 65 Y CB 2.105 40.031 38.460 -0.890 0.000 1.258 65 Y HN 0.353 nan 8.280 nan 0.000 0.478 66 S N 2.460 118.506 115.700 0.577 0.000 2.596 66 S HA 0.230 4.700 4.470 -0.000 0.000 0.318 66 S C -2.149 172.712 174.600 0.435 0.000 1.097 66 S CA -1.297 57.155 58.200 0.420 0.000 1.080 66 S CB 1.605 65.009 63.200 0.341 0.000 0.991 66 S HN 0.456 nan 8.310 nan 0.000 0.471 67 P HA -0.167 nan 4.420 nan 0.000 0.217 67 P C 1.122 178.562 177.300 0.233 0.000 1.148 67 P CA 0.916 64.206 63.100 0.318 0.000 0.834 67 P CB 0.062 31.918 31.700 0.259 0.000 0.783 68 F N -0.453 119.563 119.950 0.110 0.000 2.186 68 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 68 F C 1.821 177.623 175.800 0.004 0.000 1.090 68 F CA 1.597 59.627 58.000 0.052 0.000 1.307 68 F CB -0.705 38.319 39.000 0.041 0.000 1.019 68 F HN -0.152 nan 8.300 nan 0.000 0.489 69 T N -1.785 112.692 114.554 -0.129 0.000 2.983 69 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 69 T C 0.201 174.630 174.700 -0.451 0.000 1.037 69 T CA 0.773 62.636 62.100 -0.394 0.000 1.142 69 T CB -0.315 68.315 68.868 -0.397 0.000 0.876 69 T HN 0.209 nan 8.240 nan 0.000 0.455 70 H N 1.403 120.488 119.070 0.025 0.000 2.553 70 H HA 0.373 4.929 4.556 -0.000 0.000 0.222 70 H C 1.333 176.666 175.328 0.007 0.000 1.779 70 H CA -0.264 55.782 56.048 -0.003 0.000 1.241 70 H CB 0.348 30.097 29.762 -0.021 0.000 1.647 70 H HN 0.154 nan 8.280 nan 0.000 0.523 71 K N 1.372 121.777 120.400 0.008 0.000 2.063 71 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 71 K C 1.927 178.541 176.600 0.025 0.000 1.048 71 K CA 1.597 57.889 56.287 0.008 0.000 0.928 71 K CB 0.234 32.701 32.500 -0.056 0.000 0.713 71 K HN 0.547 nan 8.250 nan 0.000 0.442 72 E N 0.243 120.447 120.200 0.007 0.000 2.031 72 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 72 E C 1.720 178.329 176.600 0.015 0.000 0.994 72 E CA 1.709 58.106 56.400 -0.004 0.000 0.800 72 E CB 0.090 29.780 29.700 -0.017 0.000 0.752 72 E HN 0.313 nan 8.360 nan 0.000 0.447 73 E N -0.205 120.007 120.200 0.020 0.000 2.077 73 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 73 E C 2.074 178.872 176.600 0.330 0.000 0.989 73 E CA 1.758 58.213 56.400 0.092 0.000 0.800 73 E CB -0.406 29.051 29.700 -0.405 0.000 0.746 73 E HN 0.219 nan 8.360 nan 0.000 0.452 74 T N 0.576 115.311 114.554 0.302 0.000 2.708 74 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 74 T C 1.824 176.502 174.700 -0.037 0.000 1.037 74 T CA 1.593 63.749 62.100 0.093 0.000 1.146 74 T CB -0.230 68.728 68.868 0.150 0.000 0.865 74 T HN 0.290 nan 8.240 nan 0.000 0.435 75 E N 1.019 121.221 120.200 0.003 0.000 2.072 75 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 75 E C 2.274 178.834 176.600 -0.067 0.000 0.985 75 E CA 1.091 57.473 56.400 -0.030 0.000 0.801 75 E CB -0.079 29.608 29.700 -0.022 0.000 0.750 75 E HN 0.408 nan 8.360 nan 0.000 0.452 76 K N -0.483 119.866 120.400 -0.085 0.000 2.063 76 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 76 K C 1.098 177.483 176.600 -0.359 0.000 1.048 76 K CA 1.539 57.687 56.287 -0.232 0.000 0.928 76 K CB -0.126 32.193 32.500 -0.302 0.000 0.713 76 K HN 0.225 nan 8.250 nan 0.000 0.442 77 Y N -0.075 120.161 120.300 -0.107 0.000 2.493 77 Y HA 0.242 4.792 4.550 -0.000 0.000 0.275 77 Y C 0.953 176.745 175.900 -0.180 0.000 1.183 77 Y CA 0.239 58.253 58.100 -0.142 0.000 1.258 77 Y CB 0.756 39.108 38.460 -0.182 0.000 1.108 77 Y HN 0.302 nan 8.280 nan 0.000 0.521 78 G N 0.954 109.718 108.800 -0.060 0.000 2.305 78 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 78 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 78 G C -0.196 174.647 174.900 -0.094 0.000 1.036 78 G CA 0.278 45.348 45.100 -0.050 0.000 0.887 78 G HN 0.149 nan 8.290 nan 0.000 0.505 79 V N 0.970 120.759 119.914 -0.209 0.000 2.488 79 V HA 0.446 4.566 4.120 -0.000 0.000 0.277 79 V C 0.969 176.993 176.094 -0.117 0.000 1.046 79 V CA 0.545 62.686 62.300 -0.266 0.000 0.986 79 V CB 1.581 33.011 31.823 -0.655 0.000 0.989 79 V HN 0.597 nan 8.190 nan 0.000 0.475 80 D N 3.202 123.562 120.400 -0.066 0.000 2.486 80 D HA 0.107 4.747 4.640 -0.000 0.000 0.243 80 D C 0.581 176.882 176.300 0.001 0.000 1.146 80 D CA -0.215 53.776 54.000 -0.015 0.000 0.821 80 D CB 0.643 41.441 40.800 -0.003 0.000 1.201 80 D HN 0.476 nan 8.370 nan 0.000 0.525 81 R N 0.132 120.623 120.500 -0.015 0.000 2.854 81 R HA 0.742 5.082 4.340 -0.000 0.000 0.271 81 R C -0.828 175.497 176.300 0.040 0.000 0.994 81 R CA -1.117 54.986 56.100 0.005 0.000 0.945 81 R CB 2.978 33.258 30.300 -0.032 0.000 1.194 81 R HN -0.014 nan 8.270 nan 0.000 0.476 82 V N -1.409 118.542 119.914 0.062 0.000 2.925 82 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 82 V C -2.639 173.504 176.094 0.082 0.000 1.104 82 V CA -2.425 59.935 62.300 0.099 0.000 0.954 82 V CB 2.088 33.983 31.823 0.121 0.000 1.022 82 V HN 0.679 nan 8.190 nan 0.000 0.427 83 P HA 0.423 nan 4.420 nan 0.000 0.288 83 P C -0.571 176.822 177.300 0.156 0.000 1.267 83 P CA 0.043 63.223 63.100 0.134 0.000 0.815 83 P CB 1.551 33.322 31.700 0.118 0.000 0.989 84 T N 3.576 118.248 114.554 0.196 0.000 2.792 84 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 84 T C 0.195 175.046 174.700 0.253 0.000 0.990 84 T CA -0.327 61.883 62.100 0.183 0.000 0.960 84 T CB 0.428 69.345 68.868 0.082 0.000 0.939 84 T HN 0.235 nan 8.240 nan 0.000 0.439 85 I N 3.116 123.823 120.570 0.227 0.000 2.404 85 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 85 I C -0.468 175.711 176.117 0.104 0.000 0.992 85 I CA -1.040 60.363 61.300 0.172 0.000 1.149 85 I CB 1.803 39.904 38.000 0.169 0.000 1.315 85 I HN 0.230 nan 8.210 nan 0.000 0.446 86 V N 7.409 127.339 119.914 0.027 0.000 2.459 86 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 86 V C -0.048 175.973 176.094 -0.121 0.000 1.029 86 V CA -0.474 61.783 62.300 -0.073 0.000 0.874 86 V CB 1.946 33.648 31.823 -0.202 0.000 0.985 86 V HN 0.468 nan 8.190 nan 0.000 0.438 87 I N 5.453 125.915 120.570 -0.180 0.000 2.389 87 I HA 0.615 4.785 4.170 -0.000 0.000 0.288 87 I C -0.071 176.009 176.117 -0.060 0.000 0.999 87 I CA -0.219 60.977 61.300 -0.173 0.000 1.129 87 I CB 1.559 39.355 38.000 -0.339 0.000 1.288 87 I HN 0.867 nan 8.210 nan 0.000 0.444 88 E N 4.302 124.515 120.200 0.021 0.000 2.456 88 E HA 0.754 5.104 4.350 -0.000 0.000 0.278 88 E C -0.732 175.945 176.600 0.128 0.000 1.034 88 E CA -0.994 55.480 56.400 0.122 0.000 0.846 88 E CB 1.891 31.629 29.700 0.064 0.000 1.460 88 E HN 0.468 nan 8.360 nan 0.000 0.463 89 G N -0.120 108.765 108.800 0.141 0.000 3.267 89 G HA2 0.102 4.062 3.960 -0.000 0.000 0.200 89 G HA3 0.102 4.062 3.960 -0.000 0.000 0.200 89 G C 0.141 175.052 174.900 0.019 0.000 1.603 89 G CA 0.160 45.326 45.100 0.110 0.000 0.753 89 G HN 0.523 nan 8.290 nan 0.000 0.755 90 D N 0.735 121.132 120.400 -0.005 0.000 2.224 90 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 90 D C 0.785 177.023 176.300 -0.103 0.000 0.965 90 D CA 0.939 54.919 54.000 -0.034 0.000 0.852 90 D CB 0.238 41.026 40.800 -0.020 0.000 0.947 90 D HN 0.427 nan 8.370 nan 0.000 0.494 91 K N 0.247 120.499 120.400 -0.246 0.000 2.400 91 K HA 0.374 4.694 4.320 -0.000 0.000 0.246 91 K C -1.058 175.238 176.600 -0.507 0.000 0.995 91 K CA -0.860 55.213 56.287 -0.357 0.000 0.840 91 K CB 1.981 34.228 32.500 -0.421 0.000 1.293 91 K HN -0.384 nan 8.250 nan 0.000 0.445 92 D N 1.001 121.203 120.400 -0.329 0.000 2.313 92 D HA 0.136 4.776 4.640 -0.000 0.000 0.239 92 D C -0.549 175.595 176.300 -0.260 0.000 1.142 92 D CA -0.326 53.571 54.000 -0.173 0.000 0.847 92 D CB 0.331 41.129 40.800 -0.002 0.000 1.082 92 D HN 0.535 nan 8.370 nan 0.000 0.480 93 Y N 1.887 122.198 120.300 0.017 0.000 2.466 93 Y HA 0.241 4.791 4.550 -0.000 0.000 0.272 93 Y C 2.006 177.918 175.900 0.021 0.000 1.169 93 Y CA 0.055 58.157 58.100 0.004 0.000 1.285 93 Y CB 0.375 38.827 38.460 -0.013 0.000 1.078 93 Y HN 0.653 nan 8.280 nan 0.000 0.523 94 G N 1.139 110.023 108.800 0.140 0.000 2.160 94 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 94 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 94 G C -0.079 174.894 174.900 0.122 0.000 1.022 94 G CA -0.143 45.036 45.100 0.133 0.000 0.741 94 G HN 0.361 nan 8.290 nan 0.000 0.508 95 I N 1.276 121.865 120.570 0.031 0.000 2.325 95 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 95 I C 0.544 176.552 176.117 -0.182 0.000 1.019 95 I CA -0.470 60.696 61.300 -0.224 0.000 1.302 95 I CB 0.694 38.353 38.000 -0.569 0.000 1.401 95 I HN 0.025 nan 8.210 nan 0.000 0.485 96 R N 5.845 126.379 120.500 0.057 0.000 2.725 96 R HA 0.421 4.761 4.340 -0.000 0.000 0.277 96 R C -1.649 174.939 176.300 0.479 0.000 0.987 96 R CA -1.014 55.194 56.100 0.180 0.000 0.901 96 R CB 2.492 32.873 30.300 0.134 0.000 1.207 96 R HN 0.475 nan 8.270 nan 0.000 0.463 97 Y N 1.926 122.412 120.300 0.311 0.000 2.338 97 Y HA 0.488 5.038 4.550 -0.000 0.000 0.333 97 Y C -0.591 175.387 175.900 0.131 0.000 0.968 97 Y CA -0.690 57.608 58.100 0.330 0.000 1.123 97 Y CB 1.267 39.974 38.460 0.411 0.000 1.165 97 Y HN 0.502 nan 8.280 nan 0.000 0.452 98 I N 6.982 127.469 120.570 -0.138 0.000 2.330 98 I HA 0.681 4.851 4.170 -0.000 0.000 0.286 98 I C 0.352 176.458 176.117 -0.020 0.000 1.025 98 I CA -0.166 61.104 61.300 -0.050 0.000 1.197 98 I CB 0.685 38.580 38.000 -0.175 0.000 1.358 98 I HN 0.868 nan 8.210 nan 0.000 0.467 99 G N 5.023 113.938 108.800 0.192 0.000 2.343 99 G HA2 0.007 3.967 3.960 -0.000 0.000 0.465 99 G HA3 0.007 3.967 3.960 -0.000 0.000 0.465 99 G C -1.760 173.353 174.900 0.355 0.000 1.282 99 G CA -1.106 44.128 45.100 0.223 0.000 0.996 99 G HN 0.410 nan 8.290 nan 0.000 0.521 100 L N 2.380 123.750 121.223 0.246 0.000 2.278 100 L HA 0.622 4.962 4.340 -0.000 0.000 0.287 100 L C -1.478 175.430 176.870 0.064 0.000 1.072 100 L CA -2.036 52.880 54.840 0.128 0.000 0.819 100 L CB 0.826 42.928 42.059 0.071 0.000 1.176 100 L HN 0.359 nan 8.230 nan 0.000 0.435 101 P HA 0.193 nan 4.420 nan 0.000 0.226 101 P C -0.607 176.638 177.300 -0.093 0.000 1.783 101 P CA -0.037 62.750 63.100 -0.523 0.000 0.980 101 P CB 0.264 31.391 31.700 -0.955 0.000 1.967 102 A N 0.645 123.460 122.820 -0.008 0.000 2.420 102 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 102 A C 1.007 178.613 177.584 0.038 0.000 1.228 102 A CA 0.088 52.130 52.037 0.007 0.000 0.933 102 A CB -0.154 18.825 19.000 -0.034 0.000 1.428 102 A HN 0.478 nan 8.150 nan 0.000 0.493 103 G N -1.320 107.484 108.800 0.007 0.000 2.574 103 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.286 103 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.286 103 G C 0.732 175.670 174.900 0.064 0.000 1.212 103 G CA 0.557 45.670 45.100 0.023 0.000 0.979 103 G HN 1.193 nan 8.290 nan 0.000 0.557 104 L N 1.127 122.381 121.223 0.052 0.000 2.465 104 L HA 0.082 4.422 4.340 -0.000 0.000 0.224 104 L C 2.365 179.270 176.870 0.059 0.000 1.145 104 L CA 1.022 55.893 54.840 0.052 0.000 0.834 104 L CB -0.297 41.776 42.059 0.023 0.000 0.944 104 L HN 0.419 nan 8.230 nan 0.000 0.451 105 E N -0.521 119.721 120.200 0.071 0.000 2.478 105 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 105 E C 1.705 178.312 176.600 0.011 0.000 1.045 105 E CA 0.285 56.713 56.400 0.047 0.000 0.868 105 E CB 0.048 29.818 29.700 0.116 0.000 0.885 105 E HN 0.361 nan 8.360 nan 0.000 0.505 106 F N 2.231 122.125 119.950 -0.093 0.000 2.146 106 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 106 F C 2.447 178.196 175.800 -0.085 0.000 1.096 106 F CA 1.970 59.907 58.000 -0.105 0.000 1.275 106 F CB -0.514 38.441 39.000 -0.076 0.000 1.008 106 F HN 0.039 nan 8.300 nan 0.000 0.480 107 T N -3.137 111.345 114.554 -0.120 0.000 2.867 107 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 107 T C 1.948 176.530 174.700 -0.197 0.000 1.057 107 T CA 1.768 63.743 62.100 -0.209 0.000 1.136 107 T CB -1.082 67.753 68.868 -0.055 0.000 0.874 107 T HN 0.265 nan 8.240 nan 0.000 0.466 108 T N 2.323 116.796 114.554 -0.135 0.000 2.684 108 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 108 T C 1.754 176.441 174.700 -0.021 0.000 1.036 108 T CA 1.452 63.476 62.100 -0.126 0.000 1.148 108 T CB -0.598 68.171 68.868 -0.165 0.000 0.863 108 T HN 0.305 nan 8.240 nan 0.000 0.436 109 L N 1.416 122.583 121.223 -0.094 0.000 1.970 109 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 109 L C 2.121 178.857 176.870 -0.224 0.000 1.071 109 L CA 1.703 56.511 54.840 -0.053 0.000 0.751 109 L CB -0.877 41.056 42.059 -0.210 0.000 0.889 109 L HN 0.142 nan 8.230 nan 0.000 0.432 110 I N 0.454 120.725 120.570 -0.499 0.000 2.151 110 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 110 I C 2.259 178.026 176.117 -0.583 0.000 1.080 110 I CA 1.451 62.353 61.300 -0.663 0.000 1.339 110 I CB -1.812 35.759 38.000 -0.715 0.000 1.039 110 I HN 0.439 nan 8.210 nan 0.000 0.409 111 N N 1.052 119.570 118.700 -0.302 0.000 2.309 111 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 111 N C 1.978 177.316 175.510 -0.286 0.000 1.018 111 N CA 1.374 54.287 53.050 -0.230 0.000 0.876 111 N CB -0.486 37.848 38.487 -0.255 0.000 0.972 111 N HN 0.457 nan 8.380 nan 0.000 0.434 112 G N 1.430 110.186 108.800 -0.073 0.000 2.404 112 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 112 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 112 G C 1.673 176.503 174.900 -0.117 0.000 1.174 112 G CA 0.295 45.401 45.100 0.011 0.000 0.780 112 G HN 0.236 nan 8.290 nan 0.000 0.537 113 I N -0.098 120.367 120.570 -0.176 0.000 2.163 113 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 113 I C 2.613 178.738 176.117 0.013 0.000 1.085 113 I CA 1.242 62.464 61.300 -0.131 0.000 1.347 113 I CB -0.355 37.513 38.000 -0.220 0.000 1.044 113 I HN 0.166 nan 8.210 nan 0.000 0.408 114 F N 0.066 120.034 119.950 0.030 0.000 2.102 114 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 114 F C 2.677 178.497 175.800 0.032 0.000 1.105 114 F CA 1.120 59.136 58.000 0.027 0.000 1.239 114 F CB -0.616 38.450 39.000 0.111 0.000 0.991 114 F HN 0.151 nan 8.300 nan 0.000 0.474 115 H N -0.821 118.304 119.070 0.091 0.000 2.353 115 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 115 H C 2.304 177.555 175.328 -0.127 0.000 1.090 115 H CA 1.298 57.331 56.048 -0.025 0.000 1.327 115 H CB -0.187 29.564 29.762 -0.018 0.000 1.383 115 H HN 0.083 nan 8.280 nan 0.000 0.508 116 V N 0.139 120.046 119.914 -0.010 0.000 2.427 116 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 116 V C 2.600 178.622 176.094 -0.120 0.000 1.051 116 V CA 1.732 63.953 62.300 -0.131 0.000 1.048 116 V CB -0.343 31.428 31.823 -0.086 0.000 0.666 116 V HN 0.382 nan 8.190 nan 0.000 0.456 117 S N -0.532 115.069 115.700 -0.166 0.000 2.399 117 S HA -0.267 4.203 4.470 -0.000 0.000 0.231 117 S C 1.913 176.344 174.600 -0.281 0.000 1.022 117 S CA 1.736 59.706 58.200 -0.383 0.000 0.983 117 S CB -0.211 62.446 63.200 -0.906 0.000 0.803 117 S HN 0.716 nan 8.310 nan 0.000 0.480 118 Q N -0.160 119.530 119.800 -0.184 0.000 2.444 118 Q HA 0.245 4.585 4.340 -0.000 0.000 0.206 118 Q C 0.320 176.240 176.000 -0.133 0.000 0.948 118 Q CA -0.045 55.666 55.803 -0.153 0.000 0.946 118 Q CB 0.214 28.870 28.738 -0.137 0.000 1.027 118 Q HN 0.254 nan 8.270 nan 0.000 0.513 119 R N 0.315 120.733 120.500 -0.136 0.000 3.932 119 R HA -0.198 4.142 4.340 -0.000 0.000 0.318 119 R C -0.273 175.936 176.300 -0.152 0.000 1.219 119 R CA 1.198 57.224 56.100 -0.124 0.000 0.889 119 R CB -2.029 28.247 30.300 -0.041 0.000 1.309 119 R HN 0.298 nan 8.270 nan 0.000 0.537 120 K N 0.784 121.079 120.400 -0.175 0.000 2.482 120 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 120 K C -2.701 173.762 176.600 -0.228 0.000 0.936 120 K CA -1.747 54.434 56.287 -0.178 0.000 0.791 120 K CB 3.123 35.530 32.500 -0.154 0.000 1.213 120 K HN -0.257 nan 8.250 nan 0.000 0.428 121 P HA 0.154 nan 4.420 nan 0.000 0.286 121 P C -0.877 176.267 177.300 -0.261 0.000 1.261 121 P CA -0.502 62.462 63.100 -0.225 0.000 0.821 121 P CB 1.211 32.789 31.700 -0.203 0.000 1.013 122 Q N 2.178 121.808 119.800 -0.284 0.000 3.247 122 Q HA 0.325 4.665 4.340 -0.000 0.000 0.326 122 Q C -0.326 175.563 176.000 -0.183 0.000 1.402 122 Q CA 0.106 55.771 55.803 -0.230 0.000 0.994 122 Q CB -0.563 28.060 28.738 -0.191 0.000 1.647 122 Q HN 0.476 nan 8.270 nan 0.000 0.523 123 L N 0.430 121.526 121.223 -0.211 0.000 2.365 123 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 123 L C 0.685 177.468 176.870 -0.145 0.000 1.000 123 L CA -0.905 53.799 54.840 -0.227 0.000 0.819 123 L CB 1.850 43.681 42.059 -0.381 0.000 1.284 123 L HN 0.223 nan 8.230 nan 0.000 0.418 124 S N 0.728 116.369 115.700 -0.098 0.000 2.563 124 S HA 0.004 4.474 4.470 -0.000 0.000 0.269 124 S C 0.879 175.445 174.600 -0.058 0.000 1.364 124 S CA -0.294 57.869 58.200 -0.061 0.000 1.010 124 S CB 0.784 63.965 63.200 -0.031 0.000 0.877 124 S HN 0.641 nan 8.310 nan 0.000 0.549 125 E N 0.916 121.091 120.200 -0.042 0.000 2.150 125 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 125 E C 1.868 178.455 176.600 -0.022 0.000 0.985 125 E CA 0.999 57.378 56.400 -0.035 0.000 0.814 125 E CB -0.352 29.332 29.700 -0.028 0.000 0.752 125 E HN 0.812 nan 8.360 nan 0.000 0.466 126 K N 0.470 120.861 120.400 -0.014 0.000 2.002 126 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 126 K C 2.063 178.669 176.600 0.009 0.000 1.048 126 K CA 1.790 58.076 56.287 -0.001 0.000 0.930 126 K CB -0.070 32.432 32.500 0.004 0.000 0.714 126 K HN -0.010 nan 8.250 nan 0.000 0.438 127 T N 2.159 116.719 114.554 0.009 0.000 2.652 127 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 127 T C 1.858 176.571 174.700 0.021 0.000 1.039 127 T CA 1.636 63.757 62.100 0.036 0.000 1.153 127 T CB -0.235 68.634 68.868 0.002 0.000 0.863 127 T HN 0.172 nan 8.240 nan 0.000 0.428 128 L N 0.684 121.890 121.223 -0.028 0.000 2.079 128 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 128 L C 2.797 179.664 176.870 -0.005 0.000 1.081 128 L CA 1.367 56.190 54.840 -0.028 0.000 0.752 128 L CB -0.522 41.505 42.059 -0.053 0.000 0.896 128 L HN 0.262 nan 8.230 nan 0.000 0.433 129 E N 0.807 121.004 120.200 -0.005 0.000 2.077 129 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 129 E C 2.160 178.762 176.600 0.004 0.000 0.989 129 E CA 1.458 57.857 56.400 -0.001 0.000 0.800 129 E CB -0.264 29.435 29.700 -0.002 0.000 0.746 129 E HN 0.390 nan 8.360 nan 0.000 0.452 130 L N -0.403 120.828 121.223 0.014 0.000 2.131 130 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 130 L C 2.243 179.117 176.870 0.007 0.000 1.087 130 L CA 0.537 55.386 54.840 0.016 0.000 0.767 130 L CB -0.125 41.953 42.059 0.032 0.000 0.917 130 L HN 0.271 nan 8.230 nan 0.000 0.441 131 L N 0.104 121.348 121.223 0.035 0.000 2.141 131 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 131 L C 2.607 179.465 176.870 -0.020 0.000 1.094 131 L CA 1.690 56.555 54.840 0.042 0.000 0.763 131 L CB -0.523 41.615 42.059 0.132 0.000 0.908 131 L HN 0.430 nan 8.230 nan 0.000 0.437 132 Q N -1.662 118.130 119.800 -0.013 0.000 2.368 132 Q HA -0.194 4.146 4.340 -0.000 0.000 0.210 132 Q C 2.042 177.998 176.000 -0.072 0.000 0.982 132 Q CA 1.662 57.455 55.803 -0.017 0.000 0.884 132 Q CB -0.942 27.796 28.738 -0.001 0.000 0.933 132 Q HN 0.429 nan 8.270 nan 0.000 0.460 133 V N 0.864 120.701 119.914 -0.128 0.000 2.667 133 V HA -0.032 4.088 4.120 -0.000 0.000 0.252 133 V C 0.933 176.740 176.094 -0.479 0.000 1.065 133 V CA 0.414 62.596 62.300 -0.196 0.000 1.083 133 V CB 0.186 31.929 31.823 -0.134 0.000 0.692 133 V HN 0.252 nan 8.190 nan 0.000 0.468 134 V N 3.665 123.201 119.914 -0.631 0.000 2.458 134 V HA 0.096 4.216 4.120 -0.000 0.000 0.287 134 V C 0.573 176.342 176.094 -0.542 0.000 1.009 134 V CA 1.027 62.758 62.300 -0.948 0.000 1.091 134 V CB 0.426 31.967 31.823 -0.469 0.000 0.960 134 V HN 0.888 nan 8.190 nan 0.000 0.476 135 D N 3.417 123.478 120.400 -0.566 0.000 2.594 135 D HA 0.218 4.858 4.640 -0.000 0.000 0.256 135 D C -0.201 175.478 176.300 -1.035 0.000 1.393 135 D CA -0.116 53.217 54.000 -1.112 0.000 0.797 135 D CB 0.071 40.518 40.800 -0.587 0.000 1.110 135 D HN 0.436 nan 8.370 nan 0.000 0.495 136 I N 1.635 122.044 120.570 -0.268 0.000 2.436 136 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 136 I C -2.345 173.885 176.117 0.187 0.000 1.010 136 I CA -2.575 58.741 61.300 0.025 0.000 1.098 136 I CB 2.391 40.458 38.000 0.113 0.000 1.266 136 I HN -0.298 nan 8.210 nan 0.000 0.434 137 P HA 0.060 nan 4.420 nan 0.000 0.258 137 P C -0.768 176.631 177.300 0.165 0.000 1.172 137 P CA 0.697 63.952 63.100 0.259 0.000 0.762 137 P CB 0.469 32.286 31.700 0.195 0.000 0.764 138 I N 2.737 123.406 120.570 0.166 0.000 2.436 138 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 138 I C 0.573 176.740 176.117 0.083 0.000 1.010 138 I CA -0.739 60.627 61.300 0.110 0.000 1.098 138 I CB 2.275 40.356 38.000 0.135 0.000 1.266 138 I HN 0.302 nan 8.210 nan 0.000 0.434 139 E N 7.380 127.579 120.200 -0.002 0.000 2.166 139 E HA 0.579 4.929 4.350 -0.000 0.000 0.275 139 E C -1.354 175.168 176.600 -0.130 0.000 0.941 139 E CA -0.572 55.804 56.400 -0.040 0.000 0.784 139 E CB 1.467 31.099 29.700 -0.113 0.000 1.115 139 E HN 0.481 nan 8.360 nan 0.000 0.399 140 I N 4.379 124.958 120.570 0.014 0.000 2.406 140 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 140 I C -0.955 175.265 176.117 0.172 0.000 0.999 140 I CA -0.872 60.449 61.300 0.035 0.000 1.124 140 I CB 0.980 39.100 38.000 0.199 0.000 1.289 140 I HN 0.440 nan 8.210 nan 0.000 0.441 141 W N 5.623 126.806 121.300 -0.194 0.000 2.587 141 W HA 0.547 5.207 4.660 -0.000 0.000 0.324 141 W C -0.875 175.393 176.519 -0.419 0.000 1.040 141 W CA -1.060 56.060 57.345 -0.374 0.000 1.222 141 W CB 1.642 30.768 29.460 -0.557 0.000 1.381 141 W HN -0.025 nan 8.180 nan 0.000 0.483 142 V N 5.081 124.856 119.914 -0.232 0.000 2.349 142 V HA 0.301 4.421 4.120 -0.000 0.000 0.284 142 V C -0.444 175.440 176.094 -0.350 0.000 1.014 142 V CA -0.937 61.233 62.300 -0.216 0.000 0.826 142 V CB 0.244 31.991 31.823 -0.126 0.000 1.009 142 V HN 0.195 nan 8.190 nan 0.000 0.431 143 F N 4.956 124.839 119.950 -0.111 0.000 2.456 143 F HA 0.585 5.112 4.527 0.000 0.000 0.358 143 F C 0.546 176.292 175.800 -0.089 0.000 1.095 143 F CA 0.040 57.973 58.000 -0.112 0.000 1.216 143 F CB 1.389 40.342 39.000 -0.079 0.000 1.125 143 F HN 0.436 nan 8.300 nan 0.000 0.549 144 V N -0.413 119.531 119.914 0.050 0.000 3.103 144 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 144 V C -0.610 175.518 176.094 0.057 0.000 1.322 144 V CA -0.641 61.682 62.300 0.038 0.000 1.063 144 V CB 1.880 33.693 31.823 -0.016 0.000 1.090 144 V HN 0.779 nan 8.190 nan 0.000 0.462 145 T N -3.356 111.235 114.554 0.061 0.000 2.864 145 T HA 0.468 4.818 4.350 -0.000 0.000 0.299 145 T C 0.742 175.485 174.700 0.072 0.000 1.166 145 T CA 0.206 62.345 62.100 0.065 0.000 1.007 145 T CB 1.176 70.075 68.868 0.052 0.000 1.219 145 T HN 1.649 nan 8.240 nan 0.000 0.506 146 T N -1.122 113.475 114.554 0.071 0.000 3.007 146 T HA -0.019 4.331 4.350 -0.000 0.000 0.270 146 T C 1.728 176.452 174.700 0.040 0.000 1.107 146 T CA 1.219 63.358 62.100 0.065 0.000 1.118 146 T CB -0.629 68.272 68.868 0.054 0.000 0.889 146 T HN 0.806 nan 8.240 nan 0.000 0.506 147 S N -0.363 115.356 115.700 0.031 0.000 2.511 147 S HA 0.182 4.652 4.470 -0.000 0.000 0.214 147 S C 1.095 175.699 174.600 0.008 0.000 0.997 147 S CA -0.316 57.892 58.200 0.015 0.000 0.908 147 S CB -0.903 62.303 63.200 0.011 0.000 0.803 147 S HN 0.647 nan 8.310 nan 0.000 0.504 148 C N 3.842 123.155 119.300 0.022 0.000 2.519 148 C HA 0.473 4.933 4.460 -0.000 0.000 0.402 148 C C 2.085 177.071 174.990 -0.006 0.000 1.475 148 C CA 0.117 59.150 59.018 0.024 0.000 1.504 148 C CB -1.038 26.733 27.740 0.052 0.000 2.454 148 C HN 0.628 nan 8.230 nan 0.000 0.615 149 G N 3.650 112.410 108.800 -0.066 0.000 2.421 149 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 149 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 149 G C 0.864 175.615 174.900 -0.248 0.000 1.143 149 G CA 0.758 45.740 45.100 -0.197 0.000 0.784 149 G HN 0.869 nan 8.290 nan 0.000 0.541 150 Y N -0.536 119.788 120.300 0.040 0.000 2.449 150 Y HA 0.209 4.759 4.550 -0.000 0.000 0.254 150 Y C 2.570 178.498 175.900 0.046 0.000 1.140 150 Y CA -1.074 57.055 58.100 0.048 0.000 1.272 150 Y CB -0.220 38.275 38.460 0.059 0.000 1.114 150 Y HN 0.169 nan 8.280 nan 0.000 0.525 151 C N 0.859 120.250 119.300 0.152 0.000 2.432 151 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 151 C C 0.192 175.209 174.990 0.045 0.000 1.249 151 C CA 1.013 60.085 59.018 0.089 0.000 1.725 151 C CB -1.472 26.300 27.740 0.053 0.000 2.028 151 C HN 0.359 nan 8.230 nan 0.000 0.477 152 P HA -0.176 nan 4.420 nan 0.000 0.216 152 P C 1.868 179.168 177.300 -0.001 0.000 1.157 152 P CA 2.487 65.582 63.100 -0.007 0.000 0.880 152 P CB -0.204 31.500 31.700 0.006 0.000 0.791 153 S N -1.017 114.724 115.700 0.069 0.000 2.356 153 S HA -0.168 4.301 4.470 -0.000 0.000 0.223 153 S C 1.997 176.650 174.600 0.088 0.000 1.032 153 S CA 1.510 59.766 58.200 0.093 0.000 1.005 153 S CB -1.107 62.191 63.200 0.163 0.000 0.867 153 S HN 0.084 nan 8.310 nan 0.000 0.449 154 A N 1.453 124.346 122.820 0.122 0.000 1.898 154 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 154 A C 2.520 180.138 177.584 0.057 0.000 1.181 154 A CA 1.786 53.928 52.037 0.175 0.000 0.620 154 A CB -1.457 17.667 19.000 0.207 0.000 0.819 154 A HN 0.830 nan 8.150 nan 0.000 0.442 155 A N -0.447 122.324 122.820 -0.082 0.000 1.877 155 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 155 A C 2.216 179.550 177.584 -0.415 0.000 1.186 155 A CA 1.916 53.759 52.037 -0.324 0.000 0.620 155 A CB -1.011 17.740 19.000 -0.415 0.000 0.822 155 A HN 0.427 nan 8.150 nan 0.000 0.443 156 V N -0.275 119.495 119.914 -0.240 0.000 2.427 156 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 156 V C 2.574 178.676 176.094 0.014 0.000 1.051 156 V CA 2.193 64.434 62.300 -0.099 0.000 1.048 156 V CB -0.715 31.066 31.823 -0.070 0.000 0.666 156 V HN 0.706 nan 8.190 nan 0.000 0.456 157 M N 0.240 119.824 119.600 -0.027 0.000 2.117 157 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 157 M C 2.154 178.407 176.300 -0.079 0.000 1.065 157 M CA 2.172 57.425 55.300 -0.080 0.000 1.114 157 M CB -0.266 32.249 32.600 -0.141 0.000 1.361 157 M HN 0.323 nan 8.290 nan 0.000 0.408 158 A N -0.119 122.653 122.820 -0.079 0.000 1.902 158 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 158 A C 1.706 179.481 177.584 0.319 0.000 1.181 158 A CA 1.477 53.583 52.037 0.116 0.000 0.623 158 A CB -1.306 17.825 19.000 0.217 0.000 0.818 158 A HN 0.787 nan 8.150 nan 0.000 0.443 159 W N 0.728 122.074 121.300 0.076 0.000 2.358 159 W HA -0.077 4.583 4.660 0.000 0.000 0.303 159 W C 1.720 178.262 176.519 0.039 0.000 1.208 159 W CA 1.054 58.438 57.345 0.065 0.000 1.274 159 W CB -0.981 28.496 29.460 0.028 0.000 1.138 159 W HN 0.385 nan 8.180 nan 0.000 0.515 160 D N -0.982 119.553 120.400 0.225 0.000 2.144 160 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 160 D C 2.101 178.363 176.300 -0.064 0.000 0.984 160 D CA 1.194 55.215 54.000 0.036 0.000 0.834 160 D CB -0.757 40.001 40.800 -0.070 0.000 0.955 160 D HN 0.050 nan 8.370 nan 0.000 0.465 161 F N 1.292 121.251 119.950 0.015 0.000 2.186 161 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 161 F C 2.433 178.287 175.800 0.090 0.000 1.090 161 F CA 0.934 58.954 58.000 0.032 0.000 1.307 161 F CB -0.396 38.620 39.000 0.026 0.000 1.019 161 F HN -0.086 nan 8.300 nan 0.000 0.489 162 A N -0.394 122.607 122.820 0.301 0.000 1.898 162 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 162 A C 2.047 179.739 177.584 0.180 0.000 1.181 162 A CA 1.330 53.516 52.037 0.248 0.000 0.620 162 A CB -0.999 18.157 19.000 0.260 0.000 0.819 162 A HN 0.333 nan 8.150 nan 0.000 0.442 163 L N -0.478 120.787 121.223 0.070 0.000 2.201 163 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 163 L C 2.366 179.196 176.870 -0.068 0.000 1.105 163 L CA 1.912 56.670 54.840 -0.136 0.000 0.775 163 L CB -0.500 41.379 42.059 -0.300 0.000 0.913 163 L HN 0.304 nan 8.230 nan 0.000 0.440 164 A N -1.155 121.658 122.820 -0.011 0.000 2.123 164 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 164 A C 0.936 178.565 177.584 0.076 0.000 1.152 164 A CA 0.328 52.361 52.037 -0.007 0.000 0.728 164 A CB -0.392 18.564 19.000 -0.073 0.000 0.814 164 A HN 0.526 nan 8.150 nan 0.000 0.464 165 N N -0.259 118.524 118.700 0.138 0.000 2.397 165 N HA 0.111 4.851 4.740 -0.000 0.000 0.291 165 N C -1.305 174.307 175.510 0.169 0.000 1.065 165 N CA -0.340 52.811 53.050 0.168 0.000 0.884 165 N CB 1.538 40.142 38.487 0.194 0.000 1.551 165 N HN -0.050 nan 8.380 nan 0.000 0.487 166 D N 1.847 122.316 120.400 0.115 0.000 2.392 166 D HA -0.061 4.579 4.640 -0.000 0.000 0.228 166 D C 0.417 176.602 176.300 -0.193 0.000 1.003 166 D CA 1.019 54.990 54.000 -0.048 0.000 0.917 166 D CB 0.240 40.940 40.800 -0.166 0.000 0.890 166 D HN 0.584 nan 8.370 nan 0.000 0.532 167 Y N -0.230 120.113 120.300 0.073 0.000 2.467 167 Y HA 0.293 4.843 4.550 -0.000 0.000 0.250 167 Y C 0.933 176.887 175.900 0.090 0.000 1.155 167 Y CA -0.189 57.953 58.100 0.071 0.000 1.249 167 Y CB 0.761 39.259 38.460 0.064 0.000 1.146 167 Y HN -0.178 nan 8.280 nan 0.000 0.524 168 I N 0.562 121.267 120.570 0.225 0.000 2.336 168 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 168 I C -0.293 175.939 176.117 0.190 0.000 0.991 168 I CA -0.268 61.158 61.300 0.211 0.000 1.227 168 I CB 1.537 39.683 38.000 0.244 0.000 1.366 168 I HN -0.120 nan 8.210 nan 0.000 0.466 169 T N 4.204 118.866 114.554 0.180 0.000 2.807 169 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 169 T C -0.370 174.469 174.700 0.232 0.000 0.993 169 T CA -0.551 61.661 62.100 0.187 0.000 0.970 169 T CB 1.441 70.403 68.868 0.157 0.000 0.950 169 T HN 0.470 nan 8.240 nan 0.000 0.441 170 S N 3.141 119.013 115.700 0.286 0.000 2.605 170 S HA 0.460 4.930 4.470 -0.000 0.000 0.308 170 S C -0.609 174.234 174.600 0.405 0.000 1.113 170 S CA -0.952 57.465 58.200 0.361 0.000 1.049 170 S CB 0.955 64.433 63.200 0.463 0.000 1.001 170 S HN 0.506 nan 8.310 nan 0.000 0.480 171 K N 2.058 122.640 120.400 0.305 0.000 2.413 171 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 171 K C -1.172 175.384 176.600 -0.072 0.000 0.946 171 K CA -0.704 55.679 56.287 0.160 0.000 0.823 171 K CB 2.006 34.511 32.500 0.008 0.000 1.109 171 K HN 0.306 nan 8.250 nan 0.000 0.427 172 V N 5.505 125.328 119.914 -0.152 0.000 2.368 172 V HA 0.311 4.431 4.120 -0.000 0.000 0.266 172 V C -0.090 175.586 176.094 -0.697 0.000 1.045 172 V CA -0.481 61.522 62.300 -0.495 0.000 0.899 172 V CB 0.324 31.728 31.823 -0.700 0.000 1.006 172 V HN 0.628 nan 8.190 nan 0.000 0.470 173 I N 4.087 124.270 120.570 -0.645 0.000 2.362 173 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 173 I C 0.170 176.084 176.117 -0.339 0.000 0.994 173 I CA -0.475 60.483 61.300 -0.570 0.000 1.158 173 I CB 1.647 39.193 38.000 -0.758 0.000 1.315 173 I HN 0.523 nan 8.210 nan 0.000 0.451 174 D N 5.623 125.891 120.400 -0.220 0.000 2.382 174 D HA 0.097 4.737 4.640 -0.000 0.000 0.259 174 D C 0.929 177.260 176.300 0.051 0.000 1.224 174 D CA 0.105 54.084 54.000 -0.036 0.000 0.894 174 D CB 1.687 42.514 40.800 0.045 0.000 1.127 174 D HN 0.742 nan 8.370 nan 0.000 0.487 175 A N 3.453 126.347 122.820 0.124 0.000 2.015 175 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 175 A C 2.252 179.881 177.584 0.075 0.000 1.163 175 A CA 1.023 53.156 52.037 0.160 0.000 0.646 175 A CB -0.035 19.048 19.000 0.138 0.000 0.806 175 A HN 0.594 nan 8.150 nan 0.000 0.448 176 S N -0.130 115.605 115.700 0.058 0.000 2.368 176 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 176 S C 1.713 176.336 174.600 0.038 0.000 1.029 176 S CA 1.425 59.650 58.200 0.041 0.000 0.988 176 S CB -0.221 63.003 63.200 0.040 0.000 0.838 176 S HN 0.731 nan 8.310 nan 0.000 0.462 177 E N 1.039 121.265 120.200 0.044 0.000 2.299 177 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 177 E C 0.069 176.688 176.600 0.033 0.000 0.998 177 E CA 0.369 56.791 56.400 0.038 0.000 0.851 177 E CB 0.092 29.819 29.700 0.045 0.000 0.795 177 E HN 0.361 nan 8.360 nan 0.000 0.492 178 N N 1.176 119.901 118.700 0.042 0.000 2.660 178 N HA 0.084 4.824 4.740 -0.000 0.000 0.316 178 N C 0.189 175.733 175.510 0.058 0.000 1.774 178 N CA 0.034 53.111 53.050 0.044 0.000 0.946 178 N CB 1.017 39.526 38.487 0.036 0.000 1.322 178 N HN 0.142 nan 8.380 nan 0.000 0.492 179 Q N 0.624 120.445 119.800 0.034 0.000 2.152 179 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 179 Q C 1.555 177.562 176.000 0.012 0.000 0.985 179 Q CA 1.745 57.557 55.803 0.016 0.000 0.863 179 Q CB 0.074 28.818 28.738 0.009 0.000 0.904 179 Q HN 0.527 nan 8.270 nan 0.000 0.422 180 D N 0.764 121.179 120.400 0.025 0.000 2.104 180 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 180 D C 1.881 178.215 176.300 0.057 0.000 0.994 180 D CA 1.081 55.099 54.000 0.030 0.000 0.830 180 D CB -0.541 40.279 40.800 0.033 0.000 0.959 180 D HN 0.288 nan 8.370 nan 0.000 0.452 181 L N 0.605 121.886 121.223 0.097 0.000 2.046 181 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 181 L C 2.928 179.867 176.870 0.115 0.000 1.077 181 L CA 1.167 56.132 54.840 0.207 0.000 0.747 181 L CB -0.449 41.754 42.059 0.240 0.000 0.896 181 L HN 0.091 nan 8.230 nan 0.000 0.432 182 A N -0.031 122.754 122.820 -0.059 0.000 1.865 182 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 182 A C 2.093 179.566 177.584 -0.185 0.000 1.191 182 A CA 1.960 53.804 52.037 -0.322 0.000 0.623 182 A CB -0.580 18.318 19.000 -0.170 0.000 0.826 182 A HN 0.439 nan 8.150 nan 0.000 0.444 183 E N -0.961 119.189 120.200 -0.083 0.000 2.085 183 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 183 E C 2.267 178.816 176.600 -0.084 0.000 0.994 183 E CA 1.317 57.675 56.400 -0.070 0.000 0.801 183 E CB -0.173 29.500 29.700 -0.045 0.000 0.743 183 E HN 0.771 nan 8.360 nan 0.000 0.453 184 Q N -0.434 119.330 119.800 -0.061 0.000 2.234 184 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 184 Q C 0.489 176.229 176.000 -0.434 0.000 0.980 184 Q CA 1.167 56.862 55.803 -0.181 0.000 0.869 184 Q CB 0.102 28.796 28.738 -0.073 0.000 0.912 184 Q HN 0.239 nan 8.270 nan 0.000 0.436 185 F N -0.038 119.841 119.950 -0.117 0.000 2.791 185 F HA 0.242 4.769 4.527 0.000 0.000 0.308 185 F C 0.173 175.868 175.800 -0.176 0.000 1.138 185 F CA -0.316 57.607 58.000 -0.128 0.000 1.294 185 F CB 0.340 39.268 39.000 -0.120 0.000 0.975 185 F HN 0.039 nan 8.300 nan 0.000 0.512 186 Q N 1.078 120.835 119.800 -0.072 0.000 2.434 186 Q HA -0.191 4.149 4.340 -0.000 0.000 0.299 186 Q C -0.938 175.008 176.000 -0.090 0.000 1.286 186 Q CA -0.087 55.671 55.803 -0.074 0.000 0.872 186 Q CB -0.882 27.824 28.738 -0.054 0.000 1.193 186 Q HN 0.173 nan 8.270 nan 0.000 0.466 187 V N 1.038 120.853 119.914 -0.165 0.000 2.439 187 V HA 0.087 4.207 4.120 -0.000 0.000 0.271 187 V C 0.980 177.009 176.094 -0.107 0.000 1.040 187 V CA 0.445 62.627 62.300 -0.198 0.000 1.002 187 V CB 1.235 32.801 31.823 -0.428 0.000 1.000 187 V HN 0.348 nan 8.190 nan 0.000 0.477 188 V N 3.990 123.868 119.914 -0.060 0.000 3.668 188 V HA 0.413 4.533 4.120 -0.000 0.000 0.199 188 V C 1.270 177.360 176.094 -0.008 0.000 1.241 188 V CA 0.733 63.014 62.300 -0.030 0.000 1.308 188 V CB -0.163 31.648 31.823 -0.021 0.000 1.411 188 V HN 0.830 nan 8.190 nan 0.000 0.535 189 G N 1.372 110.173 108.800 0.002 0.000 2.415 189 G HA2 0.525 4.485 3.960 -0.000 0.000 0.269 189 G HA3 0.525 4.485 3.960 -0.000 0.000 0.269 189 G C -0.691 174.229 174.900 0.033 0.000 1.209 189 G CA 0.270 45.385 45.100 0.025 0.000 0.835 189 G HN 0.584 nan 8.290 nan 0.000 0.534 190 V N 0.011 119.959 119.914 0.057 0.000 2.960 190 V HA 0.809 4.929 4.120 -0.000 0.000 0.315 190 V C -2.315 173.840 176.094 0.102 0.000 1.087 190 V CA -2.580 59.764 62.300 0.073 0.000 0.982 190 V CB 2.149 34.019 31.823 0.078 0.000 1.039 190 V HN 0.677 nan 8.190 nan 0.000 0.437 191 P HA 0.339 nan 4.420 nan 0.000 0.275 191 P C -1.286 176.036 177.300 0.037 0.000 1.228 191 P CA -0.322 62.825 63.100 0.077 0.000 0.786 191 P CB 1.364 33.113 31.700 0.080 0.000 0.927 192 K N 2.678 123.107 120.400 0.048 0.000 2.413 192 K HA 0.471 4.791 4.320 -0.000 0.000 0.257 192 K C -1.004 175.554 176.600 -0.070 0.000 0.946 192 K CA -0.814 55.460 56.287 -0.022 0.000 0.823 192 K CB 0.610 33.121 32.500 0.018 0.000 1.109 192 K HN 0.250 nan 8.250 nan 0.000 0.427 193 I N 4.111 124.412 120.570 -0.448 0.000 2.359 193 I HA 0.262 4.432 4.170 -0.000 0.000 0.294 193 I C -0.717 175.022 176.117 -0.630 0.000 0.987 193 I CA -0.628 60.260 61.300 -0.686 0.000 1.225 193 I CB 1.807 38.893 38.000 -1.522 0.000 1.366 193 I HN 0.231 nan 8.210 nan 0.000 0.466 194 V N 7.157 126.867 119.914 -0.340 0.000 2.531 194 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 194 V C -0.071 175.795 176.094 -0.380 0.000 1.034 194 V CA -0.577 61.540 62.300 -0.304 0.000 0.865 194 V CB 1.777 33.447 31.823 -0.255 0.000 0.995 194 V HN 0.461 nan 8.190 nan 0.000 0.424 195 I N 3.542 123.930 120.570 -0.304 0.000 2.412 195 I HA 0.408 4.578 4.170 -0.000 0.000 0.296 195 I C 0.753 176.700 176.117 -0.285 0.000 0.987 195 I CA -0.563 60.583 61.300 -0.258 0.000 1.180 195 I CB 1.346 39.290 38.000 -0.094 0.000 1.340 195 I HN 0.760 nan 8.210 nan 0.000 0.455 196 N N 5.606 124.105 118.700 -0.334 0.000 2.699 196 N HA -0.217 4.523 4.740 -0.000 0.000 0.256 196 N C -0.431 174.894 175.510 -0.308 0.000 0.993 196 N CA 0.477 53.358 53.050 -0.281 0.000 0.759 196 N CB -0.666 37.749 38.487 -0.120 0.000 0.906 196 N HN 0.648 nan 8.380 nan 0.000 0.541 197 K N -2.269 117.758 120.400 -0.622 0.000 3.016 197 K HA -0.282 4.038 4.320 -0.000 0.000 0.262 197 K C 0.931 177.597 176.600 0.110 0.000 1.043 197 K CA 0.792 56.811 56.287 -0.447 0.000 0.761 197 K CB -1.679 30.719 32.500 -0.171 0.000 1.230 197 K HN 0.836 nan 8.250 nan 0.000 0.485 198 G N -1.817 107.008 108.800 0.041 0.000 2.318 198 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.172 198 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.172 198 G C 0.695 175.628 174.900 0.055 0.000 1.002 198 G CA -0.114 45.101 45.100 0.192 0.000 0.697 198 G HN 0.089 nan 8.290 nan 0.000 0.483 199 V N 0.468 120.379 119.914 -0.005 0.000 2.392 199 V HA 0.322 4.442 4.120 -0.000 0.000 0.249 199 V C 1.585 177.685 176.094 0.009 0.000 1.059 199 V CA 2.768 65.066 62.300 -0.004 0.000 1.051 199 V CB -0.321 31.491 31.823 -0.020 0.000 0.658 199 V HN 1.622 nan 8.190 nan 0.000 0.455 200 A N -1.021 121.797 122.820 -0.004 0.000 2.606 200 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 200 A C -1.031 176.527 177.584 -0.042 0.000 1.082 200 A CA -0.672 51.373 52.037 0.014 0.000 0.685 200 A CB 1.654 20.692 19.000 0.064 0.000 1.284 200 A HN 0.321 nan 8.150 nan 0.000 0.408 201 E N -0.572 119.600 120.200 -0.048 0.000 2.412 201 E HA 0.686 5.036 4.350 -0.000 0.000 0.279 201 E C -1.647 174.866 176.600 -0.145 0.000 0.984 201 E CA -0.549 55.746 56.400 -0.176 0.000 0.788 201 E CB 2.393 32.041 29.700 -0.088 0.000 1.277 201 E HN 0.845 nan 8.360 nan 0.000 0.455 202 F N -1.927 117.798 119.950 -0.375 0.000 2.678 202 F HA 0.678 5.205 4.527 -0.000 0.000 0.308 202 F C -1.582 174.085 175.800 -0.222 0.000 1.118 202 F CA -1.160 56.602 58.000 -0.397 0.000 0.959 202 F CB 0.595 39.085 39.000 -0.850 0.000 1.305 202 F HN 0.204 nan 8.300 nan 0.000 0.443 203 V N 1.939 121.875 119.914 0.037 0.000 2.547 203 V HA 0.897 5.017 4.120 -0.000 0.000 0.299 203 V C 0.514 176.655 176.094 0.079 0.000 1.040 203 V CA 0.137 62.444 62.300 0.012 0.000 0.913 203 V CB 0.830 32.662 31.823 0.015 0.000 0.992 203 V HN 1.596 nan 8.190 nan 0.000 0.449 204 G N 3.264 112.101 108.800 0.061 0.000 2.795 204 G HA2 0.258 4.218 3.960 -0.000 0.000 0.664 204 G HA3 0.258 4.218 3.960 -0.000 0.000 0.664 204 G C -0.027 174.948 174.900 0.124 0.000 1.381 204 G CA -0.332 44.810 45.100 0.070 0.000 0.853 204 G HN 1.663 nan 8.290 nan 0.000 0.545 205 A N 0.532 123.393 122.820 0.069 0.000 2.483 205 A HA 0.586 4.906 4.320 -0.000 0.000 0.238 205 A C 0.512 178.188 177.584 0.152 0.000 1.070 205 A CA 0.661 52.779 52.037 0.135 0.000 0.770 205 A CB 0.368 19.406 19.000 0.063 0.000 1.008 205 A HN 0.848 nan 8.150 nan 0.000 0.497 206 Q N 0.719 120.683 119.800 0.274 0.000 2.394 206 Q HA 0.463 4.803 4.340 -0.000 0.000 0.273 206 Q C -2.712 173.422 176.000 0.223 0.000 1.089 206 Q CA -1.956 53.996 55.803 0.249 0.000 0.812 206 Q CB 1.202 30.134 28.738 0.323 0.000 1.353 206 Q HN 0.457 nan 8.270 nan 0.000 0.438 207 P HA 0.004 nan 4.420 nan 0.000 0.268 207 P C 0.725 178.129 177.300 0.173 0.000 1.204 207 P CA 0.114 63.284 63.100 0.117 0.000 0.768 207 P CB 0.769 32.507 31.700 0.063 0.000 0.842 208 E N 3.361 123.667 120.200 0.176 0.000 2.136 208 E HA -0.415 3.935 4.350 -0.000 0.000 0.208 208 E C 1.492 178.250 176.600 0.263 0.000 1.035 208 E CA 1.685 58.228 56.400 0.238 0.000 0.838 208 E CB -0.201 29.578 29.700 0.133 0.000 0.748 208 E HN 0.455 nan 8.360 nan 0.000 0.459 209 N N -0.687 118.100 118.700 0.144 0.000 2.309 209 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 209 N C 1.665 177.194 175.510 0.032 0.000 1.018 209 N CA 0.883 53.990 53.050 0.095 0.000 0.876 209 N CB -0.008 38.503 38.487 0.040 0.000 0.972 209 N HN 0.246 nan 8.380 nan 0.000 0.434 210 A N 0.265 123.091 122.820 0.010 0.000 1.898 210 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 210 A C 1.858 179.328 177.584 -0.189 0.000 1.183 210 A CA 0.457 52.400 52.037 -0.157 0.000 0.622 210 A CB -0.785 18.143 19.000 -0.120 0.000 0.824 210 A HN 0.358 nan 8.150 nan 0.000 0.444 211 F N 0.306 120.196 119.950 -0.100 0.000 2.134 211 F HA -0.138 4.389 4.527 0.000 0.000 0.299 211 F C 1.908 177.545 175.800 -0.272 0.000 1.097 211 F CA 1.520 59.450 58.000 -0.118 0.000 1.264 211 F CB -0.328 38.703 39.000 0.051 0.000 1.001 211 F HN 0.230 nan 8.300 nan 0.000 0.479 212 L N 0.517 121.831 121.223 0.151 0.000 2.012 212 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 212 L C 2.497 179.346 176.870 -0.035 0.000 1.073 212 L CA 2.344 57.229 54.840 0.075 0.000 0.748 212 L CB -1.655 40.559 42.059 0.260 0.000 0.891 212 L HN 0.177 nan 8.230 nan 0.000 0.431 213 G N -1.481 107.247 108.800 -0.119 0.000 2.505 213 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 213 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 213 G C 1.482 176.216 174.900 -0.277 0.000 1.145 213 G CA 1.424 46.383 45.100 -0.234 0.000 0.761 213 G HN 0.556 nan 8.290 nan 0.000 0.571 214 Y N 0.388 120.536 120.300 -0.253 0.000 2.163 214 Y HA -0.020 4.530 4.550 -0.000 0.000 0.288 214 Y C 2.860 178.689 175.900 -0.118 0.000 1.136 214 Y CA 0.847 58.790 58.100 -0.262 0.000 1.147 214 Y CB -0.166 37.960 38.460 -0.557 0.000 0.987 214 Y HN 0.112 nan 8.280 nan 0.000 0.509 215 I N -0.685 119.909 120.570 0.040 0.000 2.163 215 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 215 I C 2.115 178.287 176.117 0.091 0.000 1.085 215 I CA 1.152 62.484 61.300 0.053 0.000 1.347 215 I CB -0.329 37.659 38.000 -0.020 0.000 1.044 215 I HN 0.296 nan 8.210 nan 0.000 0.408 216 M N 0.313 119.950 119.600 0.062 0.000 2.229 216 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 216 M C 2.538 178.907 176.300 0.115 0.000 1.063 216 M CA 1.735 57.099 55.300 0.107 0.000 1.114 216 M CB -1.511 31.123 32.600 0.056 0.000 1.387 216 M HN 0.299 nan 8.290 nan 0.000 0.420 217 A N -0.168 122.682 122.820 0.050 0.000 1.898 217 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 217 A C 2.474 180.089 177.584 0.052 0.000 1.181 217 A CA 1.523 53.580 52.037 0.033 0.000 0.620 217 A CB -0.907 18.097 19.000 0.006 0.000 0.819 217 A HN 0.270 nan 8.150 nan 0.000 0.442 218 V N -1.216 118.746 119.914 0.080 0.000 2.343 218 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 218 V C 2.374 178.506 176.094 0.063 0.000 1.051 218 V CA 2.153 64.493 62.300 0.067 0.000 1.036 218 V CB -0.996 30.874 31.823 0.078 0.000 0.654 218 V HN 0.731 nan 8.190 nan 0.000 0.451 219 Y N 1.127 121.429 120.300 0.003 0.000 2.181 219 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 219 Y C 2.601 178.492 175.900 -0.014 0.000 1.146 219 Y CA 2.237 60.334 58.100 -0.006 0.000 1.164 219 Y CB -0.248 38.210 38.460 -0.003 0.000 0.982 219 Y HN 0.356 nan 8.280 nan 0.000 0.515 220 E N 0.215 120.334 120.200 -0.134 0.000 2.110 220 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 220 E C 2.262 178.733 176.600 -0.215 0.000 0.988 220 E CA 1.452 57.725 56.400 -0.211 0.000 0.804 220 E CB -0.167 29.510 29.700 -0.039 0.000 0.745 220 E HN 0.510 nan 8.360 nan 0.000 0.458 221 K N 0.356 120.674 120.400 -0.135 0.000 2.057 221 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 221 K C 2.205 178.721 176.600 -0.139 0.000 1.050 221 K CA 0.923 57.147 56.287 -0.105 0.000 0.935 221 K CB -0.054 32.413 32.500 -0.054 0.000 0.715 221 K HN 0.147 nan 8.250 nan 0.000 0.439 222 L N 1.136 122.259 121.223 -0.168 0.000 2.083 222 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 222 L C 2.730 179.459 176.870 -0.234 0.000 1.083 222 L CA 1.363 56.106 54.840 -0.161 0.000 0.752 222 L CB -0.454 41.532 42.059 -0.123 0.000 0.899 222 L HN 0.267 nan 8.230 nan 0.000 0.433 223 K N 0.619 120.764 120.400 -0.426 0.000 1.991 223 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 223 K C 2.361 178.832 176.600 -0.214 0.000 1.049 223 K CA 1.722 57.758 56.287 -0.417 0.000 0.932 223 K CB -0.112 32.011 32.500 -0.629 0.000 0.717 223 K HN 0.081 nan 8.250 nan 0.000 0.441 224 R N 0.832 121.224 120.500 -0.179 0.000 2.120 224 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 224 R C 1.806 178.056 176.300 -0.082 0.000 1.123 224 R CA 1.829 57.865 56.100 -0.107 0.000 0.975 224 R CB -0.000 30.248 30.300 -0.085 0.000 0.866 224 R HN 0.350 nan 8.270 nan 0.000 0.446 225 E N 0.074 120.223 120.200 -0.086 0.000 2.150 225 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 225 E C 1.800 178.368 176.600 -0.053 0.000 0.985 225 E CA 0.997 57.361 56.400 -0.060 0.000 0.814 225 E CB 0.025 29.692 29.700 -0.055 0.000 0.752 225 E HN 0.294 nan 8.360 nan 0.000 0.466 226 K N 1.062 121.421 120.400 -0.069 0.000 2.155 226 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 226 K C 1.637 178.212 176.600 -0.043 0.000 1.052 226 K CA 0.995 57.251 56.287 -0.052 0.000 0.948 226 K CB 0.244 32.706 32.500 -0.064 0.000 0.728 226 K HN 0.092 nan 8.250 nan 0.000 0.448 227 E N 0.424 120.594 120.200 -0.051 0.000 2.014 227 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 227 E C 2.130 178.712 176.600 -0.029 0.000 0.980 227 E CA 0.813 57.190 56.400 -0.038 0.000 0.807 227 E CB -0.072 29.602 29.700 -0.044 0.000 0.770 227 E HN 0.294 nan 8.360 nan 0.000 0.451 228 Q N 0.509 120.290 119.800 -0.032 0.000 2.217 228 Q HA -0.142 4.198 4.340 -0.000 0.000 0.209 228 Q C 1.108 177.096 176.000 -0.020 0.000 0.988 228 Q CA 1.155 56.943 55.803 -0.025 0.000 0.878 228 Q CB -0.241 28.480 28.738 -0.027 0.000 0.909 228 Q HN 0.144 nan 8.270 nan 0.000 0.424 229 A N 0.812 123.619 122.820 -0.021 0.000 3.029 229 A HA 0.361 4.681 4.320 -0.000 0.000 0.251 229 A C -0.218 177.359 177.584 -0.012 0.000 1.749 229 A CA 0.273 52.301 52.037 -0.015 0.000 1.386 229 A CB -0.535 18.456 19.000 -0.015 0.000 1.043 229 A HN 0.192 nan 8.150 nan 0.000 0.638 230 L N 0.000 121.216 121.223 -0.011 0.000 2.949 230 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 230 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 230 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502