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 3g5i_1_D DATA FIRST_RESID 0 DATA SEQUENCE GSALPILLDC DPGHDDAIAI VLALASPELD VKAITSSAGN QTPEKTLRNV DATA SEQUENCE LRMLTLLNRT DIPVAGGAVK PLMRELIXXX XXXXXSGLDG PALPEPTFAP DATA SEQUENCE QNCTAVELMA KTLRESAEPV TIVSTGPQTN VALLLNSHPE LHSKIARIVI DATA SEQUENCE MGGAMGLGNW TPAAEFNIYV DPEAAEIVFQ SGIPVVMAGL DVTHKAQIHV DATA SEQUENCE EDTERFRAIG NPVSTIVAEL LDFFLEYHKD EKWGFVGAPL HDPCTIAWLL DATA SEQUENCE KPELFTSVER WVGVETQGKY TQGMTVVDYY YLTGNKPNAT VMVDVDRQGF DATA SEQUENCE VDLLADRLKF YA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.893 174.900 -0.012 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 1 S N 0.481 116.173 115.700 -0.012 0.000 2.685 1 S HA 0.586 5.056 4.470 0.000 0.000 0.240 1 S C 1.525 176.114 174.600 -0.017 0.000 0.967 1 S CA 0.500 58.691 58.200 -0.014 0.000 1.009 1 S CB -0.528 62.664 63.200 -0.013 0.000 0.776 1 S HN 1.133 nan 8.310 nan 0.000 0.467 2 A N 0.976 123.785 122.820 -0.019 0.000 2.536 2 A HA 0.298 4.618 4.320 0.000 0.000 0.234 2 A C 0.100 177.670 177.584 -0.023 0.000 1.076 2 A CA -0.168 51.855 52.037 -0.023 0.000 0.769 2 A CB 0.001 18.986 19.000 -0.025 0.000 1.020 2 A HN 0.606 nan 8.150 nan 0.000 0.508 3 L N 3.648 124.855 121.223 -0.027 0.000 2.369 3 L HA 0.350 4.690 4.340 0.000 0.000 0.279 3 L C -1.927 174.931 176.870 -0.021 0.000 1.108 3 L CA -1.449 53.377 54.840 -0.023 0.000 0.852 3 L CB 0.739 42.783 42.059 -0.026 0.000 1.169 3 L HN 0.437 nan 8.230 nan 0.000 0.452 4 P HA 0.203 nan 4.420 nan 0.000 0.276 4 P C -0.960 176.329 177.300 -0.017 0.000 1.243 4 P CA -0.032 63.057 63.100 -0.018 0.000 0.768 4 P CB 0.676 32.366 31.700 -0.016 0.000 0.856 5 I N 1.167 121.725 120.570 -0.019 0.000 2.730 5 I HA 0.529 4.699 4.170 0.000 0.000 0.298 5 I C -1.540 174.564 176.117 -0.021 0.000 1.089 5 I CA -1.738 59.551 61.300 -0.018 0.000 1.041 5 I CB 2.278 40.270 38.000 -0.014 0.000 1.235 5 I HN 0.073 nan 8.210 nan 0.000 0.423 6 L N 5.798 127.006 121.223 -0.025 0.000 2.296 6 L HA 0.496 4.836 4.340 0.000 0.000 0.286 6 L C -0.876 175.978 176.870 -0.027 0.000 1.023 6 L CA -0.796 54.028 54.840 -0.026 0.000 0.812 6 L CB 1.773 43.812 42.059 -0.034 0.000 1.223 6 L HN 0.533 nan 8.230 nan 0.000 0.421 7 L N 3.658 124.868 121.223 -0.022 0.000 2.287 7 L HA 0.479 4.819 4.340 0.000 0.000 0.287 7 L C -0.930 175.926 176.870 -0.024 0.000 1.022 7 L CA 0.049 54.876 54.840 -0.023 0.000 0.814 7 L CB 1.566 43.615 42.059 -0.017 0.000 1.217 7 L HN 0.478 nan 8.230 nan 0.000 0.420 8 D N 4.343 124.724 120.400 -0.032 0.000 2.492 8 D HA 0.668 5.308 4.640 0.000 0.000 0.248 8 D C -1.044 175.236 176.300 -0.033 0.000 1.101 8 D CA -0.154 53.826 54.000 -0.033 0.000 0.840 8 D CB 1.063 41.837 40.800 -0.043 0.000 1.209 8 D HN 0.848 nan 8.370 nan 0.000 0.524 9 C N 2.371 121.655 119.300 -0.028 0.000 3.321 9 C HA 0.779 5.239 4.460 0.000 0.000 0.329 9 C C -1.630 173.347 174.990 -0.022 0.000 1.394 9 C CA -0.867 58.136 59.018 -0.025 0.000 1.291 9 C CB 1.739 29.465 27.740 -0.023 0.000 1.606 9 C HN 0.647 nan 8.230 nan 0.000 0.463 10 D N -0.866 119.523 120.400 -0.017 0.000 2.739 10 D HA 0.357 4.997 4.640 0.000 0.000 0.335 10 D C -3.000 173.289 176.300 -0.019 0.000 1.216 10 D CA -1.243 52.750 54.000 -0.012 0.000 0.808 10 D CB 0.207 41.013 40.800 0.009 0.000 1.121 10 D HN 0.397 nan 8.370 nan 0.000 0.499 11 P HA 0.372 nan 4.420 nan 0.000 0.267 11 P C 0.701 177.967 177.300 -0.056 0.000 1.205 11 P CA 0.821 63.892 63.100 -0.048 0.000 0.765 11 P CB 0.747 32.410 31.700 -0.062 0.000 0.828 12 G N 2.817 111.589 108.800 -0.046 0.000 3.402 12 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 12 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 12 G C 0.357 175.252 174.900 -0.009 0.000 0.983 12 G CA -0.572 44.525 45.100 -0.004 0.000 0.821 12 G HN 0.543 nan 8.290 nan 0.000 0.500 13 H N 1.422 120.413 119.070 -0.132 0.000 2.352 13 H HA -0.087 4.469 4.556 0.000 0.000 0.299 13 H C 2.450 177.700 175.328 -0.129 0.000 1.097 13 H CA 2.205 58.177 56.048 -0.126 0.000 1.311 13 H CB 0.149 29.835 29.762 -0.126 0.000 1.377 13 H HN 0.726 nan 8.280 nan 0.000 0.504 14 D N 0.490 120.873 120.400 -0.029 0.000 2.149 14 D HA -0.123 4.517 4.640 0.000 0.000 0.201 14 D C 1.138 177.430 176.300 -0.013 0.000 0.972 14 D CA 1.131 55.110 54.000 -0.035 0.000 0.835 14 D CB -0.569 40.203 40.800 -0.045 0.000 0.966 14 D HN 0.380 nan 8.370 nan 0.000 0.476 15 D N 1.568 121.956 120.400 -0.020 0.000 2.123 15 D HA -0.092 4.548 4.640 0.000 0.000 0.196 15 D C 2.243 178.524 176.300 -0.031 0.000 0.992 15 D CA 2.201 56.188 54.000 -0.021 0.000 0.833 15 D CB -0.245 40.539 40.800 -0.027 0.000 0.954 15 D HN 0.343 nan 8.370 nan 0.000 0.455 16 A N 0.488 123.280 122.820 -0.047 0.000 1.908 16 A HA -0.189 4.131 4.320 0.000 0.000 0.218 16 A C 2.201 179.748 177.584 -0.062 0.000 1.181 16 A CA 1.181 53.179 52.037 -0.065 0.000 0.627 16 A CB -0.802 18.139 19.000 -0.099 0.000 0.818 16 A HN 0.225 nan 8.150 nan 0.000 0.445 17 I N -0.525 120.015 120.570 -0.050 0.000 2.439 17 I HA -0.190 3.980 4.170 0.000 0.000 0.251 17 I C 2.870 178.959 176.117 -0.048 0.000 1.139 17 I CA 0.783 62.046 61.300 -0.062 0.000 1.438 17 I CB -0.230 37.740 38.000 -0.050 0.000 1.085 17 I HN 0.347 nan 8.210 nan 0.000 0.427 18 A N 1.072 123.880 122.820 -0.020 0.000 1.933 18 A HA -0.157 4.163 4.320 0.000 0.000 0.218 18 A C 2.278 179.851 177.584 -0.020 0.000 1.175 18 A CA 1.419 53.453 52.037 -0.005 0.000 0.628 18 A CB -0.709 18.297 19.000 0.012 0.000 0.814 18 A HN 0.372 nan 8.150 nan 0.000 0.444 19 I N -0.667 119.886 120.570 -0.029 0.000 2.202 19 I HA -0.201 3.969 4.170 0.000 0.000 0.242 19 I C 2.356 178.455 176.117 -0.030 0.000 1.091 19 I CA 1.028 62.311 61.300 -0.028 0.000 1.368 19 I CB -0.396 37.587 38.000 -0.028 0.000 1.058 19 I HN 0.143 nan 8.210 nan 0.000 0.410 20 V N 0.868 120.752 119.914 -0.050 0.000 2.282 20 V HA -0.305 3.815 4.120 0.000 0.000 0.249 20 V C 2.439 178.549 176.094 0.026 0.000 1.057 20 V CA 1.936 64.211 62.300 -0.042 0.000 1.032 20 V CB -0.586 31.162 31.823 -0.126 0.000 0.645 20 V HN 0.366 nan 8.190 nan 0.000 0.447 21 L N 0.668 121.872 121.223 -0.031 0.000 2.017 21 L HA -0.082 4.258 4.340 0.000 0.000 0.208 21 L C 2.445 179.268 176.870 -0.079 0.000 1.073 21 L CA 2.416 57.223 54.840 -0.055 0.000 0.745 21 L CB -1.048 40.977 42.059 -0.058 0.000 0.894 21 L HN 0.231 nan 8.230 nan 0.000 0.432 22 A N -0.875 121.909 122.820 -0.060 0.000 1.902 22 A HA -0.153 4.167 4.320 0.000 0.000 0.217 22 A C 2.005 179.510 177.584 -0.132 0.000 1.181 22 A CA 1.858 53.849 52.037 -0.076 0.000 0.623 22 A CB -0.811 18.163 19.000 -0.044 0.000 0.818 22 A HN 0.418 nan 8.150 nan 0.000 0.443 23 L N -0.840 120.315 121.223 -0.114 0.000 2.478 23 L HA 0.112 4.452 4.340 0.000 0.000 0.223 23 L C 2.341 178.874 176.870 -0.562 0.000 1.140 23 L CA 1.226 55.962 54.840 -0.173 0.000 0.842 23 L CB -0.643 41.412 42.059 -0.007 0.000 0.953 23 L HN 0.383 nan 8.230 nan 0.000 0.452 24 A N -2.173 120.265 122.820 -0.636 0.000 2.345 24 A HA 0.290 4.610 4.320 0.000 0.000 0.225 24 A C 0.798 177.886 177.584 -0.827 0.000 1.243 24 A CA 0.033 51.281 52.037 -1.315 0.000 0.875 24 A CB -0.156 18.439 19.000 -0.676 0.000 0.929 24 A HN 0.197 nan 8.150 nan 0.000 0.502 25 S N 1.128 116.532 115.700 -0.494 0.000 2.667 25 S HA 0.400 4.870 4.470 0.000 0.000 0.304 25 S C -2.404 172.084 174.600 -0.187 0.000 1.135 25 S CA -0.868 57.178 58.200 -0.256 0.000 1.125 25 S CB 1.507 64.613 63.200 -0.157 0.000 0.996 25 S HN 0.171 nan 8.310 nan 0.000 0.474 26 P HA 0.023 nan 4.420 nan 0.000 0.233 26 P C 0.611 177.882 177.300 -0.048 0.000 1.167 26 P CA 0.507 63.570 63.100 -0.061 0.000 0.770 26 P CB 0.124 31.824 31.700 0.001 0.000 0.837 27 E N -0.474 119.693 120.200 -0.054 0.000 2.333 27 E HA -0.063 4.287 4.350 0.000 0.000 0.198 27 E C 0.387 176.958 176.600 -0.048 0.000 1.007 27 E CA 0.692 57.064 56.400 -0.047 0.000 0.845 27 E CB -0.423 29.247 29.700 -0.050 0.000 0.766 27 E HN 0.313 nan 8.360 nan 0.000 0.507 28 L N 0.845 122.033 121.223 -0.058 0.000 2.322 28 L HA 0.386 4.726 4.340 0.000 0.000 0.281 28 L C -0.616 176.224 176.870 -0.049 0.000 1.014 28 L CA -0.993 53.816 54.840 -0.051 0.000 0.815 28 L CB 1.528 43.554 42.059 -0.054 0.000 1.247 28 L HN -0.182 nan 8.230 nan 0.000 0.421 29 D N 2.546 122.924 120.400 -0.036 0.000 2.460 29 D HA 0.264 4.904 4.640 0.000 0.000 0.232 29 D C -0.721 175.563 176.300 -0.027 0.000 1.079 29 D CA -0.330 53.652 54.000 -0.030 0.000 0.864 29 D CB 1.602 42.388 40.800 -0.023 0.000 1.048 29 D HN 0.077 nan 8.370 nan 0.000 0.523 30 V N 6.276 126.172 119.914 -0.030 0.000 2.415 30 V HA 0.069 4.189 4.120 0.000 0.000 0.267 30 V C 1.495 177.579 176.094 -0.017 0.000 1.042 30 V CA -0.149 62.137 62.300 -0.024 0.000 1.000 30 V CB 1.017 32.826 31.823 -0.024 0.000 1.015 30 V HN 0.445 nan 8.190 nan 0.000 0.478 31 K N 3.578 123.968 120.400 -0.016 0.000 2.137 31 K HA 0.324 4.644 4.320 0.000 0.000 0.202 31 K C 0.585 177.181 176.600 -0.007 0.000 1.052 31 K CA 1.048 57.327 56.287 -0.013 0.000 0.961 31 K CB 0.246 32.736 32.500 -0.017 0.000 0.741 31 K HN 0.759 nan 8.250 nan 0.000 0.452 32 A N 0.378 123.195 122.820 -0.005 0.000 2.608 32 A HA 0.653 4.973 4.320 0.000 0.000 0.292 32 A C -1.390 176.198 177.584 0.006 0.000 1.066 32 A CA -0.758 51.283 52.037 0.006 0.000 0.676 32 A CB 1.016 20.017 19.000 0.002 0.000 1.277 32 A HN 0.049 nan 8.150 nan 0.000 0.413 33 I N 1.692 122.274 120.570 0.020 0.000 2.433 33 I HA 0.577 4.747 4.170 0.000 0.000 0.292 33 I C 0.187 176.309 176.117 0.009 0.000 1.001 33 I CA -0.515 60.793 61.300 0.013 0.000 1.119 33 I CB 2.345 40.358 38.000 0.023 0.000 1.289 33 I HN 0.802 nan 8.210 nan 0.000 0.438 34 T N 1.072 115.622 114.554 -0.006 0.000 2.924 34 T HA 0.631 4.981 4.350 0.000 0.000 0.291 34 T C -0.270 174.419 174.700 -0.019 0.000 1.045 34 T CA -0.852 61.241 62.100 -0.013 0.000 1.015 34 T CB 1.831 70.689 68.868 -0.017 0.000 1.103 34 T HN 0.570 nan 8.240 nan 0.000 0.496 35 S N 0.900 116.586 115.700 -0.023 0.000 2.449 35 S HA 0.686 5.156 4.470 0.000 0.000 0.310 35 S C 0.086 174.670 174.600 -0.026 0.000 1.096 35 S CA -0.762 57.422 58.200 -0.026 0.000 1.095 35 S CB 0.871 64.053 63.200 -0.030 0.000 1.007 35 S HN 1.105 nan 8.310 nan 0.000 0.474 36 S N 2.156 117.840 115.700 -0.026 0.000 2.713 36 S HA 0.870 5.340 4.470 0.000 0.000 0.283 36 S C -0.105 174.484 174.600 -0.019 0.000 1.161 36 S CA -0.860 57.324 58.200 -0.027 0.000 0.999 36 S CB 1.116 64.295 63.200 -0.035 0.000 1.039 36 S HN 1.401 nan 8.310 nan 0.000 0.548 37 A N -0.282 122.526 122.820 -0.020 0.000 2.342 37 A HA 0.887 5.207 4.320 0.000 0.000 0.323 37 A C 0.627 178.211 177.584 -0.001 0.000 1.125 37 A CA -0.162 51.871 52.037 -0.006 0.000 0.785 37 A CB 0.882 19.876 19.000 -0.010 0.000 1.221 37 A HN 1.630 nan 8.150 nan 0.000 0.463 38 G N 0.917 109.748 108.800 0.051 0.000 4.166 38 G HA2 -0.039 3.921 3.960 0.000 0.000 0.115 38 G HA3 -0.039 3.921 3.960 0.000 0.000 0.115 38 G C 0.784 175.850 174.900 0.277 0.000 1.297 38 G CA 0.441 45.624 45.100 0.137 0.000 1.045 38 G HN 0.473 nan 8.290 nan 0.000 0.346 39 N N 0.636 119.447 118.700 0.185 0.000 2.137 39 N HA 0.010 4.750 4.740 0.000 0.000 0.190 39 N C 0.978 176.498 175.510 0.015 0.000 1.017 39 N CA 1.290 54.346 53.050 0.009 0.000 0.859 39 N CB 0.063 38.533 38.487 -0.029 0.000 1.002 39 N HN 0.382 nan 8.380 nan 0.000 0.428 40 Q N -1.243 118.578 119.800 0.035 0.000 2.857 40 Q HA 0.214 4.554 4.340 0.000 0.000 0.319 40 Q C -0.429 175.589 176.000 0.029 0.000 0.963 40 Q CA -0.471 55.350 55.803 0.029 0.000 0.770 40 Q CB 1.222 29.964 28.738 0.006 0.000 1.492 40 Q HN 0.240 nan 8.270 nan 0.000 0.493 41 T N -1.393 113.174 114.554 0.021 0.000 2.855 41 T HA 0.129 4.479 4.350 0.000 0.000 0.314 41 T C -1.663 173.036 174.700 -0.001 0.000 1.077 41 T CA -0.863 61.245 62.100 0.012 0.000 1.095 41 T CB 0.287 69.161 68.868 0.010 0.000 0.987 41 T HN 0.322 nan 8.240 nan 0.000 0.546 42 P HA -0.049 nan 4.420 nan 0.000 0.218 42 P C 1.059 178.345 177.300 -0.023 0.000 1.149 42 P CA 0.994 64.085 63.100 -0.015 0.000 0.817 42 P CB 0.117 31.808 31.700 -0.016 0.000 0.785 43 E N 0.608 120.796 120.200 -0.022 0.000 2.085 43 E HA -0.169 4.181 4.350 0.000 0.000 0.194 43 E C 2.081 178.660 176.600 -0.036 0.000 0.994 43 E CA 1.468 57.851 56.400 -0.029 0.000 0.801 43 E CB -0.514 29.171 29.700 -0.024 0.000 0.743 43 E HN 0.331 nan 8.360 nan 0.000 0.453 44 K N -0.331 120.051 120.400 -0.029 0.000 2.076 44 K HA -0.054 4.266 4.320 0.000 0.000 0.204 44 K C 2.396 178.970 176.600 -0.043 0.000 1.051 44 K CA 1.578 57.843 56.287 -0.036 0.000 0.949 44 K CB -0.184 32.300 32.500 -0.026 0.000 0.726 44 K HN 0.285 nan 8.250 nan 0.000 0.443 45 T N 0.703 115.236 114.554 -0.034 0.000 2.746 45 T HA -0.154 4.196 4.350 0.000 0.000 0.267 45 T C 1.913 176.586 174.700 -0.045 0.000 1.039 45 T CA 0.937 63.015 62.100 -0.037 0.000 1.142 45 T CB -0.392 68.461 68.868 -0.024 0.000 0.866 45 T HN 0.044 nan 8.240 nan 0.000 0.444 46 L N 1.817 123.011 121.223 -0.048 0.000 1.990 46 L HA -0.006 4.334 4.340 0.000 0.000 0.213 46 L C 2.830 179.650 176.870 -0.082 0.000 1.072 46 L CA 2.168 56.970 54.840 -0.063 0.000 0.755 46 L CB -0.952 41.068 42.059 -0.065 0.000 0.889 46 L HN 0.320 nan 8.230 nan 0.000 0.432 47 R N -0.724 119.728 120.500 -0.079 0.000 2.091 47 R HA -0.204 4.137 4.340 0.000 0.000 0.238 47 R C 2.009 178.261 176.300 -0.081 0.000 1.136 47 R CA 1.907 57.955 56.100 -0.088 0.000 0.959 47 R CB -0.307 29.950 30.300 -0.072 0.000 0.856 47 R HN 0.482 nan 8.270 nan 0.000 0.437 48 N N 0.003 118.660 118.700 -0.071 0.000 2.244 48 N HA -0.105 4.635 4.740 0.000 0.000 0.183 48 N C 1.749 177.227 175.510 -0.053 0.000 1.016 48 N CA 1.192 54.198 53.050 -0.072 0.000 0.866 48 N CB -0.178 38.259 38.487 -0.083 0.000 0.980 48 N HN 0.071 nan 8.380 nan 0.000 0.430 49 V N 1.631 121.519 119.914 -0.043 0.000 2.295 49 V HA -0.172 3.948 4.120 0.000 0.000 0.246 49 V C 2.345 178.452 176.094 0.023 0.000 1.049 49 V CA 1.233 63.526 62.300 -0.012 0.000 1.024 49 V CB -0.504 31.312 31.823 -0.011 0.000 0.648 49 V HN 0.230 nan 8.190 nan 0.000 0.447 50 L N -0.722 120.473 121.223 -0.046 0.000 2.093 50 L HA -0.140 4.200 4.340 0.000 0.000 0.208 50 L C 2.787 179.694 176.870 0.061 0.000 1.085 50 L CA 1.520 56.308 54.840 -0.087 0.000 0.755 50 L CB -0.587 41.274 42.059 -0.330 0.000 0.904 50 L HN 0.233 nan 8.230 nan 0.000 0.435 51 R N -0.779 119.721 120.500 0.000 0.000 2.092 51 R HA -0.107 4.233 4.340 0.000 0.000 0.231 51 R C 2.300 178.614 176.300 0.023 0.000 1.119 51 R CA 1.095 57.201 56.100 0.009 0.000 0.970 51 R CB -0.220 30.058 30.300 -0.037 0.000 0.864 51 R HN 0.273 nan 8.270 nan 0.000 0.440 52 M N 0.547 120.153 119.600 0.009 0.000 2.132 52 M HA -0.103 4.377 4.480 0.000 0.000 0.263 52 M C 2.331 178.645 176.300 0.023 0.000 1.065 52 M CA 1.485 56.778 55.300 -0.011 0.000 1.122 52 M CB -0.745 31.836 32.600 -0.032 0.000 1.365 52 M HN 0.159 nan 8.290 nan 0.000 0.411 53 L N -0.714 120.568 121.223 0.098 0.000 2.083 53 L HA -0.199 4.141 4.340 0.000 0.000 0.209 53 L C 2.392 179.300 176.870 0.064 0.000 1.083 53 L CA 1.140 56.038 54.840 0.097 0.000 0.752 53 L CB -0.914 41.261 42.059 0.193 0.000 0.899 53 L HN 0.316 nan 8.230 nan 0.000 0.433 54 T N 0.302 114.957 114.554 0.169 0.000 2.708 54 T HA -0.212 4.138 4.350 0.000 0.000 0.266 54 T C 1.835 176.555 174.700 0.034 0.000 1.037 54 T CA 1.496 63.664 62.100 0.113 0.000 1.146 54 T CB -0.288 68.677 68.868 0.161 0.000 0.865 54 T HN 0.168 nan 8.240 nan 0.000 0.435 55 L N 0.878 122.110 121.223 0.014 0.000 2.042 55 L HA 0.025 4.365 4.340 0.000 0.000 0.210 55 L C 1.792 178.641 176.870 -0.034 0.000 1.076 55 L CA 1.768 56.593 54.840 -0.025 0.000 0.749 55 L CB -0.514 41.509 42.059 -0.060 0.000 0.893 55 L HN 0.254 nan 8.230 nan 0.000 0.432 56 L N 0.022 121.228 121.223 -0.029 0.000 2.612 56 L HA 0.105 4.445 4.340 0.000 0.000 0.230 56 L C 0.355 177.268 176.870 0.072 0.000 1.140 56 L CA -0.084 54.757 54.840 0.001 0.000 0.896 56 L CB -0.543 41.511 42.059 -0.007 0.000 1.065 56 L HN 0.363 nan 8.230 nan 0.000 0.447 57 N N 1.461 120.173 118.700 0.020 0.000 2.727 57 N HA -0.188 4.552 4.740 0.000 0.000 0.249 57 N C -0.093 175.405 175.510 -0.020 0.000 1.048 57 N CA 0.697 53.746 53.050 -0.000 0.000 0.714 57 N CB -0.765 37.739 38.487 0.028 0.000 0.959 57 N HN 0.255 nan 8.380 nan 0.000 0.544 58 R N -0.263 120.198 120.500 -0.065 0.000 3.026 58 R HA 0.198 4.538 4.340 0.000 0.000 0.317 58 R C 1.222 177.343 176.300 -0.299 0.000 1.278 58 R CA 0.109 56.142 56.100 -0.112 0.000 1.407 58 R CB -0.505 29.772 30.300 -0.038 0.000 1.368 58 R HN 0.373 nan 8.270 nan 0.000 0.612 59 T N -2.729 111.541 114.554 -0.472 0.000 3.113 59 T HA -0.113 4.237 4.350 0.000 0.000 0.263 59 T C 1.139 175.454 174.700 -0.643 0.000 1.143 59 T CA 0.964 62.440 62.100 -1.040 0.000 1.090 59 T CB 0.011 68.330 68.868 -0.914 0.000 0.922 59 T HN 0.317 nan 8.240 nan 0.000 0.521 60 D N 1.109 121.322 120.400 -0.311 0.000 2.312 60 D HA -0.023 4.617 4.640 0.000 0.000 0.211 60 D C 0.711 176.951 176.300 -0.100 0.000 0.964 60 D CA 0.049 53.954 54.000 -0.158 0.000 0.877 60 D CB -0.260 40.482 40.800 -0.097 0.000 0.924 60 D HN 0.459 nan 8.370 nan 0.000 0.515 61 I N 3.049 123.554 120.570 -0.107 0.000 2.396 61 I HA 0.125 4.295 4.170 0.000 0.000 0.289 61 I C -2.043 174.102 176.117 0.048 0.000 1.056 61 I CA -2.033 59.252 61.300 -0.025 0.000 1.365 61 I CB 1.031 39.023 38.000 -0.013 0.000 1.407 61 I HN -0.233 nan 8.210 nan 0.000 0.509 62 P HA 0.092 nan 4.420 nan 0.000 0.268 62 P C -0.694 176.670 177.300 0.108 0.000 1.204 62 P CA 0.046 63.204 63.100 0.097 0.000 0.768 62 P CB 0.992 32.722 31.700 0.049 0.000 0.842 63 V N 2.482 122.475 119.914 0.133 0.000 2.680 63 V HA 0.794 4.914 4.120 0.000 0.000 0.309 63 V C 0.032 176.137 176.094 0.017 0.000 1.052 63 V CA -0.680 61.664 62.300 0.074 0.000 0.908 63 V CB 1.900 33.768 31.823 0.075 0.000 1.001 63 V HN 0.812 nan 8.190 nan 0.000 0.431 64 A N 2.353 125.171 122.820 -0.003 0.000 2.549 64 A HA 0.861 5.181 4.320 0.000 0.000 0.297 64 A C -0.118 177.451 177.584 -0.024 0.000 1.061 64 A CA -0.145 51.882 52.037 -0.017 0.000 0.690 64 A CB 1.741 20.736 19.000 -0.008 0.000 1.287 64 A HN 1.170 nan 8.150 nan 0.000 0.402 65 G N 0.250 109.032 108.800 -0.031 0.000 2.390 65 G HA2 0.528 4.488 3.960 0.000 0.000 0.270 65 G HA3 0.528 4.488 3.960 0.000 0.000 0.270 65 G C 0.387 175.274 174.900 -0.022 0.000 1.211 65 G CA 0.400 45.481 45.100 -0.030 0.000 0.842 65 G HN 1.197 nan 8.290 nan 0.000 0.519 66 G N 0.044 108.830 108.800 -0.022 0.000 2.736 66 G HA2 0.671 4.631 3.960 0.000 0.000 0.229 66 G HA3 0.671 4.631 3.960 0.000 0.000 0.229 66 G C 0.487 175.376 174.900 -0.019 0.000 1.380 66 G CA -0.016 45.072 45.100 -0.019 0.000 1.040 66 G HN 1.156 nan 8.290 nan 0.000 0.568 67 A N -0.917 121.892 122.820 -0.019 0.000 2.561 67 A HA 0.315 4.635 4.320 0.000 0.000 0.234 67 A C 1.549 179.121 177.584 -0.021 0.000 1.055 67 A CA 0.498 52.523 52.037 -0.020 0.000 0.756 67 A CB 0.362 19.348 19.000 -0.024 0.000 0.986 67 A HN 1.651 nan 8.150 nan 0.000 0.505 68 V N -0.480 119.423 119.914 -0.018 0.000 3.461 68 V HA 0.246 4.366 4.120 0.000 0.000 0.267 68 V C 0.433 176.517 176.094 -0.016 0.000 1.186 68 V CA 1.364 63.654 62.300 -0.015 0.000 1.154 68 V CB -1.853 29.963 31.823 -0.012 0.000 0.802 68 V HN 0.996 nan 8.190 nan 0.000 0.474 69 K N -1.632 118.754 120.400 -0.023 0.000 2.642 69 K HA 0.560 4.880 4.320 0.000 0.000 0.290 69 K C -3.480 173.094 176.600 -0.042 0.000 1.006 69 K CA -1.730 54.539 56.287 -0.029 0.000 0.869 69 K CB 0.660 33.148 32.500 -0.021 0.000 1.499 69 K HN -0.112 nan 8.250 nan 0.000 0.403 70 P HA 0.033 nan 4.420 nan 0.000 0.269 70 P C 0.856 178.123 177.300 -0.056 0.000 1.217 70 P CA -0.382 62.675 63.100 -0.073 0.000 0.783 70 P CB 0.427 32.067 31.700 -0.100 0.000 0.898 71 L N 0.541 121.731 121.223 -0.055 0.000 2.021 71 L HA -0.193 4.147 4.340 0.000 0.000 0.215 71 L C 1.696 178.543 176.870 -0.038 0.000 1.074 71 L CA 2.006 56.821 54.840 -0.042 0.000 0.760 71 L CB -0.530 41.505 42.059 -0.039 0.000 0.889 71 L HN 0.471 nan 8.230 nan 0.000 0.433 72 M N -1.922 117.650 119.600 -0.047 0.000 2.410 72 M HA 0.246 4.726 4.480 0.000 0.000 0.376 72 M C -0.195 176.077 176.300 -0.047 0.000 1.051 72 M CA 0.068 55.343 55.300 -0.042 0.000 0.949 72 M CB 1.187 33.762 32.600 -0.042 0.000 1.577 72 M HN 0.036 nan 8.290 nan 0.000 0.560 73 R N 0.026 120.494 120.500 -0.055 0.000 2.817 73 R HA 0.475 4.815 4.340 0.000 0.000 0.268 73 R C -0.751 175.524 176.300 -0.042 0.000 1.027 73 R CA -1.003 55.062 56.100 -0.057 0.000 0.928 73 R CB 1.817 32.058 30.300 -0.098 0.000 1.228 73 R HN -0.069 nan 8.270 nan 0.000 0.469 74 E N 1.228 121.414 120.200 -0.023 0.000 2.373 74 E HA 0.098 4.448 4.350 0.000 0.000 0.263 74 E C -0.430 176.166 176.600 -0.007 0.000 1.073 74 E CA -0.625 55.772 56.400 -0.004 0.000 0.894 74 E CB 0.737 30.449 29.700 0.020 0.000 1.008 74 E HN 0.211 nan 8.360 nan 0.000 0.420 75 L N 3.519 124.743 121.223 0.001 0.000 2.456 75 L HA 0.202 4.542 4.340 0.000 0.000 0.272 75 L C 0.160 177.061 176.870 0.052 0.000 1.189 75 L CA 0.574 55.419 54.840 0.007 0.000 0.846 75 L CB -0.017 42.050 42.059 0.013 0.000 1.111 75 L HN 0.558 nan 8.230 nan 0.000 0.475 86 G N 1.531 110.285 108.800 -0.076 0.000 2.213 86 G HA2 -0.164 3.796 3.960 0.000 0.000 0.236 86 G HA3 -0.164 3.796 3.960 0.000 0.000 0.236 86 G C 0.101 174.901 174.900 -0.167 0.000 0.991 86 G CA 0.188 45.253 45.100 -0.058 0.000 0.629 86 G HN 0.950 nan 8.290 nan 0.000 0.517 87 L N 1.464 122.488 121.223 -0.331 0.000 2.980 87 L HA 0.322 4.662 4.340 0.000 0.000 0.314 87 L C -0.619 175.875 176.870 -0.626 0.000 1.303 87 L CA -0.803 53.644 54.840 -0.654 0.000 0.785 87 L CB 0.648 42.464 42.059 -0.404 0.000 1.190 87 L HN -0.014 nan 8.230 nan 0.000 0.567 88 D N 0.357 120.363 120.400 -0.657 0.000 2.368 88 D HA 0.547 5.187 4.640 0.000 0.000 0.240 88 D C 1.008 176.790 176.300 -0.864 0.000 1.169 88 D CA 1.395 54.910 54.000 -0.808 0.000 0.906 88 D CB 1.556 41.651 40.800 -1.175 0.000 1.187 88 D HN 0.367 nan 8.370 nan 0.000 0.435 89 G N 0.786 109.312 108.800 -0.456 0.000 2.261 89 G HA2 -0.138 3.822 3.960 0.000 0.000 0.228 89 G HA3 -0.138 3.822 3.960 0.000 0.000 0.228 89 G C -2.194 172.730 174.900 0.039 0.000 2.090 89 G CA -0.361 44.749 45.100 0.017 0.000 1.588 89 G HN 0.604 nan 8.290 nan 0.000 0.520 90 P HA 0.574 nan 4.420 nan 0.000 0.274 90 P C -0.191 177.091 177.300 -0.030 0.000 1.231 90 P CA 0.662 63.766 63.100 0.006 0.000 0.790 90 P CB 1.102 32.800 31.700 -0.005 0.000 0.951 91 A N 3.111 125.923 122.820 -0.013 0.000 2.451 91 A HA 0.379 4.699 4.320 0.000 0.000 0.266 91 A C 0.214 177.777 177.584 -0.035 0.000 1.119 91 A CA -0.254 51.770 52.037 -0.023 0.000 0.786 91 A CB -0.732 18.264 19.000 -0.006 0.000 1.061 91 A HN 0.507 nan 8.150 nan 0.000 0.503 92 L N 4.185 125.378 121.223 -0.050 0.000 2.334 92 L HA 0.496 4.836 4.340 0.000 0.000 0.272 92 L C -1.697 175.152 176.870 -0.035 0.000 1.020 92 L CA -2.049 52.760 54.840 -0.052 0.000 0.812 92 L CB 1.639 43.653 42.059 -0.075 0.000 1.264 92 L HN 0.566 nan 8.230 nan 0.000 0.439 93 P HA 0.124 nan 4.420 nan 0.000 0.274 93 P C -0.867 176.428 177.300 -0.009 0.000 1.231 93 P CA -0.475 62.619 63.100 -0.010 0.000 0.790 93 P CB 0.744 32.445 31.700 0.002 0.000 0.951 94 E N 2.083 122.280 120.200 -0.005 0.000 2.383 94 E HA 0.185 4.535 4.350 0.000 0.000 0.264 94 E C -2.012 174.593 176.600 0.008 0.000 1.050 94 E CA -1.615 54.781 56.400 -0.008 0.000 0.896 94 E CB -0.453 29.242 29.700 -0.008 0.000 0.982 94 E HN 0.333 nan 8.360 nan 0.000 0.424 95 P HA -0.014 nan 4.420 nan 0.000 0.264 95 P C 0.503 177.832 177.300 0.048 0.000 1.193 95 P CA 0.405 63.510 63.100 0.009 0.000 0.763 95 P CB 0.419 32.056 31.700 -0.105 0.000 0.810 96 T N -0.226 114.421 114.554 0.154 0.000 3.069 96 T HA 0.316 4.666 4.350 0.000 0.000 0.252 96 T C 0.216 175.057 174.700 0.236 0.000 1.053 96 T CA -0.210 61.980 62.100 0.150 0.000 0.964 96 T CB -0.754 68.191 68.868 0.127 0.000 1.005 96 T HN 0.403 nan 8.240 nan 0.000 0.532 97 F N -0.125 119.818 119.950 -0.010 0.000 2.664 97 F HA 0.900 5.427 4.527 0.000 0.000 0.317 97 F C -0.973 174.820 175.800 -0.011 0.000 1.108 97 F CA -2.008 55.986 58.000 -0.009 0.000 0.957 97 F CB 1.039 40.035 39.000 -0.008 0.000 1.365 97 F HN 0.030 nan 8.300 nan 0.000 0.475 98 A N 2.124 124.864 122.820 -0.134 0.000 2.325 98 A HA 0.829 5.149 4.320 0.000 0.000 0.333 98 A C -2.703 174.744 177.584 -0.229 0.000 1.155 98 A CA -1.922 49.989 52.037 -0.210 0.000 0.814 98 A CB 0.392 19.357 19.000 -0.059 0.000 1.206 98 A HN 0.610 nan 8.150 nan 0.000 0.482 99 P HA 0.123 nan 4.420 nan 0.000 0.272 99 P C -0.665 176.614 177.300 -0.036 0.000 1.230 99 P CA -0.241 62.782 63.100 -0.127 0.000 0.788 99 P CB 0.400 32.027 31.700 -0.122 0.000 0.949 100 Q N 1.063 120.865 119.800 0.004 0.000 2.474 100 Q HA -0.006 4.334 4.340 0.000 0.000 0.256 100 Q C 0.482 176.480 176.000 -0.004 0.000 1.048 100 Q CA 0.311 56.122 55.803 0.013 0.000 0.922 100 Q CB -0.172 28.579 28.738 0.020 0.000 1.288 100 Q HN 0.373 nan 8.270 nan 0.000 0.484 101 N N 0.926 119.626 118.700 -0.000 0.000 3.303 101 N HA 0.099 4.839 4.740 0.000 0.000 0.304 101 N C -1.125 174.384 175.510 -0.002 0.000 1.302 101 N CA -0.188 52.860 53.050 -0.004 0.000 1.213 101 N CB -0.570 37.916 38.487 -0.002 0.000 1.481 101 N HN 0.556 nan 8.380 nan 0.000 0.546 102 C N -1.877 117.421 119.300 -0.003 0.000 3.293 102 C HA 0.756 5.216 4.460 0.000 0.000 0.362 102 C C 0.488 175.476 174.990 -0.004 0.000 1.539 102 C CA -0.899 58.119 59.018 -0.001 0.000 1.201 102 C CB 0.798 28.540 27.740 0.003 0.000 1.770 102 C HN 0.427 nan 8.230 nan 0.000 0.440 103 T N -0.987 113.567 114.554 0.001 0.000 2.847 103 T HA 0.598 4.948 4.350 0.000 0.000 0.279 103 T C 1.204 175.903 174.700 -0.002 0.000 0.984 103 T CA 0.259 62.359 62.100 -0.001 0.000 0.988 103 T CB 1.127 69.998 68.868 0.006 0.000 1.040 103 T HN 1.862 nan 8.240 nan 0.000 0.528 104 A N 0.823 123.639 122.820 -0.006 0.000 1.883 104 A HA -0.015 4.305 4.320 0.000 0.000 0.217 104 A C 2.425 180.006 177.584 -0.005 0.000 1.186 104 A CA 1.808 53.839 52.037 -0.009 0.000 0.624 104 A CB -1.420 17.571 19.000 -0.014 0.000 0.822 104 A HN 0.745 nan 8.150 nan 0.000 0.444 105 V N 0.187 120.105 119.914 0.008 0.000 2.332 105 V HA -0.316 3.804 4.120 0.000 0.000 0.248 105 V C 2.450 178.556 176.094 0.020 0.000 1.055 105 V CA 2.456 64.772 62.300 0.028 0.000 1.038 105 V CB -0.900 30.959 31.823 0.060 0.000 0.651 105 V HN 0.654 nan 8.190 nan 0.000 0.450 106 E N -0.442 119.772 120.200 0.023 0.000 2.072 106 E HA -0.231 4.119 4.350 0.000 0.000 0.191 106 E C 2.135 178.721 176.600 -0.022 0.000 0.985 106 E CA 1.296 57.703 56.400 0.012 0.000 0.801 106 E CB -0.230 29.483 29.700 0.022 0.000 0.750 106 E HN 0.399 nan 8.360 nan 0.000 0.452 107 L N 0.780 121.993 121.223 -0.017 0.000 2.056 107 L HA -0.153 4.187 4.340 0.000 0.000 0.207 107 L C 2.142 178.989 176.870 -0.038 0.000 1.078 107 L CA 1.642 56.469 54.840 -0.022 0.000 0.749 107 L CB -0.338 41.715 42.059 -0.010 0.000 0.901 107 L HN 0.153 nan 8.230 nan 0.000 0.433 108 M N -1.005 118.569 119.600 -0.043 0.000 2.065 108 M HA -0.248 4.232 4.480 0.000 0.000 0.259 108 M C 2.301 178.542 176.300 -0.098 0.000 1.069 108 M CA 2.146 57.411 55.300 -0.058 0.000 1.110 108 M CB -0.712 31.859 32.600 -0.048 0.000 1.328 108 M HN 0.419 nan 8.290 nan 0.000 0.405 109 A N 0.254 122.978 122.820 -0.159 0.000 1.877 109 A HA -0.218 4.102 4.320 0.000 0.000 0.216 109 A C 2.150 179.618 177.584 -0.194 0.000 1.186 109 A CA 2.072 53.924 52.037 -0.307 0.000 0.620 109 A CB -0.767 17.836 19.000 -0.662 0.000 0.822 109 A HN 0.478 nan 8.150 nan 0.000 0.443 110 K N -0.813 119.513 120.400 -0.123 0.000 2.020 110 K HA -0.192 4.128 4.320 0.000 0.000 0.212 110 K C 2.036 178.601 176.600 -0.058 0.000 1.050 110 K CA 2.129 58.373 56.287 -0.071 0.000 0.929 110 K CB -0.493 31.982 32.500 -0.042 0.000 0.714 110 K HN 0.453 nan 8.250 nan 0.000 0.443 111 T N 2.091 116.613 114.554 -0.053 0.000 2.720 111 T HA -0.150 4.200 4.350 0.000 0.000 0.268 111 T C 1.852 176.526 174.700 -0.043 0.000 1.037 111 T CA 1.580 63.655 62.100 -0.041 0.000 1.144 111 T CB -0.174 68.672 68.868 -0.037 0.000 0.864 111 T HN 0.177 nan 8.240 nan 0.000 0.444 112 L N 0.185 121.372 121.223 -0.059 0.000 2.017 112 L HA -0.069 4.271 4.340 0.000 0.000 0.208 112 L C 2.993 179.838 176.870 -0.042 0.000 1.073 112 L CA 1.394 56.203 54.840 -0.051 0.000 0.745 112 L CB -0.528 41.492 42.059 -0.064 0.000 0.894 112 L HN 0.138 nan 8.230 nan 0.000 0.432 113 R N 0.377 120.844 120.500 -0.055 0.000 2.103 113 R HA -0.202 4.138 4.340 0.000 0.000 0.242 113 R C 1.998 178.284 176.300 -0.023 0.000 1.142 113 R CA 1.968 58.045 56.100 -0.037 0.000 0.960 113 R CB -0.204 30.070 30.300 -0.045 0.000 0.858 113 R HN 0.596 nan 8.270 nan 0.000 0.439 114 E N -0.324 119.861 120.200 -0.025 0.000 2.474 114 E HA 0.049 4.399 4.350 0.000 0.000 0.194 114 E C 0.197 176.788 176.600 -0.015 0.000 1.041 114 E CA -0.088 56.301 56.400 -0.017 0.000 0.874 114 E CB 0.348 30.039 29.700 -0.016 0.000 0.914 114 E HN -0.085 nan 8.360 nan 0.000 0.498 115 S N 0.177 115.866 115.700 -0.017 0.000 2.565 115 S HA 0.379 4.849 4.470 0.000 0.000 0.276 115 S C 0.899 175.493 174.600 -0.010 0.000 1.326 115 S CA 0.171 58.362 58.200 -0.014 0.000 1.045 115 S CB 1.368 64.558 63.200 -0.017 0.000 0.918 115 S HN 0.348 nan 8.310 nan 0.000 0.505 116 A N 3.471 126.286 122.820 -0.009 0.000 2.072 116 A HA 0.210 4.530 4.320 0.000 0.000 0.216 116 A C 0.712 178.293 177.584 -0.005 0.000 1.156 116 A CA 0.567 52.601 52.037 -0.006 0.000 0.701 116 A CB -0.272 18.724 19.000 -0.006 0.000 0.816 116 A HN 0.911 nan 8.150 nan 0.000 0.458 117 E N -0.354 119.842 120.200 -0.006 0.000 2.359 117 E HA 0.567 4.917 4.350 0.000 0.000 0.266 117 E C -3.112 173.485 176.600 -0.006 0.000 0.920 117 E CA -2.723 53.674 56.400 -0.005 0.000 0.788 117 E CB 1.011 30.707 29.700 -0.005 0.000 1.279 117 E HN -0.093 nan 8.360 nan 0.000 0.438 118 P HA 0.013 nan 4.420 nan 0.000 0.267 118 P C -0.834 176.461 177.300 -0.009 0.000 1.200 118 P CA -0.206 62.891 63.100 -0.004 0.000 0.772 118 P CB 0.602 32.303 31.700 0.000 0.000 0.855 119 V N 2.883 122.788 119.914 -0.015 0.000 2.547 119 V HA 0.277 4.397 4.120 0.000 0.000 0.299 119 V C 0.431 176.512 176.094 -0.020 0.000 1.040 119 V CA -0.306 61.983 62.300 -0.018 0.000 0.913 119 V CB 1.678 33.487 31.823 -0.025 0.000 0.992 119 V HN 0.470 nan 8.190 nan 0.000 0.449 120 T N 5.923 120.468 114.554 -0.015 0.000 2.749 120 T HA 0.520 4.870 4.350 0.000 0.000 0.295 120 T C -0.026 174.659 174.700 -0.026 0.000 0.936 120 T CA 0.080 62.173 62.100 -0.012 0.000 1.060 120 T CB 0.149 69.024 68.868 0.012 0.000 0.904 120 T HN 0.364 nan 8.240 nan 0.000 0.500 121 I N 3.504 124.048 120.570 -0.045 0.000 2.342 121 I HA 0.343 4.513 4.170 0.000 0.000 0.291 121 I C -0.253 175.827 176.117 -0.062 0.000 1.010 121 I CA -0.781 60.484 61.300 -0.058 0.000 1.308 121 I CB 1.279 39.231 38.000 -0.080 0.000 1.400 121 I HN 0.228 nan 8.210 nan 0.000 0.488 122 V N 5.455 125.338 119.914 -0.052 0.000 2.350 122 V HA 0.332 4.452 4.120 0.000 0.000 0.285 122 V C -0.163 175.894 176.094 -0.062 0.000 1.014 122 V CA -0.436 61.831 62.300 -0.054 0.000 0.831 122 V CB 1.467 33.274 31.823 -0.028 0.000 1.000 122 V HN 0.851 nan 8.190 nan 0.000 0.433 123 S N 1.641 117.292 115.700 -0.082 0.000 2.596 123 S HA 0.487 4.957 4.470 0.000 0.000 0.318 123 S C 0.388 174.945 174.600 -0.071 0.000 1.097 123 S CA -0.150 58.005 58.200 -0.076 0.000 1.080 123 S CB 1.495 64.640 63.200 -0.092 0.000 0.991 123 S HN 0.853 nan 8.310 nan 0.000 0.471 124 T N -0.431 114.093 114.554 -0.050 0.000 3.132 124 T HA 0.486 4.836 4.350 0.000 0.000 0.274 124 T C 0.766 175.450 174.700 -0.027 0.000 1.011 124 T CA 0.078 62.155 62.100 -0.039 0.000 0.899 124 T CB 0.093 68.946 68.868 -0.024 0.000 1.089 124 T HN 0.802 nan 8.240 nan 0.000 0.543 125 G N 1.693 110.474 108.800 -0.031 0.000 2.971 125 G HA2 0.706 4.666 3.960 0.000 0.000 0.235 125 G HA3 0.706 4.666 3.960 0.000 0.000 0.235 125 G C -2.957 171.913 174.900 -0.050 0.000 1.351 125 G CA -2.061 43.028 45.100 -0.019 0.000 1.039 125 G HN 0.073 nan 8.290 nan 0.000 0.563 126 P HA 0.112 nan 4.420 nan 0.000 0.270 126 P C 0.039 177.285 177.300 -0.089 0.000 1.227 126 P CA -0.006 63.024 63.100 -0.117 0.000 0.788 126 P CB 0.551 32.158 31.700 -0.155 0.000 0.926 127 Q N 0.075 119.820 119.800 -0.090 0.000 2.280 127 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 127 Q C 1.318 177.275 176.000 -0.072 0.000 0.903 127 Q CA 0.509 56.261 55.803 -0.085 0.000 0.948 127 Q CB -0.813 27.872 28.738 -0.088 0.000 1.058 127 Q HN 0.482 nan 8.270 nan 0.000 0.493 128 T N 1.208 115.720 114.554 -0.069 0.000 2.653 128 T HA -0.155 4.195 4.350 0.000 0.000 0.268 128 T C 1.491 176.166 174.700 -0.042 0.000 1.035 128 T CA 1.609 63.675 62.100 -0.056 0.000 1.154 128 T CB 0.018 68.852 68.868 -0.058 0.000 0.862 128 T HN 0.345 nan 8.240 nan 0.000 0.441 129 N N 0.667 119.342 118.700 -0.041 0.000 2.216 129 N HA -0.006 4.734 4.740 0.000 0.000 0.183 129 N C 2.017 177.509 175.510 -0.030 0.000 1.017 129 N CA 0.615 53.648 53.050 -0.029 0.000 0.861 129 N CB -0.569 37.900 38.487 -0.029 0.000 0.986 129 N HN 0.239 nan 8.380 nan 0.000 0.428 130 V N 1.651 121.535 119.914 -0.049 0.000 2.358 130 V HA -0.150 3.970 4.120 0.000 0.000 0.246 130 V C 2.455 178.518 176.094 -0.052 0.000 1.047 130 V CA 1.753 64.016 62.300 -0.062 0.000 1.035 130 V CB -0.928 30.838 31.823 -0.095 0.000 0.658 130 V HN 0.262 nan 8.190 nan 0.000 0.452 131 A N -0.108 122.683 122.820 -0.047 0.000 1.898 131 A HA -0.121 4.199 4.320 0.000 0.000 0.216 131 A C 2.214 179.796 177.584 -0.004 0.000 1.181 131 A CA 1.635 53.654 52.037 -0.030 0.000 0.620 131 A CB -0.523 18.459 19.000 -0.031 0.000 0.819 131 A HN 0.494 nan 8.150 nan 0.000 0.442 132 L N -0.985 120.237 121.223 -0.003 0.000 2.012 132 L HA -0.203 4.137 4.340 0.000 0.000 0.210 132 L C 2.587 179.488 176.870 0.050 0.000 1.073 132 L CA 1.426 56.275 54.840 0.015 0.000 0.748 132 L CB -0.639 41.425 42.059 0.009 0.000 0.891 132 L HN 0.502 nan 8.230 nan 0.000 0.431 133 L N -0.200 121.060 121.223 0.061 0.000 2.017 133 L HA -0.211 4.129 4.340 0.000 0.000 0.208 133 L C 2.365 179.325 176.870 0.149 0.000 1.073 133 L CA 1.699 56.614 54.840 0.126 0.000 0.745 133 L CB -0.419 41.670 42.059 0.050 0.000 0.894 133 L HN 0.089 nan 8.230 nan 0.000 0.432 134 L N -0.271 120.997 121.223 0.075 0.000 1.989 134 L HA -0.249 4.091 4.340 0.000 0.000 0.211 134 L C 2.343 179.363 176.870 0.251 0.000 1.071 134 L CA 1.626 56.543 54.840 0.128 0.000 0.749 134 L CB -0.891 41.156 42.059 -0.019 0.000 0.890 134 L HN 0.399 nan 8.230 nan 0.000 0.431 135 N N -0.446 118.323 118.700 0.116 0.000 2.270 135 N HA -0.112 4.628 4.740 0.000 0.000 0.181 135 N C 1.984 177.504 175.510 0.016 0.000 1.016 135 N CA 1.554 54.644 53.050 0.068 0.000 0.870 135 N CB -0.064 38.440 38.487 0.028 0.000 0.979 135 N HN 0.359 nan 8.380 nan 0.000 0.431 136 S N -1.025 114.673 115.700 -0.003 0.000 2.524 136 S HA 0.065 4.535 4.470 0.000 0.000 0.216 136 S C 0.446 174.836 174.600 -0.350 0.000 0.987 136 S CA 0.122 58.229 58.200 -0.154 0.000 0.909 136 S CB -0.019 63.079 63.200 -0.169 0.000 0.781 136 S HN 0.231 nan 8.310 nan 0.000 0.521 137 H N 1.793 120.894 119.070 0.052 0.000 2.379 137 H HA 0.312 4.868 4.556 0.000 0.000 0.229 137 H C -2.226 173.140 175.328 0.063 0.000 1.423 137 H CA -1.455 54.624 56.048 0.050 0.000 1.375 137 H CB 1.168 30.965 29.762 0.059 0.000 1.592 137 H HN 0.343 nan 8.280 nan 0.000 0.507 138 P HA -0.140 nan 4.420 nan 0.000 0.226 138 P C 1.306 178.486 177.300 -0.200 0.000 1.153 138 P CA 0.939 63.835 63.100 -0.341 0.000 0.777 138 P CB 0.446 31.969 31.700 -0.296 0.000 0.794 139 E N 0.615 120.804 120.200 -0.018 0.000 2.482 139 E HA -0.060 4.290 4.350 0.000 0.000 0.196 139 E C 1.444 178.083 176.600 0.064 0.000 1.047 139 E CA 0.499 56.907 56.400 0.014 0.000 0.869 139 E CB -0.841 28.879 29.700 0.032 0.000 0.836 139 E HN 0.344 nan 8.360 nan 0.000 0.520 140 L N 0.059 121.361 121.223 0.131 0.000 2.728 140 L HA 0.237 4.577 4.340 0.000 0.000 0.238 140 L C 1.932 178.909 176.870 0.179 0.000 1.143 140 L CA -0.198 54.716 54.840 0.123 0.000 0.937 140 L CB -0.288 41.816 42.059 0.075 0.000 1.225 140 L HN 0.117 nan 8.230 nan 0.000 0.507 141 H N -0.078 119.005 119.070 0.021 0.000 2.456 141 H HA -0.131 4.425 4.556 0.000 0.000 0.296 141 H C 2.334 177.664 175.328 0.004 0.000 1.079 141 H CA 1.399 57.454 56.048 0.011 0.000 1.322 141 H CB 0.408 30.178 29.762 0.013 0.000 1.388 141 H HN 0.423 nan 8.280 nan 0.000 0.538 142 S N 0.333 116.111 115.700 0.130 0.000 2.489 142 S HA -0.017 4.453 4.470 0.000 0.000 0.228 142 S C 1.643 176.267 174.600 0.040 0.000 0.995 142 S CA 0.452 58.693 58.200 0.069 0.000 0.934 142 S CB 0.160 63.390 63.200 0.051 0.000 0.771 142 S HN 0.165 nan 8.310 nan 0.000 0.522 143 K N 0.873 121.295 120.400 0.036 0.000 2.404 143 K HA 0.388 4.708 4.320 0.000 0.000 0.194 143 K C -0.191 176.407 176.600 -0.003 0.000 1.023 143 K CA 0.038 56.332 56.287 0.012 0.000 1.094 143 K CB 0.086 32.589 32.500 0.005 0.000 0.841 143 K HN 0.520 nan 8.250 nan 0.000 0.523 144 I N 0.731 121.297 120.570 -0.007 0.000 2.328 144 I HA 0.130 4.300 4.170 0.000 0.000 0.287 144 I C 1.213 177.315 176.117 -0.025 0.000 1.012 144 I CA -0.430 60.850 61.300 -0.034 0.000 1.195 144 I CB 1.794 39.746 38.000 -0.079 0.000 1.350 144 I HN -0.113 nan 8.210 nan 0.000 0.464 145 A N 7.399 130.209 122.820 -0.017 0.000 1.873 145 A HA 0.016 4.336 4.320 0.000 0.000 0.215 145 A C 0.971 178.551 177.584 -0.007 0.000 1.186 145 A CA 1.247 53.282 52.037 -0.003 0.000 0.616 145 A CB 0.056 19.059 19.000 0.005 0.000 0.823 145 A HN 0.840 nan 8.150 nan 0.000 0.442 146 R N -2.575 117.912 120.500 -0.021 0.000 2.728 146 R HA 0.648 4.988 4.340 0.000 0.000 0.274 146 R C -2.035 174.221 176.300 -0.074 0.000 1.032 146 R CA -0.825 55.252 56.100 -0.039 0.000 0.866 146 R CB 0.483 30.787 30.300 0.006 0.000 1.263 146 R HN 0.069 nan 8.270 nan 0.000 0.475 147 I N 1.658 122.151 120.570 -0.127 0.000 2.389 147 I HA 0.355 4.525 4.170 0.000 0.000 0.288 147 I C -0.673 175.325 176.117 -0.199 0.000 0.999 147 I CA -1.210 59.992 61.300 -0.162 0.000 1.129 147 I CB 2.260 40.132 38.000 -0.214 0.000 1.288 147 I HN 0.284 nan 8.210 nan 0.000 0.444 148 V N 7.221 127.037 119.914 -0.164 0.000 2.347 148 V HA 0.474 4.594 4.120 0.000 0.000 0.280 148 V C 0.051 176.031 176.094 -0.191 0.000 1.021 148 V CA -0.568 61.609 62.300 -0.206 0.000 0.847 148 V CB 1.333 33.080 31.823 -0.126 0.000 0.990 148 V HN 0.588 nan 8.190 nan 0.000 0.444 149 I N 2.320 122.753 120.570 -0.227 0.000 2.562 149 I HA 0.668 4.838 4.170 0.000 0.000 0.301 149 I C -0.400 175.633 176.117 -0.140 0.000 1.003 149 I CA -0.787 60.409 61.300 -0.174 0.000 1.127 149 I CB 1.928 39.811 38.000 -0.196 0.000 1.304 149 I HN 0.530 nan 8.210 nan 0.000 0.446 150 M N 5.433 124.977 119.600 -0.093 0.000 2.080 150 M HA 0.692 5.172 4.480 0.000 0.000 0.350 150 M C -0.429 175.840 176.300 -0.052 0.000 1.173 150 M CA 0.101 55.362 55.300 -0.065 0.000 1.052 150 M CB -0.023 32.558 32.600 -0.032 0.000 1.577 150 M HN 1.069 nan 8.290 nan 0.000 0.455 151 G N 2.315 111.090 108.800 -0.040 0.000 2.355 151 G HA2 0.539 4.499 3.960 0.000 0.000 0.296 151 G HA3 0.539 4.499 3.960 0.000 0.000 0.296 151 G C -0.737 174.164 174.900 0.003 0.000 1.507 151 G CA 0.257 45.347 45.100 -0.017 0.000 0.823 151 G HN 1.215 nan 8.290 nan 0.000 0.569 152 G N -1.288 107.517 108.800 0.008 0.000 2.712 152 G HA2 0.571 4.531 3.960 0.000 0.000 0.683 152 G HA3 0.571 4.531 3.960 0.000 0.000 0.683 152 G C -0.168 174.722 174.900 -0.016 0.000 1.320 152 G CA 0.663 45.762 45.100 -0.002 0.000 0.847 152 G HN 2.715 nan 8.290 nan 0.000 0.553 153 A N -0.331 122.477 122.820 -0.019 0.000 2.491 153 A HA 0.733 5.053 4.320 0.000 0.000 0.293 153 A C 0.636 178.206 177.584 -0.023 0.000 1.047 153 A CA 0.747 52.776 52.037 -0.014 0.000 0.735 153 A CB 1.475 20.492 19.000 0.030 0.000 1.281 153 A HN 2.137 nan 8.150 nan 0.000 0.398 154 M N 2.585 122.163 119.600 -0.036 0.000 2.132 154 M HA 0.082 4.562 4.480 0.000 0.000 0.263 154 M C 1.240 177.529 176.300 -0.018 0.000 1.065 154 M CA 2.459 57.731 55.300 -0.046 0.000 1.122 154 M CB -0.128 32.429 32.600 -0.071 0.000 1.365 154 M HN 0.842 nan 8.290 nan 0.000 0.411 155 G N 0.141 108.945 108.800 0.006 0.000 2.666 155 G HA2 0.380 4.340 3.960 0.000 0.000 0.207 155 G HA3 0.380 4.340 3.960 0.000 0.000 0.207 155 G C -0.519 174.426 174.900 0.075 0.000 1.481 155 G CA -0.858 44.266 45.100 0.040 0.000 1.071 155 G HN 0.308 nan 8.290 nan 0.000 0.572 156 L N 0.927 122.218 121.223 0.113 0.000 2.483 156 L HA 0.334 4.674 4.340 0.000 0.000 0.276 156 L C 1.395 178.390 176.870 0.208 0.000 1.213 156 L CA -0.147 54.778 54.840 0.141 0.000 0.843 156 L CB 0.195 42.337 42.059 0.138 0.000 1.107 156 L HN 0.541 nan 8.230 nan 0.000 0.487 157 G N 0.750 109.672 108.800 0.202 0.000 2.528 157 G HA2 0.165 4.125 3.960 0.000 0.000 0.289 157 G HA3 0.165 4.125 3.960 0.000 0.000 0.289 157 G C 0.464 175.601 174.900 0.396 0.000 1.192 157 G CA -0.498 44.749 45.100 0.246 0.000 0.921 157 G HN 0.814 nan 8.290 nan 0.000 0.512 158 N N -1.520 117.429 118.700 0.415 0.000 2.205 158 N HA 0.013 4.753 4.740 0.000 0.000 0.201 158 N C 0.966 176.778 175.510 0.503 0.000 1.128 158 N CA -0.053 53.316 53.050 0.532 0.000 0.867 158 N CB 0.242 38.913 38.487 0.306 0.000 0.996 158 N HN 0.725 nan 8.380 nan 0.000 0.503 159 W N 1.403 122.807 121.300 0.173 0.000 3.412 159 W HA 0.194 4.854 4.660 0.000 0.000 0.236 159 W C -0.543 175.946 176.519 -0.050 0.000 1.030 159 W CA 1.127 58.517 57.345 0.074 0.000 1.850 159 W CB 0.481 29.983 29.460 0.071 0.000 0.979 159 W HN 0.019 nan 8.180 nan 0.000 0.716 160 T N -2.908 111.637 114.554 -0.016 0.000 2.926 160 T HA 0.391 4.741 4.350 0.000 0.000 0.289 160 T C -1.876 172.843 174.700 0.032 0.000 1.054 160 T CA -1.486 60.562 62.100 -0.087 0.000 1.015 160 T CB 1.919 70.735 68.868 -0.086 0.000 1.167 160 T HN -0.345 nan 8.240 nan 0.000 0.526 161 P HA -0.032 nan 4.420 nan 0.000 0.217 161 P C 1.122 178.464 177.300 0.070 0.000 1.151 161 P CA 1.521 64.636 63.100 0.024 0.000 0.849 161 P CB -0.113 31.577 31.700 -0.016 0.000 0.787 162 A N -2.352 120.523 122.820 0.092 0.000 2.288 162 A HA 0.580 4.900 4.320 0.000 0.000 0.216 162 A C 1.021 178.680 177.584 0.125 0.000 1.199 162 A CA 0.440 52.539 52.037 0.103 0.000 0.891 162 A CB -0.005 19.058 19.000 0.106 0.000 0.923 162 A HN 0.205 nan 8.150 nan 0.000 0.500 163 A N 0.077 122.994 122.820 0.162 0.000 2.371 163 A HA 0.594 4.914 4.320 0.000 0.000 0.311 163 A C -0.353 177.370 177.584 0.232 0.000 1.068 163 A CA -0.502 51.655 52.037 0.201 0.000 0.744 163 A CB 0.872 20.060 19.000 0.313 0.000 1.239 163 A HN 0.154 nan 8.150 nan 0.000 0.435 164 E N 1.878 122.193 120.200 0.191 0.000 2.343 164 E HA 0.152 4.502 4.350 0.000 0.000 0.269 164 E C 0.319 177.054 176.600 0.224 0.000 1.047 164 E CA -0.421 56.098 56.400 0.198 0.000 0.874 164 E CB 0.601 30.356 29.700 0.092 0.000 1.033 164 E HN 0.585 nan 8.360 nan 0.000 0.409 165 F N 5.388 125.374 119.950 0.059 0.000 2.043 165 F HA -0.322 4.205 4.527 0.000 0.000 0.297 165 F C 1.607 177.324 175.800 -0.139 0.000 1.121 165 F CA 2.244 60.151 58.000 -0.155 0.000 1.199 165 F CB -0.307 38.491 39.000 -0.338 0.000 0.968 165 F HN 0.513 nan 8.300 nan 0.000 0.478 166 N N 0.680 119.320 118.700 -0.099 0.000 2.137 166 N HA -0.208 4.532 4.740 0.000 0.000 0.190 166 N C 1.861 177.238 175.510 -0.222 0.000 1.017 166 N CA 1.865 54.789 53.050 -0.210 0.000 0.859 166 N CB -0.422 38.039 38.487 -0.044 0.000 1.002 166 N HN 0.308 nan 8.380 nan 0.000 0.428 167 I N -0.563 119.947 120.570 -0.101 0.000 2.277 167 I HA -0.173 3.997 4.170 0.000 0.000 0.243 167 I C 2.027 178.097 176.117 -0.078 0.000 1.094 167 I CA 0.593 61.859 61.300 -0.056 0.000 1.393 167 I CB -1.389 36.618 38.000 0.013 0.000 1.078 167 I HN 0.109 nan 8.210 nan 0.000 0.417 168 Y N 1.883 122.086 120.300 -0.162 0.000 2.193 168 Y HA -0.232 4.318 4.550 0.000 0.000 0.285 168 Y C 2.562 178.318 175.900 -0.240 0.000 1.166 168 Y CA 1.576 59.596 58.100 -0.133 0.000 1.181 168 Y CB -0.217 38.237 38.460 -0.010 0.000 0.976 168 Y HN -0.108 nan 8.280 nan 0.000 0.520 169 V N -0.234 119.442 119.914 -0.397 0.000 2.515 169 V HA -0.182 3.938 4.120 0.000 0.000 0.250 169 V C 0.270 176.169 176.094 -0.325 0.000 1.058 169 V CA 2.096 64.120 62.300 -0.461 0.000 1.064 169 V CB -0.330 31.066 31.823 -0.712 0.000 0.675 169 V HN 0.381 nan 8.190 nan 0.000 0.461 170 D N -2.116 118.123 120.400 -0.269 0.000 2.527 170 D HA 0.219 4.859 4.640 0.000 0.000 0.242 170 D C -2.261 173.953 176.300 -0.143 0.000 1.285 170 D CA -1.288 52.600 54.000 -0.186 0.000 0.886 170 D CB 1.718 42.430 40.800 -0.146 0.000 1.402 170 D HN 0.094 nan 8.370 nan 0.000 0.528 171 P HA -0.028 nan 4.420 nan 0.000 0.217 171 P C 1.012 178.278 177.300 -0.055 0.000 1.151 171 P CA 0.859 63.899 63.100 -0.099 0.000 0.828 171 P CB 0.816 32.443 31.700 -0.122 0.000 0.788 172 E N -0.158 120.006 120.200 -0.061 0.000 2.072 172 E HA -0.091 4.259 4.350 0.000 0.000 0.191 172 E C 2.165 178.753 176.600 -0.020 0.000 0.985 172 E CA 1.411 57.790 56.400 -0.034 0.000 0.801 172 E CB -1.103 28.573 29.700 -0.039 0.000 0.750 172 E HN 0.090 nan 8.360 nan 0.000 0.452 173 A N 0.964 123.762 122.820 -0.037 0.000 1.902 173 A HA -0.121 4.199 4.320 0.000 0.000 0.217 173 A C 2.358 179.931 177.584 -0.018 0.000 1.181 173 A CA 1.901 53.918 52.037 -0.034 0.000 0.623 173 A CB -0.863 18.104 19.000 -0.054 0.000 0.818 173 A HN 0.290 nan 8.150 nan 0.000 0.443 174 A N -0.312 122.507 122.820 -0.001 0.000 1.930 174 A HA -0.123 4.197 4.320 0.000 0.000 0.217 174 A C 1.965 179.659 177.584 0.183 0.000 1.175 174 A CA 2.084 54.166 52.037 0.075 0.000 0.627 174 A CB -0.443 18.620 19.000 0.105 0.000 0.815 174 A HN 0.569 nan 8.150 nan 0.000 0.443 175 E N 0.334 120.600 120.200 0.110 0.000 2.106 175 E HA -0.124 4.226 4.350 0.000 0.000 0.192 175 E C 1.633 178.300 176.600 0.111 0.000 0.984 175 E CA 1.313 57.782 56.400 0.115 0.000 0.806 175 E CB -0.423 29.306 29.700 0.048 0.000 0.750 175 E HN 0.635 nan 8.360 nan 0.000 0.458 176 I N -0.341 120.264 120.570 0.059 0.000 2.179 176 I HA -0.283 3.887 4.170 0.000 0.000 0.242 176 I C 2.235 178.360 176.117 0.014 0.000 1.088 176 I CA 0.965 62.288 61.300 0.038 0.000 1.357 176 I CB -0.332 37.678 38.000 0.016 0.000 1.051 176 I HN 0.045 nan 8.210 nan 0.000 0.409 177 V N 0.575 120.467 119.914 -0.036 0.000 2.252 177 V HA -0.327 3.793 4.120 0.000 0.000 0.249 177 V C 2.257 178.256 176.094 -0.159 0.000 1.056 177 V CA 2.172 64.381 62.300 -0.152 0.000 1.022 177 V CB -0.779 30.874 31.823 -0.283 0.000 0.641 177 V HN 0.253 nan 8.190 nan 0.000 0.445 178 F N -0.158 119.745 119.950 -0.078 0.000 2.293 178 F HA -0.093 4.434 4.527 0.000 0.000 0.300 178 F C 2.468 178.246 175.800 -0.037 0.000 1.086 178 F CA 1.280 59.224 58.000 -0.093 0.000 1.375 178 F CB -0.258 38.650 39.000 -0.155 0.000 1.045 178 F HN 0.188 nan 8.300 nan 0.000 0.516 179 Q N -0.587 119.318 119.800 0.175 0.000 2.360 179 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 179 Q C 2.071 178.137 176.000 0.109 0.000 0.915 179 Q CA 0.711 56.606 55.803 0.153 0.000 0.943 179 Q CB 0.002 28.825 28.738 0.141 0.000 1.064 179 Q HN 0.417 nan 8.270 nan 0.000 0.511 180 S N -0.964 114.775 115.700 0.065 0.000 2.453 180 S HA 0.024 4.494 4.470 0.000 0.000 0.231 180 S C 1.627 176.278 174.600 0.086 0.000 1.005 180 S CA 0.785 59.020 58.200 0.059 0.000 0.949 180 S CB 0.068 63.243 63.200 -0.042 0.000 0.774 180 S HN 0.502 nan 8.310 nan 0.000 0.510 181 G N 0.726 109.568 108.800 0.069 0.000 2.199 181 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 181 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 181 G C 0.003 174.926 174.900 0.038 0.000 0.982 181 G CA 0.173 45.318 45.100 0.074 0.000 0.632 181 G HN 0.583 nan 8.290 nan 0.000 0.529 182 I N 2.588 123.147 120.570 -0.019 0.000 2.365 182 I HA 0.344 4.514 4.170 0.000 0.000 0.291 182 I C -1.817 174.262 176.117 -0.063 0.000 1.004 182 I CA -2.368 58.898 61.300 -0.057 0.000 1.311 182 I CB 1.346 39.261 38.000 -0.143 0.000 1.401 182 I HN -0.149 nan 8.210 nan 0.000 0.491 183 P HA 0.034 nan 4.420 nan 0.000 0.262 183 P C -0.864 176.374 177.300 -0.104 0.000 1.182 183 P CA 0.070 63.148 63.100 -0.038 0.000 0.761 183 P CB 0.445 32.143 31.700 -0.003 0.000 0.795 184 V N 4.620 124.452 119.914 -0.137 0.000 2.628 184 V HA 0.382 4.502 4.120 0.000 0.000 0.306 184 V C 0.012 175.963 176.094 -0.238 0.000 1.045 184 V CA -0.624 61.523 62.300 -0.255 0.000 0.905 184 V CB 2.409 33.955 31.823 -0.461 0.000 0.997 184 V HN 0.189 nan 8.190 nan 0.000 0.436 185 V N 5.499 125.215 119.914 -0.330 0.000 2.487 185 V HA 0.528 4.648 4.120 0.000 0.000 0.298 185 V C -0.255 175.587 176.094 -0.421 0.000 1.028 185 V CA -0.421 61.597 62.300 -0.471 0.000 0.860 185 V CB 1.656 32.977 31.823 -0.838 0.000 0.991 185 V HN 0.902 nan 8.190 nan 0.000 0.427 186 M N 4.970 124.368 119.600 -0.337 0.000 2.134 186 M HA 0.759 5.239 4.480 0.000 0.000 0.310 186 M C -0.372 175.792 176.300 -0.227 0.000 0.966 186 M CA -0.620 54.561 55.300 -0.198 0.000 0.922 186 M CB 1.473 34.071 32.600 -0.003 0.000 1.537 186 M HN 0.697 nan 8.290 nan 0.000 0.424 187 A N 4.599 127.292 122.820 -0.211 0.000 2.774 187 A HA 0.664 4.984 4.320 0.000 0.000 0.326 187 A C 0.265 177.796 177.584 -0.089 0.000 1.478 187 A CA -0.356 51.578 52.037 -0.172 0.000 1.099 187 A CB -0.418 18.474 19.000 -0.180 0.000 1.148 187 A HN 0.987 nan 8.150 nan 0.000 0.519 188 G N -0.039 108.718 108.800 -0.072 0.000 2.568 188 G HA2 0.443 4.403 3.960 0.000 0.000 0.293 188 G HA3 0.443 4.403 3.960 0.000 0.000 0.293 188 G C 0.856 175.712 174.900 -0.073 0.000 1.347 188 G CA -0.765 44.301 45.100 -0.057 0.000 1.039 188 G HN 0.505 nan 8.290 nan 0.000 0.523 189 L N -0.013 121.137 121.223 -0.121 0.000 2.191 189 L HA -0.077 4.263 4.340 0.000 0.000 0.212 189 L C 2.322 179.082 176.870 -0.184 0.000 1.103 189 L CA 0.998 55.658 54.840 -0.299 0.000 0.769 189 L CB -0.372 41.418 42.059 -0.448 0.000 0.908 189 L HN 0.522 nan 8.230 nan 0.000 0.438 190 D N -0.243 120.120 120.400 -0.061 0.000 2.133 190 D HA -0.211 4.429 4.640 0.000 0.000 0.195 190 D C 2.130 178.443 176.300 0.021 0.000 0.997 190 D CA 1.564 55.566 54.000 0.003 0.000 0.840 190 D CB -0.044 40.750 40.800 -0.010 0.000 0.947 190 D HN 0.270 nan 8.370 nan 0.000 0.452 191 V N 1.277 121.194 119.914 0.004 0.000 2.426 191 V HA -0.148 3.972 4.120 0.000 0.000 0.242 191 V C 2.743 178.826 176.094 -0.018 0.000 1.036 191 V CA 2.185 64.502 62.300 0.027 0.000 1.044 191 V CB -0.194 31.683 31.823 0.089 0.000 0.688 191 V HN 0.310 nan 8.190 nan 0.000 0.462 192 T N -2.826 111.703 114.554 -0.041 0.000 2.788 192 T HA -0.288 4.062 4.350 0.000 0.000 0.268 192 T C 1.675 176.306 174.700 -0.116 0.000 1.044 192 T CA 2.044 64.090 62.100 -0.090 0.000 1.139 192 T CB -0.922 67.976 68.868 0.050 0.000 0.867 192 T HN 0.734 nan 8.240 nan 0.000 0.454 193 H N 0.909 119.909 119.070 -0.117 0.000 2.521 193 H HA 0.111 4.667 4.556 0.000 0.000 0.286 193 H C 2.236 177.469 175.328 -0.159 0.000 1.034 193 H CA 0.736 56.664 56.048 -0.200 0.000 1.278 193 H CB 0.152 29.954 29.762 0.067 0.000 1.386 193 H HN 0.427 nan 8.280 nan 0.000 0.567 194 K N 0.497 120.913 120.400 0.028 0.000 2.243 194 K HA 0.108 4.428 4.320 0.000 0.000 0.201 194 K C 1.169 177.722 176.600 -0.078 0.000 1.051 194 K CA 0.390 56.678 56.287 0.001 0.000 0.970 194 K CB 0.553 33.057 32.500 0.007 0.000 0.755 194 K HN 0.054 nan 8.250 nan 0.000 0.465 195 A N 2.459 125.172 122.820 -0.179 0.000 3.074 195 A HA 0.065 4.385 4.320 0.000 0.000 0.251 195 A C -0.415 177.102 177.584 -0.113 0.000 1.695 195 A CA -0.147 51.714 52.037 -0.294 0.000 1.343 195 A CB -0.414 18.175 19.000 -0.685 0.000 1.078 195 A HN 0.216 nan 8.150 nan 0.000 0.644 196 Q N 0.489 120.275 119.800 -0.025 0.000 2.259 196 Q HA 0.394 4.734 4.340 0.000 0.000 0.249 196 Q C -0.531 175.559 176.000 0.151 0.000 0.914 196 Q CA -0.311 55.520 55.803 0.048 0.000 0.904 196 Q CB 1.547 30.351 28.738 0.110 0.000 1.213 196 Q HN 0.443 nan 8.270 nan 0.000 0.428 197 I N 3.240 123.922 120.570 0.187 0.000 2.307 197 I HA 0.200 4.370 4.170 0.000 0.000 0.289 197 I C 0.354 176.614 176.117 0.238 0.000 1.021 197 I CA -0.208 61.201 61.300 0.182 0.000 1.224 197 I CB 0.280 38.418 38.000 0.229 0.000 1.376 197 I HN 0.577 nan 8.210 nan 0.000 0.470 198 H N 4.012 123.086 119.070 0.007 0.000 2.546 198 H HA 0.181 4.737 4.556 0.000 0.000 0.365 198 H C 1.404 176.715 175.328 -0.027 0.000 1.220 198 H CA -0.762 55.285 56.048 -0.003 0.000 1.386 198 H CB 2.198 31.953 29.762 -0.012 0.000 1.510 198 H HN 0.464 nan 8.280 nan 0.000 0.591 199 V N -0.071 119.903 119.914 0.100 0.000 2.324 199 V HA -0.274 3.846 4.120 0.000 0.000 0.250 199 V C 1.479 177.573 176.094 0.001 0.000 1.060 199 V CA 1.973 64.296 62.300 0.038 0.000 1.042 199 V CB -0.556 31.278 31.823 0.018 0.000 0.650 199 V HN 0.664 nan 8.190 nan 0.000 0.450 200 E N 1.018 121.223 120.200 0.010 0.000 2.118 200 E HA -0.174 4.176 4.350 0.000 0.000 0.195 200 E C 1.969 178.486 176.600 -0.139 0.000 0.992 200 E CA 1.749 58.127 56.400 -0.038 0.000 0.804 200 E CB -0.531 29.164 29.700 -0.009 0.000 0.741 200 E HN 0.731 nan 8.360 nan 0.000 0.458 201 D N -0.209 120.075 120.400 -0.193 0.000 2.117 201 D HA -0.104 4.536 4.640 0.000 0.000 0.197 201 D C 1.831 177.670 176.300 -0.768 0.000 0.987 201 D CA 1.505 55.212 54.000 -0.489 0.000 0.829 201 D CB -0.512 40.031 40.800 -0.430 0.000 0.961 201 D HN 0.167 nan 8.370 nan 0.000 0.460 202 T N 1.510 115.844 114.554 -0.367 0.000 2.788 202 T HA -0.117 4.233 4.350 0.000 0.000 0.268 202 T C 1.658 176.308 174.700 -0.083 0.000 1.044 202 T CA 0.922 62.932 62.100 -0.149 0.000 1.139 202 T CB 0.015 68.909 68.868 0.043 0.000 0.867 202 T HN 0.089 nan 8.240 nan 0.000 0.454 203 E N 1.057 121.200 120.200 -0.095 0.000 2.106 203 E HA -0.064 4.286 4.350 0.000 0.000 0.192 203 E C 2.249 178.818 176.600 -0.052 0.000 0.984 203 E CA 0.764 57.139 56.400 -0.042 0.000 0.806 203 E CB -0.296 29.384 29.700 -0.032 0.000 0.750 203 E HN 0.455 nan 8.360 nan 0.000 0.458 204 R N -0.021 120.387 120.500 -0.152 0.000 2.070 204 R HA -0.143 4.197 4.340 0.000 0.000 0.233 204 R C 2.229 178.550 176.300 0.035 0.000 1.137 204 R CA 1.381 57.416 56.100 -0.109 0.000 0.945 204 R CB -0.268 29.904 30.300 -0.212 0.000 0.845 204 R HN 0.055 nan 8.270 nan 0.000 0.430 205 F N 0.914 120.875 119.950 0.018 0.000 2.095 205 F HA -0.154 4.373 4.527 0.000 0.000 0.298 205 F C 2.602 178.419 175.800 0.029 0.000 1.104 205 F CA 1.470 59.483 58.000 0.021 0.000 1.232 205 F CB -1.076 37.936 39.000 0.020 0.000 0.987 205 F HN 0.104 nan 8.300 nan 0.000 0.475 206 R N 0.569 121.193 120.500 0.205 0.000 2.120 206 R HA -0.086 4.254 4.340 0.000 0.000 0.234 206 R C 2.106 178.463 176.300 0.095 0.000 1.123 206 R CA 1.172 57.351 56.100 0.131 0.000 0.975 206 R CB -0.404 29.955 30.300 0.098 0.000 0.866 206 R HN 0.225 nan 8.270 nan 0.000 0.446 207 A N 0.587 123.455 122.820 0.080 0.000 2.168 207 A HA -0.007 4.313 4.320 0.000 0.000 0.215 207 A C 1.923 179.548 177.584 0.068 0.000 1.152 207 A CA 0.580 52.653 52.037 0.059 0.000 0.716 207 A CB -0.338 18.686 19.000 0.040 0.000 0.794 207 A HN 0.345 nan 8.150 nan 0.000 0.465 208 I N -0.733 119.894 120.570 0.094 0.000 2.361 208 I HA -0.099 4.071 4.170 0.000 0.000 0.251 208 I C 1.753 177.914 176.117 0.072 0.000 1.133 208 I CA 1.132 62.487 61.300 0.091 0.000 1.413 208 I CB -0.376 37.697 38.000 0.121 0.000 1.073 208 I HN 0.493 nan 8.210 nan 0.000 0.424 209 G N 2.481 111.323 108.800 0.070 0.000 2.204 209 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 209 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 209 G C -0.277 174.654 174.900 0.052 0.000 1.062 209 G CA 0.338 45.470 45.100 0.054 0.000 0.798 209 G HN 0.640 nan 8.290 nan 0.000 0.496 210 N N -1.979 116.759 118.700 0.063 0.000 2.405 210 N HA 0.774 5.514 4.740 0.000 0.000 0.285 210 N C -1.803 173.734 175.510 0.046 0.000 1.262 210 N CA -2.080 51.007 53.050 0.061 0.000 0.773 210 N CB 1.412 39.954 38.487 0.092 0.000 1.490 210 N HN -0.129 nan 8.380 nan 0.000 0.486 211 P HA -0.110 nan 4.420 nan 0.000 0.219 211 P C 0.924 178.207 177.300 -0.028 0.000 1.146 211 P CA 0.727 63.830 63.100 0.005 0.000 0.808 211 P CB 0.284 31.984 31.700 -0.000 0.000 0.779 212 V N -0.004 119.877 119.914 -0.055 0.000 2.379 212 V HA -0.171 3.949 4.120 0.000 0.000 0.243 212 V C 2.475 178.516 176.094 -0.088 0.000 1.035 212 V CA 2.227 64.430 62.300 -0.162 0.000 1.035 212 V CB -1.564 29.990 31.823 -0.448 0.000 0.673 212 V HN 0.231 nan 8.190 nan 0.000 0.457 213 S N -0.223 115.474 115.700 -0.005 0.000 2.399 213 S HA -0.222 4.248 4.470 0.000 0.000 0.231 213 S C 1.886 176.519 174.600 0.055 0.000 1.022 213 S CA 1.905 60.124 58.200 0.030 0.000 0.983 213 S CB -0.812 62.439 63.200 0.086 0.000 0.803 213 S HN 0.573 nan 8.310 nan 0.000 0.480 214 T N 3.056 117.637 114.554 0.044 0.000 2.737 214 T HA 0.067 4.417 4.350 0.000 0.000 0.265 214 T C 1.746 176.474 174.700 0.046 0.000 1.038 214 T CA 1.245 63.377 62.100 0.053 0.000 1.144 214 T CB -0.338 68.554 68.868 0.041 0.000 0.866 214 T HN 0.259 nan 8.240 nan 0.000 0.434 215 I N 1.317 121.892 120.570 0.008 0.000 2.127 215 I HA -0.134 4.036 4.170 0.000 0.000 0.241 215 I C 2.615 178.741 176.117 0.014 0.000 1.075 215 I CA 1.091 62.388 61.300 -0.005 0.000 1.334 215 I CB -1.550 36.415 38.000 -0.058 0.000 1.040 215 I HN 0.104 nan 8.210 nan 0.000 0.405 216 V N 1.419 121.327 119.914 -0.009 0.000 2.324 216 V HA -0.306 3.814 4.120 0.000 0.000 0.250 216 V C 2.802 178.962 176.094 0.111 0.000 1.060 216 V CA 1.998 64.301 62.300 0.005 0.000 1.042 216 V CB -1.207 30.559 31.823 -0.095 0.000 0.650 216 V HN 0.500 nan 8.190 nan 0.000 0.450 217 A N -0.717 122.192 122.820 0.147 0.000 1.930 217 A HA -0.213 4.107 4.320 0.000 0.000 0.217 217 A C 2.183 179.880 177.584 0.188 0.000 1.175 217 A CA 1.732 53.894 52.037 0.208 0.000 0.627 217 A CB -0.409 18.706 19.000 0.191 0.000 0.815 217 A HN 0.626 nan 8.150 nan 0.000 0.443 218 E N -0.212 120.082 120.200 0.157 0.000 2.107 218 E HA -0.071 4.279 4.350 0.000 0.000 0.191 218 E C 1.907 178.658 176.600 0.252 0.000 0.982 218 E CA 0.770 57.278 56.400 0.180 0.000 0.809 218 E CB -0.226 29.553 29.700 0.132 0.000 0.756 218 E HN 0.612 nan 8.360 nan 0.000 0.459 219 L N 0.601 121.956 121.223 0.220 0.000 2.046 219 L HA -0.221 4.119 4.340 0.000 0.000 0.208 219 L C 2.398 179.515 176.870 0.412 0.000 1.077 219 L CA 1.006 56.043 54.840 0.328 0.000 0.747 219 L CB -0.395 41.773 42.059 0.182 0.000 0.896 219 L HN 0.182 nan 8.230 nan 0.000 0.432 220 L N -0.737 120.668 121.223 0.303 0.000 2.083 220 L HA -0.224 4.116 4.340 0.000 0.000 0.209 220 L C 2.232 179.298 176.870 0.328 0.000 1.083 220 L CA 0.965 55.995 54.840 0.316 0.000 0.752 220 L CB -0.669 41.560 42.059 0.284 0.000 0.899 220 L HN 0.245 nan 8.230 nan 0.000 0.433 221 D N -0.002 120.571 120.400 0.288 0.000 2.108 221 D HA -0.258 4.382 4.640 0.000 0.000 0.190 221 D C 1.894 178.377 176.300 0.306 0.000 0.995 221 D CA 1.525 55.674 54.000 0.248 0.000 0.834 221 D CB -0.384 40.554 40.800 0.230 0.000 0.967 221 D HN 0.189 nan 8.370 nan 0.000 0.446 222 F N 0.392 120.514 119.950 0.287 0.000 2.043 222 F HA -0.260 4.267 4.527 0.000 0.000 0.297 222 F C 2.171 178.217 175.800 0.409 0.000 1.121 222 F CA 1.358 59.590 58.000 0.387 0.000 1.199 222 F CB -0.519 38.727 39.000 0.410 0.000 0.968 222 F HN -0.087 nan 8.300 nan 0.000 0.478 223 F N 0.882 121.070 119.950 0.395 0.000 2.025 223 F HA -0.337 4.190 4.527 0.000 0.000 0.297 223 F C 2.340 178.242 175.800 0.170 0.000 1.171 223 F CA 2.248 60.367 58.000 0.197 0.000 1.204 223 F CB -1.363 37.651 39.000 0.023 0.000 0.948 223 F HN 0.109 nan 8.300 nan 0.000 0.512 224 L N 0.596 121.860 121.223 0.069 0.000 2.064 224 L HA -0.279 4.061 4.340 0.000 0.000 0.216 224 L C 2.345 179.117 176.870 -0.164 0.000 1.077 224 L CA 2.540 57.326 54.840 -0.091 0.000 0.766 224 L CB -0.891 41.195 42.059 0.044 0.000 0.890 224 L HN 0.455 nan 8.230 nan 0.000 0.435 225 E N -1.089 119.015 120.200 -0.161 0.000 2.077 225 E HA -0.259 4.091 4.350 0.000 0.000 0.193 225 E C 1.620 177.878 176.600 -0.570 0.000 0.989 225 E CA 2.005 58.188 56.400 -0.361 0.000 0.800 225 E CB -0.367 29.078 29.700 -0.426 0.000 0.746 225 E HN 0.717 nan 8.360 nan 0.000 0.452 226 Y N -2.077 117.954 120.300 -0.448 0.000 2.449 226 Y HA 0.242 4.792 4.550 0.000 0.000 0.254 226 Y C 0.616 175.990 175.900 -0.878 0.000 1.140 226 Y CA 0.351 58.061 58.100 -0.650 0.000 1.272 226 Y CB 0.638 38.574 38.460 -0.874 0.000 1.114 226 Y HN 0.168 nan 8.280 nan 0.000 0.525 227 H N -1.386 117.501 119.070 -0.304 0.000 2.985 227 H HA 0.163 4.719 4.556 0.000 0.000 0.246 227 H C -0.307 174.770 175.328 -0.418 0.000 1.181 227 H CA -0.920 54.896 56.048 -0.387 0.000 0.972 227 H CB 0.064 29.465 29.762 -0.602 0.000 2.016 227 H HN 0.018 nan 8.280 nan 0.000 0.672 228 K N 0.902 121.163 120.400 -0.233 0.000 2.366 228 K HA 0.038 4.358 4.320 0.000 0.000 0.279 228 K C -0.860 175.721 176.600 -0.032 0.000 1.098 228 K CA -0.068 56.143 56.287 -0.126 0.000 1.087 228 K CB 0.425 32.860 32.500 -0.109 0.000 0.901 228 K HN 0.003 nan 8.250 nan 0.000 0.463 229 D N 3.750 124.184 120.400 0.057 0.000 2.342 229 D HA -0.009 4.631 4.640 0.000 0.000 0.260 229 D C 0.575 176.916 176.300 0.069 0.000 1.278 229 D CA 0.070 54.148 54.000 0.130 0.000 0.910 229 D CB 1.246 42.176 40.800 0.216 0.000 1.079 229 D HN 0.608 nan 8.370 nan 0.000 0.496 230 E N 2.141 122.364 120.200 0.039 0.000 2.299 230 E HA -0.092 4.258 4.350 0.000 0.000 0.193 230 E C 1.578 178.139 176.600 -0.064 0.000 0.998 230 E CA 0.836 57.221 56.400 -0.025 0.000 0.851 230 E CB 0.293 29.970 29.700 -0.038 0.000 0.795 230 E HN 0.453 nan 8.360 nan 0.000 0.492 231 K N -0.813 119.548 120.400 -0.065 0.000 2.186 231 K HA -0.057 4.263 4.320 0.000 0.000 0.202 231 K C 1.837 178.244 176.600 -0.323 0.000 1.052 231 K CA 0.613 56.767 56.287 -0.220 0.000 0.965 231 K CB -0.327 31.968 32.500 -0.341 0.000 0.746 231 K HN 0.148 nan 8.250 nan 0.000 0.457 232 W N 1.767 122.814 121.300 -0.422 0.000 2.519 232 W HA 0.040 4.700 4.660 0.000 0.000 0.266 232 W C 0.743 176.857 176.519 -0.675 0.000 1.253 232 W CA 1.614 58.531 57.345 -0.714 0.000 1.274 232 W CB -0.198 28.384 29.460 -1.464 0.000 1.114 232 W HN 0.481 nan 8.180 nan 0.000 0.596 233 G N 1.163 109.803 108.800 -0.268 0.000 2.273 233 G HA2 -0.321 3.639 3.960 0.000 0.000 0.280 233 G HA3 -0.321 3.639 3.960 0.000 0.000 0.280 233 G C -0.278 174.588 174.900 -0.057 0.000 1.047 233 G CA -0.333 44.682 45.100 -0.141 0.000 0.869 233 G HN -0.007 nan 8.290 nan 0.000 0.502 234 F N -0.986 118.992 119.950 0.048 0.000 2.471 234 F HA 0.342 4.869 4.527 0.000 0.000 0.353 234 F C 1.809 177.589 175.800 -0.034 0.000 1.113 234 F CA -0.436 57.566 58.000 0.004 0.000 1.262 234 F CB 0.983 39.969 39.000 -0.022 0.000 1.146 234 F HN -0.080 nan 8.300 nan 0.000 0.578 235 V N 1.882 121.880 119.914 0.140 0.000 2.453 235 V HA 0.037 4.157 4.120 0.000 0.000 0.247 235 V C 1.273 177.285 176.094 -0.137 0.000 1.048 235 V CA 1.771 64.022 62.300 -0.081 0.000 1.049 235 V CB -0.814 30.864 31.823 -0.241 0.000 0.672 235 V HN 0.899 nan 8.190 nan 0.000 0.457 236 G N -1.891 106.899 108.800 -0.016 0.000 2.866 236 G HA2 0.651 4.611 3.960 0.000 0.000 0.289 236 G HA3 0.651 4.611 3.960 0.000 0.000 0.289 236 G C -1.108 173.849 174.900 0.095 0.000 1.396 236 G CA -0.165 44.977 45.100 0.070 0.000 0.848 236 G HN 0.347 nan 8.290 nan 0.000 0.515 237 A N 1.289 124.176 122.820 0.113 0.000 2.409 237 A HA 0.670 4.990 4.320 0.000 0.000 0.267 237 A C -2.034 175.540 177.584 -0.016 0.000 1.127 237 A CA -1.122 50.980 52.037 0.108 0.000 0.795 237 A CB -0.036 19.161 19.000 0.328 0.000 1.061 237 A HN 0.391 nan 8.150 nan 0.000 0.502 238 P HA 0.109 nan 4.420 nan 0.000 0.266 238 P C -0.813 176.251 177.300 -0.393 0.000 1.195 238 P CA 0.012 62.847 63.100 -0.441 0.000 0.768 238 P CB 0.641 31.903 31.700 -0.731 0.000 0.838 239 L N 4.429 125.479 121.223 -0.288 0.000 2.353 239 L HA 0.265 4.605 4.340 0.000 0.000 0.270 239 L C 1.163 177.953 176.870 -0.133 0.000 1.003 239 L CA -0.236 54.536 54.840 -0.112 0.000 0.862 239 L CB 0.146 42.324 42.059 0.199 0.000 1.221 239 L HN 0.361 nan 8.230 nan 0.000 0.430 240 H N 1.846 120.900 119.070 -0.028 0.000 2.287 240 H HA 0.041 4.597 4.556 0.000 0.000 0.309 240 H C 0.465 175.785 175.328 -0.013 0.000 1.059 240 H CA 1.539 57.562 56.048 -0.043 0.000 1.357 240 H CB 0.350 30.073 29.762 -0.064 0.000 1.409 240 H HN 0.576 nan 8.280 nan 0.000 0.515 241 D N 0.935 121.416 120.400 0.136 0.000 2.117 241 D HA -0.086 4.554 4.640 0.000 0.000 0.197 241 D C -0.744 175.610 176.300 0.091 0.000 0.987 241 D CA 0.812 54.856 54.000 0.074 0.000 0.829 241 D CB -1.532 39.289 40.800 0.035 0.000 0.961 241 D HN 0.338 nan 8.370 nan 0.000 0.460 242 P HA -0.054 nan 4.420 nan 0.000 0.226 242 P C 1.086 178.576 177.300 0.316 0.000 1.146 242 P CA 0.613 63.836 63.100 0.205 0.000 0.773 242 P CB -0.117 31.725 31.700 0.236 0.000 0.772 243 C N -1.077 118.371 119.300 0.245 0.000 2.422 243 C HA -0.133 4.327 4.460 0.000 0.000 0.279 243 C C 2.767 177.770 174.990 0.022 0.000 1.305 243 C CA 1.941 61.066 59.018 0.178 0.000 1.757 243 C CB -1.879 25.870 27.740 0.015 0.000 1.962 243 C HN 0.390 nan 8.230 nan 0.000 0.499 244 T N 0.127 114.686 114.554 0.009 0.000 2.674 244 T HA -0.111 4.239 4.350 0.000 0.000 0.265 244 T C 1.602 176.350 174.700 0.080 0.000 1.039 244 T CA 1.458 63.548 62.100 -0.018 0.000 1.150 244 T CB -0.334 68.514 68.868 -0.033 0.000 0.864 244 T HN 0.295 nan 8.240 nan 0.000 0.427 245 I N 2.604 123.231 120.570 0.094 0.000 2.252 245 I HA 0.022 4.192 4.170 0.000 0.000 0.245 245 I C 3.184 179.382 176.117 0.134 0.000 1.102 245 I CA 1.110 62.465 61.300 0.093 0.000 1.385 245 I CB -1.852 36.183 38.000 0.058 0.000 1.064 245 I HN 0.374 nan 8.210 nan 0.000 0.414 246 A N -0.080 122.877 122.820 0.228 0.000 1.933 246 A HA -0.268 4.052 4.320 0.000 0.000 0.218 246 A C 2.249 180.035 177.584 0.336 0.000 1.175 246 A CA 1.581 53.825 52.037 0.346 0.000 0.628 246 A CB -1.259 18.151 19.000 0.684 0.000 0.814 246 A HN 0.605 nan 8.150 nan 0.000 0.444 247 W N 0.475 121.729 121.300 -0.077 0.000 2.388 247 W HA -0.081 4.579 4.660 0.000 0.000 0.294 247 W C 1.646 178.118 176.519 -0.078 0.000 1.212 247 W CA 1.624 58.801 57.345 -0.281 0.000 1.271 247 W CB -0.143 28.908 29.460 -0.681 0.000 1.126 247 W HN 0.247 nan 8.180 nan 0.000 0.535 248 L N -0.009 121.253 121.223 0.064 0.000 2.093 248 L HA -0.200 4.140 4.340 0.000 0.000 0.208 248 L C 2.371 179.159 176.870 -0.136 0.000 1.085 248 L CA 0.993 55.780 54.840 -0.088 0.000 0.755 248 L CB -0.798 41.289 42.059 0.047 0.000 0.904 248 L HN 0.067 nan 8.230 nan 0.000 0.435 249 L N -0.801 120.398 121.223 -0.040 0.000 2.068 249 L HA -0.048 4.292 4.340 0.000 0.000 0.204 249 L C 0.679 177.525 176.870 -0.041 0.000 1.076 249 L CA 1.021 55.841 54.840 -0.032 0.000 0.753 249 L CB -0.052 42.012 42.059 0.009 0.000 0.910 249 L HN 0.114 nan 8.230 nan 0.000 0.439 250 K N -0.038 120.369 120.400 0.010 0.000 2.920 250 K HA 0.242 4.562 4.320 0.000 0.000 0.175 250 K C -2.098 174.540 176.600 0.064 0.000 1.099 250 K CA -1.418 54.884 56.287 0.026 0.000 0.939 250 K CB 1.078 33.625 32.500 0.079 0.000 1.148 250 K HN -0.104 nan 8.250 nan 0.000 0.613 251 P HA -0.218 nan 4.420 nan 0.000 0.221 251 P C 0.944 178.296 177.300 0.088 0.000 1.145 251 P CA 1.206 64.148 63.100 -0.262 0.000 0.795 251 P CB 0.369 31.695 31.700 -0.625 0.000 0.775 252 E N 0.604 120.829 120.200 0.043 0.000 2.347 252 E HA -0.102 4.248 4.350 0.000 0.000 0.196 252 E C 1.940 178.575 176.600 0.058 0.000 1.008 252 E CA 0.527 56.960 56.400 0.055 0.000 0.852 252 E CB -1.081 28.628 29.700 0.015 0.000 0.783 252 E HN 0.308 nan 8.360 nan 0.000 0.505 253 L N -0.198 121.060 121.223 0.058 0.000 2.201 253 L HA 0.031 4.371 4.340 0.000 0.000 0.212 253 L C 0.740 177.431 176.870 -0.299 0.000 1.105 253 L CA 0.663 55.418 54.840 -0.142 0.000 0.775 253 L CB -0.191 41.713 42.059 -0.258 0.000 0.913 253 L HN -0.026 nan 8.230 nan 0.000 0.440 254 F N -1.201 118.821 119.950 0.120 0.000 2.440 254 F HA 0.314 4.841 4.527 0.000 0.000 0.328 254 F C 0.552 176.435 175.800 0.138 0.000 1.070 254 F CA -0.732 57.361 58.000 0.155 0.000 1.011 254 F CB 1.319 40.499 39.000 0.301 0.000 1.226 254 F HN -0.377 nan 8.300 nan 0.000 0.491 255 T N 1.155 115.879 114.554 0.284 0.000 2.797 255 T HA 0.598 4.948 4.350 0.000 0.000 0.279 255 T C -0.697 174.133 174.700 0.217 0.000 0.991 255 T CA -0.806 61.419 62.100 0.207 0.000 0.979 255 T CB 1.268 70.216 68.868 0.134 0.000 0.943 255 T HN 0.665 nan 8.240 nan 0.000 0.444 256 S N 0.874 116.688 115.700 0.191 0.000 2.588 256 S HA 0.856 5.326 4.470 0.000 0.000 0.275 256 S C -0.627 174.039 174.600 0.110 0.000 1.130 256 S CA -0.954 57.331 58.200 0.141 0.000 0.855 256 S CB 1.406 64.692 63.200 0.144 0.000 1.116 256 S HN 0.811 nan 8.310 nan 0.000 0.472 257 V N -1.378 118.581 119.914 0.075 0.000 2.769 257 V HA 0.718 4.838 4.120 0.000 0.000 0.312 257 V C -0.795 175.315 176.094 0.026 0.000 1.061 257 V CA -0.841 61.484 62.300 0.043 0.000 0.931 257 V CB 1.777 33.602 31.823 0.004 0.000 1.010 257 V HN 0.923 nan 8.190 nan 0.000 0.433 258 E N 3.995 124.216 120.200 0.036 0.000 2.046 258 E HA 0.542 4.892 4.350 0.000 0.000 0.279 258 E C -0.681 175.948 176.600 0.048 0.000 0.989 258 E CA -0.352 56.081 56.400 0.054 0.000 0.798 258 E CB 1.271 31.022 29.700 0.085 0.000 1.086 258 E HN 0.546 nan 8.360 nan 0.000 0.399 259 R N 1.478 121.993 120.500 0.026 0.000 2.855 259 R HA 0.318 4.658 4.340 0.000 0.000 0.266 259 R C -0.723 175.634 176.300 0.094 0.000 1.034 259 R CA -0.946 55.161 56.100 0.013 0.000 0.944 259 R CB 1.060 31.300 30.300 -0.100 0.000 1.219 259 R HN 0.442 nan 8.270 nan 0.000 0.474 260 W N 1.706 122.995 121.300 -0.019 0.000 2.266 260 W HA 0.395 5.055 4.660 0.000 0.000 0.317 260 W C -0.799 175.685 176.519 -0.058 0.000 1.310 260 W CA -0.011 57.331 57.345 -0.006 0.000 1.207 260 W CB 0.708 30.174 29.460 0.010 0.000 1.199 260 W HN 0.131 nan 8.180 nan 0.000 0.544 261 V N 6.903 126.098 119.914 -1.199 0.000 2.531 261 V HA 0.730 4.850 4.120 0.000 0.000 0.301 261 V C 0.409 175.349 176.094 -1.924 0.000 1.034 261 V CA -0.793 60.697 62.300 -1.351 0.000 0.865 261 V CB 1.130 32.352 31.823 -1.002 0.000 0.995 261 V HN 0.750 nan 8.190 nan 0.000 0.424 262 G N 2.788 110.517 108.800 -1.786 0.000 2.448 262 G HA2 0.644 4.604 3.960 0.000 0.000 0.324 262 G HA3 0.644 4.604 3.960 0.000 0.000 0.324 262 G C -1.219 173.345 174.900 -0.561 0.000 1.203 262 G CA -0.595 43.914 45.100 -0.984 0.000 0.954 262 G HN 0.527 nan 8.290 nan 0.000 0.480 263 V N 1.372 121.085 119.914 -0.335 0.000 2.398 263 V HA 0.285 4.405 4.120 0.000 0.000 0.286 263 V C 0.018 176.067 176.094 -0.075 0.000 1.026 263 V CA -0.764 61.413 62.300 -0.204 0.000 0.868 263 V CB 1.376 33.119 31.823 -0.132 0.000 0.982 263 V HN 0.816 nan 8.190 nan 0.000 0.443 264 E N 3.305 123.478 120.200 -0.045 0.000 2.290 264 E HA 0.244 4.594 4.350 0.000 0.000 0.277 264 E C 0.902 177.498 176.600 -0.006 0.000 1.035 264 E CA 0.382 56.782 56.400 0.000 0.000 0.873 264 E CB 1.227 30.942 29.700 0.025 0.000 1.029 264 E HN 0.832 nan 8.360 nan 0.000 0.419 265 T N 0.497 115.049 114.554 -0.004 0.000 3.004 265 T HA 0.124 4.474 4.350 0.000 0.000 0.266 265 T C 0.844 175.534 174.700 -0.018 0.000 0.986 265 T CA -0.041 62.046 62.100 -0.022 0.000 0.902 265 T CB 0.139 68.995 68.868 -0.021 0.000 1.118 265 T HN 0.461 nan 8.240 nan 0.000 0.522 266 Q N 0.777 120.575 119.800 -0.003 0.000 2.245 266 Q HA 0.341 4.681 4.340 0.000 0.000 0.236 266 Q C 1.179 177.173 176.000 -0.009 0.000 0.842 266 Q CA -0.297 55.502 55.803 -0.006 0.000 0.945 266 Q CB 0.871 29.608 28.738 -0.001 0.000 1.122 266 Q HN 0.580 nan 8.270 nan 0.000 0.506 267 G N 1.393 110.197 108.800 0.006 0.000 2.491 267 G HA2 -0.058 3.902 3.960 0.000 0.000 0.238 267 G HA3 -0.058 3.902 3.960 0.000 0.000 0.238 267 G C 0.426 175.304 174.900 -0.037 0.000 1.277 267 G CA -0.170 44.930 45.100 0.001 0.000 0.851 267 G HN 0.108 nan 8.290 nan 0.000 0.573 268 K N 0.536 120.857 120.400 -0.131 0.000 2.097 268 K HA -0.102 4.218 4.320 0.000 0.000 0.206 268 K C 0.913 177.369 176.600 -0.240 0.000 1.049 268 K CA 1.408 57.525 56.287 -0.283 0.000 0.933 268 K CB -0.137 32.038 32.500 -0.542 0.000 0.717 268 K HN 0.581 nan 8.250 nan 0.000 0.442 269 Y N -0.460 119.874 120.300 0.058 0.000 2.445 269 Y HA 0.140 4.690 4.550 0.000 0.000 0.247 269 Y C 1.112 177.062 175.900 0.084 0.000 1.129 269 Y CA 0.383 58.522 58.100 0.064 0.000 1.251 269 Y CB 1.014 39.500 38.460 0.044 0.000 1.176 269 Y HN 0.185 nan 8.280 nan 0.000 0.522 270 T N -3.595 111.085 114.554 0.211 0.000 3.170 270 T HA 0.196 4.546 4.350 0.000 0.000 0.288 270 T C 0.261 175.050 174.700 0.149 0.000 0.992 270 T CA -0.351 61.851 62.100 0.170 0.000 0.909 270 T CB -0.105 68.841 68.868 0.131 0.000 1.133 270 T HN 0.009 nan 8.240 nan 0.000 0.530 271 Q N 1.112 121.006 119.800 0.157 0.000 2.263 271 Q HA 0.394 4.734 4.340 0.000 0.000 0.289 271 Q C 1.336 177.429 176.000 0.156 0.000 1.061 271 Q CA 1.337 57.198 55.803 0.097 0.000 0.927 271 Q CB 0.234 28.980 28.738 0.014 0.000 1.154 271 Q HN 0.701 nan 8.270 nan 0.000 0.378 272 G N 2.469 111.306 108.800 0.061 0.000 2.175 272 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 272 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 272 G C 0.153 175.104 174.900 0.085 0.000 0.982 272 G CA 0.072 45.222 45.100 0.082 0.000 0.641 272 G HN 0.593 nan 8.290 nan 0.000 0.527 273 M N 2.971 122.616 119.600 0.074 0.000 2.239 273 M HA 0.440 4.920 4.480 0.000 0.000 0.348 273 M C 1.074 177.341 176.300 -0.054 0.000 1.239 273 M CA 0.882 56.203 55.300 0.036 0.000 1.114 273 M CB 0.458 33.085 32.600 0.046 0.000 1.641 273 M HN 0.471 nan 8.290 nan 0.000 0.453 274 T N 3.004 117.502 114.554 -0.094 0.000 2.747 274 T HA 0.431 4.781 4.350 0.000 0.000 0.301 274 T C -0.289 174.284 174.700 -0.212 0.000 0.952 274 T CA -0.980 60.980 62.100 -0.234 0.000 0.983 274 T CB 0.067 68.776 68.868 -0.265 0.000 0.930 274 T HN 0.450 nan 8.240 nan 0.000 0.494 275 V N 5.145 124.906 119.914 -0.256 0.000 2.389 275 V HA 0.282 4.402 4.120 0.000 0.000 0.264 275 V C 0.211 176.158 176.094 -0.246 0.000 1.049 275 V CA -0.588 61.621 62.300 -0.151 0.000 0.932 275 V CB 0.876 32.683 31.823 -0.027 0.000 1.011 275 V HN 0.831 nan 8.190 nan 0.000 0.475 276 V N 4.143 123.983 119.914 -0.123 0.000 2.398 276 V HA 0.297 4.417 4.120 0.000 0.000 0.286 276 V C 0.139 176.259 176.094 0.043 0.000 1.026 276 V CA -0.564 61.670 62.300 -0.109 0.000 0.868 276 V CB 1.847 33.614 31.823 -0.094 0.000 0.982 276 V HN 0.864 nan 8.190 nan 0.000 0.443 277 D N 2.890 123.362 120.400 0.120 0.000 2.619 277 D HA 0.072 4.712 4.640 0.000 0.000 0.224 277 D C 0.744 177.004 176.300 -0.067 0.000 1.133 277 D CA -0.168 53.925 54.000 0.155 0.000 1.017 277 D CB 0.001 40.996 40.800 0.326 0.000 1.077 277 D HN 0.560 nan 8.370 nan 0.000 0.503 278 Y N 1.613 121.779 120.300 -0.222 0.000 2.224 278 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 278 Y C 0.545 176.044 175.900 -0.670 0.000 1.146 278 Y CA 1.622 59.437 58.100 -0.474 0.000 1.182 278 Y CB 0.033 38.168 38.460 -0.541 0.000 0.983 278 Y HN 0.307 nan 8.280 nan 0.000 0.524 279 Y N -1.823 118.432 120.300 -0.074 0.000 2.571 279 Y HA 0.164 4.714 4.550 0.000 0.000 0.275 279 Y C -0.611 175.312 175.900 0.037 0.000 1.179 279 Y CA -0.821 57.256 58.100 -0.039 0.000 1.242 279 Y CB -0.778 37.751 38.460 0.115 0.000 1.126 279 Y HN 0.063 nan 8.280 nan 0.000 0.524 280 Y N -1.107 119.261 120.300 0.113 0.000 3.125 280 Y HA -0.263 4.287 4.550 0.000 0.000 0.200 280 Y C 0.711 176.660 175.900 0.082 0.000 1.373 280 Y CA -0.212 57.933 58.100 0.075 0.000 1.180 280 Y CB -2.092 36.391 38.460 0.038 0.000 1.381 280 Y HN 0.242 nan 8.280 nan 0.000 0.501 281 L N -1.090 120.249 121.223 0.192 0.000 2.477 281 L HA 0.076 4.416 4.340 0.000 0.000 0.220 281 L C 1.488 178.399 176.870 0.068 0.000 1.106 281 L CA 0.891 55.811 54.840 0.133 0.000 0.851 281 L CB 0.033 42.170 42.059 0.130 0.000 0.994 281 L HN 0.515 nan 8.230 nan 0.000 0.462 282 T N -3.578 111.000 114.554 0.040 0.000 2.897 282 T HA 0.370 4.720 4.350 0.000 0.000 0.278 282 T C 1.238 175.888 174.700 -0.083 0.000 0.981 282 T CA -0.059 61.993 62.100 -0.079 0.000 0.973 282 T CB 1.762 70.479 68.868 -0.253 0.000 1.092 282 T HN 0.080 nan 8.240 nan 0.000 0.543 283 G N 0.457 109.170 108.800 -0.146 0.000 2.598 283 G HA2 0.016 3.976 3.960 0.000 0.000 0.215 283 G HA3 0.016 3.976 3.960 0.000 0.000 0.215 283 G C 0.452 175.267 174.900 -0.141 0.000 1.131 283 G CA -0.280 44.751 45.100 -0.116 0.000 0.785 283 G HN 0.684 nan 8.290 nan 0.000 0.539 284 N N 0.957 119.493 118.700 -0.273 0.000 2.497 284 N HA 0.221 4.961 4.740 0.000 0.000 0.271 284 N C 0.001 175.459 175.510 -0.086 0.000 1.142 284 N CA -0.125 52.692 53.050 -0.387 0.000 0.965 284 N CB 1.233 38.991 38.487 -1.216 0.000 1.077 284 N HN -0.071 nan 8.380 nan 0.000 0.462 285 K N 2.801 123.199 120.400 -0.003 0.000 2.447 285 K HA 0.157 4.477 4.320 0.000 0.000 0.281 285 K C -2.285 174.469 176.600 0.258 0.000 1.031 285 K CA -1.136 55.220 56.287 0.115 0.000 1.019 285 K CB 0.025 32.582 32.500 0.095 0.000 0.918 285 K HN 0.327 nan 8.250 nan 0.000 0.476 286 P HA -0.051 nan 4.420 nan 0.000 0.261 286 P C -0.613 176.820 177.300 0.223 0.000 1.173 286 P CA 0.315 63.573 63.100 0.264 0.000 0.760 286 P CB 0.435 32.254 31.700 0.197 0.000 0.783 287 N N 1.336 120.160 118.700 0.208 0.000 2.170 287 N HA 0.367 5.107 4.740 0.000 0.000 0.222 287 N C -0.469 175.105 175.510 0.106 0.000 1.218 287 N CA -0.404 52.741 53.050 0.157 0.000 0.889 287 N CB 0.591 39.195 38.487 0.195 0.000 1.083 287 N HN 0.313 nan 8.380 nan 0.000 0.520 288 A N -0.678 122.192 122.820 0.083 0.000 2.594 288 A HA 0.710 5.030 4.320 0.000 0.000 0.295 288 A C -1.252 176.338 177.584 0.010 0.000 1.071 288 A CA -0.566 51.502 52.037 0.053 0.000 0.685 288 A CB 1.046 20.146 19.000 0.167 0.000 1.285 288 A HN 0.018 nan 8.150 nan 0.000 0.405 289 T N 1.604 116.126 114.554 -0.054 0.000 2.756 289 T HA 0.514 4.864 4.350 0.000 0.000 0.290 289 T C -0.592 174.026 174.700 -0.137 0.000 0.985 289 T CA -0.151 61.901 62.100 -0.079 0.000 0.955 289 T CB 0.637 69.441 68.868 -0.108 0.000 0.930 289 T HN 0.545 nan 8.240 nan 0.000 0.451 290 V N 5.698 125.569 119.914 -0.072 0.000 2.370 290 V HA 0.377 4.497 4.120 0.000 0.000 0.283 290 V C 0.295 176.356 176.094 -0.056 0.000 1.023 290 V CA -0.810 61.446 62.300 -0.073 0.000 0.857 290 V CB 1.191 32.997 31.823 -0.029 0.000 0.985 290 V HN 0.885 nan 8.190 nan 0.000 0.443 291 M N 4.605 124.141 119.600 -0.106 0.000 2.217 291 M HA 0.230 4.711 4.480 0.000 0.000 0.354 291 M C 0.738 177.057 176.300 0.030 0.000 1.225 291 M CA 0.036 55.318 55.300 -0.031 0.000 1.137 291 M CB 1.278 33.816 32.600 -0.103 0.000 1.576 291 M HN 0.668 nan 8.290 nan 0.000 0.461 292 V N -2.246 117.720 119.914 0.087 0.000 3.485 292 V HA 0.443 4.563 4.120 0.000 0.000 0.280 292 V C -0.261 175.879 176.094 0.077 0.000 1.495 292 V CA 0.031 62.371 62.300 0.066 0.000 1.018 292 V CB 0.680 32.545 31.823 0.070 0.000 0.818 292 V HN 0.806 nan 8.190 nan 0.000 0.436 293 D N -0.913 119.555 120.400 0.113 0.000 2.609 293 D HA 0.652 5.292 4.640 0.000 0.000 0.239 293 D C -1.662 174.670 176.300 0.054 0.000 1.229 293 D CA -0.054 53.989 54.000 0.073 0.000 0.808 293 D CB 2.948 43.781 40.800 0.056 0.000 1.448 293 D HN 0.102 nan 8.370 nan 0.000 0.433 294 V N 1.213 121.080 119.914 -0.077 0.000 2.925 294 V HA 0.420 4.540 4.120 0.000 0.000 0.311 294 V C -1.451 174.512 176.094 -0.218 0.000 1.104 294 V CA -0.747 61.363 62.300 -0.316 0.000 0.954 294 V CB 2.174 33.692 31.823 -0.508 0.000 1.022 294 V HN 0.591 nan 8.190 nan 0.000 0.427 295 D N 4.666 124.918 120.400 -0.248 0.000 2.402 295 D HA 0.169 4.809 4.640 0.000 0.000 0.235 295 D C 1.085 177.337 176.300 -0.080 0.000 1.226 295 D CA 0.194 54.120 54.000 -0.123 0.000 0.918 295 D CB 0.736 41.476 40.800 -0.099 0.000 1.043 295 D HN 0.622 nan 8.370 nan 0.000 0.506 296 R N 2.754 123.226 120.500 -0.048 0.000 2.083 296 R HA -0.228 4.112 4.340 0.000 0.000 0.237 296 R C 1.614 177.950 176.300 0.061 0.000 1.137 296 R CA 1.480 57.585 56.100 0.008 0.000 0.951 296 R CB 0.089 30.375 30.300 -0.022 0.000 0.851 296 R HN 0.359 nan 8.270 nan 0.000 0.434 297 Q N -0.171 119.629 119.800 0.001 0.000 2.061 297 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 297 Q C 1.865 177.878 176.000 0.022 0.000 0.984 297 Q CA 2.260 58.060 55.803 -0.006 0.000 0.846 297 Q CB -0.865 27.860 28.738 -0.021 0.000 0.902 297 Q HN 0.489 nan 8.270 nan 0.000 0.421 298 G N -0.463 108.350 108.800 0.021 0.000 2.440 298 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 298 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 298 G C 1.318 176.256 174.900 0.064 0.000 1.154 298 G CA 0.806 45.920 45.100 0.024 0.000 0.767 298 G HN 0.467 nan 8.290 nan 0.000 0.552 299 F N 1.439 121.350 119.950 -0.064 0.000 2.102 299 F HA -0.103 4.424 4.527 0.000 0.000 0.298 299 F C 2.679 178.511 175.800 0.052 0.000 1.105 299 F CA 1.532 59.520 58.000 -0.020 0.000 1.239 299 F CB -0.400 38.568 39.000 -0.053 0.000 0.991 299 F HN 0.010 nan 8.300 nan 0.000 0.474 300 V N 0.636 120.552 119.914 0.004 0.000 2.343 300 V HA -0.303 3.817 4.120 0.000 0.000 0.247 300 V C 2.145 178.266 176.094 0.046 0.000 1.051 300 V CA 2.187 64.498 62.300 0.018 0.000 1.036 300 V CB -0.796 31.049 31.823 0.037 0.000 0.654 300 V HN 0.296 nan 8.190 nan 0.000 0.451 301 D N -0.087 120.324 120.400 0.018 0.000 2.117 301 D HA -0.154 4.486 4.640 0.000 0.000 0.197 301 D C 2.005 178.304 176.300 -0.002 0.000 0.987 301 D CA 1.154 55.168 54.000 0.023 0.000 0.829 301 D CB -0.342 40.466 40.800 0.013 0.000 0.961 301 D HN 0.341 nan 8.370 nan 0.000 0.460 302 L N 0.709 121.906 121.223 -0.043 0.000 2.012 302 L HA -0.166 4.174 4.340 0.000 0.000 0.210 302 L C 2.098 178.899 176.870 -0.116 0.000 1.073 302 L CA 1.370 56.171 54.840 -0.065 0.000 0.748 302 L CB -0.708 41.320 42.059 -0.052 0.000 0.891 302 L HN 0.013 nan 8.230 nan 0.000 0.431 303 L N -0.262 120.831 121.223 -0.217 0.000 2.012 303 L HA -0.135 4.205 4.340 0.000 0.000 0.210 303 L C 2.571 179.308 176.870 -0.220 0.000 1.073 303 L CA 2.248 56.900 54.840 -0.315 0.000 0.748 303 L CB -1.586 40.153 42.059 -0.534 0.000 0.891 303 L HN 0.392 nan 8.230 nan 0.000 0.431 304 A N -1.084 121.729 122.820 -0.013 0.000 1.897 304 A HA -0.233 4.087 4.320 0.000 0.000 0.215 304 A C 2.090 179.705 177.584 0.053 0.000 1.181 304 A CA 1.554 53.656 52.037 0.109 0.000 0.620 304 A CB -0.793 18.385 19.000 0.296 0.000 0.821 304 A HN 0.513 nan 8.150 nan 0.000 0.443 305 D N -0.512 119.905 120.400 0.028 0.000 2.104 305 D HA -0.176 4.464 4.640 0.000 0.000 0.194 305 D C 2.074 178.380 176.300 0.010 0.000 0.994 305 D CA 1.322 55.332 54.000 0.018 0.000 0.830 305 D CB -0.016 40.788 40.800 0.007 0.000 0.959 305 D HN 0.202 nan 8.370 nan 0.000 0.452 306 R N -0.137 120.351 120.500 -0.020 0.000 2.148 306 R HA 0.057 4.397 4.340 0.000 0.000 0.223 306 R C 2.441 178.756 176.300 0.025 0.000 1.088 306 R CA 0.175 56.258 56.100 -0.028 0.000 0.985 306 R CB -0.723 29.530 30.300 -0.079 0.000 0.880 306 R HN 0.371 nan 8.270 nan 0.000 0.451 307 L N 0.951 122.199 121.223 0.041 0.000 2.265 307 L HA -0.136 4.204 4.340 0.000 0.000 0.215 307 L C 2.085 179.067 176.870 0.186 0.000 1.117 307 L CA 1.228 56.158 54.840 0.150 0.000 0.782 307 L CB -0.272 41.812 42.059 0.041 0.000 0.914 307 L HN 0.121 nan 8.230 nan 0.000 0.441 308 K N -0.531 119.930 120.400 0.101 0.000 2.283 308 K HA -0.190 4.130 4.320 0.000 0.000 0.202 308 K C 1.960 178.582 176.600 0.037 0.000 1.048 308 K CA 1.060 57.389 56.287 0.070 0.000 0.948 308 K CB -0.245 32.279 32.500 0.040 0.000 0.742 308 K HN 0.171 nan 8.250 nan 0.000 0.458 309 F N 0.883 120.719 119.950 -0.190 0.000 2.192 309 F HA -0.260 4.267 4.527 0.000 0.000 0.301 309 F C 1.113 176.664 175.800 -0.416 0.000 1.079 309 F CA 1.493 59.269 58.000 -0.373 0.000 1.303 309 F CB -0.032 38.610 39.000 -0.596 0.000 1.024 309 F HN 0.002 nan 8.300 nan 0.000 0.494 310 Y N 0.365 120.744 120.300 0.133 0.000 2.470 310 Y HA 0.467 5.017 4.550 0.000 0.000 0.284 310 Y C 1.405 177.294 175.900 -0.020 0.000 1.188 310 Y CA -0.414 57.718 58.100 0.053 0.000 1.269 310 Y CB -1.337 37.187 38.460 0.107 0.000 1.094 310 Y HN 0.115 nan 8.280 nan 0.000 0.518 311 A N 0.000 122.838 122.820 0.030 0.000 2.254 311 A HA 0.000 4.320 4.320 0.000 0.000 0.244 311 A CA 0.000 52.041 52.037 0.007 0.000 0.836 311 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486