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 1llu_1_G DATA FIRST_RESID 2 DATA SEQUENCE TLPQTMKAAV VHAYGAPLRI EEVKVPLPGP GQVLVKIEAS GVCHTDLHAA DATA SEQUENCE EGDWPVKPPL PFIPGHEGVG YVAAVGSGVT RVKEGDRVGI PWLYTACGCC DATA SEQUENCE EHCLTGWETL CESQQNTGYS VNGGYAEYVL ADPNYVGILP KNVEFAEIAP DATA SEQUENCE ILCAGVTVYK GLKQTNARPG QWVAISGIGG LGHVAVQYAR AMGLHVAAID DATA SEQUENCE IDDAKLELAR KLGASLTVNA RQEDPVEAIQ RDIGGAHGVL VTAVSNSAFG DATA SEQUENCE QAIGMARRGG TIALVGLPPG DFPTPIFDVV LKGLHIAGSI VGTRADLQEA DATA SEQUENCE LDFAGEGLVK ATIHPGKLDD INQILDQMRA GQIEGRIVLE M 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.689 174.700 -0.018 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 L N 1.127 122.336 121.223 -0.023 0.000 2.626 3 L HA -0.073 4.265 4.340 -0.004 0.000 0.619 3 L C -1.514 175.278 176.870 -0.129 0.000 1.001 3 L CA -0.036 54.730 54.840 -0.124 0.000 1.326 3 L CB -0.760 41.213 42.059 -0.144 0.000 1.890 3 L HN 0.087 nan 8.230 nan 0.000 0.909 4 P HA -0.241 nan 4.420 nan 0.000 0.219 4 P C 1.109 178.360 177.300 -0.081 0.000 1.151 4 P CA 1.885 64.943 63.100 -0.070 0.000 0.850 4 P CB 0.050 31.737 31.700 -0.022 0.000 0.784 5 Q N -3.491 116.229 119.800 -0.133 0.000 2.325 5 Q HA -0.198 4.140 4.340 -0.004 0.000 0.153 5 Q C -0.255 175.704 176.000 -0.069 0.000 0.593 5 Q CA 1.619 57.367 55.803 -0.093 0.000 1.337 5 Q CB -1.636 27.069 28.738 -0.055 0.000 1.265 5 Q HN 0.324 nan 8.270 nan 0.000 0.987 6 T N -0.143 114.377 114.554 -0.055 0.000 2.916 6 T HA 0.757 5.104 4.350 -0.004 0.000 0.305 6 T C -1.113 173.596 174.700 0.015 0.000 1.119 6 T CA -0.095 61.994 62.100 -0.018 0.000 1.008 6 T CB 1.334 70.199 68.868 -0.006 0.000 1.129 6 T HN 0.354 nan 8.240 nan 0.000 0.480 7 M N 1.144 120.772 119.600 0.047 0.000 2.644 7 M HA 0.667 5.144 4.480 -0.004 0.000 0.273 7 M C -1.628 174.717 176.300 0.074 0.000 1.253 7 M CA -1.138 54.224 55.300 0.104 0.000 0.852 7 M CB 2.037 34.761 32.600 0.207 0.000 1.708 7 M HN 0.179 nan 8.290 nan 0.000 0.471 8 K N 1.059 121.503 120.400 0.072 0.000 2.143 8 K HA 0.862 5.179 4.320 -0.004 0.000 0.272 8 K C -0.957 175.673 176.600 0.051 0.000 1.001 8 K CA -0.546 55.767 56.287 0.044 0.000 0.915 8 K CB 1.918 34.433 32.500 0.026 0.000 1.047 8 K HN 0.815 nan 8.250 nan 0.000 0.458 9 A N 0.951 123.795 122.820 0.040 0.000 2.594 9 A HA 0.655 4.973 4.320 -0.004 0.000 0.295 9 A C -1.610 175.997 177.584 0.038 0.000 1.071 9 A CA -0.790 51.279 52.037 0.053 0.000 0.685 9 A CB 1.679 20.716 19.000 0.061 0.000 1.285 9 A HN 0.664 nan 8.150 nan 0.000 0.405 10 A N 1.000 123.860 122.820 0.067 0.000 2.260 10 A HA 0.636 4.954 4.320 -0.004 0.000 0.308 10 A C -0.435 177.161 177.584 0.021 0.000 1.254 10 A CA -0.331 51.739 52.037 0.055 0.000 0.874 10 A CB 0.124 19.180 19.000 0.092 0.000 1.153 10 A HN 1.343 nan 8.150 nan 0.000 0.527 11 V N 3.124 123.018 119.914 -0.033 0.000 2.581 11 V HA 0.394 4.511 4.120 -0.004 0.000 0.303 11 V C -0.086 175.914 176.094 -0.157 0.000 1.041 11 V CA -0.659 61.572 62.300 -0.115 0.000 0.907 11 V CB 1.776 33.562 31.823 -0.061 0.000 0.994 11 V HN 0.581 nan 8.190 nan 0.000 0.442 12 V N 4.819 124.507 119.914 -0.377 0.000 2.350 12 V HA 0.283 4.400 4.120 -0.004 0.000 0.276 12 V C 0.955 176.919 176.094 -0.216 0.000 1.028 12 V CA -0.283 61.797 62.300 -0.366 0.000 0.860 12 V CB 0.758 32.175 31.823 -0.677 0.000 0.990 12 V HN 1.085 nan 8.190 nan 0.000 0.453 13 H N 3.401 122.367 119.070 -0.173 0.000 2.681 13 H HA 0.535 5.088 4.556 -0.004 0.000 0.268 13 H C 0.270 175.489 175.328 -0.182 0.000 0.967 13 H CA 0.539 56.501 56.048 -0.144 0.000 1.233 13 H CB 1.032 30.733 29.762 -0.102 0.000 1.445 13 H HN 0.585 nan 8.280 nan 0.000 0.494 14 A N 0.780 123.135 122.820 -0.775 0.000 2.488 14 A HA 0.452 4.770 4.320 -0.004 0.000 0.298 14 A C -1.671 175.676 177.584 -0.394 0.000 1.044 14 A CA -0.777 50.909 52.037 -0.585 0.000 0.693 14 A CB 0.735 19.436 19.000 -0.497 0.000 1.272 14 A HN 0.272 nan 8.150 nan 0.000 0.402 15 Y N 1.300 121.530 120.300 -0.118 0.000 2.632 15 Y HA 0.311 4.859 4.550 -0.004 0.000 0.329 15 Y C 1.736 177.590 175.900 -0.077 0.000 1.174 15 Y CA 1.610 59.667 58.100 -0.072 0.000 1.469 15 Y CB 0.691 39.132 38.460 -0.031 0.000 1.242 15 Y HN 1.434 nan 8.280 nan 0.000 0.540 16 G N 1.462 110.322 108.800 0.101 0.000 2.284 16 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.247 16 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.247 16 G C 0.266 175.159 174.900 -0.013 0.000 1.012 16 G CA -0.158 44.964 45.100 0.036 0.000 0.618 16 G HN 1.007 nan 8.290 nan 0.000 0.521 17 A N 1.015 123.792 122.820 -0.072 0.000 2.340 17 A HA 0.733 5.050 4.320 -0.004 0.000 0.268 17 A C -1.552 175.988 177.584 -0.073 0.000 1.100 17 A CA -0.777 51.200 52.037 -0.100 0.000 0.803 17 A CB 0.269 19.120 19.000 -0.247 0.000 1.043 17 A HN 0.203 nan 8.150 nan 0.000 0.488 18 P HA 0.240 nan 4.420 nan 0.000 0.267 18 P C -0.652 176.665 177.300 0.028 0.000 1.200 18 P CA -0.155 62.951 63.100 0.009 0.000 0.772 18 P CB 0.247 31.961 31.700 0.024 0.000 0.855 19 L N 3.204 124.434 121.223 0.010 0.000 2.436 19 L HA 0.252 4.590 4.340 -0.004 0.000 0.265 19 L C 1.064 177.955 176.870 0.035 0.000 1.168 19 L CA 0.610 55.459 54.840 0.017 0.000 0.815 19 L CB 0.054 42.114 42.059 0.002 0.000 1.109 19 L HN 0.270 nan 8.230 nan 0.000 0.462 20 R N 2.092 122.614 120.500 0.037 0.000 2.393 20 R HA 0.480 4.817 4.340 -0.004 0.000 0.315 20 R C -1.105 175.190 176.300 -0.008 0.000 0.952 20 R CA -0.921 55.183 56.100 0.007 0.000 0.842 20 R CB 1.240 31.529 30.300 -0.019 0.000 1.163 20 R HN 0.315 nan 8.270 nan 0.000 0.450 21 I N 3.945 124.508 120.570 -0.013 0.000 2.436 21 I HA 0.038 4.206 4.170 -0.004 0.000 0.289 21 I C 0.460 176.569 176.117 -0.013 0.000 1.083 21 I CA 0.453 61.746 61.300 -0.012 0.000 1.372 21 I CB 0.339 38.329 38.000 -0.017 0.000 1.408 21 I HN 0.607 nan 8.210 nan 0.000 0.516 22 E N 4.155 124.350 120.200 -0.008 0.000 2.446 22 E HA 0.508 4.856 4.350 -0.004 0.000 0.276 22 E C -1.179 175.422 176.600 0.001 0.000 0.969 22 E CA -1.086 55.308 56.400 -0.010 0.000 0.800 22 E CB 1.322 31.009 29.700 -0.022 0.000 1.341 22 E HN 0.405 nan 8.360 nan 0.000 0.460 23 E N 1.123 121.323 120.200 -0.000 0.000 2.229 23 E HA 0.334 4.681 4.350 -0.004 0.000 0.283 23 E C -0.640 175.964 176.600 0.007 0.000 1.030 23 E CA -0.681 55.723 56.400 0.008 0.000 0.836 23 E CB 1.367 31.069 29.700 0.004 0.000 1.068 23 E HN 0.426 nan 8.360 nan 0.000 0.401 24 V N 0.759 120.683 119.914 0.016 0.000 3.102 24 V HA 0.532 4.650 4.120 -0.004 0.000 0.312 24 V C -0.578 175.524 176.094 0.013 0.000 1.135 24 V CA -1.245 61.064 62.300 0.014 0.000 1.022 24 V CB 1.753 33.590 31.823 0.022 0.000 1.056 24 V HN 0.541 nan 8.190 nan 0.000 0.436 25 K N 1.406 121.809 120.400 0.005 0.000 2.350 25 K HA 0.482 4.800 4.320 -0.004 0.000 0.279 25 K C -0.623 175.972 176.600 -0.008 0.000 1.027 25 K CA -0.350 55.933 56.287 -0.007 0.000 0.969 25 K CB 1.508 34.003 32.500 -0.009 0.000 0.954 25 K HN 0.608 nan 8.250 nan 0.000 0.474 26 V N 6.085 125.972 119.914 -0.045 0.000 2.470 26 V HA 0.069 4.186 4.120 -0.004 0.000 0.276 26 V C -1.897 174.161 176.094 -0.060 0.000 1.040 26 V CA -1.470 60.780 62.300 -0.084 0.000 1.008 26 V CB 0.407 32.071 31.823 -0.265 0.000 0.990 26 V HN 0.701 nan 8.190 nan 0.000 0.477 27 P HA 0.309 nan 4.420 nan 0.000 0.272 27 P C -0.786 176.512 177.300 -0.004 0.000 1.230 27 P CA -0.331 62.774 63.100 0.008 0.000 0.788 27 P CB 0.583 32.311 31.700 0.045 0.000 0.949 28 L N 2.940 124.167 121.223 0.007 0.000 2.322 28 L HA 0.406 4.743 4.340 -0.004 0.000 0.281 28 L C -2.238 174.650 176.870 0.031 0.000 1.014 28 L CA -2.334 52.510 54.840 0.007 0.000 0.815 28 L CB 1.679 43.737 42.059 -0.002 0.000 1.247 28 L HN 0.186 nan 8.230 nan 0.000 0.421 29 P HA 0.033 nan 4.420 nan 0.000 0.261 29 P C 0.199 177.525 177.300 0.044 0.000 1.203 29 P CA 0.075 63.207 63.100 0.053 0.000 0.767 29 P CB 0.615 32.348 31.700 0.055 0.000 0.785 30 G N 4.988 113.818 108.800 0.049 0.000 2.553 30 G HA2 0.179 4.137 3.960 -0.004 0.000 0.278 30 G HA3 0.179 4.137 3.960 -0.004 0.000 0.278 30 G C -1.619 173.306 174.900 0.041 0.000 1.349 30 G CA -1.251 43.874 45.100 0.041 0.000 1.037 30 G HN 0.228 nan 8.290 nan 0.000 0.508 31 P HA -0.168 nan 4.420 nan 0.000 0.209 31 P C 1.512 178.835 177.300 0.039 0.000 1.080 31 P CA 2.302 65.423 63.100 0.034 0.000 0.971 31 P CB -0.060 31.659 31.700 0.032 0.000 0.768 32 G N -0.853 107.974 108.800 0.045 0.000 3.639 32 G HA2 0.141 4.099 3.960 -0.004 0.000 0.279 32 G HA3 0.141 4.099 3.960 -0.004 0.000 0.279 32 G C -0.117 174.814 174.900 0.052 0.000 1.312 32 G CA -0.078 45.050 45.100 0.046 0.000 1.355 32 G HN 0.329 nan 8.290 nan 0.000 0.595 33 Q N -0.915 118.919 119.800 0.056 0.000 2.528 33 Q HA 0.708 5.045 4.340 -0.004 0.000 0.289 33 Q C -0.870 175.167 176.000 0.062 0.000 1.091 33 Q CA -1.135 54.707 55.803 0.065 0.000 0.797 33 Q CB 2.971 31.763 28.738 0.090 0.000 1.466 33 Q HN 0.200 nan 8.270 nan 0.000 0.436 34 V N -1.754 118.204 119.914 0.073 0.000 3.078 34 V HA 0.725 4.842 4.120 -0.004 0.000 0.311 34 V C -1.632 174.525 176.094 0.104 0.000 1.138 34 V CA -1.064 61.284 62.300 0.079 0.000 1.007 34 V CB 1.923 33.789 31.823 0.071 0.000 1.045 34 V HN 0.626 nan 8.190 nan 0.000 0.432 35 L N 2.840 124.133 121.223 0.117 0.000 2.313 35 L HA 0.819 5.156 4.340 -0.004 0.000 0.283 35 L C -0.538 176.441 176.870 0.182 0.000 1.013 35 L CA -0.169 54.766 54.840 0.157 0.000 0.816 35 L CB 1.636 43.784 42.059 0.148 0.000 1.236 35 L HN 0.694 nan 8.230 nan 0.000 0.419 36 V N 4.868 124.891 119.914 0.182 0.000 2.435 36 V HA 0.417 4.534 4.120 -0.004 0.000 0.290 36 V C -0.057 176.089 176.094 0.086 0.000 1.030 36 V CA -0.888 61.492 62.300 0.133 0.000 0.881 36 V CB 1.545 33.421 31.823 0.088 0.000 0.983 36 V HN 0.703 nan 8.190 nan 0.000 0.445 37 K N 5.239 125.642 120.400 0.006 0.000 2.263 37 K HA 0.348 4.666 4.320 -0.004 0.000 0.282 37 K C -0.418 176.009 176.600 -0.288 0.000 1.089 37 K CA -0.689 55.413 56.287 -0.309 0.000 0.907 37 K CB 0.469 32.846 32.500 -0.205 0.000 1.148 37 K HN 0.480 nan 8.250 nan 0.000 0.470 38 I N 4.171 124.546 120.570 -0.325 0.000 2.668 38 I HA -0.067 4.101 4.170 -0.004 0.000 0.285 38 I C 1.094 177.010 176.117 -0.334 0.000 1.168 38 I CA 0.638 61.775 61.300 -0.271 0.000 1.424 38 I CB 0.875 38.780 38.000 -0.159 0.000 1.377 38 I HN 0.803 nan 8.210 nan 0.000 0.560 39 E N 4.326 124.231 120.200 -0.491 0.000 2.330 39 E HA 0.392 4.739 4.350 -0.004 0.000 0.200 39 E C -0.132 176.273 176.600 -0.325 0.000 0.922 39 E CA 0.316 56.398 56.400 -0.529 0.000 0.935 39 E CB 0.721 29.687 29.700 -1.224 0.000 0.917 39 E HN 0.750 nan 8.360 nan 0.000 0.491 40 A N -0.703 121.943 122.820 -0.290 0.000 2.549 40 A HA 0.752 5.069 4.320 -0.004 0.000 0.297 40 A C -1.064 176.486 177.584 -0.057 0.000 1.061 40 A CA -0.516 51.460 52.037 -0.101 0.000 0.690 40 A CB 2.062 21.064 19.000 0.003 0.000 1.287 40 A HN -0.071 nan 8.150 nan 0.000 0.402 41 S N 0.178 115.872 115.700 -0.011 0.000 2.720 41 S HA 0.602 5.069 4.470 -0.004 0.000 0.278 41 S C 0.026 174.659 174.600 0.055 0.000 1.172 41 S CA 0.139 58.361 58.200 0.037 0.000 1.019 41 S CB 0.941 64.177 63.200 0.059 0.000 1.049 41 S HN 1.711 nan 8.310 nan 0.000 0.483 42 G N 2.177 111.024 108.800 0.077 0.000 2.432 42 G HA2 0.493 4.451 3.960 -0.004 0.000 0.257 42 G HA3 0.493 4.451 3.960 -0.004 0.000 0.257 42 G C -0.548 174.418 174.900 0.109 0.000 1.238 42 G CA -0.306 44.841 45.100 0.079 0.000 0.838 42 G HN 0.664 nan 8.290 nan 0.000 0.547 43 V N 1.915 121.888 119.914 0.099 0.000 2.348 43 V HA 0.247 4.365 4.120 -0.004 0.000 0.270 43 V C 0.359 176.521 176.094 0.114 0.000 1.037 43 V CA -0.857 61.527 62.300 0.139 0.000 0.872 43 V CB 0.621 32.485 31.823 0.069 0.000 1.002 43 V HN 0.840 nan 8.190 nan 0.000 0.464 44 C N 4.185 123.548 119.300 0.105 0.000 2.366 44 C HA 0.442 4.900 4.460 -0.004 0.000 0.345 44 C C 1.866 176.960 174.990 0.173 0.000 1.209 44 C CA -0.347 58.758 59.018 0.145 0.000 2.050 44 C CB 0.722 28.557 27.740 0.158 0.000 2.359 44 C HN 1.057 nan 8.230 nan 0.000 0.527 45 H N 1.385 120.516 119.070 0.102 0.000 2.489 45 H HA -0.067 4.486 4.556 -0.004 0.000 0.293 45 H C 1.903 177.225 175.328 -0.009 0.000 1.066 45 H CA 2.331 58.389 56.048 0.016 0.000 1.305 45 H CB 0.475 30.247 29.762 0.018 0.000 1.386 45 H HN 0.812 nan 8.280 nan 0.000 0.551 46 T N 0.066 114.816 114.554 0.326 0.000 2.833 46 T HA -0.143 4.205 4.350 -0.004 0.000 0.269 46 T C 1.236 176.046 174.700 0.183 0.000 1.054 46 T CA 1.391 63.688 62.100 0.329 0.000 1.135 46 T CB -0.174 68.871 68.868 0.296 0.000 0.869 46 T HN 0.493 nan 8.240 nan 0.000 0.466 47 D N 0.928 121.451 120.400 0.206 0.000 2.178 47 D HA -0.003 4.635 4.640 -0.004 0.000 0.201 47 D C 2.088 178.411 176.300 0.038 0.000 0.980 47 D CA 0.590 54.679 54.000 0.148 0.000 0.842 47 D CB -0.234 40.630 40.800 0.107 0.000 0.948 47 D HN 0.343 nan 8.370 nan 0.000 0.472 48 L N 0.463 121.624 121.223 -0.102 0.000 2.044 48 L HA -0.155 4.183 4.340 -0.004 0.000 0.205 48 L C 2.497 179.257 176.870 -0.183 0.000 1.075 48 L CA 1.036 55.750 54.840 -0.209 0.000 0.747 48 L CB -0.322 41.441 42.059 -0.493 0.000 0.903 48 L HN 0.133 nan 8.230 nan 0.000 0.435 49 H N -0.515 118.468 119.070 -0.145 0.000 2.422 49 H HA -0.112 4.441 4.556 -0.004 0.000 0.298 49 H C 2.166 177.190 175.328 -0.507 0.000 1.098 49 H CA 1.394 57.189 56.048 -0.421 0.000 1.315 49 H CB -0.156 29.097 29.762 -0.848 0.000 1.382 49 H HN 0.383 nan 8.280 nan 0.000 0.523 50 A N 0.925 123.633 122.820 -0.188 0.000 1.872 50 A HA 0.056 4.373 4.320 -0.004 0.000 0.214 50 A C 2.659 180.321 177.584 0.130 0.000 1.187 50 A CA 1.385 53.390 52.037 -0.053 0.000 0.614 50 A CB -0.672 18.421 19.000 0.155 0.000 0.826 50 A HN 0.403 nan 8.150 nan 0.000 0.442 51 A N -0.769 122.154 122.820 0.172 0.000 2.015 51 A HA -0.048 4.269 4.320 -0.004 0.000 0.219 51 A C 1.879 179.571 177.584 0.179 0.000 1.163 51 A CA 1.932 54.086 52.037 0.195 0.000 0.646 51 A CB -0.272 18.768 19.000 0.066 0.000 0.806 51 A HN 0.464 nan 8.150 nan 0.000 0.448 52 E N -1.115 119.107 120.200 0.038 0.000 2.400 52 E HA 0.250 4.598 4.350 -0.004 0.000 0.195 52 E C 1.086 177.584 176.600 -0.170 0.000 1.012 52 E CA 0.718 57.114 56.400 -0.006 0.000 0.875 52 E CB -0.144 29.541 29.700 -0.024 0.000 0.859 52 E HN 0.683 nan 8.360 nan 0.000 0.498 53 G N 1.425 109.992 108.800 -0.389 0.000 2.246 53 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.273 53 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.273 53 G C 0.470 175.149 174.900 -0.369 0.000 1.055 53 G CA 0.543 45.168 45.100 -0.793 0.000 0.851 53 G HN 0.297 nan 8.290 nan 0.000 0.500 54 D N -1.042 119.221 120.400 -0.229 0.000 2.178 54 D HA -0.018 4.620 4.640 -0.004 0.000 0.202 54 D C 1.254 177.622 176.300 0.114 0.000 0.974 54 D CA 0.722 54.686 54.000 -0.060 0.000 0.841 54 D CB 0.116 40.923 40.800 0.013 0.000 0.953 54 D HN 0.555 nan 8.370 nan 0.000 0.478 55 W N 0.300 121.589 121.300 -0.019 0.000 2.183 55 W HA 0.230 4.889 4.660 -0.001 0.000 0.348 55 W C -1.311 175.198 176.519 -0.017 0.000 1.257 55 W CA -2.502 54.831 57.345 -0.020 0.000 1.324 55 W CB -0.996 28.477 29.460 0.023 0.000 1.144 55 W HN -0.158 nan 8.180 nan 0.000 0.622 56 P HA -0.146 nan 4.420 nan 0.000 0.215 56 P C 0.252 177.627 177.300 0.125 0.000 1.153 56 P CA 1.519 64.683 63.100 0.107 0.000 0.853 56 P CB 0.161 31.889 31.700 0.045 0.000 0.788 57 V N 1.004 121.029 119.914 0.185 0.000 2.333 57 V HA 0.154 4.271 4.120 -0.004 0.000 0.274 57 V C 0.378 176.676 176.094 0.340 0.000 1.028 57 V CA -0.539 61.883 62.300 0.204 0.000 0.851 57 V CB 0.944 32.871 31.823 0.174 0.000 1.000 57 V HN -0.000 nan 8.190 nan 0.000 0.456 58 K N 6.418 126.941 120.400 0.205 0.000 2.087 58 K HA 0.490 4.808 4.320 -0.004 0.000 0.255 58 K C -2.514 174.066 176.600 -0.032 0.000 0.988 58 K CA -1.755 54.590 56.287 0.097 0.000 0.915 58 K CB 1.092 33.563 32.500 -0.048 0.000 1.043 58 K HN 0.381 nan 8.250 nan 0.000 0.457 59 P HA 0.176 nan 4.420 nan 0.000 0.282 59 P C -2.633 174.448 177.300 -0.365 0.000 1.274 59 P CA -1.535 61.028 63.100 -0.894 0.000 0.770 59 P CB 0.324 30.828 31.700 -1.993 0.000 0.867 60 P HA 0.082 nan 4.420 nan 0.000 0.264 60 P C -0.157 177.145 177.300 0.003 0.000 1.183 60 P CA 0.588 63.651 63.100 -0.061 0.000 0.763 60 P CB 0.383 32.055 31.700 -0.047 0.000 0.807 61 L N 5.487 126.725 121.223 0.024 0.000 2.325 61 L HA 0.513 4.850 4.340 -0.004 0.000 0.279 61 L C -1.321 175.568 176.870 0.032 0.000 1.054 61 L CA -1.768 53.102 54.840 0.050 0.000 0.804 61 L CB 0.690 42.668 42.059 -0.134 0.000 1.200 61 L HN 0.348 nan 8.230 nan 0.000 0.436 62 P HA 0.564 nan 4.420 nan 0.000 0.281 62 P C -1.305 176.100 177.300 0.175 0.000 1.281 62 P CA -0.344 62.798 63.100 0.069 0.000 0.811 62 P CB 1.439 33.151 31.700 0.019 0.000 1.154 63 F N -2.185 117.734 119.950 -0.051 0.000 2.741 63 F HA 0.598 5.123 4.527 -0.004 0.000 0.311 63 F C -1.708 174.074 175.800 -0.031 0.000 1.149 63 F CA -1.290 56.680 58.000 -0.051 0.000 0.930 63 F CB 0.751 39.700 39.000 -0.085 0.000 1.312 63 F HN 0.035 nan 8.300 nan 0.000 0.450 64 I N 4.115 124.675 120.570 -0.016 0.000 2.330 64 I HA 0.387 4.554 4.170 -0.004 0.000 0.289 64 I C -2.222 173.894 176.117 -0.002 0.000 1.001 64 I CA -2.062 59.185 61.300 -0.087 0.000 1.193 64 I CB 1.660 39.678 38.000 0.031 0.000 1.345 64 I HN 0.368 nan 8.210 nan 0.000 0.461 65 P HA 0.318 nan 4.420 nan 0.000 0.289 65 P C -0.164 176.814 177.300 -0.537 0.000 1.299 65 P CA -0.163 62.791 63.100 -0.244 0.000 0.766 65 P CB 0.959 32.394 31.700 -0.441 0.000 1.226 66 G N 0.368 108.943 108.800 -0.375 0.000 3.199 66 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.680 66 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.680 66 G C -0.139 174.808 174.900 0.078 0.000 1.197 66 G CA -0.476 44.503 45.100 -0.202 0.000 1.143 66 G HN 0.886 nan 8.290 nan 0.000 0.492 67 H N 0.307 119.506 119.070 0.215 0.000 2.510 67 H HA 0.419 4.972 4.556 -0.004 0.000 0.266 67 H C 0.189 175.660 175.328 0.238 0.000 1.146 67 H CA 0.001 56.210 56.048 0.269 0.000 0.993 67 H CB 0.817 30.833 29.762 0.423 0.000 1.727 67 H HN 0.546 nan 8.280 nan 0.000 0.590 68 E N 1.186 121.420 120.200 0.057 0.000 2.968 68 E HA 0.196 4.544 4.350 -0.004 0.000 0.202 68 E C 0.325 176.983 176.600 0.097 0.000 0.979 68 E CA -0.489 55.967 56.400 0.094 0.000 1.192 68 E CB 1.112 30.846 29.700 0.056 0.000 1.059 68 E HN 0.477 nan 8.360 nan 0.000 0.470 69 G N 0.941 109.806 108.800 0.109 0.000 2.380 69 G HA2 0.337 4.294 3.960 -0.004 0.000 0.262 69 G HA3 0.337 4.294 3.960 -0.004 0.000 0.262 69 G C -0.443 174.486 174.900 0.049 0.000 1.243 69 G CA -0.030 45.115 45.100 0.076 0.000 0.865 69 G HN 0.041 nan 8.290 nan 0.000 0.513 70 V N 1.919 121.822 119.914 -0.018 0.000 2.789 70 V HA 0.972 5.090 4.120 -0.004 0.000 0.311 70 V C 0.529 176.427 176.094 -0.327 0.000 1.073 70 V CA 0.718 62.997 62.300 -0.035 0.000 0.921 70 V CB 1.912 33.798 31.823 0.105 0.000 1.009 70 V HN 1.355 nan 8.190 nan 0.000 0.426 71 G N 3.676 112.282 108.800 -0.323 0.000 2.364 71 G HA2 0.361 4.318 3.960 -0.004 0.000 0.286 71 G HA3 0.361 4.318 3.960 -0.004 0.000 0.286 71 G C -2.074 172.655 174.900 -0.285 0.000 1.241 71 G CA -0.541 44.142 45.100 -0.694 0.000 0.887 71 G HN 0.459 nan 8.290 nan 0.000 0.484 72 Y N -0.374 119.910 120.300 -0.027 0.000 2.361 72 Y HA 0.536 5.084 4.550 -0.004 0.000 0.332 72 Y C 0.724 176.665 175.900 0.068 0.000 1.101 72 Y CA -0.798 57.360 58.100 0.097 0.000 1.137 72 Y CB 2.139 40.662 38.460 0.104 0.000 1.207 72 Y HN 0.237 nan 8.280 nan 0.000 0.463 73 V N 3.225 123.290 119.914 0.252 0.000 2.479 73 V HA 0.073 4.191 4.120 -0.004 0.000 0.281 73 V C 0.710 176.908 176.094 0.174 0.000 1.031 73 V CA 0.684 63.087 62.300 0.172 0.000 1.038 73 V CB 0.418 32.320 31.823 0.132 0.000 0.981 73 V HN 1.078 nan 8.190 nan 0.000 0.478 74 A N 4.354 127.278 122.820 0.174 0.000 2.115 74 A HA 0.757 5.075 4.320 -0.004 0.000 0.211 74 A C 0.939 178.595 177.584 0.120 0.000 1.169 74 A CA 0.774 52.914 52.037 0.171 0.000 0.787 74 A CB 0.276 19.442 19.000 0.278 0.000 0.858 74 A HN 1.217 nan 8.150 nan 0.000 0.474 75 A N -1.064 121.820 122.820 0.106 0.000 2.566 75 A HA 0.579 4.896 4.320 -0.004 0.000 0.297 75 A C -1.384 176.241 177.584 0.068 0.000 1.059 75 A CA -0.320 51.761 52.037 0.072 0.000 0.691 75 A CB 0.999 20.032 19.000 0.055 0.000 1.282 75 A HN 0.445 nan 8.150 nan 0.000 0.401 76 V N 1.524 121.469 119.914 0.053 0.000 2.495 76 V HA 0.718 4.835 4.120 -0.004 0.000 0.298 76 V C 1.024 177.142 176.094 0.040 0.000 1.031 76 V CA 0.036 62.366 62.300 0.049 0.000 0.871 76 V CB 1.717 33.567 31.823 0.044 0.000 0.988 76 V HN 1.356 nan 8.190 nan 0.000 0.432 77 G N 2.444 111.269 108.800 0.042 0.000 2.580 77 G HA2 0.443 4.401 3.960 -0.004 0.000 0.278 77 G HA3 0.443 4.401 3.960 -0.004 0.000 0.278 77 G C 0.240 175.159 174.900 0.031 0.000 1.212 77 G CA -0.119 45.003 45.100 0.037 0.000 0.939 77 G HN 0.932 nan 8.290 nan 0.000 0.513 78 S N -1.072 114.645 115.700 0.027 0.000 2.549 78 S HA 0.451 4.918 4.470 -0.004 0.000 0.279 78 S C 1.286 175.901 174.600 0.024 0.000 1.321 78 S CA 0.395 58.609 58.200 0.024 0.000 1.054 78 S CB 1.084 64.296 63.200 0.021 0.000 0.899 78 S HN 2.361 nan 8.310 nan 0.000 0.497 79 G N 1.123 109.936 108.800 0.022 0.000 2.176 79 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.253 79 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.253 79 G C -0.002 174.911 174.900 0.021 0.000 0.979 79 G CA -0.098 45.015 45.100 0.021 0.000 0.641 79 G HN 1.121 nan 8.290 nan 0.000 0.530 80 V N 0.814 120.742 119.914 0.023 0.000 2.530 80 V HA 0.612 4.729 4.120 -0.004 0.000 0.282 80 V C 1.262 177.366 176.094 0.018 0.000 1.048 80 V CA 1.257 63.570 62.300 0.023 0.000 0.997 80 V CB 1.406 33.246 31.823 0.029 0.000 0.987 80 V HN 0.449 nan 8.190 nan 0.000 0.477 81 T N 3.533 118.094 114.554 0.012 0.000 3.010 81 T HA 0.063 4.410 4.350 -0.004 0.000 0.252 81 T C 1.727 176.429 174.700 0.003 0.000 0.963 81 T CA 0.248 62.353 62.100 0.008 0.000 0.952 81 T CB 0.076 68.947 68.868 0.004 0.000 1.182 81 T HN 0.593 nan 8.240 nan 0.000 0.495 82 R N 1.070 121.568 120.500 -0.003 0.000 2.120 82 R HA 0.029 4.366 4.340 -0.004 0.000 0.234 82 R C 0.805 177.105 176.300 0.001 0.000 1.123 82 R CA 1.656 57.749 56.100 -0.011 0.000 0.975 82 R CB -0.030 30.252 30.300 -0.029 0.000 0.866 82 R HN 0.436 nan 8.270 nan 0.000 0.446 83 V N -2.343 117.579 119.914 0.013 0.000 3.160 83 V HA 0.576 4.694 4.120 -0.004 0.000 0.310 83 V C -1.505 174.610 176.094 0.034 0.000 1.181 83 V CA -1.178 61.138 62.300 0.027 0.000 1.047 83 V CB 2.103 33.948 31.823 0.036 0.000 1.068 83 V HN 0.259 nan 8.190 nan 0.000 0.441 84 K N -0.220 120.207 120.400 0.045 0.000 2.509 84 K HA 0.579 4.896 4.320 -0.004 0.000 0.266 84 K C -0.599 176.040 176.600 0.064 0.000 0.987 84 K CA -0.696 55.619 56.287 0.047 0.000 0.868 84 K CB 2.389 34.911 32.500 0.037 0.000 1.421 84 K HN 0.881 nan 8.250 nan 0.000 0.444 85 E N -0.042 120.194 120.200 0.061 0.000 2.568 85 E HA -0.007 4.340 4.350 -0.004 0.000 0.262 85 E C 0.608 177.257 176.600 0.082 0.000 0.961 85 E CA 1.967 58.410 56.400 0.072 0.000 0.945 85 E CB -0.083 29.648 29.700 0.053 0.000 0.924 85 E HN 0.836 nan 8.360 nan 0.000 0.467 86 G N 3.858 112.728 108.800 0.117 0.000 2.217 86 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.246 86 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.246 86 G C -0.192 174.856 174.900 0.247 0.000 0.990 86 G CA 0.157 45.343 45.100 0.142 0.000 0.627 86 G HN 0.658 nan 8.290 nan 0.000 0.522 87 D N 0.938 121.451 120.400 0.188 0.000 2.414 87 D HA 0.387 5.025 4.640 -0.004 0.000 0.242 87 D C 1.016 177.443 176.300 0.212 0.000 1.129 87 D CA 0.120 54.220 54.000 0.167 0.000 0.885 87 D CB 0.449 41.310 40.800 0.103 0.000 1.198 87 D HN 0.380 nan 8.370 nan 0.000 0.437 88 R N 1.050 121.643 120.500 0.156 0.000 2.216 88 R HA 0.477 4.814 4.340 -0.004 0.000 0.332 88 R C -0.441 175.919 176.300 0.099 0.000 1.056 88 R CA -0.384 55.782 56.100 0.111 0.000 0.901 88 R CB 1.027 31.299 30.300 -0.046 0.000 1.039 88 R HN 0.123 nan 8.270 nan 0.000 0.456 89 V N 1.621 121.608 119.914 0.122 0.000 3.114 89 V HA 0.785 4.903 4.120 -0.004 0.000 0.308 89 V C -0.525 175.625 176.094 0.094 0.000 1.168 89 V CA -0.595 61.760 62.300 0.093 0.000 1.015 89 V CB 2.541 34.412 31.823 0.080 0.000 1.050 89 V HN 0.866 nan 8.190 nan 0.000 0.433 90 G N 2.846 111.699 108.800 0.089 0.000 2.524 90 G HA2 0.690 4.647 3.960 -0.004 0.000 0.310 90 G HA3 0.690 4.647 3.960 -0.004 0.000 0.310 90 G C -1.727 173.237 174.900 0.106 0.000 1.279 90 G CA -0.580 44.579 45.100 0.097 0.000 0.974 90 G HN 0.528 nan 8.290 nan 0.000 0.484 91 I N 3.335 123.981 120.570 0.126 0.000 2.330 91 I HA 0.335 4.502 4.170 -0.004 0.000 0.286 91 I C -1.866 174.381 176.117 0.218 0.000 1.025 91 I CA -2.134 59.261 61.300 0.157 0.000 1.197 91 I CB 1.837 39.944 38.000 0.179 0.000 1.358 91 I HN 0.258 nan 8.210 nan 0.000 0.467 92 P HA -0.008 nan 4.420 nan 0.000 0.306 92 P C 0.787 178.318 177.300 0.386 0.000 1.309 92 P CA -0.478 62.809 63.100 0.311 0.000 0.759 92 P CB 1.120 32.974 31.700 0.255 0.000 1.314 93 W N 0.530 121.952 121.300 0.203 0.000 2.335 93 W HA -0.116 4.540 4.660 -0.006 0.000 0.311 93 W C 0.337 176.907 176.519 0.086 0.000 1.213 93 W CA 0.662 58.047 57.345 0.066 0.000 1.274 93 W CB -0.480 28.919 29.460 -0.102 0.000 1.148 93 W HN 0.057 nan 8.180 nan 0.000 0.498 94 L N 2.156 123.486 121.223 0.178 0.000 2.401 94 L HA -0.010 4.327 4.340 -0.004 0.000 0.283 94 L C 0.794 177.689 176.870 0.042 0.000 1.151 94 L CA 0.065 54.926 54.840 0.034 0.000 0.942 94 L CB -0.372 41.771 42.059 0.139 0.000 1.283 94 L HN 0.111 nan 8.230 nan 0.000 0.442 95 Y N 3.264 123.466 120.300 -0.163 0.000 2.200 95 Y HA -0.024 4.523 4.550 -0.005 0.000 0.290 95 Y C 1.146 176.919 175.900 -0.211 0.000 1.137 95 Y CA 1.559 59.590 58.100 -0.114 0.000 1.163 95 Y CB 0.362 38.736 38.460 -0.144 0.000 0.988 95 Y HN 0.609 nan 8.280 nan 0.000 0.518 96 T N -1.052 113.297 114.554 -0.341 0.000 2.739 96 T HA 0.694 5.041 4.350 -0.004 0.000 0.303 96 T C -2.052 172.180 174.700 -0.780 0.000 1.389 96 T CA -0.232 61.352 62.100 -0.859 0.000 1.001 96 T CB 1.043 69.732 68.868 -0.299 0.000 1.436 96 T HN 0.398 nan 8.240 nan 0.000 0.500 97 A N -0.065 122.253 122.820 -0.837 0.000 2.610 97 A HA 0.565 4.882 4.320 -0.004 0.000 0.291 97 A C 1.462 178.995 177.584 -0.084 0.000 1.086 97 A CA -0.077 51.781 52.037 -0.298 0.000 0.677 97 A CB 0.021 18.944 19.000 -0.129 0.000 1.278 97 A HN 1.625 nan 8.150 nan 0.000 0.414 98 C N -0.682 118.625 119.300 0.012 0.000 2.435 98 C HA 0.433 4.891 4.460 -0.004 0.000 0.279 98 C C 2.068 177.117 174.990 0.097 0.000 1.321 98 C CA 1.046 60.095 59.018 0.051 0.000 1.752 98 C CB -1.041 26.726 27.740 0.046 0.000 1.959 98 C HN 2.740 nan 8.230 nan 0.000 0.500 99 G N -0.091 108.789 108.800 0.134 0.000 2.179 99 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.260 99 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.260 99 G C 0.456 175.410 174.900 0.090 0.000 0.977 99 G CA 0.630 45.814 45.100 0.139 0.000 0.641 99 G HN 1.709 nan 8.290 nan 0.000 0.533 100 C N -0.877 118.467 119.300 0.073 0.000 3.489 100 C HA 0.701 5.159 4.460 -0.004 0.000 0.264 100 C C 1.429 176.439 174.990 0.035 0.000 2.026 100 C CA -0.745 58.302 59.018 0.049 0.000 1.705 100 C CB -1.426 26.337 27.740 0.039 0.000 3.389 100 C HN 1.298 nan 8.230 nan 0.000 0.459 101 C N -0.052 119.273 119.300 0.042 0.000 2.328 101 C HA 0.572 5.030 4.460 -0.004 0.000 0.378 101 C C 1.857 176.823 174.990 -0.039 0.000 1.249 101 C CA -0.062 58.960 59.018 0.007 0.000 2.204 101 C CB 0.632 28.395 27.740 0.037 0.000 2.218 101 C HN 0.622 nan 8.230 nan 0.000 0.564 102 E N 0.215 120.321 120.200 -0.157 0.000 2.086 102 E HA -0.279 4.069 4.350 -0.004 0.000 0.205 102 E C 2.019 178.501 176.600 -0.196 0.000 1.027 102 E CA 2.488 58.737 56.400 -0.251 0.000 0.830 102 E CB -0.324 29.081 29.700 -0.491 0.000 0.751 102 E HN 0.751 nan 8.360 nan 0.000 0.456 103 H N -0.328 118.798 119.070 0.093 0.000 2.326 103 H HA -0.061 4.490 4.556 -0.008 0.000 0.301 103 H C 2.499 177.941 175.328 0.190 0.000 1.081 103 H CA 1.121 57.269 56.048 0.166 0.000 1.334 103 H CB -0.811 29.044 29.762 0.155 0.000 1.385 103 H HN 0.279 nan 8.280 nan 0.000 0.504 104 C N 0.993 120.433 119.300 0.234 0.000 2.425 104 C HA -0.080 4.377 4.460 -0.004 0.000 0.277 104 C C 2.998 178.065 174.990 0.129 0.000 1.280 104 C CA 0.536 59.662 59.018 0.180 0.000 1.744 104 C CB -1.112 26.719 27.740 0.152 0.000 1.989 104 C HN 0.397 nan 8.230 nan 0.000 0.491 105 L N 0.542 121.823 121.223 0.097 0.000 2.478 105 L HA -0.019 4.318 4.340 -0.004 0.000 0.223 105 L C 2.070 178.989 176.870 0.082 0.000 1.140 105 L CA 1.492 56.373 54.840 0.069 0.000 0.842 105 L CB -0.565 41.518 42.059 0.040 0.000 0.953 105 L HN 0.508 nan 8.230 nan 0.000 0.452 106 T N -4.140 110.493 114.554 0.132 0.000 3.215 106 T HA 0.365 4.712 4.350 -0.004 0.000 0.271 106 T C 1.201 176.025 174.700 0.206 0.000 1.012 106 T CA 0.225 62.428 62.100 0.173 0.000 0.899 106 T CB 0.646 69.640 68.868 0.209 0.000 1.089 106 T HN 0.348 nan 8.240 nan 0.000 0.552 107 G N 0.840 109.705 108.800 0.109 0.000 2.143 107 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.248 107 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.248 107 G C -0.112 174.651 174.900 -0.228 0.000 0.991 107 G CA -0.146 44.927 45.100 -0.045 0.000 0.689 107 G HN 0.616 nan 8.290 nan 0.000 0.522 108 W N 1.017 122.371 121.300 0.089 0.000 1.658 108 W HA 0.390 5.032 4.660 -0.031 0.000 0.325 108 W C 1.514 178.105 176.519 0.120 0.000 0.833 108 W CA 0.003 57.407 57.345 0.097 0.000 2.665 108 W CB 0.337 29.870 29.460 0.121 0.000 1.615 108 W HN 0.387 nan 8.180 nan 0.000 0.589 109 E N -1.495 118.837 120.200 0.220 0.000 2.331 109 E HA -0.179 4.169 4.350 -0.004 0.000 0.199 109 E C 1.392 178.104 176.600 0.188 0.000 1.008 109 E CA 1.406 57.938 56.400 0.220 0.000 0.843 109 E CB -0.394 29.447 29.700 0.236 0.000 0.761 109 E HN 0.091 nan 8.360 nan 0.000 0.507 110 T N 1.290 115.956 114.554 0.188 0.000 2.881 110 T HA -0.027 4.320 4.350 -0.004 0.000 0.270 110 T C 1.579 176.366 174.700 0.146 0.000 1.068 110 T CA 0.878 63.082 62.100 0.173 0.000 1.131 110 T CB -0.094 68.876 68.868 0.171 0.000 0.871 110 T HN 0.209 nan 8.240 nan 0.000 0.479 111 L N 0.275 121.578 121.223 0.133 0.000 2.628 111 L HA 0.308 4.645 4.340 -0.004 0.000 0.229 111 L C 1.073 177.861 176.870 -0.136 0.000 1.137 111 L CA -0.625 54.160 54.840 -0.093 0.000 0.909 111 L CB -0.096 41.747 42.059 -0.361 0.000 1.137 111 L HN 0.231 nan 8.230 nan 0.000 0.470 112 C N 1.461 120.791 119.300 0.051 0.000 2.633 112 C HA -0.018 4.440 4.460 -0.004 0.000 0.415 112 C C 1.839 176.854 174.990 0.042 0.000 1.393 112 C CA -0.098 58.982 59.018 0.103 0.000 1.700 112 C CB 0.051 27.849 27.740 0.098 0.000 2.541 112 C HN 0.547 nan 8.230 nan 0.000 0.603 113 E N 2.166 122.406 120.200 0.067 0.000 2.427 113 E HA -0.060 4.287 4.350 -0.004 0.000 0.196 113 E C 1.479 178.088 176.600 0.014 0.000 1.028 113 E CA 0.704 57.122 56.400 0.031 0.000 0.864 113 E CB 0.146 29.875 29.700 0.048 0.000 0.813 113 E HN 0.754 nan 8.360 nan 0.000 0.514 114 S N 1.216 116.926 115.700 0.016 0.000 2.582 114 S HA 0.011 4.478 4.470 -0.004 0.000 0.234 114 S C 0.335 174.914 174.600 -0.035 0.000 0.961 114 S CA -0.288 57.910 58.200 -0.003 0.000 0.953 114 S CB -0.035 63.171 63.200 0.009 0.000 0.800 114 S HN 0.291 nan 8.310 nan 0.000 0.471 115 Q N 0.690 120.459 119.800 -0.052 0.000 2.396 115 Q HA 0.450 4.787 4.340 -0.004 0.000 0.221 115 Q C -0.523 175.408 176.000 -0.114 0.000 1.025 115 Q CA -0.541 55.202 55.803 -0.100 0.000 0.946 115 Q CB 0.501 29.177 28.738 -0.103 0.000 1.224 115 Q HN -0.006 nan 8.270 nan 0.000 0.539 116 Q N 0.686 120.407 119.800 -0.132 0.000 2.387 116 Q HA 0.444 4.781 4.340 -0.004 0.000 0.273 116 Q C -1.390 174.438 176.000 -0.288 0.000 1.089 116 Q CA -0.737 54.963 55.803 -0.172 0.000 0.824 116 Q CB 2.229 30.887 28.738 -0.133 0.000 1.367 116 Q HN 0.739 nan 8.270 nan 0.000 0.443 117 N N -0.249 118.181 118.700 -0.450 0.000 2.399 117 N HA 0.330 5.068 4.740 -0.004 0.000 0.280 117 N C -1.219 174.000 175.510 -0.486 0.000 1.008 117 N CA -0.351 52.212 53.050 -0.811 0.000 0.894 117 N CB 1.523 39.021 38.487 -1.649 0.000 1.273 117 N HN 0.254 nan 8.380 nan 0.000 0.486 118 T N 1.206 115.621 114.554 -0.233 0.000 2.867 118 T HA 0.258 4.606 4.350 -0.004 0.000 0.297 118 T C 1.382 176.185 174.700 0.172 0.000 0.989 118 T CA 0.783 62.909 62.100 0.042 0.000 1.159 118 T CB 0.339 69.368 68.868 0.269 0.000 0.928 118 T HN 0.842 nan 8.240 nan 0.000 0.538 119 G N 1.722 110.625 108.800 0.172 0.000 2.176 119 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.252 119 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.252 119 G C 0.044 175.150 174.900 0.344 0.000 1.024 119 G CA 0.777 46.057 45.100 0.301 0.000 0.755 119 G HN 0.832 nan 8.290 nan 0.000 0.507 120 Y N -0.892 119.357 120.300 -0.084 0.000 3.315 120 Y HA 0.220 4.768 4.550 -0.002 0.000 0.189 120 Y C 2.246 177.912 175.900 -0.390 0.000 0.984 120 Y CA 1.375 59.288 58.100 -0.312 0.000 1.679 120 Y CB -0.148 38.210 38.460 -0.169 0.000 1.450 120 Y HN 0.566 nan 8.280 nan 0.000 0.351 121 S N -0.602 115.043 115.700 -0.091 0.000 2.523 121 S HA 0.427 4.894 4.470 -0.004 0.000 0.217 121 S C -0.295 174.201 174.600 -0.173 0.000 0.996 121 S CA 0.043 58.166 58.200 -0.128 0.000 0.921 121 S CB 0.584 63.727 63.200 -0.095 0.000 0.829 121 S HN -0.016 nan 8.310 nan 0.000 0.495 122 V N 2.216 122.010 119.914 -0.200 0.000 3.049 122 V HA 0.415 4.532 4.120 -0.004 0.000 0.309 122 V C -1.130 174.898 176.094 -0.109 0.000 1.148 122 V CA -1.216 60.937 62.300 -0.246 0.000 0.990 122 V CB 2.116 33.590 31.823 -0.582 0.000 1.039 122 V HN 0.282 nan 8.190 nan 0.000 0.430 123 N N 1.765 120.437 118.700 -0.046 0.000 2.479 123 N HA 0.368 5.105 4.740 -0.004 0.000 0.257 123 N C 0.263 175.815 175.510 0.070 0.000 1.232 123 N CA 0.637 53.721 53.050 0.056 0.000 0.920 123 N CB 1.608 40.131 38.487 0.060 0.000 1.105 123 N HN 0.953 nan 8.380 nan 0.000 0.444 124 G N -0.439 108.429 108.800 0.113 0.000 3.122 124 G HA2 0.431 4.389 3.960 -0.004 0.000 0.180 124 G HA3 0.431 4.389 3.960 -0.004 0.000 0.180 124 G C 0.759 175.737 174.900 0.131 0.000 1.279 124 G CA -0.233 44.946 45.100 0.132 0.000 0.987 124 G HN 0.465 nan 8.290 nan 0.000 0.589 125 G N -1.433 107.453 108.800 0.143 0.000 2.848 125 G HA2 0.036 3.993 3.960 -0.004 0.000 0.208 125 G HA3 0.036 3.993 3.960 -0.004 0.000 0.208 125 G C 0.263 175.319 174.900 0.261 0.000 1.152 125 G CA -0.175 45.026 45.100 0.167 0.000 0.789 125 G HN 0.465 nan 8.290 nan 0.000 0.531 126 Y N 1.123 121.443 120.300 0.034 0.000 3.040 126 Y HA 0.437 4.985 4.550 -0.004 0.000 0.392 126 Y C 0.992 176.894 175.900 0.003 0.000 1.105 126 Y CA -0.516 57.587 58.100 0.005 0.000 1.950 126 Y CB -0.163 38.292 38.460 -0.008 0.000 2.014 126 Y HN 0.295 nan 8.280 nan 0.000 0.433 127 A N -0.148 122.757 122.820 0.142 0.000 2.564 127 A HA 0.328 4.645 4.320 -0.004 0.000 0.291 127 A C 0.207 177.813 177.584 0.037 0.000 1.102 127 A CA -0.818 51.274 52.037 0.091 0.000 0.660 127 A CB 1.012 20.081 19.000 0.114 0.000 1.283 127 A HN 0.408 nan 8.150 nan 0.000 0.430 128 E N -1.010 119.215 120.200 0.042 0.000 2.216 128 E HA 0.060 4.408 4.350 -0.004 0.000 0.192 128 E C -0.827 175.577 176.600 -0.328 0.000 0.988 128 E CA 1.165 57.509 56.400 -0.093 0.000 0.834 128 E CB 0.072 29.782 29.700 0.016 0.000 0.772 128 E HN 0.514 nan 8.360 nan 0.000 0.479 129 Y N -0.790 119.532 120.300 0.037 0.000 2.553 129 Y HA 0.438 4.986 4.550 -0.004 0.000 0.347 129 Y C -0.488 175.449 175.900 0.061 0.000 1.019 129 Y CA -1.101 57.026 58.100 0.045 0.000 1.032 129 Y CB 2.008 40.494 38.460 0.043 0.000 1.284 129 Y HN -0.359 nan 8.280 nan 0.000 0.466 130 V N 3.415 123.459 119.914 0.217 0.000 2.808 130 V HA 0.387 4.504 4.120 -0.004 0.000 0.308 130 V C -0.554 175.656 176.094 0.193 0.000 1.099 130 V CA -1.031 61.378 62.300 0.182 0.000 0.920 130 V CB 2.224 34.142 31.823 0.157 0.000 1.014 130 V HN 0.618 nan 8.190 nan 0.000 0.425 131 L N 3.364 124.703 121.223 0.193 0.000 2.418 131 L HA 0.827 5.164 4.340 -0.004 0.000 0.265 131 L C 0.379 177.430 176.870 0.301 0.000 1.143 131 L CA 0.088 55.052 54.840 0.207 0.000 0.809 131 L CB 1.515 43.684 42.059 0.184 0.000 1.124 131 L HN 0.906 nan 8.230 nan 0.000 0.456 132 A N 1.592 124.545 122.820 0.221 0.000 2.610 132 A HA 0.413 4.731 4.320 -0.004 0.000 0.291 132 A C -1.703 175.826 177.584 -0.091 0.000 1.086 132 A CA -0.624 51.460 52.037 0.077 0.000 0.677 132 A CB 1.647 20.676 19.000 0.050 0.000 1.278 132 A HN 0.585 nan 8.150 nan 0.000 0.414 133 D N 1.198 121.350 120.400 -0.412 0.000 2.313 133 D HA 0.443 5.080 4.640 -0.004 0.000 0.239 133 D C -1.748 174.510 176.300 -0.070 0.000 1.142 133 D CA -1.828 52.049 54.000 -0.205 0.000 0.847 133 D CB 1.488 42.118 40.800 -0.283 0.000 1.082 133 D HN 0.064 nan 8.370 nan 0.000 0.480 134 P HA -0.120 nan 4.420 nan 0.000 0.217 134 P C 0.766 178.052 177.300 -0.024 0.000 1.148 134 P CA 0.806 63.905 63.100 -0.001 0.000 0.828 134 P CB 0.302 32.008 31.700 0.010 0.000 0.783 135 N N -2.082 116.606 118.700 -0.019 0.000 2.512 135 N HA -0.095 4.643 4.740 -0.004 0.000 0.183 135 N C 0.661 175.884 175.510 -0.478 0.000 1.073 135 N CA 1.042 53.980 53.050 -0.187 0.000 0.911 135 N CB -0.288 38.102 38.487 -0.161 0.000 0.964 135 N HN 0.359 nan 8.380 nan 0.000 0.447 136 Y N -0.918 119.333 120.300 -0.082 0.000 2.527 136 Y HA 0.298 4.845 4.550 -0.006 0.000 0.247 136 Y C 0.639 176.511 175.900 -0.047 0.000 1.138 136 Y CA -0.466 57.594 58.100 -0.066 0.000 1.228 136 Y CB 0.408 38.810 38.460 -0.098 0.000 1.252 136 Y HN -0.267 nan 8.280 nan 0.000 0.531 137 V N 1.085 121.024 119.914 0.041 0.000 2.811 137 V HA 0.488 4.605 4.120 -0.004 0.000 0.302 137 V C 0.732 176.850 176.094 0.040 0.000 1.063 137 V CA -0.123 62.203 62.300 0.044 0.000 1.088 137 V CB 0.849 32.689 31.823 0.028 0.000 0.982 137 V HN 0.352 nan 8.190 nan 0.000 0.485 138 G N 5.492 114.330 108.800 0.062 0.000 2.353 138 G HA2 0.499 4.457 3.960 -0.004 0.000 0.284 138 G HA3 0.499 4.457 3.960 -0.004 0.000 0.284 138 G C -0.776 174.150 174.900 0.044 0.000 1.172 138 G CA -0.560 44.573 45.100 0.054 0.000 0.854 138 G HN 0.581 nan 8.290 nan 0.000 0.485 139 I N 2.627 123.213 120.570 0.026 0.000 2.291 139 I HA 0.157 4.324 4.170 -0.004 0.000 0.292 139 I C 0.625 176.752 176.117 0.016 0.000 1.064 139 I CA -0.157 61.155 61.300 0.020 0.000 1.269 139 I CB 1.017 39.020 38.000 0.006 0.000 1.418 139 I HN 0.243 nan 8.210 nan 0.000 0.485 140 L N 8.598 129.831 121.223 0.017 0.000 2.426 140 L HA 0.303 4.640 4.340 -0.004 0.000 0.271 140 L C -1.787 175.063 176.870 -0.034 0.000 1.169 140 L CA -1.732 53.105 54.840 -0.004 0.000 0.836 140 L CB -0.135 41.916 42.059 -0.012 0.000 1.112 140 L HN 0.384 nan 8.230 nan 0.000 0.465 141 P HA 0.104 nan 4.420 nan 0.000 0.271 141 P C -0.316 176.935 177.300 -0.081 0.000 1.216 141 P CA -0.360 62.708 63.100 -0.053 0.000 0.771 141 P CB 0.955 32.626 31.700 -0.048 0.000 0.864 142 K N 1.960 122.317 120.400 -0.073 0.000 2.211 142 K HA -0.106 4.212 4.320 -0.004 0.000 0.203 142 K C 1.471 178.012 176.600 -0.099 0.000 1.050 142 K CA 1.242 57.477 56.287 -0.087 0.000 0.945 142 K CB -0.174 32.293 32.500 -0.055 0.000 0.732 142 K HN 0.546 nan 8.250 nan 0.000 0.451 143 N N 0.387 119.037 118.700 -0.082 0.000 2.398 143 N HA -0.034 4.704 4.740 -0.004 0.000 0.188 143 N C -0.090 175.369 175.510 -0.084 0.000 1.122 143 N CA 0.187 53.191 53.050 -0.076 0.000 0.866 143 N CB 0.267 38.718 38.487 -0.059 0.000 0.970 143 N HN -0.150 nan 8.380 nan 0.000 0.462 144 V N 1.191 121.043 119.914 -0.103 0.000 2.459 144 V HA 0.232 4.350 4.120 -0.004 0.000 0.295 144 V C 0.207 176.210 176.094 -0.152 0.000 1.029 144 V CA -1.004 61.238 62.300 -0.097 0.000 0.874 144 V CB 1.946 33.729 31.823 -0.068 0.000 0.985 144 V HN 0.094 nan 8.190 nan 0.000 0.438 145 E N 2.881 123.008 120.200 -0.121 0.000 2.383 145 E HA 0.204 4.551 4.350 -0.004 0.000 0.264 145 E C 0.386 176.936 176.600 -0.083 0.000 1.050 145 E CA -0.115 56.196 56.400 -0.149 0.000 0.896 145 E CB 0.849 30.515 29.700 -0.057 0.000 0.982 145 E HN 0.570 nan 8.360 nan 0.000 0.424 146 F N 1.460 121.378 119.950 -0.054 0.000 2.045 146 F HA -0.365 4.159 4.527 -0.005 0.000 0.297 146 F C 2.465 178.245 175.800 -0.033 0.000 1.114 146 F CA 1.534 59.495 58.000 -0.065 0.000 1.207 146 F CB -0.362 38.581 39.000 -0.096 0.000 0.964 146 F HN 0.608 nan 8.300 nan 0.000 0.486 147 A N -0.783 122.152 122.820 0.193 0.000 1.940 147 A HA -0.263 4.054 4.320 -0.004 0.000 0.219 147 A C 2.061 179.688 177.584 0.072 0.000 1.176 147 A CA 2.038 54.136 52.037 0.101 0.000 0.631 147 A CB -0.830 18.211 19.000 0.068 0.000 0.814 147 A HN 0.534 nan 8.150 nan 0.000 0.446 148 E N -0.112 120.121 120.200 0.055 0.000 2.107 148 E HA -0.095 4.253 4.350 -0.004 0.000 0.191 148 E C 1.742 178.371 176.600 0.049 0.000 0.982 148 E CA 1.203 57.624 56.400 0.036 0.000 0.809 148 E CB -0.163 29.542 29.700 0.008 0.000 0.756 148 E HN 0.779 nan 8.360 nan 0.000 0.459 149 I N -1.097 119.505 120.570 0.053 0.000 3.419 149 I HA 0.120 4.288 4.170 -0.004 0.000 0.286 149 I C 2.349 178.522 176.117 0.093 0.000 1.268 149 I CA 0.376 61.713 61.300 0.063 0.000 1.414 149 I CB -0.282 37.743 38.000 0.042 0.000 1.074 149 I HN -0.008 nan 8.210 nan 0.000 0.457 150 A N 2.894 125.777 122.820 0.106 0.000 1.869 150 A HA -0.144 4.174 4.320 -0.004 0.000 0.218 150 A C 0.237 177.886 177.584 0.110 0.000 1.203 150 A CA 2.097 54.199 52.037 0.108 0.000 0.638 150 A CB -2.065 16.991 19.000 0.094 0.000 0.831 150 A HN 0.337 nan 8.150 nan 0.000 0.450 151 P HA -0.122 nan 4.420 nan 0.000 0.219 151 P C 0.944 178.321 177.300 0.128 0.000 1.146 151 P CA 0.842 64.019 63.100 0.129 0.000 0.808 151 P CB -0.123 31.668 31.700 0.151 0.000 0.779 152 I N -1.388 119.255 120.570 0.122 0.000 2.614 152 I HA -0.146 4.021 4.170 -0.004 0.000 0.258 152 I C 2.029 178.216 176.117 0.117 0.000 1.189 152 I CA 1.019 62.394 61.300 0.125 0.000 1.462 152 I CB -1.020 37.057 38.000 0.128 0.000 1.092 152 I HN -0.067 nan 8.210 nan 0.000 0.442 153 L N -1.152 120.148 121.223 0.128 0.000 2.353 153 L HA -0.243 4.094 4.340 -0.004 0.000 0.220 153 L C 2.065 179.047 176.870 0.185 0.000 1.133 153 L CA 1.491 56.421 54.840 0.150 0.000 0.798 153 L CB -0.881 41.273 42.059 0.158 0.000 0.922 153 L HN 0.484 nan 8.230 nan 0.000 0.445 154 C N -2.721 116.684 119.300 0.176 0.000 3.071 154 C HA 0.329 4.787 4.460 -0.004 0.000 0.408 154 C C 2.805 177.868 174.990 0.122 0.000 1.708 154 C CA 0.479 59.615 59.018 0.197 0.000 2.195 154 C CB -0.391 27.545 27.740 0.326 0.000 2.436 154 C HN 0.407 nan 8.230 nan 0.000 0.572 155 A N 0.987 123.882 122.820 0.125 0.000 1.883 155 A HA 0.061 4.379 4.320 -0.004 0.000 0.217 155 A C 2.216 179.819 177.584 0.032 0.000 1.186 155 A CA 2.767 54.860 52.037 0.094 0.000 0.624 155 A CB -1.503 17.576 19.000 0.133 0.000 0.822 155 A HN 0.862 nan 8.150 nan 0.000 0.444 156 G N -0.458 108.369 108.800 0.045 0.000 2.434 156 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.214 156 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.214 156 G C 1.537 176.298 174.900 -0.233 0.000 1.202 156 G CA 1.625 46.707 45.100 -0.030 0.000 0.788 156 G HN 0.442 nan 8.290 nan 0.000 0.539 157 V N 0.939 120.811 119.914 -0.069 0.000 2.287 157 V HA -0.212 3.906 4.120 -0.004 0.000 0.248 157 V C 3.026 179.090 176.094 -0.050 0.000 1.053 157 V CA 2.442 64.726 62.300 -0.027 0.000 1.027 157 V CB -1.488 30.367 31.823 0.052 0.000 0.646 157 V HN 0.362 nan 8.190 nan 0.000 0.447 158 T N 0.160 114.688 114.554 -0.042 0.000 2.607 158 T HA -0.211 4.137 4.350 -0.004 0.000 0.267 158 T C 1.987 176.623 174.700 -0.107 0.000 1.049 158 T CA 1.957 64.023 62.100 -0.057 0.000 1.162 158 T CB -0.463 68.384 68.868 -0.034 0.000 0.863 158 T HN 0.242 nan 8.240 nan 0.000 0.424 159 V N 0.420 120.258 119.914 -0.127 0.000 2.392 159 V HA -0.169 3.948 4.120 -0.004 0.000 0.249 159 V C 2.076 178.034 176.094 -0.227 0.000 1.059 159 V CA 1.735 63.945 62.300 -0.149 0.000 1.051 159 V CB -0.609 31.145 31.823 -0.115 0.000 0.658 159 V HN 0.560 nan 8.190 nan 0.000 0.455 160 Y N 1.639 121.613 120.300 -0.544 0.000 2.145 160 Y HA -0.243 4.310 4.550 0.005 0.000 0.286 160 Y C 2.466 178.181 175.900 -0.309 0.000 1.145 160 Y CA 2.404 60.132 58.100 -0.620 0.000 1.148 160 Y CB -0.387 37.516 38.460 -0.928 0.000 0.981 160 Y HN 0.212 nan 8.280 nan 0.000 0.507 161 K N 0.364 120.530 120.400 -0.390 0.000 2.148 161 K HA -0.016 4.302 4.320 -0.004 0.000 0.204 161 K C 2.271 178.714 176.600 -0.262 0.000 1.050 161 K CA 1.619 57.681 56.287 -0.374 0.000 0.942 161 K CB -1.065 31.317 32.500 -0.196 0.000 0.724 161 K HN 0.412 nan 8.250 nan 0.000 0.446 162 G N 0.695 109.377 108.800 -0.198 0.000 2.402 162 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.216 162 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.216 162 G C 1.502 176.314 174.900 -0.147 0.000 1.162 162 G CA 0.848 45.863 45.100 -0.141 0.000 0.777 162 G HN 0.303 nan 8.290 nan 0.000 0.539 163 L N -0.225 120.891 121.223 -0.178 0.000 2.131 163 L HA -0.035 4.302 4.340 -0.004 0.000 0.210 163 L C 2.912 179.683 176.870 -0.165 0.000 1.092 163 L CA 1.101 55.855 54.840 -0.144 0.000 0.759 163 L CB -0.190 41.795 42.059 -0.123 0.000 0.903 163 L HN 0.180 nan 8.230 nan 0.000 0.435 164 K N -0.760 119.483 120.400 -0.261 0.000 2.103 164 K HA -0.129 4.188 4.320 -0.004 0.000 0.204 164 K C 2.139 178.663 176.600 -0.126 0.000 1.052 164 K CA 0.755 56.903 56.287 -0.232 0.000 0.945 164 K CB 0.039 32.322 32.500 -0.363 0.000 0.722 164 K HN 0.197 nan 8.250 nan 0.000 0.443 165 Q N 0.015 119.753 119.800 -0.103 0.000 2.364 165 Q HA -0.073 4.264 4.340 -0.004 0.000 0.207 165 Q C 1.852 177.828 176.000 -0.040 0.000 0.970 165 Q CA 1.134 56.916 55.803 -0.036 0.000 0.888 165 Q CB -0.035 28.697 28.738 -0.009 0.000 0.951 165 Q HN 0.245 nan 8.270 nan 0.000 0.469 166 T N 1.038 115.559 114.554 -0.056 0.000 2.857 166 T HA -0.078 4.270 4.350 -0.004 0.000 0.266 166 T C 0.616 175.298 174.700 -0.029 0.000 1.048 166 T CA 0.690 62.768 62.100 -0.037 0.000 1.139 166 T CB 0.055 68.901 68.868 -0.036 0.000 0.874 166 T HN 0.357 nan 8.240 nan 0.000 0.455 167 N N 0.028 118.703 118.700 -0.041 0.000 2.850 167 N HA -0.129 4.608 4.740 -0.004 0.000 0.249 167 N C -0.133 175.363 175.510 -0.024 0.000 1.060 167 N CA 0.737 53.764 53.050 -0.039 0.000 0.825 167 N CB -1.510 36.947 38.487 -0.050 0.000 1.132 167 N HN 0.545 nan 8.380 nan 0.000 0.564 168 A N 0.663 123.476 122.820 -0.013 0.000 2.450 168 A HA 0.504 4.822 4.320 -0.004 0.000 0.255 168 A C 0.739 178.299 177.584 -0.041 0.000 1.096 168 A CA 0.067 52.101 52.037 -0.004 0.000 0.778 168 A CB 0.465 19.483 19.000 0.030 0.000 1.031 168 A HN 0.276 nan 8.150 nan 0.000 0.494 169 R N 2.231 122.691 120.500 -0.068 0.000 2.674 169 R HA 0.485 4.823 4.340 -0.004 0.000 0.266 169 R C -2.698 173.541 176.300 -0.101 0.000 1.016 169 R CA -1.896 54.161 56.100 -0.071 0.000 1.062 169 R CB 0.252 30.513 30.300 -0.065 0.000 1.142 169 R HN 0.403 nan 8.270 nan 0.000 0.517 170 P HA -0.081 nan 4.420 nan 0.000 0.263 170 P C 0.453 177.667 177.300 -0.144 0.000 1.175 170 P CA 1.448 64.477 63.100 -0.118 0.000 0.761 170 P CB 0.487 32.138 31.700 -0.082 0.000 0.794 171 G N 1.266 109.938 108.800 -0.214 0.000 2.268 171 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.240 171 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.240 171 G C 0.269 175.103 174.900 -0.109 0.000 1.010 171 G CA -0.224 44.780 45.100 -0.160 0.000 0.618 171 G HN 0.566 nan 8.290 nan 0.000 0.516 172 Q N -1.120 118.561 119.800 -0.198 0.000 2.316 172 Q HA 0.531 4.869 4.340 -0.004 0.000 0.215 172 Q C -0.497 175.516 176.000 0.021 0.000 1.020 172 Q CA -0.587 55.062 55.803 -0.257 0.000 0.970 172 Q CB 0.786 29.230 28.738 -0.490 0.000 1.187 172 Q HN 0.386 nan 8.270 nan 0.000 0.546 173 W N 0.299 121.817 121.300 0.363 0.000 2.551 173 W HA 0.542 5.198 4.660 -0.007 0.000 0.330 173 W C -0.866 175.781 176.519 0.214 0.000 1.063 173 W CA -0.435 57.100 57.345 0.317 0.000 1.222 173 W CB 1.390 31.020 29.460 0.283 0.000 1.349 173 W HN 0.223 nan 8.180 nan 0.000 0.536 174 V N 3.335 123.491 119.914 0.404 0.000 2.638 174 V HA 0.829 4.946 4.120 -0.004 0.000 0.306 174 V C -0.882 175.355 176.094 0.239 0.000 1.052 174 V CA -0.886 61.556 62.300 0.237 0.000 0.885 174 V CB 1.386 33.280 31.823 0.118 0.000 0.999 174 V HN 0.593 nan 8.190 nan 0.000 0.424 175 A N 7.727 130.635 122.820 0.148 0.000 2.260 175 A HA 0.801 5.119 4.320 -0.004 0.000 0.314 175 A C -0.533 177.082 177.584 0.051 0.000 1.257 175 A CA -0.485 51.612 52.037 0.101 0.000 0.871 175 A CB 0.333 19.358 19.000 0.040 0.000 1.166 175 A HN 0.824 nan 8.150 nan 0.000 0.522 176 I N 2.535 123.138 120.570 0.056 0.000 2.330 176 I HA 0.238 4.405 4.170 -0.004 0.000 0.289 176 I C 0.504 176.631 176.117 0.017 0.000 1.001 176 I CA -0.214 61.101 61.300 0.025 0.000 1.193 176 I CB 1.818 39.842 38.000 0.041 0.000 1.345 176 I HN 0.563 nan 8.210 nan 0.000 0.461 177 S N 5.481 121.172 115.700 -0.015 0.000 2.422 177 S HA 0.704 5.171 4.470 -0.004 0.000 0.298 177 S C 0.106 174.707 174.600 0.003 0.000 1.118 177 S CA -0.075 58.119 58.200 -0.010 0.000 1.083 177 S CB 0.505 63.681 63.200 -0.039 0.000 0.971 177 S HN 1.049 nan 8.310 nan 0.000 0.478 178 G N 4.939 113.757 108.800 0.030 0.000 3.035 178 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.674 178 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.674 178 G C -0.559 174.378 174.900 0.061 0.000 1.159 178 G CA -0.648 44.479 45.100 0.045 0.000 1.098 178 G HN 0.694 nan 8.290 nan 0.000 0.473 179 I N 2.990 123.605 120.570 0.076 0.000 2.682 179 I HA 0.356 4.524 4.170 -0.004 0.000 0.302 179 I C 1.347 177.539 176.117 0.125 0.000 1.180 179 I CA 0.422 61.785 61.300 0.105 0.000 1.146 179 I CB -0.367 37.692 38.000 0.099 0.000 1.756 179 I HN 0.551 nan 8.210 nan 0.000 0.559 180 G N 1.239 110.120 108.800 0.135 0.000 3.227 180 G HA2 0.418 4.375 3.960 -0.004 0.000 0.171 180 G HA3 0.418 4.375 3.960 -0.004 0.000 0.171 180 G C 1.082 176.117 174.900 0.225 0.000 1.463 180 G CA 0.361 45.541 45.100 0.134 0.000 1.016 180 G HN 0.343 nan 8.290 nan 0.000 0.594 181 G N -0.231 108.693 108.800 0.208 0.000 2.433 181 G HA2 -0.089 3.868 3.960 -0.004 0.000 0.216 181 G HA3 -0.089 3.868 3.960 -0.004 0.000 0.216 181 G C 1.761 176.866 174.900 0.343 0.000 1.186 181 G CA 1.067 46.340 45.100 0.287 0.000 0.779 181 G HN 0.267 nan 8.290 nan 0.000 0.543 182 L N 1.228 122.574 121.223 0.204 0.000 2.044 182 L HA 0.185 4.522 4.340 -0.004 0.000 0.205 182 L C 3.122 180.050 176.870 0.096 0.000 1.075 182 L CA 1.829 56.742 54.840 0.121 0.000 0.747 182 L CB -1.009 41.097 42.059 0.079 0.000 0.903 182 L HN 0.246 nan 8.230 nan 0.000 0.435 183 G N -1.050 107.825 108.800 0.125 0.000 2.418 183 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.217 183 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.217 183 G C 1.537 176.509 174.900 0.119 0.000 1.158 183 G CA 1.048 46.210 45.100 0.104 0.000 0.771 183 G HN 0.634 nan 8.290 nan 0.000 0.545 184 H N -0.244 118.866 119.070 0.067 0.000 2.457 184 H HA 0.096 4.650 4.556 -0.003 0.000 0.294 184 H C 2.251 177.622 175.328 0.071 0.000 1.064 184 H CA 1.257 57.344 56.048 0.064 0.000 1.330 184 H CB -0.655 29.145 29.762 0.063 0.000 1.395 184 H HN 0.195 nan 8.280 nan 0.000 0.541 185 V N 1.189 120.765 119.914 -0.563 0.000 2.788 185 V HA 0.055 4.173 4.120 -0.004 0.000 0.251 185 V C 2.820 178.923 176.094 0.015 0.000 1.068 185 V CA 1.128 63.205 62.300 -0.371 0.000 1.090 185 V CB -0.731 30.918 31.823 -0.289 0.000 0.710 185 V HN 0.641 nan 8.190 nan 0.000 0.467 186 A N -0.464 122.370 122.820 0.023 0.000 1.969 186 A HA -0.121 4.196 4.320 -0.004 0.000 0.218 186 A C 2.275 179.896 177.584 0.061 0.000 1.169 186 A CA 1.834 53.911 52.037 0.067 0.000 0.635 186 A CB -0.516 18.497 19.000 0.020 0.000 0.810 186 A HN 0.365 nan 8.150 nan 0.000 0.445 187 V N 0.120 120.054 119.914 0.032 0.000 2.392 187 V HA -0.331 3.786 4.120 -0.004 0.000 0.249 187 V C 2.620 178.712 176.094 -0.003 0.000 1.059 187 V CA 2.306 64.622 62.300 0.027 0.000 1.051 187 V CB -0.884 30.963 31.823 0.040 0.000 0.658 187 V HN 0.656 nan 8.190 nan 0.000 0.455 188 Q N -1.505 118.273 119.800 -0.037 0.000 2.083 188 Q HA -0.158 4.180 4.340 -0.004 0.000 0.198 188 Q C 2.219 178.121 176.000 -0.164 0.000 0.969 188 Q CA 1.753 57.489 55.803 -0.111 0.000 0.838 188 Q CB -0.232 28.397 28.738 -0.182 0.000 0.900 188 Q HN 0.679 nan 8.270 nan 0.000 0.436 189 Y N 0.605 120.817 120.300 -0.146 0.000 2.242 189 Y HA -0.204 4.343 4.550 -0.005 0.000 0.291 189 Y C 2.466 178.272 175.900 -0.156 0.000 1.137 189 Y CA 1.076 59.038 58.100 -0.231 0.000 1.181 189 Y CB -0.314 38.013 38.460 -0.221 0.000 0.989 189 Y HN 0.148 nan 8.280 nan 0.000 0.527 190 A N 0.217 123.067 122.820 0.049 0.000 1.902 190 A HA -0.189 4.128 4.320 -0.004 0.000 0.217 190 A C 2.248 179.807 177.584 -0.041 0.000 1.181 190 A CA 1.504 53.542 52.037 0.003 0.000 0.623 190 A CB -0.350 18.654 19.000 0.007 0.000 0.818 190 A HN 0.209 nan 8.150 nan 0.000 0.443 191 R N -0.264 120.205 120.500 -0.052 0.000 2.066 191 R HA -0.016 4.322 4.340 -0.004 0.000 0.232 191 R C 2.306 178.573 176.300 -0.055 0.000 1.131 191 R CA 1.424 57.479 56.100 -0.075 0.000 0.955 191 R CB -1.498 28.763 30.300 -0.065 0.000 0.851 191 R HN 0.509 nan 8.270 nan 0.000 0.432 192 A N 0.314 123.118 122.820 -0.027 0.000 2.178 192 A HA -0.051 4.266 4.320 -0.004 0.000 0.218 192 A C 1.805 179.459 177.584 0.118 0.000 1.157 192 A CA 1.050 53.123 52.037 0.060 0.000 0.689 192 A CB -0.359 18.718 19.000 0.128 0.000 0.787 192 A HN 0.222 nan 8.150 nan 0.000 0.465 193 M N -1.352 118.277 119.600 0.048 0.000 2.383 193 M HA 0.226 4.704 4.480 -0.004 0.000 0.247 193 M C 1.173 177.460 176.300 -0.022 0.000 1.117 193 M CA 0.684 56.018 55.300 0.056 0.000 0.995 193 M CB 0.490 33.115 32.600 0.043 0.000 1.480 193 M HN 0.541 nan 8.290 nan 0.000 0.485 194 G N 1.449 110.207 108.800 -0.070 0.000 2.143 194 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.248 194 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.248 194 G C -0.120 174.622 174.900 -0.264 0.000 0.991 194 G CA -0.098 44.912 45.100 -0.150 0.000 0.689 194 G HN 0.423 nan 8.290 nan 0.000 0.522 195 L N 0.530 121.609 121.223 -0.241 0.000 2.360 195 L HA 0.565 4.902 4.340 -0.004 0.000 0.271 195 L C 0.632 177.237 176.870 -0.442 0.000 1.057 195 L CA -1.356 53.303 54.840 -0.302 0.000 0.803 195 L CB 0.936 42.916 42.059 -0.132 0.000 1.207 195 L HN 0.072 nan 8.230 nan 0.000 0.445 196 H N 1.325 120.124 119.070 -0.452 0.000 2.580 196 H HA 0.341 4.895 4.556 -0.004 0.000 0.322 196 H C -0.690 174.370 175.328 -0.447 0.000 1.082 196 H CA -0.311 55.253 56.048 -0.806 0.000 1.383 196 H CB 1.903 30.477 29.762 -1.981 0.000 1.450 196 H HN 0.172 nan 8.280 nan 0.000 0.505 197 V N 2.379 122.241 119.914 -0.086 0.000 2.417 197 V HA 0.463 4.581 4.120 -0.004 0.000 0.291 197 V C 0.194 176.530 176.094 0.404 0.000 1.024 197 V CA -0.888 61.518 62.300 0.178 0.000 0.861 197 V CB 1.426 33.301 31.823 0.087 0.000 0.985 197 V HN 0.885 nan 8.190 nan 0.000 0.436 198 A N 4.086 127.166 122.820 0.434 0.000 2.273 198 A HA 0.878 5.195 4.320 -0.004 0.000 0.315 198 A C 0.078 177.760 177.584 0.163 0.000 1.256 198 A CA -0.347 51.871 52.037 0.302 0.000 0.851 198 A CB 0.913 20.026 19.000 0.189 0.000 1.172 198 A HN 1.223 nan 8.150 nan 0.000 0.508 199 A N 2.726 125.621 122.820 0.125 0.000 2.305 199 A HA 0.767 5.085 4.320 -0.004 0.000 0.322 199 A C -0.677 176.944 177.584 0.062 0.000 1.187 199 A CA -0.328 51.762 52.037 0.087 0.000 0.825 199 A CB 0.217 19.270 19.000 0.087 0.000 1.164 199 A HN 0.713 nan 8.150 nan 0.000 0.498 200 I N 2.156 122.755 120.570 0.048 0.000 2.466 200 I HA 0.501 4.668 4.170 -0.004 0.000 0.289 200 I C -0.167 175.973 176.117 0.039 0.000 1.026 200 I CA 0.030 61.352 61.300 0.036 0.000 1.078 200 I CB 1.998 40.011 38.000 0.022 0.000 1.249 200 I HN 0.732 nan 8.210 nan 0.000 0.429 201 D N 3.728 124.152 120.400 0.039 0.000 2.921 201 D HA 0.474 5.112 4.640 -0.004 0.000 0.329 201 D C -0.342 175.980 176.300 0.037 0.000 1.293 201 D CA -0.349 53.676 54.000 0.042 0.000 0.964 201 D CB 2.005 42.834 40.800 0.048 0.000 1.435 201 D HN 0.464 nan 8.370 nan 0.000 0.548 202 I N -1.516 119.076 120.570 0.038 0.000 4.050 202 I HA 0.463 4.631 4.170 -0.004 0.000 0.327 202 I C -0.342 175.793 176.117 0.030 0.000 1.473 202 I CA -0.292 61.028 61.300 0.033 0.000 1.124 202 I CB 0.738 38.759 38.000 0.036 0.000 1.129 202 I HN -0.061 nan 8.210 nan 0.000 0.428 203 D N 0.865 121.284 120.400 0.031 0.000 2.936 203 D HA 0.172 4.810 4.640 -0.004 0.000 0.238 203 D C 0.258 176.575 176.300 0.028 0.000 1.248 203 D CA -0.291 53.725 54.000 0.028 0.000 0.903 203 D CB 2.029 42.845 40.800 0.027 0.000 1.544 203 D HN -0.061 nan 8.370 nan 0.000 0.543 204 D N 2.374 122.789 120.400 0.025 0.000 2.182 204 D HA -0.110 4.527 4.640 -0.004 0.000 0.201 204 D C 1.721 178.037 176.300 0.027 0.000 0.986 204 D CA 1.283 55.298 54.000 0.026 0.000 0.847 204 D CB 0.082 40.895 40.800 0.021 0.000 0.942 204 D HN 0.534 nan 8.370 nan 0.000 0.467 205 A N 0.832 123.667 122.820 0.024 0.000 1.930 205 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 205 A C 2.069 179.672 177.584 0.032 0.000 1.175 205 A CA 1.270 53.322 52.037 0.025 0.000 0.627 205 A CB -0.261 18.749 19.000 0.017 0.000 0.815 205 A HN 0.139 nan 8.150 nan 0.000 0.443 206 K N -0.647 119.774 120.400 0.035 0.000 2.155 206 K HA 0.061 4.379 4.320 -0.004 0.000 0.203 206 K C 1.513 178.146 176.600 0.054 0.000 1.052 206 K CA 0.603 56.917 56.287 0.044 0.000 0.948 206 K CB -0.102 32.425 32.500 0.046 0.000 0.728 206 K HN 0.266 nan 8.250 nan 0.000 0.448 207 L N 0.951 122.203 121.223 0.048 0.000 2.179 207 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 207 L C 2.252 179.154 176.870 0.052 0.000 1.096 207 L CA 1.612 56.483 54.840 0.052 0.000 0.779 207 L CB -0.793 41.293 42.059 0.045 0.000 0.922 207 L HN 0.168 nan 8.230 nan 0.000 0.443 208 E N 0.376 120.603 120.200 0.046 0.000 2.150 208 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 208 E C 2.095 178.726 176.600 0.050 0.000 0.985 208 E CA 0.856 57.282 56.400 0.044 0.000 0.814 208 E CB -0.236 29.486 29.700 0.036 0.000 0.752 208 E HN 0.254 nan 8.360 nan 0.000 0.466 209 L N 0.127 121.383 121.223 0.056 0.000 2.056 209 L HA 0.049 4.387 4.340 -0.004 0.000 0.207 209 L C 2.184 179.103 176.870 0.080 0.000 1.078 209 L CA 2.110 56.990 54.840 0.067 0.000 0.749 209 L CB -0.958 41.142 42.059 0.070 0.000 0.901 209 L HN 0.154 nan 8.230 nan 0.000 0.433 210 A N -0.218 122.652 122.820 0.082 0.000 1.877 210 A HA -0.269 4.049 4.320 -0.004 0.000 0.216 210 A C 2.527 180.154 177.584 0.071 0.000 1.186 210 A CA 1.903 53.990 52.037 0.085 0.000 0.620 210 A CB -0.692 18.358 19.000 0.084 0.000 0.822 210 A HN 0.525 nan 8.150 nan 0.000 0.443 211 R N -0.094 120.445 120.500 0.065 0.000 2.083 211 R HA -0.160 4.177 4.340 -0.004 0.000 0.237 211 R C 2.114 178.444 176.300 0.050 0.000 1.137 211 R CA 2.003 58.139 56.100 0.059 0.000 0.951 211 R CB -0.287 30.046 30.300 0.054 0.000 0.851 211 R HN 0.498 nan 8.270 nan 0.000 0.434 212 K N 0.091 120.519 120.400 0.048 0.000 2.152 212 K HA -0.116 4.201 4.320 -0.004 0.000 0.206 212 K C 1.696 178.318 176.600 0.038 0.000 1.048 212 K CA 1.233 57.544 56.287 0.041 0.000 0.933 212 K CB -0.034 32.491 32.500 0.043 0.000 0.721 212 K HN 0.284 nan 8.250 nan 0.000 0.447 213 L N -0.742 120.509 121.223 0.046 0.000 2.591 213 L HA 0.110 4.447 4.340 -0.004 0.000 0.228 213 L C 1.048 177.930 176.870 0.021 0.000 1.133 213 L CA 0.304 55.166 54.840 0.036 0.000 0.880 213 L CB 0.384 42.476 42.059 0.055 0.000 1.033 213 L HN 0.457 nan 8.230 nan 0.000 0.450 214 G N -0.524 108.293 108.800 0.027 0.000 2.205 214 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.180 214 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.180 214 G C 0.343 175.264 174.900 0.035 0.000 1.004 214 G CA -0.223 44.888 45.100 0.018 0.000 0.670 214 G HN 0.365 nan 8.290 nan 0.000 0.496 215 A N 0.643 123.499 122.820 0.060 0.000 2.450 215 A HA 0.722 5.040 4.320 -0.004 0.000 0.255 215 A C 1.402 179.056 177.584 0.117 0.000 1.096 215 A CA 1.213 53.308 52.037 0.097 0.000 0.778 215 A CB 0.599 19.663 19.000 0.105 0.000 1.031 215 A HN 0.797 nan 8.150 nan 0.000 0.494 216 S N 0.883 116.689 115.700 0.176 0.000 2.421 216 S HA 0.093 4.560 4.470 -0.004 0.000 0.224 216 S C 0.353 175.096 174.600 0.238 0.000 1.035 216 S CA 0.352 58.679 58.200 0.211 0.000 0.953 216 S CB -0.160 63.201 63.200 0.269 0.000 0.810 216 S HN 0.644 nan 8.310 nan 0.000 0.497 217 L N 1.531 122.923 121.223 0.281 0.000 2.341 217 L HA 0.611 4.949 4.340 -0.004 0.000 0.278 217 L C -0.738 176.201 176.870 0.115 0.000 1.005 217 L CA 0.207 55.144 54.840 0.161 0.000 0.818 217 L CB 1.922 44.033 42.059 0.087 0.000 1.259 217 L HN -0.172 nan 8.230 nan 0.000 0.418 218 T N 4.310 118.907 114.554 0.071 0.000 2.812 218 T HA 0.738 5.085 4.350 -0.004 0.000 0.282 218 T C -1.395 173.326 174.700 0.035 0.000 0.990 218 T CA -0.305 61.830 62.100 0.058 0.000 0.960 218 T CB 1.036 69.938 68.868 0.057 0.000 0.948 218 T HN 0.379 nan 8.240 nan 0.000 0.438 219 V N 5.432 125.364 119.914 0.031 0.000 2.577 219 V HA 0.504 4.621 4.120 -0.004 0.000 0.303 219 V C -0.234 175.873 176.094 0.022 0.000 1.042 219 V CA -1.157 61.154 62.300 0.018 0.000 0.872 219 V CB 1.951 33.777 31.823 0.006 0.000 0.998 219 V HN 0.770 nan 8.190 nan 0.000 0.423 220 N N 3.265 121.977 118.700 0.019 0.000 2.462 220 N HA 0.351 5.088 4.740 -0.004 0.000 0.242 220 N C 0.835 176.356 175.510 0.018 0.000 1.010 220 N CA 0.113 53.176 53.050 0.021 0.000 0.939 220 N CB 2.022 40.522 38.487 0.021 0.000 1.127 220 N HN 0.800 nan 8.380 nan 0.000 0.509 221 A N 4.355 127.187 122.820 0.021 0.000 2.178 221 A HA -0.059 4.258 4.320 -0.004 0.000 0.218 221 A C 1.812 179.408 177.584 0.021 0.000 1.157 221 A CA 0.862 52.911 52.037 0.021 0.000 0.689 221 A CB -0.008 19.007 19.000 0.026 0.000 0.787 221 A HN 0.578 nan 8.150 nan 0.000 0.465 222 R N -0.620 119.892 120.500 0.021 0.000 2.280 222 R HA 0.087 4.424 4.340 -0.004 0.000 0.195 222 R C 1.313 177.622 176.300 0.015 0.000 0.935 222 R CA 0.784 56.895 56.100 0.019 0.000 1.033 222 R CB -0.108 30.204 30.300 0.020 0.000 0.964 222 R HN 0.756 nan 8.270 nan 0.000 0.489 223 Q N 0.019 119.828 119.800 0.014 0.000 2.402 223 Q HA 0.067 4.404 4.340 -0.004 0.000 0.231 223 Q C -0.095 175.910 176.000 0.008 0.000 0.888 223 Q CA 0.362 56.171 55.803 0.011 0.000 0.938 223 Q CB 0.987 29.732 28.738 0.011 0.000 1.086 223 Q HN 0.372 nan 8.270 nan 0.000 0.543 224 E N 0.058 120.263 120.200 0.008 0.000 2.433 224 E HA 0.235 4.582 4.350 -0.004 0.000 0.278 224 E C -1.421 175.181 176.600 0.004 0.000 0.976 224 E CA -0.912 55.491 56.400 0.004 0.000 0.793 224 E CB 0.986 30.686 29.700 0.000 0.000 1.311 224 E HN -0.239 nan 8.360 nan 0.000 0.460 225 D N 1.652 122.053 120.400 0.001 0.000 2.363 225 D HA 0.103 4.740 4.640 -0.004 0.000 0.263 225 D C -1.586 174.712 176.300 -0.003 0.000 1.258 225 D CA -2.109 51.891 54.000 0.002 0.000 0.907 225 D CB 1.242 42.041 40.800 -0.001 0.000 1.107 225 D HN 0.159 nan 8.370 nan 0.000 0.495 226 P HA -0.152 nan 4.420 nan 0.000 0.215 226 P C 1.613 178.903 177.300 -0.016 0.000 1.153 226 P CA 0.469 63.566 63.100 -0.005 0.000 0.853 226 P CB 0.331 32.034 31.700 0.004 0.000 0.788 227 V N 1.377 121.284 119.914 -0.011 0.000 2.237 227 V HA -0.268 3.850 4.120 -0.004 0.000 0.245 227 V C 2.460 178.536 176.094 -0.030 0.000 1.046 227 V CA 2.452 64.741 62.300 -0.018 0.000 1.007 227 V CB -1.674 30.146 31.823 -0.005 0.000 0.638 227 V HN 0.299 nan 8.190 nan 0.000 0.445 228 E N 1.201 121.387 120.200 -0.023 0.000 2.338 228 E HA -0.104 4.243 4.350 -0.004 0.000 0.197 228 E C 1.999 178.574 176.600 -0.042 0.000 1.007 228 E CA 1.188 57.570 56.400 -0.030 0.000 0.849 228 E CB -0.329 29.358 29.700 -0.021 0.000 0.774 228 E HN 0.534 nan 8.360 nan 0.000 0.506 229 A N 1.795 124.590 122.820 -0.041 0.000 1.872 229 A HA -0.061 4.256 4.320 -0.004 0.000 0.214 229 A C 2.240 179.775 177.584 -0.082 0.000 1.187 229 A CA 0.923 52.929 52.037 -0.051 0.000 0.614 229 A CB -0.273 18.706 19.000 -0.036 0.000 0.826 229 A HN 0.213 nan 8.150 nan 0.000 0.442 230 I N -0.491 120.026 120.570 -0.088 0.000 2.252 230 I HA -0.175 3.992 4.170 -0.004 0.000 0.245 230 I C 2.577 178.601 176.117 -0.155 0.000 1.102 230 I CA 1.547 62.766 61.300 -0.134 0.000 1.385 230 I CB -1.313 36.623 38.000 -0.107 0.000 1.064 230 I HN 0.336 nan 8.210 nan 0.000 0.414 231 Q N 0.587 120.321 119.800 -0.110 0.000 2.119 231 Q HA -0.176 4.162 4.340 -0.004 0.000 0.201 231 Q C 2.374 178.311 176.000 -0.105 0.000 0.972 231 Q CA 1.531 57.272 55.803 -0.104 0.000 0.847 231 Q CB -0.219 28.477 28.738 -0.069 0.000 0.903 231 Q HN 0.357 nan 8.270 nan 0.000 0.433 232 R N -0.298 120.147 120.500 -0.093 0.000 2.062 232 R HA -0.089 4.248 4.340 -0.004 0.000 0.226 232 R C 1.057 177.293 176.300 -0.106 0.000 1.125 232 R CA 1.601 57.651 56.100 -0.082 0.000 0.966 232 R CB -0.017 30.247 30.300 -0.060 0.000 0.861 232 R HN 0.197 nan 8.270 nan 0.000 0.433 233 D N 0.373 120.692 120.400 -0.134 0.000 2.194 233 D HA -0.064 4.573 4.640 -0.004 0.000 0.204 233 D C 1.618 177.761 176.300 -0.261 0.000 0.964 233 D CA 1.550 55.450 54.000 -0.167 0.000 0.846 233 D CB 0.304 41.006 40.800 -0.163 0.000 0.962 233 D HN 0.574 nan 8.370 nan 0.000 0.490 234 I N -5.866 114.500 120.570 -0.339 0.000 4.541 234 I HA 0.398 4.565 4.170 -0.004 0.000 0.337 234 I C 1.059 176.976 176.117 -0.334 0.000 1.338 234 I CA 0.079 61.093 61.300 -0.477 0.000 1.244 234 I CB 0.910 38.302 38.000 -1.013 0.000 1.417 234 I HN -0.058 nan 8.210 nan 0.000 0.501 235 G N 1.513 110.176 108.800 -0.229 0.000 2.153 235 G HA2 0.071 4.029 3.960 -0.004 0.000 0.252 235 G HA3 0.071 4.029 3.960 -0.004 0.000 0.252 235 G C 0.718 175.511 174.900 -0.179 0.000 0.994 235 G CA 0.166 45.165 45.100 -0.167 0.000 0.698 235 G HN 1.777 nan 8.290 nan 0.000 0.521 236 G N -1.758 106.915 108.800 -0.211 0.000 2.697 236 G HA2 0.527 4.484 3.960 -0.004 0.000 0.686 236 G HA3 0.527 4.484 3.960 -0.004 0.000 0.686 236 G C -0.019 174.743 174.900 -0.230 0.000 1.179 236 G CA 0.690 45.680 45.100 -0.183 0.000 0.765 236 G HN 2.205 nan 8.290 nan 0.000 0.649 237 A N 1.526 124.260 122.820 -0.144 0.000 2.310 237 A HA 0.758 5.075 4.320 -0.004 0.000 0.299 237 A C 1.161 178.705 177.584 -0.066 0.000 1.147 237 A CA 0.133 52.140 52.037 -0.050 0.000 0.818 237 A CB 0.402 19.445 19.000 0.072 0.000 1.096 237 A HN 0.915 nan 8.150 nan 0.000 0.495 238 H N 1.838 120.983 119.070 0.126 0.000 2.421 238 H HA -0.021 4.531 4.556 -0.006 0.000 0.298 238 H C 1.140 176.503 175.328 0.059 0.000 1.087 238 H CA 1.407 57.508 56.048 0.089 0.000 1.330 238 H CB 0.250 30.076 29.762 0.107 0.000 1.388 238 H HN 0.675 nan 8.280 nan 0.000 0.526 239 G N 0.096 109.011 108.800 0.191 0.000 2.571 239 G HA2 0.493 4.451 3.960 -0.004 0.000 0.304 239 G HA3 0.493 4.451 3.960 -0.004 0.000 0.304 239 G C -1.334 173.603 174.900 0.062 0.000 1.314 239 G CA -0.332 44.825 45.100 0.096 0.000 0.975 239 G HN 0.040 nan 8.290 nan 0.000 0.485 240 V N 1.225 121.143 119.914 0.007 0.000 2.760 240 V HA 0.605 4.723 4.120 -0.004 0.000 0.309 240 V C -1.048 175.003 176.094 -0.072 0.000 1.077 240 V CA -0.774 61.511 62.300 -0.026 0.000 0.910 240 V CB 1.873 33.664 31.823 -0.054 0.000 1.008 240 V HN 0.731 nan 8.190 nan 0.000 0.424 241 L N 5.771 126.946 121.223 -0.079 0.000 2.372 241 L HA 0.697 5.034 4.340 -0.004 0.000 0.273 241 L C -0.748 176.030 176.870 -0.154 0.000 0.989 241 L CA -0.110 54.661 54.840 -0.115 0.000 0.841 241 L CB 1.775 43.790 42.059 -0.074 0.000 1.225 241 L HN 0.464 nan 8.230 nan 0.000 0.414 242 V N 4.692 124.444 119.914 -0.269 0.000 2.364 242 V HA 0.369 4.487 4.120 -0.004 0.000 0.272 242 V C 0.830 176.768 176.094 -0.261 0.000 1.036 242 V CA -0.163 61.928 62.300 -0.348 0.000 0.880 242 V CB 0.715 32.081 31.823 -0.761 0.000 0.991 242 V HN 0.911 nan 8.190 nan 0.000 0.460 243 T N 2.813 117.301 114.554 -0.109 0.000 3.000 243 T HA 0.236 4.583 4.350 -0.004 0.000 0.248 243 T C 1.141 175.870 174.700 0.048 0.000 1.034 243 T CA 0.637 62.726 62.100 -0.019 0.000 1.060 243 T CB 0.303 69.174 68.868 0.006 0.000 0.983 243 T HN 0.805 nan 8.240 nan 0.000 0.482 244 A N 1.591 124.447 122.820 0.060 0.000 2.565 244 A HA 0.243 4.561 4.320 -0.004 0.000 0.237 244 A C 0.450 178.134 177.584 0.167 0.000 1.053 244 A CA 0.064 52.163 52.037 0.104 0.000 0.755 244 A CB -0.005 19.058 19.000 0.106 0.000 0.980 244 A HN 0.261 nan 8.150 nan 0.000 0.506 245 V N 3.517 123.468 119.914 0.061 0.000 2.096 245 V HA 0.400 4.518 4.120 -0.004 0.000 0.259 245 V C 0.582 176.712 176.094 0.059 0.000 1.420 245 V CA 0.847 63.170 62.300 0.038 0.000 1.336 245 V CB -0.759 30.988 31.823 -0.127 0.000 1.394 245 V HN 0.907 nan 8.190 nan 0.000 0.494 246 S N 2.306 118.054 115.700 0.079 0.000 2.592 246 S HA 0.372 4.839 4.470 -0.004 0.000 0.275 246 S C 0.515 175.120 174.600 0.009 0.000 1.169 246 S CA -0.695 57.539 58.200 0.056 0.000 0.958 246 S CB 1.319 64.575 63.200 0.093 0.000 1.095 246 S HN 0.490 nan 8.310 nan 0.000 0.471 247 N N 2.419 121.077 118.700 -0.070 0.000 2.142 247 N HA -0.110 4.628 4.740 -0.004 0.000 0.186 247 N C 2.038 177.579 175.510 0.051 0.000 1.023 247 N CA 1.741 54.713 53.050 -0.130 0.000 0.852 247 N CB -0.152 38.281 38.487 -0.090 0.000 0.998 247 N HN 0.748 nan 8.380 nan 0.000 0.424 248 S N 0.257 116.000 115.700 0.072 0.000 2.402 248 S HA 0.008 4.475 4.470 -0.004 0.000 0.229 248 S C 2.070 176.756 174.600 0.143 0.000 1.021 248 S CA 0.825 59.085 58.200 0.100 0.000 0.974 248 S CB -0.549 62.691 63.200 0.066 0.000 0.800 248 S HN 0.335 nan 8.310 nan 0.000 0.484 249 A N 0.728 123.648 122.820 0.167 0.000 2.024 249 A HA 0.097 4.414 4.320 -0.004 0.000 0.220 249 A C 1.815 179.530 177.584 0.218 0.000 1.164 249 A CA 1.219 53.359 52.037 0.172 0.000 0.643 249 A CB -0.948 18.157 19.000 0.175 0.000 0.806 249 A HN 0.524 nan 8.150 nan 0.000 0.451 250 F N 0.145 120.087 119.950 -0.013 0.000 2.163 250 F HA 0.050 4.576 4.527 -0.002 0.000 0.297 250 F C 2.581 178.376 175.800 -0.008 0.000 1.094 250 F CA 0.744 58.704 58.000 -0.067 0.000 1.290 250 F CB -0.999 37.942 39.000 -0.098 0.000 1.017 250 F HN 0.263 nan 8.300 nan 0.000 0.483 251 G N -0.853 108.107 108.800 0.267 0.000 2.404 251 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.215 251 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.215 251 G C 1.505 176.469 174.900 0.106 0.000 1.174 251 G CA 0.461 45.676 45.100 0.192 0.000 0.780 251 G HN 0.338 nan 8.290 nan 0.000 0.537 252 Q N 0.317 120.168 119.800 0.085 0.000 2.124 252 Q HA 0.009 4.346 4.340 -0.004 0.000 0.202 252 Q C 2.969 178.978 176.000 0.014 0.000 0.977 252 Q CA 1.112 56.941 55.803 0.044 0.000 0.850 252 Q CB -0.273 28.490 28.738 0.041 0.000 0.901 252 Q HN 0.473 nan 8.270 nan 0.000 0.429 253 A N 1.173 123.989 122.820 -0.008 0.000 1.908 253 A HA -0.182 4.135 4.320 -0.004 0.000 0.218 253 A C 2.046 179.597 177.584 -0.056 0.000 1.181 253 A CA 1.191 53.189 52.037 -0.065 0.000 0.627 253 A CB -0.636 18.265 19.000 -0.165 0.000 0.818 253 A HN 0.316 nan 8.150 nan 0.000 0.445 254 I N -0.341 120.210 120.570 -0.031 0.000 2.361 254 I HA -0.185 3.982 4.170 -0.004 0.000 0.251 254 I C 2.437 178.553 176.117 -0.001 0.000 1.133 254 I CA 1.078 62.373 61.300 -0.009 0.000 1.413 254 I CB -0.387 37.640 38.000 0.045 0.000 1.073 254 I HN 0.410 nan 8.210 nan 0.000 0.424 255 G N 0.119 108.923 108.800 0.006 0.000 2.744 255 G HA2 -0.049 3.908 3.960 -0.004 0.000 0.211 255 G HA3 -0.049 3.908 3.960 -0.004 0.000 0.211 255 G C 1.531 176.419 174.900 -0.019 0.000 1.143 255 G CA -0.035 45.066 45.100 0.002 0.000 0.788 255 G HN 0.272 nan 8.290 nan 0.000 0.534 256 M N 0.544 120.127 119.600 -0.028 0.000 2.502 256 M HA 0.293 4.770 4.480 -0.004 0.000 0.243 256 M C 1.368 177.636 176.300 -0.054 0.000 1.130 256 M CA -0.144 55.129 55.300 -0.044 0.000 1.055 256 M CB 0.444 33.019 32.600 -0.041 0.000 1.457 256 M HN 0.170 nan 8.290 nan 0.000 0.488 257 A N 1.612 124.406 122.820 -0.043 0.000 2.351 257 A HA 0.425 4.743 4.320 -0.004 0.000 0.257 257 A C 0.225 177.772 177.584 -0.062 0.000 1.087 257 A CA -0.399 51.612 52.037 -0.044 0.000 0.798 257 A CB 0.391 19.378 19.000 -0.021 0.000 1.033 257 A HN 0.462 nan 8.150 nan 0.000 0.488 258 R N 0.815 121.265 120.500 -0.085 0.000 2.543 258 R HA 0.316 4.654 4.340 -0.004 0.000 0.268 258 R C -0.181 176.087 176.300 -0.053 0.000 1.067 258 R CA -0.629 55.408 56.100 -0.106 0.000 1.142 258 R CB 0.494 30.669 30.300 -0.209 0.000 1.110 258 R HN 0.806 nan 8.270 nan 0.000 0.549 259 R N 0.703 121.177 120.500 -0.043 0.000 2.585 259 R HA 0.026 4.364 4.340 -0.004 0.000 0.275 259 R C 0.726 177.034 176.300 0.013 0.000 1.018 259 R CA 1.344 57.433 56.100 -0.019 0.000 1.072 259 R CB 0.303 30.590 30.300 -0.020 0.000 0.953 259 R HN 1.034 nan 8.270 nan 0.000 0.419 260 G N 1.814 110.638 108.800 0.040 0.000 2.212 260 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.266 260 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.266 260 G C 0.585 175.563 174.900 0.130 0.000 0.978 260 G CA 0.049 45.210 45.100 0.101 0.000 0.632 260 G HN 0.903 nan 8.290 nan 0.000 0.537 261 G N -0.839 108.010 108.800 0.082 0.000 2.667 261 G HA2 0.524 4.482 3.960 -0.004 0.000 0.250 261 G HA3 0.524 4.482 3.960 -0.004 0.000 0.250 261 G C -0.083 174.880 174.900 0.106 0.000 1.212 261 G CA 0.848 45.996 45.100 0.079 0.000 0.874 261 G HN 0.683 nan 8.290 nan 0.000 0.561 262 T N 0.288 114.885 114.554 0.072 0.000 2.824 262 T HA 0.456 4.804 4.350 -0.004 0.000 0.282 262 T C -0.379 174.328 174.700 0.011 0.000 0.993 262 T CA -0.061 62.075 62.100 0.061 0.000 0.967 262 T CB 1.320 70.203 68.868 0.025 0.000 0.960 262 T HN 0.298 nan 8.240 nan 0.000 0.441 263 I N 2.892 123.454 120.570 -0.013 0.000 2.328 263 I HA 0.529 4.696 4.170 -0.004 0.000 0.287 263 I C 0.421 176.467 176.117 -0.119 0.000 1.012 263 I CA -0.529 60.722 61.300 -0.081 0.000 1.195 263 I CB 1.217 39.150 38.000 -0.112 0.000 1.350 263 I HN 0.695 nan 8.210 nan 0.000 0.464 264 A N 7.818 130.559 122.820 -0.131 0.000 2.276 264 A HA 0.718 5.036 4.320 -0.004 0.000 0.300 264 A C -0.348 177.094 177.584 -0.238 0.000 1.235 264 A CA -0.403 51.548 52.037 -0.144 0.000 0.867 264 A CB 0.138 19.073 19.000 -0.109 0.000 1.137 264 A HN 0.704 nan 8.150 nan 0.000 0.527 265 L N 3.733 124.800 121.223 -0.261 0.000 2.257 265 L HA 0.373 4.711 4.340 -0.004 0.000 0.290 265 L C 0.670 177.416 176.870 -0.206 0.000 1.044 265 L CA -0.331 54.285 54.840 -0.372 0.000 0.810 265 L CB 1.395 43.226 42.059 -0.379 0.000 1.193 265 L HN 0.559 nan 8.230 nan 0.000 0.425 266 V N 2.033 121.831 119.914 -0.194 0.000 3.473 266 V HA 0.249 4.366 4.120 -0.004 0.000 0.253 266 V C 1.259 177.339 176.094 -0.022 0.000 1.340 266 V CA 0.481 62.721 62.300 -0.100 0.000 1.103 266 V CB 1.104 32.869 31.823 -0.098 0.000 0.881 266 V HN 0.832 nan 8.190 nan 0.000 0.451 267 G N 0.218 109.048 108.800 0.049 0.000 2.491 267 G HA2 0.339 4.297 3.960 -0.004 0.000 0.238 267 G HA3 0.339 4.297 3.960 -0.004 0.000 0.238 267 G C -0.170 174.863 174.900 0.222 0.000 1.277 267 G CA -0.081 45.140 45.100 0.201 0.000 0.851 267 G HN 0.347 nan 8.290 nan 0.000 0.573 268 L N 3.456 124.739 121.223 0.100 0.000 3.168 268 L HA 0.231 4.568 4.340 -0.004 0.000 0.277 268 L C -1.807 174.968 176.870 -0.157 0.000 1.308 268 L CA -1.324 53.464 54.840 -0.087 0.000 0.976 268 L CB 1.137 43.087 42.059 -0.182 0.000 1.383 268 L HN 0.399 nan 8.230 nan 0.000 0.572 269 P HA 0.132 nan 4.420 nan 0.000 0.268 269 P C -2.459 174.770 177.300 -0.118 0.000 1.205 269 P CA -0.879 62.171 63.100 -0.082 0.000 0.771 269 P CB 0.066 31.695 31.700 -0.117 0.000 0.858 270 P HA 0.195 nan 4.420 nan 0.000 0.272 270 P C 0.623 177.897 177.300 -0.042 0.000 1.223 270 P CA 0.796 63.907 63.100 0.020 0.000 0.784 270 P CB 0.211 31.970 31.700 0.097 0.000 0.923 271 G N 1.821 110.594 108.800 -0.045 0.000 2.451 271 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.208 271 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.208 271 G C -1.473 173.380 174.900 -0.080 0.000 1.248 271 G CA -0.469 44.597 45.100 -0.057 0.000 0.989 271 G HN 0.572 nan 8.290 nan 0.000 0.559 272 D N -0.083 120.269 120.400 -0.080 0.000 2.374 272 D HA 0.711 5.349 4.640 -0.004 0.000 0.239 272 D C -0.248 176.020 176.300 -0.052 0.000 0.991 272 D CA 0.130 54.072 54.000 -0.096 0.000 0.960 272 D CB 1.745 42.462 40.800 -0.138 0.000 1.284 272 D HN 0.630 nan 8.370 nan 0.000 0.512 273 F N -0.938 118.952 119.950 -0.101 0.000 2.561 273 F HA 0.683 5.207 4.527 -0.005 0.000 0.321 273 F C -2.704 173.101 175.800 0.009 0.000 1.065 273 F CA -2.200 55.770 58.000 -0.050 0.000 0.934 273 F CB 0.831 39.851 39.000 0.033 0.000 1.215 273 F HN -0.067 nan 8.300 nan 0.000 0.471 274 P HA 0.290 nan 4.420 nan 0.000 0.292 274 P C -1.181 176.177 177.300 0.095 0.000 1.287 274 P CA -0.291 62.811 63.100 0.003 0.000 0.800 274 P CB 1.670 33.403 31.700 0.055 0.000 0.945 275 T N 4.950 119.478 114.554 -0.045 0.000 2.770 275 T HA 0.364 4.711 4.350 -0.004 0.000 0.297 275 T C -2.317 172.410 174.700 0.045 0.000 0.997 275 T CA -1.113 61.021 62.100 0.057 0.000 0.949 275 T CB 0.471 69.332 68.868 -0.012 0.000 0.941 275 T HN 0.279 nan 8.240 nan 0.000 0.457 276 P HA 0.352 nan 4.420 nan 0.000 0.252 276 P C 0.979 178.329 177.300 0.082 0.000 1.727 276 P CA -0.324 62.822 63.100 0.077 0.000 1.134 276 P CB -0.176 31.577 31.700 0.088 0.000 1.876 277 I N 0.744 121.355 120.570 0.067 0.000 2.113 277 I HA -0.363 3.804 4.170 -0.004 0.000 0.242 277 I C 2.003 178.173 176.117 0.088 0.000 1.057 277 I CA 1.744 63.080 61.300 0.059 0.000 1.314 277 I CB -0.477 37.552 38.000 0.048 0.000 1.022 277 I HN 0.184 nan 8.210 nan 0.000 0.408 278 F N 2.079 122.020 119.950 -0.015 0.000 2.091 278 F HA -0.308 4.219 4.527 -0.001 0.000 0.299 278 F C 2.018 177.810 175.800 -0.014 0.000 1.103 278 F CA 2.322 60.313 58.000 -0.015 0.000 1.228 278 F CB -0.388 38.605 39.000 -0.012 0.000 0.984 278 F HN 0.111 nan 8.300 nan 0.000 0.477 279 D N -0.402 120.052 120.400 0.090 0.000 2.117 279 D HA -0.146 4.491 4.640 -0.004 0.000 0.198 279 D C 2.442 178.696 176.300 -0.077 0.000 0.982 279 D CA 1.446 55.439 54.000 -0.012 0.000 0.828 279 D CB -0.474 40.369 40.800 0.071 0.000 0.967 279 D HN 0.202 nan 8.370 nan 0.000 0.464 280 V N 0.211 120.099 119.914 -0.043 0.000 2.343 280 V HA -0.198 3.920 4.120 -0.004 0.000 0.247 280 V C 2.376 178.399 176.094 -0.118 0.000 1.051 280 V CA 1.043 63.305 62.300 -0.063 0.000 1.036 280 V CB -0.323 31.482 31.823 -0.031 0.000 0.654 280 V HN 0.098 nan 8.190 nan 0.000 0.451 281 V N -0.614 119.218 119.914 -0.137 0.000 2.229 281 V HA -0.210 3.908 4.120 -0.004 0.000 0.243 281 V C 2.316 178.287 176.094 -0.205 0.000 1.042 281 V CA 1.788 63.990 62.300 -0.164 0.000 1.000 281 V CB -0.564 31.166 31.823 -0.155 0.000 0.637 281 V HN 0.387 nan 8.190 nan 0.000 0.446 282 L N -0.192 120.838 121.223 -0.322 0.000 2.187 282 L HA -0.145 4.192 4.340 -0.004 0.000 0.213 282 L C 2.144 178.904 176.870 -0.183 0.000 1.100 282 L CA 1.830 56.485 54.840 -0.309 0.000 0.765 282 L CB -0.719 41.036 42.059 -0.506 0.000 0.904 282 L HN 0.300 nan 8.230 nan 0.000 0.437 283 K N -0.903 119.408 120.400 -0.149 0.000 2.374 283 K HA 0.262 4.579 4.320 -0.004 0.000 0.196 283 K C 0.971 177.530 176.600 -0.068 0.000 1.023 283 K CA 0.528 56.761 56.287 -0.089 0.000 1.103 283 K CB 0.164 32.624 32.500 -0.067 0.000 0.848 283 K HN 0.285 nan 8.250 nan 0.000 0.528 284 G N 2.554 111.298 108.800 -0.094 0.000 2.323 284 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.292 284 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.292 284 G C -0.051 174.787 174.900 -0.104 0.000 1.040 284 G CA 0.109 45.153 45.100 -0.093 0.000 0.942 284 G HN 0.172 nan 8.290 nan 0.000 0.506 285 L N -0.553 120.587 121.223 -0.139 0.000 2.418 285 L HA 0.606 4.944 4.340 -0.004 0.000 0.265 285 L C 0.564 177.277 176.870 -0.261 0.000 1.143 285 L CA -0.833 53.954 54.840 -0.088 0.000 0.809 285 L CB 0.930 42.962 42.059 -0.045 0.000 1.124 285 L HN 0.273 nan 8.230 nan 0.000 0.456 286 H N 1.816 120.881 119.070 -0.008 0.000 2.529 286 H HA 0.563 5.132 4.556 0.021 0.000 0.348 286 H C -0.821 174.499 175.328 -0.014 0.000 1.079 286 H CA -0.340 55.704 56.048 -0.007 0.000 1.198 286 H CB 1.722 31.479 29.762 -0.009 0.000 1.521 286 H HN 0.344 nan 8.280 nan 0.000 0.514 287 I N 2.173 122.787 120.570 0.073 0.000 2.406 287 I HA 0.623 4.790 4.170 -0.004 0.000 0.290 287 I C -0.419 175.714 176.117 0.027 0.000 0.999 287 I CA -0.768 60.549 61.300 0.029 0.000 1.124 287 I CB 1.591 39.624 38.000 0.055 0.000 1.289 287 I HN 0.624 nan 8.210 nan 0.000 0.441 288 A N 4.530 127.339 122.820 -0.018 0.000 2.359 288 A HA 0.781 5.098 4.320 -0.004 0.000 0.303 288 A C -0.136 177.416 177.584 -0.054 0.000 1.066 288 A CA -0.580 51.445 52.037 -0.020 0.000 0.730 288 A CB 1.319 20.314 19.000 -0.007 0.000 1.211 288 A HN 0.799 nan 8.150 nan 0.000 0.439 289 G N 0.709 109.487 108.800 -0.038 0.000 2.353 289 G HA2 0.492 4.449 3.960 -0.004 0.000 0.284 289 G HA3 0.492 4.449 3.960 -0.004 0.000 0.284 289 G C -0.207 174.675 174.900 -0.030 0.000 1.172 289 G CA -0.001 45.071 45.100 -0.047 0.000 0.854 289 G HN 0.889 nan 8.290 nan 0.000 0.485 290 S N 0.807 116.484 115.700 -0.039 0.000 2.532 290 S HA 0.624 5.092 4.470 -0.004 0.000 0.299 290 S C -0.673 173.910 174.600 -0.028 0.000 1.105 290 S CA -0.694 57.505 58.200 -0.002 0.000 1.018 290 S CB 0.651 63.838 63.200 -0.021 0.000 1.021 290 S HN 0.466 nan 8.310 nan 0.000 0.483 291 I N 5.222 125.799 120.570 0.012 0.000 2.362 291 I HA 0.479 4.646 4.170 -0.004 0.000 0.289 291 I C 0.961 177.083 176.117 0.009 0.000 0.994 291 I CA -0.840 60.445 61.300 -0.024 0.000 1.158 291 I CB 0.767 38.771 38.000 0.007 0.000 1.315 291 I HN 0.641 nan 8.210 nan 0.000 0.451 292 V N 3.001 122.892 119.914 -0.039 0.000 0.691 292 V HA -0.188 3.929 4.120 -0.004 0.000 0.092 292 V C 0.477 176.585 176.094 0.022 0.000 0.773 292 V CA 0.766 63.072 62.300 0.009 0.000 3.097 292 V CB -1.865 30.018 31.823 0.101 0.000 0.184 292 V HN 1.663 nan 8.190 nan 0.000 0.073 293 G N -2.472 106.362 108.800 0.057 0.000 2.677 293 G HA2 0.597 4.555 3.960 -0.004 0.000 0.291 293 G HA3 0.597 4.555 3.960 -0.004 0.000 0.291 293 G C -0.825 174.093 174.900 0.030 0.000 1.435 293 G CA 0.110 45.218 45.100 0.013 0.000 0.826 293 G HN 1.149 nan 8.290 nan 0.000 0.491 294 T N -0.335 114.194 114.554 -0.042 0.000 2.748 294 T HA 0.158 4.506 4.350 -0.004 0.000 0.304 294 T C 1.997 176.705 174.700 0.013 0.000 1.041 294 T CA -0.037 62.042 62.100 -0.035 0.000 1.033 294 T CB 0.593 69.363 68.868 -0.163 0.000 0.995 294 T HN 0.480 nan 8.240 nan 0.000 0.536 295 R N 0.825 121.335 120.500 0.017 0.000 2.096 295 R HA -0.084 4.253 4.340 -0.004 0.000 0.235 295 R C 2.587 178.885 176.300 -0.004 0.000 1.127 295 R CA 1.393 57.495 56.100 0.003 0.000 0.968 295 R CB -0.469 29.793 30.300 -0.064 0.000 0.861 295 R HN 0.663 nan 8.270 nan 0.000 0.440 296 A N 1.409 124.217 122.820 -0.021 0.000 1.877 296 A HA -0.196 4.122 4.320 -0.004 0.000 0.216 296 A C 1.582 179.192 177.584 0.043 0.000 1.186 296 A CA 1.741 53.775 52.037 -0.006 0.000 0.620 296 A CB -0.397 18.583 19.000 -0.033 0.000 0.822 296 A HN 0.184 nan 8.150 nan 0.000 0.443 297 D N -0.326 120.096 120.400 0.037 0.000 2.104 297 D HA -0.157 4.481 4.640 -0.004 0.000 0.194 297 D C 1.878 178.273 176.300 0.158 0.000 0.994 297 D CA 1.512 55.592 54.000 0.134 0.000 0.830 297 D CB -0.460 40.365 40.800 0.042 0.000 0.959 297 D HN 0.347 nan 8.370 nan 0.000 0.452 298 L N 1.238 122.514 121.223 0.088 0.000 2.012 298 L HA -0.200 4.137 4.340 -0.004 0.000 0.210 298 L C 2.099 179.005 176.870 0.059 0.000 1.073 298 L CA 1.727 56.613 54.840 0.076 0.000 0.748 298 L CB -0.597 41.506 42.059 0.074 0.000 0.891 298 L HN -0.093 nan 8.230 nan 0.000 0.431 299 Q N -0.174 119.654 119.800 0.046 0.000 2.119 299 Q HA -0.200 4.138 4.340 -0.004 0.000 0.201 299 Q C 2.165 178.184 176.000 0.031 0.000 0.972 299 Q CA 1.774 57.594 55.803 0.029 0.000 0.847 299 Q CB -0.277 28.467 28.738 0.011 0.000 0.903 299 Q HN 0.684 nan 8.270 nan 0.000 0.433 300 E N 0.730 120.965 120.200 0.059 0.000 2.072 300 E HA -0.120 4.227 4.350 -0.004 0.000 0.191 300 E C 1.973 178.582 176.600 0.015 0.000 0.985 300 E CA 0.954 57.396 56.400 0.069 0.000 0.801 300 E CB -0.096 29.744 29.700 0.233 0.000 0.750 300 E HN 0.332 nan 8.360 nan 0.000 0.452 301 A N 1.171 123.920 122.820 -0.117 0.000 1.877 301 A HA -0.172 4.145 4.320 -0.004 0.000 0.216 301 A C 2.193 179.864 177.584 0.146 0.000 1.186 301 A CA 1.139 53.101 52.037 -0.124 0.000 0.620 301 A CB -0.683 18.242 19.000 -0.126 0.000 0.822 301 A HN 0.137 nan 8.150 nan 0.000 0.443 302 L N -0.455 120.817 121.223 0.082 0.000 2.131 302 L HA -0.187 4.150 4.340 -0.004 0.000 0.210 302 L C 1.979 178.873 176.870 0.041 0.000 1.092 302 L CA 1.281 56.162 54.840 0.069 0.000 0.759 302 L CB -0.586 41.498 42.059 0.041 0.000 0.903 302 L HN 0.314 nan 8.230 nan 0.000 0.435 303 D N -0.222 120.186 120.400 0.014 0.000 2.144 303 D HA -0.176 4.462 4.640 -0.004 0.000 0.199 303 D C 2.097 178.330 176.300 -0.112 0.000 0.984 303 D CA 1.330 55.286 54.000 -0.073 0.000 0.834 303 D CB -0.163 40.550 40.800 -0.144 0.000 0.955 303 D HN 0.215 nan 8.370 nan 0.000 0.465 304 F N 1.467 121.337 119.950 -0.135 0.000 2.171 304 F HA -0.137 4.385 4.527 -0.009 0.000 0.300 304 F C 2.502 178.184 175.800 -0.198 0.000 1.090 304 F CA 1.097 58.981 58.000 -0.194 0.000 1.293 304 F CB -0.375 38.438 39.000 -0.311 0.000 1.013 304 F HN -0.075 nan 8.300 nan 0.000 0.486 305 A N -0.032 122.809 122.820 0.035 0.000 1.930 305 A HA -0.018 4.299 4.320 -0.004 0.000 0.217 305 A C 2.528 180.089 177.584 -0.038 0.000 1.175 305 A CA 1.584 53.608 52.037 -0.022 0.000 0.627 305 A CB -1.554 17.452 19.000 0.011 0.000 0.815 305 A HN 0.391 nan 8.150 nan 0.000 0.443 306 G N -0.720 108.055 108.800 -0.042 0.000 2.432 306 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.219 306 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.219 306 G C 1.284 176.140 174.900 -0.074 0.000 1.135 306 G CA 0.852 45.917 45.100 -0.059 0.000 0.767 306 G HN 0.437 nan 8.290 nan 0.000 0.550 307 E N 0.237 120.380 120.200 -0.095 0.000 2.482 307 E HA 0.085 4.432 4.350 -0.004 0.000 0.196 307 E C 2.009 178.561 176.600 -0.080 0.000 1.047 307 E CA 0.604 56.940 56.400 -0.106 0.000 0.869 307 E CB -0.184 29.418 29.700 -0.164 0.000 0.836 307 E HN 0.443 nan 8.360 nan 0.000 0.520 308 G N 1.045 109.804 108.800 -0.068 0.000 2.148 308 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.254 308 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.254 308 G C 0.962 175.825 174.900 -0.062 0.000 0.981 308 G CA 0.582 45.646 45.100 -0.060 0.000 0.670 308 G HN 0.350 nan 8.290 nan 0.000 0.528 309 L N -0.769 120.416 121.223 -0.063 0.000 2.341 309 L HA 0.269 4.606 4.340 -0.004 0.000 0.214 309 L C 0.729 177.521 176.870 -0.130 0.000 1.115 309 L CA 0.626 55.433 54.840 -0.054 0.000 0.820 309 L CB 0.195 42.275 42.059 0.035 0.000 0.944 309 L HN 0.173 nan 8.230 nan 0.000 0.452 310 V N 0.077 119.885 119.914 -0.177 0.000 2.686 310 V HA 0.347 4.464 4.120 -0.004 0.000 0.306 310 V C -0.685 175.321 176.094 -0.147 0.000 1.065 310 V CA -0.803 61.331 62.300 -0.277 0.000 0.894 310 V CB 2.085 33.531 31.823 -0.628 0.000 1.004 310 V HN 0.088 nan 8.190 nan 0.000 0.424 311 K N 3.211 123.548 120.400 -0.104 0.000 2.578 311 K HA 0.742 5.060 4.320 -0.004 0.000 0.250 311 K C -0.412 176.188 176.600 -0.000 0.000 0.955 311 K CA -0.428 55.835 56.287 -0.041 0.000 0.825 311 K CB 2.447 34.930 32.500 -0.028 0.000 1.151 311 K HN 0.822 nan 8.250 nan 0.000 0.432 312 A N 1.954 124.798 122.820 0.041 0.000 2.407 312 A HA 0.231 4.548 4.320 -0.004 0.000 0.248 312 A C 0.008 177.711 177.584 0.198 0.000 1.082 312 A CA 0.102 52.240 52.037 0.169 0.000 0.785 312 A CB 0.178 19.280 19.000 0.170 0.000 1.020 312 A HN 0.587 nan 8.150 nan 0.000 0.489 313 T N 3.312 118.083 114.554 0.362 0.000 2.747 313 T HA 0.464 4.812 4.350 -0.004 0.000 0.301 313 T C 0.278 174.910 174.700 -0.114 0.000 0.952 313 T CA 0.219 62.335 62.100 0.026 0.000 0.983 313 T CB -0.802 68.040 68.868 -0.044 0.000 0.930 313 T HN 0.551 nan 8.240 nan 0.000 0.494 314 I N 0.056 120.514 120.570 -0.186 0.000 2.863 314 I HA 0.691 4.858 4.170 -0.004 0.000 0.311 314 I C -0.646 175.193 176.117 -0.463 0.000 1.026 314 I CA -1.103 60.081 61.300 -0.193 0.000 1.077 314 I CB 2.024 39.993 38.000 -0.052 0.000 1.262 314 I HN 0.390 nan 8.210 nan 0.000 0.461 315 H N 2.016 121.085 119.070 -0.003 0.000 2.759 315 H HA 0.433 4.987 4.556 -0.004 0.000 0.354 315 H C -2.656 172.667 175.328 -0.008 0.000 1.074 315 H CA -1.372 54.670 56.048 -0.008 0.000 1.226 315 H CB 2.399 32.150 29.762 -0.019 0.000 1.648 315 H HN 0.483 nan 8.280 nan 0.000 0.529 316 P HA 0.235 nan 4.420 nan 0.000 0.272 316 P C 0.060 177.377 177.300 0.029 0.000 1.223 316 P CA -0.121 63.005 63.100 0.044 0.000 0.784 316 P CB 1.375 33.094 31.700 0.032 0.000 0.923 317 G N 1.174 109.973 108.800 -0.003 0.000 2.690 317 G HA2 0.527 4.485 3.960 -0.004 0.000 0.293 317 G HA3 0.527 4.485 3.960 -0.004 0.000 0.293 317 G C -1.546 173.324 174.900 -0.050 0.000 1.399 317 G CA -0.793 44.289 45.100 -0.030 0.000 0.890 317 G HN 0.340 nan 8.290 nan 0.000 0.485 318 K N 1.156 121.520 120.400 -0.061 0.000 2.207 318 K HA 0.382 4.699 4.320 -0.004 0.000 0.255 318 K C 0.966 177.507 176.600 -0.097 0.000 0.941 318 K CA -0.910 55.338 56.287 -0.065 0.000 0.825 318 K CB 2.854 35.327 32.500 -0.046 0.000 1.119 318 K HN 0.293 nan 8.250 nan 0.000 0.430 319 L N 1.885 123.046 121.223 -0.102 0.000 2.081 319 L HA -0.245 4.092 4.340 -0.004 0.000 0.212 319 L C 0.998 177.804 176.870 -0.106 0.000 1.080 319 L CA 1.745 56.507 54.840 -0.131 0.000 0.754 319 L CB -0.027 41.978 42.059 -0.090 0.000 0.893 319 L HN 0.747 nan 8.230 nan 0.000 0.433 320 D N -0.114 120.243 120.400 -0.071 0.000 2.310 320 D HA -0.133 4.505 4.640 -0.004 0.000 0.212 320 D C 0.801 177.067 176.300 -0.057 0.000 0.965 320 D CA 0.943 54.911 54.000 -0.054 0.000 0.879 320 D CB 0.016 40.793 40.800 -0.037 0.000 0.921 320 D HN 0.445 nan 8.370 nan 0.000 0.510 321 D N 0.007 120.365 120.400 -0.071 0.000 2.424 321 D HA 0.027 4.664 4.640 -0.004 0.000 0.220 321 D C 1.765 178.013 176.300 -0.087 0.000 1.150 321 D CA -0.354 53.606 54.000 -0.067 0.000 0.831 321 D CB 0.350 41.115 40.800 -0.057 0.000 0.981 321 D HN 0.099 nan 8.370 nan 0.000 0.500 322 I N 1.334 121.831 120.570 -0.120 0.000 2.264 322 I HA -0.255 3.912 4.170 -0.004 0.000 0.248 322 I C 1.569 177.631 176.117 -0.092 0.000 1.111 322 I CA 1.387 62.592 61.300 -0.159 0.000 1.382 322 I CB -0.088 37.764 38.000 -0.246 0.000 1.060 322 I HN -0.072 nan 8.210 nan 0.000 0.418 323 N N 0.547 119.212 118.700 -0.060 0.000 2.142 323 N HA -0.169 4.569 4.740 -0.004 0.000 0.186 323 N C 1.711 177.197 175.510 -0.040 0.000 1.023 323 N CA 1.519 54.547 53.050 -0.038 0.000 0.852 323 N CB -0.357 38.115 38.487 -0.025 0.000 0.998 323 N HN 0.536 nan 8.380 nan 0.000 0.424 324 Q N 0.687 120.462 119.800 -0.043 0.000 2.167 324 Q HA 0.012 4.349 4.340 -0.004 0.000 0.202 324 Q C 2.201 178.173 176.000 -0.046 0.000 0.970 324 Q CA 0.702 56.481 55.803 -0.040 0.000 0.855 324 Q CB -0.583 28.133 28.738 -0.037 0.000 0.911 324 Q HN 0.455 nan 8.270 nan 0.000 0.438 325 I N 0.759 121.294 120.570 -0.058 0.000 2.202 325 I HA -0.238 3.930 4.170 -0.004 0.000 0.242 325 I C 2.309 178.392 176.117 -0.057 0.000 1.091 325 I CA 0.911 62.174 61.300 -0.061 0.000 1.368 325 I CB -0.215 37.735 38.000 -0.083 0.000 1.058 325 I HN 0.082 nan 8.210 nan 0.000 0.410 326 L N 0.173 121.362 121.223 -0.057 0.000 2.141 326 L HA -0.211 4.126 4.340 -0.004 0.000 0.209 326 L C 2.005 178.834 176.870 -0.068 0.000 1.094 326 L CA 0.991 55.794 54.840 -0.061 0.000 0.763 326 L CB -0.621 41.413 42.059 -0.041 0.000 0.908 326 L HN 0.260 nan 8.230 nan 0.000 0.437 327 D N -0.372 119.998 120.400 -0.050 0.000 2.117 327 D HA -0.214 4.424 4.640 -0.004 0.000 0.198 327 D C 2.139 178.416 176.300 -0.038 0.000 0.982 327 D CA 0.972 54.948 54.000 -0.040 0.000 0.828 327 D CB -0.032 40.749 40.800 -0.031 0.000 0.967 327 D HN 0.333 nan 8.370 nan 0.000 0.464 328 Q N -0.264 119.512 119.800 -0.040 0.000 2.124 328 Q HA -0.116 4.222 4.340 -0.004 0.000 0.202 328 Q C 2.125 178.107 176.000 -0.030 0.000 0.977 328 Q CA 0.917 56.698 55.803 -0.036 0.000 0.850 328 Q CB -0.009 28.703 28.738 -0.043 0.000 0.901 328 Q HN 0.252 nan 8.270 nan 0.000 0.429 329 M N -0.350 119.224 119.600 -0.044 0.000 2.156 329 M HA -0.143 4.334 4.480 -0.004 0.000 0.264 329 M C 1.860 178.137 176.300 -0.037 0.000 1.067 329 M CA 1.344 56.617 55.300 -0.045 0.000 1.131 329 M CB 0.090 32.623 32.600 -0.110 0.000 1.368 329 M HN 0.028 nan 8.290 nan 0.000 0.416 330 R N 0.244 120.704 120.500 -0.068 0.000 2.103 330 R HA -0.112 4.225 4.340 -0.004 0.000 0.242 330 R C 1.923 178.236 176.300 0.020 0.000 1.142 330 R CA 1.623 57.704 56.100 -0.031 0.000 0.960 330 R CB -0.595 29.683 30.300 -0.037 0.000 0.858 330 R HN 0.491 nan 8.270 nan 0.000 0.439 331 A N 0.145 122.969 122.820 0.008 0.000 2.278 331 A HA 0.232 4.550 4.320 -0.004 0.000 0.212 331 A C 1.225 178.823 177.584 0.025 0.000 1.213 331 A CA 0.517 52.563 52.037 0.015 0.000 0.840 331 A CB -0.200 18.801 19.000 0.002 0.000 0.866 331 A HN 0.442 nan 8.150 nan 0.000 0.489 332 G N -0.306 108.518 108.800 0.039 0.000 2.305 332 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.287 332 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.287 332 G C 0.344 175.257 174.900 0.021 0.000 1.036 332 G CA 0.672 45.800 45.100 0.047 0.000 0.887 332 G HN 0.672 nan 8.290 nan 0.000 0.505 333 Q N -1.053 118.748 119.800 0.002 0.000 2.204 333 Q HA 0.394 4.732 4.340 -0.004 0.000 0.209 333 Q C 0.897 176.871 176.000 -0.043 0.000 0.861 333 Q CA 0.010 55.801 55.803 -0.020 0.000 0.971 333 Q CB 0.737 29.458 28.738 -0.028 0.000 1.095 333 Q HN 0.695 nan 8.270 nan 0.000 0.486 334 I N 1.158 121.713 120.570 -0.026 0.000 2.359 334 I HA 0.150 4.317 4.170 -0.004 0.000 0.294 334 I C 0.175 176.276 176.117 -0.027 0.000 0.987 334 I CA -0.554 60.721 61.300 -0.040 0.000 1.225 334 I CB 1.482 39.480 38.000 -0.003 0.000 1.366 334 I HN 0.061 nan 8.210 nan 0.000 0.466 335 E N 5.723 125.898 120.200 -0.041 0.000 2.044 335 E HA 0.411 4.758 4.350 -0.004 0.000 0.282 335 E C 0.648 177.253 176.600 0.007 0.000 1.031 335 E CA 0.295 56.702 56.400 0.012 0.000 0.824 335 E CB 0.505 30.253 29.700 0.080 0.000 1.076 335 E HN 0.857 nan 8.360 nan 0.000 0.395 336 G N 4.557 113.251 108.800 -0.176 0.000 2.609 336 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.288 336 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.288 336 G C -0.205 174.575 174.900 -0.201 0.000 1.211 336 G CA 0.359 45.127 45.100 -0.553 0.000 0.963 336 G HN 0.605 nan 8.290 nan 0.000 0.541 337 R N -0.155 120.294 120.500 -0.085 0.000 2.744 337 R HA 0.805 5.142 4.340 -0.004 0.000 0.279 337 R C -0.814 175.540 176.300 0.090 0.000 0.977 337 R CA -0.788 55.345 56.100 0.055 0.000 0.906 337 R CB 1.176 31.547 30.300 0.118 0.000 1.197 337 R HN 0.569 nan 8.270 nan 0.000 0.463 338 I N 3.377 123.995 120.570 0.082 0.000 2.354 338 I HA 0.383 4.550 4.170 -0.004 0.000 0.292 338 I C -0.710 175.435 176.117 0.046 0.000 0.989 338 I CA -0.994 60.351 61.300 0.075 0.000 1.188 338 I CB 1.888 39.911 38.000 0.037 0.000 1.342 338 I HN 0.208 nan 8.210 nan 0.000 0.457 339 V N 7.475 127.412 119.914 0.039 0.000 2.409 339 V HA 0.361 4.478 4.120 -0.004 0.000 0.291 339 V C 0.212 176.304 176.094 -0.003 0.000 1.020 339 V CA -0.672 61.643 62.300 0.025 0.000 0.848 339 V CB 1.661 33.506 31.823 0.038 0.000 0.990 339 V HN 0.494 nan 8.190 nan 0.000 0.430 340 L N 4.521 125.724 121.223 -0.034 0.000 2.426 340 L HA 0.389 4.726 4.340 -0.004 0.000 0.271 340 L C 0.409 177.252 176.870 -0.045 0.000 1.169 340 L CA 0.107 54.908 54.840 -0.065 0.000 0.836 340 L CB 0.381 42.363 42.059 -0.129 0.000 1.112 340 L HN 0.627 nan 8.230 nan 0.000 0.465 341 E N 3.375 123.549 120.200 -0.043 0.000 2.165 341 E HA 0.382 4.730 4.350 -0.004 0.000 0.266 341 E C -0.632 175.938 176.600 -0.049 0.000 0.889 341 E CA -0.788 55.590 56.400 -0.036 0.000 0.756 341 E CB 1.986 31.679 29.700 -0.011 0.000 1.131 341 E HN 0.414 nan 8.360 nan 0.000 0.411 342 M N 0.000 119.559 119.600 -0.069 0.000 2.572 342 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 342 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 342 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 342 M HN 0.000 nan 8.290 nan 0.000 0.411