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 1fk8_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 NTIAPGATET PXXXXXXXXX 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 S N 2.009 117.750 115.700 0.069 0.000 2.528 2 S HA 0.629 5.094 4.470 -0.008 0.000 0.303 2 S C -0.827 173.855 174.600 0.136 0.000 1.123 2 S CA -0.653 57.627 58.200 0.133 0.000 1.138 2 S CB -0.010 63.317 63.200 0.212 0.000 0.984 2 S HN 0.304 nan 8.310 nan 0.000 0.474 3 I N 5.417 126.021 120.570 0.056 0.000 2.365 3 I HA 0.412 4.577 4.170 -0.008 0.000 0.291 3 I C -0.301 175.788 176.117 -0.047 0.000 1.004 3 I CA -0.568 60.735 61.300 0.005 0.000 1.311 3 I CB 1.066 39.048 38.000 -0.030 0.000 1.401 3 I HN 0.391 nan 8.210 nan 0.000 0.491 4 I N 7.138 127.666 120.570 -0.069 0.000 2.418 4 I HA 0.307 4.472 4.170 -0.008 0.000 0.287 4 I C -0.131 175.930 176.117 -0.093 0.000 1.008 4 I CA -0.650 60.578 61.300 -0.120 0.000 1.104 4 I CB 1.782 39.670 38.000 -0.186 0.000 1.264 4 I HN 0.148 nan 8.210 nan 0.000 0.438 5 V N 7.567 127.415 119.914 -0.111 0.000 2.465 5 V HA 0.434 4.549 4.120 -0.008 0.000 0.279 5 V C 0.245 176.312 176.094 -0.046 0.000 1.045 5 V CA -0.310 61.921 62.300 -0.115 0.000 0.938 5 V CB 1.824 33.495 31.823 -0.252 0.000 0.986 5 V HN 0.433 nan 8.190 nan 0.000 0.467 6 I N 4.539 125.097 120.570 -0.019 0.000 2.439 6 I HA 0.360 4.525 4.170 -0.008 0.000 0.285 6 I C 0.213 176.350 176.117 0.033 0.000 1.021 6 I CA -0.275 61.031 61.300 0.010 0.000 1.091 6 I CB 2.125 40.127 38.000 0.002 0.000 1.242 6 I HN 0.679 nan 8.210 nan 0.000 0.439 7 S N 3.646 119.378 115.700 0.055 0.000 2.610 7 S HA 0.637 5.102 4.470 -0.008 0.000 0.273 7 S C 0.960 175.587 174.600 0.044 0.000 1.274 7 S CA 0.192 58.430 58.200 0.063 0.000 1.023 7 S CB 1.595 64.844 63.200 0.083 0.000 0.962 7 S HN 1.190 nan 8.310 nan 0.000 0.523 8 G N 0.468 109.294 108.800 0.043 0.000 2.221 8 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.265 8 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.265 8 G C 0.848 175.766 174.900 0.031 0.000 1.041 8 G CA 0.336 45.458 45.100 0.037 0.000 0.807 8 G HN 1.942 nan 8.290 nan 0.000 0.502 9 C N -1.978 117.339 119.300 0.028 0.000 2.456 9 C HA 0.534 4.989 4.460 -0.008 0.000 0.279 9 C C 2.986 177.989 174.990 0.021 0.000 1.427 9 C CA 0.812 59.844 59.018 0.022 0.000 1.778 9 C CB -0.958 26.794 27.740 0.019 0.000 1.842 9 C HN 1.378 nan 8.230 nan 0.000 0.531 10 A N 1.436 124.269 122.820 0.023 0.000 1.930 10 A HA 0.240 4.555 4.320 -0.008 0.000 0.217 10 A C 1.419 179.015 177.584 0.019 0.000 1.175 10 A CA 2.053 54.102 52.037 0.020 0.000 0.627 10 A CB -0.730 18.283 19.000 0.021 0.000 0.815 10 A HN 0.858 nan 8.150 nan 0.000 0.443 11 T N -6.483 108.083 114.554 0.021 0.000 2.696 11 T HA 0.583 4.928 4.350 -0.008 0.000 0.291 11 T C 0.891 175.604 174.700 0.022 0.000 1.095 11 T CA 0.253 62.365 62.100 0.020 0.000 1.026 11 T CB 0.838 69.718 68.868 0.020 0.000 1.390 11 T HN 1.893 nan 8.240 nan 0.000 0.513 12 G N 0.706 109.519 108.800 0.022 0.000 2.627 12 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.312 12 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.312 12 G C 0.939 175.853 174.900 0.023 0.000 1.299 12 G CA 0.659 45.773 45.100 0.023 0.000 0.989 12 G HN 1.111 nan 8.290 nan 0.000 0.547 13 I N 1.570 122.156 120.570 0.026 0.000 2.208 13 I HA -0.093 4.072 4.170 -0.008 0.000 0.245 13 I C 3.128 179.258 176.117 0.021 0.000 1.097 13 I CA 1.833 63.148 61.300 0.025 0.000 1.363 13 I CB -0.878 37.139 38.000 0.028 0.000 1.051 13 I HN 0.627 nan 8.210 nan 0.000 0.413 14 G N 0.672 109.485 108.800 0.023 0.000 2.440 14 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.218 14 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.218 14 G C 1.867 176.778 174.900 0.018 0.000 1.154 14 G CA 0.923 46.035 45.100 0.020 0.000 0.767 14 G HN 0.505 nan 8.290 nan 0.000 0.552 15 A N 1.020 123.851 122.820 0.018 0.000 1.898 15 A HA 0.340 4.655 4.320 -0.008 0.000 0.216 15 A C 2.793 180.385 177.584 0.014 0.000 1.181 15 A CA 2.131 54.178 52.037 0.016 0.000 0.620 15 A CB -0.701 18.309 19.000 0.016 0.000 0.819 15 A HN 0.783 nan 8.150 nan 0.000 0.442 16 A N -1.116 121.712 122.820 0.014 0.000 1.969 16 A HA -0.033 4.282 4.320 -0.008 0.000 0.218 16 A C 2.257 179.848 177.584 0.013 0.000 1.169 16 A CA 2.138 54.182 52.037 0.011 0.000 0.635 16 A CB -1.024 17.982 19.000 0.010 0.000 0.810 16 A HN 0.415 nan 8.150 nan 0.000 0.445 17 T N -0.814 113.749 114.554 0.015 0.000 2.812 17 T HA -0.094 4.251 4.350 -0.008 0.000 0.264 17 T C 2.053 176.763 174.700 0.017 0.000 1.042 17 T CA 1.356 63.465 62.100 0.016 0.000 1.140 17 T CB -0.194 68.681 68.868 0.012 0.000 0.870 17 T HN 0.606 nan 8.240 nan 0.000 0.445 18 R N 1.381 121.890 120.500 0.016 0.000 2.091 18 R HA -0.086 4.249 4.340 -0.008 0.000 0.238 18 R C 2.427 178.741 176.300 0.024 0.000 1.136 18 R CA 1.627 57.738 56.100 0.018 0.000 0.959 18 R CB -0.162 30.148 30.300 0.015 0.000 0.856 18 R HN 0.258 nan 8.270 nan 0.000 0.437 19 K N 0.065 120.477 120.400 0.019 0.000 2.032 19 K HA -0.126 4.189 4.320 -0.008 0.000 0.209 19 K C 1.862 178.475 176.600 0.022 0.000 1.048 19 K CA 1.870 58.166 56.287 0.017 0.000 0.927 19 K CB -0.013 32.493 32.500 0.009 0.000 0.712 19 K HN 0.131 nan 8.250 nan 0.000 0.441 20 V N 1.793 121.721 119.914 0.024 0.000 2.307 20 V HA -0.235 3.880 4.120 -0.008 0.000 0.245 20 V C 2.344 178.474 176.094 0.059 0.000 1.045 20 V CA 1.547 63.865 62.300 0.031 0.000 1.024 20 V CB -0.353 31.486 31.823 0.028 0.000 0.651 20 V HN 0.324 nan 8.190 nan 0.000 0.449 21 L N -0.471 120.798 121.223 0.075 0.000 2.141 21 L HA -0.144 4.191 4.340 -0.008 0.000 0.209 21 L C 2.524 179.496 176.870 0.170 0.000 1.094 21 L CA 1.404 56.337 54.840 0.156 0.000 0.763 21 L CB -0.564 41.546 42.059 0.085 0.000 0.908 21 L HN 0.394 nan 8.230 nan 0.000 0.437 22 E N 0.275 120.529 120.200 0.089 0.000 2.106 22 E HA -0.173 4.172 4.350 -0.008 0.000 0.192 22 E C 2.298 178.914 176.600 0.027 0.000 0.984 22 E CA 1.025 57.461 56.400 0.060 0.000 0.806 22 E CB -0.061 29.661 29.700 0.037 0.000 0.750 22 E HN 0.477 nan 8.360 nan 0.000 0.458 23 A N 1.090 123.925 122.820 0.024 0.000 2.015 23 A HA -0.012 4.303 4.320 -0.008 0.000 0.219 23 A C 2.192 179.769 177.584 -0.013 0.000 1.163 23 A CA 1.299 53.338 52.037 0.004 0.000 0.646 23 A CB -0.258 18.746 19.000 0.006 0.000 0.806 23 A HN 0.251 nan 8.150 nan 0.000 0.448 24 A N -1.686 121.132 122.820 -0.003 0.000 2.252 24 A HA 0.411 4.726 4.320 -0.008 0.000 0.207 24 A C 1.713 179.166 177.584 -0.218 0.000 1.194 24 A CA 1.159 53.160 52.037 -0.060 0.000 0.809 24 A CB -0.971 18.047 19.000 0.031 0.000 0.814 24 A HN 1.812 nan 8.150 nan 0.000 0.482 25 G N -1.437 107.269 108.800 -0.157 0.000 2.175 25 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.244 25 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.244 25 G C 0.080 174.858 174.900 -0.204 0.000 0.982 25 G CA 0.184 45.174 45.100 -0.184 0.000 0.641 25 G HN 0.665 nan 8.290 nan 0.000 0.527 26 H N 0.431 119.500 119.070 -0.002 0.000 2.562 26 H HA 0.408 4.958 4.556 -0.009 0.000 0.352 26 H C 0.455 175.779 175.328 -0.007 0.000 1.125 26 H CA 0.225 56.271 56.048 -0.004 0.000 1.379 26 H CB 1.102 30.860 29.762 -0.007 0.000 1.464 26 H HN 0.426 nan 8.280 nan 0.000 0.563 27 Q N 2.879 122.756 119.800 0.129 0.000 2.296 27 Q HA 0.230 4.565 4.340 -0.008 0.000 0.257 27 Q C -0.875 175.152 176.000 0.045 0.000 0.942 27 Q CA -0.772 55.067 55.803 0.060 0.000 0.939 27 Q CB 0.459 29.218 28.738 0.036 0.000 1.198 27 Q HN 0.408 nan 8.270 nan 0.000 0.429 28 I N 4.375 124.961 120.570 0.028 0.000 2.359 28 I HA 0.275 4.440 4.170 -0.008 0.000 0.294 28 I C -0.298 175.813 176.117 -0.010 0.000 0.987 28 I CA -0.760 60.544 61.300 0.006 0.000 1.225 28 I CB 1.595 39.602 38.000 0.012 0.000 1.366 28 I HN 0.389 nan 8.210 nan 0.000 0.466 29 V N 5.817 125.713 119.914 -0.030 0.000 2.304 29 V HA 0.528 4.643 4.120 -0.008 0.000 0.278 29 V C 0.673 176.749 176.094 -0.030 0.000 1.018 29 V CA -0.548 61.730 62.300 -0.037 0.000 0.814 29 V CB 1.208 32.988 31.823 -0.071 0.000 1.021 29 V HN 0.928 nan 8.190 nan 0.000 0.440 30 G N 4.664 113.459 108.800 -0.008 0.000 2.451 30 G HA2 0.746 4.701 3.960 -0.008 0.000 0.303 30 G HA3 0.746 4.701 3.960 -0.008 0.000 0.303 30 G C -0.770 174.141 174.900 0.018 0.000 1.166 30 G CA -0.492 44.611 45.100 0.006 0.000 0.884 30 G HN 0.594 nan 8.290 nan 0.000 0.514 31 I N 1.195 121.785 120.570 0.034 0.000 2.478 31 I HA 0.449 4.614 4.170 -0.008 0.000 0.287 31 I C -0.998 175.147 176.117 0.046 0.000 1.042 31 I CA -0.541 60.789 61.300 0.050 0.000 1.067 31 I CB 2.255 40.305 38.000 0.083 0.000 1.233 31 I HN 0.371 nan 8.210 nan 0.000 0.431 32 D N 3.557 123.982 120.400 0.041 0.000 2.769 32 D HA 0.281 4.916 4.640 -0.008 0.000 0.309 32 D C 0.353 176.673 176.300 0.033 0.000 1.315 32 D CA -0.484 53.538 54.000 0.037 0.000 0.780 32 D CB 1.620 42.439 40.800 0.032 0.000 1.312 32 D HN 0.486 nan 8.370 nan 0.000 0.437 33 I N -1.037 119.552 120.570 0.031 0.000 3.111 33 I HA 0.146 4.311 4.170 -0.008 0.000 0.272 33 I C 0.807 176.938 176.117 0.023 0.000 1.268 33 I CA 0.553 61.870 61.300 0.028 0.000 1.467 33 I CB -0.163 37.853 38.000 0.027 0.000 1.087 33 I HN 0.260 nan 8.210 nan 0.000 0.467 34 R N -0.508 120.005 120.500 0.023 0.000 2.741 34 R HA 0.230 4.565 4.340 -0.008 0.000 0.276 34 R C -1.314 174.997 176.300 0.019 0.000 1.028 34 R CA -0.666 55.445 56.100 0.019 0.000 0.865 34 R CB 0.150 30.460 30.300 0.017 0.000 1.268 34 R HN -0.020 nan 8.270 nan 0.000 0.475 35 D N -0.445 119.965 120.400 0.016 0.000 2.697 35 D HA -0.186 4.449 4.640 -0.008 0.000 0.235 35 D C -0.912 175.397 176.300 0.015 0.000 1.167 35 D CA 1.865 55.873 54.000 0.015 0.000 0.656 35 D CB -0.979 39.830 40.800 0.014 0.000 1.025 35 D HN 0.807 nan 8.370 nan 0.000 0.419 36 A N -0.313 122.517 122.820 0.016 0.000 2.594 36 A HA 0.539 4.854 4.320 -0.008 0.000 0.295 36 A C 0.742 178.334 177.584 0.014 0.000 1.071 36 A CA -0.648 51.398 52.037 0.016 0.000 0.685 36 A CB 1.294 20.307 19.000 0.021 0.000 1.285 36 A HN -0.119 nan 8.150 nan 0.000 0.405 37 E N -0.239 119.967 120.200 0.010 0.000 2.204 37 E HA 0.036 4.381 4.350 -0.008 0.000 0.194 37 E C 0.132 176.739 176.600 0.012 0.000 0.989 37 E CA 1.403 57.808 56.400 0.007 0.000 0.824 37 E CB 0.062 29.762 29.700 0.000 0.000 0.756 37 E HN 0.351 nan 8.360 nan 0.000 0.477 38 V N 2.174 122.099 119.914 0.018 0.000 2.349 38 V HA 0.177 4.292 4.120 -0.008 0.000 0.284 38 V C -0.535 175.579 176.094 0.032 0.000 1.014 38 V CA -0.682 61.634 62.300 0.028 0.000 0.826 38 V CB 1.344 33.190 31.823 0.038 0.000 1.009 38 V HN 0.078 nan 8.190 nan 0.000 0.431 39 I N 4.533 125.120 120.570 0.029 0.000 2.396 39 I HA 0.691 4.856 4.170 -0.008 0.000 0.289 39 I C 0.506 176.643 176.117 0.033 0.000 1.056 39 I CA 0.454 61.771 61.300 0.028 0.000 1.365 39 I CB 0.925 38.938 38.000 0.023 0.000 1.407 39 I HN 0.758 nan 8.210 nan 0.000 0.509 40 A N 5.716 128.558 122.820 0.036 0.000 2.594 40 A HA 0.476 4.791 4.320 -0.008 0.000 0.296 40 A C -1.373 176.234 177.584 0.039 0.000 1.061 40 A CA -0.708 51.352 52.037 0.039 0.000 0.689 40 A CB 1.716 20.745 19.000 0.049 0.000 1.280 40 A HN 0.569 nan 8.150 nan 0.000 0.406 41 D N 2.081 122.503 120.400 0.036 0.000 2.414 41 D HA 0.441 5.076 4.640 -0.008 0.000 0.232 41 D C 0.239 176.564 176.300 0.041 0.000 1.070 41 D CA -0.323 53.699 54.000 0.037 0.000 0.839 41 D CB 1.066 41.885 40.800 0.031 0.000 1.079 41 D HN 0.410 nan 8.370 nan 0.000 0.521 42 L N 2.876 124.129 121.223 0.049 0.000 2.645 42 L HA -0.001 4.334 4.340 -0.008 0.000 0.235 42 L C 2.081 178.990 176.870 0.066 0.000 1.150 42 L CA 0.074 54.947 54.840 0.055 0.000 0.911 42 L CB -0.328 41.768 42.059 0.061 0.000 1.077 42 L HN 0.321 nan 8.230 nan 0.000 0.438 43 S N -1.850 113.884 115.700 0.057 0.000 2.481 43 S HA -0.042 4.423 4.470 -0.008 0.000 0.231 43 S C 1.055 175.684 174.600 0.048 0.000 0.996 43 S CA 0.399 58.636 58.200 0.063 0.000 0.942 43 S CB -0.533 62.697 63.200 0.051 0.000 0.768 43 S HN 0.495 nan 8.310 nan 0.000 0.520 44 T N -2.867 111.704 114.554 0.028 0.000 2.908 44 T HA 0.816 5.161 4.350 -0.008 0.000 0.290 44 T C 1.111 175.803 174.700 -0.015 0.000 1.034 44 T CA -0.391 61.710 62.100 0.002 0.000 1.010 44 T CB 1.637 70.505 68.868 -0.001 0.000 1.068 44 T HN 0.115 nan 8.240 nan 0.000 0.481 45 A N 1.047 123.836 122.820 -0.052 0.000 1.908 45 A HA -0.080 4.235 4.320 -0.008 0.000 0.218 45 A C 2.172 179.733 177.584 -0.039 0.000 1.181 45 A CA 2.167 54.161 52.037 -0.072 0.000 0.627 45 A CB -1.124 17.811 19.000 -0.108 0.000 0.818 45 A HN 0.963 nan 8.150 nan 0.000 0.445 46 E N -0.122 120.062 120.200 -0.027 0.000 2.106 46 E HA -0.019 4.326 4.350 -0.008 0.000 0.192 46 E C 2.003 178.602 176.600 -0.002 0.000 0.984 46 E CA 1.429 57.820 56.400 -0.014 0.000 0.806 46 E CB -0.782 28.912 29.700 -0.010 0.000 0.750 46 E HN 0.406 nan 8.360 nan 0.000 0.458 47 G N 0.357 109.159 108.800 0.004 0.000 2.418 47 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.217 47 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.217 47 G C 1.635 176.548 174.900 0.022 0.000 1.158 47 G CA 0.860 45.969 45.100 0.016 0.000 0.771 47 G HN 0.217 nan 8.290 nan 0.000 0.545 48 R N -0.137 120.372 120.500 0.015 0.000 2.090 48 R HA 0.058 4.393 4.340 -0.008 0.000 0.228 48 R C 2.464 178.766 176.300 0.005 0.000 1.110 48 R CA 1.150 57.258 56.100 0.014 0.000 0.973 48 R CB -0.186 30.119 30.300 0.007 0.000 0.869 48 R HN 0.175 nan 8.270 nan 0.000 0.440 49 K N 1.092 121.490 120.400 -0.003 0.000 2.063 49 K HA -0.220 4.095 4.320 -0.008 0.000 0.208 49 K C 2.123 178.734 176.600 0.018 0.000 1.048 49 K CA 1.611 57.896 56.287 -0.003 0.000 0.928 49 K CB -0.102 32.393 32.500 -0.009 0.000 0.713 49 K HN -0.063 nan 8.250 nan 0.000 0.442 50 Q N -0.344 119.470 119.800 0.023 0.000 2.123 50 Q HA 0.078 4.413 4.340 -0.008 0.000 0.199 50 Q C 1.771 177.803 176.000 0.054 0.000 0.966 50 Q CA 1.797 57.619 55.803 0.033 0.000 0.845 50 Q CB -0.409 28.345 28.738 0.026 0.000 0.907 50 Q HN 0.335 nan 8.270 nan 0.000 0.439 51 A N 0.123 122.980 122.820 0.062 0.000 1.902 51 A HA -0.130 4.185 4.320 -0.008 0.000 0.217 51 A C 2.117 179.799 177.584 0.163 0.000 1.181 51 A CA 1.383 53.479 52.037 0.097 0.000 0.623 51 A CB -0.710 18.348 19.000 0.096 0.000 0.818 51 A HN 0.457 nan 8.150 nan 0.000 0.443 52 I N -0.253 120.401 120.570 0.140 0.000 2.127 52 I HA -0.311 3.855 4.170 -0.008 0.000 0.241 52 I C 3.018 179.269 176.117 0.224 0.000 1.075 52 I CA 1.163 62.587 61.300 0.206 0.000 1.334 52 I CB -0.365 37.636 38.000 0.002 0.000 1.040 52 I HN 0.370 nan 8.210 nan 0.000 0.405 53 A N 0.487 123.377 122.820 0.117 0.000 1.883 53 A HA -0.257 4.058 4.320 -0.008 0.000 0.217 53 A C 1.954 179.587 177.584 0.082 0.000 1.186 53 A CA 2.196 54.286 52.037 0.088 0.000 0.624 53 A CB -0.671 18.360 19.000 0.052 0.000 0.822 53 A HN 0.374 nan 8.150 nan 0.000 0.444 54 D N -0.400 120.046 120.400 0.077 0.000 2.144 54 D HA -0.090 4.545 4.640 -0.008 0.000 0.199 54 D C 2.055 178.383 176.300 0.046 0.000 0.984 54 D CA 1.338 55.370 54.000 0.055 0.000 0.834 54 D CB -0.363 40.467 40.800 0.050 0.000 0.955 54 D HN 0.242 nan 8.370 nan 0.000 0.465 55 V N 0.972 120.931 119.914 0.075 0.000 2.283 55 V HA -0.175 3.940 4.120 -0.008 0.000 0.243 55 V C 2.662 178.728 176.094 -0.047 0.000 1.039 55 V CA 0.992 63.285 62.300 -0.012 0.000 1.016 55 V CB -0.444 31.343 31.823 -0.060 0.000 0.650 55 V HN 0.176 nan 8.190 nan 0.000 0.449 56 L N 0.335 121.584 121.223 0.043 0.000 2.079 56 L HA -0.191 4.144 4.340 -0.008 0.000 0.210 56 L C 2.661 179.536 176.870 0.008 0.000 1.081 56 L CA 1.543 56.402 54.840 0.031 0.000 0.752 56 L CB -0.798 41.328 42.059 0.111 0.000 0.896 56 L HN 0.384 nan 8.230 nan 0.000 0.433 57 A N -0.101 122.729 122.820 0.017 0.000 2.070 57 A HA -0.188 4.127 4.320 -0.008 0.000 0.220 57 A C 2.194 179.774 177.584 -0.006 0.000 1.159 57 A CA 1.487 53.529 52.037 0.008 0.000 0.656 57 A CB -0.253 18.756 19.000 0.014 0.000 0.800 57 A HN 0.389 nan 8.150 nan 0.000 0.453 58 K N -1.763 118.626 120.400 -0.020 0.000 2.367 58 K HA 0.133 4.449 4.320 -0.008 0.000 0.194 58 K C -0.094 176.480 176.600 -0.043 0.000 1.027 58 K CA 0.275 56.544 56.287 -0.029 0.000 1.075 58 K CB 0.269 32.748 32.500 -0.035 0.000 0.845 58 K HN 0.434 nan 8.250 nan 0.000 0.529 59 C N 1.568 120.836 119.300 -0.054 0.000 2.624 59 C HA 0.133 4.588 4.460 -0.008 0.000 0.263 59 C C 1.900 176.867 174.990 -0.039 0.000 1.587 59 C CA -0.733 58.248 59.018 -0.063 0.000 1.718 59 C CB -0.921 26.749 27.740 -0.117 0.000 3.050 59 C HN 0.444 nan 8.230 nan 0.000 0.517 60 S N 1.093 116.779 115.700 -0.023 0.000 2.400 60 S HA -0.159 4.306 4.470 -0.008 0.000 0.232 60 S C 1.555 176.146 174.600 -0.015 0.000 1.025 60 S CA 1.315 59.507 58.200 -0.014 0.000 0.993 60 S CB -0.142 63.052 63.200 -0.009 0.000 0.808 60 S HN 0.573 nan 8.310 nan 0.000 0.478 61 K N 1.829 122.218 120.400 -0.018 0.000 2.404 61 K HA 0.387 4.702 4.320 -0.008 0.000 0.194 61 K C 1.220 177.809 176.600 -0.019 0.000 1.023 61 K CA 0.616 56.894 56.287 -0.016 0.000 1.094 61 K CB -0.305 32.187 32.500 -0.014 0.000 0.841 61 K HN 0.616 nan 8.250 nan 0.000 0.523 62 G N 1.810 110.594 108.800 -0.026 0.000 2.498 62 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.651 62 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.651 62 G C -0.805 174.069 174.900 -0.043 0.000 1.284 62 G CA -0.439 44.642 45.100 -0.032 0.000 0.950 62 G HN 0.180 nan 8.290 nan 0.000 0.511 63 M N -1.657 117.915 119.600 -0.047 0.000 2.484 63 M HA 0.756 5.231 4.480 -0.008 0.000 0.289 63 M C -0.670 175.612 176.300 -0.030 0.000 1.206 63 M CA -0.938 54.328 55.300 -0.055 0.000 0.892 63 M CB 2.322 34.855 32.600 -0.111 0.000 1.712 63 M HN 0.227 nan 8.290 nan 0.000 0.462 64 D N 1.299 121.684 120.400 -0.024 0.000 2.333 64 D HA 0.338 4.973 4.640 -0.008 0.000 0.208 64 D C 0.593 176.859 176.300 -0.056 0.000 0.984 64 D CA 0.940 54.929 54.000 -0.017 0.000 0.873 64 D CB 0.757 41.567 40.800 0.016 0.000 0.935 64 D HN 0.864 nan 8.370 nan 0.000 0.521 65 G N -0.215 108.539 108.800 -0.077 0.000 2.646 65 G HA2 0.517 4.472 3.960 -0.008 0.000 0.291 65 G HA3 0.517 4.472 3.960 -0.008 0.000 0.291 65 G C -2.231 172.641 174.900 -0.046 0.000 1.445 65 G CA -0.607 44.449 45.100 -0.072 0.000 0.814 65 G HN 0.030 nan 8.290 nan 0.000 0.495 66 L N 0.564 121.791 121.223 0.006 0.000 2.470 66 L HA 0.780 5.115 4.340 -0.008 0.000 0.268 66 L C -1.269 175.621 176.870 0.032 0.000 0.964 66 L CA -0.701 54.166 54.840 0.044 0.000 0.839 66 L CB 2.286 44.444 42.059 0.165 0.000 1.276 66 L HN 0.465 nan 8.230 nan 0.000 0.403 67 V N 6.323 126.248 119.914 0.020 0.000 2.409 67 V HA 0.422 4.537 4.120 -0.008 0.000 0.290 67 V C -0.291 175.819 176.094 0.026 0.000 1.017 67 V CA -0.475 61.830 62.300 0.008 0.000 0.841 67 V CB 1.538 33.356 31.823 -0.009 0.000 1.003 67 V HN 0.595 nan 8.190 nan 0.000 0.426 68 L N 4.343 125.578 121.223 0.019 0.000 2.270 68 L HA 0.323 4.658 4.340 -0.008 0.000 0.286 68 L C 0.465 177.339 176.870 0.007 0.000 1.059 68 L CA -0.195 54.659 54.840 0.022 0.000 0.839 68 L CB 0.713 42.774 42.059 0.004 0.000 1.221 68 L HN 0.756 nan 8.230 nan 0.000 0.431 69 C N 1.224 120.536 119.300 0.020 0.000 3.070 69 C HA 0.304 4.759 4.460 -0.008 0.000 0.280 69 C C 1.601 176.609 174.990 0.030 0.000 1.264 69 C CA -0.672 58.358 59.018 0.021 0.000 1.690 69 C CB -0.350 27.404 27.740 0.023 0.000 2.049 69 C HN 0.820 nan 8.230 nan 0.000 0.636 70 A N 1.172 124.012 122.820 0.033 0.000 2.540 70 A HA 0.511 4.826 4.320 -0.008 0.000 0.239 70 A C 0.561 178.172 177.584 0.044 0.000 1.061 70 A CA 1.229 53.291 52.037 0.041 0.000 0.758 70 A CB -0.329 18.697 19.000 0.044 0.000 0.991 70 A HN 0.805 nan 8.150 nan 0.000 0.502 71 G N 0.350 109.186 108.800 0.061 0.000 2.579 71 G HA2 0.524 4.479 3.960 -0.008 0.000 0.292 71 G HA3 0.524 4.479 3.960 -0.008 0.000 0.292 71 G C -1.512 173.452 174.900 0.107 0.000 1.484 71 G CA -0.791 44.361 45.100 0.086 0.000 0.813 71 G HN 0.763 nan 8.290 nan 0.000 0.515 72 L N 0.663 121.972 121.223 0.144 0.000 2.381 72 L HA 0.749 5.084 4.340 -0.008 0.000 0.268 72 L C 0.944 177.934 176.870 0.200 0.000 0.997 72 L CA -0.901 54.017 54.840 0.131 0.000 0.818 72 L CB 2.293 44.414 42.059 0.103 0.000 1.310 72 L HN 0.792 nan 8.230 nan 0.000 0.416 73 G N 1.539 110.377 108.800 0.063 0.000 2.535 73 G HA2 0.597 4.552 3.960 -0.008 0.000 0.303 73 G HA3 0.597 4.552 3.960 -0.008 0.000 0.303 73 G C -2.638 172.205 174.900 -0.096 0.000 1.237 73 G CA -1.138 43.878 45.100 -0.140 0.000 0.986 73 G HN 0.330 nan 8.290 nan 0.000 0.494 74 P HA 0.089 nan 4.420 nan 0.000 0.272 74 P C -0.255 177.014 177.300 -0.051 0.000 1.240 74 P CA 0.228 63.289 63.100 -0.065 0.000 0.791 74 P CB 0.961 32.606 31.700 -0.092 0.000 0.978 75 Q N -1.253 118.540 119.800 -0.011 0.000 2.502 75 Q HA -0.135 4.200 4.340 -0.008 0.000 0.273 75 Q C -1.178 174.821 176.000 -0.002 0.000 1.127 75 Q CA 1.056 56.854 55.803 -0.009 0.000 0.952 75 Q CB -2.762 25.961 28.738 -0.024 0.000 1.333 75 Q HN 0.499 nan 8.270 nan 0.000 0.494 76 T N 0.194 114.756 114.554 0.012 0.000 2.882 76 T HA 0.273 4.618 4.350 -0.008 0.000 0.287 76 T C 1.161 175.874 174.700 0.022 0.000 0.992 76 T CA -0.029 62.083 62.100 0.021 0.000 1.076 76 T CB 1.427 70.319 68.868 0.039 0.000 0.961 76 T HN 0.357 nan 8.240 nan 0.000 0.490 77 K N 2.094 122.506 120.400 0.020 0.000 1.988 77 K HA -0.116 4.199 4.320 -0.008 0.000 0.221 77 K C 1.000 177.614 176.600 0.023 0.000 1.053 77 K CA 1.478 57.777 56.287 0.020 0.000 0.959 77 K CB -0.280 32.230 32.500 0.018 0.000 0.728 77 K HN 0.500 nan 8.250 nan 0.000 0.447 78 V N 1.539 121.469 119.914 0.026 0.000 2.320 78 V HA 0.145 4.260 4.120 -0.008 0.000 0.265 78 V C 0.955 177.067 176.094 0.031 0.000 1.048 78 V CA -0.193 62.123 62.300 0.026 0.000 0.865 78 V CB 0.698 32.536 31.823 0.024 0.000 1.043 78 V HN 0.328 nan 8.190 nan 0.000 0.474 79 L N 4.802 126.042 121.223 0.029 0.000 2.189 79 L HA -0.066 4.269 4.340 -0.008 0.000 0.214 79 L C 2.589 179.479 176.870 0.034 0.000 1.097 79 L CA 1.853 56.714 54.840 0.035 0.000 0.764 79 L CB -0.772 41.304 42.059 0.028 0.000 0.900 79 L HN 0.791 nan 8.230 nan 0.000 0.436 80 G N -0.039 108.774 108.800 0.022 0.000 2.450 80 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.220 80 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.220 80 G C 1.391 176.323 174.900 0.053 0.000 1.130 80 G CA 0.651 45.766 45.100 0.025 0.000 0.760 80 G HN 0.357 nan 8.290 nan 0.000 0.557 81 N N 0.308 119.040 118.700 0.053 0.000 2.331 81 N HA -0.068 4.667 4.740 -0.008 0.000 0.180 81 N C 2.310 177.869 175.510 0.082 0.000 1.019 81 N CA 0.777 53.867 53.050 0.067 0.000 0.881 81 N CB -0.242 38.278 38.487 0.054 0.000 0.972 81 N HN 0.209 nan 8.380 nan 0.000 0.435 82 V N 0.722 120.684 119.914 0.080 0.000 2.295 82 V HA -0.171 3.944 4.120 -0.008 0.000 0.246 82 V C 2.414 178.560 176.094 0.087 0.000 1.049 82 V CA 1.209 63.568 62.300 0.098 0.000 1.024 82 V CB -0.506 31.386 31.823 0.115 0.000 0.648 82 V HN 0.054 nan 8.190 nan 0.000 0.447 83 V N -0.288 119.672 119.914 0.076 0.000 2.307 83 V HA -0.229 3.886 4.120 -0.008 0.000 0.245 83 V C 2.563 178.746 176.094 0.148 0.000 1.045 83 V CA 2.299 64.640 62.300 0.068 0.000 1.024 83 V CB -0.632 31.222 31.823 0.052 0.000 0.651 83 V HN 0.542 nan 8.190 nan 0.000 0.449 84 S N -0.077 115.745 115.700 0.202 0.000 2.348 84 S HA -0.167 4.298 4.470 -0.008 0.000 0.221 84 S C 1.995 176.736 174.600 0.234 0.000 1.033 84 S CA 1.682 60.066 58.200 0.306 0.000 1.010 84 S CB -0.238 63.078 63.200 0.194 0.000 0.891 84 S HN 0.376 nan 8.310 nan 0.000 0.442 85 V N 2.752 122.751 119.914 0.141 0.000 2.270 85 V HA -0.132 3.983 4.120 -0.008 0.000 0.245 85 V C 2.064 178.201 176.094 0.071 0.000 1.043 85 V CA 1.654 64.015 62.300 0.101 0.000 1.014 85 V CB -0.956 30.916 31.823 0.081 0.000 0.645 85 V HN 0.359 nan 8.190 nan 0.000 0.447 86 N N -0.906 117.831 118.700 0.061 0.000 2.149 86 N HA -0.174 4.561 4.740 -0.008 0.000 0.188 86 N C 1.572 177.072 175.510 -0.016 0.000 1.019 86 N CA 1.783 54.841 53.050 0.014 0.000 0.857 86 N CB -0.333 38.149 38.487 -0.008 0.000 0.997 86 N HN 0.673 nan 8.380 nan 0.000 0.426 87 Y N -0.483 119.725 120.300 -0.153 0.000 2.269 87 Y HA 0.137 4.681 4.550 -0.009 0.000 0.279 87 Y C 1.720 177.461 175.900 -0.263 0.000 1.118 87 Y CA 0.716 58.639 58.100 -0.295 0.000 1.145 87 Y CB -0.610 37.531 38.460 -0.532 0.000 1.081 87 Y HN -0.164 nan 8.280 nan 0.000 0.501 88 F N 0.626 120.650 119.950 0.124 0.000 2.161 88 F HA -0.057 4.466 4.527 -0.007 0.000 0.300 88 F C 2.565 178.330 175.800 -0.059 0.000 1.089 88 F CA 1.466 59.477 58.000 0.018 0.000 1.282 88 F CB -1.283 37.777 39.000 0.099 0.000 1.010 88 F HN 0.225 nan 8.300 nan 0.000 0.485 89 G N -0.822 108.055 108.800 0.128 0.000 2.470 89 G HA2 -0.062 3.893 3.960 -0.008 0.000 0.220 89 G HA3 -0.062 3.893 3.960 -0.008 0.000 0.220 89 G C 1.708 176.601 174.900 -0.013 0.000 1.121 89 G CA 0.929 46.065 45.100 0.059 0.000 0.766 89 G HN 0.487 nan 8.290 nan 0.000 0.553 90 A N -0.411 122.355 122.820 -0.090 0.000 1.938 90 A HA 0.242 4.557 4.320 -0.008 0.000 0.207 90 A C 2.419 179.891 177.584 -0.187 0.000 1.292 90 A CA 1.761 53.715 52.037 -0.137 0.000 0.700 90 A CB -0.502 18.385 19.000 -0.188 0.000 0.947 90 A HN 0.171 nan 8.150 nan 0.000 0.476 91 T N 0.668 115.038 114.554 -0.306 0.000 2.708 91 T HA -0.147 4.198 4.350 -0.008 0.000 0.266 91 T C 1.724 176.354 174.700 -0.116 0.000 1.037 91 T CA 1.873 63.803 62.100 -0.282 0.000 1.146 91 T CB -0.289 68.287 68.868 -0.486 0.000 0.865 91 T HN 0.594 nan 8.240 nan 0.000 0.435 92 E N 0.366 120.533 120.200 -0.056 0.000 2.106 92 E HA -0.062 4.283 4.350 -0.008 0.000 0.192 92 E C 2.105 178.586 176.600 -0.198 0.000 0.984 92 E CA 0.704 57.069 56.400 -0.058 0.000 0.806 92 E CB -0.167 29.532 29.700 -0.003 0.000 0.750 92 E HN 0.249 nan 8.360 nan 0.000 0.458 93 L N 0.735 121.808 121.223 -0.250 0.000 2.027 93 L HA -0.171 4.164 4.340 -0.008 0.000 0.206 93 L C 2.554 179.115 176.870 -0.515 0.000 1.074 93 L CA 1.675 56.181 54.840 -0.557 0.000 0.745 93 L CB -0.642 41.253 42.059 -0.273 0.000 0.898 93 L HN 0.274 nan 8.230 nan 0.000 0.433 94 M N -2.011 117.525 119.600 -0.105 0.000 2.117 94 M HA -0.164 4.311 4.480 -0.008 0.000 0.262 94 M C 1.543 178.003 176.300 0.268 0.000 1.065 94 M CA 1.969 57.378 55.300 0.182 0.000 1.114 94 M CB -0.786 31.889 32.600 0.123 0.000 1.361 94 M HN 0.049 nan 8.290 nan 0.000 0.408 95 D N 1.398 121.865 120.400 0.111 0.000 2.144 95 D HA -0.039 4.596 4.640 -0.008 0.000 0.199 95 D C 2.239 178.534 176.300 -0.008 0.000 0.984 95 D CA 1.941 56.004 54.000 0.105 0.000 0.834 95 D CB -0.168 40.665 40.800 0.055 0.000 0.955 95 D HN 0.599 nan 8.370 nan 0.000 0.465 96 A N -0.285 122.448 122.820 -0.145 0.000 2.067 96 A HA -0.034 4.281 4.320 -0.008 0.000 0.217 96 A C 1.423 179.010 177.584 0.004 0.000 1.156 96 A CA 0.468 52.417 52.037 -0.147 0.000 0.683 96 A CB -0.415 18.420 19.000 -0.275 0.000 0.808 96 A HN 0.096 nan 8.150 nan 0.000 0.455 97 F N -0.560 119.409 119.950 0.032 0.000 2.789 97 F HA 0.205 4.727 4.527 -0.009 0.000 0.300 97 F C 1.726 177.480 175.800 -0.077 0.000 1.132 97 F CA -0.863 57.141 58.000 0.006 0.000 1.404 97 F CB -0.664 38.369 39.000 0.054 0.000 1.114 97 F HN 0.155 nan 8.300 nan 0.000 0.584 98 L N 0.966 122.178 121.223 -0.019 0.000 2.012 98 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 98 L C -0.427 176.298 176.870 -0.242 0.000 1.073 98 L CA 2.043 56.653 54.840 -0.383 0.000 0.748 98 L CB -1.368 40.305 42.059 -0.643 0.000 0.891 98 L HN 0.032 nan 8.230 nan 0.000 0.431 99 P HA -0.172 nan 4.420 nan 0.000 0.215 99 P C 1.346 178.610 177.300 -0.060 0.000 1.153 99 P CA 1.899 64.947 63.100 -0.088 0.000 0.853 99 P CB -0.039 31.636 31.700 -0.041 0.000 0.788 100 A N -1.127 121.681 122.820 -0.020 0.000 1.968 100 A HA -0.118 4.197 4.320 -0.008 0.000 0.217 100 A C 2.024 179.582 177.584 -0.043 0.000 1.169 100 A CA 1.137 53.160 52.037 -0.022 0.000 0.638 100 A CB -1.457 17.537 19.000 -0.012 0.000 0.812 100 A HN 0.056 nan 8.150 nan 0.000 0.446 101 L N 0.178 121.367 121.223 -0.056 0.000 2.056 101 L HA -0.102 4.233 4.340 -0.008 0.000 0.207 101 L C 2.177 178.999 176.870 -0.079 0.000 1.078 101 L CA 1.870 56.673 54.840 -0.062 0.000 0.749 101 L CB -1.038 40.970 42.059 -0.085 0.000 0.901 101 L HN 0.396 nan 8.230 nan 0.000 0.433 102 K N -0.349 119.979 120.400 -0.121 0.000 2.211 102 K HA -0.180 4.135 4.320 -0.008 0.000 0.204 102 K C 1.565 178.131 176.600 -0.056 0.000 1.047 102 K CA 1.104 57.328 56.287 -0.105 0.000 0.935 102 K CB -0.072 32.352 32.500 -0.126 0.000 0.728 102 K HN 0.342 nan 8.250 nan 0.000 0.452 103 K N 0.489 120.863 120.400 -0.044 0.000 2.404 103 K HA 0.069 4.384 4.320 -0.008 0.000 0.194 103 K C 0.907 177.505 176.600 -0.005 0.000 1.023 103 K CA -0.120 56.152 56.287 -0.024 0.000 1.094 103 K CB 0.807 33.292 32.500 -0.025 0.000 0.841 103 K HN 0.093 nan 8.250 nan 0.000 0.523 104 G N 0.110 108.911 108.800 0.002 0.000 2.547 104 G HA2 0.030 3.985 3.960 -0.008 0.000 0.291 104 G HA3 0.030 3.985 3.960 -0.008 0.000 0.291 104 G C -1.283 173.674 174.900 0.094 0.000 1.211 104 G CA -0.459 44.663 45.100 0.037 0.000 0.950 104 G HN 0.276 nan 8.290 nan 0.000 0.504 105 H N -0.065 119.002 119.070 -0.005 0.000 2.652 105 H HA 0.198 4.750 4.556 -0.007 0.000 0.298 105 H C -0.047 175.284 175.328 0.005 0.000 1.076 105 H CA -0.272 55.777 56.048 0.002 0.000 1.360 105 H CB 0.079 29.849 29.762 0.012 0.000 1.421 105 H HN 0.625 nan 8.280 nan 0.000 0.464 106 Q N 2.620 122.398 119.800 -0.036 0.000 2.451 106 Q HA -0.147 4.188 4.340 -0.008 0.000 0.305 106 Q C -2.331 173.618 176.000 -0.084 0.000 1.345 106 Q CA -0.051 55.673 55.803 -0.131 0.000 0.854 106 Q CB -0.878 27.669 28.738 -0.318 0.000 1.162 106 Q HN 0.651 nan 8.270 nan 0.000 0.440 107 P HA 0.232 nan 4.420 nan 0.000 0.265 107 P C -0.674 176.630 177.300 0.006 0.000 1.193 107 P CA 0.560 63.653 63.100 -0.012 0.000 0.765 107 P CB 1.274 32.973 31.700 -0.002 0.000 0.823 108 A N 2.093 124.923 122.820 0.018 0.000 2.606 108 A HA 0.795 5.110 4.320 -0.008 0.000 0.293 108 A C -1.471 176.155 177.584 0.071 0.000 1.082 108 A CA -0.461 51.601 52.037 0.042 0.000 0.685 108 A CB 1.742 20.724 19.000 -0.029 0.000 1.284 108 A HN 0.633 nan 8.150 nan 0.000 0.408 109 A N 0.154 123.027 122.820 0.088 0.000 2.475 109 A HA 0.781 5.096 4.320 -0.008 0.000 0.301 109 A C -1.403 176.162 177.584 -0.032 0.000 1.059 109 A CA -0.520 51.552 52.037 0.058 0.000 0.710 109 A CB 1.647 20.733 19.000 0.143 0.000 1.288 109 A HN 1.584 nan 8.150 nan 0.000 0.408 110 V N 1.740 121.629 119.914 -0.042 0.000 2.577 110 V HA 0.517 4.632 4.120 -0.008 0.000 0.303 110 V C -0.669 175.385 176.094 -0.067 0.000 1.042 110 V CA -0.543 61.720 62.300 -0.062 0.000 0.872 110 V CB 1.760 33.560 31.823 -0.039 0.000 0.998 110 V HN 0.721 nan 8.190 nan 0.000 0.423 111 V N 5.806 125.660 119.914 -0.099 0.000 2.417 111 V HA 0.482 4.597 4.120 -0.008 0.000 0.291 111 V C -0.018 176.029 176.094 -0.078 0.000 1.024 111 V CA -0.497 61.742 62.300 -0.101 0.000 0.861 111 V CB 1.923 33.650 31.823 -0.160 0.000 0.985 111 V HN 0.681 nan 8.190 nan 0.000 0.436 112 I N 4.103 124.641 120.570 -0.053 0.000 2.322 112 I HA 0.210 4.375 4.170 -0.008 0.000 0.292 112 I C 0.953 177.039 176.117 -0.053 0.000 1.060 112 I CA 0.650 61.928 61.300 -0.036 0.000 1.309 112 I CB 1.141 39.137 38.000 -0.006 0.000 1.415 112 I HN 0.754 nan 8.210 nan 0.000 0.492 113 S N 4.320 119.981 115.700 -0.065 0.000 3.757 113 S HA 0.511 4.976 4.470 -0.008 0.000 0.190 113 S C 0.085 174.642 174.600 -0.073 0.000 0.948 113 S CA -0.118 58.025 58.200 -0.094 0.000 1.592 113 S CB 1.046 64.182 63.200 -0.107 0.000 0.656 113 S HN 0.655 nan 8.310 nan 0.000 0.640 114 S N -1.181 114.470 115.700 -0.083 0.000 2.614 114 S HA 0.224 4.689 4.470 -0.008 0.000 0.280 114 S C 0.451 175.004 174.600 -0.080 0.000 1.111 114 S CA -0.079 58.100 58.200 -0.036 0.000 0.847 114 S CB 0.661 63.855 63.200 -0.009 0.000 1.079 114 S HN 1.155 nan 8.310 nan 0.000 0.452 115 V N 2.134 122.015 119.914 -0.054 0.000 2.688 115 V HA 0.086 4.201 4.120 -0.008 0.000 0.256 115 V C 2.458 178.307 176.094 -0.408 0.000 1.084 115 V CA 2.248 64.468 62.300 -0.133 0.000 1.103 115 V CB -1.745 30.057 31.823 -0.036 0.000 0.688 115 V HN 1.162 nan 8.190 nan 0.000 0.480 116 A N 1.788 124.411 122.820 -0.328 0.000 2.070 116 A HA -0.150 4.165 4.320 -0.008 0.000 0.220 116 A C 2.549 179.923 177.584 -0.349 0.000 1.159 116 A CA 2.121 53.889 52.037 -0.448 0.000 0.656 116 A CB -0.958 18.093 19.000 0.085 0.000 0.800 116 A HN 0.988 nan 8.150 nan 0.000 0.453 117 S N -0.248 115.303 115.700 -0.248 0.000 2.419 117 S HA 0.036 4.501 4.470 -0.008 0.000 0.235 117 S C 1.620 176.149 174.600 -0.118 0.000 1.019 117 S CA 1.209 59.315 58.200 -0.157 0.000 0.982 117 S CB -0.420 62.702 63.200 -0.131 0.000 0.789 117 S HN 0.982 nan 8.310 nan 0.000 0.490 118 A N 0.300 123.012 122.820 -0.179 0.000 2.348 118 A HA 0.290 4.605 4.320 -0.008 0.000 0.224 118 A C 1.216 178.830 177.584 0.051 0.000 1.227 118 A CA -0.182 51.816 52.037 -0.064 0.000 0.885 118 A CB -0.407 18.570 19.000 -0.039 0.000 0.933 118 A HN 0.566 nan 8.150 nan 0.000 0.506 119 H N -1.281 117.804 119.070 0.026 0.000 2.547 119 H HA 0.365 4.916 4.556 -0.009 0.000 0.266 119 H C -0.473 174.867 175.328 0.021 0.000 0.988 119 H CA 0.194 56.259 56.048 0.028 0.000 1.147 119 H CB 0.067 29.853 29.762 0.040 0.000 1.365 119 H HN 0.370 nan 8.280 nan 0.000 0.589 120 L N -0.118 121.176 121.223 0.119 0.000 2.472 120 L HA 0.634 4.969 4.340 -0.008 0.000 0.260 120 L C -0.946 175.959 176.870 0.058 0.000 0.963 120 L CA -0.959 53.924 54.840 0.071 0.000 0.829 120 L CB 1.770 43.861 42.059 0.053 0.000 1.348 120 L HN -0.026 nan 8.230 nan 0.000 0.408 121 A N 3.079 125.927 122.820 0.046 0.000 2.331 121 A HA 0.320 4.635 4.320 -0.008 0.000 0.283 121 A C 0.507 178.141 177.584 0.083 0.000 1.142 121 A CA -0.217 51.857 52.037 0.061 0.000 0.812 121 A CB 0.003 19.025 19.000 0.037 0.000 1.074 121 A HN 0.873 nan 8.150 nan 0.000 0.497 122 F N 2.000 121.929 119.950 -0.036 0.000 2.126 122 F HA -0.256 4.267 4.527 -0.007 0.000 0.299 122 F C 2.073 177.850 175.800 -0.038 0.000 1.096 122 F CA 2.543 60.518 58.000 -0.042 0.000 1.255 122 F CB 0.184 39.158 39.000 -0.043 0.000 0.997 122 F HN 0.739 nan 8.300 nan 0.000 0.479 123 D N -0.245 120.172 120.400 0.028 0.000 2.350 123 D HA -0.170 4.465 4.640 -0.008 0.000 0.216 123 D C 0.917 177.152 176.300 -0.109 0.000 0.968 123 D CA 1.085 55.046 54.000 -0.065 0.000 0.894 123 D CB -0.660 40.151 40.800 0.018 0.000 0.909 123 D HN 0.371 nan 8.370 nan 0.000 0.520 124 K N -0.362 119.984 120.400 -0.089 0.000 2.478 124 K HA 0.096 4.411 4.320 -0.008 0.000 0.205 124 K C 0.140 176.680 176.600 -0.100 0.000 1.033 124 K CA -0.580 55.660 56.287 -0.078 0.000 1.091 124 K CB 0.245 32.723 32.500 -0.036 0.000 0.844 124 K HN -0.072 nan 8.250 nan 0.000 0.507 125 N N 2.692 121.289 118.700 -0.171 0.000 2.406 125 N HA 0.114 4.849 4.740 -0.008 0.000 0.251 125 N C -2.063 173.324 175.510 -0.205 0.000 1.069 125 N CA -2.073 50.871 53.050 -0.177 0.000 0.947 125 N CB 1.471 39.822 38.487 -0.228 0.000 1.111 125 N HN -0.156 nan 8.380 nan 0.000 0.497 126 P HA -0.093 nan 4.420 nan 0.000 0.220 126 P C 0.911 178.127 177.300 -0.141 0.000 1.144 126 P CA 1.123 64.153 63.100 -0.117 0.000 0.800 126 P CB 0.354 32.011 31.700 -0.071 0.000 0.772 127 L N -2.571 118.549 121.223 -0.171 0.000 2.463 127 L HA 0.167 4.502 4.340 -0.008 0.000 0.219 127 L C 2.361 179.069 176.870 -0.270 0.000 1.088 127 L CA 0.453 55.177 54.840 -0.194 0.000 0.849 127 L CB -0.993 40.953 42.059 -0.189 0.000 1.012 127 L HN -0.101 nan 8.230 nan 0.000 0.468 128 A N 1.476 124.078 122.820 -0.364 0.000 1.873 128 A HA -0.271 4.044 4.320 -0.008 0.000 0.219 128 A C 2.145 179.531 177.584 -0.331 0.000 1.269 128 A CA 2.013 53.724 52.037 -0.544 0.000 0.671 128 A CB -0.921 17.390 19.000 -1.148 0.000 0.842 128 A HN 0.263 nan 8.150 nan 0.000 0.460 129 L N -1.052 120.007 121.223 -0.272 0.000 2.042 129 L HA -0.213 4.122 4.340 -0.008 0.000 0.210 129 L C 3.110 179.932 176.870 -0.081 0.000 1.076 129 L CA 2.261 57.022 54.840 -0.132 0.000 0.749 129 L CB -2.001 39.994 42.059 -0.107 0.000 0.893 129 L HN 0.543 nan 8.230 nan 0.000 0.432 130 A N -0.118 122.643 122.820 -0.098 0.000 1.877 130 A HA -0.180 4.135 4.320 -0.008 0.000 0.216 130 A C 2.399 179.964 177.584 -0.032 0.000 1.186 130 A CA 1.448 53.456 52.037 -0.049 0.000 0.620 130 A CB -0.680 18.288 19.000 -0.053 0.000 0.822 130 A HN 0.371 nan 8.150 nan 0.000 0.443 131 L N -1.070 120.039 121.223 -0.190 0.000 2.017 131 L HA -0.203 4.132 4.340 -0.008 0.000 0.208 131 L C 2.669 179.438 176.870 -0.167 0.000 1.073 131 L CA 1.898 56.477 54.840 -0.435 0.000 0.745 131 L CB -0.559 40.817 42.059 -1.139 0.000 0.894 131 L HN 0.571 nan 8.230 nan 0.000 0.432 132 E N 0.209 120.372 120.200 -0.063 0.000 2.204 132 E HA -0.203 4.142 4.350 -0.008 0.000 0.195 132 E C 1.873 178.554 176.600 0.134 0.000 0.990 132 E CA 1.033 57.505 56.400 0.121 0.000 0.821 132 E CB 0.075 29.872 29.700 0.162 0.000 0.750 132 E HN 0.464 nan 8.360 nan 0.000 0.477 133 A N -0.407 122.472 122.820 0.099 0.000 2.275 133 A HA 0.317 4.632 4.320 -0.008 0.000 0.212 133 A C 1.608 179.278 177.584 0.142 0.000 1.201 133 A CA 0.681 52.777 52.037 0.099 0.000 0.843 133 A CB -0.178 18.855 19.000 0.055 0.000 0.873 133 A HN 0.397 nan 8.150 nan 0.000 0.492 134 G N -0.179 108.777 108.800 0.260 0.000 2.153 134 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.252 134 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.252 134 G C -0.107 174.879 174.900 0.143 0.000 0.994 134 G CA 0.390 45.693 45.100 0.338 0.000 0.698 134 G HN 0.638 nan 8.290 nan 0.000 0.521 135 E N 0.223 120.518 120.200 0.159 0.000 1.892 135 E HA 0.274 4.619 4.350 -0.008 0.000 0.271 135 E C 1.288 177.940 176.600 0.086 0.000 1.146 135 E CA -0.025 56.412 56.400 0.062 0.000 1.096 135 E CB 0.413 30.138 29.700 0.040 0.000 1.155 135 E HN 0.643 nan 8.360 nan 0.000 0.458 136 E N 2.348 122.523 120.200 -0.042 0.000 2.038 136 E HA -0.272 4.073 4.350 -0.008 0.000 0.195 136 E C 1.927 178.537 176.600 0.016 0.000 1.000 136 E CA 1.343 57.730 56.400 -0.021 0.000 0.803 136 E CB 0.070 29.512 29.700 -0.430 0.000 0.750 136 E HN 0.511 nan 8.360 nan 0.000 0.448 137 A N 1.367 124.165 122.820 -0.038 0.000 1.883 137 A HA -0.271 4.044 4.320 -0.008 0.000 0.217 137 A C 2.120 179.690 177.584 -0.023 0.000 1.186 137 A CA 1.988 54.008 52.037 -0.028 0.000 0.624 137 A CB -0.567 18.413 19.000 -0.032 0.000 0.822 137 A HN 0.222 nan 8.150 nan 0.000 0.444 138 K N -0.544 119.848 120.400 -0.012 0.000 2.026 138 K HA -0.085 4.230 4.320 -0.008 0.000 0.208 138 K C 2.211 178.794 176.600 -0.028 0.000 1.048 138 K CA 1.213 57.489 56.287 -0.017 0.000 0.929 138 K CB -0.339 32.157 32.500 -0.007 0.000 0.713 138 K HN 0.381 nan 8.250 nan 0.000 0.439 139 A N 1.422 124.244 122.820 0.003 0.000 1.902 139 A HA -0.174 4.141 4.320 -0.008 0.000 0.217 139 A C 2.063 179.631 177.584 -0.026 0.000 1.181 139 A CA 1.525 53.556 52.037 -0.011 0.000 0.623 139 A CB -0.471 18.547 19.000 0.030 0.000 0.818 139 A HN 0.334 nan 8.150 nan 0.000 0.443 140 R N -0.555 119.940 120.500 -0.008 0.000 2.096 140 R HA -0.049 4.286 4.340 -0.008 0.000 0.235 140 R C 2.417 178.643 176.300 -0.124 0.000 1.127 140 R CA 1.130 57.210 56.100 -0.033 0.000 0.968 140 R CB -0.431 29.863 30.300 -0.010 0.000 0.861 140 R HN 0.516 nan 8.270 nan 0.000 0.440 141 A N 1.223 123.936 122.820 -0.178 0.000 1.930 141 A HA -0.104 4.211 4.320 -0.008 0.000 0.217 141 A C 2.124 179.450 177.584 -0.430 0.000 1.175 141 A CA 1.023 52.811 52.037 -0.415 0.000 0.627 141 A CB -0.406 18.417 19.000 -0.295 0.000 0.815 141 A HN 0.163 nan 8.150 nan 0.000 0.443 142 I N 0.376 120.840 120.570 -0.177 0.000 2.163 142 I HA -0.259 3.906 4.170 -0.008 0.000 0.243 142 I C 2.488 178.567 176.117 -0.063 0.000 1.085 142 I CA 1.829 63.078 61.300 -0.085 0.000 1.347 142 I CB -0.342 37.624 38.000 -0.057 0.000 1.044 142 I HN 0.357 nan 8.210 nan 0.000 0.408 143 V N -1.832 118.040 119.914 -0.070 0.000 2.591 143 V HA -0.110 4.005 4.120 -0.008 0.000 0.249 143 V C 1.847 177.927 176.094 -0.023 0.000 1.053 143 V CA 1.286 63.568 62.300 -0.030 0.000 1.068 143 V CB -0.836 30.978 31.823 -0.014 0.000 0.689 143 V HN 0.403 nan 8.190 nan 0.000 0.462 144 E N -0.237 119.912 120.200 -0.086 0.000 2.427 144 E HA -0.028 4.317 4.350 -0.008 0.000 0.196 144 E C 1.412 178.071 176.600 0.099 0.000 1.028 144 E CA 1.047 57.423 56.400 -0.039 0.000 0.864 144 E CB -0.172 29.472 29.700 -0.094 0.000 0.813 144 E HN 0.838 nan 8.360 nan 0.000 0.514 145 H N -1.206 117.868 119.070 0.006 0.000 2.755 145 H HA 0.310 4.861 4.556 -0.008 0.000 0.273 145 H C 1.750 177.078 175.328 0.001 0.000 1.055 145 H CA 0.011 56.060 56.048 0.002 0.000 1.191 145 H CB 0.773 30.535 29.762 -0.001 0.000 1.536 145 H HN 0.106 nan 8.280 nan 0.000 0.529 146 A N 0.982 123.866 122.820 0.107 0.000 1.929 146 A HA 0.222 4.537 4.320 -0.008 0.000 0.216 146 A C 1.971 179.583 177.584 0.048 0.000 1.176 146 A CA 1.221 53.294 52.037 0.060 0.000 0.628 146 A CB -0.558 18.463 19.000 0.035 0.000 0.816 146 A HN 0.558 nan 8.150 nan 0.000 0.444 147 G N -0.357 108.474 108.800 0.051 0.000 2.543 147 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.286 147 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.286 147 G C -0.263 174.654 174.900 0.027 0.000 1.153 147 G CA 0.171 45.293 45.100 0.036 0.000 0.968 147 G HN 0.726 nan 8.290 nan 0.000 0.544 148 E N 2.556 122.768 120.200 0.020 0.000 3.025 148 E HA 0.294 4.639 4.350 -0.008 0.000 0.248 148 E C 1.176 177.787 176.600 0.019 0.000 0.938 148 E CA 1.263 57.673 56.400 0.016 0.000 0.958 148 E CB -0.375 29.332 29.700 0.011 0.000 0.898 148 E HN 1.230 nan 8.360 nan 0.000 0.537 149 Q N 0.464 120.276 119.800 0.019 0.000 2.435 149 Q HA -0.296 4.039 4.340 -0.008 0.000 0.312 149 Q C 0.667 176.685 176.000 0.030 0.000 1.333 149 Q CA 0.921 56.738 55.803 0.023 0.000 0.883 149 Q CB -2.059 26.692 28.738 0.021 0.000 1.170 149 Q HN 0.723 nan 8.270 nan 0.000 0.443 150 G N 0.007 108.826 108.800 0.031 0.000 2.484 150 G HA2 0.024 3.979 3.960 -0.008 0.000 0.218 150 G HA3 0.024 3.979 3.960 -0.008 0.000 0.218 150 G C 1.126 176.052 174.900 0.042 0.000 1.130 150 G CA 0.546 45.666 45.100 0.033 0.000 0.784 150 G HN 0.618 nan 8.290 nan 0.000 0.543 151 G N 1.194 110.020 108.800 0.044 0.000 2.404 151 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.215 151 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.215 151 G C 1.719 176.674 174.900 0.092 0.000 1.174 151 G CA 0.858 45.992 45.100 0.057 0.000 0.780 151 G HN 0.378 nan 8.290 nan 0.000 0.537 152 N N 0.329 119.077 118.700 0.080 0.000 2.166 152 N HA -0.083 4.652 4.740 -0.008 0.000 0.186 152 N C 2.087 177.671 175.510 0.123 0.000 1.019 152 N CA 0.972 54.092 53.050 0.117 0.000 0.856 152 N CB -0.330 38.206 38.487 0.082 0.000 0.993 152 N HN 0.298 nan 8.380 nan 0.000 0.426 153 L N 1.239 122.507 121.223 0.076 0.000 2.027 153 L HA -0.001 4.334 4.340 -0.008 0.000 0.206 153 L C 2.151 179.047 176.870 0.043 0.000 1.074 153 L CA 1.631 56.500 54.840 0.048 0.000 0.745 153 L CB -0.952 41.122 42.059 0.024 0.000 0.898 153 L HN 0.100 nan 8.230 nan 0.000 0.433 154 A N -1.496 121.359 122.820 0.058 0.000 1.902 154 A HA -0.269 4.046 4.320 -0.008 0.000 0.217 154 A C 2.280 179.910 177.584 0.077 0.000 1.181 154 A CA 1.953 54.022 52.037 0.052 0.000 0.623 154 A CB -1.143 17.896 19.000 0.065 0.000 0.818 154 A HN 0.635 nan 8.150 nan 0.000 0.443 155 Y N 0.161 120.469 120.300 0.012 0.000 2.114 155 Y HA 0.052 4.597 4.550 -0.009 0.000 0.284 155 Y C 2.767 178.676 175.900 0.016 0.000 1.119 155 Y CA 1.299 59.409 58.100 0.017 0.000 1.108 155 Y CB -0.680 37.795 38.460 0.025 0.000 0.995 155 Y HN 0.279 nan 8.280 nan 0.000 0.491 156 A N -0.054 122.808 122.820 0.071 0.000 1.933 156 A HA -0.086 4.229 4.320 -0.008 0.000 0.218 156 A C 2.434 179.980 177.584 -0.064 0.000 1.175 156 A CA 1.725 53.756 52.037 -0.010 0.000 0.628 156 A CB -1.687 17.383 19.000 0.116 0.000 0.814 156 A HN 0.610 nan 8.150 nan 0.000 0.444 157 G N 0.046 108.824 108.800 -0.037 0.000 2.421 157 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.216 157 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.216 157 G C 2.008 176.855 174.900 -0.088 0.000 1.171 157 G CA 1.837 46.902 45.100 -0.058 0.000 0.775 157 G HN 0.843 nan 8.290 nan 0.000 0.543 158 S N 0.480 116.115 115.700 -0.108 0.000 2.383 158 S HA -0.002 4.463 4.470 -0.008 0.000 0.227 158 S C 2.180 176.737 174.600 -0.071 0.000 1.026 158 S CA 1.268 59.413 58.200 -0.092 0.000 0.981 158 S CB -0.119 63.036 63.200 -0.076 0.000 0.818 158 S HN 0.165 nan 8.310 nan 0.000 0.472 159 K N 1.933 122.213 120.400 -0.199 0.000 2.057 159 K HA 0.026 4.341 4.320 -0.008 0.000 0.206 159 K C 2.111 178.646 176.600 -0.108 0.000 1.050 159 K CA 1.506 57.663 56.287 -0.217 0.000 0.935 159 K CB -0.996 31.264 32.500 -0.401 0.000 0.715 159 K HN 0.564 nan 8.250 nan 0.000 0.439 160 N N 1.143 119.801 118.700 -0.070 0.000 2.120 160 N HA -0.145 4.590 4.740 -0.008 0.000 0.188 160 N C 1.600 177.164 175.510 0.090 0.000 1.024 160 N CA 1.698 54.752 53.050 0.005 0.000 0.852 160 N CB -0.136 38.379 38.487 0.047 0.000 1.003 160 N HN 0.138 nan 8.380 nan 0.000 0.424 161 A N 0.579 123.483 122.820 0.140 0.000 1.969 161 A HA -0.048 4.267 4.320 -0.008 0.000 0.218 161 A C 2.298 180.042 177.584 0.267 0.000 1.169 161 A CA 0.851 53.052 52.037 0.273 0.000 0.635 161 A CB -0.778 18.253 19.000 0.051 0.000 0.810 161 A HN 0.460 nan 8.150 nan 0.000 0.445 162 L N -0.704 120.622 121.223 0.172 0.000 2.027 162 L HA -0.140 4.195 4.340 -0.008 0.000 0.206 162 L C 2.619 179.425 176.870 -0.107 0.000 1.074 162 L CA 2.134 56.972 54.840 -0.003 0.000 0.745 162 L CB -0.631 41.380 42.059 -0.080 0.000 0.898 162 L HN 0.384 nan 8.230 nan 0.000 0.433 163 T N -0.584 113.907 114.554 -0.105 0.000 2.746 163 T HA -0.167 4.178 4.350 -0.008 0.000 0.267 163 T C 1.920 176.506 174.700 -0.189 0.000 1.039 163 T CA 1.470 63.483 62.100 -0.145 0.000 1.142 163 T CB -0.195 68.600 68.868 -0.122 0.000 0.866 163 T HN 0.152 nan 8.240 nan 0.000 0.444 164 V N 1.658 121.440 119.914 -0.221 0.000 2.358 164 V HA -0.149 3.966 4.120 -0.008 0.000 0.246 164 V C 2.875 178.789 176.094 -0.299 0.000 1.047 164 V CA 1.590 63.664 62.300 -0.376 0.000 1.035 164 V CB -1.221 30.103 31.823 -0.831 0.000 0.658 164 V HN 0.518 nan 8.190 nan 0.000 0.452 165 A N -0.134 122.573 122.820 -0.188 0.000 1.908 165 A HA -0.184 4.131 4.320 -0.008 0.000 0.218 165 A C 2.408 179.865 177.584 -0.213 0.000 1.181 165 A CA 2.253 54.204 52.037 -0.143 0.000 0.627 165 A CB -0.726 18.201 19.000 -0.122 0.000 0.818 165 A HN 0.340 nan 8.150 nan 0.000 0.445 166 V N -0.226 119.535 119.914 -0.255 0.000 2.358 166 V HA -0.256 3.859 4.120 -0.008 0.000 0.246 166 V C 2.637 178.543 176.094 -0.314 0.000 1.047 166 V CA 2.267 64.372 62.300 -0.325 0.000 1.035 166 V CB -0.784 30.851 31.823 -0.314 0.000 0.658 166 V HN 0.534 nan 8.190 nan 0.000 0.452 167 R N 0.042 120.383 120.500 -0.265 0.000 2.096 167 R HA -0.115 4.220 4.340 -0.008 0.000 0.235 167 R C 2.273 178.449 176.300 -0.206 0.000 1.127 167 R CA 1.188 57.141 56.100 -0.245 0.000 0.968 167 R CB -0.264 29.906 30.300 -0.218 0.000 0.861 167 R HN 0.475 nan 8.270 nan 0.000 0.440 168 K N 0.101 120.389 120.400 -0.187 0.000 2.439 168 K HA -0.058 4.257 4.320 -0.008 0.000 0.197 168 K C 1.630 178.185 176.600 -0.076 0.000 1.041 168 K CA 0.742 56.955 56.287 -0.124 0.000 0.970 168 K CB 0.128 32.559 32.500 -0.115 0.000 0.773 168 K HN 0.118 nan 8.250 nan 0.000 0.479 169 R N -0.070 120.360 120.500 -0.117 0.000 2.317 169 R HA 0.149 4.484 4.340 -0.008 0.000 0.208 169 R C 1.958 178.264 176.300 0.011 0.000 0.914 169 R CA 0.234 56.310 56.100 -0.040 0.000 1.060 169 R CB 0.184 30.365 30.300 -0.199 0.000 1.015 169 R HN 0.099 nan 8.270 nan 0.000 0.498 170 A N 1.505 124.265 122.820 -0.099 0.000 1.883 170 A HA -0.209 4.106 4.320 -0.008 0.000 0.217 170 A C 2.338 180.048 177.584 0.211 0.000 1.186 170 A CA 1.965 53.955 52.037 -0.079 0.000 0.624 170 A CB -0.623 18.210 19.000 -0.279 0.000 0.822 170 A HN 0.375 nan 8.150 nan 0.000 0.444 171 A N -0.244 122.645 122.820 0.116 0.000 1.858 171 A HA 0.127 4.442 4.320 -0.008 0.000 0.216 171 A C 2.560 180.239 177.584 0.158 0.000 1.190 171 A CA 2.419 54.530 52.037 0.123 0.000 0.617 171 A CB -1.174 17.865 19.000 0.065 0.000 0.827 171 A HN 1.144 nan 8.150 nan 0.000 0.443 172 A N -1.644 121.286 122.820 0.184 0.000 1.877 172 A HA -0.142 4.173 4.320 -0.008 0.000 0.216 172 A C 1.945 179.644 177.584 0.192 0.000 1.186 172 A CA 1.553 53.692 52.037 0.170 0.000 0.620 172 A CB -0.873 18.239 19.000 0.186 0.000 0.822 172 A HN 0.719 nan 8.150 nan 0.000 0.443 173 W N -0.121 121.215 121.300 0.060 0.000 2.388 173 W HA 0.090 4.745 4.660 -0.008 0.000 0.294 173 W C 2.526 179.034 176.519 -0.018 0.000 1.212 173 W CA 0.958 58.336 57.345 0.054 0.000 1.271 173 W CB -0.876 28.663 29.460 0.132 0.000 1.126 173 W HN 0.354 nan 8.180 nan 0.000 0.535 174 G N 0.163 109.104 108.800 0.235 0.000 2.418 174 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.217 174 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.217 174 G C 1.293 176.180 174.900 -0.022 0.000 1.158 174 G CA 1.099 46.173 45.100 -0.043 0.000 0.771 174 G HN 0.309 nan 8.290 nan 0.000 0.545 175 E N 0.524 120.740 120.200 0.028 0.000 2.110 175 E HA -0.040 4.305 4.350 -0.008 0.000 0.193 175 E C 2.705 179.286 176.600 -0.032 0.000 0.988 175 E CA 0.768 57.168 56.400 0.000 0.000 0.804 175 E CB -0.152 29.555 29.700 0.012 0.000 0.745 175 E HN 0.427 nan 8.360 nan 0.000 0.458 176 A N 0.286 123.073 122.820 -0.055 0.000 2.206 176 A HA 0.186 4.501 4.320 -0.008 0.000 0.211 176 A C 1.720 179.248 177.584 -0.093 0.000 1.158 176 A CA 0.831 52.804 52.037 -0.106 0.000 0.761 176 A CB -0.395 18.476 19.000 -0.216 0.000 0.801 176 A HN 0.337 nan 8.150 nan 0.000 0.473 177 G N -1.655 107.100 108.800 -0.074 0.000 2.147 177 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.244 177 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.244 177 G C -0.035 174.824 174.900 -0.069 0.000 1.005 177 G CA 0.229 45.286 45.100 -0.071 0.000 0.713 177 G HN 0.961 nan 8.290 nan 0.000 0.515 178 V N 0.800 120.685 119.914 -0.049 0.000 2.444 178 V HA 0.483 4.598 4.120 -0.008 0.000 0.294 178 V C 0.826 176.999 176.094 0.131 0.000 1.022 178 V CA -1.098 61.230 62.300 0.048 0.000 0.850 178 V CB 1.494 33.352 31.823 0.058 0.000 0.992 178 V HN 0.398 nan 8.190 nan 0.000 0.426 179 R N 3.291 123.821 120.500 0.050 0.000 2.543 179 R HA 0.535 4.870 4.340 -0.008 0.000 0.277 179 R C -0.887 175.573 176.300 0.267 0.000 1.074 179 R CA -0.479 55.677 56.100 0.093 0.000 1.076 179 R CB 0.796 31.110 30.300 0.023 0.000 0.993 179 R HN 0.479 nan 8.270 nan 0.000 0.459 180 L N 3.096 124.533 121.223 0.356 0.000 2.482 180 L HA 0.424 4.759 4.340 -0.008 0.000 0.269 180 L C -1.410 175.364 176.870 -0.159 0.000 0.967 180 L CA -0.227 54.578 54.840 -0.058 0.000 0.851 180 L CB 1.527 43.321 42.059 -0.443 0.000 1.242 180 L HN 0.609 nan 8.230 nan 0.000 0.404 181 N N 1.727 120.339 118.700 -0.147 0.000 2.571 181 N HA 0.688 5.423 4.740 -0.008 0.000 0.273 181 N C -1.151 174.276 175.510 -0.138 0.000 1.340 181 N CA -0.382 52.582 53.050 -0.143 0.000 0.789 181 N CB 2.401 40.841 38.487 -0.078 0.000 1.514 181 N HN 0.633 nan 8.380 nan 0.000 0.499 182 T N -2.332 112.153 114.554 -0.116 0.000 2.930 182 T HA 0.785 5.130 4.350 -0.008 0.000 0.290 182 T C -0.062 174.607 174.700 -0.052 0.000 1.052 182 T CA -0.798 61.244 62.100 -0.097 0.000 1.017 182 T CB 1.154 69.953 68.868 -0.115 0.000 1.137 182 T HN 0.468 nan 8.240 nan 0.000 0.511 183 I N -1.216 119.333 120.570 -0.036 0.000 2.740 183 I HA 0.878 5.043 4.170 -0.008 0.000 0.303 183 I C -0.532 175.574 176.117 -0.018 0.000 1.044 183 I CA -1.733 59.562 61.300 -0.009 0.000 1.064 183 I CB 2.050 40.057 38.000 0.012 0.000 1.249 183 I HN 0.861 nan 8.210 nan 0.000 0.433 184 A N 5.223 128.038 122.820 -0.009 0.000 2.664 184 A HA 0.735 5.050 4.320 -0.008 0.000 0.338 184 A C -2.736 174.854 177.584 0.010 0.000 1.280 184 A CA -1.599 50.430 52.037 -0.014 0.000 0.809 184 A CB -0.092 18.890 19.000 -0.029 0.000 1.114 184 A HN 0.551 nan 8.150 nan 0.000 0.479 185 P HA 0.344 nan 4.420 nan 0.000 0.272 185 P C 0.776 178.106 177.300 0.051 0.000 1.223 185 P CA 0.307 63.431 63.100 0.040 0.000 0.784 185 P CB 1.312 33.041 31.700 0.049 0.000 0.923 186 G N 0.449 109.280 108.800 0.051 0.000 2.890 186 G HA2 0.545 4.500 3.960 -0.008 0.000 0.189 186 G HA3 0.545 4.500 3.960 -0.008 0.000 0.189 186 G C -0.791 174.141 174.900 0.053 0.000 1.342 186 G CA -0.623 44.513 45.100 0.059 0.000 1.026 186 G HN 0.567 nan 8.290 nan 0.000 0.579 187 A N -0.139 122.709 122.820 0.046 0.000 2.545 187 A HA 0.505 4.821 4.320 -0.008 0.000 0.253 187 A C 0.366 177.970 177.584 0.034 0.000 1.074 187 A CA 0.523 52.580 52.037 0.034 0.000 0.760 187 A CB -0.590 18.426 19.000 0.028 0.000 1.005 187 A HN 0.494 nan 8.150 nan 0.000 0.506 188 T N 2.212 116.784 114.554 0.031 0.000 2.856 188 T HA 0.287 4.632 4.350 -0.008 0.000 0.283 188 T C 0.203 174.920 174.700 0.028 0.000 1.008 188 T CA -0.538 61.582 62.100 0.033 0.000 0.997 188 T CB 1.360 70.249 68.868 0.035 0.000 0.992 188 T HN 0.611 nan 8.240 nan 0.000 0.454 189 E N 2.683 122.904 120.200 0.034 0.000 2.614 189 E HA 0.095 4.440 4.350 -0.008 0.000 0.321 189 E C -0.356 176.260 176.600 0.026 0.000 1.354 189 E CA 0.132 56.551 56.400 0.031 0.000 1.469 189 E CB -0.376 29.349 29.700 0.042 0.000 1.197 189 E HN 0.469 nan 8.360 nan 0.000 0.497 190 T N 3.388 117.954 114.554 0.020 0.000 2.770 190 T HA 0.324 4.669 4.350 -0.008 0.000 0.283 190 T C -1.424 173.282 174.700 0.011 0.000 0.988 190 T CA -1.205 60.905 62.100 0.017 0.000 0.957 190 T CB 1.511 70.389 68.868 0.018 0.000 0.930 190 T HN 0.267 nan 8.240 nan 0.000 0.443 210 V N 2.608 122.233 119.914 -0.481 0.000 2.555 210 V HA 0.496 4.611 4.120 -0.008 0.000 0.302 210 V C -2.337 173.644 176.094 -0.188 0.000 1.038 210 V CA -1.725 60.315 62.300 -0.433 0.000 0.887 210 V CB 1.309 32.713 31.823 -0.699 0.000 0.991 210 V HN 0.400 nan 8.190 nan 0.000 0.434 211 P HA 0.045 nan 4.420 nan 0.000 0.264 211 P C -1.824 175.447 177.300 -0.049 0.000 1.179 211 P CA -0.590 62.478 63.100 -0.053 0.000 0.763 211 P CB 0.263 31.935 31.700 -0.048 0.000 0.806 212 P HA -0.057 nan 4.420 nan 0.000 0.218 212 P C 0.509 177.807 177.300 -0.005 0.000 1.152 212 P CA 0.873 63.974 63.100 0.001 0.000 0.826 212 P CB 0.064 31.775 31.700 0.019 0.000 0.790 213 M N 0.709 120.305 119.600 -0.008 0.000 2.269 213 M HA 0.338 4.813 4.480 -0.008 0.000 0.350 213 M C 1.055 177.347 176.300 -0.013 0.000 1.429 213 M CA 1.363 56.659 55.300 -0.006 0.000 1.063 213 M CB -0.943 31.652 32.600 -0.007 0.000 1.841 213 M HN 0.317 nan 8.290 nan 0.000 0.455 214 G N 3.918 112.714 108.800 -0.007 0.000 2.157 214 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.248 214 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.248 214 G C -0.050 174.842 174.900 -0.013 0.000 0.979 214 G CA 0.427 45.521 45.100 -0.010 0.000 0.650 214 G HN 0.987 nan 8.290 nan 0.000 0.529 215 R N -1.343 119.152 120.500 -0.010 0.000 2.817 215 R HA 0.832 5.167 4.340 -0.008 0.000 0.268 215 R C -0.151 176.154 176.300 0.008 0.000 1.027 215 R CA -1.224 54.871 56.100 -0.009 0.000 0.928 215 R CB 1.203 31.486 30.300 -0.028 0.000 1.228 215 R HN 0.145 nan 8.270 nan 0.000 0.469 216 R N 0.099 120.608 120.500 0.015 0.000 2.543 216 R HA 0.561 4.896 4.340 -0.008 0.000 0.268 216 R C -0.384 175.944 176.300 0.045 0.000 1.067 216 R CA -0.356 55.761 56.100 0.028 0.000 1.142 216 R CB 1.503 31.818 30.300 0.026 0.000 1.110 216 R HN 0.720 nan 8.270 nan 0.000 0.549 217 A N 1.225 124.078 122.820 0.054 0.000 2.295 217 A HA 0.286 4.601 4.320 -0.008 0.000 0.318 217 A C -0.447 177.184 177.584 0.079 0.000 1.134 217 A CA -0.696 51.388 52.037 0.077 0.000 0.827 217 A CB 0.716 19.756 19.000 0.066 0.000 1.136 217 A HN 0.570 nan 8.150 nan 0.000 0.493 218 E N 1.165 121.427 120.200 0.102 0.000 2.343 218 E HA 0.180 4.525 4.350 -0.008 0.000 0.269 218 E C -1.829 174.799 176.600 0.047 0.000 1.047 218 E CA -1.652 54.795 56.400 0.078 0.000 0.874 218 E CB 0.511 30.262 29.700 0.084 0.000 1.033 218 E HN 0.301 nan 8.360 nan 0.000 0.409 219 P HA -0.183 nan 4.420 nan 0.000 0.218 219 P C 1.393 178.703 177.300 0.018 0.000 1.146 219 P CA 1.523 64.639 63.100 0.027 0.000 0.813 219 P CB 0.185 31.899 31.700 0.023 0.000 0.778 220 S N -0.525 115.178 115.700 0.005 0.000 2.419 220 S HA -0.165 4.300 4.470 -0.008 0.000 0.233 220 S C 1.697 176.289 174.600 -0.013 0.000 1.016 220 S CA 1.007 59.198 58.200 -0.015 0.000 0.974 220 S CB -1.043 62.128 63.200 -0.049 0.000 0.786 220 S HN 0.286 nan 8.310 nan 0.000 0.492 221 E N 0.291 120.492 120.200 0.002 0.000 2.427 221 E HA 0.067 4.412 4.350 -0.008 0.000 0.196 221 E C 1.622 178.237 176.600 0.026 0.000 1.028 221 E CA 0.573 56.982 56.400 0.015 0.000 0.864 221 E CB -0.119 29.612 29.700 0.050 0.000 0.813 221 E HN 0.497 nan 8.360 nan 0.000 0.514 222 M N -0.038 119.579 119.600 0.028 0.000 2.325 222 M HA 0.099 4.574 4.480 -0.008 0.000 0.265 222 M C 2.418 178.738 176.300 0.034 0.000 1.094 222 M CA 0.735 56.054 55.300 0.033 0.000 1.161 222 M CB -0.813 31.806 32.600 0.032 0.000 1.358 222 M HN 0.075 nan 8.290 nan 0.000 0.446 223 A N 0.953 123.788 122.820 0.026 0.000 1.933 223 A HA -0.139 4.176 4.320 -0.008 0.000 0.218 223 A C 2.391 179.997 177.584 0.036 0.000 1.175 223 A CA 2.318 54.371 52.037 0.026 0.000 0.628 223 A CB -0.894 18.116 19.000 0.016 0.000 0.814 223 A HN 0.605 nan 8.150 nan 0.000 0.444 224 S N -0.541 115.178 115.700 0.031 0.000 2.423 224 S HA -0.076 4.390 4.470 -0.008 0.000 0.231 224 S C 1.653 176.305 174.600 0.086 0.000 1.014 224 S CA 1.287 59.512 58.200 0.041 0.000 0.965 224 S CB -0.659 62.547 63.200 0.010 0.000 0.785 224 S HN 0.249 nan 8.310 nan 0.000 0.495 225 V N 1.863 121.828 119.914 0.085 0.000 2.488 225 V HA 0.014 4.129 4.120 -0.008 0.000 0.246 225 V C 2.379 178.588 176.094 0.190 0.000 1.046 225 V CA 1.268 63.656 62.300 0.147 0.000 1.053 225 V CB -0.709 31.173 31.823 0.099 0.000 0.679 225 V HN 0.448 nan 8.190 nan 0.000 0.458 226 I N 0.807 121.438 120.570 0.102 0.000 2.226 226 I HA -0.248 3.917 4.170 -0.008 0.000 0.245 226 I C 2.699 178.846 176.117 0.051 0.000 1.100 226 I CA 1.532 62.868 61.300 0.060 0.000 1.374 226 I CB -0.557 37.461 38.000 0.029 0.000 1.057 226 I HN 0.287 nan 8.210 nan 0.000 0.413 227 A N 0.786 123.650 122.820 0.072 0.000 1.908 227 A HA -0.280 4.035 4.320 -0.008 0.000 0.218 227 A C 2.265 179.899 177.584 0.083 0.000 1.181 227 A CA 1.755 53.832 52.037 0.067 0.000 0.627 227 A CB -1.050 17.998 19.000 0.080 0.000 0.818 227 A HN 0.539 nan 8.150 nan 0.000 0.445 228 F N 0.467 120.421 119.950 0.008 0.000 2.102 228 F HA -0.112 4.410 4.527 -0.008 0.000 0.298 228 F C 1.768 177.574 175.800 0.010 0.000 1.105 228 F CA 1.776 59.782 58.000 0.010 0.000 1.239 228 F CB -0.257 38.749 39.000 0.009 0.000 0.991 228 F HN 0.118 nan 8.300 nan 0.000 0.474 229 L N 0.100 121.108 121.223 -0.358 0.000 2.265 229 L HA -0.187 4.148 4.340 -0.008 0.000 0.215 229 L C 1.974 178.678 176.870 -0.277 0.000 1.117 229 L CA 0.626 55.206 54.840 -0.433 0.000 0.782 229 L CB -0.481 41.501 42.059 -0.129 0.000 0.914 229 L HN 0.305 nan 8.230 nan 0.000 0.441 230 M N -0.993 118.503 119.600 -0.173 0.000 2.495 230 M HA 0.097 4.572 4.480 -0.008 0.000 0.237 230 M C 1.001 177.230 176.300 -0.119 0.000 1.131 230 M CA 0.273 55.498 55.300 -0.125 0.000 1.032 230 M CB -0.594 31.948 32.600 -0.096 0.000 1.513 230 M HN 0.234 nan 8.290 nan 0.000 0.488 231 S N -0.475 115.133 115.700 -0.152 0.000 2.718 231 S HA 0.503 4.968 4.470 -0.008 0.000 0.300 231 S C -2.179 172.344 174.600 -0.129 0.000 1.117 231 S CA -1.182 56.959 58.200 -0.099 0.000 1.002 231 S CB 1.812 64.993 63.200 -0.031 0.000 1.092 231 S HN -0.113 nan 8.310 nan 0.000 0.542 232 P HA 0.052 nan 4.420 nan 0.000 0.223 232 P C 1.209 178.490 177.300 -0.033 0.000 1.144 232 P CA 1.280 64.347 63.100 -0.054 0.000 0.783 232 P CB -0.202 31.480 31.700 -0.030 0.000 0.771 233 A N -0.083 122.723 122.820 -0.023 0.000 2.067 233 A HA 0.072 4.387 4.320 -0.008 0.000 0.219 233 A C 1.929 179.519 177.584 0.010 0.000 1.158 233 A CA 1.548 53.631 52.037 0.076 0.000 0.661 233 A CB -0.987 18.165 19.000 0.253 0.000 0.801 233 A HN 0.221 nan 8.150 nan 0.000 0.452 234 A N 0.042 122.686 122.820 -0.293 0.000 2.545 234 A HA 0.401 4.716 4.320 -0.008 0.000 0.277 234 A C 1.736 179.246 177.584 -0.123 0.000 1.301 234 A CA 0.776 52.593 52.037 -0.368 0.000 0.935 234 A CB -0.693 17.784 19.000 -0.872 0.000 1.093 234 A HN 0.767 nan 8.150 nan 0.000 0.519 235 S N -1.193 114.486 115.700 -0.034 0.000 2.440 235 S HA -0.226 4.239 4.470 -0.008 0.000 0.240 235 S C 1.204 175.880 174.600 0.126 0.000 1.014 235 S CA 1.647 59.862 58.200 0.026 0.000 0.980 235 S CB -0.518 62.708 63.200 0.043 0.000 0.775 235 S HN 0.615 nan 8.310 nan 0.000 0.499 236 Y N 1.104 121.398 120.300 -0.010 0.000 2.584 236 Y HA 0.498 5.040 4.550 -0.012 0.000 0.254 236 Y C -0.110 175.817 175.900 0.044 0.000 1.177 236 Y CA -1.004 57.107 58.100 0.018 0.000 1.216 236 Y CB 0.681 39.158 38.460 0.028 0.000 1.172 236 Y HN 0.061 nan 8.280 nan 0.000 0.529 237 V N 1.861 121.803 119.914 0.046 0.000 2.364 237 V HA 0.272 4.387 4.120 -0.008 0.000 0.272 237 V C -0.969 175.142 176.094 0.030 0.000 1.036 237 V CA -0.327 61.986 62.300 0.021 0.000 0.880 237 V CB 0.681 32.518 31.823 0.024 0.000 0.991 237 V HN 0.270 nan 8.190 nan 0.000 0.460 238 H N 2.830 121.823 119.070 -0.128 0.000 3.029 238 H HA 0.554 5.104 4.556 -0.010 0.000 0.358 238 H C 0.530 175.789 175.328 -0.115 0.000 1.129 238 H CA 0.079 56.053 56.048 -0.123 0.000 1.230 238 H CB 1.803 31.480 29.762 -0.141 0.000 1.827 238 H HN 0.719 nan 8.280 nan 0.000 0.530 239 G N 2.064 110.498 108.800 -0.610 0.000 2.168 239 G HA2 -0.131 3.824 3.960 -0.008 0.000 0.263 239 G HA3 -0.131 3.824 3.960 -0.008 0.000 0.263 239 G C 0.383 175.128 174.900 -0.258 0.000 0.977 239 G CA 0.494 45.290 45.100 -0.506 0.000 0.659 239 G HN 1.034 nan 8.290 nan 0.000 0.533 240 A N -0.640 122.078 122.820 -0.170 0.000 2.286 240 A HA 0.794 5.109 4.320 -0.008 0.000 0.286 240 A C 0.296 177.832 177.584 -0.081 0.000 1.097 240 A CA 0.487 52.469 52.037 -0.092 0.000 0.821 240 A CB 0.847 19.827 19.000 -0.033 0.000 1.076 240 A HN 0.896 nan 8.150 nan 0.000 0.490 241 Q N 1.494 121.262 119.800 -0.054 0.000 2.368 241 Q HA 0.473 4.808 4.340 -0.008 0.000 0.263 241 Q C -1.398 174.596 176.000 -0.009 0.000 1.009 241 Q CA -0.519 55.256 55.803 -0.046 0.000 0.818 241 Q CB 0.713 29.418 28.738 -0.056 0.000 1.239 241 Q HN 0.574 nan 8.270 nan 0.000 0.464 242 I N 5.179 125.752 120.570 0.005 0.000 2.301 242 I HA 0.185 4.350 4.170 -0.008 0.000 0.292 242 I C -0.194 175.934 176.117 0.019 0.000 1.046 242 I CA -0.532 60.785 61.300 0.029 0.000 1.282 242 I CB 0.838 38.877 38.000 0.065 0.000 1.409 242 I HN 0.449 nan 8.210 nan 0.000 0.484 243 V N 8.237 128.161 119.914 0.017 0.000 2.488 243 V HA 0.229 4.344 4.120 -0.008 0.000 0.277 243 V C 0.577 176.682 176.094 0.019 0.000 1.046 243 V CA -0.134 62.176 62.300 0.016 0.000 0.986 243 V CB 0.960 32.796 31.823 0.020 0.000 0.989 243 V HN 0.424 nan 8.190 nan 0.000 0.475 244 I N 5.498 126.081 120.570 0.023 0.000 2.555 244 I HA 0.381 4.546 4.170 -0.008 0.000 0.275 244 I C -0.256 175.879 176.117 0.031 0.000 1.082 244 I CA -0.136 61.179 61.300 0.026 0.000 1.167 244 I CB 1.036 39.054 38.000 0.030 0.000 1.312 244 I HN 0.745 nan 8.210 nan 0.000 0.493 245 D N 3.182 123.600 120.400 0.030 0.000 2.651 245 D HA 0.117 4.752 4.640 -0.008 0.000 0.280 245 D C 1.043 177.362 176.300 0.032 0.000 1.496 245 D CA 0.040 54.062 54.000 0.036 0.000 0.792 245 D CB 0.499 41.325 40.800 0.044 0.000 1.144 245 D HN 0.570 nan 8.370 nan 0.000 0.470 246 G N 0.209 109.025 108.800 0.026 0.000 2.166 246 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.260 246 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.260 246 G C 1.255 176.165 174.900 0.016 0.000 0.986 246 G CA 0.878 45.990 45.100 0.020 0.000 0.683 246 G HN 1.540 nan 8.290 nan 0.000 0.527 247 G N -1.242 107.570 108.800 0.019 0.000 2.179 247 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.220 247 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.220 247 G C 1.132 176.048 174.900 0.027 0.000 0.990 247 G CA 0.531 45.641 45.100 0.018 0.000 0.646 247 G HN 0.852 nan 8.290 nan 0.000 0.517 248 I N 1.770 122.361 120.570 0.034 0.000 2.208 248 I HA -0.102 4.063 4.170 -0.008 0.000 0.245 248 I C 2.294 178.445 176.117 0.058 0.000 1.097 248 I CA 2.358 63.684 61.300 0.043 0.000 1.363 248 I CB -1.117 36.914 38.000 0.052 0.000 1.051 248 I HN 0.333 nan 8.210 nan 0.000 0.413 249 D N 0.795 121.235 120.400 0.067 0.000 2.144 249 D HA -0.133 4.502 4.640 -0.008 0.000 0.199 249 D C 2.172 178.516 176.300 0.074 0.000 0.984 249 D CA 1.491 55.541 54.000 0.084 0.000 0.834 249 D CB 0.164 41.010 40.800 0.077 0.000 0.955 249 D HN 0.287 nan 8.370 nan 0.000 0.465 250 A N -0.278 122.574 122.820 0.054 0.000 1.930 250 A HA -0.083 4.232 4.320 -0.008 0.000 0.217 250 A C 2.456 180.067 177.584 0.046 0.000 1.175 250 A CA 1.452 53.518 52.037 0.048 0.000 0.627 250 A CB -0.687 18.326 19.000 0.022 0.000 0.815 250 A HN 0.215 nan 8.150 nan 0.000 0.443 251 V N 0.056 119.992 119.914 0.037 0.000 2.358 251 V HA -0.255 3.860 4.120 -0.008 0.000 0.246 251 V C 2.651 178.766 176.094 0.036 0.000 1.047 251 V CA 1.907 64.225 62.300 0.031 0.000 1.035 251 V CB -0.669 31.168 31.823 0.023 0.000 0.658 251 V HN 0.501 nan 8.190 nan 0.000 0.452 252 M N -0.048 119.578 119.600 0.045 0.000 2.156 252 M HA 0.019 4.494 4.480 -0.008 0.000 0.264 252 M C 1.137 177.469 176.300 0.054 0.000 1.067 252 M CA 1.489 56.815 55.300 0.044 0.000 1.131 252 M CB -0.673 31.958 32.600 0.052 0.000 1.368 252 M HN 0.247 nan 8.290 nan 0.000 0.416 253 R N 0.492 121.036 120.500 0.074 0.000 2.835 253 R HA 0.223 4.558 4.340 -0.008 0.000 0.290 253 R C -1.848 174.522 176.300 0.116 0.000 1.410 253 R CA -1.147 55.005 56.100 0.086 0.000 1.590 253 R CB 0.392 30.749 30.300 0.096 0.000 1.288 253 R HN 0.100 nan 8.270 nan 0.000 0.637 254 P HA -0.192 nan 4.420 nan 0.000 0.218 254 P C 1.087 178.513 177.300 0.210 0.000 1.148 254 P CA 1.569 64.740 63.100 0.119 0.000 0.822 254 P CB 0.278 32.022 31.700 0.073 0.000 0.784 255 T N -5.070 109.590 114.554 0.177 0.000 3.086 255 T HA 0.093 4.438 4.350 -0.008 0.000 0.250 255 T C 0.838 175.573 174.700 0.058 0.000 1.074 255 T CA -0.173 62.043 62.100 0.194 0.000 0.988 255 T CB -0.242 68.677 68.868 0.083 0.000 0.988 255 T HN 0.092 nan 8.240 nan 0.000 0.530 256 Q N 0.706 120.556 119.800 0.085 0.000 2.348 256 Q HA 0.600 4.935 4.340 -0.008 0.000 0.265 256 Q C -1.382 174.653 176.000 0.057 0.000 0.998 256 Q CA -1.084 54.667 55.803 -0.086 0.000 0.831 256 Q CB 0.766 29.493 28.738 -0.018 0.000 1.251 256 Q HN 0.548 nan 8.270 nan 0.000 0.456 257 F N 0.000 119.953 119.950 0.006 0.000 2.286 257 F HA 0.000 4.531 4.527 0.007 0.000 0.279 257 F CA 0.000 58.001 58.000 0.001 0.000 1.383 257 F CB 0.000 39.002 39.000 0.003 0.000 1.145 257 F HN 0.000 nan 8.300 nan 0.000 0.574