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 1h2e_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATTLYLTRHG ETKWNVERRM QGWQDSPLTE KGRQDAMRLG KRLEAVELAA DATA SEQUENCE IYTSTSGRAL ETAEIVRGGR LIPIYQDERL REIHLGDWEG KTHDEIRQMD DATA SEQUENCE PIAFDHFWQA PHLYAPQRGE RFCDVQQRAL EAVQSIVDRH EGETVLIVTH DATA SEQUENCE GVVLKTLMAA FKDTPLDHLW SPPYMYGTSV TIIEVDGGTF HVAVEGDVSH DATA SEQUENCE IEEVKEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 T N 1.655 116.217 114.554 0.013 0.000 2.933 3 T HA 0.670 5.020 4.350 -0.001 0.000 0.305 3 T C -0.391 174.340 174.700 0.051 0.000 1.092 3 T CA -0.350 61.781 62.100 0.052 0.000 1.008 3 T CB 1.865 70.777 68.868 0.073 0.000 1.102 3 T HN 0.536 nan 8.240 nan 0.000 0.469 4 T N 3.544 118.145 114.554 0.077 0.000 2.758 4 T HA 0.583 4.933 4.350 -0.001 0.000 0.285 4 T C -0.404 174.368 174.700 0.120 0.000 0.981 4 T CA -0.544 61.604 62.100 0.081 0.000 0.965 4 T CB 0.236 69.175 68.868 0.118 0.000 0.927 4 T HN 0.312 nan 8.240 nan 0.000 0.448 5 L N 3.843 125.106 121.223 0.066 0.000 2.305 5 L HA 0.499 4.839 4.340 -0.001 0.000 0.284 5 L C -1.011 175.896 176.870 0.061 0.000 1.013 5 L CA -1.056 53.843 54.840 0.099 0.000 0.819 5 L CB 1.008 43.104 42.059 0.062 0.000 1.227 5 L HN 0.592 nan 8.230 nan 0.000 0.417 6 Y N 4.019 124.334 120.300 0.025 0.000 2.328 6 Y HA 0.534 5.083 4.550 -0.001 0.000 0.337 6 Y C -0.032 175.891 175.900 0.039 0.000 1.008 6 Y CA -0.353 57.761 58.100 0.023 0.000 1.129 6 Y CB 1.355 39.822 38.460 0.011 0.000 1.185 6 Y HN 0.344 nan 8.280 nan 0.000 0.476 7 L N 3.242 124.546 121.223 0.135 0.000 2.346 7 L HA 0.743 5.083 4.340 -0.001 0.000 0.276 7 L C 0.020 176.957 176.870 0.111 0.000 1.006 7 L CA -0.592 54.319 54.840 0.118 0.000 0.817 7 L CB 2.212 44.331 42.059 0.099 0.000 1.272 7 L HN 0.561 nan 8.230 nan 0.000 0.421 8 T N 1.571 116.183 114.554 0.097 0.000 2.816 8 T HA 0.452 4.802 4.350 -0.001 0.000 0.299 8 T C -1.277 173.450 174.700 0.044 0.000 1.230 8 T CA -0.629 61.521 62.100 0.083 0.000 1.007 8 T CB 2.348 71.272 68.868 0.092 0.000 1.289 8 T HN 0.650 nan 8.240 nan 0.000 0.508 9 R N 0.905 121.417 120.500 0.020 0.000 2.604 9 R HA 0.534 4.873 4.340 -0.001 0.000 0.287 9 R C -0.206 176.032 176.300 -0.103 0.000 0.970 9 R CA -0.584 55.480 56.100 -0.060 0.000 0.946 9 R CB 0.655 30.899 30.300 -0.094 0.000 1.127 9 R HN 0.937 nan 8.270 nan 0.000 0.473 10 H N 0.519 119.561 119.070 -0.045 0.000 2.913 10 H HA 0.214 4.769 4.556 -0.001 0.000 0.365 10 H C 0.379 175.741 175.328 0.055 0.000 1.155 10 H CA 0.130 56.167 56.048 -0.019 0.000 1.417 10 H CB 0.319 30.046 29.762 -0.059 0.000 1.386 10 H HN 0.721 nan 8.280 nan 0.000 0.614 11 G N 0.658 109.543 108.800 0.141 0.000 2.606 11 G HA2 0.064 4.023 3.960 -0.001 0.000 0.252 11 G HA3 0.064 4.023 3.960 -0.001 0.000 0.252 11 G C -0.504 174.525 174.900 0.214 0.000 1.206 11 G CA -0.573 44.599 45.100 0.120 0.000 0.861 11 G HN 0.937 nan 8.290 nan 0.000 0.561 12 E N -0.478 119.812 120.200 0.151 0.000 2.529 12 E HA 0.126 4.476 4.350 -0.001 0.000 0.259 12 E C 0.728 177.455 176.600 0.213 0.000 0.966 12 E CA 0.351 56.864 56.400 0.189 0.000 0.937 12 E CB 0.269 30.055 29.700 0.142 0.000 0.923 12 E HN 0.529 nan 8.360 nan 0.000 0.468 13 T N 1.072 115.777 114.554 0.252 0.000 2.938 13 T HA 0.247 4.597 4.350 -0.001 0.000 0.285 13 T C 0.962 175.765 174.700 0.172 0.000 1.028 13 T CA -0.809 61.394 62.100 0.172 0.000 1.005 13 T CB 1.479 70.422 68.868 0.125 0.000 1.157 13 T HN 0.551 nan 8.240 nan 0.000 0.550 14 K N -0.691 119.791 120.400 0.137 0.000 2.057 14 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 14 K C 1.566 178.371 176.600 0.341 0.000 1.049 14 K CA 1.283 57.686 56.287 0.193 0.000 0.931 14 K CB -0.148 32.450 32.500 0.164 0.000 0.714 14 K HN 0.680 nan 8.250 nan 0.000 0.440 15 W N 1.543 122.890 121.300 0.079 0.000 2.425 15 W HA -0.003 4.657 4.660 -0.001 0.000 0.277 15 W C 1.570 178.145 176.519 0.094 0.000 1.231 15 W CA 0.719 58.112 57.345 0.079 0.000 1.248 15 W CB -0.996 28.520 29.460 0.092 0.000 1.117 15 W HN 0.276 nan 8.180 nan 0.000 0.568 16 N N -0.306 118.603 118.700 0.349 0.000 2.084 16 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 16 N C 1.686 177.298 175.510 0.171 0.000 1.030 16 N CA 1.875 55.087 53.050 0.270 0.000 0.849 16 N CB -0.476 38.181 38.487 0.283 0.000 1.012 16 N HN -0.173 nan 8.380 nan 0.000 0.423 17 V N 1.653 121.661 119.914 0.157 0.000 2.343 17 V HA -0.189 3.931 4.120 -0.001 0.000 0.247 17 V C 1.452 177.577 176.094 0.052 0.000 1.051 17 V CA 1.649 64.007 62.300 0.096 0.000 1.036 17 V CB -0.396 31.485 31.823 0.096 0.000 0.654 17 V HN 0.344 nan 8.190 nan 0.000 0.451 18 E N -0.550 119.691 120.200 0.069 0.000 2.502 18 E HA 0.044 4.394 4.350 -0.001 0.000 0.194 18 E C 0.575 177.125 176.600 -0.084 0.000 1.062 18 E CA -0.231 56.166 56.400 -0.005 0.000 0.867 18 E CB 0.016 29.716 29.700 0.000 0.000 0.888 18 E HN 0.302 nan 8.360 nan 0.000 0.510 19 R N 0.826 121.282 120.500 -0.074 0.000 3.525 19 R HA -0.178 4.161 4.340 -0.001 0.000 0.276 19 R C -0.752 175.420 176.300 -0.213 0.000 1.116 19 R CA 0.517 56.485 56.100 -0.221 0.000 0.745 19 R CB -1.747 28.302 30.300 -0.419 0.000 1.185 19 R HN 0.124 nan 8.270 nan 0.000 0.454 20 R N 0.269 120.720 120.500 -0.082 0.000 2.346 20 R HA 0.356 4.696 4.340 -0.001 0.000 0.311 20 R C 0.183 176.534 176.300 0.084 0.000 0.983 20 R CA -0.920 55.087 56.100 -0.156 0.000 0.880 20 R CB 0.869 30.824 30.300 -0.574 0.000 1.100 20 R HN -0.034 nan 8.270 nan 0.000 0.453 21 M N 3.272 122.953 119.600 0.135 0.000 2.219 21 M HA 0.026 4.506 4.480 -0.001 0.000 0.353 21 M C 0.878 177.410 176.300 0.387 0.000 1.304 21 M CA 0.796 56.273 55.300 0.295 0.000 1.115 21 M CB 0.865 33.640 32.600 0.291 0.000 1.664 21 M HN 0.614 nan 8.290 nan 0.000 0.459 22 Q N 2.125 122.219 119.800 0.490 0.000 2.159 22 Q HA 0.243 4.583 4.340 -0.001 0.000 0.194 22 Q C 1.373 177.606 176.000 0.388 0.000 0.968 22 Q CA 0.703 56.842 55.803 0.561 0.000 0.837 22 Q CB 0.101 29.087 28.738 0.414 0.000 0.920 22 Q HN 1.066 nan 8.270 nan 0.000 0.485 23 G N 0.913 109.894 108.800 0.303 0.000 2.596 23 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.304 23 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.304 23 G C 0.039 175.141 174.900 0.337 0.000 1.189 23 G CA 0.407 45.672 45.100 0.275 0.000 0.986 23 G HN 0.421 nan 8.290 nan 0.000 0.548 24 W N 2.577 123.903 121.300 0.043 0.000 2.905 24 W HA 0.337 4.996 4.660 -0.001 0.000 0.251 24 W C 1.989 178.491 176.519 -0.028 0.000 1.305 24 W CA 0.467 57.761 57.345 -0.086 0.000 1.465 24 W CB -0.355 28.935 29.460 -0.284 0.000 1.122 24 W HN 0.514 nan 8.180 nan 0.000 0.659 25 Q N 0.170 120.136 119.800 0.277 0.000 2.318 25 Q HA 0.256 4.596 4.340 -0.001 0.000 0.222 25 Q C -0.687 175.302 176.000 -0.018 0.000 1.003 25 Q CA 0.066 55.967 55.803 0.164 0.000 0.936 25 Q CB 1.120 30.055 28.738 0.329 0.000 1.204 25 Q HN -0.193 nan 8.270 nan 0.000 0.524 26 D N -1.040 119.215 120.400 -0.243 0.000 2.559 26 D HA 0.544 5.183 4.640 -0.001 0.000 0.250 26 D C -1.712 174.174 176.300 -0.689 0.000 1.135 26 D CA -0.342 53.446 54.000 -0.352 0.000 0.955 26 D CB 2.215 42.898 40.800 -0.196 0.000 1.442 26 D HN 0.329 nan 8.370 nan 0.000 0.471 27 S N 0.226 115.586 115.700 -0.567 0.000 2.537 27 S HA 0.649 5.119 4.470 -0.001 0.000 0.270 27 S C -2.899 171.537 174.600 -0.272 0.000 1.142 27 S CA -1.195 56.645 58.200 -0.599 0.000 0.870 27 S CB 1.707 64.349 63.200 -0.930 0.000 1.112 27 S HN 0.322 nan 8.310 nan 0.000 0.466 28 P HA 0.240 nan 4.420 nan 0.000 0.271 28 P C -0.400 176.887 177.300 -0.022 0.000 1.218 28 P CA -0.393 62.661 63.100 -0.078 0.000 0.780 28 P CB 0.363 32.033 31.700 -0.050 0.000 0.901 29 L N 1.636 122.865 121.223 0.010 0.000 2.467 29 L HA 0.135 4.474 4.340 -0.001 0.000 0.270 29 L C 1.680 178.582 176.870 0.054 0.000 1.205 29 L CA 0.099 54.973 54.840 0.056 0.000 0.828 29 L CB -0.051 42.047 42.059 0.064 0.000 1.101 29 L HN 0.520 nan 8.230 nan 0.000 0.479 30 T N -2.371 112.227 114.554 0.073 0.000 2.862 30 T HA 0.131 4.481 4.350 -0.001 0.000 0.276 30 T C 0.784 175.516 174.700 0.055 0.000 0.974 30 T CA -0.652 61.487 62.100 0.064 0.000 0.966 30 T CB 1.515 70.429 68.868 0.076 0.000 1.072 30 T HN 0.605 nan 8.240 nan 0.000 0.538 31 E N 0.368 120.595 120.200 0.045 0.000 2.085 31 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 31 E C 1.991 178.616 176.600 0.042 0.000 0.994 31 E CA 1.497 57.920 56.400 0.038 0.000 0.801 31 E CB -0.296 29.423 29.700 0.031 0.000 0.743 31 E HN 0.639 nan 8.360 nan 0.000 0.453 32 K N -0.262 120.166 120.400 0.048 0.000 2.057 32 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 32 K C 2.088 178.724 176.600 0.060 0.000 1.050 32 K CA 1.331 57.647 56.287 0.049 0.000 0.935 32 K CB -0.648 31.883 32.500 0.051 0.000 0.715 32 K HN 0.285 nan 8.250 nan 0.000 0.439 33 G N 1.252 110.097 108.800 0.074 0.000 2.440 33 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 33 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 33 G C 1.649 176.595 174.900 0.077 0.000 1.154 33 G CA 0.500 45.654 45.100 0.089 0.000 0.767 33 G HN 0.323 nan 8.290 nan 0.000 0.552 34 R N -0.402 120.135 120.500 0.062 0.000 2.092 34 R HA -0.022 4.317 4.340 -0.001 0.000 0.231 34 R C 2.783 179.111 176.300 0.047 0.000 1.119 34 R CA 1.082 57.211 56.100 0.050 0.000 0.970 34 R CB -0.208 30.114 30.300 0.038 0.000 0.864 34 R HN 0.290 nan 8.270 nan 0.000 0.440 35 Q N 0.650 120.478 119.800 0.046 0.000 2.084 35 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 35 Q C 1.535 177.569 176.000 0.057 0.000 0.978 35 Q CA 1.352 57.181 55.803 0.043 0.000 0.844 35 Q CB -0.169 28.591 28.738 0.036 0.000 0.898 35 Q HN 0.335 nan 8.270 nan 0.000 0.426 36 D N 0.496 120.935 120.400 0.066 0.000 2.117 36 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 36 D C 1.751 178.124 176.300 0.123 0.000 0.982 36 D CA 1.370 55.424 54.000 0.091 0.000 0.828 36 D CB -0.119 40.730 40.800 0.082 0.000 0.967 36 D HN 0.220 nan 8.370 nan 0.000 0.464 37 A N 0.607 123.482 122.820 0.091 0.000 1.933 37 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 37 A C 2.267 179.884 177.584 0.055 0.000 1.175 37 A CA 1.380 53.462 52.037 0.075 0.000 0.628 37 A CB -0.554 18.481 19.000 0.058 0.000 0.814 37 A HN 0.152 nan 8.150 nan 0.000 0.444 38 M N -1.042 118.588 119.600 0.050 0.000 2.117 38 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 38 M C 2.330 178.655 176.300 0.042 0.000 1.065 38 M CA 1.333 56.654 55.300 0.034 0.000 1.114 38 M CB -0.312 32.306 32.600 0.031 0.000 1.361 38 M HN 0.267 nan 8.290 nan 0.000 0.408 39 R N 0.168 120.716 120.500 0.080 0.000 2.096 39 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 39 R C 2.180 178.532 176.300 0.087 0.000 1.127 39 R CA 1.231 57.400 56.100 0.115 0.000 0.968 39 R CB -0.970 29.442 30.300 0.185 0.000 0.861 39 R HN 0.331 nan 8.270 nan 0.000 0.440 40 L N 0.442 121.703 121.223 0.064 0.000 2.109 40 L HA 0.039 4.379 4.340 -0.001 0.000 0.207 40 L C 2.126 178.926 176.870 -0.117 0.000 1.086 40 L CA 1.984 56.731 54.840 -0.155 0.000 0.760 40 L CB -1.007 41.006 42.059 -0.077 0.000 0.910 40 L HN 0.156 nan 8.230 nan 0.000 0.437 41 G N -0.703 108.067 108.800 -0.050 0.000 2.422 41 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 41 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 41 G C 1.681 176.547 174.900 -0.056 0.000 1.146 41 G CA 0.971 46.038 45.100 -0.054 0.000 0.769 41 G HN 0.363 nan 8.290 nan 0.000 0.547 42 K N 0.790 121.168 120.400 -0.037 0.000 2.103 42 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 42 K C 2.402 178.977 176.600 -0.042 0.000 1.052 42 K CA 1.100 57.370 56.287 -0.028 0.000 0.945 42 K CB -0.352 32.146 32.500 -0.003 0.000 0.722 42 K HN 0.268 nan 8.250 nan 0.000 0.443 43 R N 0.033 120.493 120.500 -0.066 0.000 2.120 43 R HA -0.024 4.315 4.340 -0.001 0.000 0.234 43 R C 1.214 177.461 176.300 -0.089 0.000 1.123 43 R CA 1.379 57.432 56.100 -0.079 0.000 0.975 43 R CB -0.101 30.099 30.300 -0.166 0.000 0.866 43 R HN 0.244 nan 8.270 nan 0.000 0.446 44 L N 1.109 122.259 121.223 -0.122 0.000 2.628 44 L HA 0.110 4.450 4.340 -0.001 0.000 0.229 44 L C 1.778 178.571 176.870 -0.130 0.000 1.137 44 L CA -0.031 54.712 54.840 -0.163 0.000 0.909 44 L CB 0.026 41.950 42.059 -0.225 0.000 1.137 44 L HN 0.317 nan 8.230 nan 0.000 0.470 45 E N 1.386 121.535 120.200 -0.086 0.000 2.209 45 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 45 E C 1.903 178.466 176.600 -0.060 0.000 0.993 45 E CA 1.441 57.801 56.400 -0.065 0.000 0.819 45 E CB -0.028 29.646 29.700 -0.044 0.000 0.745 45 E HN 0.420 nan 8.360 nan 0.000 0.477 46 A N 1.252 124.038 122.820 -0.057 0.000 2.220 46 A HA 0.218 4.537 4.320 -0.001 0.000 0.211 46 A C 0.929 178.481 177.584 -0.055 0.000 1.176 46 A CA -0.196 51.815 52.037 -0.043 0.000 0.834 46 A CB 0.360 19.346 19.000 -0.023 0.000 0.868 46 A HN 0.104 nan 8.150 nan 0.000 0.488 47 V N 2.412 122.267 119.914 -0.099 0.000 2.488 47 V HA 0.109 4.229 4.120 -0.001 0.000 0.277 47 V C -0.271 175.751 176.094 -0.119 0.000 1.046 47 V CA -0.518 61.702 62.300 -0.133 0.000 0.986 47 V CB 0.948 32.585 31.823 -0.311 0.000 0.989 47 V HN 0.367 nan 8.190 nan 0.000 0.475 48 E N 5.724 125.881 120.200 -0.072 0.000 1.865 48 E HA 0.242 4.592 4.350 -0.001 0.000 0.269 48 E C -0.519 176.046 176.600 -0.058 0.000 1.177 48 E CA -0.006 56.363 56.400 -0.051 0.000 0.932 48 E CB 0.425 30.115 29.700 -0.017 0.000 1.066 48 E HN 0.503 nan 8.360 nan 0.000 0.405 49 L N 1.481 122.652 121.223 -0.086 0.000 2.281 49 L HA 0.240 4.579 4.340 -0.001 0.000 0.285 49 L C 1.370 178.210 176.870 -0.051 0.000 1.074 49 L CA -0.415 54.373 54.840 -0.086 0.000 0.817 49 L CB 1.168 43.153 42.059 -0.123 0.000 1.168 49 L HN 0.420 nan 8.230 nan 0.000 0.434 50 A N 3.311 126.113 122.820 -0.030 0.000 2.072 50 A HA 0.537 4.857 4.320 -0.001 0.000 0.216 50 A C 0.891 178.475 177.584 0.000 0.000 1.156 50 A CA 1.099 53.145 52.037 0.015 0.000 0.701 50 A CB 0.038 19.091 19.000 0.089 0.000 0.816 50 A HN 0.798 nan 8.150 nan 0.000 0.458 51 A N -1.548 121.226 122.820 -0.077 0.000 2.566 51 A HA 0.645 4.965 4.320 -0.001 0.000 0.290 51 A C -1.531 175.976 177.584 -0.129 0.000 1.071 51 A CA -0.476 51.494 52.037 -0.112 0.000 0.658 51 A CB 0.378 19.377 19.000 -0.001 0.000 1.285 51 A HN 0.258 nan 8.150 nan 0.000 0.427 52 I N 0.674 121.110 120.570 -0.224 0.000 2.466 52 I HA 0.444 4.613 4.170 -0.001 0.000 0.289 52 I C -1.533 174.454 176.117 -0.215 0.000 1.026 52 I CA -0.361 60.862 61.300 -0.128 0.000 1.078 52 I CB 1.849 39.777 38.000 -0.120 0.000 1.249 52 I HN 0.652 nan 8.210 nan 0.000 0.429 53 Y N 3.641 123.981 120.300 0.068 0.000 2.377 53 Y HA 0.598 5.148 4.550 -0.001 0.000 0.339 53 Y C 0.456 176.397 175.900 0.068 0.000 1.011 53 Y CA -0.370 57.797 58.100 0.112 0.000 1.093 53 Y CB 2.231 40.768 38.460 0.128 0.000 1.201 53 Y HN 0.409 nan 8.280 nan 0.000 0.455 54 T N 1.236 115.899 114.554 0.182 0.000 2.883 54 T HA 0.469 4.818 4.350 -0.001 0.000 0.301 54 T C -0.530 174.242 174.700 0.119 0.000 1.158 54 T CA -0.750 61.418 62.100 0.114 0.000 1.007 54 T CB 0.892 69.789 68.868 0.048 0.000 1.186 54 T HN 0.713 nan 8.240 nan 0.000 0.499 55 S N 0.911 116.678 115.700 0.113 0.000 2.624 55 S HA 0.231 4.701 4.470 -0.001 0.000 0.263 55 S C 1.563 176.206 174.600 0.071 0.000 1.287 55 S CA 0.461 58.737 58.200 0.125 0.000 0.990 55 S CB 0.559 63.923 63.200 0.273 0.000 0.950 55 S HN 0.979 nan 8.310 nan 0.000 0.561 56 T N -0.840 113.718 114.554 0.006 0.000 3.160 56 T HA 0.117 4.467 4.350 -0.001 0.000 0.257 56 T C 0.644 175.321 174.700 -0.037 0.000 1.147 56 T CA 0.034 62.113 62.100 -0.035 0.000 1.064 56 T CB -0.592 68.218 68.868 -0.097 0.000 0.949 56 T HN 0.427 nan 8.240 nan 0.000 0.526 57 S N 1.420 117.125 115.700 0.008 0.000 2.549 57 S HA 0.428 4.898 4.470 -0.001 0.000 0.283 57 S C 1.817 176.415 174.600 -0.002 0.000 1.320 57 S CA -0.227 57.977 58.200 0.007 0.000 1.058 57 S CB 0.932 64.197 63.200 0.108 0.000 0.882 57 S HN 0.537 nan 8.310 nan 0.000 0.498 58 G N 3.278 112.054 108.800 -0.040 0.000 2.469 58 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.219 58 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.219 58 G C 1.512 176.387 174.900 -0.042 0.000 1.150 58 G CA 1.021 46.094 45.100 -0.046 0.000 0.763 58 G HN 0.822 nan 8.290 nan 0.000 0.561 59 R N 0.402 120.860 120.500 -0.069 0.000 2.120 59 R HA 0.210 4.550 4.340 -0.001 0.000 0.234 59 R C 2.613 178.905 176.300 -0.013 0.000 1.123 59 R CA 1.490 57.541 56.100 -0.082 0.000 0.975 59 R CB -0.564 29.576 30.300 -0.268 0.000 0.866 59 R HN 0.263 nan 8.270 nan 0.000 0.446 60 A N 1.853 124.667 122.820 -0.009 0.000 1.872 60 A HA -0.047 4.273 4.320 -0.001 0.000 0.214 60 A C 2.173 179.765 177.584 0.012 0.000 1.187 60 A CA 0.875 52.914 52.037 0.003 0.000 0.614 60 A CB -0.432 18.550 19.000 -0.029 0.000 0.826 60 A HN 0.295 nan 8.150 nan 0.000 0.442 61 L N 0.064 121.289 121.223 0.004 0.000 2.046 61 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 61 L C 2.214 179.079 176.870 -0.009 0.000 1.077 61 L CA 2.766 57.602 54.840 -0.007 0.000 0.747 61 L CB -0.672 41.377 42.059 -0.016 0.000 0.896 61 L HN 0.486 nan 8.230 nan 0.000 0.432 62 E N -1.049 119.148 120.200 -0.004 0.000 2.085 62 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 62 E C 2.022 178.630 176.600 0.012 0.000 0.994 62 E CA 1.954 58.354 56.400 0.000 0.000 0.801 62 E CB -0.298 29.404 29.700 0.002 0.000 0.743 62 E HN 0.538 nan 8.360 nan 0.000 0.453 63 T N -0.046 114.526 114.554 0.030 0.000 2.777 63 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 63 T C 1.800 176.510 174.700 0.016 0.000 1.040 63 T CA 1.310 63.435 62.100 0.041 0.000 1.141 63 T CB -0.438 68.473 68.868 0.072 0.000 0.868 63 T HN 0.340 nan 8.240 nan 0.000 0.444 64 A N 1.608 124.431 122.820 0.005 0.000 1.933 64 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 64 A C 2.182 179.747 177.584 -0.032 0.000 1.175 64 A CA 1.640 53.667 52.037 -0.016 0.000 0.628 64 A CB -0.508 18.478 19.000 -0.023 0.000 0.814 64 A HN 0.581 nan 8.150 nan 0.000 0.444 65 E N -0.359 119.823 120.200 -0.029 0.000 2.072 65 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 65 E C 1.873 178.457 176.600 -0.027 0.000 0.985 65 E CA 1.140 57.519 56.400 -0.035 0.000 0.801 65 E CB -0.268 29.414 29.700 -0.031 0.000 0.750 65 E HN 0.701 nan 8.360 nan 0.000 0.452 66 I N 0.660 121.222 120.570 -0.014 0.000 2.252 66 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 66 I C 2.336 178.444 176.117 -0.015 0.000 1.102 66 I CA 0.730 62.026 61.300 -0.008 0.000 1.385 66 I CB -0.158 37.847 38.000 0.008 0.000 1.064 66 I HN -0.009 nan 8.210 nan 0.000 0.414 67 V N 0.880 120.783 119.914 -0.018 0.000 2.343 67 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 67 V C 2.636 178.701 176.094 -0.048 0.000 1.051 67 V CA 1.978 64.259 62.300 -0.032 0.000 1.036 67 V CB -0.759 31.044 31.823 -0.034 0.000 0.654 67 V HN 0.416 nan 8.190 nan 0.000 0.451 68 R N 0.615 121.084 120.500 -0.051 0.000 2.081 68 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 68 R C 1.606 177.875 176.300 -0.051 0.000 1.131 68 R CA 1.174 57.237 56.100 -0.062 0.000 0.960 68 R CB -0.627 29.631 30.300 -0.071 0.000 0.856 68 R HN 0.566 nan 8.270 nan 0.000 0.436 69 G N -0.668 108.107 108.800 -0.040 0.000 2.395 69 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.300 69 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.300 69 G C 0.741 175.621 174.900 -0.034 0.000 0.998 69 G CA 0.720 45.801 45.100 -0.032 0.000 1.046 69 G HN 0.894 nan 8.290 nan 0.000 0.513 70 G N -1.507 107.270 108.800 -0.038 0.000 2.205 70 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.261 70 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.261 70 G C 0.691 175.567 174.900 -0.041 0.000 0.980 70 G CA 0.901 45.979 45.100 -0.037 0.000 0.632 70 G HN 1.032 nan 8.290 nan 0.000 0.533 71 R N -0.513 119.959 120.500 -0.046 0.000 2.694 71 R HA 0.401 4.740 4.340 -0.001 0.000 0.268 71 R C 0.458 176.726 176.300 -0.055 0.000 1.061 71 R CA -0.507 55.564 56.100 -0.048 0.000 1.133 71 R CB 0.435 30.702 30.300 -0.055 0.000 1.020 71 R HN 0.212 nan 8.270 nan 0.000 0.475 72 L N 4.691 125.884 121.223 -0.049 0.000 2.395 72 L HA 0.266 4.606 4.340 -0.001 0.000 0.268 72 L C -0.978 175.855 176.870 -0.061 0.000 1.223 72 L CA 0.836 55.646 54.840 -0.050 0.000 1.093 72 L CB -0.469 41.569 42.059 -0.036 0.000 1.349 72 L HN 0.405 nan 8.230 nan 0.000 0.427 73 I N 5.602 126.120 120.570 -0.086 0.000 2.571 73 I HA 0.389 4.558 4.170 -0.001 0.000 0.289 73 I C -2.263 173.748 176.117 -0.177 0.000 1.115 73 I CA -1.654 59.580 61.300 -0.111 0.000 1.045 73 I CB 2.307 40.241 38.000 -0.110 0.000 1.238 73 I HN 0.356 nan 8.210 nan 0.000 0.424 74 P HA 0.351 nan 4.420 nan 0.000 0.275 74 P C -0.847 176.089 177.300 -0.608 0.000 1.228 74 P CA -0.066 62.768 63.100 -0.443 0.000 0.786 74 P CB 1.537 32.909 31.700 -0.546 0.000 0.927 75 I N 3.028 123.239 120.570 -0.598 0.000 2.378 75 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 75 I C -0.452 175.310 176.117 -0.591 0.000 0.992 75 I CA -0.854 60.151 61.300 -0.492 0.000 1.154 75 I CB 0.974 38.825 38.000 -0.249 0.000 1.315 75 I HN 0.272 nan 8.210 nan 0.000 0.448 76 Y N 4.441 124.565 120.300 -0.295 0.000 2.393 76 Y HA 0.445 4.995 4.550 -0.001 0.000 0.341 76 Y C -0.126 175.733 175.900 -0.069 0.000 0.988 76 Y CA -0.833 57.139 58.100 -0.213 0.000 1.078 76 Y CB 1.523 39.763 38.460 -0.367 0.000 1.203 76 Y HN 0.435 nan 8.280 nan 0.000 0.453 77 Q N 2.188 122.081 119.800 0.155 0.000 2.282 77 Q HA 0.387 4.727 4.340 -0.001 0.000 0.260 77 Q C -1.366 174.717 176.000 0.138 0.000 0.964 77 Q CA -0.863 55.011 55.803 0.117 0.000 0.880 77 Q CB 2.204 30.971 28.738 0.050 0.000 1.286 77 Q HN 0.510 nan 8.270 nan 0.000 0.445 78 D N 1.276 121.752 120.400 0.126 0.000 2.788 78 D HA 0.119 4.759 4.640 -0.001 0.000 0.247 78 D C -0.236 176.082 176.300 0.030 0.000 1.236 78 D CA -0.337 53.720 54.000 0.095 0.000 0.898 78 D CB 1.692 42.579 40.800 0.146 0.000 1.401 78 D HN 0.411 nan 8.370 nan 0.000 0.549 79 E N 1.578 121.762 120.200 -0.027 0.000 2.209 79 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 79 E C 1.525 178.082 176.600 -0.072 0.000 0.993 79 E CA 1.010 57.344 56.400 -0.111 0.000 0.819 79 E CB 0.137 29.742 29.700 -0.157 0.000 0.745 79 E HN 0.391 nan 8.360 nan 0.000 0.477 80 R N -0.259 120.237 120.500 -0.005 0.000 2.285 80 R HA 0.016 4.355 4.340 -0.001 0.000 0.213 80 R C 1.278 177.610 176.300 0.054 0.000 1.068 80 R CA 0.535 56.651 56.100 0.027 0.000 1.004 80 R CB -0.024 30.294 30.300 0.029 0.000 0.873 80 R HN 0.207 nan 8.270 nan 0.000 0.467 81 L N 0.106 121.369 121.223 0.066 0.000 2.607 81 L HA 0.144 4.484 4.340 -0.001 0.000 0.228 81 L C 0.489 177.470 176.870 0.185 0.000 1.123 81 L CA -0.122 54.791 54.840 0.121 0.000 0.890 81 L CB 0.069 42.209 42.059 0.134 0.000 1.103 81 L HN 0.015 nan 8.230 nan 0.000 0.468 82 R N 0.794 121.339 120.500 0.075 0.000 2.784 82 R HA 0.052 4.392 4.340 -0.001 0.000 0.266 82 R C 0.397 176.736 176.300 0.064 0.000 1.044 82 R CA -0.292 55.798 56.100 -0.016 0.000 1.151 82 R CB 0.497 30.604 30.300 -0.321 0.000 1.037 82 R HN -0.076 nan 8.270 nan 0.000 0.478 83 E N 1.622 121.696 120.200 -0.210 0.000 2.409 83 E HA 0.001 4.350 4.350 -0.001 0.000 0.257 83 E C -0.320 176.431 176.600 0.253 0.000 1.150 83 E CA -0.240 56.151 56.400 -0.016 0.000 0.942 83 E CB 0.473 30.051 29.700 -0.204 0.000 0.979 83 E HN 0.448 nan 8.360 nan 0.000 0.447 84 I N 2.941 123.642 120.570 0.218 0.000 2.752 84 I HA -0.082 4.087 4.170 -0.001 0.000 0.289 84 I C -0.145 176.026 176.117 0.090 0.000 1.197 84 I CA 0.024 61.424 61.300 0.166 0.000 1.432 84 I CB 0.271 38.344 38.000 0.122 0.000 1.359 84 I HN 0.536 nan 8.210 nan 0.000 0.571 85 H N 7.916 126.805 119.070 -0.302 0.000 2.878 85 H HA 0.227 4.783 4.556 -0.001 0.000 0.290 85 H C 0.026 175.096 175.328 -0.430 0.000 1.065 85 H CA -0.118 55.450 56.048 -0.798 0.000 1.477 85 H CB 0.770 29.665 29.762 -1.445 0.000 1.484 85 H HN 0.616 nan 8.280 nan 0.000 0.504 86 L N 5.014 126.127 121.223 -0.183 0.000 2.741 86 L HA 0.207 4.547 4.340 -0.001 0.000 0.237 86 L C 1.908 178.553 176.870 -0.375 0.000 1.178 86 L CA 0.206 54.893 54.840 -0.254 0.000 0.973 86 L CB -0.134 41.905 42.059 -0.034 0.000 1.255 86 L HN 0.928 nan 8.230 nan 0.000 0.498 87 G N 1.438 109.901 108.800 -0.562 0.000 2.678 87 G HA2 -0.467 3.493 3.960 -0.001 0.000 0.362 87 G HA3 -0.467 3.493 3.960 -0.001 0.000 0.362 87 G C 0.777 175.562 174.900 -0.192 0.000 1.169 87 G CA 1.089 45.912 45.100 -0.462 0.000 0.933 87 G HN 0.420 nan 8.290 nan 0.000 0.587 88 D N 0.035 120.326 120.400 -0.182 0.000 2.265 88 D HA -0.079 4.561 4.640 -0.001 0.000 0.208 88 D C 1.955 178.383 176.300 0.213 0.000 0.977 88 D CA 1.643 55.646 54.000 0.006 0.000 0.871 88 D CB -0.236 40.582 40.800 0.031 0.000 0.925 88 D HN 0.578 nan 8.370 nan 0.000 0.485 89 W N 1.611 122.875 121.300 -0.060 0.000 3.003 89 W HA 0.172 4.832 4.660 -0.000 0.000 0.257 89 W C 0.596 177.096 176.519 -0.032 0.000 1.308 89 W CA -0.666 56.647 57.345 -0.054 0.000 1.529 89 W CB -0.811 28.612 29.460 -0.061 0.000 1.115 89 W HN -0.036 nan 8.180 nan 0.000 0.659 90 E N 0.068 120.397 120.200 0.215 0.000 2.415 90 E HA 0.297 4.647 4.350 -0.001 0.000 0.263 90 E C 1.343 177.999 176.600 0.095 0.000 0.995 90 E CA 1.073 57.599 56.400 0.209 0.000 0.915 90 E CB 0.269 30.125 29.700 0.259 0.000 0.951 90 E HN 0.207 nan 8.360 nan 0.000 0.449 91 G N 3.131 111.860 108.800 -0.118 0.000 2.199 91 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.254 91 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.254 91 G C 0.062 174.652 174.900 -0.516 0.000 0.982 91 G CA 0.140 44.855 45.100 -0.642 0.000 0.632 91 G HN 0.430 nan 8.290 nan 0.000 0.529 92 K N 1.258 121.502 120.400 -0.260 0.000 2.123 92 K HA 0.604 4.923 4.320 -0.001 0.000 0.259 92 K C 0.843 177.324 176.600 -0.198 0.000 0.960 92 K CA -0.011 56.149 56.287 -0.212 0.000 0.872 92 K CB 1.414 33.835 32.500 -0.133 0.000 1.079 92 K HN 0.289 nan 8.250 nan 0.000 0.440 93 T N -2.181 112.250 114.554 -0.205 0.000 2.816 93 T HA 0.104 4.454 4.350 -0.001 0.000 0.282 93 T C 1.157 175.777 174.700 -0.134 0.000 0.993 93 T CA -0.212 61.785 62.100 -0.172 0.000 0.994 93 T CB 0.490 69.249 68.868 -0.183 0.000 1.025 93 T HN 0.594 nan 8.240 nan 0.000 0.529 94 H N 0.097 119.033 119.070 -0.223 0.000 2.352 94 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 94 H C 1.737 176.752 175.328 -0.522 0.000 1.097 94 H CA 1.385 57.215 56.048 -0.363 0.000 1.311 94 H CB 0.138 29.840 29.762 -0.100 0.000 1.377 94 H HN 0.661 nan 8.280 nan 0.000 0.504 95 D N 0.687 120.973 120.400 -0.190 0.000 2.117 95 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 95 D C 1.922 178.063 176.300 -0.265 0.000 0.987 95 D CA 1.025 54.895 54.000 -0.216 0.000 0.829 95 D CB -0.132 40.583 40.800 -0.142 0.000 0.961 95 D HN 0.578 nan 8.370 nan 0.000 0.460 96 E N 0.345 120.394 120.200 -0.253 0.000 2.110 96 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 96 E C 2.356 178.760 176.600 -0.328 0.000 0.988 96 E CA 0.487 56.745 56.400 -0.237 0.000 0.804 96 E CB 0.018 29.602 29.700 -0.193 0.000 0.745 96 E HN 0.329 nan 8.360 nan 0.000 0.458 97 I N 0.656 120.917 120.570 -0.515 0.000 2.353 97 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 97 I C 2.498 178.161 176.117 -0.757 0.000 1.119 97 I CA 0.800 61.636 61.300 -0.774 0.000 1.417 97 I CB -0.184 37.052 38.000 -1.272 0.000 1.078 97 I HN -0.021 nan 8.210 nan 0.000 0.421 98 R N 0.366 120.396 120.500 -0.784 0.000 2.159 98 R HA -0.197 4.142 4.340 -0.001 0.000 0.237 98 R C 2.119 178.252 176.300 -0.278 0.000 1.131 98 R CA 1.201 56.989 56.100 -0.521 0.000 0.982 98 R CB -0.065 29.996 30.300 -0.398 0.000 0.868 98 R HN 0.315 nan 8.270 nan 0.000 0.453 99 Q N -0.884 118.765 119.800 -0.252 0.000 2.331 99 Q HA 0.083 4.423 4.340 -0.001 0.000 0.203 99 Q C 1.643 177.571 176.000 -0.120 0.000 0.944 99 Q CA 0.986 56.697 55.803 -0.154 0.000 0.892 99 Q CB 0.300 28.957 28.738 -0.135 0.000 0.983 99 Q HN 0.294 nan 8.270 nan 0.000 0.482 100 M N -0.978 118.533 119.600 -0.149 0.000 2.257 100 M HA 0.011 4.490 4.480 -0.001 0.000 0.260 100 M C -0.124 176.170 176.300 -0.010 0.000 1.102 100 M CA 0.957 56.216 55.300 -0.068 0.000 1.169 100 M CB 0.563 33.131 32.600 -0.053 0.000 1.323 100 M HN -0.095 nan 8.290 nan 0.000 0.447 101 D N -0.490 119.901 120.400 -0.015 0.000 2.517 101 D HA 0.199 4.839 4.640 -0.001 0.000 0.263 101 D C -1.965 174.376 176.300 0.067 0.000 1.233 101 D CA -1.625 52.433 54.000 0.096 0.000 0.849 101 D CB 0.936 41.920 40.800 0.306 0.000 1.261 101 D HN -0.043 nan 8.370 nan 0.000 0.516 102 P HA -0.166 nan 4.420 nan 0.000 0.216 102 P C 1.720 179.059 177.300 0.065 0.000 1.153 102 P CA 0.865 63.977 63.100 0.020 0.000 0.858 102 P CB 0.727 32.420 31.700 -0.011 0.000 0.789 103 I N 0.046 120.627 120.570 0.018 0.000 2.202 103 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 103 I C 2.730 178.737 176.117 -0.184 0.000 1.091 103 I CA 1.499 62.728 61.300 -0.117 0.000 1.368 103 I CB -0.952 36.984 38.000 -0.106 0.000 1.058 103 I HN -0.088 nan 8.210 nan 0.000 0.410 104 A N 0.510 123.402 122.820 0.121 0.000 1.933 104 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 104 A C 2.275 180.215 177.584 0.594 0.000 1.175 104 A CA 1.348 53.633 52.037 0.414 0.000 0.628 104 A CB -0.998 18.353 19.000 0.585 0.000 0.814 104 A HN 0.454 nan 8.150 nan 0.000 0.444 105 F N 0.652 120.756 119.950 0.257 0.000 2.134 105 F HA -0.184 4.342 4.527 -0.000 0.000 0.299 105 F C 1.974 177.901 175.800 0.210 0.000 1.097 105 F CA 1.957 59.991 58.000 0.057 0.000 1.264 105 F CB -0.087 38.742 39.000 -0.285 0.000 1.001 105 F HN 0.372 nan 8.300 nan 0.000 0.479 106 D N -0.938 119.580 120.400 0.197 0.000 2.117 106 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 106 D C 2.131 178.553 176.300 0.203 0.000 0.987 106 D CA 1.600 55.680 54.000 0.133 0.000 0.829 106 D CB -0.162 40.677 40.800 0.065 0.000 0.961 106 D HN 0.279 nan 8.370 nan 0.000 0.460 107 H N -0.723 118.475 119.070 0.213 0.000 2.321 107 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 107 H C 1.873 177.321 175.328 0.200 0.000 1.087 107 H CA 1.100 57.267 56.048 0.198 0.000 1.319 107 H CB -1.064 28.846 29.762 0.248 0.000 1.379 107 H HN 0.257 nan 8.280 nan 0.000 0.501 108 F N 0.082 120.099 119.950 0.112 0.000 2.087 108 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 108 F C 1.786 177.471 175.800 -0.192 0.000 1.100 108 F CA 1.794 59.662 58.000 -0.220 0.000 1.226 108 F CB -0.314 38.308 39.000 -0.630 0.000 0.983 108 F HN 0.102 nan 8.300 nan 0.000 0.479 109 W N -1.155 120.176 121.300 0.052 0.000 2.630 109 W HA 0.076 4.736 4.660 -0.001 0.000 0.271 109 W C 2.261 178.726 176.519 -0.090 0.000 1.244 109 W CA 0.230 57.431 57.345 -0.241 0.000 1.353 109 W CB -0.301 28.909 29.460 -0.417 0.000 1.080 109 W HN -0.098 nan 8.180 nan 0.000 0.594 110 Q N -0.323 119.618 119.800 0.235 0.000 2.392 110 Q HA 0.320 4.659 4.340 -0.001 0.000 0.219 110 Q C 0.345 176.464 176.000 0.198 0.000 0.895 110 Q CA 0.660 56.585 55.803 0.204 0.000 0.929 110 Q CB 0.946 29.791 28.738 0.178 0.000 1.077 110 Q HN 0.019 nan 8.270 nan 0.000 0.532 111 A N -0.280 122.654 122.820 0.190 0.000 3.409 111 A HA 0.405 4.725 4.320 -0.001 0.000 0.282 111 A C -2.312 175.285 177.584 0.021 0.000 1.064 111 A CA -0.968 51.123 52.037 0.091 0.000 0.889 111 A CB 0.473 19.437 19.000 -0.060 0.000 1.251 111 A HN -0.018 nan 8.150 nan 0.000 0.538 112 P HA -0.272 nan 4.420 nan 0.000 0.217 112 P C 1.392 178.798 177.300 0.176 0.000 1.151 112 P CA 2.006 65.123 63.100 0.029 0.000 0.849 112 P CB -0.137 31.250 31.700 -0.522 0.000 0.787 113 H N -1.649 117.409 119.070 -0.020 0.000 2.521 113 H HA 0.012 4.567 4.556 -0.001 0.000 0.286 113 H C 1.401 176.725 175.328 -0.007 0.000 1.034 113 H CA 0.869 56.909 56.048 -0.013 0.000 1.278 113 H CB -0.991 28.722 29.762 -0.081 0.000 1.386 113 H HN 0.124 nan 8.280 nan 0.000 0.567 114 L N 0.114 121.020 121.223 -0.528 0.000 2.529 114 L HA 0.071 4.410 4.340 -0.001 0.000 0.223 114 L C 0.225 177.005 176.870 -0.149 0.000 1.113 114 L CA -0.072 54.465 54.840 -0.505 0.000 0.861 114 L CB -0.832 40.626 42.059 -1.002 0.000 1.012 114 L HN 0.186 nan 8.230 nan 0.000 0.461 115 Y N 1.455 121.733 120.300 -0.038 0.000 2.537 115 Y HA 0.404 4.954 4.550 -0.001 0.000 0.339 115 Y C 0.200 176.098 175.900 -0.003 0.000 1.066 115 Y CA -1.012 57.147 58.100 0.098 0.000 1.357 115 Y CB 0.250 38.821 38.460 0.184 0.000 1.175 115 Y HN 0.059 nan 8.280 nan 0.000 0.525 116 A N 9.343 131.931 122.820 -0.387 0.000 3.127 116 A HA 0.400 4.720 4.320 -0.001 0.000 0.319 116 A C -2.751 174.551 177.584 -0.471 0.000 1.104 116 A CA -1.249 50.539 52.037 -0.415 0.000 0.802 116 A CB -0.184 18.702 19.000 -0.190 0.000 1.193 116 A HN 0.600 nan 8.150 nan 0.000 0.479 117 P HA 0.156 nan 4.420 nan 0.000 0.275 117 P C 0.266 177.351 177.300 -0.358 0.000 1.228 117 P CA -0.016 62.748 63.100 -0.560 0.000 0.786 117 P CB 1.101 32.352 31.700 -0.749 0.000 0.927 118 Q N 1.084 120.727 119.800 -0.262 0.000 2.123 118 Q HA -0.039 4.300 4.340 -0.001 0.000 0.199 118 Q C 0.443 176.312 176.000 -0.217 0.000 0.966 118 Q CA 1.195 56.882 55.803 -0.194 0.000 0.845 118 Q CB 0.073 28.728 28.738 -0.138 0.000 0.907 118 Q HN 0.441 nan 8.270 nan 0.000 0.439 119 R N -0.303 120.033 120.500 -0.272 0.000 2.435 119 R HA 0.543 4.882 4.340 -0.001 0.000 0.308 119 R C -0.780 175.263 176.300 -0.428 0.000 0.975 119 R CA -0.098 55.819 56.100 -0.305 0.000 0.867 119 R CB 1.898 32.040 30.300 -0.263 0.000 1.171 119 R HN 0.217 nan 8.270 nan 0.000 0.470 120 G N 1.786 110.322 108.800 -0.441 0.000 2.339 120 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.381 120 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.381 120 G C -1.358 173.323 174.900 -0.365 0.000 1.400 120 G CA -1.087 43.707 45.100 -0.510 0.000 1.002 120 G HN 0.436 nan 8.290 nan 0.000 0.633 121 E N 0.006 120.032 120.200 -0.291 0.000 2.319 121 E HA 0.526 4.875 4.350 -0.001 0.000 0.268 121 E C 0.420 176.897 176.600 -0.204 0.000 1.050 121 E CA -0.544 55.741 56.400 -0.192 0.000 0.878 121 E CB 1.286 30.928 29.700 -0.097 0.000 1.066 121 E HN 0.451 nan 8.360 nan 0.000 0.406 122 R N 1.142 121.530 120.500 -0.187 0.000 2.573 122 R HA 0.240 4.579 4.340 -0.001 0.000 0.272 122 R C 0.695 176.922 176.300 -0.123 0.000 1.009 122 R CA -0.500 55.487 56.100 -0.187 0.000 1.059 122 R CB 0.542 30.755 30.300 -0.146 0.000 1.112 122 R HN 0.566 nan 8.270 nan 0.000 0.517 123 F N -0.084 119.886 119.950 0.034 0.000 2.154 123 F HA -0.346 4.180 4.527 -0.001 0.000 0.301 123 F C 2.581 178.333 175.800 -0.081 0.000 1.087 123 F CA 1.130 59.087 58.000 -0.070 0.000 1.274 123 F CB -0.254 38.644 39.000 -0.169 0.000 1.009 123 F HN 0.586 nan 8.300 nan 0.000 0.485 124 C N 0.387 119.749 119.300 0.103 0.000 2.435 124 C HA -0.153 4.306 4.460 -0.001 0.000 0.279 124 C C 2.596 177.592 174.990 0.010 0.000 1.321 124 C CA 1.217 60.255 59.018 0.032 0.000 1.752 124 C CB -1.164 26.586 27.740 0.016 0.000 1.959 124 C HN 0.408 nan 8.230 nan 0.000 0.500 125 D N 0.403 120.806 120.400 0.004 0.000 2.117 125 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 125 D C 2.330 178.645 176.300 0.024 0.000 0.987 125 D CA 1.531 55.534 54.000 0.004 0.000 0.829 125 D CB -0.353 40.441 40.800 -0.011 0.000 0.961 125 D HN 0.419 nan 8.370 nan 0.000 0.460 126 V N 1.031 120.964 119.914 0.033 0.000 2.307 126 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 126 V C 2.645 178.750 176.094 0.018 0.000 1.045 126 V CA 1.602 63.933 62.300 0.052 0.000 1.024 126 V CB -0.595 31.271 31.823 0.072 0.000 0.651 126 V HN 0.183 nan 8.190 nan 0.000 0.449 127 Q N -0.408 119.387 119.800 -0.008 0.000 2.096 127 Q HA -0.280 4.060 4.340 -0.001 0.000 0.204 127 Q C 2.373 178.338 176.000 -0.058 0.000 0.982 127 Q CA 2.025 57.790 55.803 -0.064 0.000 0.850 127 Q CB -0.083 28.603 28.738 -0.086 0.000 0.901 127 Q HN 0.693 nan 8.270 nan 0.000 0.422 128 Q N -0.124 119.660 119.800 -0.027 0.000 2.050 128 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 128 Q C 2.211 178.209 176.000 -0.004 0.000 0.980 128 Q CA 1.821 57.615 55.803 -0.016 0.000 0.840 128 Q CB -0.157 28.578 28.738 -0.004 0.000 0.898 128 Q HN 0.459 nan 8.270 nan 0.000 0.424 129 R N 0.164 120.671 120.500 0.012 0.000 2.092 129 R HA 0.019 4.359 4.340 -0.001 0.000 0.231 129 R C 2.128 178.438 176.300 0.016 0.000 1.119 129 R CA 1.195 57.310 56.100 0.025 0.000 0.970 129 R CB -0.462 29.869 30.300 0.051 0.000 0.864 129 R HN 0.099 nan 8.270 nan 0.000 0.440 130 A N 1.945 124.768 122.820 0.005 0.000 1.898 130 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 130 A C 2.294 179.856 177.584 -0.036 0.000 1.181 130 A CA 1.006 53.039 52.037 -0.008 0.000 0.620 130 A CB -0.447 18.538 19.000 -0.024 0.000 0.819 130 A HN 0.288 nan 8.150 nan 0.000 0.442 131 L N -0.790 120.395 121.223 -0.064 0.000 2.093 131 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 131 L C 2.553 179.427 176.870 0.007 0.000 1.085 131 L CA 1.466 56.267 54.840 -0.064 0.000 0.755 131 L CB -0.550 41.460 42.059 -0.082 0.000 0.904 131 L HN 0.468 nan 8.230 nan 0.000 0.435 132 E N 0.177 120.383 120.200 0.010 0.000 2.077 132 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 132 E C 2.308 178.919 176.600 0.019 0.000 0.989 132 E CA 1.263 57.677 56.400 0.023 0.000 0.800 132 E CB -0.171 29.540 29.700 0.018 0.000 0.746 132 E HN 0.506 nan 8.360 nan 0.000 0.452 133 A N 0.776 123.601 122.820 0.008 0.000 1.873 133 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 133 A C 2.502 180.070 177.584 -0.028 0.000 1.186 133 A CA 1.127 53.159 52.037 -0.009 0.000 0.616 133 A CB -0.691 18.312 19.000 0.006 0.000 0.823 133 A HN 0.122 nan 8.150 nan 0.000 0.442 134 V N -0.065 119.852 119.914 0.006 0.000 2.332 134 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 134 V C 2.778 178.931 176.094 0.098 0.000 1.055 134 V CA 2.453 64.777 62.300 0.040 0.000 1.038 134 V CB -0.731 31.133 31.823 0.068 0.000 0.651 134 V HN 0.698 nan 8.190 nan 0.000 0.450 135 Q N 0.301 120.176 119.800 0.126 0.000 2.084 135 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 135 Q C 2.362 178.399 176.000 0.062 0.000 0.978 135 Q CA 2.290 58.186 55.803 0.155 0.000 0.844 135 Q CB -0.506 28.318 28.738 0.144 0.000 0.898 135 Q HN 0.612 nan 8.270 nan 0.000 0.426 136 S N -0.205 115.502 115.700 0.012 0.000 2.399 136 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 136 S C 1.825 176.384 174.600 -0.069 0.000 1.022 136 S CA 1.179 59.362 58.200 -0.028 0.000 0.983 136 S CB -0.267 62.909 63.200 -0.040 0.000 0.803 136 S HN 0.392 nan 8.310 nan 0.000 0.480 137 I N 0.837 121.333 120.570 -0.123 0.000 2.202 137 I HA -0.125 4.044 4.170 -0.001 0.000 0.242 137 I C 2.164 178.305 176.117 0.040 0.000 1.091 137 I CA 0.829 62.011 61.300 -0.198 0.000 1.368 137 I CB -0.396 37.354 38.000 -0.417 0.000 1.058 137 I HN 0.139 nan 8.210 nan 0.000 0.410 138 V N 0.951 120.900 119.914 0.059 0.000 2.343 138 V HA -0.339 3.780 4.120 -0.001 0.000 0.247 138 V C 2.211 178.336 176.094 0.051 0.000 1.051 138 V CA 2.398 64.754 62.300 0.093 0.000 1.036 138 V CB -0.685 31.201 31.823 0.106 0.000 0.654 138 V HN 0.499 nan 8.190 nan 0.000 0.451 139 D N -0.008 120.402 120.400 0.017 0.000 2.182 139 D HA -0.193 4.447 4.640 -0.001 0.000 0.201 139 D C 2.203 178.472 176.300 -0.052 0.000 0.986 139 D CA 1.340 55.331 54.000 -0.015 0.000 0.847 139 D CB -0.072 40.718 40.800 -0.017 0.000 0.942 139 D HN 0.377 nan 8.370 nan 0.000 0.467 140 R N -1.425 119.021 120.500 -0.091 0.000 2.317 140 R HA 0.147 4.487 4.340 -0.001 0.000 0.208 140 R C 0.347 176.351 176.300 -0.493 0.000 0.914 140 R CA 0.219 56.167 56.100 -0.254 0.000 1.060 140 R CB 0.410 30.539 30.300 -0.286 0.000 1.015 140 R HN 0.284 nan 8.270 nan 0.000 0.498 141 H N 0.108 119.202 119.070 0.040 0.000 2.624 141 H HA 0.119 4.675 4.556 -0.001 0.000 0.233 141 H C -0.754 174.600 175.328 0.043 0.000 1.376 141 H CA -0.546 55.540 56.048 0.063 0.000 1.137 141 H CB 0.459 30.283 29.762 0.104 0.000 1.867 141 H HN 0.005 nan 8.280 nan 0.000 0.547 142 E N 0.474 120.714 120.200 0.067 0.000 2.417 142 E HA 0.226 4.575 4.350 -0.001 0.000 0.261 142 E C 1.267 177.903 176.600 0.060 0.000 1.000 142 E CA 1.026 57.454 56.400 0.047 0.000 0.919 142 E CB 0.124 29.831 29.700 0.011 0.000 0.955 142 E HN 0.718 nan 8.360 nan 0.000 0.455 143 G N 3.601 112.434 108.800 0.056 0.000 2.148 143 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 143 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 143 G C 0.097 175.042 174.900 0.074 0.000 0.981 143 G CA 0.503 45.635 45.100 0.052 0.000 0.670 143 G HN 0.529 nan 8.290 nan 0.000 0.528 144 E N -0.833 119.432 120.200 0.109 0.000 2.370 144 E HA 0.709 5.059 4.350 -0.001 0.000 0.259 144 E C -0.627 176.035 176.600 0.103 0.000 0.947 144 E CA -0.665 55.806 56.400 0.119 0.000 0.809 144 E CB 1.515 31.329 29.700 0.190 0.000 1.300 144 E HN 0.078 nan 8.360 nan 0.000 0.419 145 T N 0.956 115.558 114.554 0.079 0.000 2.824 145 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 145 T C -0.796 173.924 174.700 0.034 0.000 0.993 145 T CA -0.714 61.439 62.100 0.088 0.000 0.967 145 T CB 1.121 70.049 68.868 0.100 0.000 0.960 145 T HN 0.349 nan 8.240 nan 0.000 0.441 146 V N 1.282 121.234 119.914 0.064 0.000 3.130 146 V HA 0.905 5.024 4.120 -0.001 0.000 0.310 146 V C -1.400 174.763 176.094 0.115 0.000 1.158 146 V CA -1.266 61.052 62.300 0.029 0.000 1.029 146 V CB 1.968 33.779 31.823 -0.019 0.000 1.057 146 V HN 0.704 nan 8.190 nan 0.000 0.436 147 L N 2.431 123.708 121.223 0.091 0.000 2.334 147 L HA 0.777 5.116 4.340 -0.001 0.000 0.276 147 L C -0.800 176.168 176.870 0.164 0.000 1.014 147 L CA -0.349 54.561 54.840 0.116 0.000 0.815 147 L CB 1.371 43.443 42.059 0.021 0.000 1.268 147 L HN 0.727 nan 8.230 nan 0.000 0.428 148 I N 5.375 126.043 120.570 0.164 0.000 2.418 148 I HA 0.399 4.568 4.170 -0.001 0.000 0.287 148 I C -1.005 175.182 176.117 0.116 0.000 1.008 148 I CA -0.850 60.551 61.300 0.168 0.000 1.104 148 I CB 1.992 40.082 38.000 0.150 0.000 1.264 148 I HN 0.243 nan 8.210 nan 0.000 0.438 149 V N 5.550 125.522 119.914 0.095 0.000 2.347 149 V HA 0.511 4.630 4.120 -0.001 0.000 0.280 149 V C 0.143 176.244 176.094 0.011 0.000 1.021 149 V CA -0.078 62.250 62.300 0.047 0.000 0.847 149 V CB 1.332 33.174 31.823 0.032 0.000 0.990 149 V HN 0.896 nan 8.190 nan 0.000 0.444 150 T N 3.094 117.629 114.554 -0.031 0.000 2.565 150 T HA 0.518 4.867 4.350 -0.001 0.000 0.253 150 T C -0.936 173.601 174.700 -0.271 0.000 0.868 150 T CA -0.339 61.708 62.100 -0.089 0.000 1.213 150 T CB 1.273 70.197 68.868 0.093 0.000 1.518 150 T HN 0.705 nan 8.240 nan 0.000 0.474 151 H N -1.238 117.940 119.070 0.179 0.000 2.797 151 H HA 0.413 4.969 4.556 -0.001 0.000 0.362 151 H C 1.303 176.726 175.328 0.158 0.000 1.183 151 H CA -0.212 55.976 56.048 0.233 0.000 1.197 151 H CB 1.414 31.337 29.762 0.267 0.000 1.835 151 H HN 0.813 nan 8.280 nan 0.000 0.567 152 G N 0.218 109.199 108.800 0.302 0.000 2.514 152 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 152 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 152 G C 1.469 176.483 174.900 0.190 0.000 1.198 152 G CA 1.333 46.550 45.100 0.195 0.000 0.780 152 G HN 0.374 nan 8.290 nan 0.000 0.565 153 V N 0.394 120.473 119.914 0.274 0.000 2.343 153 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 153 V C 3.062 179.194 176.094 0.062 0.000 1.051 153 V CA 1.457 63.863 62.300 0.176 0.000 1.036 153 V CB -0.393 31.616 31.823 0.311 0.000 0.654 153 V HN 0.247 nan 8.190 nan 0.000 0.451 154 V N -0.143 119.851 119.914 0.132 0.000 2.287 154 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 154 V C 2.334 178.424 176.094 -0.007 0.000 1.053 154 V CA 2.168 64.515 62.300 0.078 0.000 1.027 154 V CB -0.562 31.352 31.823 0.153 0.000 0.646 154 V HN 0.446 nan 8.190 nan 0.000 0.447 155 L N -0.644 120.588 121.223 0.015 0.000 2.042 155 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 155 L C 2.736 179.544 176.870 -0.104 0.000 1.076 155 L CA 1.416 56.240 54.840 -0.027 0.000 0.749 155 L CB -0.621 41.442 42.059 0.006 0.000 0.893 155 L HN 0.239 nan 8.230 nan 0.000 0.432 156 K N -0.140 120.176 120.400 -0.139 0.000 2.057 156 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 156 K C 2.208 178.623 176.600 -0.309 0.000 1.049 156 K CA 1.987 58.124 56.287 -0.251 0.000 0.931 156 K CB -0.767 31.479 32.500 -0.422 0.000 0.714 156 K HN 0.498 nan 8.250 nan 0.000 0.440 157 T N -0.717 113.667 114.554 -0.283 0.000 2.904 157 T HA -0.012 4.338 4.350 -0.001 0.000 0.267 157 T C 2.174 176.673 174.700 -0.334 0.000 1.059 157 T CA 0.634 62.566 62.100 -0.280 0.000 1.137 157 T CB -0.266 68.496 68.868 -0.176 0.000 0.879 157 T HN 0.041 nan 8.240 nan 0.000 0.467 158 L N -0.303 120.701 121.223 -0.366 0.000 2.072 158 L HA 0.031 4.371 4.340 -0.001 0.000 0.205 158 L C 2.959 179.312 176.870 -0.861 0.000 1.079 158 L CA 0.914 55.353 54.840 -0.670 0.000 0.752 158 L CB -0.503 41.254 42.059 -0.504 0.000 0.906 158 L HN 0.206 nan 8.230 nan 0.000 0.436 159 M N -0.413 118.948 119.600 -0.398 0.000 2.159 159 M HA -0.137 4.342 4.480 -0.001 0.000 0.263 159 M C 2.559 178.742 176.300 -0.196 0.000 1.063 159 M CA 1.789 56.980 55.300 -0.182 0.000 1.110 159 M CB -1.445 31.116 32.600 -0.066 0.000 1.374 159 M HN 0.265 nan 8.290 nan 0.000 0.411 160 A N 0.267 122.938 122.820 -0.248 0.000 1.902 160 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 160 A C 2.466 179.936 177.584 -0.190 0.000 1.181 160 A CA 2.161 54.080 52.037 -0.197 0.000 0.623 160 A CB -0.876 17.985 19.000 -0.231 0.000 0.818 160 A HN 0.470 nan 8.150 nan 0.000 0.443 161 A N -0.806 121.823 122.820 -0.318 0.000 1.873 161 A HA 0.061 4.381 4.320 -0.001 0.000 0.215 161 A C 1.892 179.397 177.584 -0.131 0.000 1.186 161 A CA 1.577 53.444 52.037 -0.283 0.000 0.616 161 A CB -0.747 17.979 19.000 -0.456 0.000 0.823 161 A HN 0.436 nan 8.150 nan 0.000 0.442 162 F N 0.342 120.226 119.950 -0.111 0.000 2.171 162 F HA -0.052 4.474 4.527 -0.001 0.000 0.300 162 F C 2.072 177.864 175.800 -0.014 0.000 1.090 162 F CA 1.339 59.303 58.000 -0.061 0.000 1.293 162 F CB -0.504 38.433 39.000 -0.105 0.000 1.013 162 F HN 0.164 nan 8.300 nan 0.000 0.486 163 K N -0.141 120.336 120.400 0.128 0.000 2.444 163 K HA -0.043 4.276 4.320 -0.001 0.000 0.193 163 K C -0.052 176.570 176.600 0.038 0.000 1.024 163 K CA 0.593 56.920 56.287 0.067 0.000 1.077 163 K CB -0.203 32.312 32.500 0.025 0.000 0.833 163 K HN 0.040 nan 8.250 nan 0.000 0.517 164 D N 1.398 121.816 120.400 0.031 0.000 2.699 164 D HA -0.119 4.520 4.640 -0.001 0.000 0.239 164 D C -1.202 175.094 176.300 -0.007 0.000 1.136 164 D CA 0.843 54.853 54.000 0.016 0.000 0.668 164 D CB -0.985 39.838 40.800 0.037 0.000 1.060 164 D HN 0.059 nan 8.370 nan 0.000 0.429 165 T N 1.839 116.375 114.554 -0.030 0.000 2.795 165 T HA 0.525 4.875 4.350 -0.001 0.000 0.282 165 T C -2.169 172.507 174.700 -0.040 0.000 0.980 165 T CA -1.163 60.920 62.100 -0.027 0.000 1.012 165 T CB 1.907 70.751 68.868 -0.039 0.000 0.936 165 T HN 0.058 nan 8.240 nan 0.000 0.457 166 P HA 0.166 nan 4.420 nan 0.000 0.268 166 P C 0.862 178.094 177.300 -0.114 0.000 1.205 166 P CA -0.314 62.754 63.100 -0.053 0.000 0.771 166 P CB 0.945 32.625 31.700 -0.033 0.000 0.858 167 L N 1.562 122.693 121.223 -0.154 0.000 2.187 167 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 167 L C 2.140 178.845 176.870 -0.274 0.000 1.100 167 L CA 1.811 56.520 54.840 -0.219 0.000 0.765 167 L CB -0.826 41.137 42.059 -0.159 0.000 0.904 167 L HN 0.516 nan 8.230 nan 0.000 0.437 168 D N -1.302 118.914 120.400 -0.307 0.000 2.351 168 D HA -0.241 4.399 4.640 -0.001 0.000 0.216 168 D C 1.175 177.212 176.300 -0.438 0.000 0.968 168 D CA 1.209 54.977 54.000 -0.387 0.000 0.899 168 D CB -0.301 40.020 40.800 -0.799 0.000 0.907 168 D HN 0.456 nan 8.370 nan 0.000 0.514 169 H N -0.211 118.764 119.070 -0.159 0.000 2.486 169 H HA 0.170 4.725 4.556 -0.001 0.000 0.284 169 H C 1.618 176.832 175.328 -0.189 0.000 1.103 169 H CA -0.444 55.533 56.048 -0.119 0.000 1.089 169 H CB 0.614 30.323 29.762 -0.089 0.000 1.603 169 H HN 0.098 nan 8.280 nan 0.000 0.557 170 L N -0.107 120.938 121.223 -0.296 0.000 2.043 170 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 170 L C 1.243 177.800 176.870 -0.522 0.000 1.075 170 L CA 1.823 56.325 54.840 -0.563 0.000 0.752 170 L CB -0.403 41.015 42.059 -1.068 0.000 0.891 170 L HN 0.224 nan 8.230 nan 0.000 0.432 171 W N 0.407 121.622 121.300 -0.143 0.000 3.377 171 W HA 0.207 4.866 4.660 -0.000 0.000 0.277 171 W C 1.342 177.865 176.519 0.007 0.000 1.311 171 W CA -0.094 57.218 57.345 -0.056 0.000 1.703 171 W CB -0.694 28.764 29.460 -0.003 0.000 1.095 171 W HN 0.198 nan 8.180 nan 0.000 0.715 172 S N 1.791 117.580 115.700 0.148 0.000 2.573 172 S HA 0.175 4.645 4.470 -0.001 0.000 0.277 172 S C -1.473 173.195 174.600 0.113 0.000 1.346 172 S CA -1.489 56.779 58.200 0.114 0.000 1.034 172 S CB 0.411 63.637 63.200 0.044 0.000 0.879 172 S HN -0.073 nan 8.310 nan 0.000 0.528 173 P HA 0.265 nan 4.420 nan 0.000 0.271 173 P C -2.597 174.754 177.300 0.085 0.000 1.233 173 P CA -1.181 61.989 63.100 0.116 0.000 0.789 173 P CB -0.643 31.120 31.700 0.105 0.000 0.951 174 P HA 0.171 nan 4.420 nan 0.000 0.281 174 P C -0.866 176.535 177.300 0.169 0.000 1.264 174 P CA -0.540 62.652 63.100 0.154 0.000 0.824 174 P CB 0.568 32.362 31.700 0.157 0.000 1.092 175 Y N 1.821 122.158 120.300 0.061 0.000 2.442 175 Y HA 0.113 4.662 4.550 -0.001 0.000 0.330 175 Y C 0.685 176.518 175.900 -0.112 0.000 1.129 175 Y CA 0.125 58.167 58.100 -0.097 0.000 1.365 175 Y CB 0.370 38.604 38.460 -0.377 0.000 1.233 175 Y HN 0.156 nan 8.280 nan 0.000 0.529 176 M N 8.336 127.643 119.600 -0.489 0.000 2.725 176 M HA 0.096 4.576 4.480 -0.001 0.000 0.322 176 M C -1.173 174.980 176.300 -0.245 0.000 1.393 176 M CA -0.183 54.985 55.300 -0.220 0.000 1.452 176 M CB -1.383 31.126 32.600 -0.152 0.000 1.242 176 M HN 0.571 nan 8.290 nan 0.000 0.487 177 Y N 0.247 120.611 120.300 0.106 0.000 2.426 177 Y HA 0.358 4.908 4.550 -0.001 0.000 0.344 177 Y C 1.696 177.636 175.900 0.067 0.000 1.256 177 Y CA 0.079 58.294 58.100 0.191 0.000 1.451 177 Y CB 0.242 38.825 38.460 0.205 0.000 1.342 177 Y HN 0.704 nan 8.280 nan 0.000 0.600 178 G N 0.173 109.098 108.800 0.209 0.000 2.353 178 G HA2 0.309 4.269 3.960 -0.001 0.000 0.239 178 G HA3 0.309 4.269 3.960 -0.001 0.000 0.239 178 G C 0.591 175.562 174.900 0.118 0.000 1.295 178 G CA 0.205 45.340 45.100 0.059 0.000 0.884 178 G HN 1.345 nan 8.290 nan 0.000 0.537 179 T N -1.521 113.092 114.554 0.099 0.000 5.221 179 T HA -0.302 4.048 4.350 -0.001 0.000 0.299 179 T C 0.809 175.688 174.700 0.299 0.000 1.489 179 T CA 1.266 63.476 62.100 0.184 0.000 2.593 179 T CB -2.680 66.325 68.868 0.228 0.000 1.859 179 T HN 2.065 nan 8.240 nan 0.000 0.982 180 S N -0.613 115.226 115.700 0.232 0.000 2.579 180 S HA 0.604 5.073 4.470 -0.001 0.000 0.275 180 S C 0.276 175.015 174.600 0.232 0.000 1.345 180 S CA -0.435 57.923 58.200 0.263 0.000 1.031 180 S CB 1.790 65.133 63.200 0.238 0.000 0.892 180 S HN 0.840 nan 8.310 nan 0.000 0.529 181 V N 2.360 122.416 119.914 0.237 0.000 2.370 181 V HA 0.508 4.628 4.120 -0.001 0.000 0.283 181 V C 0.052 176.198 176.094 0.086 0.000 1.023 181 V CA -0.415 61.980 62.300 0.158 0.000 0.857 181 V CB 1.339 33.254 31.823 0.153 0.000 0.985 181 V HN 1.070 nan 8.190 nan 0.000 0.443 182 T N 6.462 121.041 114.554 0.043 0.000 2.848 182 T HA 0.670 5.020 4.350 -0.001 0.000 0.285 182 T C -0.495 174.129 174.700 -0.127 0.000 0.995 182 T CA -0.218 61.873 62.100 -0.014 0.000 0.970 182 T CB 1.193 70.079 68.868 0.029 0.000 0.976 182 T HN 0.388 nan 8.240 nan 0.000 0.441 183 I N 4.198 124.644 120.570 -0.206 0.000 2.436 183 I HA 0.470 4.639 4.170 -0.001 0.000 0.289 183 I C -0.799 175.180 176.117 -0.229 0.000 1.010 183 I CA -0.999 60.091 61.300 -0.351 0.000 1.098 183 I CB 1.635 39.339 38.000 -0.494 0.000 1.266 183 I HN 0.344 nan 8.210 nan 0.000 0.434 184 I N 5.480 125.926 120.570 -0.206 0.000 2.389 184 I HA 0.341 4.511 4.170 -0.001 0.000 0.288 184 I C -0.097 175.958 176.117 -0.102 0.000 0.999 184 I CA -0.683 60.499 61.300 -0.197 0.000 1.129 184 I CB 1.600 39.408 38.000 -0.320 0.000 1.288 184 I HN 0.488 nan 8.210 nan 0.000 0.444 185 E N 5.692 125.864 120.200 -0.048 0.000 2.146 185 E HA 0.352 4.702 4.350 -0.001 0.000 0.282 185 E C -0.746 175.852 176.600 -0.004 0.000 0.989 185 E CA -0.541 55.859 56.400 0.000 0.000 0.799 185 E CB 2.630 32.356 29.700 0.044 0.000 1.088 185 E HN 0.230 nan 8.360 nan 0.000 0.397 186 V N 4.667 124.562 119.914 -0.032 0.000 2.311 186 V HA 0.278 4.398 4.120 -0.001 0.000 0.275 186 V C -0.222 175.803 176.094 -0.115 0.000 1.022 186 V CA -0.546 61.678 62.300 -0.126 0.000 0.830 186 V CB 0.906 32.636 31.823 -0.156 0.000 1.012 186 V HN 0.473 nan 8.190 nan 0.000 0.452 187 D N 3.454 123.781 120.400 -0.122 0.000 2.819 187 D HA 0.460 5.099 4.640 -0.001 0.000 0.232 187 D C 0.857 177.092 176.300 -0.108 0.000 1.160 187 D CA -0.005 53.939 54.000 -0.094 0.000 0.858 187 D CB 2.225 42.985 40.800 -0.066 0.000 1.610 187 D HN 0.723 nan 8.370 nan 0.000 0.481 188 G N 0.972 109.718 108.800 -0.091 0.000 2.341 188 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.292 188 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.292 188 G C 1.055 175.892 174.900 -0.105 0.000 1.021 188 G CA 0.886 45.937 45.100 -0.083 0.000 0.905 188 G HN 1.314 nan 8.290 nan 0.000 0.508 189 G N -2.055 106.657 108.800 -0.148 0.000 2.155 189 G HA2 0.099 4.059 3.960 -0.001 0.000 0.257 189 G HA3 0.099 4.059 3.960 -0.001 0.000 0.257 189 G C 0.619 175.368 174.900 -0.251 0.000 0.983 189 G CA 1.552 46.539 45.100 -0.188 0.000 0.676 189 G HN 2.631 nan 8.290 nan 0.000 0.528 190 T N -2.093 112.306 114.554 -0.258 0.000 2.887 190 T HA 0.711 5.061 4.350 -0.001 0.000 0.288 190 T C -0.453 174.078 174.700 -0.282 0.000 1.021 190 T CA -1.002 60.969 62.100 -0.214 0.000 1.000 190 T CB 1.972 70.802 68.868 -0.063 0.000 1.034 190 T HN 0.306 nan 8.240 nan 0.000 0.467 191 F N 2.094 122.027 119.950 -0.027 0.000 2.411 191 F HA 0.462 4.989 4.527 -0.001 0.000 0.355 191 F C 0.596 176.340 175.800 -0.093 0.000 1.117 191 F CA -0.550 57.352 58.000 -0.163 0.000 1.139 191 F CB 0.850 39.650 39.000 -0.334 0.000 1.120 191 F HN 0.767 nan 8.300 nan 0.000 0.493 192 H N 2.217 121.267 119.070 -0.033 0.000 2.505 192 H HA 0.567 5.122 4.556 -0.001 0.000 0.338 192 H C -1.254 174.028 175.328 -0.076 0.000 1.057 192 H CA -0.782 55.244 56.048 -0.037 0.000 1.202 192 H CB 1.375 31.115 29.762 -0.038 0.000 1.466 192 H HN 0.355 nan 8.280 nan 0.000 0.499 193 V N 6.256 125.809 119.914 -0.602 0.000 2.387 193 V HA 0.229 4.349 4.120 -0.001 0.000 0.260 193 V C 1.090 176.882 176.094 -0.503 0.000 1.054 193 V CA 0.717 62.765 62.300 -0.420 0.000 0.967 193 V CB -0.062 31.624 31.823 -0.228 0.000 1.036 193 V HN 1.044 nan 8.190 nan 0.000 0.481 194 A N 5.255 127.916 122.820 -0.266 0.000 1.887 194 A HA 0.339 4.659 4.320 -0.001 0.000 0.212 194 A C 0.763 178.291 177.584 -0.092 0.000 1.198 194 A CA 0.714 52.678 52.037 -0.122 0.000 0.628 194 A CB 0.317 19.288 19.000 -0.049 0.000 0.847 194 A HN 0.565 nan 8.150 nan 0.000 0.449 195 V N -0.305 119.547 119.914 -0.104 0.000 2.841 195 V HA 0.511 4.631 4.120 -0.001 0.000 0.310 195 V C -0.930 175.136 176.094 -0.046 0.000 1.090 195 V CA -0.718 61.545 62.300 -0.061 0.000 0.930 195 V CB 1.904 33.690 31.823 -0.062 0.000 1.014 195 V HN 0.501 nan 8.190 nan 0.000 0.425 196 E N 2.123 122.321 120.200 -0.004 0.000 2.260 196 E HA 0.532 4.882 4.350 -0.001 0.000 0.266 196 E C 0.490 177.129 176.600 0.066 0.000 0.887 196 E CA 0.084 56.498 56.400 0.024 0.000 0.777 196 E CB 1.620 31.332 29.700 0.020 0.000 1.205 196 E HN 1.217 nan 8.360 nan 0.000 0.414 197 G N 4.242 113.096 108.800 0.089 0.000 2.305 197 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.287 197 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.287 197 G C -0.114 174.879 174.900 0.155 0.000 1.036 197 G CA 0.800 45.987 45.100 0.145 0.000 0.887 197 G HN 0.682 nan 8.290 nan 0.000 0.505 198 D N -0.648 119.827 120.400 0.126 0.000 2.383 198 D HA 0.388 5.028 4.640 -0.001 0.000 0.252 198 D C 1.315 177.701 176.300 0.143 0.000 1.166 198 D CA 0.651 54.721 54.000 0.117 0.000 0.879 198 D CB 0.985 41.850 40.800 0.109 0.000 1.164 198 D HN 0.652 nan 8.370 nan 0.000 0.462 199 V N 0.900 120.837 119.914 0.037 0.000 2.915 199 V HA 0.222 4.342 4.120 -0.001 0.000 0.364 199 V C 1.340 177.331 176.094 -0.172 0.000 1.354 199 V CA -0.331 61.892 62.300 -0.129 0.000 1.213 199 V CB 0.134 31.813 31.823 -0.240 0.000 1.268 199 V HN 0.420 nan 8.190 nan 0.000 0.557 200 S N 2.185 117.894 115.700 0.015 0.000 2.374 200 S HA -0.228 4.242 4.470 -0.001 0.000 0.227 200 S C 1.854 176.465 174.600 0.018 0.000 1.037 200 S CA 2.445 60.666 58.200 0.034 0.000 1.024 200 S CB -0.561 62.699 63.200 0.101 0.000 0.861 200 S HN 1.023 nan 8.310 nan 0.000 0.456 201 H N 0.186 119.261 119.070 0.008 0.000 2.559 201 H HA 0.234 4.790 4.556 -0.001 0.000 0.273 201 H C 0.457 175.786 175.328 0.001 0.000 1.000 201 H CA 0.179 56.233 56.048 0.009 0.000 1.195 201 H CB -0.563 29.211 29.762 0.020 0.000 1.368 201 H HN 0.351 nan 8.280 nan 0.000 0.592 202 I N 3.840 124.149 120.570 -0.434 0.000 2.342 202 I HA -0.038 4.132 4.170 -0.001 0.000 0.291 202 I C 1.529 177.554 176.117 -0.153 0.000 1.010 202 I CA -0.567 60.559 61.300 -0.289 0.000 1.308 202 I CB 1.571 39.362 38.000 -0.348 0.000 1.400 202 I HN 0.118 nan 8.210 nan 0.000 0.488 203 E N 6.259 126.407 120.200 -0.086 0.000 1.998 203 E HA -0.124 4.226 4.350 -0.001 0.000 0.196 203 E C -0.125 176.435 176.600 -0.068 0.000 1.003 203 E CA 1.240 57.606 56.400 -0.057 0.000 0.829 203 E CB -0.228 29.455 29.700 -0.028 0.000 0.777 203 E HN 0.618 nan 8.360 nan 0.000 0.460 204 E N 1.504 121.669 120.200 -0.058 0.000 2.092 204 E HA 0.424 4.774 4.350 -0.001 0.000 0.271 204 E C -0.994 175.563 176.600 -0.072 0.000 0.919 204 E CA -0.482 55.885 56.400 -0.055 0.000 0.760 204 E CB 2.402 32.086 29.700 -0.026 0.000 1.106 204 E HN -0.053 nan 8.360 nan 0.000 0.408 205 V N 4.071 123.913 119.914 -0.119 0.000 2.461 205 V HA 0.182 4.301 4.120 -0.001 0.000 0.275 205 V C 0.077 176.148 176.094 -0.038 0.000 1.047 205 V CA -0.340 61.852 62.300 -0.181 0.000 0.955 205 V CB 0.680 32.240 31.823 -0.437 0.000 0.988 205 V HN 0.550 nan 8.190 nan 0.000 0.471 206 K N 3.527 123.993 120.400 0.111 0.000 2.376 206 K HA 0.437 4.756 4.320 -0.001 0.000 0.257 206 K C -0.521 176.221 176.600 0.236 0.000 0.939 206 K CA -0.784 55.590 56.287 0.145 0.000 0.809 206 K CB 2.144 34.705 32.500 0.102 0.000 1.121 206 K HN 0.479 nan 8.250 nan 0.000 0.425 207 E N 2.039 122.259 120.200 0.033 0.000 2.860 207 E HA 0.042 4.391 4.350 -0.001 0.000 0.318 207 E C -0.534 175.977 176.600 -0.148 0.000 1.481 207 E CA 0.047 56.221 56.400 -0.376 0.000 1.613 207 E CB -0.097 29.299 29.700 -0.506 0.000 1.279 207 E HN 0.224 nan 8.360 nan 0.000 0.489 208 V N 0.000 119.980 119.914 0.110 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.413 62.300 0.189 0.000 1.235 208 V CB 0.000 31.910 31.823 0.145 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556