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 1fjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIIVISGCA TGIGAATRKV LEAAGHQIVG IDIRDAEVIA DLSTAEGRKQ DATA SEQUENCE AIADVLAKCS KGMDGLVLCA GLGPQTKVLG NVVSVNYFGA TELMDAFLPA DATA SEQUENCE LKKGHQPAAV VISSVASAHL AFDKNPLALA LEAGEEAKAR AIVEHAGEQG DATA SEQUENCE GNLAYAGSKN ALTVAVRKRA AAWGEAGVRL NTIAPGAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXFV PPMGRRAEPS EMASVIAFLM SPAASYVHGA QIVIDGGIDA DATA SEQUENCE VMRPTQF 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 S N 1.984 117.721 115.700 0.061 0.000 2.466 2 S HA 0.687 5.150 4.470 -0.013 0.000 0.313 2 S C -0.653 174.041 174.600 0.156 0.000 1.078 2 S CA -0.473 57.812 58.200 0.142 0.000 1.115 2 S CB -0.364 62.986 63.200 0.249 0.000 1.006 2 S HN 0.247 nan 8.310 nan 0.000 0.487 3 I N 5.531 126.140 120.570 0.065 0.000 2.395 3 I HA 0.377 4.540 4.170 -0.013 0.000 0.289 3 I C -0.245 175.851 176.117 -0.034 0.000 1.023 3 I CA -0.545 60.764 61.300 0.015 0.000 1.350 3 I CB 1.011 38.995 38.000 -0.026 0.000 1.409 3 I HN 0.400 nan 8.210 nan 0.000 0.507 4 I N 7.073 127.609 120.570 -0.055 0.000 2.418 4 I HA 0.297 4.460 4.170 -0.013 0.000 0.287 4 I C -0.132 175.936 176.117 -0.082 0.000 1.008 4 I CA -0.637 60.598 61.300 -0.107 0.000 1.104 4 I CB 1.768 39.666 38.000 -0.171 0.000 1.264 4 I HN 0.140 nan 8.210 nan 0.000 0.438 5 V N 7.581 127.435 119.914 -0.099 0.000 2.465 5 V HA 0.442 4.554 4.120 -0.013 0.000 0.279 5 V C 0.233 176.306 176.094 -0.035 0.000 1.045 5 V CA -0.297 61.945 62.300 -0.098 0.000 0.938 5 V CB 1.816 33.511 31.823 -0.213 0.000 0.986 5 V HN 0.436 nan 8.190 nan 0.000 0.467 6 I N 4.475 125.038 120.570 -0.010 0.000 2.468 6 I HA 0.351 4.513 4.170 -0.013 0.000 0.285 6 I C 0.184 176.321 176.117 0.034 0.000 1.039 6 I CA -0.275 61.033 61.300 0.013 0.000 1.074 6 I CB 2.173 40.176 38.000 0.005 0.000 1.228 6 I HN 0.681 nan 8.210 nan 0.000 0.436 7 S N 3.586 119.317 115.700 0.052 0.000 2.610 7 S HA 0.641 5.103 4.470 -0.013 0.000 0.273 7 S C 0.977 175.602 174.600 0.041 0.000 1.274 7 S CA 0.198 58.433 58.200 0.059 0.000 1.023 7 S CB 1.594 64.839 63.200 0.076 0.000 0.962 7 S HN 1.198 nan 8.310 nan 0.000 0.523 8 G N 0.335 109.159 108.800 0.040 0.000 2.221 8 G HA2 -0.322 3.631 3.960 -0.013 0.000 0.265 8 G HA3 -0.322 3.631 3.960 -0.013 0.000 0.265 8 G C 0.862 175.780 174.900 0.029 0.000 1.041 8 G CA 0.345 45.466 45.100 0.035 0.000 0.807 8 G HN 1.915 nan 8.290 nan 0.000 0.502 9 C N -1.961 117.355 119.300 0.027 0.000 2.437 9 C HA 0.491 4.943 4.460 -0.013 0.000 0.283 9 C C 3.016 178.018 174.990 0.020 0.000 1.424 9 C CA 0.866 59.897 59.018 0.022 0.000 1.782 9 C CB -1.019 26.733 27.740 0.019 0.000 1.833 9 C HN 1.403 nan 8.230 nan 0.000 0.532 10 A N 1.298 124.131 122.820 0.021 0.000 1.969 10 A HA 0.239 4.551 4.320 -0.013 0.000 0.218 10 A C 1.400 178.995 177.584 0.018 0.000 1.169 10 A CA 1.984 54.032 52.037 0.019 0.000 0.635 10 A CB -0.701 18.311 19.000 0.020 0.000 0.810 10 A HN 0.870 nan 8.150 nan 0.000 0.445 11 T N -6.503 108.064 114.554 0.020 0.000 2.778 11 T HA 0.578 4.920 4.350 -0.013 0.000 0.293 11 T C 0.933 175.645 174.700 0.020 0.000 1.144 11 T CA 0.301 62.412 62.100 0.019 0.000 1.010 11 T CB 0.872 69.752 68.868 0.019 0.000 1.325 11 T HN 1.847 nan 8.240 nan 0.000 0.515 12 G N 0.816 109.628 108.800 0.020 0.000 2.661 12 G HA2 -0.299 3.654 3.960 -0.013 0.000 0.327 12 G HA3 -0.299 3.654 3.960 -0.013 0.000 0.327 12 G C 0.982 175.895 174.900 0.021 0.000 1.320 12 G CA 0.775 45.888 45.100 0.021 0.000 0.997 12 G HN 1.105 nan 8.290 nan 0.000 0.543 13 I N 1.667 122.251 120.570 0.023 0.000 2.286 13 I HA -0.075 4.088 4.170 -0.013 0.000 0.248 13 I C 3.117 179.246 176.117 0.020 0.000 1.115 13 I CA 1.702 63.015 61.300 0.022 0.000 1.392 13 I CB -0.842 37.173 38.000 0.025 0.000 1.065 13 I HN 0.604 nan 8.210 nan 0.000 0.418 14 G N 0.701 109.513 108.800 0.021 0.000 2.440 14 G HA2 -0.260 3.693 3.960 -0.013 0.000 0.218 14 G HA3 -0.260 3.693 3.960 -0.013 0.000 0.218 14 G C 1.870 176.780 174.900 0.017 0.000 1.154 14 G CA 0.916 46.027 45.100 0.020 0.000 0.767 14 G HN 0.498 nan 8.290 nan 0.000 0.552 15 A N 1.107 123.938 122.820 0.018 0.000 1.898 15 A HA 0.322 4.634 4.320 -0.013 0.000 0.216 15 A C 2.824 180.417 177.584 0.014 0.000 1.181 15 A CA 2.195 54.241 52.037 0.016 0.000 0.620 15 A CB -0.803 18.206 19.000 0.015 0.000 0.819 15 A HN 0.805 nan 8.150 nan 0.000 0.442 16 A N -1.009 121.819 122.820 0.013 0.000 1.933 16 A HA -0.078 4.235 4.320 -0.013 0.000 0.218 16 A C 2.276 179.867 177.584 0.012 0.000 1.175 16 A CA 2.269 54.312 52.037 0.010 0.000 0.628 16 A CB -1.156 17.849 19.000 0.008 0.000 0.814 16 A HN 0.428 nan 8.150 nan 0.000 0.444 17 T N -0.906 113.657 114.554 0.014 0.000 2.857 17 T HA -0.099 4.244 4.350 -0.013 0.000 0.266 17 T C 2.038 176.749 174.700 0.018 0.000 1.048 17 T CA 1.381 63.491 62.100 0.016 0.000 1.139 17 T CB -0.193 68.682 68.868 0.012 0.000 0.874 17 T HN 0.608 nan 8.240 nan 0.000 0.455 18 R N 1.313 121.823 120.500 0.017 0.000 2.081 18 R HA -0.062 4.271 4.340 -0.013 0.000 0.235 18 R C 2.411 178.727 176.300 0.026 0.000 1.131 18 R CA 1.576 57.688 56.100 0.020 0.000 0.960 18 R CB -0.132 30.178 30.300 0.017 0.000 0.856 18 R HN 0.265 nan 8.270 nan 0.000 0.436 19 K N -0.052 120.360 120.400 0.020 0.000 2.026 19 K HA -0.106 4.206 4.320 -0.013 0.000 0.208 19 K C 1.838 178.453 176.600 0.024 0.000 1.048 19 K CA 1.710 58.008 56.287 0.019 0.000 0.929 19 K CB 0.047 32.554 32.500 0.011 0.000 0.713 19 K HN 0.101 nan 8.250 nan 0.000 0.439 20 V N 1.708 121.638 119.914 0.026 0.000 2.307 20 V HA -0.234 3.878 4.120 -0.013 0.000 0.245 20 V C 2.299 178.430 176.094 0.061 0.000 1.045 20 V CA 1.555 63.875 62.300 0.034 0.000 1.024 20 V CB -0.368 31.474 31.823 0.030 0.000 0.651 20 V HN 0.324 nan 8.190 nan 0.000 0.449 21 L N -0.470 120.799 121.223 0.076 0.000 2.141 21 L HA -0.133 4.200 4.340 -0.013 0.000 0.209 21 L C 2.526 179.494 176.870 0.164 0.000 1.094 21 L CA 1.366 56.296 54.840 0.149 0.000 0.763 21 L CB -0.561 41.550 42.059 0.087 0.000 0.908 21 L HN 0.390 nan 8.230 nan 0.000 0.437 22 E N 0.302 120.556 120.200 0.089 0.000 2.106 22 E HA -0.173 4.170 4.350 -0.013 0.000 0.192 22 E C 2.287 178.906 176.600 0.033 0.000 0.984 22 E CA 1.020 57.458 56.400 0.063 0.000 0.806 22 E CB -0.055 29.669 29.700 0.039 0.000 0.750 22 E HN 0.478 nan 8.360 nan 0.000 0.458 23 A N 1.083 123.921 122.820 0.030 0.000 2.015 23 A HA 0.002 4.314 4.320 -0.013 0.000 0.219 23 A C 2.205 179.788 177.584 -0.002 0.000 1.163 23 A CA 1.254 53.298 52.037 0.011 0.000 0.646 23 A CB -0.246 18.761 19.000 0.013 0.000 0.806 23 A HN 0.252 nan 8.150 nan 0.000 0.448 24 A N -1.705 121.124 122.820 0.014 0.000 2.235 24 A HA 0.401 4.713 4.320 -0.013 0.000 0.208 24 A C 1.759 179.229 177.584 -0.190 0.000 1.172 24 A CA 1.211 53.229 52.037 -0.031 0.000 0.786 24 A CB -0.928 18.121 19.000 0.082 0.000 0.804 24 A HN 1.804 nan 8.150 nan 0.000 0.479 25 G N -1.575 107.141 108.800 -0.140 0.000 2.175 25 G HA2 -0.206 3.747 3.960 -0.013 0.000 0.244 25 G HA3 -0.206 3.747 3.960 -0.013 0.000 0.244 25 G C 0.103 174.883 174.900 -0.199 0.000 0.982 25 G CA 0.193 45.188 45.100 -0.175 0.000 0.641 25 G HN 0.663 nan 8.290 nan 0.000 0.527 26 H N 0.501 119.574 119.070 0.004 0.000 2.562 26 H HA 0.394 4.942 4.556 -0.013 0.000 0.352 26 H C 0.509 175.835 175.328 -0.003 0.000 1.125 26 H CA 0.307 56.356 56.048 0.002 0.000 1.379 26 H CB 1.054 30.818 29.762 0.003 0.000 1.464 26 H HN 0.442 nan 8.280 nan 0.000 0.563 27 Q N 2.865 122.742 119.800 0.129 0.000 2.274 27 Q HA 0.231 4.563 4.340 -0.013 0.000 0.256 27 Q C -0.869 175.161 176.000 0.049 0.000 0.927 27 Q CA -0.759 55.080 55.803 0.060 0.000 0.939 27 Q CB 0.452 29.211 28.738 0.034 0.000 1.201 27 Q HN 0.413 nan 8.270 nan 0.000 0.426 28 I N 4.501 125.090 120.570 0.031 0.000 2.359 28 I HA 0.262 4.424 4.170 -0.013 0.000 0.294 28 I C -0.333 175.781 176.117 -0.005 0.000 0.987 28 I CA -0.728 60.579 61.300 0.011 0.000 1.225 28 I CB 1.575 39.584 38.000 0.017 0.000 1.366 28 I HN 0.399 nan 8.210 nan 0.000 0.466 29 V N 5.935 125.834 119.914 -0.025 0.000 2.284 29 V HA 0.500 4.613 4.120 -0.013 0.000 0.274 29 V C 0.700 176.780 176.094 -0.024 0.000 1.023 29 V CA -0.558 61.723 62.300 -0.032 0.000 0.808 29 V CB 1.163 32.947 31.823 -0.065 0.000 1.035 29 V HN 0.922 nan 8.190 nan 0.000 0.445 30 G N 4.663 113.460 108.800 -0.004 0.000 2.448 30 G HA2 0.725 4.678 3.960 -0.013 0.000 0.285 30 G HA3 0.725 4.678 3.960 -0.013 0.000 0.285 30 G C -0.712 174.200 174.900 0.020 0.000 1.176 30 G CA -0.485 44.620 45.100 0.009 0.000 0.852 30 G HN 0.599 nan 8.290 nan 0.000 0.530 31 I N 1.473 122.064 120.570 0.035 0.000 2.439 31 I HA 0.432 4.595 4.170 -0.013 0.000 0.285 31 I C -0.961 175.183 176.117 0.045 0.000 1.021 31 I CA -0.529 60.801 61.300 0.049 0.000 1.091 31 I CB 2.110 40.158 38.000 0.081 0.000 1.242 31 I HN 0.353 nan 8.210 nan 0.000 0.439 32 D N 3.554 123.978 120.400 0.039 0.000 2.738 32 D HA 0.302 4.935 4.640 -0.013 0.000 0.308 32 D C 0.490 176.809 176.300 0.032 0.000 1.311 32 D CA -0.500 53.521 54.000 0.035 0.000 0.799 32 D CB 1.693 42.511 40.800 0.030 0.000 1.332 32 D HN 0.471 nan 8.370 nan 0.000 0.441 33 I N -1.084 119.504 120.570 0.029 0.000 2.830 33 I HA 0.115 4.278 4.170 -0.013 0.000 0.263 33 I C 0.873 177.004 176.117 0.022 0.000 1.230 33 I CA 0.655 61.970 61.300 0.026 0.000 1.480 33 I CB -0.093 37.923 38.000 0.025 0.000 1.095 33 I HN 0.258 nan 8.210 nan 0.000 0.455 34 R N -0.514 119.998 120.500 0.021 0.000 2.733 34 R HA 0.280 4.613 4.340 -0.013 0.000 0.272 34 R C -1.233 175.078 176.300 0.018 0.000 1.029 34 R CA -0.633 55.478 56.100 0.018 0.000 0.888 34 R CB 0.249 30.558 30.300 0.017 0.000 1.251 34 R HN -0.071 nan 8.270 nan 0.000 0.464 35 D N -0.661 119.748 120.400 0.015 0.000 2.697 35 D HA -0.167 4.465 4.640 -0.013 0.000 0.235 35 D C -1.045 175.264 176.300 0.015 0.000 1.167 35 D CA 1.870 55.879 54.000 0.014 0.000 0.656 35 D CB -1.020 39.788 40.800 0.014 0.000 1.025 35 D HN 0.839 nan 8.370 nan 0.000 0.419 36 A N -0.499 122.330 122.820 0.016 0.000 2.594 36 A HA 0.593 4.905 4.320 -0.013 0.000 0.295 36 A C 0.762 178.354 177.584 0.014 0.000 1.071 36 A CA -0.646 51.401 52.037 0.016 0.000 0.685 36 A CB 1.238 20.251 19.000 0.021 0.000 1.285 36 A HN -0.129 nan 8.150 nan 0.000 0.405 37 E N -0.202 120.004 120.200 0.011 0.000 2.153 37 E HA 0.018 4.361 4.350 -0.013 0.000 0.194 37 E C 0.191 176.798 176.600 0.012 0.000 0.988 37 E CA 1.474 57.879 56.400 0.008 0.000 0.811 37 E CB 0.049 29.750 29.700 0.002 0.000 0.746 37 E HN 0.355 nan 8.360 nan 0.000 0.466 38 V N 2.259 122.184 119.914 0.018 0.000 2.304 38 V HA 0.163 4.276 4.120 -0.013 0.000 0.278 38 V C -0.502 175.611 176.094 0.032 0.000 1.018 38 V CA -0.654 61.662 62.300 0.027 0.000 0.814 38 V CB 1.216 33.062 31.823 0.038 0.000 1.021 38 V HN 0.095 nan 8.190 nan 0.000 0.440 39 I N 4.692 125.279 120.570 0.028 0.000 2.379 39 I HA 0.647 4.810 4.170 -0.013 0.000 0.290 39 I C 0.541 176.677 176.117 0.031 0.000 1.063 39 I CA 0.544 61.861 61.300 0.027 0.000 1.351 39 I CB 0.733 38.746 38.000 0.022 0.000 1.410 39 I HN 0.744 nan 8.210 nan 0.000 0.505 40 A N 5.780 128.621 122.820 0.035 0.000 2.612 40 A HA 0.568 4.880 4.320 -0.013 0.000 0.293 40 A C -1.430 176.177 177.584 0.037 0.000 1.075 40 A CA -0.678 51.381 52.037 0.037 0.000 0.680 40 A CB 1.886 20.914 19.000 0.047 0.000 1.279 40 A HN 0.522 nan 8.150 nan 0.000 0.411 41 D N 1.208 121.629 120.400 0.034 0.000 2.408 41 D HA 0.511 5.143 4.640 -0.013 0.000 0.243 41 D C 0.137 176.460 176.300 0.039 0.000 1.075 41 D CA -0.316 53.705 54.000 0.035 0.000 0.832 41 D CB 1.353 42.170 40.800 0.029 0.000 1.162 41 D HN 0.369 nan 8.370 nan 0.000 0.515 42 L N 2.639 123.890 121.223 0.046 0.000 2.611 42 L HA 0.042 4.374 4.340 -0.013 0.000 0.229 42 L C 1.963 178.871 176.870 0.062 0.000 1.137 42 L CA 0.030 54.902 54.840 0.052 0.000 0.901 42 L CB -0.127 41.967 42.059 0.057 0.000 1.098 42 L HN 0.321 nan 8.230 nan 0.000 0.456 43 S N -1.737 113.995 115.700 0.055 0.000 2.522 43 S HA -0.033 4.429 4.470 -0.013 0.000 0.227 43 S C 1.025 175.652 174.600 0.046 0.000 0.986 43 S CA 0.354 58.590 58.200 0.060 0.000 0.929 43 S CB -0.550 62.679 63.200 0.049 0.000 0.769 43 S HN 0.479 nan 8.310 nan 0.000 0.529 44 T N -3.067 111.503 114.554 0.028 0.000 2.908 44 T HA 0.815 5.157 4.350 -0.013 0.000 0.290 44 T C 1.098 175.789 174.700 -0.014 0.000 1.034 44 T CA -0.384 61.718 62.100 0.002 0.000 1.010 44 T CB 1.615 70.482 68.868 -0.001 0.000 1.068 44 T HN 0.100 nan 8.240 nan 0.000 0.481 45 A N 1.182 123.972 122.820 -0.050 0.000 1.908 45 A HA -0.073 4.239 4.320 -0.013 0.000 0.218 45 A C 2.216 179.777 177.584 -0.039 0.000 1.181 45 A CA 1.407 53.402 52.037 -0.071 0.000 0.627 45 A CB -0.879 18.058 19.000 -0.104 0.000 0.818 45 A HN 0.874 nan 8.150 nan 0.000 0.445 46 E N -0.532 119.652 120.200 -0.027 0.000 2.106 46 E HA -0.111 4.232 4.350 -0.013 0.000 0.192 46 E C 2.203 178.802 176.600 -0.002 0.000 0.984 46 E CA 1.062 57.454 56.400 -0.014 0.000 0.806 46 E CB -0.683 29.011 29.700 -0.010 0.000 0.750 46 E HN 0.580 nan 8.360 nan 0.000 0.458 47 G N 1.172 109.973 108.800 0.002 0.000 2.418 47 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.217 47 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.217 47 G C 1.708 176.620 174.900 0.019 0.000 1.158 47 G CA 0.539 45.648 45.100 0.014 0.000 0.771 47 G HN 0.201 nan 8.290 nan 0.000 0.545 48 R N 0.189 120.697 120.500 0.012 0.000 2.073 48 R HA 0.058 4.391 4.340 -0.013 0.000 0.229 48 R C 2.504 178.805 176.300 0.001 0.000 1.120 48 R CA 1.208 57.314 56.100 0.011 0.000 0.967 48 R CB -0.268 30.035 30.300 0.004 0.000 0.862 48 R HN 0.340 nan 8.270 nan 0.000 0.436 49 K N 0.942 121.338 120.400 -0.007 0.000 2.063 49 K HA -0.262 4.050 4.320 -0.013 0.000 0.208 49 K C 2.199 178.808 176.600 0.015 0.000 1.048 49 K CA 1.692 57.976 56.287 -0.006 0.000 0.928 49 K CB 0.076 32.569 32.500 -0.012 0.000 0.713 49 K HN -0.059 nan 8.250 nan 0.000 0.442 50 Q N 0.338 120.151 119.800 0.020 0.000 2.123 50 Q HA -0.003 4.330 4.340 -0.013 0.000 0.199 50 Q C 1.744 177.774 176.000 0.051 0.000 0.966 50 Q CA 1.782 57.603 55.803 0.031 0.000 0.845 50 Q CB -0.279 28.474 28.738 0.025 0.000 0.907 50 Q HN 0.418 nan 8.270 nan 0.000 0.439 51 A N 0.073 122.928 122.820 0.058 0.000 1.902 51 A HA -0.130 4.183 4.320 -0.013 0.000 0.217 51 A C 2.114 179.792 177.584 0.156 0.000 1.181 51 A CA 1.387 53.480 52.037 0.093 0.000 0.623 51 A CB -0.691 18.363 19.000 0.090 0.000 0.818 51 A HN 0.456 nan 8.150 nan 0.000 0.443 52 I N -0.302 120.348 120.570 0.132 0.000 2.179 52 I HA -0.286 3.877 4.170 -0.013 0.000 0.242 52 I C 2.992 179.239 176.117 0.217 0.000 1.088 52 I CA 1.079 62.497 61.300 0.197 0.000 1.357 52 I CB -0.320 37.678 38.000 -0.004 0.000 1.051 52 I HN 0.363 nan 8.210 nan 0.000 0.409 53 A N 0.515 123.404 122.820 0.114 0.000 1.877 53 A HA -0.242 4.070 4.320 -0.013 0.000 0.216 53 A C 1.944 179.576 177.584 0.080 0.000 1.186 53 A CA 2.122 54.211 52.037 0.085 0.000 0.620 53 A CB -0.619 18.411 19.000 0.051 0.000 0.822 53 A HN 0.358 nan 8.150 nan 0.000 0.443 54 D N -0.388 120.057 120.400 0.076 0.000 2.144 54 D HA -0.082 4.550 4.640 -0.013 0.000 0.199 54 D C 2.045 178.373 176.300 0.047 0.000 0.984 54 D CA 1.291 55.324 54.000 0.054 0.000 0.834 54 D CB -0.372 40.458 40.800 0.049 0.000 0.955 54 D HN 0.237 nan 8.370 nan 0.000 0.465 55 V N 0.999 120.961 119.914 0.079 0.000 2.323 55 V HA -0.167 3.945 4.120 -0.013 0.000 0.244 55 V C 2.642 178.711 176.094 -0.041 0.000 1.041 55 V CA 0.960 63.258 62.300 -0.004 0.000 1.025 55 V CB -0.421 31.380 31.823 -0.038 0.000 0.656 55 V HN 0.179 nan 8.190 nan 0.000 0.451 56 L N 0.318 121.575 121.223 0.056 0.000 2.127 56 L HA -0.190 4.143 4.340 -0.013 0.000 0.211 56 L C 2.641 179.516 176.870 0.009 0.000 1.089 56 L CA 1.546 56.410 54.840 0.040 0.000 0.757 56 L CB -0.773 41.355 42.059 0.116 0.000 0.899 56 L HN 0.385 nan 8.230 nan 0.000 0.434 57 A N -0.114 122.716 122.820 0.017 0.000 2.070 57 A HA -0.172 4.140 4.320 -0.013 0.000 0.220 57 A C 2.179 179.759 177.584 -0.008 0.000 1.159 57 A CA 1.400 53.442 52.037 0.007 0.000 0.656 57 A CB -0.221 18.787 19.000 0.014 0.000 0.800 57 A HN 0.381 nan 8.150 nan 0.000 0.453 58 K N -1.811 118.576 120.400 -0.022 0.000 2.367 58 K HA 0.145 4.458 4.320 -0.013 0.000 0.194 58 K C -0.076 176.495 176.600 -0.047 0.000 1.027 58 K CA 0.268 56.535 56.287 -0.032 0.000 1.075 58 K CB 0.313 32.791 32.500 -0.036 0.000 0.845 58 K HN 0.419 nan 8.250 nan 0.000 0.529 59 C N 1.494 120.758 119.300 -0.060 0.000 2.751 59 C HA 0.134 4.586 4.460 -0.013 0.000 0.248 59 C C 1.872 176.835 174.990 -0.045 0.000 1.710 59 C CA -0.720 58.255 59.018 -0.071 0.000 1.676 59 C CB -0.864 26.796 27.740 -0.132 0.000 3.106 59 C HN 0.447 nan 8.230 nan 0.000 0.502 60 S N 0.912 116.596 115.700 -0.027 0.000 2.419 60 S HA -0.134 4.328 4.470 -0.013 0.000 0.235 60 S C 1.532 176.121 174.600 -0.018 0.000 1.019 60 S CA 1.278 59.468 58.200 -0.017 0.000 0.982 60 S CB -0.141 63.052 63.200 -0.011 0.000 0.789 60 S HN 0.583 nan 8.310 nan 0.000 0.490 61 K N 1.674 122.061 120.400 -0.021 0.000 2.404 61 K HA 0.382 4.694 4.320 -0.013 0.000 0.194 61 K C 1.146 177.733 176.600 -0.022 0.000 1.023 61 K CA 0.610 56.886 56.287 -0.019 0.000 1.094 61 K CB 0.036 32.526 32.500 -0.016 0.000 0.841 61 K HN 0.595 nan 8.250 nan 0.000 0.523 62 G N 1.853 110.635 108.800 -0.031 0.000 2.434 62 G HA2 -0.114 3.839 3.960 -0.013 0.000 0.671 62 G HA3 -0.114 3.839 3.960 -0.013 0.000 0.671 62 G C -0.875 173.996 174.900 -0.049 0.000 1.280 62 G CA -0.456 44.621 45.100 -0.037 0.000 0.975 62 G HN 0.163 nan 8.290 nan 0.000 0.510 63 M N -1.653 117.915 119.600 -0.053 0.000 2.484 63 M HA 0.744 5.217 4.480 -0.013 0.000 0.289 63 M C -0.828 175.453 176.300 -0.033 0.000 1.206 63 M CA -0.915 54.349 55.300 -0.060 0.000 0.892 63 M CB 2.305 34.834 32.600 -0.119 0.000 1.712 63 M HN 0.235 nan 8.290 nan 0.000 0.462 64 D N 1.318 121.706 120.400 -0.020 0.000 2.348 64 D HA 0.364 4.996 4.640 -0.013 0.000 0.211 64 D C 0.567 176.838 176.300 -0.048 0.000 0.998 64 D CA 0.957 54.954 54.000 -0.006 0.000 0.873 64 D CB 0.811 41.640 40.800 0.048 0.000 0.925 64 D HN 0.867 nan 8.370 nan 0.000 0.524 65 G N -0.203 108.556 108.800 -0.069 0.000 2.601 65 G HA2 0.491 4.444 3.960 -0.013 0.000 0.291 65 G HA3 0.491 4.444 3.960 -0.013 0.000 0.291 65 G C -2.290 172.585 174.900 -0.041 0.000 1.456 65 G CA -0.643 44.419 45.100 -0.063 0.000 0.804 65 G HN 0.029 nan 8.290 nan 0.000 0.499 66 L N 0.454 121.683 121.223 0.010 0.000 2.470 66 L HA 0.794 5.127 4.340 -0.013 0.000 0.268 66 L C -1.260 175.630 176.870 0.033 0.000 0.964 66 L CA -0.734 54.133 54.840 0.045 0.000 0.839 66 L CB 2.274 44.430 42.059 0.161 0.000 1.276 66 L HN 0.496 nan 8.230 nan 0.000 0.403 67 V N 6.279 126.205 119.914 0.020 0.000 2.409 67 V HA 0.428 4.540 4.120 -0.013 0.000 0.290 67 V C -0.299 175.809 176.094 0.024 0.000 1.017 67 V CA -0.480 61.824 62.300 0.008 0.000 0.841 67 V CB 1.560 33.377 31.823 -0.009 0.000 1.003 67 V HN 0.596 nan 8.190 nan 0.000 0.426 68 L N 4.363 125.596 121.223 0.017 0.000 2.270 68 L HA 0.327 4.660 4.340 -0.013 0.000 0.286 68 L C 0.419 177.293 176.870 0.006 0.000 1.059 68 L CA -0.190 54.662 54.840 0.019 0.000 0.839 68 L CB 0.700 42.759 42.059 0.001 0.000 1.221 68 L HN 0.744 nan 8.230 nan 0.000 0.431 69 C N 1.425 120.736 119.300 0.018 0.000 3.038 69 C HA 0.332 4.784 4.460 -0.013 0.000 0.279 69 C C 1.572 176.580 174.990 0.029 0.000 1.276 69 C CA -0.681 58.349 59.018 0.020 0.000 1.697 69 C CB -0.453 27.300 27.740 0.022 0.000 2.032 69 C HN 0.817 nan 8.230 nan 0.000 0.636 70 A N 1.089 123.927 122.820 0.031 0.000 2.511 70 A HA 0.555 4.868 4.320 -0.013 0.000 0.242 70 A C 0.536 178.145 177.584 0.042 0.000 1.069 70 A CA 1.048 53.108 52.037 0.038 0.000 0.763 70 A CB -0.235 18.789 19.000 0.041 0.000 1.001 70 A HN 0.812 nan 8.150 nan 0.000 0.498 71 G N 0.170 109.004 108.800 0.058 0.000 2.442 71 G HA2 0.513 4.465 3.960 -0.013 0.000 0.296 71 G HA3 0.513 4.465 3.960 -0.013 0.000 0.296 71 G C -1.565 173.396 174.900 0.102 0.000 1.564 71 G CA -0.810 44.339 45.100 0.083 0.000 0.828 71 G HN 0.779 nan 8.290 nan 0.000 0.571 72 L N 0.698 122.005 121.223 0.140 0.000 2.386 72 L HA 0.759 5.091 4.340 -0.013 0.000 0.271 72 L C 0.956 177.940 176.870 0.190 0.000 0.993 72 L CA -0.877 54.037 54.840 0.124 0.000 0.819 72 L CB 2.276 44.393 42.059 0.098 0.000 1.294 72 L HN 0.809 nan 8.230 nan 0.000 0.414 73 G N 1.540 110.368 108.800 0.048 0.000 2.535 73 G HA2 0.607 4.559 3.960 -0.013 0.000 0.303 73 G HA3 0.607 4.559 3.960 -0.013 0.000 0.303 73 G C -2.643 172.181 174.900 -0.127 0.000 1.237 73 G CA -1.147 43.849 45.100 -0.173 0.000 0.986 73 G HN 0.332 nan 8.290 nan 0.000 0.494 74 P HA 0.107 nan 4.420 nan 0.000 0.272 74 P C -0.487 176.774 177.300 -0.065 0.000 1.240 74 P CA 0.285 63.332 63.100 -0.088 0.000 0.791 74 P CB 0.913 32.545 31.700 -0.112 0.000 0.978 75 Q N -3.458 116.329 119.800 -0.021 0.000 2.385 75 Q HA -0.106 4.226 4.340 -0.013 0.000 0.215 75 Q C -0.272 175.725 176.000 -0.005 0.000 0.671 75 Q CA 0.965 56.759 55.803 -0.015 0.000 1.335 75 Q CB -2.704 26.015 28.738 -0.031 0.000 1.425 75 Q HN 0.512 nan 8.270 nan 0.000 0.781 76 T N 0.701 115.258 114.554 0.005 0.000 2.870 76 T HA 0.105 4.448 4.350 -0.013 0.000 0.300 76 T C 1.199 175.910 174.700 0.019 0.000 0.989 76 T CA 0.428 62.537 62.100 0.016 0.000 1.139 76 T CB 1.352 70.240 68.868 0.033 0.000 0.920 76 T HN 0.261 nan 8.240 nan 0.000 0.537 77 K N 3.022 123.432 120.400 0.017 0.000 2.001 77 K HA -0.134 4.178 4.320 -0.013 0.000 0.223 77 K C 0.947 177.559 176.600 0.021 0.000 1.055 77 K CA 1.422 57.719 56.287 0.017 0.000 0.965 77 K CB -0.285 32.225 32.500 0.016 0.000 0.730 77 K HN 0.431 nan 8.250 nan 0.000 0.449 78 V N 2.805 122.733 119.914 0.023 0.000 2.339 78 V HA 0.116 4.228 4.120 -0.013 0.000 0.261 78 V C 0.934 177.045 176.094 0.027 0.000 1.058 78 V CA -0.127 62.187 62.300 0.023 0.000 0.897 78 V CB 0.553 32.389 31.823 0.022 0.000 1.052 78 V HN 0.392 nan 8.190 nan 0.000 0.480 79 L N 5.363 126.601 121.223 0.025 0.000 2.187 79 L HA -0.047 4.285 4.340 -0.013 0.000 0.213 79 L C 2.511 179.398 176.870 0.028 0.000 1.100 79 L CA 1.746 56.604 54.840 0.030 0.000 0.765 79 L CB -0.728 41.346 42.059 0.024 0.000 0.904 79 L HN 0.757 nan 8.230 nan 0.000 0.437 80 G N 0.048 108.858 108.800 0.017 0.000 2.450 80 G HA2 -0.269 3.684 3.960 -0.013 0.000 0.220 80 G HA3 -0.269 3.684 3.960 -0.013 0.000 0.220 80 G C 1.378 176.306 174.900 0.047 0.000 1.130 80 G CA 0.694 45.806 45.100 0.019 0.000 0.760 80 G HN 0.354 nan 8.290 nan 0.000 0.557 81 N N 0.303 119.032 118.700 0.048 0.000 2.309 81 N HA -0.070 4.663 4.740 -0.013 0.000 0.182 81 N C 2.272 177.827 175.510 0.075 0.000 1.018 81 N CA 0.751 53.837 53.050 0.061 0.000 0.876 81 N CB -0.276 38.241 38.487 0.050 0.000 0.972 81 N HN 0.212 nan 8.380 nan 0.000 0.434 82 V N 0.620 120.578 119.914 0.073 0.000 2.295 82 V HA -0.162 3.951 4.120 -0.013 0.000 0.246 82 V C 2.370 178.512 176.094 0.080 0.000 1.049 82 V CA 1.164 63.518 62.300 0.091 0.000 1.024 82 V CB -0.423 31.464 31.823 0.107 0.000 0.648 82 V HN 0.060 nan 8.190 nan 0.000 0.447 83 V N -0.401 119.554 119.914 0.069 0.000 2.307 83 V HA -0.218 3.894 4.120 -0.013 0.000 0.245 83 V C 2.547 178.720 176.094 0.132 0.000 1.045 83 V CA 2.243 64.579 62.300 0.059 0.000 1.024 83 V CB -0.633 31.215 31.823 0.042 0.000 0.651 83 V HN 0.535 nan 8.190 nan 0.000 0.449 84 S N 0.013 115.824 115.700 0.185 0.000 2.348 84 S HA -0.172 4.290 4.470 -0.013 0.000 0.221 84 S C 2.016 176.747 174.600 0.218 0.000 1.033 84 S CA 1.688 60.060 58.200 0.286 0.000 1.010 84 S CB -0.265 63.047 63.200 0.186 0.000 0.891 84 S HN 0.370 nan 8.310 nan 0.000 0.442 85 V N 2.780 122.773 119.914 0.131 0.000 2.270 85 V HA -0.141 3.971 4.120 -0.013 0.000 0.245 85 V C 2.060 178.192 176.094 0.064 0.000 1.043 85 V CA 1.677 64.033 62.300 0.093 0.000 1.014 85 V CB -0.922 30.947 31.823 0.076 0.000 0.645 85 V HN 0.369 nan 8.190 nan 0.000 0.447 86 N N -1.037 117.696 118.700 0.055 0.000 2.166 86 N HA -0.155 4.578 4.740 -0.013 0.000 0.186 86 N C 1.571 177.069 175.510 -0.019 0.000 1.019 86 N CA 1.646 54.702 53.050 0.009 0.000 0.856 86 N CB -0.301 38.179 38.487 -0.012 0.000 0.993 86 N HN 0.668 nan 8.380 nan 0.000 0.426 87 Y N -0.502 119.702 120.300 -0.160 0.000 2.269 87 Y HA 0.149 4.691 4.550 -0.013 0.000 0.279 87 Y C 1.665 177.398 175.900 -0.277 0.000 1.118 87 Y CA 0.693 58.612 58.100 -0.301 0.000 1.145 87 Y CB -0.576 37.566 38.460 -0.530 0.000 1.081 87 Y HN -0.171 nan 8.280 nan 0.000 0.501 88 F N 0.570 120.578 119.950 0.096 0.000 2.216 88 F HA -0.027 4.493 4.527 -0.012 0.000 0.300 88 F C 2.536 178.294 175.800 -0.071 0.000 1.085 88 F CA 1.408 59.404 58.000 -0.006 0.000 1.326 88 F CB -1.226 37.822 39.000 0.081 0.000 1.027 88 F HN 0.215 nan 8.300 nan 0.000 0.497 89 G N -0.836 108.029 108.800 0.108 0.000 2.498 89 G HA2 -0.024 3.928 3.960 -0.013 0.000 0.219 89 G HA3 -0.024 3.928 3.960 -0.013 0.000 0.219 89 G C 1.692 176.578 174.900 -0.022 0.000 1.119 89 G CA 0.890 46.019 45.100 0.048 0.000 0.766 89 G HN 0.474 nan 8.290 nan 0.000 0.552 90 A N -0.588 122.172 122.820 -0.101 0.000 1.938 90 A HA 0.221 4.534 4.320 -0.013 0.000 0.207 90 A C 2.326 179.793 177.584 -0.195 0.000 1.292 90 A CA 1.755 53.705 52.037 -0.145 0.000 0.700 90 A CB -0.759 18.127 19.000 -0.191 0.000 0.947 90 A HN 0.222 nan 8.150 nan 0.000 0.476 91 T N 0.000 114.364 114.554 -0.317 0.000 2.708 91 T HA -0.169 4.173 4.350 -0.013 0.000 0.266 91 T C 1.704 176.327 174.700 -0.128 0.000 1.037 91 T CA 2.061 63.987 62.100 -0.290 0.000 1.146 91 T CB -0.338 68.231 68.868 -0.499 0.000 0.865 91 T HN 0.575 nan 8.240 nan 0.000 0.435 92 E N 0.023 120.183 120.200 -0.068 0.000 2.106 92 E HA -0.072 4.270 4.350 -0.013 0.000 0.192 92 E C 2.188 178.665 176.600 -0.205 0.000 0.984 92 E CA 0.913 57.275 56.400 -0.065 0.000 0.806 92 E CB -0.122 29.572 29.700 -0.009 0.000 0.750 92 E HN 0.351 nan 8.360 nan 0.000 0.458 93 L N 0.621 121.687 121.223 -0.261 0.000 2.044 93 L HA -0.154 4.178 4.340 -0.013 0.000 0.205 93 L C 2.546 179.105 176.870 -0.520 0.000 1.075 93 L CA 1.592 56.087 54.840 -0.575 0.000 0.747 93 L CB -0.607 41.270 42.059 -0.303 0.000 0.903 93 L HN 0.264 nan 8.230 nan 0.000 0.435 94 M N -1.976 117.555 119.600 -0.114 0.000 2.159 94 M HA -0.149 4.323 4.480 -0.013 0.000 0.263 94 M C 1.454 177.916 176.300 0.270 0.000 1.063 94 M CA 1.907 57.310 55.300 0.172 0.000 1.110 94 M CB -0.686 31.974 32.600 0.100 0.000 1.374 94 M HN 0.052 nan 8.290 nan 0.000 0.411 95 D N 1.391 121.853 120.400 0.103 0.000 2.144 95 D HA -0.003 4.630 4.640 -0.013 0.000 0.200 95 D C 2.271 178.574 176.300 0.004 0.000 0.978 95 D CA 1.840 55.907 54.000 0.112 0.000 0.833 95 D CB -0.164 40.670 40.800 0.057 0.000 0.961 95 D HN 0.584 nan 8.370 nan 0.000 0.470 96 A N -0.084 122.654 122.820 -0.137 0.000 2.014 96 A HA -0.066 4.247 4.320 -0.013 0.000 0.218 96 A C 1.458 179.048 177.584 0.010 0.000 1.163 96 A CA 0.639 52.585 52.037 -0.151 0.000 0.652 96 A CB -0.476 18.334 19.000 -0.316 0.000 0.808 96 A HN 0.107 nan 8.150 nan 0.000 0.449 97 F N -0.645 119.327 119.950 0.037 0.000 2.776 97 F HA 0.214 4.733 4.527 -0.013 0.000 0.300 97 F C 1.722 177.476 175.800 -0.077 0.000 1.116 97 F CA -0.909 57.096 58.000 0.007 0.000 1.375 97 F CB -0.672 38.359 39.000 0.052 0.000 1.109 97 F HN 0.151 nan 8.300 nan 0.000 0.585 98 L N 1.107 122.327 121.223 -0.005 0.000 2.013 98 L HA -0.176 4.156 4.340 -0.013 0.000 0.212 98 L C -0.456 176.263 176.870 -0.252 0.000 1.073 98 L CA 2.062 56.673 54.840 -0.381 0.000 0.753 98 L CB -1.352 40.349 42.059 -0.596 0.000 0.890 98 L HN 0.036 nan 8.230 nan 0.000 0.432 99 P HA -0.158 nan 4.420 nan 0.000 0.216 99 P C 1.357 178.618 177.300 -0.066 0.000 1.150 99 P CA 1.808 64.854 63.100 -0.090 0.000 0.837 99 P CB -0.032 31.645 31.700 -0.039 0.000 0.786 100 A N -0.706 122.098 122.820 -0.027 0.000 1.897 100 A HA -0.113 4.199 4.320 -0.013 0.000 0.215 100 A C 2.077 179.627 177.584 -0.056 0.000 1.181 100 A CA 1.160 53.179 52.037 -0.031 0.000 0.620 100 A CB -1.458 17.528 19.000 -0.023 0.000 0.821 100 A HN 0.042 nan 8.150 nan 0.000 0.443 101 L N -0.121 121.059 121.223 -0.072 0.000 2.083 101 L HA -0.141 4.191 4.340 -0.013 0.000 0.209 101 L C 2.364 179.175 176.870 -0.099 0.000 1.083 101 L CA 2.130 56.922 54.840 -0.079 0.000 0.752 101 L CB -1.205 40.797 42.059 -0.095 0.000 0.899 101 L HN 0.511 nan 8.230 nan 0.000 0.433 102 K N 0.611 120.926 120.400 -0.142 0.000 2.152 102 K HA -0.200 4.112 4.320 -0.013 0.000 0.206 102 K C 1.792 178.348 176.600 -0.072 0.000 1.048 102 K CA 1.397 57.607 56.287 -0.127 0.000 0.933 102 K CB 0.136 32.548 32.500 -0.146 0.000 0.721 102 K HN 0.259 nan 8.250 nan 0.000 0.447 103 K N -0.298 120.069 120.400 -0.055 0.000 2.426 103 K HA 0.065 4.378 4.320 -0.013 0.000 0.193 103 K C 0.892 177.487 176.600 -0.009 0.000 1.028 103 K CA 0.193 56.462 56.287 -0.030 0.000 1.047 103 K CB 0.645 33.128 32.500 -0.028 0.000 0.821 103 K HN 0.143 nan 8.250 nan 0.000 0.513 104 G N 0.287 109.081 108.800 -0.010 0.000 2.588 104 G HA2 0.000 3.953 3.960 -0.013 0.000 0.281 104 G HA3 0.000 3.953 3.960 -0.013 0.000 0.281 104 G C -1.180 173.762 174.900 0.070 0.000 1.236 104 G CA -0.363 44.752 45.100 0.025 0.000 0.969 104 G HN 0.223 nan 8.290 nan 0.000 0.504 105 H N -0.610 118.455 119.070 -0.008 0.000 2.594 105 H HA 0.297 4.846 4.556 -0.011 0.000 0.304 105 H C 0.515 175.846 175.328 0.004 0.000 1.068 105 H CA -0.052 55.996 56.048 -0.000 0.000 1.308 105 H CB 0.288 30.057 29.762 0.011 0.000 1.409 105 H HN 0.605 nan 8.280 nan 0.000 0.460 106 Q N 3.095 122.673 119.800 -0.371 0.000 2.435 106 Q HA -0.160 4.172 4.340 -0.013 0.000 0.312 106 Q C -2.109 173.801 176.000 -0.151 0.000 1.333 106 Q CA 0.354 55.971 55.803 -0.309 0.000 0.883 106 Q CB -1.052 27.413 28.738 -0.454 0.000 1.170 106 Q HN 0.655 nan 8.270 nan 0.000 0.443 107 P HA 0.248 nan 4.420 nan 0.000 0.268 107 P C -0.699 176.592 177.300 -0.015 0.000 1.204 107 P CA 0.510 63.586 63.100 -0.040 0.000 0.768 107 P CB 1.318 32.998 31.700 -0.034 0.000 0.842 108 A N 1.996 124.822 122.820 0.010 0.000 2.594 108 A HA 0.772 5.085 4.320 -0.013 0.000 0.295 108 A C -1.509 176.117 177.584 0.070 0.000 1.071 108 A CA -0.446 51.615 52.037 0.040 0.000 0.685 108 A CB 1.648 20.630 19.000 -0.030 0.000 1.285 108 A HN 0.635 nan 8.150 nan 0.000 0.405 109 A N 0.240 123.118 122.820 0.097 0.000 2.475 109 A HA 0.805 5.117 4.320 -0.013 0.000 0.301 109 A C -1.341 176.229 177.584 -0.023 0.000 1.059 109 A CA -0.545 51.533 52.037 0.068 0.000 0.710 109 A CB 1.658 20.758 19.000 0.167 0.000 1.288 109 A HN 1.620 nan 8.150 nan 0.000 0.408 110 V N 1.574 121.466 119.914 -0.037 0.000 2.638 110 V HA 0.535 4.648 4.120 -0.013 0.000 0.306 110 V C -0.689 175.367 176.094 -0.064 0.000 1.052 110 V CA -0.547 61.717 62.300 -0.061 0.000 0.885 110 V CB 1.784 33.581 31.823 -0.044 0.000 0.999 110 V HN 0.721 nan 8.190 nan 0.000 0.424 111 V N 5.655 125.513 119.914 -0.093 0.000 2.417 111 V HA 0.487 4.599 4.120 -0.013 0.000 0.291 111 V C -0.058 175.991 176.094 -0.074 0.000 1.024 111 V CA -0.506 61.738 62.300 -0.094 0.000 0.861 111 V CB 1.943 33.676 31.823 -0.150 0.000 0.985 111 V HN 0.688 nan 8.190 nan 0.000 0.436 112 I N 4.023 124.563 120.570 -0.050 0.000 2.322 112 I HA 0.210 4.372 4.170 -0.013 0.000 0.292 112 I C 0.952 177.039 176.117 -0.049 0.000 1.060 112 I CA 0.684 61.964 61.300 -0.033 0.000 1.309 112 I CB 1.162 39.160 38.000 -0.004 0.000 1.415 112 I HN 0.766 nan 8.210 nan 0.000 0.492 113 S N 4.249 119.912 115.700 -0.061 0.000 3.757 113 S HA 0.522 4.984 4.470 -0.013 0.000 0.190 113 S C 0.074 174.631 174.600 -0.071 0.000 0.948 113 S CA -0.124 58.021 58.200 -0.091 0.000 1.592 113 S CB 1.071 64.209 63.200 -0.103 0.000 0.656 113 S HN 0.643 nan 8.310 nan 0.000 0.640 114 S N -1.275 114.377 115.700 -0.081 0.000 2.614 114 S HA 0.241 4.704 4.470 -0.013 0.000 0.280 114 S C 0.454 175.005 174.600 -0.081 0.000 1.111 114 S CA -0.066 58.112 58.200 -0.035 0.000 0.847 114 S CB 0.688 63.886 63.200 -0.003 0.000 1.079 114 S HN 1.135 nan 8.310 nan 0.000 0.452 115 V N 1.932 121.809 119.914 -0.062 0.000 2.720 115 V HA 0.118 4.230 4.120 -0.013 0.000 0.256 115 V C 2.418 178.260 176.094 -0.420 0.000 1.082 115 V CA 2.195 64.412 62.300 -0.139 0.000 1.101 115 V CB -1.688 30.107 31.823 -0.047 0.000 0.693 115 V HN 1.139 nan 8.190 nan 0.000 0.479 116 A N 1.761 124.367 122.820 -0.356 0.000 2.070 116 A HA -0.135 4.177 4.320 -0.013 0.000 0.220 116 A C 2.526 179.903 177.584 -0.344 0.000 1.159 116 A CA 2.024 53.769 52.037 -0.485 0.000 0.656 116 A CB -0.921 18.107 19.000 0.046 0.000 0.800 116 A HN 0.968 nan 8.150 nan 0.000 0.453 117 S N -0.300 115.253 115.700 -0.245 0.000 2.442 117 S HA 0.079 4.541 4.470 -0.013 0.000 0.236 117 S C 1.604 176.142 174.600 -0.103 0.000 1.007 117 S CA 1.086 59.197 58.200 -0.149 0.000 0.965 117 S CB -0.394 62.732 63.200 -0.123 0.000 0.773 117 S HN 0.942 nan 8.310 nan 0.000 0.504 118 A N 0.352 123.079 122.820 -0.154 0.000 2.345 118 A HA 0.293 4.605 4.320 -0.013 0.000 0.225 118 A C 1.088 178.734 177.584 0.104 0.000 1.243 118 A CA -0.189 51.828 52.037 -0.033 0.000 0.875 118 A CB -0.411 18.581 19.000 -0.013 0.000 0.929 118 A HN 0.555 nan 8.150 nan 0.000 0.502 119 H N -1.321 117.761 119.070 0.021 0.000 2.526 119 H HA 0.427 4.975 4.556 -0.013 0.000 0.274 119 H C -0.600 174.737 175.328 0.014 0.000 0.999 119 H CA -0.038 56.023 56.048 0.022 0.000 1.157 119 H CB 0.144 29.927 29.762 0.035 0.000 1.407 119 H HN 0.365 nan 8.280 nan 0.000 0.568 120 L N 0.028 121.321 121.223 0.117 0.000 2.513 120 L HA 0.627 4.960 4.340 -0.013 0.000 0.261 120 L C -0.974 175.926 176.870 0.051 0.000 0.945 120 L CA -0.890 53.988 54.840 0.063 0.000 0.848 120 L CB 1.617 43.701 42.059 0.041 0.000 1.334 120 L HN -0.012 nan 8.230 nan 0.000 0.407 121 A N 3.355 126.198 122.820 0.038 0.000 2.363 121 A HA 0.295 4.607 4.320 -0.013 0.000 0.270 121 A C 0.562 178.188 177.584 0.069 0.000 1.121 121 A CA -0.118 51.952 52.037 0.055 0.000 0.800 121 A CB -0.051 18.969 19.000 0.033 0.000 1.052 121 A HN 0.886 nan 8.150 nan 0.000 0.493 122 F N 1.995 121.923 119.950 -0.037 0.000 2.161 122 F HA -0.254 4.266 4.527 -0.011 0.000 0.300 122 F C 2.021 177.797 175.800 -0.040 0.000 1.089 122 F CA 2.557 60.530 58.000 -0.044 0.000 1.282 122 F CB 0.168 39.142 39.000 -0.044 0.000 1.010 122 F HN 0.734 nan 8.300 nan 0.000 0.485 123 D N -0.806 119.619 120.400 0.042 0.000 2.371 123 D HA -0.130 4.502 4.640 -0.013 0.000 0.221 123 D C 1.112 177.354 176.300 -0.098 0.000 0.986 123 D CA 0.851 54.826 54.000 -0.043 0.000 0.899 123 D CB -0.469 40.351 40.800 0.033 0.000 0.902 123 D HN 0.234 nan 8.370 nan 0.000 0.530 124 K N -0.122 120.222 120.400 -0.093 0.000 2.469 124 K HA 0.097 4.409 4.320 -0.013 0.000 0.204 124 K C 0.075 176.609 176.600 -0.110 0.000 1.047 124 K CA -0.421 55.817 56.287 -0.082 0.000 1.072 124 K CB 0.254 32.730 32.500 -0.039 0.000 0.863 124 K HN 0.022 nan 8.250 nan 0.000 0.530 125 N N 3.439 122.027 118.700 -0.188 0.000 2.415 125 N HA 0.074 4.806 4.740 -0.013 0.000 0.246 125 N C -1.594 173.784 175.510 -0.221 0.000 1.078 125 N CA -1.792 51.137 53.050 -0.202 0.000 0.942 125 N CB 1.232 39.554 38.487 -0.275 0.000 1.140 125 N HN -0.085 nan 8.380 nan 0.000 0.501 126 P HA -0.127 nan 4.420 nan 0.000 0.226 126 P C 0.881 178.093 177.300 -0.147 0.000 1.146 126 P CA 1.027 64.052 63.100 -0.126 0.000 0.773 126 P CB 0.489 32.141 31.700 -0.079 0.000 0.772 127 L N -1.879 119.234 121.223 -0.184 0.000 2.556 127 L HA 0.200 4.533 4.340 -0.013 0.000 0.226 127 L C 2.647 179.346 176.870 -0.285 0.000 1.089 127 L CA 0.462 55.178 54.840 -0.205 0.000 0.864 127 L CB -0.803 41.134 42.059 -0.202 0.000 1.067 127 L HN -0.136 nan 8.230 nan 0.000 0.477 128 A N 1.323 123.918 122.820 -0.375 0.000 1.863 128 A HA -0.255 4.057 4.320 -0.013 0.000 0.218 128 A C 2.152 179.541 177.584 -0.326 0.000 1.233 128 A CA 1.843 53.556 52.037 -0.539 0.000 0.655 128 A CB -0.818 17.518 19.000 -1.108 0.000 0.839 128 A HN 0.249 nan 8.150 nan 0.000 0.454 129 L N -0.992 120.077 121.223 -0.258 0.000 2.012 129 L HA -0.225 4.107 4.340 -0.013 0.000 0.210 129 L C 3.128 179.954 176.870 -0.075 0.000 1.073 129 L CA 2.276 57.044 54.840 -0.121 0.000 0.748 129 L CB -1.912 40.090 42.059 -0.097 0.000 0.891 129 L HN 0.528 nan 8.230 nan 0.000 0.431 130 A N -0.105 122.659 122.820 -0.093 0.000 1.865 130 A HA -0.200 4.112 4.320 -0.013 0.000 0.217 130 A C 2.384 179.955 177.584 -0.022 0.000 1.191 130 A CA 1.565 53.576 52.037 -0.042 0.000 0.623 130 A CB -0.735 18.237 19.000 -0.047 0.000 0.826 130 A HN 0.383 nan 8.150 nan 0.000 0.444 131 L N -1.000 120.113 121.223 -0.182 0.000 2.012 131 L HA -0.226 4.106 4.340 -0.013 0.000 0.210 131 L C 2.694 179.497 176.870 -0.112 0.000 1.073 131 L CA 1.857 56.453 54.840 -0.408 0.000 0.748 131 L CB -0.670 40.698 42.059 -1.152 0.000 0.891 131 L HN 0.495 nan 8.230 nan 0.000 0.431 132 E N -0.053 120.127 120.200 -0.033 0.000 2.118 132 E HA -0.221 4.121 4.350 -0.013 0.000 0.195 132 E C 2.102 178.788 176.600 0.144 0.000 0.992 132 E CA 1.164 57.643 56.400 0.132 0.000 0.804 132 E CB -0.057 29.735 29.700 0.154 0.000 0.741 132 E HN 0.492 nan 8.360 nan 0.000 0.458 133 A N -0.172 122.710 122.820 0.103 0.000 2.206 133 A HA 0.145 4.458 4.320 -0.013 0.000 0.211 133 A C 1.700 179.368 177.584 0.140 0.000 1.158 133 A CA 0.999 53.095 52.037 0.099 0.000 0.761 133 A CB -0.246 18.788 19.000 0.057 0.000 0.801 133 A HN 0.368 nan 8.150 nan 0.000 0.473 134 G N -0.532 108.417 108.800 0.250 0.000 2.143 134 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.248 134 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.248 134 G C -0.142 174.840 174.900 0.137 0.000 0.991 134 G CA 0.332 45.626 45.100 0.323 0.000 0.689 134 G HN 0.634 nan 8.290 nan 0.000 0.522 135 E N 0.264 120.554 120.200 0.151 0.000 1.856 135 E HA 0.293 4.636 4.350 -0.013 0.000 0.263 135 E C 1.252 177.902 176.600 0.084 0.000 1.137 135 E CA -0.053 56.382 56.400 0.058 0.000 1.007 135 E CB 0.508 30.232 29.700 0.039 0.000 1.117 135 E HN 0.619 nan 8.360 nan 0.000 0.438 136 E N 2.567 122.744 120.200 -0.038 0.000 2.058 136 E HA -0.266 4.077 4.350 -0.013 0.000 0.194 136 E C 1.897 178.511 176.600 0.025 0.000 0.997 136 E CA 1.323 57.721 56.400 -0.003 0.000 0.801 136 E CB 0.081 29.565 29.700 -0.360 0.000 0.746 136 E HN 0.528 nan 8.360 nan 0.000 0.450 137 A N 1.384 124.187 122.820 -0.029 0.000 1.908 137 A HA -0.257 4.056 4.320 -0.013 0.000 0.218 137 A C 2.113 179.685 177.584 -0.020 0.000 1.181 137 A CA 1.935 53.958 52.037 -0.024 0.000 0.627 137 A CB -0.549 18.434 19.000 -0.028 0.000 0.818 137 A HN 0.220 nan 8.150 nan 0.000 0.445 138 K N -0.453 119.942 120.400 -0.008 0.000 2.057 138 K HA -0.099 4.214 4.320 -0.013 0.000 0.207 138 K C 2.172 178.758 176.600 -0.023 0.000 1.049 138 K CA 1.272 57.552 56.287 -0.012 0.000 0.931 138 K CB -0.337 32.161 32.500 -0.002 0.000 0.714 138 K HN 0.378 nan 8.250 nan 0.000 0.440 139 A N 1.351 124.173 122.820 0.004 0.000 1.902 139 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 139 A C 2.079 179.646 177.584 -0.028 0.000 1.181 139 A CA 1.465 53.496 52.037 -0.010 0.000 0.623 139 A CB -0.456 18.564 19.000 0.034 0.000 0.818 139 A HN 0.326 nan 8.150 nan 0.000 0.443 140 R N -0.523 119.970 120.500 -0.011 0.000 2.081 140 R HA -0.065 4.267 4.340 -0.013 0.000 0.235 140 R C 2.466 178.686 176.300 -0.133 0.000 1.131 140 R CA 1.177 57.254 56.100 -0.039 0.000 0.960 140 R CB -0.477 29.812 30.300 -0.017 0.000 0.856 140 R HN 0.510 nan 8.270 nan 0.000 0.436 141 A N 1.302 124.013 122.820 -0.182 0.000 1.933 141 A HA -0.149 4.163 4.320 -0.013 0.000 0.218 141 A C 2.143 179.483 177.584 -0.406 0.000 1.175 141 A CA 1.206 52.994 52.037 -0.415 0.000 0.628 141 A CB -0.501 18.343 19.000 -0.259 0.000 0.814 141 A HN 0.189 nan 8.150 nan 0.000 0.444 142 I N 0.226 120.698 120.570 -0.163 0.000 2.163 142 I HA -0.260 3.902 4.170 -0.013 0.000 0.243 142 I C 2.498 178.578 176.117 -0.062 0.000 1.085 142 I CA 1.852 63.106 61.300 -0.078 0.000 1.347 142 I CB -0.310 37.657 38.000 -0.055 0.000 1.044 142 I HN 0.371 nan 8.210 nan 0.000 0.408 143 V N -2.006 117.865 119.914 -0.073 0.000 2.719 143 V HA -0.095 4.017 4.120 -0.013 0.000 0.252 143 V C 1.822 177.898 176.094 -0.030 0.000 1.065 143 V CA 1.249 63.528 62.300 -0.035 0.000 1.086 143 V CB -0.759 31.052 31.823 -0.020 0.000 0.700 143 V HN 0.394 nan 8.190 nan 0.000 0.467 144 E N -0.285 119.858 120.200 -0.095 0.000 2.427 144 E HA -0.006 4.337 4.350 -0.013 0.000 0.196 144 E C 1.384 178.030 176.600 0.076 0.000 1.028 144 E CA 0.967 57.336 56.400 -0.053 0.000 0.864 144 E CB -0.141 29.493 29.700 -0.109 0.000 0.813 144 E HN 0.839 nan 8.360 nan 0.000 0.514 145 H N -1.280 117.792 119.070 0.004 0.000 2.755 145 H HA 0.308 4.857 4.556 -0.012 0.000 0.273 145 H C 1.711 177.039 175.328 -0.001 0.000 1.055 145 H CA 0.022 56.071 56.048 0.001 0.000 1.191 145 H CB 0.798 30.559 29.762 -0.002 0.000 1.536 145 H HN 0.099 nan 8.280 nan 0.000 0.529 146 A N 0.975 123.857 122.820 0.104 0.000 2.014 146 A HA 0.232 4.544 4.320 -0.013 0.000 0.218 146 A C 1.946 179.557 177.584 0.045 0.000 1.163 146 A CA 1.134 53.205 52.037 0.057 0.000 0.652 146 A CB -0.522 18.496 19.000 0.031 0.000 0.808 146 A HN 0.555 nan 8.150 nan 0.000 0.449 147 G N 0.523 109.352 108.800 0.049 0.000 2.536 147 G HA2 -0.315 3.638 3.960 -0.013 0.000 0.280 147 G HA3 -0.315 3.638 3.960 -0.013 0.000 0.280 147 G C 0.031 174.947 174.900 0.025 0.000 1.152 147 G CA 0.144 45.265 45.100 0.035 0.000 0.970 147 G HN 1.207 nan 8.290 nan 0.000 0.549 148 E N 3.163 123.374 120.200 0.019 0.000 2.708 148 E HA 0.002 4.345 4.350 -0.013 0.000 0.260 148 E C 1.128 177.738 176.600 0.017 0.000 0.937 148 E CA 1.202 57.611 56.400 0.015 0.000 0.953 148 E CB -0.315 29.391 29.700 0.010 0.000 0.915 148 E HN 1.805 nan 8.360 nan 0.000 0.487 149 Q N 0.288 120.098 119.800 0.017 0.000 2.437 149 Q HA -0.252 4.081 4.340 -0.013 0.000 0.274 149 Q C 0.620 176.636 176.000 0.027 0.000 1.165 149 Q CA 1.265 57.080 55.803 0.021 0.000 0.925 149 Q CB -2.416 26.334 28.738 0.020 0.000 1.327 149 Q HN 0.780 nan 8.270 nan 0.000 0.505 150 G N 0.110 108.926 108.800 0.027 0.000 2.471 150 G HA2 0.011 3.964 3.960 -0.013 0.000 0.219 150 G HA3 0.011 3.964 3.960 -0.013 0.000 0.219 150 G C 1.146 176.068 174.900 0.037 0.000 1.125 150 G CA 0.614 45.731 45.100 0.029 0.000 0.775 150 G HN 0.589 nan 8.290 nan 0.000 0.548 151 G N 1.077 109.900 108.800 0.039 0.000 2.404 151 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.215 151 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.215 151 G C 1.713 176.663 174.900 0.083 0.000 1.174 151 G CA 0.827 45.957 45.100 0.050 0.000 0.780 151 G HN 0.380 nan 8.290 nan 0.000 0.537 152 N N 0.281 119.025 118.700 0.074 0.000 2.244 152 N HA -0.068 4.664 4.740 -0.013 0.000 0.183 152 N C 2.070 177.649 175.510 0.115 0.000 1.016 152 N CA 0.814 53.930 53.050 0.110 0.000 0.866 152 N CB -0.251 38.284 38.487 0.080 0.000 0.980 152 N HN 0.283 nan 8.380 nan 0.000 0.430 153 L N 1.306 122.571 121.223 0.069 0.000 2.027 153 L HA 0.015 4.348 4.340 -0.013 0.000 0.206 153 L C 2.157 179.048 176.870 0.035 0.000 1.074 153 L CA 1.496 56.359 54.840 0.040 0.000 0.745 153 L CB -0.920 41.149 42.059 0.017 0.000 0.898 153 L HN 0.086 nan 8.230 nan 0.000 0.433 154 A N -1.463 121.388 122.820 0.052 0.000 1.902 154 A HA -0.275 4.038 4.320 -0.013 0.000 0.217 154 A C 2.279 179.906 177.584 0.071 0.000 1.181 154 A CA 1.996 54.061 52.037 0.048 0.000 0.623 154 A CB -1.125 17.913 19.000 0.063 0.000 0.818 154 A HN 0.619 nan 8.150 nan 0.000 0.443 155 Y N 0.076 120.378 120.300 0.003 0.000 2.130 155 Y HA 0.082 4.624 4.550 -0.013 0.000 0.287 155 Y C 2.777 178.679 175.900 0.004 0.000 1.124 155 Y CA 1.228 59.332 58.100 0.007 0.000 1.118 155 Y CB -0.669 37.800 38.460 0.015 0.000 0.994 155 Y HN 0.282 nan 8.280 nan 0.000 0.497 156 A N -0.008 122.852 122.820 0.068 0.000 1.902 156 A HA -0.110 4.203 4.320 -0.013 0.000 0.217 156 A C 2.440 179.979 177.584 -0.075 0.000 1.181 156 A CA 1.813 53.841 52.037 -0.015 0.000 0.623 156 A CB -1.710 17.350 19.000 0.100 0.000 0.818 156 A HN 0.608 nan 8.150 nan 0.000 0.443 157 G N -0.023 108.746 108.800 -0.051 0.000 2.421 157 G HA2 -0.208 3.745 3.960 -0.013 0.000 0.216 157 G HA3 -0.208 3.745 3.960 -0.013 0.000 0.216 157 G C 2.006 176.839 174.900 -0.112 0.000 1.171 157 G CA 1.873 46.926 45.100 -0.079 0.000 0.775 157 G HN 0.846 nan 8.290 nan 0.000 0.543 158 S N 0.534 116.158 115.700 -0.126 0.000 2.368 158 S HA -0.007 4.456 4.470 -0.013 0.000 0.224 158 S C 2.176 176.723 174.600 -0.088 0.000 1.029 158 S CA 1.267 59.400 58.200 -0.112 0.000 0.988 158 S CB -0.132 63.015 63.200 -0.087 0.000 0.838 158 S HN 0.171 nan 8.310 nan 0.000 0.462 159 K N 1.866 122.139 120.400 -0.211 0.000 2.097 159 K HA 0.025 4.338 4.320 -0.013 0.000 0.205 159 K C 2.090 178.625 176.600 -0.108 0.000 1.050 159 K CA 1.455 57.611 56.287 -0.219 0.000 0.938 159 K CB -0.954 31.305 32.500 -0.402 0.000 0.718 159 K HN 0.566 nan 8.250 nan 0.000 0.442 160 N N 1.162 119.817 118.700 -0.075 0.000 2.084 160 N HA -0.151 4.582 4.740 -0.013 0.000 0.190 160 N C 1.640 177.207 175.510 0.095 0.000 1.030 160 N CA 1.756 54.809 53.050 0.004 0.000 0.849 160 N CB -0.153 38.354 38.487 0.033 0.000 1.012 160 N HN 0.134 nan 8.380 nan 0.000 0.423 161 A N 0.660 123.553 122.820 0.122 0.000 1.972 161 A HA -0.078 4.234 4.320 -0.013 0.000 0.219 161 A C 2.310 180.063 177.584 0.283 0.000 1.169 161 A CA 0.932 53.119 52.037 0.250 0.000 0.635 161 A CB -0.831 18.153 19.000 -0.026 0.000 0.810 161 A HN 0.468 nan 8.150 nan 0.000 0.446 162 L N -0.724 120.611 121.223 0.187 0.000 2.027 162 L HA -0.151 4.181 4.340 -0.013 0.000 0.206 162 L C 2.649 179.472 176.870 -0.078 0.000 1.074 162 L CA 2.182 57.039 54.840 0.028 0.000 0.745 162 L CB -0.664 41.359 42.059 -0.060 0.000 0.898 162 L HN 0.387 nan 8.230 nan 0.000 0.433 163 T N -0.675 113.831 114.554 -0.079 0.000 2.788 163 T HA -0.163 4.179 4.350 -0.013 0.000 0.268 163 T C 1.900 176.506 174.700 -0.157 0.000 1.044 163 T CA 1.384 63.411 62.100 -0.122 0.000 1.139 163 T CB -0.161 68.645 68.868 -0.102 0.000 0.867 163 T HN 0.144 nan 8.240 nan 0.000 0.454 164 V N 1.516 121.332 119.914 -0.163 0.000 2.358 164 V HA -0.120 3.993 4.120 -0.013 0.000 0.246 164 V C 2.844 178.782 176.094 -0.260 0.000 1.047 164 V CA 1.537 63.649 62.300 -0.312 0.000 1.035 164 V CB -1.129 30.288 31.823 -0.676 0.000 0.658 164 V HN 0.512 nan 8.190 nan 0.000 0.452 165 A N 0.703 123.436 122.820 -0.144 0.000 1.902 165 A HA -0.169 4.144 4.320 -0.013 0.000 0.217 165 A C 2.398 179.859 177.584 -0.206 0.000 1.181 165 A CA 2.320 54.283 52.037 -0.123 0.000 0.623 165 A CB -0.762 18.183 19.000 -0.092 0.000 0.818 165 A HN 0.597 nan 8.150 nan 0.000 0.443 166 V N -2.087 117.679 119.914 -0.247 0.000 2.427 166 V HA -0.197 3.915 4.120 -0.013 0.000 0.248 166 V C 2.230 178.134 176.094 -0.317 0.000 1.051 166 V CA 1.994 64.097 62.300 -0.328 0.000 1.048 166 V CB -1.008 30.624 31.823 -0.318 0.000 0.666 166 V HN 0.492 nan 8.190 nan 0.000 0.456 167 R N 0.593 120.937 120.500 -0.260 0.000 2.115 167 R HA 0.017 4.350 4.340 -0.013 0.000 0.230 167 R C 2.391 178.568 176.300 -0.205 0.000 1.111 167 R CA 1.377 57.332 56.100 -0.243 0.000 0.976 167 R CB -0.334 29.838 30.300 -0.213 0.000 0.870 167 R HN 0.517 nan 8.270 nan 0.000 0.445 168 K N 0.163 120.450 120.400 -0.188 0.000 2.439 168 K HA -0.046 4.267 4.320 -0.013 0.000 0.197 168 K C 1.546 178.098 176.600 -0.081 0.000 1.041 168 K CA 0.710 56.920 56.287 -0.129 0.000 0.970 168 K CB 0.165 32.592 32.500 -0.123 0.000 0.773 168 K HN 0.111 nan 8.250 nan 0.000 0.479 169 R N -0.219 120.207 120.500 -0.123 0.000 2.334 169 R HA 0.165 4.497 4.340 -0.013 0.000 0.216 169 R C 1.926 178.234 176.300 0.014 0.000 0.905 169 R CA 0.209 56.280 56.100 -0.048 0.000 1.064 169 R CB 0.245 30.411 30.300 -0.223 0.000 1.046 169 R HN 0.086 nan 8.270 nan 0.000 0.508 170 A N 1.543 124.310 122.820 -0.088 0.000 1.892 170 A HA -0.211 4.101 4.320 -0.013 0.000 0.218 170 A C 2.329 180.047 177.584 0.224 0.000 1.188 170 A CA 1.998 54.005 52.037 -0.049 0.000 0.631 170 A CB -0.587 18.263 19.000 -0.249 0.000 0.822 170 A HN 0.374 nan 8.150 nan 0.000 0.447 171 A N -0.265 122.626 122.820 0.119 0.000 1.858 171 A HA 0.148 4.461 4.320 -0.013 0.000 0.216 171 A C 2.563 180.238 177.584 0.150 0.000 1.190 171 A CA 2.362 54.470 52.037 0.119 0.000 0.617 171 A CB -1.185 17.853 19.000 0.063 0.000 0.827 171 A HN 1.143 nan 8.150 nan 0.000 0.443 172 A N -1.679 121.246 122.820 0.175 0.000 1.902 172 A HA -0.144 4.168 4.320 -0.013 0.000 0.217 172 A C 1.943 179.638 177.584 0.186 0.000 1.181 172 A CA 1.554 53.689 52.037 0.163 0.000 0.623 172 A CB -0.861 18.250 19.000 0.184 0.000 0.818 172 A HN 0.718 nan 8.150 nan 0.000 0.443 173 W N -0.141 121.189 121.300 0.049 0.000 2.388 173 W HA 0.088 4.740 4.660 -0.013 0.000 0.294 173 W C 2.529 179.032 176.519 -0.027 0.000 1.212 173 W CA 0.981 58.353 57.345 0.045 0.000 1.271 173 W CB -0.865 28.666 29.460 0.119 0.000 1.126 173 W HN 0.351 nan 8.180 nan 0.000 0.535 174 G N 0.045 108.967 108.800 0.204 0.000 2.402 174 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.216 174 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.216 174 G C 1.288 176.165 174.900 -0.040 0.000 1.162 174 G CA 0.996 46.059 45.100 -0.063 0.000 0.777 174 G HN 0.305 nan 8.290 nan 0.000 0.539 175 E N 0.488 120.695 120.200 0.012 0.000 2.153 175 E HA -0.029 4.313 4.350 -0.013 0.000 0.194 175 E C 2.674 179.248 176.600 -0.043 0.000 0.988 175 E CA 0.732 57.125 56.400 -0.011 0.000 0.811 175 E CB -0.116 29.587 29.700 0.005 0.000 0.746 175 E HN 0.436 nan 8.360 nan 0.000 0.466 176 A N 0.197 122.976 122.820 -0.067 0.000 2.208 176 A HA 0.223 4.536 4.320 -0.013 0.000 0.209 176 A C 1.727 179.244 177.584 -0.112 0.000 1.161 176 A CA 0.793 52.760 52.037 -0.118 0.000 0.782 176 A CB -0.237 18.629 19.000 -0.223 0.000 0.816 176 A HN 0.323 nan 8.150 nan 0.000 0.477 177 G N -1.572 107.171 108.800 -0.096 0.000 2.147 177 G HA2 -0.162 3.791 3.960 -0.013 0.000 0.244 177 G HA3 -0.162 3.791 3.960 -0.013 0.000 0.244 177 G C -0.029 174.812 174.900 -0.099 0.000 1.005 177 G CA 0.198 45.240 45.100 -0.097 0.000 0.713 177 G HN 0.937 nan 8.290 nan 0.000 0.515 178 V N 0.972 120.838 119.914 -0.080 0.000 2.409 178 V HA 0.500 4.613 4.120 -0.013 0.000 0.291 178 V C 0.846 177.010 176.094 0.116 0.000 1.020 178 V CA -1.073 61.235 62.300 0.014 0.000 0.848 178 V CB 1.487 33.303 31.823 -0.012 0.000 0.990 178 V HN 0.390 nan 8.190 nan 0.000 0.430 179 R N 3.289 123.821 120.500 0.053 0.000 2.539 179 R HA 0.576 4.909 4.340 -0.013 0.000 0.275 179 R C -0.937 175.535 176.300 0.287 0.000 1.077 179 R CA -0.551 55.613 56.100 0.107 0.000 1.097 179 R CB 0.906 31.222 30.300 0.026 0.000 1.018 179 R HN 0.476 nan 8.270 nan 0.000 0.483 180 L N 2.853 124.291 121.223 0.358 0.000 2.482 180 L HA 0.428 4.760 4.340 -0.013 0.000 0.269 180 L C -1.465 175.312 176.870 -0.154 0.000 0.967 180 L CA -0.246 54.570 54.840 -0.040 0.000 0.851 180 L CB 1.600 43.424 42.059 -0.393 0.000 1.242 180 L HN 0.607 nan 8.230 nan 0.000 0.404 181 N N 1.688 120.301 118.700 -0.145 0.000 2.571 181 N HA 0.689 5.421 4.740 -0.013 0.000 0.273 181 N C -1.167 174.261 175.510 -0.137 0.000 1.340 181 N CA -0.371 52.593 53.050 -0.144 0.000 0.789 181 N CB 2.404 40.839 38.487 -0.087 0.000 1.514 181 N HN 0.643 nan 8.380 nan 0.000 0.499 182 T N -2.306 112.179 114.554 -0.114 0.000 2.930 182 T HA 0.795 5.138 4.350 -0.013 0.000 0.290 182 T C -0.014 174.656 174.700 -0.050 0.000 1.052 182 T CA -0.788 61.256 62.100 -0.094 0.000 1.017 182 T CB 1.155 69.958 68.868 -0.108 0.000 1.137 182 T HN 0.472 nan 8.240 nan 0.000 0.511 183 I N -1.319 119.230 120.570 -0.035 0.000 2.646 183 I HA 0.879 5.041 4.170 -0.013 0.000 0.299 183 I C -0.527 175.582 176.117 -0.014 0.000 1.036 183 I CA -1.716 59.580 61.300 -0.006 0.000 1.074 183 I CB 2.041 40.050 38.000 0.014 0.000 1.258 183 I HN 0.858 nan 8.210 nan 0.000 0.430 184 A N 5.207 128.025 122.820 -0.004 0.000 2.664 184 A HA 0.731 5.044 4.320 -0.013 0.000 0.338 184 A C -2.726 174.866 177.584 0.012 0.000 1.280 184 A CA -1.603 50.429 52.037 -0.009 0.000 0.809 184 A CB -0.093 18.893 19.000 -0.024 0.000 1.114 184 A HN 0.549 nan 8.150 nan 0.000 0.479 185 P HA 0.196 nan 4.420 nan 0.000 0.269 185 P C 1.132 178.460 177.300 0.048 0.000 1.215 185 P CA 0.431 63.555 63.100 0.040 0.000 0.780 185 P CB 1.251 32.980 31.700 0.049 0.000 0.898 186 G N 1.077 109.907 108.800 0.050 0.000 2.508 186 G HA2 0.317 4.269 3.960 -0.013 0.000 0.212 186 G HA3 0.317 4.269 3.960 -0.013 0.000 0.212 186 G C 0.272 175.209 174.900 0.062 0.000 1.206 186 G CA 0.732 45.867 45.100 0.059 0.000 0.822 186 G HN 0.701 nan 8.290 nan 0.000 0.550 210 V N 2.619 122.190 119.914 -0.571 0.000 2.513 210 V HA 0.489 4.601 4.120 -0.013 0.000 0.299 210 V C -2.328 173.670 176.094 -0.161 0.000 1.035 210 V CA -1.719 60.307 62.300 -0.456 0.000 0.889 210 V CB 1.265 32.658 31.823 -0.715 0.000 0.988 210 V HN 0.426 nan 8.190 nan 0.000 0.440 211 P HA 0.052 nan 4.420 nan 0.000 0.264 211 P C -1.830 175.458 177.300 -0.020 0.000 1.179 211 P CA -0.627 62.453 63.100 -0.032 0.000 0.763 211 P CB 0.244 31.923 31.700 -0.036 0.000 0.806 212 P HA -0.059 nan 4.420 nan 0.000 0.218 212 P C 0.520 177.830 177.300 0.015 0.000 1.152 212 P CA 0.868 63.985 63.100 0.029 0.000 0.826 212 P CB 0.053 31.778 31.700 0.042 0.000 0.790 213 M N 0.788 120.393 119.600 0.008 0.000 2.327 213 M HA 0.332 4.805 4.480 -0.013 0.000 0.353 213 M C 1.001 177.301 176.300 -0.001 0.000 1.539 213 M CA 1.349 56.652 55.300 0.006 0.000 1.039 213 M CB -1.005 31.596 32.600 0.003 0.000 1.967 213 M HN 0.316 nan 8.290 nan 0.000 0.459 214 G N 3.979 112.781 108.800 0.004 0.000 2.141 214 G HA2 -0.240 3.713 3.960 -0.013 0.000 0.242 214 G HA3 -0.240 3.713 3.960 -0.013 0.000 0.242 214 G C -0.125 174.774 174.900 -0.002 0.000 0.982 214 G CA 0.376 45.475 45.100 -0.001 0.000 0.662 214 G HN 1.006 nan 8.290 nan 0.000 0.527 215 R N -1.421 119.081 120.500 0.004 0.000 2.739 215 R HA 0.794 5.127 4.340 -0.013 0.000 0.271 215 R C -0.206 176.108 176.300 0.024 0.000 1.010 215 R CA -1.234 54.870 56.100 0.007 0.000 0.897 215 R CB 1.236 31.533 30.300 -0.005 0.000 1.236 215 R HN 0.135 nan 8.270 nan 0.000 0.466 216 R N 0.451 120.968 120.500 0.029 0.000 2.560 216 R HA 0.517 4.849 4.340 -0.013 0.000 0.270 216 R C -0.220 176.115 176.300 0.058 0.000 1.074 216 R CA -0.252 55.871 56.100 0.038 0.000 1.140 216 R CB 1.435 31.754 30.300 0.033 0.000 1.073 216 R HN 0.726 nan 8.270 nan 0.000 0.527 217 A N 1.549 124.406 122.820 0.060 0.000 2.279 217 A HA 0.284 4.597 4.320 -0.013 0.000 0.303 217 A C -0.371 177.256 177.584 0.072 0.000 1.108 217 A CA -0.623 51.461 52.037 0.078 0.000 0.830 217 A CB 0.681 19.719 19.000 0.063 0.000 1.106 217 A HN 0.551 nan 8.150 nan 0.000 0.493 218 E N 0.633 120.881 120.200 0.080 0.000 2.277 218 E HA 0.260 4.603 4.350 -0.013 0.000 0.274 218 E C -1.866 174.752 176.600 0.029 0.000 1.022 218 E CA -1.891 54.542 56.400 0.054 0.000 0.853 218 E CB 0.726 30.457 29.700 0.052 0.000 1.086 218 E HN 0.281 nan 8.360 nan 0.000 0.397 219 P HA -0.187 nan 4.420 nan 0.000 0.218 219 P C 1.329 178.633 177.300 0.006 0.000 1.146 219 P CA 1.572 64.682 63.100 0.017 0.000 0.813 219 P CB 0.224 31.934 31.700 0.016 0.000 0.778 220 S N -0.462 115.232 115.700 -0.010 0.000 2.419 220 S HA -0.177 4.285 4.470 -0.013 0.000 0.233 220 S C 1.701 176.281 174.600 -0.033 0.000 1.016 220 S CA 1.071 59.253 58.200 -0.030 0.000 0.974 220 S CB -1.052 62.109 63.200 -0.065 0.000 0.786 220 S HN 0.294 nan 8.310 nan 0.000 0.492 221 E N 0.251 120.436 120.200 -0.025 0.000 2.427 221 E HA 0.091 4.433 4.350 -0.013 0.000 0.196 221 E C 1.617 178.224 176.600 0.012 0.000 1.028 221 E CA 0.508 56.900 56.400 -0.013 0.000 0.864 221 E CB -0.104 29.603 29.700 0.011 0.000 0.813 221 E HN 0.498 nan 8.360 nan 0.000 0.514 222 M N -0.118 119.493 119.600 0.018 0.000 2.429 222 M HA 0.111 4.584 4.480 -0.013 0.000 0.265 222 M C 2.409 178.727 176.300 0.030 0.000 1.120 222 M CA 0.709 56.025 55.300 0.028 0.000 1.173 222 M CB -0.753 31.864 32.600 0.028 0.000 1.343 222 M HN 0.083 nan 8.290 nan 0.000 0.464 223 A N 1.002 123.835 122.820 0.021 0.000 1.933 223 A HA -0.139 4.173 4.320 -0.013 0.000 0.218 223 A C 2.393 179.997 177.584 0.034 0.000 1.175 223 A CA 2.334 54.385 52.037 0.023 0.000 0.628 223 A CB -0.903 18.106 19.000 0.014 0.000 0.814 223 A HN 0.603 nan 8.150 nan 0.000 0.444 224 S N -0.501 115.215 115.700 0.027 0.000 2.402 224 S HA -0.086 4.377 4.470 -0.013 0.000 0.229 224 S C 1.664 176.317 174.600 0.089 0.000 1.021 224 S CA 1.334 59.558 58.200 0.040 0.000 0.974 224 S CB -0.697 62.506 63.200 0.005 0.000 0.800 224 S HN 0.249 nan 8.310 nan 0.000 0.484 225 V N 1.894 121.863 119.914 0.091 0.000 2.488 225 V HA 0.009 4.121 4.120 -0.013 0.000 0.246 225 V C 2.395 178.605 176.094 0.194 0.000 1.046 225 V CA 1.314 63.712 62.300 0.164 0.000 1.053 225 V CB -0.699 31.194 31.823 0.116 0.000 0.679 225 V HN 0.465 nan 8.190 nan 0.000 0.458 226 I N 0.747 121.377 120.570 0.099 0.000 2.226 226 I HA -0.234 3.929 4.170 -0.013 0.000 0.245 226 I C 2.713 178.854 176.117 0.040 0.000 1.100 226 I CA 1.456 62.787 61.300 0.051 0.000 1.374 226 I CB -0.586 37.428 38.000 0.024 0.000 1.057 226 I HN 0.289 nan 8.210 nan 0.000 0.413 227 A N 1.008 123.869 122.820 0.068 0.000 1.908 227 A HA -0.289 4.023 4.320 -0.013 0.000 0.218 227 A C 2.279 179.914 177.584 0.084 0.000 1.181 227 A CA 1.841 53.919 52.037 0.067 0.000 0.627 227 A CB -1.100 17.949 19.000 0.082 0.000 0.818 227 A HN 0.541 nan 8.150 nan 0.000 0.445 228 F N 0.439 120.396 119.950 0.012 0.000 2.102 228 F HA -0.135 4.386 4.527 -0.011 0.000 0.298 228 F C 1.794 177.603 175.800 0.015 0.000 1.105 228 F CA 1.842 59.851 58.000 0.014 0.000 1.239 228 F CB -0.258 38.749 39.000 0.011 0.000 0.991 228 F HN 0.123 nan 8.300 nan 0.000 0.474 229 L N 0.133 121.071 121.223 -0.474 0.000 2.265 229 L HA -0.190 4.143 4.340 -0.013 0.000 0.215 229 L C 1.973 178.656 176.870 -0.311 0.000 1.117 229 L CA 0.633 55.150 54.840 -0.539 0.000 0.782 229 L CB -0.453 41.478 42.059 -0.214 0.000 0.914 229 L HN 0.324 nan 8.230 nan 0.000 0.441 230 M N -1.043 118.445 119.600 -0.188 0.000 2.495 230 M HA 0.094 4.567 4.480 -0.013 0.000 0.237 230 M C 1.002 177.240 176.300 -0.103 0.000 1.131 230 M CA 0.267 55.493 55.300 -0.123 0.000 1.032 230 M CB -0.551 31.994 32.600 -0.092 0.000 1.513 230 M HN 0.228 nan 8.290 nan 0.000 0.488 231 S N -0.491 115.132 115.700 -0.128 0.000 2.718 231 S HA 0.500 4.962 4.470 -0.013 0.000 0.300 231 S C -2.173 172.375 174.600 -0.087 0.000 1.117 231 S CA -1.176 56.986 58.200 -0.063 0.000 1.002 231 S CB 1.810 65.013 63.200 0.005 0.000 1.092 231 S HN -0.118 nan 8.310 nan 0.000 0.542 232 P HA 0.048 nan 4.420 nan 0.000 0.223 232 P C 1.251 178.554 177.300 0.004 0.000 1.144 232 P CA 1.335 64.422 63.100 -0.022 0.000 0.783 232 P CB -0.206 31.493 31.700 -0.001 0.000 0.771 233 A N -0.056 122.783 122.820 0.032 0.000 2.067 233 A HA 0.043 4.356 4.320 -0.013 0.000 0.219 233 A C 1.924 179.579 177.584 0.119 0.000 1.158 233 A CA 1.589 53.708 52.037 0.137 0.000 0.661 233 A CB -1.031 18.149 19.000 0.300 0.000 0.801 233 A HN 0.222 nan 8.150 nan 0.000 0.452 234 A N 0.065 122.790 122.820 -0.158 0.000 2.610 234 A HA 0.405 4.718 4.320 -0.013 0.000 0.286 234 A C 1.726 179.258 177.584 -0.086 0.000 1.306 234 A CA 0.757 52.635 52.037 -0.266 0.000 0.942 234 A CB -0.697 17.837 19.000 -0.777 0.000 1.112 234 A HN 0.756 nan 8.150 nan 0.000 0.527 235 S N -1.247 114.451 115.700 -0.003 0.000 2.440 235 S HA -0.211 4.251 4.470 -0.013 0.000 0.240 235 S C 1.205 175.877 174.600 0.121 0.000 1.014 235 S CA 1.569 59.790 58.200 0.036 0.000 0.980 235 S CB -0.508 62.723 63.200 0.051 0.000 0.775 235 S HN 0.612 nan 8.310 nan 0.000 0.499 236 Y N 1.135 121.434 120.300 -0.002 0.000 2.584 236 Y HA 0.489 5.029 4.550 -0.015 0.000 0.254 236 Y C -0.114 175.814 175.900 0.046 0.000 1.177 236 Y CA -0.921 57.191 58.100 0.021 0.000 1.216 236 Y CB 0.712 39.190 38.460 0.028 0.000 1.172 236 Y HN 0.056 nan 8.280 nan 0.000 0.529 237 V N 1.963 121.905 119.914 0.047 0.000 2.348 237 V HA 0.250 4.362 4.120 -0.013 0.000 0.270 237 V C -0.949 175.160 176.094 0.024 0.000 1.037 237 V CA -0.302 62.012 62.300 0.023 0.000 0.872 237 V CB 0.487 32.322 31.823 0.019 0.000 1.002 237 V HN 0.255 nan 8.190 nan 0.000 0.464 238 H N 2.889 121.881 119.070 -0.130 0.000 2.954 238 H HA 0.565 5.112 4.556 -0.014 0.000 0.361 238 H C 0.577 175.837 175.328 -0.113 0.000 1.122 238 H CA 0.073 56.046 56.048 -0.126 0.000 1.217 238 H CB 1.854 31.526 29.762 -0.151 0.000 1.776 238 H HN 0.698 nan 8.280 nan 0.000 0.533 239 G N 2.083 110.510 108.800 -0.621 0.000 2.168 239 G HA2 -0.141 3.812 3.960 -0.013 0.000 0.263 239 G HA3 -0.141 3.812 3.960 -0.013 0.000 0.263 239 G C 0.383 175.127 174.900 -0.259 0.000 0.977 239 G CA 0.530 45.320 45.100 -0.517 0.000 0.659 239 G HN 1.008 nan 8.290 nan 0.000 0.533 240 A N -0.725 121.993 122.820 -0.169 0.000 2.279 240 A HA 0.809 5.121 4.320 -0.013 0.000 0.303 240 A C 0.281 177.819 177.584 -0.078 0.000 1.108 240 A CA 0.471 52.454 52.037 -0.090 0.000 0.830 240 A CB 0.870 19.851 19.000 -0.031 0.000 1.106 240 A HN 0.892 nan 8.150 nan 0.000 0.493 241 Q N 0.766 120.537 119.800 -0.047 0.000 2.341 241 Q HA 0.551 4.884 4.340 -0.013 0.000 0.268 241 Q C -1.832 174.168 176.000 -0.001 0.000 1.013 241 Q CA -0.426 55.354 55.803 -0.039 0.000 0.798 241 Q CB 0.774 29.483 28.738 -0.048 0.000 1.253 241 Q HN 0.555 nan 8.270 nan 0.000 0.457 242 I N 4.441 125.018 120.570 0.013 0.000 2.297 242 I HA 0.195 4.357 4.170 -0.013 0.000 0.291 242 I C -0.518 175.616 176.117 0.029 0.000 1.033 242 I CA -0.380 60.944 61.300 0.039 0.000 1.253 242 I CB 1.464 39.512 38.000 0.080 0.000 1.396 242 I HN 0.404 nan 8.210 nan 0.000 0.476 243 V N 7.894 127.824 119.914 0.027 0.000 2.488 243 V HA 0.253 4.365 4.120 -0.013 0.000 0.277 243 V C 0.399 176.510 176.094 0.028 0.000 1.046 243 V CA -0.120 62.195 62.300 0.025 0.000 0.986 243 V CB 0.575 32.416 31.823 0.030 0.000 0.989 243 V HN 0.449 nan 8.190 nan 0.000 0.475 244 I N 5.444 126.032 120.570 0.030 0.000 2.555 244 I HA 0.377 4.539 4.170 -0.013 0.000 0.275 244 I C -0.255 175.883 176.117 0.035 0.000 1.082 244 I CA -0.140 61.179 61.300 0.032 0.000 1.167 244 I CB 1.052 39.072 38.000 0.035 0.000 1.312 244 I HN 0.746 nan 8.210 nan 0.000 0.493 245 D N 3.052 123.474 120.400 0.036 0.000 2.602 245 D HA 0.120 4.753 4.640 -0.013 0.000 0.265 245 D C 1.065 177.389 176.300 0.039 0.000 1.454 245 D CA 0.085 54.110 54.000 0.041 0.000 0.795 245 D CB 0.558 41.387 40.800 0.047 0.000 1.140 245 D HN 0.564 nan 8.370 nan 0.000 0.486 246 G N 0.199 109.020 108.800 0.035 0.000 2.166 246 G HA2 -0.099 3.854 3.960 -0.013 0.000 0.260 246 G HA3 -0.099 3.854 3.960 -0.013 0.000 0.260 246 G C 1.248 176.164 174.900 0.026 0.000 0.986 246 G CA 0.841 45.960 45.100 0.031 0.000 0.683 246 G HN 1.525 nan 8.290 nan 0.000 0.527 247 G N -1.234 107.583 108.800 0.028 0.000 2.195 247 G HA2 -0.192 3.761 3.960 -0.013 0.000 0.224 247 G HA3 -0.192 3.761 3.960 -0.013 0.000 0.224 247 G C 1.138 176.059 174.900 0.034 0.000 0.990 247 G CA 0.513 45.629 45.100 0.026 0.000 0.639 247 G HN 0.857 nan 8.290 nan 0.000 0.514 248 I N 1.819 122.413 120.570 0.041 0.000 2.208 248 I HA -0.096 4.066 4.170 -0.013 0.000 0.245 248 I C 2.290 178.444 176.117 0.062 0.000 1.097 248 I CA 2.356 63.685 61.300 0.048 0.000 1.363 248 I CB -1.130 36.903 38.000 0.055 0.000 1.051 248 I HN 0.334 nan 8.210 nan 0.000 0.413 249 D N 0.797 121.240 120.400 0.073 0.000 2.144 249 D HA -0.132 4.501 4.640 -0.013 0.000 0.199 249 D C 2.177 178.526 176.300 0.081 0.000 0.984 249 D CA 1.493 55.548 54.000 0.091 0.000 0.834 249 D CB 0.165 41.018 40.800 0.088 0.000 0.955 249 D HN 0.284 nan 8.370 nan 0.000 0.465 250 A N -0.233 122.626 122.820 0.064 0.000 1.902 250 A HA -0.098 4.215 4.320 -0.013 0.000 0.217 250 A C 2.484 180.100 177.584 0.054 0.000 1.181 250 A CA 1.529 53.602 52.037 0.060 0.000 0.623 250 A CB -0.783 18.239 19.000 0.037 0.000 0.818 250 A HN 0.214 nan 8.150 nan 0.000 0.443 251 V N -0.037 119.903 119.914 0.043 0.000 2.343 251 V HA -0.295 3.818 4.120 -0.013 0.000 0.247 251 V C 2.616 178.732 176.094 0.037 0.000 1.051 251 V CA 2.221 64.541 62.300 0.035 0.000 1.036 251 V CB -0.690 31.149 31.823 0.027 0.000 0.654 251 V HN 0.569 nan 8.190 nan 0.000 0.451 252 M N -0.694 118.932 119.600 0.044 0.000 2.236 252 M HA 0.029 4.502 4.480 -0.013 0.000 0.266 252 M C 0.851 177.179 176.300 0.046 0.000 1.070 252 M CA 1.408 56.730 55.300 0.037 0.000 1.137 252 M CB 0.022 32.645 32.600 0.038 0.000 1.378 252 M HN 0.162 nan 8.290 nan 0.000 0.426 253 R N 0.478 121.019 120.500 0.069 0.000 2.748 253 R HA 0.217 4.549 4.340 -0.013 0.000 0.283 253 R C -2.010 174.355 176.300 0.109 0.000 1.507 253 R CA -1.171 54.976 56.100 0.078 0.000 1.666 253 R CB 0.329 30.682 30.300 0.088 0.000 1.237 253 R HN 0.078 nan 8.270 nan 0.000 0.633 254 P HA -0.181 nan 4.420 nan 0.000 0.218 254 P C 1.048 178.469 177.300 0.203 0.000 1.148 254 P CA 1.548 64.721 63.100 0.121 0.000 0.822 254 P CB 0.277 32.023 31.700 0.077 0.000 0.784 255 T N -4.926 109.720 114.554 0.153 0.000 3.086 255 T HA 0.148 4.491 4.350 -0.013 0.000 0.250 255 T C 0.769 175.451 174.700 -0.030 0.000 1.074 255 T CA -0.150 62.039 62.100 0.148 0.000 0.988 255 T CB -0.282 68.620 68.868 0.058 0.000 0.988 255 T HN 0.160 nan 8.240 nan 0.000 0.530 256 Q N 1.085 120.885 119.800 0.000 0.000 2.331 256 Q HA 0.663 4.996 4.340 -0.013 0.000 0.267 256 Q C -1.272 174.708 176.000 -0.033 0.000 1.006 256 Q CA -1.064 54.626 55.803 -0.189 0.000 0.818 256 Q CB 1.778 30.475 28.738 -0.068 0.000 1.276 256 Q HN 0.572 nan 8.270 nan 0.000 0.450 257 F N 0.000 119.956 119.950 0.011 0.000 2.286 257 F HA 0.000 4.530 4.527 0.005 0.000 0.279 257 F CA 0.000 58.004 58.000 0.006 0.000 1.383 257 F CB 0.000 39.005 39.000 0.008 0.000 1.145 257 F HN 0.000 nan 8.300 nan 0.000 0.574