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 2nw6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNYAATRYP IILVHGLTGT DKYAGVLEYW YGIQEDLQQR GATVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK TVLAATGATK VNLVGHSQGG LTSRYVAAVA DATA SEQUENCE PDLVASVTTI GTPHRGSEFA DFVQGVLAYD PTGLSSTVIA AFVNVFGILT DATA SEQUENCE SSSNNTNQDA LAALKTLTTA QAATYNQNYP SAGLGAPGSc QTGAPTETVG DATA SEQUENCE GNTHLLYSWA GTAIQPTISV FGVTGATDTS TIPLVDPANA LDPSTLALFG DATA SEQUENCE TGTVMVNRGS GQNDGVVSKc SALYGQVLST SYKWNHLDEI NQLLGVRGAN DATA SEQUENCE AEDPVAVIRT HANRLKLAGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N -1.719 118.695 120.400 0.023 0.000 3.103 2 D HA 0.338 4.990 4.640 0.019 0.000 0.337 2 D C -0.963 175.368 176.300 0.052 0.000 1.356 2 D CA -0.293 53.729 54.000 0.037 0.000 0.951 2 D CB -0.049 40.779 40.800 0.046 0.000 1.438 2 D HN -0.061 nan 8.370 nan 0.000 0.562 3 N N -0.983 117.757 118.700 0.066 0.000 2.416 3 N HA 0.058 4.809 4.740 0.019 0.000 0.267 3 N C 0.031 175.589 175.510 0.080 0.000 1.294 3 N CA -0.151 52.931 53.050 0.054 0.000 0.891 3 N CB 0.206 38.706 38.487 0.022 0.000 1.238 3 N HN 0.328 nan 8.380 nan 0.000 0.508 4 Y N 1.808 122.102 120.300 -0.010 0.000 2.207 4 Y HA -0.149 4.407 4.550 0.010 0.000 0.287 4 Y C 1.756 177.649 175.900 -0.011 0.000 1.156 4 Y CA 1.647 59.742 58.100 -0.008 0.000 1.182 4 Y CB 0.199 38.657 38.460 -0.004 0.000 0.979 4 Y HN 0.149 nan 8.280 nan 0.000 0.521 5 A N -0.443 122.377 122.820 -0.001 0.000 2.500 5 A HA 0.620 4.951 4.320 0.019 0.000 0.267 5 A C 0.948 178.493 177.584 -0.066 0.000 1.290 5 A CA 0.177 52.163 52.037 -0.084 0.000 0.928 5 A CB -0.939 18.073 19.000 0.019 0.000 1.066 5 A HN 0.361 nan 8.150 nan 0.000 0.516 6 A N 1.810 124.597 122.820 -0.056 0.000 2.785 6 A HA 0.470 4.801 4.320 0.019 0.000 0.294 6 A C 0.942 178.484 177.584 -0.070 0.000 1.597 6 A CA 0.441 52.449 52.037 -0.047 0.000 1.283 6 A CB -1.266 17.715 19.000 -0.032 0.000 1.088 6 A HN 0.622 nan 8.150 nan 0.000 0.568 7 T N -0.769 113.746 114.554 -0.065 0.000 2.882 7 T HA 0.307 4.668 4.350 0.019 0.000 0.287 7 T C 1.194 175.834 174.700 -0.100 0.000 1.014 7 T CA -0.397 61.660 62.100 -0.072 0.000 1.049 7 T CB 1.201 70.047 68.868 -0.036 0.000 1.001 7 T HN 0.644 nan 8.240 nan 0.000 0.525 8 R N 0.359 120.755 120.500 -0.173 0.000 2.081 8 R HA -0.036 4.315 4.340 0.019 0.000 0.235 8 R C -0.279 175.759 176.300 -0.436 0.000 1.131 8 R CA 1.009 56.892 56.100 -0.362 0.000 0.960 8 R CB -0.171 29.787 30.300 -0.570 0.000 0.856 8 R HN 0.713 nan 8.270 nan 0.000 0.436 9 Y N 0.346 120.644 120.300 -0.003 0.000 2.387 9 Y HA 0.412 4.973 4.550 0.018 0.000 0.330 9 Y C -2.050 173.851 175.900 0.001 0.000 1.133 9 Y CA -3.514 54.583 58.100 -0.004 0.000 1.152 9 Y CB 0.937 39.395 38.460 -0.003 0.000 1.215 9 Y HN 0.043 nan 8.280 nan 0.000 0.466 10 P HA 0.012 nan 4.420 nan 0.000 0.267 10 P C -0.842 176.522 177.300 0.106 0.000 1.200 10 P CA 0.237 63.412 63.100 0.125 0.000 0.772 10 P CB 0.474 32.239 31.700 0.108 0.000 0.855 11 I N 3.735 124.359 120.570 0.091 0.000 2.353 11 I HA 0.273 4.454 4.170 0.019 0.000 0.293 11 I C 0.344 176.491 176.117 0.051 0.000 0.992 11 I CA 0.104 61.433 61.300 0.047 0.000 1.268 11 I CB 0.459 38.462 38.000 0.006 0.000 1.387 11 I HN 0.179 nan 8.210 nan 0.000 0.478 12 I N 6.854 127.434 120.570 0.016 0.000 2.382 12 I HA 0.329 4.510 4.170 0.019 0.000 0.286 12 I C -0.685 175.367 176.117 -0.108 0.000 1.002 12 I CA -0.627 60.691 61.300 0.030 0.000 1.135 12 I CB 1.093 39.141 38.000 0.081 0.000 1.288 12 I HN 0.266 nan 8.210 nan 0.000 0.448 13 L N 7.079 128.141 121.223 -0.268 0.000 2.290 13 L HA 0.430 4.781 4.340 0.019 0.000 0.284 13 L C -0.482 176.238 176.870 -0.250 0.000 1.078 13 L CA -0.682 53.767 54.840 -0.653 0.000 0.815 13 L CB 1.243 42.422 42.059 -1.467 0.000 1.162 13 L HN 0.286 nan 8.230 nan 0.000 0.435 14 V N 3.026 122.952 119.914 0.020 0.000 2.350 14 V HA 0.223 4.355 4.120 0.019 0.000 0.285 14 V C 0.249 176.485 176.094 0.237 0.000 1.014 14 V CA -0.830 61.514 62.300 0.073 0.000 0.831 14 V CB 0.828 32.633 31.823 -0.029 0.000 1.000 14 V HN 0.740 nan 8.190 nan 0.000 0.433 15 H N 2.999 122.092 119.070 0.038 0.000 2.660 15 H HA 0.594 5.161 4.556 0.018 0.000 0.374 15 H C 0.392 175.533 175.328 -0.311 0.000 1.291 15 H CA 0.118 55.847 56.048 -0.532 0.000 1.437 15 H CB 1.580 30.519 29.762 -1.372 0.000 1.509 15 H HN 0.615 nan 8.280 nan 0.000 0.614 16 G N 0.429 109.222 108.800 -0.013 0.000 2.890 16 G HA2 0.326 4.297 3.960 0.019 0.000 0.189 16 G HA3 0.326 4.297 3.960 0.019 0.000 0.189 16 G C -0.451 174.501 174.900 0.087 0.000 1.342 16 G CA -0.983 44.138 45.100 0.034 0.000 1.026 16 G HN 0.601 nan 8.290 nan 0.000 0.579 17 L N 0.766 121.994 121.223 0.008 0.000 2.573 17 L HA 0.196 4.547 4.340 0.019 0.000 0.290 17 L C 1.955 178.759 176.870 -0.110 0.000 1.247 17 L CA 2.420 57.194 54.840 -0.108 0.000 0.876 17 L CB 0.250 42.288 42.059 -0.035 0.000 1.123 17 L HN 1.468 nan 8.230 nan 0.000 0.505 18 T N -0.091 114.132 114.554 -0.552 0.000 9.639 18 T HA -0.211 4.150 4.350 0.019 0.000 0.362 18 T C 0.819 175.509 174.700 -0.016 0.000 1.812 18 T CA 1.012 62.940 62.100 -0.287 0.000 2.782 18 T CB -2.527 66.514 68.868 0.288 0.000 2.606 18 T HN 1.454 nan 8.240 nan 0.000 1.105 19 G N 0.304 109.025 108.800 -0.131 0.000 2.712 19 G HA2 0.481 4.452 3.960 0.019 0.000 0.258 19 G HA3 0.481 4.452 3.960 0.019 0.000 0.258 19 G C -0.062 174.060 174.900 -1.298 0.000 1.241 19 G CA 0.726 45.439 45.100 -0.645 0.000 0.923 19 G HN 1.536 nan 8.290 nan 0.000 0.548 20 T N -2.407 111.182 114.554 -1.609 0.000 2.676 20 T HA 0.204 4.566 4.350 0.019 0.000 0.308 20 T C 0.561 174.888 174.700 -0.622 0.000 1.740 20 T CA 0.499 62.005 62.100 -0.990 0.000 0.982 20 T CB 0.899 69.398 68.868 -0.616 0.000 1.724 20 T HN 0.589 nan 8.240 nan 0.000 0.497 21 D N 1.100 121.345 120.400 -0.259 0.000 2.117 21 D HA 0.010 4.661 4.640 0.019 0.000 0.198 21 D C 0.220 176.486 176.300 -0.057 0.000 0.982 21 D CA 1.122 55.082 54.000 -0.067 0.000 0.828 21 D CB 0.174 40.955 40.800 -0.031 0.000 0.967 21 D HN 0.530 nan 8.370 nan 0.000 0.464 22 K N -0.226 120.095 120.400 -0.132 0.000 2.637 22 K HA 0.190 4.521 4.320 0.019 0.000 0.248 22 K C -1.417 175.127 176.600 -0.094 0.000 0.971 22 K CA -0.689 55.564 56.287 -0.055 0.000 0.858 22 K CB 1.575 34.081 32.500 0.010 0.000 1.170 22 K HN -0.102 nan 8.250 nan 0.000 0.443 23 Y N 1.460 121.759 120.300 -0.002 0.000 2.729 23 Y HA -0.086 4.475 4.550 0.018 0.000 0.331 23 Y C 1.313 177.187 175.900 -0.043 0.000 1.208 23 Y CA 1.339 59.414 58.100 -0.041 0.000 1.521 23 Y CB 0.424 38.874 38.460 -0.017 0.000 1.233 23 Y HN 0.910 nan 8.280 nan 0.000 0.539 24 A N 2.910 125.767 122.820 0.062 0.000 2.826 24 A HA -0.177 4.154 4.320 0.019 0.000 0.274 24 A C 1.762 179.356 177.584 0.016 0.000 1.443 24 A CA 1.263 53.311 52.037 0.019 0.000 0.833 24 A CB -2.107 16.912 19.000 0.031 0.000 1.023 24 A HN 2.154 nan 8.150 nan 0.000 0.600 25 G N -4.172 104.631 108.800 0.005 0.000 2.180 25 G HA2 -0.174 3.797 3.960 0.019 0.000 0.263 25 G HA3 -0.174 3.797 3.960 0.019 0.000 0.263 25 G C 0.949 175.866 174.900 0.028 0.000 0.989 25 G CA 1.285 46.388 45.100 0.005 0.000 0.692 25 G HN 1.636 nan 8.290 nan 0.000 0.526 26 V N -0.996 118.952 119.914 0.056 0.000 2.948 26 V HA 0.416 4.547 4.120 0.019 0.000 0.234 26 V C 0.959 177.117 176.094 0.107 0.000 1.205 26 V CA 0.979 63.320 62.300 0.069 0.000 1.234 26 V CB 0.224 32.084 31.823 0.062 0.000 1.020 26 V HN 0.354 nan 8.190 nan 0.000 0.491 27 L N 2.096 123.412 121.223 0.155 0.000 2.261 27 L HA 0.413 4.764 4.340 0.019 0.000 0.289 27 L C 0.175 177.206 176.870 0.268 0.000 1.059 27 L CA -0.033 54.937 54.840 0.218 0.000 0.816 27 L CB 0.323 42.503 42.059 0.201 0.000 1.191 27 L HN 0.297 nan 8.230 nan 0.000 0.431 28 E N 3.753 124.106 120.200 0.256 0.000 2.415 28 E HA -0.111 4.250 4.350 0.019 0.000 0.263 28 E C -0.099 176.689 176.600 0.313 0.000 0.995 28 E CA 0.342 56.889 56.400 0.244 0.000 0.915 28 E CB 0.646 30.458 29.700 0.187 0.000 0.951 28 E HN 0.683 nan 8.360 nan 0.000 0.449 29 Y N 3.447 123.815 120.300 0.115 0.000 2.145 29 Y HA -0.164 4.397 4.550 0.018 0.000 0.286 29 Y C 0.291 176.143 175.900 -0.080 0.000 1.145 29 Y CA 1.268 59.378 58.100 0.017 0.000 1.148 29 Y CB 0.243 38.604 38.460 -0.166 0.000 0.981 29 Y HN 0.543 nan 8.280 nan 0.000 0.507 30 W N 0.810 122.283 121.300 0.288 0.000 1.912 30 W HA 0.175 4.846 4.660 0.018 0.000 0.399 30 W C -0.721 175.854 176.519 0.093 0.000 0.800 30 W CA -0.971 56.466 57.345 0.152 0.000 1.593 30 W CB -1.070 28.480 29.460 0.149 0.000 1.769 30 W HN -0.045 nan 8.180 nan 0.000 0.281 31 Y N 2.334 122.669 120.300 0.058 0.000 2.815 31 Y HA 0.136 4.697 4.550 0.018 0.000 0.346 31 Y C 1.595 177.523 175.900 0.046 0.000 1.267 31 Y CA 1.559 59.677 58.100 0.029 0.000 1.604 31 Y CB 0.161 38.590 38.460 -0.052 0.000 1.218 31 Y HN 0.713 nan 8.280 nan 0.000 0.527 32 G N 4.834 113.402 108.800 -0.387 0.000 2.205 32 G HA2 -0.370 3.602 3.960 0.019 0.000 0.269 32 G HA3 -0.370 3.602 3.960 0.019 0.000 0.269 32 G C 1.079 175.936 174.900 -0.071 0.000 0.977 32 G CA 0.829 45.758 45.100 -0.284 0.000 0.652 32 G HN 0.729 nan 8.290 nan 0.000 0.539 33 I N -0.185 120.408 120.570 0.037 0.000 2.277 33 I HA -0.122 4.059 4.170 0.019 0.000 0.243 33 I C 2.667 178.804 176.117 0.033 0.000 1.094 33 I CA 1.810 63.162 61.300 0.086 0.000 1.393 33 I CB -0.340 37.797 38.000 0.228 0.000 1.078 33 I HN 0.415 nan 8.210 nan 0.000 0.417 34 Q N 1.279 121.089 119.800 0.016 0.000 2.084 34 Q HA -0.264 4.087 4.340 0.019 0.000 0.202 34 Q C 1.973 177.949 176.000 -0.040 0.000 0.978 34 Q CA 1.885 57.667 55.803 -0.035 0.000 0.844 34 Q CB 0.112 28.823 28.738 -0.045 0.000 0.898 34 Q HN 0.425 nan 8.270 nan 0.000 0.426 35 E N 0.823 120.998 120.200 -0.043 0.000 2.051 35 E HA -0.195 4.166 4.350 0.019 0.000 0.192 35 E C 1.536 178.118 176.600 -0.031 0.000 0.991 35 E CA 1.572 57.944 56.400 -0.048 0.000 0.799 35 E CB -0.209 29.452 29.700 -0.066 0.000 0.748 35 E HN 0.497 nan 8.360 nan 0.000 0.449 36 D N -0.053 120.335 120.400 -0.019 0.000 2.097 36 D HA -0.137 4.514 4.640 0.019 0.000 0.195 36 D C 1.770 178.081 176.300 0.018 0.000 0.989 36 D CA 1.018 55.019 54.000 0.002 0.000 0.827 36 D CB -0.040 40.771 40.800 0.017 0.000 0.966 36 D HN 0.076 nan 8.370 nan 0.000 0.456 37 L N -0.069 121.165 121.223 0.018 0.000 2.042 37 L HA -0.203 4.148 4.340 0.019 0.000 0.210 37 L C 2.682 179.557 176.870 0.008 0.000 1.076 37 L CA 1.272 56.125 54.840 0.022 0.000 0.749 37 L CB -0.559 41.504 42.059 0.005 0.000 0.893 37 L HN 0.200 nan 8.230 nan 0.000 0.432 38 Q N -0.513 119.278 119.800 -0.016 0.000 2.124 38 Q HA -0.286 4.065 4.340 0.019 0.000 0.202 38 Q C 2.193 178.186 176.000 -0.011 0.000 0.977 38 Q CA 1.516 57.304 55.803 -0.025 0.000 0.850 38 Q CB -0.194 28.515 28.738 -0.048 0.000 0.901 38 Q HN 0.516 nan 8.270 nan 0.000 0.429 39 Q N 0.544 120.340 119.800 -0.006 0.000 2.226 39 Q HA -0.134 4.217 4.340 0.019 0.000 0.204 39 Q C 0.797 176.807 176.000 0.016 0.000 0.975 39 Q CA 0.803 56.606 55.803 -0.001 0.000 0.866 39 Q CB 0.353 29.088 28.738 -0.004 0.000 0.915 39 Q HN 0.095 nan 8.270 nan 0.000 0.440 40 R N -0.798 119.723 120.500 0.035 0.000 2.586 40 R HA 0.191 4.542 4.340 0.019 0.000 0.306 40 R C 0.734 177.068 176.300 0.057 0.000 1.079 40 R CA 0.526 56.668 56.100 0.070 0.000 1.083 40 R CB 0.299 30.680 30.300 0.135 0.000 1.306 40 R HN 0.417 nan 8.270 nan 0.000 0.567 41 G N 0.011 108.826 108.800 0.026 0.000 2.176 41 G HA2 -0.300 3.671 3.960 0.019 0.000 0.253 41 G HA3 -0.300 3.671 3.960 0.019 0.000 0.253 41 G C 0.288 175.188 174.900 -0.001 0.000 0.979 41 G CA 0.172 45.279 45.100 0.011 0.000 0.641 41 G HN 0.588 nan 8.290 nan 0.000 0.530 42 A N -0.121 122.698 122.820 -0.001 0.000 2.316 42 A HA 0.762 5.093 4.320 0.019 0.000 0.284 42 A C 0.476 178.055 177.584 -0.009 0.000 1.115 42 A CA 0.655 52.688 52.037 -0.007 0.000 0.812 42 A CB 0.757 19.753 19.000 -0.007 0.000 1.064 42 A HN 0.656 nan 8.150 nan 0.000 0.489 43 T N 1.980 116.541 114.554 0.011 0.000 2.738 43 T HA 0.503 4.864 4.350 0.019 0.000 0.298 43 T C -0.473 174.258 174.700 0.052 0.000 0.962 43 T CA -0.075 62.044 62.100 0.032 0.000 0.972 43 T CB 0.227 69.151 68.868 0.094 0.000 0.928 43 T HN 0.438 nan 8.240 nan 0.000 0.474 44 V N 4.532 124.419 119.914 -0.045 0.000 2.656 44 V HA 0.554 4.685 4.120 0.019 0.000 0.307 44 V C -1.242 174.747 176.094 -0.175 0.000 1.051 44 V CA -1.022 61.255 62.300 -0.038 0.000 0.893 44 V CB 1.615 33.389 31.823 -0.081 0.000 0.999 44 V HN 0.749 nan 8.190 nan 0.000 0.426 45 Y N 1.950 122.241 120.300 -0.015 0.000 2.462 45 Y HA 0.694 5.255 4.550 0.018 0.000 0.346 45 Y C -0.153 175.774 175.900 0.045 0.000 0.976 45 Y CA -0.955 57.177 58.100 0.054 0.000 1.044 45 Y CB 2.407 40.919 38.460 0.087 0.000 1.230 45 Y HN 0.362 nan 8.280 nan 0.000 0.455 46 V N 3.258 123.278 119.914 0.176 0.000 2.357 46 V HA 0.640 4.772 4.120 0.019 0.000 0.284 46 V C 0.127 176.203 176.094 -0.030 0.000 1.018 46 V CA -1.129 61.194 62.300 0.038 0.000 0.841 46 V CB 0.922 32.755 31.823 0.018 0.000 0.991 46 V HN 0.924 nan 8.190 nan 0.000 0.437 47 A N 4.106 126.842 122.820 -0.140 0.000 2.483 47 A HA 0.321 4.652 4.320 0.019 0.000 0.238 47 A C 0.411 177.816 177.584 -0.298 0.000 1.070 47 A CA -0.058 51.660 52.037 -0.531 0.000 0.770 47 A CB 0.051 18.835 19.000 -0.359 0.000 1.008 47 A HN 0.930 nan 8.150 nan 0.000 0.497 48 N N 2.342 120.806 118.700 -0.392 0.000 2.682 48 N HA 0.488 5.239 4.740 0.019 0.000 0.252 48 N C -1.108 174.349 175.510 -0.089 0.000 1.081 48 N CA -0.345 52.627 53.050 -0.131 0.000 0.844 48 N CB 0.297 38.686 38.487 -0.163 0.000 1.167 48 N HN 0.607 nan 8.380 nan 0.000 0.523 49 L N 0.533 121.815 121.223 0.098 0.000 2.299 49 L HA 0.512 4.864 4.340 0.019 0.000 0.268 49 L C 0.736 177.639 176.870 0.056 0.000 1.012 49 L CA -1.111 53.710 54.840 -0.033 0.000 0.816 49 L CB 1.343 43.267 42.059 -0.226 0.000 1.355 49 L HN 0.272 nan 8.230 nan 0.000 0.457 50 S N 0.403 116.100 115.700 -0.006 0.000 2.546 50 S HA 0.043 4.524 4.470 0.019 0.000 0.290 50 S C 1.058 175.659 174.600 0.002 0.000 1.290 50 S CA 0.112 58.316 58.200 0.007 0.000 1.069 50 S CB 1.111 64.315 63.200 0.006 0.000 0.846 50 S HN 0.861 nan 8.310 nan 0.000 0.495 51 G N 1.869 110.625 108.800 -0.074 0.000 2.484 51 G HA2 0.068 4.039 3.960 0.019 0.000 0.218 51 G HA3 0.068 4.039 3.960 0.019 0.000 0.218 51 G C -0.036 174.454 174.900 -0.683 0.000 1.130 51 G CA 0.333 45.223 45.100 -0.350 0.000 0.784 51 G HN 0.574 nan 8.290 nan 0.000 0.543 52 F N 0.099 120.084 119.950 0.058 0.000 2.577 52 F HA 0.621 5.160 4.527 0.019 0.000 0.344 52 F C -0.088 175.717 175.800 0.008 0.000 1.145 52 F CA -0.793 57.233 58.000 0.044 0.000 0.996 52 F CB 1.883 40.921 39.000 0.063 0.000 1.248 52 F HN -0.172 nan 8.300 nan 0.000 0.447 53 Q N 0.688 120.548 119.800 0.099 0.000 2.900 53 Q HA 0.292 4.644 4.340 0.019 0.000 0.297 53 Q C -0.792 175.190 176.000 -0.029 0.000 0.889 53 Q CA -0.584 55.239 55.803 0.033 0.000 0.777 53 Q CB 2.416 31.151 28.738 -0.006 0.000 1.518 53 Q HN 0.628 nan 8.270 nan 0.000 0.430 54 S N -0.575 115.096 115.700 -0.049 0.000 2.661 54 S HA 0.371 4.852 4.470 0.019 0.000 0.265 54 S C 0.256 174.759 174.600 -0.162 0.000 1.225 54 S CA -0.192 57.953 58.200 -0.092 0.000 0.986 54 S CB 0.696 63.865 63.200 -0.052 0.000 1.008 54 S HN 0.531 nan 8.310 nan 0.000 0.565 55 D N 0.603 120.864 120.400 -0.231 0.000 2.324 55 D HA 0.069 4.720 4.640 0.019 0.000 0.212 55 D C 0.184 176.219 176.300 -0.441 0.000 0.984 55 D CA 0.654 54.458 54.000 -0.326 0.000 0.885 55 D CB -0.123 40.455 40.800 -0.370 0.000 0.996 55 D HN 0.779 nan 8.370 nan 0.000 0.505 56 D N -0.148 120.124 120.400 -0.214 0.000 2.466 56 D HA 0.439 5.090 4.640 0.019 0.000 0.262 56 D C 0.817 177.082 176.300 -0.058 0.000 1.177 56 D CA -0.486 53.436 54.000 -0.131 0.000 1.035 56 D CB 1.166 42.135 40.800 0.283 0.000 1.105 56 D HN 0.142 nan 8.370 nan 0.000 0.551 57 G N -0.780 108.049 108.800 0.048 0.000 2.663 57 G HA2 -0.086 3.885 3.960 0.019 0.000 0.686 57 G HA3 -0.086 3.885 3.960 0.019 0.000 0.686 57 G C -2.224 172.684 174.900 0.013 0.000 1.246 57 G CA -0.415 44.711 45.100 0.044 0.000 0.795 57 G HN 0.426 nan 8.290 nan 0.000 0.627 58 P HA -0.053 nan 4.420 nan 0.000 0.216 58 P C 1.289 178.588 177.300 -0.000 0.000 1.150 58 P CA 1.788 64.904 63.100 0.025 0.000 0.837 58 P CB -0.063 31.655 31.700 0.030 0.000 0.786 59 N N -1.306 117.388 118.700 -0.010 0.000 2.280 59 N HA 0.120 4.871 4.740 0.019 0.000 0.192 59 N C 1.029 176.510 175.510 -0.048 0.000 1.109 59 N CA -0.327 52.711 53.050 -0.019 0.000 0.855 59 N CB 0.123 38.606 38.487 -0.006 0.000 0.974 59 N HN 0.095 nan 8.380 nan 0.000 0.482 60 G N 0.494 109.243 108.800 -0.084 0.000 2.667 60 G HA2 0.005 3.976 3.960 0.019 0.000 0.250 60 G HA3 0.005 3.976 3.960 0.019 0.000 0.250 60 G C 0.702 175.491 174.900 -0.184 0.000 1.212 60 G CA -0.393 44.620 45.100 -0.145 0.000 0.874 60 G HN 0.195 nan 8.290 nan 0.000 0.561 61 R N 0.265 120.640 120.500 -0.209 0.000 2.152 61 R HA -0.044 4.307 4.340 0.019 0.000 0.232 61 R C 2.736 178.882 176.300 -0.256 0.000 1.117 61 R CA 1.162 57.136 56.100 -0.208 0.000 0.981 61 R CB -0.228 29.943 30.300 -0.214 0.000 0.870 61 R HN 0.595 nan 8.270 nan 0.000 0.451 62 G N 1.134 109.666 108.800 -0.447 0.000 2.433 62 G HA2 -0.253 3.718 3.960 0.019 0.000 0.216 62 G HA3 -0.253 3.718 3.960 0.019 0.000 0.216 62 G C 1.199 175.957 174.900 -0.238 0.000 1.186 62 G CA 0.492 45.230 45.100 -0.604 0.000 0.779 62 G HN 0.184 nan 8.290 nan 0.000 0.543 63 E N 0.530 120.598 120.200 -0.219 0.000 2.150 63 E HA -0.093 4.268 4.350 0.019 0.000 0.193 63 E C 2.656 179.256 176.600 0.001 0.000 0.985 63 E CA 0.712 57.113 56.400 0.002 0.000 0.814 63 E CB -0.251 29.453 29.700 0.007 0.000 0.752 63 E HN 0.604 nan 8.360 nan 0.000 0.466 64 Q N 0.101 119.871 119.800 -0.049 0.000 2.050 64 Q HA -0.134 4.217 4.340 0.019 0.000 0.202 64 Q C 2.265 178.272 176.000 0.013 0.000 0.980 64 Q CA 0.930 56.718 55.803 -0.026 0.000 0.840 64 Q CB -0.153 28.545 28.738 -0.067 0.000 0.898 64 Q HN 0.127 nan 8.270 nan 0.000 0.424 65 L N 0.575 121.793 121.223 -0.009 0.000 2.093 65 L HA -0.134 4.217 4.340 0.019 0.000 0.208 65 L C 2.038 178.966 176.870 0.096 0.000 1.085 65 L CA 1.228 56.096 54.840 0.046 0.000 0.755 65 L CB -0.558 41.500 42.059 -0.002 0.000 0.904 65 L HN 0.215 nan 8.230 nan 0.000 0.435 66 L N 0.026 121.300 121.223 0.085 0.000 2.012 66 L HA -0.125 4.226 4.340 0.019 0.000 0.210 66 L C 2.504 179.406 176.870 0.053 0.000 1.073 66 L CA 2.215 57.104 54.840 0.080 0.000 0.748 66 L CB -1.189 40.941 42.059 0.120 0.000 0.891 66 L HN 0.272 nan 8.230 nan 0.000 0.431 67 A N -1.555 121.303 122.820 0.063 0.000 1.902 67 A HA -0.284 4.047 4.320 0.019 0.000 0.217 67 A C 2.310 179.929 177.584 0.058 0.000 1.181 67 A CA 1.810 53.876 52.037 0.049 0.000 0.623 67 A CB -1.215 17.817 19.000 0.053 0.000 0.818 67 A HN 0.645 nan 8.150 nan 0.000 0.443 68 Y N 0.553 120.832 120.300 -0.035 0.000 2.181 68 Y HA -0.153 4.408 4.550 0.018 0.000 0.288 68 Y C 2.373 178.229 175.900 -0.073 0.000 1.146 68 Y CA 1.626 59.697 58.100 -0.047 0.000 1.164 68 Y CB -0.440 37.994 38.460 -0.043 0.000 0.982 68 Y HN 0.060 nan 8.280 nan 0.000 0.515 69 V N 0.746 120.597 119.914 -0.105 0.000 2.332 69 V HA -0.359 3.772 4.120 0.019 0.000 0.248 69 V C 2.271 178.227 176.094 -0.230 0.000 1.055 69 V CA 2.425 64.608 62.300 -0.196 0.000 1.038 69 V CB -0.570 31.209 31.823 -0.075 0.000 0.651 69 V HN 0.359 nan 8.190 nan 0.000 0.450 70 K N 0.178 120.492 120.400 -0.144 0.000 2.097 70 K HA -0.174 4.157 4.320 0.019 0.000 0.206 70 K C 2.209 178.707 176.600 -0.170 0.000 1.049 70 K CA 1.901 58.113 56.287 -0.125 0.000 0.933 70 K CB -0.468 31.993 32.500 -0.066 0.000 0.717 70 K HN 0.747 nan 8.250 nan 0.000 0.442 71 T N -1.447 112.976 114.554 -0.219 0.000 2.904 71 T HA -0.050 4.312 4.350 0.019 0.000 0.267 71 T C 2.036 176.524 174.700 -0.354 0.000 1.059 71 T CA 0.799 62.760 62.100 -0.231 0.000 1.137 71 T CB -0.366 68.391 68.868 -0.186 0.000 0.879 71 T HN -0.095 nan 8.240 nan 0.000 0.467 72 V N 1.581 121.161 119.914 -0.556 0.000 2.358 72 V HA -0.009 4.123 4.120 0.019 0.000 0.246 72 V C 2.760 178.585 176.094 -0.449 0.000 1.047 72 V CA 1.318 63.183 62.300 -0.724 0.000 1.035 72 V CB -0.712 30.569 31.823 -0.904 0.000 0.658 72 V HN 0.450 nan 8.190 nan 0.000 0.452 73 L N 0.175 121.219 121.223 -0.300 0.000 2.046 73 L HA -0.160 4.191 4.340 0.019 0.000 0.208 73 L C 2.733 179.522 176.870 -0.135 0.000 1.077 73 L CA 1.659 56.393 54.840 -0.177 0.000 0.747 73 L CB -0.823 41.159 42.059 -0.129 0.000 0.896 73 L HN 0.365 nan 8.230 nan 0.000 0.432 74 A N -0.113 122.624 122.820 -0.137 0.000 1.972 74 A HA -0.111 4.220 4.320 0.019 0.000 0.219 74 A C 2.457 179.991 177.584 -0.084 0.000 1.169 74 A CA 1.665 53.647 52.037 -0.092 0.000 0.635 74 A CB -0.537 18.414 19.000 -0.082 0.000 0.810 74 A HN 0.413 nan 8.150 nan 0.000 0.446 75 A N -0.666 122.080 122.820 -0.122 0.000 2.016 75 A HA 0.044 4.375 4.320 0.019 0.000 0.217 75 A C 2.290 179.849 177.584 -0.041 0.000 1.162 75 A CA 2.058 54.049 52.037 -0.076 0.000 0.662 75 A CB -0.776 18.171 19.000 -0.088 0.000 0.812 75 A HN 0.690 nan 8.150 nan 0.000 0.450 76 T N -5.325 109.183 114.554 -0.076 0.000 3.037 76 T HA 0.400 4.761 4.350 0.019 0.000 0.252 76 T C 1.510 176.204 174.700 -0.011 0.000 1.073 76 T CA 1.180 63.269 62.100 -0.019 0.000 1.091 76 T CB 0.201 69.054 68.868 -0.025 0.000 0.935 76 T HN 1.597 nan 8.240 nan 0.000 0.488 77 G N 1.488 110.272 108.800 -0.027 0.000 2.176 77 G HA2 -0.038 3.934 3.960 0.019 0.000 0.253 77 G HA3 -0.038 3.934 3.960 0.019 0.000 0.253 77 G C 0.345 175.249 174.900 0.006 0.000 0.979 77 G CA 0.015 45.108 45.100 -0.010 0.000 0.641 77 G HN 1.144 nan 8.290 nan 0.000 0.530 78 A N -0.241 122.585 122.820 0.011 0.000 2.313 78 A HA 0.751 5.082 4.320 0.019 0.000 0.261 78 A C 1.597 179.213 177.584 0.053 0.000 1.090 78 A CA 1.377 53.454 52.037 0.068 0.000 0.807 78 A CB 0.434 19.494 19.000 0.101 0.000 1.055 78 A HN 1.427 nan 8.150 nan 0.000 0.492 79 T N -2.245 112.375 114.554 0.110 0.000 2.990 79 T HA 0.319 4.680 4.350 0.019 0.000 0.249 79 T C 0.509 175.156 174.700 -0.088 0.000 1.039 79 T CA 0.410 62.525 62.100 0.024 0.000 1.036 79 T CB -0.092 68.810 68.868 0.056 0.000 0.994 79 T HN 0.620 nan 8.240 nan 0.000 0.489 80 K N 0.697 120.992 120.400 -0.175 0.000 2.509 80 K HA 0.704 5.035 4.320 0.019 0.000 0.266 80 K C -1.456 174.992 176.600 -0.253 0.000 0.987 80 K CA -1.071 54.968 56.287 -0.414 0.000 0.868 80 K CB 3.079 35.004 32.500 -0.959 0.000 1.421 80 K HN 0.108 nan 8.250 nan 0.000 0.444 81 V N -1.734 118.057 119.914 -0.205 0.000 3.040 81 V HA 0.580 4.711 4.120 0.019 0.000 0.312 81 V C -1.148 174.922 176.094 -0.039 0.000 1.115 81 V CA -1.010 61.255 62.300 -0.058 0.000 0.998 81 V CB 2.038 33.823 31.823 -0.064 0.000 1.042 81 V HN 0.645 nan 8.190 nan 0.000 0.433 82 N N 2.519 121.243 118.700 0.041 0.000 2.444 82 N HA 0.545 5.296 4.740 0.019 0.000 0.262 82 N C -0.970 174.563 175.510 0.038 0.000 0.974 82 N CA -0.179 52.906 53.050 0.059 0.000 0.933 82 N CB 1.783 40.328 38.487 0.097 0.000 1.137 82 N HN 0.687 nan 8.380 nan 0.000 0.498 83 L N 2.093 123.335 121.223 0.033 0.000 2.276 83 L HA 0.444 4.795 4.340 0.019 0.000 0.286 83 L C -0.151 176.751 176.870 0.054 0.000 1.061 83 L CA -0.731 54.124 54.840 0.025 0.000 0.807 83 L CB 1.194 43.260 42.059 0.011 0.000 1.177 83 L HN 0.054 nan 8.230 nan 0.000 0.429 84 V N 2.760 122.679 119.914 0.009 0.000 2.349 84 V HA 0.590 4.721 4.120 0.019 0.000 0.284 84 V C 0.402 176.525 176.094 0.049 0.000 1.014 84 V CA -0.463 61.846 62.300 0.016 0.000 0.826 84 V CB 1.470 33.265 31.823 -0.046 0.000 1.009 84 V HN 0.870 nan 8.190 nan 0.000 0.431 85 G N 2.175 111.047 108.800 0.120 0.000 2.448 85 G HA2 0.559 4.530 3.960 0.019 0.000 0.324 85 G HA3 0.559 4.530 3.960 0.019 0.000 0.324 85 G C -1.233 173.838 174.900 0.285 0.000 1.203 85 G CA -0.443 44.786 45.100 0.214 0.000 0.954 85 G HN 0.735 nan 8.290 nan 0.000 0.480 86 H N 1.627 120.846 119.070 0.248 0.000 2.469 86 H HA 0.523 5.090 4.556 0.018 0.000 0.342 86 H C 0.692 176.036 175.328 0.026 0.000 1.115 86 H CA 0.338 56.417 56.048 0.052 0.000 1.204 86 H CB 1.704 31.366 29.762 -0.167 0.000 1.492 86 H HN 0.757 nan 8.280 nan 0.000 0.499 87 S N 2.432 117.832 115.700 -0.500 0.000 3.949 87 S HA -0.367 4.114 4.470 0.019 0.000 0.626 87 S C 1.675 176.155 174.600 -0.200 0.000 2.168 87 S CA 1.664 59.675 58.200 -0.314 0.000 4.124 87 S CB -1.254 61.759 63.200 -0.313 0.000 0.220 87 S HN 0.931 nan 8.310 nan 0.000 0.750 88 Q N 0.908 120.614 119.800 -0.157 0.000 2.297 88 Q HA -0.069 4.282 4.340 0.019 0.000 0.208 88 Q C 2.083 177.975 176.000 -0.180 0.000 0.981 88 Q CA 1.708 57.405 55.803 -0.178 0.000 0.876 88 Q CB -1.027 27.619 28.738 -0.153 0.000 0.921 88 Q HN 0.780 nan 8.270 nan 0.000 0.446 89 G N -0.287 108.432 108.800 -0.136 0.000 2.462 89 G HA2 -0.242 3.729 3.960 0.019 0.000 0.220 89 G HA3 -0.242 3.729 3.960 0.019 0.000 0.220 89 G C 1.180 176.027 174.900 -0.090 0.000 1.121 89 G CA 0.711 45.745 45.100 -0.110 0.000 0.758 89 G HN 0.517 nan 8.290 nan 0.000 0.559 90 G N 0.686 109.411 108.800 -0.125 0.000 2.421 90 G HA2 -0.056 3.915 3.960 0.019 0.000 0.217 90 G HA3 -0.056 3.915 3.960 0.019 0.000 0.217 90 G C 1.738 176.539 174.900 -0.165 0.000 1.143 90 G CA 0.534 45.541 45.100 -0.155 0.000 0.784 90 G HN 0.435 nan 8.290 nan 0.000 0.541 91 L N 0.550 121.655 121.223 -0.197 0.000 2.109 91 L HA -0.036 4.315 4.340 0.019 0.000 0.207 91 L C 3.084 179.947 176.870 -0.013 0.000 1.086 91 L CA 1.392 56.166 54.840 -0.109 0.000 0.760 91 L CB -0.840 41.035 42.059 -0.307 0.000 0.910 91 L HN 0.133 nan 8.230 nan 0.000 0.437 92 T N -0.964 113.533 114.554 -0.094 0.000 2.821 92 T HA -0.135 4.226 4.350 0.019 0.000 0.267 92 T C 2.181 176.895 174.700 0.023 0.000 1.046 92 T CA 1.546 63.604 62.100 -0.071 0.000 1.139 92 T CB -0.093 68.685 68.868 -0.150 0.000 0.871 92 T HN 0.229 nan 8.240 nan 0.000 0.454 93 S N 1.019 116.720 115.700 0.001 0.000 2.368 93 S HA -0.032 4.449 4.470 0.019 0.000 0.224 93 S C 2.172 176.808 174.600 0.061 0.000 1.029 93 S CA 0.820 59.034 58.200 0.024 0.000 0.988 93 S CB -0.178 63.027 63.200 0.008 0.000 0.838 93 S HN 0.422 nan 8.310 nan 0.000 0.462 94 R N -0.407 120.140 120.500 0.077 0.000 2.096 94 R HA -0.107 4.244 4.340 0.019 0.000 0.235 94 R C 2.193 178.567 176.300 0.124 0.000 1.127 94 R CA 1.480 57.653 56.100 0.122 0.000 0.968 94 R CB -0.414 29.980 30.300 0.158 0.000 0.861 94 R HN 0.505 nan 8.270 nan 0.000 0.440 95 Y N 0.918 121.213 120.300 -0.008 0.000 2.145 95 Y HA -0.249 4.312 4.550 0.018 0.000 0.286 95 Y C 2.062 177.945 175.900 -0.028 0.000 1.145 95 Y CA 1.498 59.531 58.100 -0.113 0.000 1.148 95 Y CB -0.218 38.143 38.460 -0.166 0.000 0.981 95 Y HN -0.229 nan 8.280 nan 0.000 0.507 96 V N 0.371 120.387 119.914 0.170 0.000 2.358 96 V HA -0.300 3.831 4.120 0.019 0.000 0.246 96 V C 2.646 178.738 176.094 -0.004 0.000 1.047 96 V CA 1.733 64.082 62.300 0.081 0.000 1.035 96 V CB -1.502 30.373 31.823 0.086 0.000 0.658 96 V HN 0.572 nan 8.190 nan 0.000 0.452 97 A N -0.215 122.605 122.820 0.001 0.000 2.019 97 A HA -0.057 4.274 4.320 0.019 0.000 0.219 97 A C 2.350 180.004 177.584 0.117 0.000 1.164 97 A CA 1.983 54.016 52.037 -0.006 0.000 0.644 97 A CB -0.521 18.465 19.000 -0.022 0.000 0.805 97 A HN 0.558 nan 8.150 nan 0.000 0.449 98 A N -0.281 122.567 122.820 0.047 0.000 1.874 98 A HA 0.111 4.442 4.320 0.019 0.000 0.214 98 A C 2.206 179.771 177.584 -0.032 0.000 1.189 98 A CA 1.711 53.769 52.037 0.034 0.000 0.615 98 A CB -0.932 18.105 19.000 0.062 0.000 0.830 98 A HN 1.086 nan 8.150 nan 0.000 0.443 99 V N -4.395 115.436 119.914 -0.138 0.000 3.235 99 V HA 0.546 4.677 4.120 0.019 0.000 0.259 99 V C 1.143 177.205 176.094 -0.054 0.000 1.133 99 V CA 1.046 63.265 62.300 -0.136 0.000 1.128 99 V CB -0.245 31.411 31.823 -0.278 0.000 0.757 99 V HN 0.768 nan 8.190 nan 0.000 0.469 100 A N 0.973 123.778 122.820 -0.025 0.000 3.308 100 A HA 0.602 4.933 4.320 0.019 0.000 0.275 100 A C -1.027 176.578 177.584 0.034 0.000 0.950 100 A CA -0.567 51.470 52.037 0.000 0.000 0.987 100 A CB 0.153 19.151 19.000 -0.004 0.000 1.146 100 A HN 0.362 nan 8.150 nan 0.000 0.488 101 P HA -0.237 nan 4.420 nan 0.000 0.217 101 P C 0.730 178.161 177.300 0.218 0.000 1.148 101 P CA 1.705 64.945 63.100 0.233 0.000 0.828 101 P CB 0.044 31.810 31.700 0.109 0.000 0.783 102 D N 0.025 120.467 120.400 0.070 0.000 2.310 102 D HA -0.105 4.546 4.640 0.019 0.000 0.212 102 D C 1.773 178.060 176.300 -0.022 0.000 0.965 102 D CA 0.710 54.724 54.000 0.022 0.000 0.879 102 D CB -0.691 40.107 40.800 -0.003 0.000 0.921 102 D HN 0.293 nan 8.370 nan 0.000 0.510 103 L N 0.488 121.691 121.223 -0.032 0.000 2.607 103 L HA 0.199 4.550 4.340 0.019 0.000 0.228 103 L C 0.212 176.996 176.870 -0.144 0.000 1.123 103 L CA -0.131 54.656 54.840 -0.089 0.000 0.890 103 L CB 0.741 42.759 42.059 -0.068 0.000 1.103 103 L HN -0.168 nan 8.230 nan 0.000 0.468 104 V N -0.388 119.436 119.914 -0.149 0.000 2.555 104 V HA 0.491 4.622 4.120 0.019 0.000 0.302 104 V C 0.718 176.665 176.094 -0.245 0.000 1.038 104 V CA -0.130 62.008 62.300 -0.270 0.000 0.887 104 V CB 1.703 33.246 31.823 -0.466 0.000 0.991 104 V HN 0.103 nan 8.190 nan 0.000 0.434 105 A N 3.253 125.941 122.820 -0.220 0.000 2.035 105 A HA 0.565 4.896 4.320 0.019 0.000 0.208 105 A C 0.805 178.415 177.584 0.042 0.000 1.206 105 A CA 0.811 52.793 52.037 -0.092 0.000 0.773 105 A CB 0.239 19.148 19.000 -0.152 0.000 0.878 105 A HN 1.136 nan 8.150 nan 0.000 0.469 106 S N -2.011 113.693 115.700 0.007 0.000 2.587 106 S HA 0.615 5.096 4.470 0.019 0.000 0.269 106 S C -1.457 173.207 174.600 0.107 0.000 1.154 106 S CA -0.532 57.740 58.200 0.120 0.000 0.824 106 S CB 1.483 64.839 63.200 0.259 0.000 1.118 106 S HN 0.524 nan 8.310 nan 0.000 0.462 107 V N 1.502 121.546 119.914 0.217 0.000 2.569 107 V HA 0.686 4.817 4.120 0.019 0.000 0.301 107 V C -0.686 175.649 176.094 0.402 0.000 1.044 107 V CA -0.327 62.125 62.300 0.253 0.000 0.874 107 V CB 1.790 33.785 31.823 0.288 0.000 1.002 107 V HN 1.055 nan 8.190 nan 0.000 0.424 108 T N 3.005 117.743 114.554 0.307 0.000 2.812 108 T HA 0.627 4.989 4.350 0.019 0.000 0.282 108 T C -0.075 174.668 174.700 0.071 0.000 0.990 108 T CA -0.507 61.755 62.100 0.270 0.000 0.960 108 T CB 1.632 70.639 68.868 0.232 0.000 0.948 108 T HN 0.877 nan 8.240 nan 0.000 0.438 109 T N 0.597 115.174 114.554 0.038 0.000 2.829 109 T HA 0.761 5.122 4.350 0.019 0.000 0.280 109 T C -0.689 173.879 174.700 -0.219 0.000 0.999 109 T CA -0.811 61.262 62.100 -0.045 0.000 0.983 109 T CB 0.587 69.480 68.868 0.043 0.000 0.968 109 T HN 0.251 nan 8.240 nan 0.000 0.446 110 I N 2.703 123.143 120.570 -0.216 0.000 2.411 110 I HA 0.598 4.779 4.170 0.019 0.000 0.284 110 I C 1.074 177.191 176.117 0.000 0.000 1.012 110 I CA -0.144 60.982 61.300 -0.291 0.000 1.119 110 I CB 1.197 39.042 38.000 -0.258 0.000 1.261 110 I HN 1.117 nan 8.210 nan 0.000 0.448 111 G N 3.555 112.405 108.800 0.084 0.000 2.323 111 G HA2 -0.242 3.729 3.960 0.019 0.000 0.292 111 G HA3 -0.242 3.729 3.960 0.019 0.000 0.292 111 G C 0.285 175.219 174.900 0.057 0.000 1.040 111 G CA 0.287 45.479 45.100 0.154 0.000 0.942 111 G HN 0.562 nan 8.290 nan 0.000 0.506 112 T N 2.158 116.694 114.554 -0.029 0.000 2.771 112 T HA 0.497 4.858 4.350 0.019 0.000 0.291 112 T C -1.641 172.931 174.700 -0.215 0.000 0.954 112 T CA -0.809 61.162 62.100 -0.214 0.000 1.045 112 T CB 2.041 70.630 68.868 -0.466 0.000 0.917 112 T HN 0.165 nan 8.240 nan 0.000 0.484 113 P HA 0.197 nan 4.420 nan 0.000 0.231 113 P C 0.087 177.325 177.300 -0.102 0.000 1.811 113 P CA -0.229 62.816 63.100 -0.092 0.000 1.051 113 P CB -0.189 31.466 31.700 -0.074 0.000 1.951 114 H N 1.292 120.382 119.070 0.034 0.000 2.457 114 H HA -0.025 4.542 4.556 0.018 0.000 0.297 114 H C 1.438 176.823 175.328 0.094 0.000 1.092 114 H CA 1.302 57.390 56.048 0.066 0.000 1.309 114 H CB 0.211 30.026 29.762 0.089 0.000 1.382 114 H HN 0.147 nan 8.280 nan 0.000 0.535 115 R N 0.420 121.028 120.500 0.180 0.000 2.509 115 R HA 0.299 4.650 4.340 0.019 0.000 0.300 115 R C 0.506 176.860 176.300 0.090 0.000 0.985 115 R CA 0.523 56.706 56.100 0.137 0.000 1.092 115 R CB 0.293 30.669 30.300 0.127 0.000 1.237 115 R HN 0.411 nan 8.270 nan 0.000 0.546 116 G N 0.661 109.496 108.800 0.059 0.000 2.728 116 G HA2 -0.235 3.737 3.960 0.019 0.000 0.294 116 G HA3 -0.235 3.737 3.960 0.019 0.000 0.294 116 G C -0.929 173.993 174.900 0.037 0.000 1.342 116 G CA -0.213 44.907 45.100 0.034 0.000 0.866 116 G HN 0.205 nan 8.290 nan 0.000 0.534 117 S N -1.014 114.711 115.700 0.041 0.000 2.532 117 S HA 0.621 5.102 4.470 0.019 0.000 0.299 117 S C 0.864 175.520 174.600 0.094 0.000 1.105 117 S CA 0.321 58.559 58.200 0.064 0.000 1.018 117 S CB 1.799 65.038 63.200 0.065 0.000 1.021 117 S HN 0.658 nan 8.310 nan 0.000 0.483 118 E N 2.631 122.893 120.200 0.104 0.000 2.268 118 E HA 0.009 4.370 4.350 0.019 0.000 0.195 118 E C 0.874 177.571 176.600 0.163 0.000 0.995 118 E CA 0.913 57.377 56.400 0.106 0.000 0.836 118 E CB -0.118 29.631 29.700 0.081 0.000 0.763 118 E HN 0.748 nan 8.360 nan 0.000 0.491 119 F N 0.435 120.417 119.950 0.053 0.000 2.325 119 F HA 0.037 4.575 4.527 0.019 0.000 0.299 119 F C 2.028 177.921 175.800 0.154 0.000 1.090 119 F CA 0.897 58.969 58.000 0.120 0.000 1.392 119 F CB -0.182 38.853 39.000 0.058 0.000 1.053 119 F HN 0.023 nan 8.300 nan 0.000 0.521 120 A N -0.217 122.676 122.820 0.123 0.000 1.897 120 A HA -0.140 4.191 4.320 0.019 0.000 0.215 120 A C 1.991 179.565 177.584 -0.017 0.000 1.181 120 A CA 1.776 53.831 52.037 0.030 0.000 0.620 120 A CB -0.820 18.209 19.000 0.048 0.000 0.821 120 A HN 0.324 nan 8.150 nan 0.000 0.443 121 D N -0.817 119.599 120.400 0.028 0.000 2.123 121 D HA -0.150 4.501 4.640 0.019 0.000 0.196 121 D C 1.584 177.897 176.300 0.022 0.000 0.992 121 D CA 1.307 55.323 54.000 0.027 0.000 0.833 121 D CB -0.466 40.367 40.800 0.055 0.000 0.954 121 D HN 0.448 nan 8.370 nan 0.000 0.455 122 F N 1.785 121.636 119.950 -0.165 0.000 2.051 122 F HA -0.217 4.321 4.527 0.019 0.000 0.296 122 F C 2.217 177.860 175.800 -0.262 0.000 1.122 122 F CA 1.067 58.926 58.000 -0.234 0.000 1.201 122 F CB -0.680 38.090 39.000 -0.384 0.000 0.978 122 F HN -0.205 nan 8.300 nan 0.000 0.472 123 V N 1.067 120.615 119.914 -0.611 0.000 2.332 123 V HA -0.361 3.771 4.120 0.019 0.000 0.248 123 V C 2.530 178.414 176.094 -0.350 0.000 1.055 123 V CA 2.327 64.261 62.300 -0.611 0.000 1.038 123 V CB -1.039 30.549 31.823 -0.392 0.000 0.651 123 V HN 0.572 nan 8.190 nan 0.000 0.450 124 Q N 0.231 119.907 119.800 -0.206 0.000 2.124 124 Q HA -0.165 4.187 4.340 0.019 0.000 0.202 124 Q C 2.218 178.150 176.000 -0.113 0.000 0.977 124 Q CA 2.092 57.821 55.803 -0.123 0.000 0.850 124 Q CB -0.495 28.202 28.738 -0.068 0.000 0.901 124 Q HN 0.624 nan 8.270 nan 0.000 0.429 125 G N 0.250 108.985 108.800 -0.109 0.000 2.418 125 G HA2 -0.207 3.764 3.960 0.019 0.000 0.217 125 G HA3 -0.207 3.764 3.960 0.019 0.000 0.217 125 G C 1.441 176.350 174.900 0.015 0.000 1.158 125 G CA 0.935 46.017 45.100 -0.030 0.000 0.771 125 G HN 0.289 nan 8.290 nan 0.000 0.545 126 V N 1.069 120.884 119.914 -0.166 0.000 2.287 126 V HA -0.177 3.954 4.120 0.019 0.000 0.248 126 V C 2.919 178.981 176.094 -0.053 0.000 1.053 126 V CA 1.598 63.800 62.300 -0.164 0.000 1.027 126 V CB -0.502 31.047 31.823 -0.456 0.000 0.646 126 V HN 0.347 nan 8.190 nan 0.000 0.447 127 L N 0.077 121.237 121.223 -0.106 0.000 2.131 127 L HA -0.156 4.195 4.340 0.019 0.000 0.210 127 L C 2.624 179.471 176.870 -0.039 0.000 1.092 127 L CA 1.420 56.216 54.840 -0.072 0.000 0.759 127 L CB -0.713 41.294 42.059 -0.087 0.000 0.903 127 L HN 0.381 nan 8.230 nan 0.000 0.435 128 A N -1.216 121.577 122.820 -0.046 0.000 2.121 128 A HA -0.201 4.130 4.320 0.019 0.000 0.218 128 A C 1.822 179.326 177.584 -0.134 0.000 1.154 128 A CA 1.012 52.992 52.037 -0.096 0.000 0.679 128 A CB -0.664 18.253 19.000 -0.138 0.000 0.795 128 A HN 0.415 nan 8.150 nan 0.000 0.458 129 Y N -0.055 120.200 120.300 -0.075 0.000 2.578 129 Y HA 0.014 4.575 4.550 0.018 0.000 0.297 129 Y C 0.574 176.441 175.900 -0.055 0.000 1.176 129 Y CA 0.365 58.428 58.100 -0.061 0.000 1.315 129 Y CB 0.199 38.619 38.460 -0.066 0.000 1.031 129 Y HN 0.253 nan 8.280 nan 0.000 0.524 130 D N 1.112 121.541 120.400 0.048 0.000 2.411 130 D HA 0.074 4.725 4.640 0.019 0.000 0.225 130 D C -1.632 174.660 176.300 -0.013 0.000 1.156 130 D CA -2.465 51.544 54.000 0.015 0.000 0.874 130 D CB 1.168 41.963 40.800 -0.008 0.000 1.034 130 D HN 0.076 nan 8.370 nan 0.000 0.502 131 P HA -0.133 nan 4.420 nan 0.000 0.225 131 P C 1.010 178.297 177.300 -0.023 0.000 1.148 131 P CA 0.987 64.072 63.100 -0.025 0.000 0.779 131 P CB 0.080 31.770 31.700 -0.015 0.000 0.780 132 T N -5.366 109.177 114.554 -0.018 0.000 3.067 132 T HA 0.277 4.638 4.350 0.019 0.000 0.257 132 T C 1.754 176.441 174.700 -0.021 0.000 1.105 132 T CA 0.896 62.986 62.100 -0.018 0.000 1.104 132 T CB -0.874 67.986 68.868 -0.015 0.000 0.925 132 T HN 0.215 nan 8.240 nan 0.000 0.498 133 G N 1.425 110.211 108.800 -0.024 0.000 2.212 133 G HA2 -0.308 3.663 3.960 0.019 0.000 0.266 133 G HA3 -0.308 3.663 3.960 0.019 0.000 0.266 133 G C 0.858 175.743 174.900 -0.025 0.000 0.978 133 G CA 0.534 45.617 45.100 -0.027 0.000 0.632 133 G HN 0.553 nan 8.290 nan 0.000 0.537 134 L N 1.497 122.707 121.223 -0.022 0.000 2.127 134 L HA -0.126 4.225 4.340 0.019 0.000 0.211 134 L C 3.166 180.020 176.870 -0.026 0.000 1.089 134 L CA 2.214 57.042 54.840 -0.021 0.000 0.757 134 L CB -0.620 41.428 42.059 -0.018 0.000 0.899 134 L HN 0.579 nan 8.230 nan 0.000 0.434 135 S N -1.518 114.163 115.700 -0.032 0.000 2.399 135 S HA -0.171 4.310 4.470 0.019 0.000 0.231 135 S C 2.071 176.645 174.600 -0.044 0.000 1.022 135 S CA 1.395 59.569 58.200 -0.043 0.000 0.983 135 S CB -0.393 62.776 63.200 -0.051 0.000 0.803 135 S HN 0.333 nan 8.310 nan 0.000 0.480 136 S N 1.640 117.317 115.700 -0.039 0.000 2.368 136 S HA -0.066 4.415 4.470 0.019 0.000 0.224 136 S C 2.079 176.662 174.600 -0.028 0.000 1.029 136 S CA 1.638 59.815 58.200 -0.038 0.000 0.988 136 S CB -0.849 62.329 63.200 -0.035 0.000 0.838 136 S HN 0.738 nan 8.310 nan 0.000 0.462 137 T N 2.034 116.575 114.554 -0.021 0.000 2.737 137 T HA -0.036 4.325 4.350 0.019 0.000 0.265 137 T C 1.981 176.678 174.700 -0.004 0.000 1.038 137 T CA 1.218 63.310 62.100 -0.013 0.000 1.144 137 T CB -0.436 68.426 68.868 -0.010 0.000 0.866 137 T HN 0.175 nan 8.240 nan 0.000 0.434 138 V N 1.224 121.134 119.914 -0.007 0.000 2.261 138 V HA -0.130 4.001 4.120 0.019 0.000 0.246 138 V C 2.414 178.523 176.094 0.025 0.000 1.047 138 V CA 1.420 63.723 62.300 0.006 0.000 1.015 138 V CB -0.597 31.216 31.823 -0.016 0.000 0.642 138 V HN 0.335 nan 8.190 nan 0.000 0.446 139 I N 0.763 121.328 120.570 -0.009 0.000 2.226 139 I HA -0.195 3.986 4.170 0.019 0.000 0.245 139 I C 2.551 178.688 176.117 0.033 0.000 1.100 139 I CA 1.660 62.959 61.300 -0.002 0.000 1.374 139 I CB -1.024 36.941 38.000 -0.057 0.000 1.057 139 I HN 0.211 nan 8.210 nan 0.000 0.413 140 A N 0.279 123.095 122.820 -0.006 0.000 1.883 140 A HA -0.182 4.149 4.320 0.019 0.000 0.217 140 A C 2.543 180.111 177.584 -0.026 0.000 1.186 140 A CA 2.088 54.104 52.037 -0.034 0.000 0.624 140 A CB -1.185 17.796 19.000 -0.031 0.000 0.822 140 A HN 0.408 nan 8.150 nan 0.000 0.444 141 A N -1.340 121.488 122.820 0.013 0.000 1.908 141 A HA -0.085 4.246 4.320 0.019 0.000 0.218 141 A C 2.075 179.677 177.584 0.029 0.000 1.181 141 A CA 1.691 53.737 52.037 0.016 0.000 0.627 141 A CB -0.735 18.285 19.000 0.034 0.000 0.818 141 A HN 0.665 nan 8.150 nan 0.000 0.445 142 F N 0.611 120.526 119.950 -0.059 0.000 2.102 142 F HA -0.156 4.382 4.527 0.018 0.000 0.298 142 F C 2.276 178.043 175.800 -0.056 0.000 1.105 142 F CA 2.083 60.055 58.000 -0.046 0.000 1.239 142 F CB -0.212 38.754 39.000 -0.056 0.000 0.991 142 F HN 0.033 nan 8.300 nan 0.000 0.474 143 V N 0.676 120.596 119.914 0.009 0.000 2.427 143 V HA -0.289 3.842 4.120 0.019 0.000 0.248 143 V C 2.133 178.011 176.094 -0.361 0.000 1.051 143 V CA 1.965 64.126 62.300 -0.231 0.000 1.048 143 V CB -0.851 30.744 31.823 -0.380 0.000 0.666 143 V HN 0.358 nan 8.190 nan 0.000 0.456 144 N N 0.308 118.854 118.700 -0.258 0.000 2.166 144 N HA -0.114 4.637 4.740 0.019 0.000 0.186 144 N C 1.797 177.256 175.510 -0.086 0.000 1.019 144 N CA 1.258 54.208 53.050 -0.166 0.000 0.856 144 N CB -0.418 38.016 38.487 -0.088 0.000 0.993 144 N HN 0.354 nan 8.380 nan 0.000 0.426 145 V N 1.156 121.004 119.914 -0.110 0.000 2.358 145 V HA -0.198 3.933 4.120 0.019 0.000 0.246 145 V C 2.018 178.051 176.094 -0.102 0.000 1.047 145 V CA 1.202 63.436 62.300 -0.111 0.000 1.035 145 V CB -0.681 31.048 31.823 -0.156 0.000 0.658 145 V HN 0.168 nan 8.190 nan 0.000 0.452 146 F N 2.064 121.852 119.950 -0.271 0.000 2.126 146 F HA -0.118 4.420 4.527 0.018 0.000 0.299 146 F C 2.159 177.978 175.800 0.032 0.000 1.096 146 F CA 1.821 59.719 58.000 -0.169 0.000 1.255 146 F CB -0.891 37.996 39.000 -0.187 0.000 0.997 146 F HN 0.139 nan 8.300 nan 0.000 0.479 147 G N 0.902 109.774 108.800 0.119 0.000 2.446 147 G HA2 -0.253 3.718 3.960 0.019 0.000 0.217 147 G HA3 -0.253 3.718 3.960 0.019 0.000 0.217 147 G C 1.813 176.705 174.900 -0.013 0.000 1.168 147 G CA 1.309 46.540 45.100 0.218 0.000 0.771 147 G HN 0.490 nan 8.290 nan 0.000 0.551 148 I N 0.370 120.923 120.570 -0.027 0.000 2.179 148 I HA -0.144 4.037 4.170 0.019 0.000 0.242 148 I C 2.715 178.774 176.117 -0.096 0.000 1.088 148 I CA 0.778 62.047 61.300 -0.050 0.000 1.357 148 I CB -0.246 37.730 38.000 -0.041 0.000 1.051 148 I HN 0.128 nan 8.210 nan 0.000 0.409 149 L N 0.219 121.358 121.223 -0.140 0.000 2.141 149 L HA -0.164 4.188 4.340 0.019 0.000 0.209 149 L C 2.681 179.443 176.870 -0.180 0.000 1.094 149 L CA 1.854 56.605 54.840 -0.148 0.000 0.763 149 L CB -0.853 41.116 42.059 -0.151 0.000 0.908 149 L HN 0.436 nan 8.230 nan 0.000 0.437 150 T N -4.655 109.723 114.554 -0.294 0.000 3.054 150 T HA -0.012 4.349 4.350 0.019 0.000 0.259 150 T C 1.158 175.769 174.700 -0.148 0.000 1.092 150 T CA 0.144 62.104 62.100 -0.233 0.000 1.121 150 T CB -0.104 68.527 68.868 -0.395 0.000 0.912 150 T HN 0.135 nan 8.240 nan 0.000 0.489 151 S N 2.338 117.945 115.700 -0.156 0.000 2.546 151 S HA 0.105 4.586 4.470 0.019 0.000 0.290 151 S C 1.731 176.263 174.600 -0.114 0.000 1.290 151 S CA 0.141 58.255 58.200 -0.144 0.000 1.069 151 S CB 0.395 63.537 63.200 -0.097 0.000 0.846 151 S HN 0.612 nan 8.310 nan 0.000 0.495 152 S N 3.395 119.020 115.700 -0.125 0.000 2.419 152 S HA -0.113 4.368 4.470 0.019 0.000 0.235 152 S C 1.386 175.951 174.600 -0.057 0.000 1.019 152 S CA 1.178 59.329 58.200 -0.081 0.000 0.982 152 S CB -0.547 62.603 63.200 -0.082 0.000 0.789 152 S HN 1.027 nan 8.310 nan 0.000 0.490 153 S N 0.737 116.401 115.700 -0.060 0.000 2.593 153 S HA 0.310 4.791 4.470 0.019 0.000 0.236 153 S C 0.189 174.766 174.600 -0.037 0.000 0.991 153 S CA -0.466 57.710 58.200 -0.040 0.000 0.963 153 S CB -0.489 62.690 63.200 -0.035 0.000 0.865 153 S HN 0.405 nan 8.310 nan 0.000 0.488 154 N N 2.749 121.420 118.700 -0.048 0.000 2.727 154 N HA -0.156 4.595 4.740 0.019 0.000 0.249 154 N C -0.627 174.864 175.510 -0.031 0.000 1.048 154 N CA 0.660 53.684 53.050 -0.043 0.000 0.714 154 N CB -1.749 36.717 38.487 -0.035 0.000 0.959 154 N HN 0.628 nan 8.380 nan 0.000 0.544 155 N N 1.190 119.871 118.700 -0.032 0.000 2.411 155 N HA -0.031 4.720 4.740 0.019 0.000 0.265 155 N C 1.322 176.830 175.510 -0.005 0.000 1.266 155 N CA 1.018 54.058 53.050 -0.018 0.000 0.889 155 N CB 0.596 39.071 38.487 -0.020 0.000 1.069 155 N HN 0.357 nan 8.380 nan 0.000 0.476 156 T N -0.099 114.454 114.554 -0.002 0.000 3.100 156 T HA -0.015 4.346 4.350 0.019 0.000 0.253 156 T C 0.751 175.459 174.700 0.014 0.000 1.118 156 T CA -0.146 61.956 62.100 0.003 0.000 1.058 156 T CB -0.192 68.675 68.868 -0.002 0.000 0.953 156 T HN 0.406 nan 8.240 nan 0.000 0.515 157 N N 2.856 121.566 118.700 0.017 0.000 2.739 157 N HA 0.090 4.841 4.740 0.019 0.000 0.266 157 N C -0.853 174.687 175.510 0.050 0.000 1.168 157 N CA -0.109 52.955 53.050 0.023 0.000 1.055 157 N CB -0.108 38.386 38.487 0.011 0.000 1.393 157 N HN 0.334 nan 8.380 nan 0.000 0.514 158 Q N 1.177 121.017 119.800 0.066 0.000 2.337 158 Q HA 0.279 4.630 4.340 0.019 0.000 0.270 158 Q C -1.384 174.669 176.000 0.089 0.000 1.043 158 Q CA -0.473 55.406 55.803 0.127 0.000 0.794 158 Q CB 2.153 30.978 28.738 0.146 0.000 1.281 158 Q HN 0.433 nan 8.270 nan 0.000 0.446 159 D N 1.197 121.673 120.400 0.125 0.000 2.517 159 D HA 0.337 4.988 4.640 0.019 0.000 0.263 159 D C 0.522 176.881 176.300 0.099 0.000 1.233 159 D CA -0.221 53.822 54.000 0.072 0.000 0.849 159 D CB 0.935 41.767 40.800 0.052 0.000 1.261 159 D HN 0.548 nan 8.370 nan 0.000 0.516 160 A N 2.778 125.614 122.820 0.028 0.000 1.917 160 A HA -0.168 4.163 4.320 0.019 0.000 0.219 160 A C 2.158 179.767 177.584 0.042 0.000 1.182 160 A CA 1.111 53.145 52.037 -0.005 0.000 0.633 160 A CB -0.355 18.496 19.000 -0.248 0.000 0.819 160 A HN 0.619 nan 8.150 nan 0.000 0.448 161 L N -1.165 120.064 121.223 0.010 0.000 2.093 161 L HA -0.175 4.176 4.340 0.019 0.000 0.208 161 L C 3.087 179.971 176.870 0.023 0.000 1.085 161 L CA 1.003 55.848 54.840 0.008 0.000 0.755 161 L CB -0.573 41.483 42.059 -0.005 0.000 0.904 161 L HN 0.456 nan 8.230 nan 0.000 0.435 162 A N 0.052 122.891 122.820 0.032 0.000 1.930 162 A HA -0.109 4.222 4.320 0.019 0.000 0.217 162 A C 2.542 180.145 177.584 0.032 0.000 1.175 162 A CA 1.536 53.590 52.037 0.028 0.000 0.627 162 A CB -0.578 18.438 19.000 0.026 0.000 0.815 162 A HN 0.383 nan 8.150 nan 0.000 0.443 163 A N -0.344 122.518 122.820 0.071 0.000 1.902 163 A HA -0.040 4.291 4.320 0.019 0.000 0.217 163 A C 2.128 179.748 177.584 0.060 0.000 1.181 163 A CA 1.755 53.841 52.037 0.082 0.000 0.623 163 A CB -0.631 18.497 19.000 0.214 0.000 0.818 163 A HN 0.703 nan 8.150 nan 0.000 0.443 164 L N 0.047 121.311 121.223 0.068 0.000 2.017 164 L HA -0.130 4.221 4.340 0.019 0.000 0.208 164 L C 2.278 179.156 176.870 0.013 0.000 1.073 164 L CA 2.712 57.576 54.840 0.040 0.000 0.745 164 L CB -0.650 41.421 42.059 0.020 0.000 0.894 164 L HN 0.465 nan 8.230 nan 0.000 0.432 165 K N -1.341 119.064 120.400 0.009 0.000 2.063 165 K HA -0.179 4.152 4.320 0.019 0.000 0.208 165 K C 1.870 178.469 176.600 -0.002 0.000 1.048 165 K CA 1.965 58.254 56.287 0.004 0.000 0.928 165 K CB -0.258 32.247 32.500 0.007 0.000 0.713 165 K HN 0.416 nan 8.250 nan 0.000 0.442 166 T N 1.661 116.205 114.554 -0.016 0.000 2.737 166 T HA -0.131 4.230 4.350 0.019 0.000 0.269 166 T C 1.530 176.188 174.700 -0.069 0.000 1.040 166 T CA 1.319 63.384 62.100 -0.058 0.000 1.142 166 T CB -0.056 68.752 68.868 -0.101 0.000 0.861 166 T HN 0.213 nan 8.240 nan 0.000 0.456 167 L N 1.460 122.658 121.223 -0.041 0.000 2.591 167 L HA 0.123 4.474 4.340 0.019 0.000 0.228 167 L C 1.396 178.265 176.870 -0.002 0.000 1.133 167 L CA -0.047 54.774 54.840 -0.033 0.000 0.880 167 L CB -0.791 41.258 42.059 -0.017 0.000 1.033 167 L HN 0.327 nan 8.230 nan 0.000 0.450 168 T N -3.783 110.775 114.554 0.007 0.000 2.860 168 T HA 0.044 4.405 4.350 0.019 0.000 0.299 168 T C 1.513 176.232 174.700 0.032 0.000 1.045 168 T CA 0.057 62.169 62.100 0.021 0.000 1.071 168 T CB 1.205 70.083 68.868 0.017 0.000 0.985 168 T HN 0.282 nan 8.240 nan 0.000 0.537 169 T N -0.438 114.141 114.554 0.042 0.000 2.788 169 T HA -0.060 4.302 4.350 0.019 0.000 0.268 169 T C 2.289 177.023 174.700 0.057 0.000 1.044 169 T CA 0.834 62.966 62.100 0.052 0.000 1.139 169 T CB -0.873 68.027 68.868 0.053 0.000 0.867 169 T HN 0.818 nan 8.240 nan 0.000 0.454 170 A N 1.337 124.186 122.820 0.048 0.000 1.873 170 A HA -0.067 4.264 4.320 0.019 0.000 0.215 170 A C 2.449 180.070 177.584 0.062 0.000 1.186 170 A CA 1.823 53.889 52.037 0.049 0.000 0.616 170 A CB -0.941 18.081 19.000 0.037 0.000 0.823 170 A HN 0.499 nan 8.150 nan 0.000 0.442 171 Q N -0.168 119.667 119.800 0.058 0.000 2.079 171 Q HA 0.036 4.387 4.340 0.019 0.000 0.200 171 Q C 2.046 178.113 176.000 0.112 0.000 0.974 171 Q CA 1.955 57.802 55.803 0.074 0.000 0.840 171 Q CB -0.653 28.114 28.738 0.048 0.000 0.898 171 Q HN 0.543 nan 8.270 nan 0.000 0.430 172 A N 0.298 123.174 122.820 0.092 0.000 1.940 172 A HA -0.110 4.221 4.320 0.019 0.000 0.219 172 A C 2.274 179.973 177.584 0.192 0.000 1.176 172 A CA 1.939 54.055 52.037 0.132 0.000 0.631 172 A CB -1.138 17.916 19.000 0.088 0.000 0.814 172 A HN 0.500 nan 8.150 nan 0.000 0.446 173 A N -1.096 121.807 122.820 0.138 0.000 1.902 173 A HA -0.096 4.235 4.320 0.019 0.000 0.217 173 A C 2.306 179.971 177.584 0.135 0.000 1.181 173 A CA 2.308 54.420 52.037 0.126 0.000 0.623 173 A CB -1.226 17.827 19.000 0.089 0.000 0.818 173 A HN 0.432 nan 8.150 nan 0.000 0.443 174 T N -1.702 112.936 114.554 0.140 0.000 2.777 174 T HA -0.142 4.219 4.350 0.019 0.000 0.266 174 T C 1.782 176.599 174.700 0.196 0.000 1.040 174 T CA 1.557 63.738 62.100 0.135 0.000 1.141 174 T CB -0.415 68.527 68.868 0.123 0.000 0.868 174 T HN 0.547 nan 8.240 nan 0.000 0.444 175 Y N 2.949 123.329 120.300 0.133 0.000 2.165 175 Y HA -0.189 4.372 4.550 0.018 0.000 0.286 175 Y C 2.144 178.187 175.900 0.239 0.000 1.155 175 Y CA 1.263 59.494 58.100 0.218 0.000 1.164 175 Y CB -0.500 38.062 38.460 0.170 0.000 0.978 175 Y HN 0.138 nan 8.280 nan 0.000 0.513 176 N N 0.194 119.027 118.700 0.222 0.000 2.309 176 N HA -0.157 4.594 4.740 0.019 0.000 0.182 176 N C 1.653 177.184 175.510 0.035 0.000 1.018 176 N CA 1.442 54.564 53.050 0.120 0.000 0.876 176 N CB -0.311 38.274 38.487 0.163 0.000 0.972 176 N HN 0.605 nan 8.380 nan 0.000 0.434 177 Q N 0.134 119.952 119.800 0.030 0.000 2.137 177 Q HA 0.089 4.440 4.340 0.019 0.000 0.198 177 Q C 1.183 177.121 176.000 -0.103 0.000 0.960 177 Q CA 0.736 56.529 55.803 -0.017 0.000 0.847 177 Q CB 0.098 28.839 28.738 0.005 0.000 0.915 177 Q HN 0.346 nan 8.270 nan 0.000 0.448 178 N N -0.549 118.059 118.700 -0.153 0.000 2.354 178 N HA -0.065 4.686 4.740 0.019 0.000 0.179 178 N C -0.249 174.775 175.510 -0.811 0.000 1.021 178 N CA 0.950 53.753 53.050 -0.413 0.000 0.887 178 N CB 0.345 38.622 38.487 -0.350 0.000 0.974 178 N HN 0.234 nan 8.380 nan 0.000 0.437 179 Y N 1.080 121.221 120.300 -0.265 0.000 2.562 179 Y HA 0.345 4.906 4.550 0.018 0.000 0.363 179 Y C -2.145 173.653 175.900 -0.170 0.000 0.991 179 Y CA -2.236 55.690 58.100 -0.289 0.000 1.121 179 Y CB 0.771 38.896 38.460 -0.559 0.000 1.159 179 Y HN -0.048 nan 8.280 nan 0.000 0.651 180 P HA 0.094 nan 4.420 nan 0.000 0.270 180 P C -0.078 177.254 177.300 0.052 0.000 1.223 180 P CA 0.167 63.272 63.100 0.008 0.000 0.785 180 P CB 1.937 33.623 31.700 -0.024 0.000 0.923 181 S N -0.456 115.288 115.700 0.073 0.000 2.543 181 S HA 0.504 4.985 4.470 0.019 0.000 0.271 181 S C 0.799 175.421 174.600 0.037 0.000 1.148 181 S CA -0.131 58.126 58.200 0.094 0.000 0.914 181 S CB 1.057 64.390 63.200 0.221 0.000 1.096 181 S HN 0.447 nan 8.310 nan 0.000 0.471 182 A N 3.119 125.937 122.820 -0.002 0.000 2.121 182 A HA 0.188 4.519 4.320 0.019 0.000 0.218 182 A C 1.823 179.353 177.584 -0.090 0.000 1.154 182 A CA 1.599 53.610 52.037 -0.043 0.000 0.679 182 A CB -0.948 18.019 19.000 -0.056 0.000 0.795 182 A HN 1.160 nan 8.150 nan 0.000 0.458 183 G N -1.003 107.710 108.800 -0.147 0.000 2.848 183 G HA2 0.322 4.294 3.960 0.019 0.000 0.208 183 G HA3 0.322 4.294 3.960 0.019 0.000 0.208 183 G C 0.420 175.191 174.900 -0.216 0.000 1.152 183 G CA -0.055 44.836 45.100 -0.348 0.000 0.789 183 G HN 0.393 nan 8.290 nan 0.000 0.531 184 L N 0.680 121.879 121.223 -0.040 0.000 2.317 184 L HA 0.596 4.947 4.340 0.019 0.000 0.281 184 L C 1.043 177.920 176.870 0.010 0.000 1.024 184 L CA -0.985 53.870 54.840 0.024 0.000 0.810 184 L CB 1.855 43.969 42.059 0.093 0.000 1.240 184 L HN 0.093 nan 8.230 nan 0.000 0.427 185 G N 1.078 109.889 108.800 0.019 0.000 2.563 185 G HA2 0.554 4.525 3.960 0.019 0.000 0.283 185 G HA3 0.554 4.525 3.960 0.019 0.000 0.283 185 G C -0.317 174.602 174.900 0.031 0.000 1.309 185 G CA -0.368 44.743 45.100 0.018 0.000 1.022 185 G HN 0.753 nan 8.290 nan 0.000 0.501 186 A N 0.037 122.873 122.820 0.027 0.000 2.445 186 A HA 0.551 4.883 4.320 0.019 0.000 0.242 186 A C -2.094 175.514 177.584 0.041 0.000 1.075 186 A CA -0.794 51.261 52.037 0.030 0.000 0.777 186 A CB -0.141 18.873 19.000 0.023 0.000 1.013 186 A HN 0.418 nan 8.150 nan 0.000 0.493 187 P HA 0.257 nan 4.420 nan 0.000 0.264 187 P C 0.945 178.273 177.300 0.047 0.000 1.193 187 P CA 1.829 64.961 63.100 0.054 0.000 0.763 187 P CB 0.592 32.324 31.700 0.052 0.000 0.810 188 G N 2.549 111.380 108.800 0.052 0.000 2.155 188 G HA2 -0.291 3.680 3.960 0.019 0.000 0.257 188 G HA3 -0.291 3.680 3.960 0.019 0.000 0.257 188 G C 0.875 175.799 174.900 0.040 0.000 0.983 188 G CA 0.574 45.701 45.100 0.045 0.000 0.676 188 G HN 0.618 nan 8.290 nan 0.000 0.528 189 S N -1.980 113.745 115.700 0.041 0.000 2.511 189 S HA 0.255 4.737 4.470 0.019 0.000 0.214 189 S C 1.533 176.156 174.600 0.039 0.000 0.997 189 S CA 1.127 59.348 58.200 0.035 0.000 0.908 189 S CB 0.282 63.500 63.200 0.030 0.000 0.803 189 S HN 1.978 nan 8.310 nan 0.000 0.504 190 c N 2.313 120.942 118.600 0.048 0.000 4.350 190 c HA -0.123 4.458 4.570 0.019 0.000 0.302 190 c C -0.137 173.982 174.090 0.049 0.000 1.390 190 c CA 0.433 56.795 56.329 0.054 0.000 2.016 190 c CB -2.586 39.953 42.510 0.049 0.000 1.271 190 c HN 0.733 nan 8.230 nan 0.000 0.760 191 Q N 0.129 119.956 119.800 0.045 0.000 2.413 191 Q HA 0.600 4.951 4.340 0.019 0.000 0.276 191 Q C 0.224 176.245 176.000 0.035 0.000 1.099 191 Q CA -0.093 55.731 55.803 0.036 0.000 0.814 191 Q CB 1.986 30.739 28.738 0.025 0.000 1.379 191 Q HN 0.604 nan 8.270 nan 0.000 0.436 192 T N -0.689 113.880 114.554 0.025 0.000 2.852 192 T HA 0.685 5.046 4.350 0.019 0.000 0.281 192 T C 0.291 174.979 174.700 -0.019 0.000 0.993 192 T CA 0.300 62.404 62.100 0.008 0.000 0.933 192 T CB 1.006 69.878 68.868 0.007 0.000 1.187 192 T HN 0.651 nan 8.240 nan 0.000 0.559 193 G N -0.135 108.629 108.800 -0.061 0.000 3.194 193 G HA2 0.664 4.635 3.960 0.019 0.000 0.160 193 G HA3 0.664 4.635 3.960 0.019 0.000 0.160 193 G C -0.323 174.521 174.900 -0.093 0.000 1.267 193 G CA -0.097 44.961 45.100 -0.072 0.000 0.962 193 G HN 0.977 nan 8.290 nan 0.000 0.612 194 A N 0.231 122.983 122.820 -0.113 0.000 2.304 194 A HA 0.637 4.968 4.320 0.019 0.000 0.271 194 A C -1.136 176.347 177.584 -0.167 0.000 1.091 194 A CA -0.992 50.978 52.037 -0.112 0.000 0.812 194 A CB 0.906 19.850 19.000 -0.093 0.000 1.056 194 A HN 0.363 nan 8.150 nan 0.000 0.489 195 P HA 0.023 nan 4.420 nan 0.000 0.236 195 P C 0.386 177.549 177.300 -0.229 0.000 1.177 195 P CA 1.395 64.378 63.100 -0.195 0.000 0.773 195 P CB 0.036 31.658 31.700 -0.130 0.000 0.878 196 T N -2.752 111.705 114.554 -0.162 0.000 2.816 196 T HA 0.591 4.952 4.350 0.019 0.000 0.299 196 T C -1.330 173.309 174.700 -0.102 0.000 1.230 196 T CA -0.819 61.207 62.100 -0.124 0.000 1.007 196 T CB 2.783 71.602 68.868 -0.083 0.000 1.289 196 T HN 0.133 nan 8.240 nan 0.000 0.508 197 E N -0.201 119.952 120.200 -0.079 0.000 2.390 197 E HA 0.604 4.965 4.350 0.019 0.000 0.277 197 E C -1.677 174.829 176.600 -0.156 0.000 0.939 197 E CA -1.100 55.244 56.400 -0.093 0.000 0.769 197 E CB 2.085 31.753 29.700 -0.054 0.000 1.251 197 E HN 0.535 nan 8.360 nan 0.000 0.450 198 T N 1.674 116.137 114.554 -0.153 0.000 2.892 198 T HA 0.360 4.721 4.350 0.019 0.000 0.311 198 T C -0.990 173.606 174.700 -0.174 0.000 1.033 198 T CA -0.517 61.473 62.100 -0.183 0.000 0.991 198 T CB 0.960 69.760 68.868 -0.113 0.000 0.981 198 T HN 0.342 nan 8.240 nan 0.000 0.457 199 V N 2.367 122.132 119.914 -0.249 0.000 2.384 199 V HA 0.649 4.780 4.120 0.019 0.000 0.287 199 V C 1.217 177.238 176.094 -0.121 0.000 1.020 199 V CA -0.378 61.826 62.300 -0.159 0.000 0.850 199 V CB 1.089 32.831 31.823 -0.135 0.000 0.987 199 V HN 1.128 nan 8.190 nan 0.000 0.436 200 G N 3.604 112.357 108.800 -0.078 0.000 2.258 200 G HA2 0.002 3.974 3.960 0.019 0.000 0.274 200 G HA3 0.002 3.974 3.960 0.019 0.000 0.274 200 G C 1.138 176.003 174.900 -0.058 0.000 1.021 200 G CA 0.750 45.816 45.100 -0.056 0.000 0.798 200 G HN 2.336 nan 8.290 nan 0.000 0.507 201 G N -1.657 107.100 108.800 -0.073 0.000 2.157 201 G HA2 -0.265 3.706 3.960 0.019 0.000 0.248 201 G HA3 -0.265 3.706 3.960 0.019 0.000 0.248 201 G C -0.028 174.826 174.900 -0.076 0.000 0.979 201 G CA 0.352 45.414 45.100 -0.063 0.000 0.650 201 G HN 1.084 nan 8.290 nan 0.000 0.529 202 N N 1.030 119.657 118.700 -0.121 0.000 2.417 202 N HA 0.435 5.186 4.740 0.019 0.000 0.274 202 N C -0.573 174.767 175.510 -0.283 0.000 0.987 202 N CA -0.131 52.835 53.050 -0.139 0.000 0.912 202 N CB 1.556 39.992 38.487 -0.086 0.000 1.177 202 N HN 0.091 nan 8.380 nan 0.000 0.490 203 T N 1.718 116.179 114.554 -0.154 0.000 2.856 203 T HA 0.266 4.627 4.350 0.019 0.000 0.292 203 T C -0.294 174.402 174.700 -0.007 0.000 0.980 203 T CA -0.082 61.933 62.100 -0.141 0.000 1.091 203 T CB 0.435 69.276 68.868 -0.044 0.000 0.936 203 T HN 0.367 nan 8.240 nan 0.000 0.503 204 H N 1.344 120.405 119.070 -0.016 0.000 2.538 204 H HA 0.453 5.020 4.556 0.018 0.000 0.353 204 H C -0.501 174.811 175.328 -0.026 0.000 1.109 204 H CA -1.104 54.942 56.048 -0.003 0.000 1.192 204 H CB 1.454 31.224 29.762 0.012 0.000 1.555 204 H HN 0.293 nan 8.280 nan 0.000 0.518 205 L N 4.550 125.846 121.223 0.122 0.000 2.292 205 L HA 0.321 4.672 4.340 0.019 0.000 0.284 205 L C -0.568 176.228 176.870 -0.122 0.000 1.065 205 L CA -0.450 54.365 54.840 -0.041 0.000 0.806 205 L CB 0.754 42.860 42.059 0.078 0.000 1.175 205 L HN 0.363 nan 8.230 nan 0.000 0.431 206 L N 4.076 125.081 121.223 -0.364 0.000 2.322 206 L HA 0.570 4.922 4.340 0.019 0.000 0.281 206 L C -1.067 175.537 176.870 -0.443 0.000 1.014 206 L CA -0.657 54.010 54.840 -0.288 0.000 0.815 206 L CB 1.378 43.173 42.059 -0.440 0.000 1.247 206 L HN 0.421 nan 8.230 nan 0.000 0.421 207 Y N 0.371 120.790 120.300 0.198 0.000 2.615 207 Y HA 0.688 5.247 4.550 0.015 0.000 0.341 207 Y C 0.001 176.066 175.900 0.275 0.000 1.089 207 Y CA -0.771 57.472 58.100 0.238 0.000 1.049 207 Y CB 2.521 41.182 38.460 0.334 0.000 1.296 207 Y HN 0.617 nan 8.280 nan 0.000 0.470 208 S N -0.119 115.850 115.700 0.449 0.000 2.595 208 S HA 0.771 5.252 4.470 0.019 0.000 0.270 208 S C -2.092 172.790 174.600 0.470 0.000 1.145 208 S CA -0.940 57.451 58.200 0.318 0.000 0.825 208 S CB 1.532 64.952 63.200 0.367 0.000 1.107 208 S HN 1.032 nan 8.310 nan 0.000 0.461 209 W N -0.051 121.411 121.300 0.270 0.000 3.146 209 W HA 0.910 5.583 4.660 0.023 0.000 0.319 209 W C -1.225 175.485 176.519 0.318 0.000 1.258 209 W CA -0.629 56.889 57.345 0.288 0.000 1.189 209 W CB 0.802 30.494 29.460 0.385 0.000 1.412 209 W HN 1.203 nan 8.180 nan 0.000 0.567 210 A N 0.904 124.090 122.820 0.609 0.000 2.515 210 A HA 0.916 5.247 4.320 0.019 0.000 0.296 210 A C -0.570 177.318 177.584 0.507 0.000 1.094 210 A CA -0.506 51.814 52.037 0.472 0.000 0.718 210 A CB 1.327 20.510 19.000 0.305 0.000 1.307 210 A HN 1.611 nan 8.150 nan 0.000 0.408 211 G N -0.145 108.941 108.800 0.477 0.000 2.343 211 G HA2 0.510 4.481 3.960 0.019 0.000 0.319 211 G HA3 0.510 4.481 3.960 0.019 0.000 0.319 211 G C 0.063 175.131 174.900 0.281 0.000 1.126 211 G CA 0.259 45.630 45.100 0.452 0.000 0.889 211 G HN 1.320 nan 8.290 nan 0.000 0.457 212 T N -0.677 113.993 114.554 0.193 0.000 3.483 212 T HA 0.481 4.842 4.350 0.019 0.000 0.258 212 T C 1.431 176.202 174.700 0.117 0.000 1.013 212 T CA 0.411 62.592 62.100 0.134 0.000 1.078 212 T CB 0.978 69.897 68.868 0.085 0.000 1.111 212 T HN 0.599 nan 8.240 nan 0.000 0.538 213 A N 1.642 124.557 122.820 0.157 0.000 1.930 213 A HA 0.228 4.559 4.320 0.019 0.000 0.217 213 A C 1.124 178.788 177.584 0.133 0.000 1.175 213 A CA 0.586 52.708 52.037 0.142 0.000 0.627 213 A CB -0.349 18.759 19.000 0.181 0.000 0.815 213 A HN 0.633 nan 8.150 nan 0.000 0.443 214 I N 1.653 122.307 120.570 0.140 0.000 2.347 214 I HA 0.203 4.384 4.170 0.019 0.000 0.294 214 I C -0.395 175.782 176.117 0.100 0.000 1.090 214 I CA 0.109 61.493 61.300 0.139 0.000 1.314 214 I CB -0.142 37.920 38.000 0.103 0.000 1.423 214 I HN 0.316 nan 8.210 nan 0.000 0.503 215 Q N 8.244 128.106 119.800 0.104 0.000 2.337 215 Q HA 0.465 4.816 4.340 0.019 0.000 0.266 215 Q C -2.424 173.618 176.000 0.069 0.000 1.023 215 Q CA -1.846 54.000 55.803 0.073 0.000 0.829 215 Q CB 2.685 31.460 28.738 0.062 0.000 1.306 215 Q HN 0.355 nan 8.270 nan 0.000 0.449 216 P HA 0.073 nan 4.420 nan 0.000 0.276 216 P C 0.126 177.452 177.300 0.042 0.000 1.235 216 P CA 0.034 63.156 63.100 0.038 0.000 0.772 216 P CB 0.839 32.553 31.700 0.023 0.000 0.871 217 T N 0.892 115.475 114.554 0.048 0.000 3.016 217 T HA 0.398 4.760 4.350 0.019 0.000 0.271 217 T C 0.459 175.182 174.700 0.038 0.000 0.968 217 T CA -0.164 61.962 62.100 0.044 0.000 0.891 217 T CB 0.135 69.034 68.868 0.052 0.000 1.149 217 T HN 0.429 nan 8.240 nan 0.000 0.524 218 I N 0.420 121.012 120.570 0.038 0.000 2.785 218 I HA 0.573 4.755 4.170 0.019 0.000 0.293 218 I C -2.110 174.027 176.117 0.033 0.000 1.446 218 I CA -0.576 60.745 61.300 0.035 0.000 1.028 218 I CB 2.142 40.165 38.000 0.038 0.000 1.349 218 I HN 0.082 nan 8.210 nan 0.000 0.438 219 S N 5.576 121.296 115.700 0.033 0.000 2.557 219 S HA 0.890 5.371 4.470 0.019 0.000 0.291 219 S C -1.644 172.986 174.600 0.051 0.000 1.116 219 S CA -0.368 57.853 58.200 0.036 0.000 0.992 219 S CB 1.636 64.854 63.200 0.029 0.000 1.028 219 S HN 0.429 nan 8.310 nan 0.000 0.484 220 V N 5.365 125.322 119.914 0.071 0.000 2.817 220 V HA 0.517 4.648 4.120 0.019 0.000 0.303 220 V C -0.131 176.087 176.094 0.206 0.000 1.151 220 V CA -0.787 61.579 62.300 0.110 0.000 0.929 220 V CB 1.418 33.295 31.823 0.091 0.000 1.030 220 V HN 1.126 nan 8.190 nan 0.000 0.427 221 F N 4.119 124.069 119.950 0.000 0.000 3.090 221 F HA -0.289 4.249 4.527 0.018 0.000 0.282 221 F C 1.419 177.217 175.800 -0.003 0.000 0.923 221 F CA 1.037 59.037 58.000 -0.001 0.000 0.977 221 F CB -0.451 38.548 39.000 -0.001 0.000 0.954 221 F HN 1.187 nan 8.300 nan 0.000 0.695 222 G N -0.522 108.316 108.800 0.064 0.000 2.253 222 G HA2 -0.317 3.654 3.960 0.019 0.000 0.251 222 G HA3 -0.317 3.654 3.960 0.019 0.000 0.251 222 G C 0.023 174.895 174.900 -0.046 0.000 0.998 222 G CA 0.036 45.109 45.100 -0.044 0.000 0.621 222 G HN 0.753 nan 8.290 nan 0.000 0.524 223 V N 1.879 121.781 119.914 -0.020 0.000 2.546 223 V HA 0.607 4.738 4.120 0.019 0.000 0.284 223 V C 0.540 176.635 176.094 0.001 0.000 1.050 223 V CA 0.340 62.628 62.300 -0.020 0.000 0.981 223 V CB 1.610 33.430 31.823 -0.005 0.000 0.990 223 V HN 0.292 nan 8.190 nan 0.000 0.474 224 T N 3.716 118.261 114.554 -0.016 0.000 2.779 224 T HA 0.585 4.946 4.350 0.019 0.000 0.280 224 T C 0.348 175.041 174.700 -0.012 0.000 0.987 224 T CA -0.292 61.804 62.100 -0.007 0.000 0.966 224 T CB 1.445 70.305 68.868 -0.013 0.000 0.933 224 T HN 0.948 nan 8.240 nan 0.000 0.442 225 G N 1.308 110.116 108.800 0.012 0.000 2.412 225 G HA2 0.692 4.663 3.960 0.019 0.000 0.318 225 G HA3 0.692 4.663 3.960 0.019 0.000 0.318 225 G C -0.684 174.242 174.900 0.044 0.000 1.146 225 G CA -0.654 44.462 45.100 0.026 0.000 0.882 225 G HN 0.943 nan 8.290 nan 0.000 0.501 226 A N 0.553 123.416 122.820 0.071 0.000 2.387 226 A HA 0.946 5.277 4.320 0.019 0.000 0.303 226 A C -0.185 177.602 177.584 0.338 0.000 1.145 226 A CA -0.631 51.487 52.037 0.135 0.000 0.801 226 A CB 1.784 20.808 19.000 0.039 0.000 1.342 226 A HN 0.736 nan 8.150 nan 0.000 0.440 227 T N 0.881 115.613 114.554 0.297 0.000 2.916 227 T HA 0.393 4.754 4.350 0.019 0.000 0.298 227 T C -1.532 173.281 174.700 0.188 0.000 1.031 227 T CA -0.322 61.909 62.100 0.218 0.000 0.993 227 T CB 1.423 70.343 68.868 0.088 0.000 1.045 227 T HN 0.615 nan 8.240 nan 0.000 0.454 228 D N 2.449 122.866 120.400 0.029 0.000 2.422 228 D HA 0.131 4.782 4.640 0.019 0.000 0.227 228 D C 1.511 177.815 176.300 0.006 0.000 1.190 228 D CA -0.287 53.737 54.000 0.040 0.000 0.905 228 D CB 0.822 41.554 40.800 -0.113 0.000 1.034 228 D HN 0.616 nan 8.370 nan 0.000 0.507 229 T N -0.407 114.177 114.554 0.050 0.000 3.163 229 T HA -0.127 4.234 4.350 0.019 0.000 0.260 229 T C 1.683 176.406 174.700 0.039 0.000 1.156 229 T CA 0.840 62.960 62.100 0.033 0.000 1.072 229 T CB -0.189 68.701 68.868 0.037 0.000 0.937 229 T HN 0.234 nan 8.240 nan 0.000 0.528 230 S N 1.295 117.032 115.700 0.061 0.000 2.489 230 S HA 0.040 4.522 4.470 0.019 0.000 0.228 230 S C 1.092 175.721 174.600 0.050 0.000 0.995 230 S CA 0.253 58.505 58.200 0.086 0.000 0.934 230 S CB -0.761 62.521 63.200 0.137 0.000 0.771 230 S HN 0.803 nan 8.310 nan 0.000 0.522 231 T N -0.348 114.212 114.554 0.010 0.000 2.940 231 T HA 0.688 5.049 4.350 0.019 0.000 0.288 231 T C -0.158 174.527 174.700 -0.025 0.000 1.033 231 T CA -1.064 61.028 62.100 -0.014 0.000 1.033 231 T CB 0.976 69.816 68.868 -0.048 0.000 1.079 231 T HN 0.212 nan 8.240 nan 0.000 0.496 232 I N 2.650 123.207 120.570 -0.022 0.000 2.496 232 I HA 0.226 4.408 4.170 0.019 0.000 0.285 232 I C -2.085 174.006 176.117 -0.042 0.000 1.080 232 I CA -2.289 58.997 61.300 -0.024 0.000 1.404 232 I CB 0.626 38.617 38.000 -0.016 0.000 1.403 232 I HN 0.435 nan 8.210 nan 0.000 0.539 233 P HA -0.083 nan 4.420 nan 0.000 0.257 233 P C 0.242 177.505 177.300 -0.060 0.000 1.162 233 P CA 0.339 63.402 63.100 -0.062 0.000 0.762 233 P CB 0.272 31.945 31.700 -0.045 0.000 0.753 234 L N 2.366 123.540 121.223 -0.083 0.000 4.373 234 L HA -0.318 4.034 4.340 0.019 0.000 0.371 234 L C 1.749 178.588 176.870 -0.052 0.000 1.222 234 L CA 2.491 57.289 54.840 -0.071 0.000 2.643 234 L CB -2.553 39.474 42.059 -0.052 0.000 1.094 234 L HN 0.371 nan 8.230 nan 0.000 0.692 235 V N -2.845 117.045 119.914 -0.040 0.000 3.623 235 V HA 0.173 4.304 4.120 0.019 0.000 0.271 235 V C 1.025 177.102 176.094 -0.028 0.000 1.248 235 V CA 0.687 62.969 62.300 -0.030 0.000 1.156 235 V CB -0.322 31.488 31.823 -0.022 0.000 0.870 235 V HN 0.478 nan 8.190 nan 0.000 0.453 236 D N 2.136 122.516 120.400 -0.034 0.000 2.450 236 D HA 0.097 4.748 4.640 0.019 0.000 0.247 236 D C -1.465 174.819 176.300 -0.026 0.000 1.162 236 D CA -1.211 52.772 54.000 -0.027 0.000 0.879 236 D CB 1.938 42.720 40.800 -0.030 0.000 1.163 236 D HN 0.187 nan 8.370 nan 0.000 0.472 237 P HA -0.101 nan 4.420 nan 0.000 0.221 237 P C 0.906 178.192 177.300 -0.023 0.000 1.145 237 P CA 1.000 64.088 63.100 -0.019 0.000 0.795 237 P CB 0.193 31.884 31.700 -0.015 0.000 0.775 238 A N -0.356 122.451 122.820 -0.022 0.000 2.024 238 A HA -0.244 4.088 4.320 0.019 0.000 0.220 238 A C 1.985 179.551 177.584 -0.030 0.000 1.164 238 A CA 1.826 53.847 52.037 -0.026 0.000 0.643 238 A CB -1.603 17.387 19.000 -0.017 0.000 0.806 238 A HN 0.270 nan 8.150 nan 0.000 0.451 239 N N -0.520 118.161 118.700 -0.032 0.000 2.331 239 N HA 0.046 4.797 4.740 0.019 0.000 0.180 239 N C 1.698 177.191 175.510 -0.028 0.000 1.019 239 N CA 0.770 53.800 53.050 -0.034 0.000 0.881 239 N CB -0.098 38.361 38.487 -0.047 0.000 0.972 239 N HN 0.531 nan 8.380 nan 0.000 0.435 240 A N 0.336 123.139 122.820 -0.027 0.000 1.973 240 A HA 0.177 4.508 4.320 0.019 0.000 0.210 240 A C 1.838 179.405 177.584 -0.028 0.000 1.200 240 A CA 0.270 52.292 52.037 -0.024 0.000 0.707 240 A CB -0.093 18.894 19.000 -0.021 0.000 0.862 240 A HN 0.096 nan 8.150 nan 0.000 0.461 241 L N -0.435 120.768 121.223 -0.032 0.000 2.509 241 L HA 0.115 4.466 4.340 0.019 0.000 0.222 241 L C 0.059 176.896 176.870 -0.054 0.000 1.123 241 L CA 0.384 55.201 54.840 -0.040 0.000 0.856 241 L CB 0.160 42.197 42.059 -0.038 0.000 0.985 241 L HN 0.246 nan 8.230 nan 0.000 0.456 242 D N 0.166 120.534 120.400 -0.053 0.000 2.421 242 D HA 0.172 4.823 4.640 0.019 0.000 0.254 242 D C -1.841 174.428 176.300 -0.051 0.000 1.238 242 D CA -2.028 51.932 54.000 -0.067 0.000 0.919 242 D CB 1.865 42.619 40.800 -0.076 0.000 1.152 242 D HN -0.190 nan 8.370 nan 0.000 0.552 243 P HA -0.134 nan 4.420 nan 0.000 0.225 243 P C 1.063 178.345 177.300 -0.031 0.000 1.148 243 P CA 0.666 63.745 63.100 -0.036 0.000 0.779 243 P CB 0.242 31.920 31.700 -0.037 0.000 0.780 244 S N -1.568 114.104 115.700 -0.046 0.000 2.461 244 S HA -0.065 4.416 4.470 0.019 0.000 0.228 244 S C 1.813 176.406 174.600 -0.011 0.000 1.005 244 S CA 1.165 59.342 58.200 -0.038 0.000 0.942 244 S CB -1.636 61.527 63.200 -0.062 0.000 0.776 244 S HN 0.099 nan 8.310 nan 0.000 0.514 245 T N 3.474 118.022 114.554 -0.009 0.000 2.622 245 T HA 0.026 4.387 4.350 0.019 0.000 0.266 245 T C 1.693 176.426 174.700 0.056 0.000 1.047 245 T CA 1.664 63.773 62.100 0.015 0.000 1.159 245 T CB -0.575 68.289 68.868 -0.006 0.000 0.863 245 T HN 0.323 nan 8.240 nan 0.000 0.422 246 L N 0.564 121.817 121.223 0.050 0.000 2.156 246 L HA 0.041 4.392 4.340 0.019 0.000 0.208 246 L C 3.025 179.974 176.870 0.131 0.000 1.095 246 L CA 0.783 55.690 54.840 0.112 0.000 0.770 246 L CB -0.641 41.461 42.059 0.071 0.000 0.914 246 L HN 0.257 nan 8.230 nan 0.000 0.439 247 A N 0.304 123.156 122.820 0.053 0.000 1.902 247 A HA -0.158 4.173 4.320 0.019 0.000 0.217 247 A C 2.207 179.774 177.584 -0.028 0.000 1.181 247 A CA 1.405 53.448 52.037 0.010 0.000 0.623 247 A CB -0.617 18.374 19.000 -0.015 0.000 0.818 247 A HN 0.362 nan 8.150 nan 0.000 0.443 248 L N -1.949 119.270 121.223 -0.007 0.000 2.217 248 L HA -0.071 4.281 4.340 0.019 0.000 0.211 248 L C 2.379 179.247 176.870 -0.003 0.000 1.107 248 L CA 0.917 55.732 54.840 -0.042 0.000 0.783 248 L CB -0.394 41.671 42.059 0.010 0.000 0.919 248 L HN 0.529 nan 8.230 nan 0.000 0.442 249 F N 0.878 120.796 119.950 -0.053 0.000 2.186 249 F HA -0.045 4.493 4.527 0.018 0.000 0.299 249 F C 2.117 177.885 175.800 -0.053 0.000 1.090 249 F CA 1.334 59.311 58.000 -0.038 0.000 1.307 249 F CB -0.601 38.387 39.000 -0.020 0.000 1.019 249 F HN -0.051 nan 8.300 nan 0.000 0.489 250 G N -0.531 108.150 108.800 -0.198 0.000 2.404 250 G HA2 -0.260 3.711 3.960 0.019 0.000 0.215 250 G HA3 -0.260 3.711 3.960 0.019 0.000 0.215 250 G C 1.645 176.382 174.900 -0.272 0.000 1.174 250 G CA 1.453 46.390 45.100 -0.272 0.000 0.780 250 G HN 0.463 nan 8.290 nan 0.000 0.537 251 T N -1.090 113.290 114.554 -0.291 0.000 2.867 251 T HA 0.076 4.437 4.350 0.019 0.000 0.268 251 T C 2.421 176.892 174.700 -0.380 0.000 1.057 251 T CA 1.534 63.335 62.100 -0.499 0.000 1.136 251 T CB -0.487 67.760 68.868 -1.035 0.000 0.874 251 T HN 0.235 nan 8.240 nan 0.000 0.466 252 G N 0.913 109.533 108.800 -0.299 0.000 2.443 252 G HA2 -0.105 3.866 3.960 0.019 0.000 0.219 252 G HA3 -0.105 3.866 3.960 0.019 0.000 0.219 252 G C 1.628 176.398 174.900 -0.217 0.000 1.131 252 G CA 1.152 46.130 45.100 -0.203 0.000 0.775 252 G HN 0.528 nan 8.290 nan 0.000 0.547 253 T N 0.659 115.009 114.554 -0.340 0.000 2.857 253 T HA -0.056 4.305 4.350 0.019 0.000 0.266 253 T C 2.562 177.134 174.700 -0.213 0.000 1.048 253 T CA 0.962 62.868 62.100 -0.324 0.000 1.139 253 T CB -0.094 68.495 68.868 -0.464 0.000 0.874 253 T HN 0.066 nan 8.240 nan 0.000 0.455 254 V N 1.989 121.783 119.914 -0.201 0.000 2.343 254 V HA -0.180 3.951 4.120 0.019 0.000 0.247 254 V C 2.543 178.551 176.094 -0.143 0.000 1.051 254 V CA 1.461 63.632 62.300 -0.215 0.000 1.036 254 V CB -0.601 31.084 31.823 -0.230 0.000 0.654 254 V HN 0.496 nan 8.190 nan 0.000 0.451 255 M N -0.581 118.981 119.600 -0.063 0.000 2.065 255 M HA -0.169 4.322 4.480 0.019 0.000 0.259 255 M C 2.284 178.562 176.300 -0.037 0.000 1.069 255 M CA 1.720 57.011 55.300 -0.015 0.000 1.110 255 M CB -0.821 31.774 32.600 -0.008 0.000 1.328 255 M HN 0.270 nan 8.290 nan 0.000 0.405 256 V N 0.971 120.852 119.914 -0.056 0.000 2.568 256 V HA -0.236 3.895 4.120 0.019 0.000 0.253 256 V C 1.785 177.851 176.094 -0.047 0.000 1.072 256 V CA 1.454 63.730 62.300 -0.041 0.000 1.084 256 V CB -0.898 30.899 31.823 -0.044 0.000 0.676 256 V HN 0.492 nan 8.190 nan 0.000 0.469 257 N N 0.059 118.713 118.700 -0.076 0.000 2.461 257 N HA 0.051 4.802 4.740 0.019 0.000 0.188 257 N C 1.300 176.768 175.510 -0.069 0.000 1.134 257 N CA 0.348 53.352 53.050 -0.078 0.000 0.878 257 N CB 0.148 38.570 38.487 -0.108 0.000 0.972 257 N HN 0.490 nan 8.380 nan 0.000 0.456 258 R N -0.488 119.979 120.500 -0.054 0.000 2.577 258 R HA 0.160 4.511 4.340 0.019 0.000 0.344 258 R C 0.582 176.878 176.300 -0.006 0.000 1.037 258 R CA -0.006 56.076 56.100 -0.031 0.000 1.102 258 R CB 0.660 30.944 30.300 -0.027 0.000 1.313 258 R HN 0.036 nan 8.270 nan 0.000 0.561 259 G N 1.370 110.165 108.800 -0.008 0.000 2.160 259 G HA2 -0.339 3.632 3.960 0.019 0.000 0.251 259 G HA3 -0.339 3.632 3.960 0.019 0.000 0.251 259 G C 0.857 175.767 174.900 0.016 0.000 1.008 259 G CA 0.756 45.859 45.100 0.005 0.000 0.724 259 G HN 0.465 nan 8.290 nan 0.000 0.514 260 S N -0.478 115.231 115.700 0.016 0.000 2.428 260 S HA 0.416 4.898 4.470 0.019 0.000 0.230 260 S C 2.104 176.723 174.600 0.032 0.000 1.014 260 S CA 1.312 59.529 58.200 0.029 0.000 0.957 260 S CB 0.002 63.220 63.200 0.030 0.000 0.784 260 S HN 2.558 nan 8.310 nan 0.000 0.499 261 G N 1.744 110.558 108.800 0.024 0.000 2.693 261 G HA2 -0.224 3.747 3.960 0.019 0.000 0.226 261 G HA3 -0.224 3.747 3.960 0.019 0.000 0.226 261 G C -0.534 174.387 174.900 0.035 0.000 1.354 261 G CA -0.356 44.761 45.100 0.029 0.000 0.873 261 G HN 1.007 nan 8.290 nan 0.000 0.562 262 Q N 0.071 119.896 119.800 0.042 0.000 2.333 262 Q HA 0.349 4.700 4.340 0.019 0.000 0.299 262 Q C 0.502 176.540 176.000 0.065 0.000 1.067 262 Q CA 0.930 56.765 55.803 0.053 0.000 0.943 262 Q CB 0.135 28.906 28.738 0.054 0.000 1.233 262 Q HN 1.204 nan 8.270 nan 0.000 0.401 263 N N -0.125 118.619 118.700 0.073 0.000 3.277 263 N HA 0.222 4.973 4.740 0.019 0.000 0.278 263 N C -1.330 174.247 175.510 0.112 0.000 1.544 263 N CA -0.471 52.629 53.050 0.084 0.000 0.869 263 N CB 0.676 39.192 38.487 0.048 0.000 1.584 263 N HN 0.567 nan 8.380 nan 0.000 0.564 264 D N -2.795 117.683 120.400 0.130 0.000 2.440 264 D HA 0.321 4.972 4.640 0.019 0.000 0.216 264 D C 1.055 177.423 176.300 0.114 0.000 1.150 264 D CA 0.263 54.371 54.000 0.179 0.000 0.832 264 D CB 0.063 41.037 40.800 0.291 0.000 0.992 264 D HN 1.026 nan 8.370 nan 0.000 0.502 265 G N -0.108 108.702 108.800 0.016 0.000 2.436 265 G HA2 -0.263 3.708 3.960 0.019 0.000 0.204 265 G HA3 -0.263 3.708 3.960 0.019 0.000 0.204 265 G C 0.821 175.586 174.900 -0.224 0.000 1.026 265 G CA 0.385 45.427 45.100 -0.097 0.000 0.658 265 G HN 0.900 nan 8.290 nan 0.000 0.499 266 V N -2.600 117.201 119.914 -0.189 0.000 3.356 266 V HA 0.672 4.803 4.120 0.019 0.000 0.274 266 V C 0.279 176.304 176.094 -0.116 0.000 1.631 266 V CA 0.394 62.564 62.300 -0.216 0.000 1.025 266 V CB 0.906 32.519 31.823 -0.351 0.000 0.840 266 V HN 0.718 nan 8.190 nan 0.000 0.419 267 V N 2.484 122.359 119.914 -0.065 0.000 2.577 267 V HA 0.687 4.818 4.120 0.019 0.000 0.303 267 V C 0.363 176.500 176.094 0.072 0.000 1.042 267 V CA 0.178 62.486 62.300 0.014 0.000 0.872 267 V CB 1.862 33.713 31.823 0.047 0.000 0.998 267 V HN 0.570 nan 8.190 nan 0.000 0.423 268 S N 3.816 119.560 115.700 0.073 0.000 2.603 268 S HA 0.286 4.767 4.470 0.019 0.000 0.268 268 S C 1.117 175.782 174.600 0.109 0.000 1.317 268 S CA -0.161 58.089 58.200 0.083 0.000 1.012 268 S CB 1.232 64.474 63.200 0.071 0.000 0.926 268 S HN 0.808 nan 8.310 nan 0.000 0.539 269 K N 0.277 120.740 120.400 0.106 0.000 2.032 269 K HA -0.147 4.184 4.320 0.019 0.000 0.209 269 K C 1.957 178.629 176.600 0.120 0.000 1.048 269 K CA 1.919 58.277 56.287 0.118 0.000 0.927 269 K CB -0.763 31.793 32.500 0.093 0.000 0.712 269 K HN 0.784 nan 8.250 nan 0.000 0.441 270 c N 0.307 118.967 118.600 0.100 0.000 2.429 270 c HA -0.056 4.525 4.570 0.019 0.000 0.277 270 c C 3.040 177.204 174.090 0.123 0.000 1.262 270 c CA 1.204 57.592 56.329 0.099 0.000 1.733 270 c CB -0.867 41.690 42.510 0.079 0.000 2.010 270 c HN 0.645 nan 8.230 nan 0.000 0.483 271 S N 0.398 116.173 115.700 0.126 0.000 2.423 271 S HA -0.030 4.452 4.470 0.019 0.000 0.231 271 S C 1.815 176.546 174.600 0.219 0.000 1.014 271 S CA 1.270 59.559 58.200 0.148 0.000 0.965 271 S CB -0.199 63.067 63.200 0.109 0.000 0.785 271 S HN 0.626 nan 8.310 nan 0.000 0.495 272 A N 0.682 123.631 122.820 0.216 0.000 2.238 272 A HA 0.384 4.715 4.320 0.019 0.000 0.208 272 A C 0.602 178.383 177.584 0.329 0.000 1.177 272 A CA -0.165 52.046 52.037 0.289 0.000 0.804 272 A CB -0.301 18.836 19.000 0.228 0.000 0.823 272 A HN 0.514 nan 8.150 nan 0.000 0.482 273 L N 0.276 121.641 121.223 0.237 0.000 2.462 273 L HA 0.319 4.670 4.340 0.019 0.000 0.272 273 L C -0.342 176.602 176.870 0.123 0.000 1.166 273 L CA 0.144 55.089 54.840 0.174 0.000 0.880 273 L CB -0.057 42.073 42.059 0.120 0.000 1.142 273 L HN 0.439 nan 8.230 nan 0.000 0.473 274 Y N 2.847 123.112 120.300 -0.058 0.000 2.474 274 Y HA 0.488 5.049 4.550 0.019 0.000 0.326 274 Y C 0.450 176.326 175.900 -0.040 0.000 1.160 274 Y CA 0.075 58.066 58.100 -0.181 0.000 1.056 274 Y CB 1.303 39.492 38.460 -0.452 0.000 1.330 274 Y HN 0.758 nan 8.280 nan 0.000 0.447 275 G N 4.093 112.542 108.800 -0.585 0.000 2.614 275 G HA2 -0.370 3.601 3.960 0.019 0.000 0.303 275 G HA3 -0.370 3.601 3.960 0.019 0.000 0.303 275 G C -0.240 174.559 174.900 -0.169 0.000 1.270 275 G CA 0.473 45.288 45.100 -0.475 0.000 0.988 275 G HN 0.952 nan 8.290 nan 0.000 0.551 276 Q N 0.035 119.763 119.800 -0.121 0.000 2.324 276 Q HA 0.443 4.794 4.340 0.019 0.000 0.257 276 Q C 0.023 176.132 176.000 0.181 0.000 1.080 276 Q CA -0.505 55.314 55.803 0.027 0.000 0.907 276 Q CB 0.526 29.288 28.738 0.039 0.000 1.274 276 Q HN 0.482 nan 8.270 nan 0.000 0.434 277 V N 7.414 127.418 119.914 0.150 0.000 2.370 277 V HA -0.029 4.102 4.120 0.019 0.000 0.257 277 V C 1.284 177.503 176.094 0.208 0.000 1.064 277 V CA 0.239 62.660 62.300 0.201 0.000 0.975 277 V CB 0.334 32.242 31.823 0.142 0.000 1.067 277 V HN 0.910 nan 8.190 nan 0.000 0.485 278 L N 3.123 124.525 121.223 0.299 0.000 2.156 278 L HA 0.067 4.418 4.340 0.019 0.000 0.208 278 L C 1.076 177.997 176.870 0.085 0.000 1.095 278 L CA 1.252 56.226 54.840 0.224 0.000 0.770 278 L CB 0.029 42.260 42.059 0.287 0.000 0.914 278 L HN 0.721 nan 8.230 nan 0.000 0.439 279 S N -2.004 113.759 115.700 0.106 0.000 2.608 279 S HA 0.266 4.747 4.470 0.019 0.000 0.285 279 S C -0.026 174.563 174.600 -0.019 0.000 1.108 279 S CA -0.102 58.024 58.200 -0.122 0.000 0.858 279 S CB 1.266 64.111 63.200 -0.593 0.000 1.077 279 S HN 0.168 nan 8.310 nan 0.000 0.450 280 T N -0.253 114.247 114.554 -0.090 0.000 3.209 280 T HA 0.332 4.693 4.350 0.019 0.000 0.295 280 T C 0.665 175.318 174.700 -0.079 0.000 0.977 280 T CA 0.151 62.259 62.100 0.013 0.000 0.922 280 T CB 0.155 69.057 68.868 0.057 0.000 1.152 280 T HN 0.300 nan 8.240 nan 0.000 0.527 281 S N 0.460 115.998 115.700 -0.270 0.000 2.540 281 S HA 0.303 4.785 4.470 0.019 0.000 0.218 281 S C -0.223 174.182 174.600 -0.325 0.000 0.977 281 S CA -0.566 57.475 58.200 -0.265 0.000 0.918 281 S CB -0.284 62.753 63.200 -0.272 0.000 0.806 281 S HN 0.568 nan 8.310 nan 0.000 0.496 282 Y N 3.187 123.289 120.300 -0.330 0.000 2.717 282 Y HA 0.048 4.608 4.550 0.016 0.000 0.330 282 Y C 1.013 176.649 175.900 -0.440 0.000 1.217 282 Y CA -0.270 57.418 58.100 -0.687 0.000 1.506 282 Y CB 0.025 37.657 38.460 -1.380 0.000 1.268 282 Y HN -0.034 nan 8.280 nan 0.000 0.561 283 K N 4.529 124.795 120.400 -0.223 0.000 2.502 283 K HA 0.074 4.405 4.320 0.019 0.000 0.244 283 K C -1.180 175.526 176.600 0.178 0.000 1.249 283 K CA -0.125 56.158 56.287 -0.007 0.000 1.193 283 K CB -0.017 32.492 32.500 0.015 0.000 1.674 283 K HN 0.444 nan 8.250 nan 0.000 0.302 284 W N 1.461 122.849 121.300 0.145 0.000 2.844 284 W HA 0.190 4.862 4.660 0.019 0.000 0.340 284 W C 0.268 176.855 176.519 0.113 0.000 1.093 284 W CA -1.749 55.663 57.345 0.111 0.000 1.212 284 W CB 0.707 30.235 29.460 0.113 0.000 1.422 284 W HN 0.320 nan 8.180 nan 0.000 0.515 285 N N -0.674 118.210 118.700 0.306 0.000 2.447 285 N HA 0.110 4.861 4.740 0.019 0.000 0.271 285 N C 0.826 176.467 175.510 0.218 0.000 1.226 285 N CA -0.206 52.976 53.050 0.220 0.000 0.980 285 N CB 0.352 38.923 38.487 0.140 0.000 1.206 285 N HN 0.443 nan 8.380 nan 0.000 0.558 286 H N -0.658 118.472 119.070 0.099 0.000 2.390 286 H HA 0.011 4.578 4.556 0.019 0.000 0.298 286 H C 1.220 176.585 175.328 0.063 0.000 1.106 286 H CA 1.932 58.048 56.048 0.112 0.000 1.297 286 H CB 0.009 29.808 29.762 0.062 0.000 1.375 286 H HN 0.503 nan 8.280 nan 0.000 0.509 287 L N -0.484 120.723 121.223 -0.025 0.000 2.446 287 L HA -0.043 4.308 4.340 0.019 0.000 0.219 287 L C 1.594 178.270 176.870 -0.323 0.000 1.116 287 L CA 0.464 55.175 54.840 -0.215 0.000 0.844 287 L CB -0.131 41.831 42.059 -0.162 0.000 0.970 287 L HN 0.264 nan 8.230 nan 0.000 0.457 288 D N 0.814 121.055 120.400 -0.265 0.000 2.178 288 D HA -0.179 4.472 4.640 0.019 0.000 0.201 288 D C 1.887 177.725 176.300 -0.771 0.000 0.980 288 D CA 1.044 54.783 54.000 -0.436 0.000 0.842 288 D CB 0.072 40.662 40.800 -0.350 0.000 0.948 288 D HN 0.389 nan 8.370 nan 0.000 0.472 289 E N 0.295 120.113 120.200 -0.637 0.000 2.171 289 E HA -0.153 4.208 4.350 0.019 0.000 0.197 289 E C 1.618 177.835 176.600 -0.638 0.000 0.997 289 E CA 0.739 56.751 56.400 -0.648 0.000 0.810 289 E CB -0.085 29.483 29.700 -0.220 0.000 0.738 289 E HN 0.502 nan 8.360 nan 0.000 0.467 290 I N -2.339 117.807 120.570 -0.707 0.000 3.816 290 I HA 0.312 4.494 4.170 0.019 0.000 0.334 290 I C 0.025 175.918 176.117 -0.374 0.000 1.551 290 I CA -0.542 60.382 61.300 -0.626 0.000 1.153 290 I CB 0.106 37.461 38.000 -1.075 0.000 1.197 290 I HN -0.126 nan 8.210 nan 0.000 0.439 291 N N 2.047 120.533 118.700 -0.358 0.000 2.721 291 N HA -0.210 4.541 4.740 0.019 0.000 0.249 291 N C -0.218 175.184 175.510 -0.180 0.000 1.072 291 N CA 0.858 53.784 53.050 -0.207 0.000 0.710 291 N CB -0.481 37.985 38.487 -0.035 0.000 0.993 291 N HN 0.599 nan 8.380 nan 0.000 0.547 292 Q N 0.481 120.103 119.800 -0.295 0.000 2.221 292 Q HA 0.412 4.763 4.340 0.019 0.000 0.242 292 Q C 0.833 176.649 176.000 -0.307 0.000 0.940 292 Q CA -0.542 55.069 55.803 -0.320 0.000 0.896 292 Q CB 0.727 29.243 28.738 -0.369 0.000 1.226 292 Q HN 0.359 nan 8.270 nan 0.000 0.463 293 L N 2.701 123.708 121.223 -0.359 0.000 3.303 293 L HA -0.215 4.136 4.340 0.019 0.000 0.563 293 L C -0.445 176.187 176.870 -0.397 0.000 1.328 293 L CA -0.040 54.610 54.840 -0.316 0.000 0.964 293 L CB -1.018 40.914 42.059 -0.212 0.000 1.739 293 L HN 0.767 nan 8.230 nan 0.000 0.837 294 L N -0.375 120.413 121.223 -0.725 0.000 3.660 294 L HA -0.267 4.084 4.340 0.019 0.000 0.440 294 L C 1.605 178.159 176.870 -0.528 0.000 1.262 294 L CA 1.676 55.874 54.840 -1.070 0.000 0.837 294 L CB -2.416 39.323 42.059 -0.533 0.000 1.689 294 L HN 0.982 nan 8.230 nan 0.000 0.890 295 G N -1.504 107.090 108.800 -0.342 0.000 2.155 295 G HA2 -0.307 3.664 3.960 0.019 0.000 0.257 295 G HA3 -0.307 3.664 3.960 0.019 0.000 0.257 295 G C 0.376 175.236 174.900 -0.067 0.000 0.983 295 G CA 0.316 45.396 45.100 -0.034 0.000 0.676 295 G HN 0.419 nan 8.290 nan 0.000 0.528 296 V N 1.539 121.382 119.914 -0.119 0.000 2.498 296 V HA 0.699 4.830 4.120 0.019 0.000 0.279 296 V C 0.742 176.792 176.094 -0.074 0.000 1.048 296 V CA 0.454 62.706 62.300 -0.081 0.000 0.967 296 V CB 1.103 32.873 31.823 -0.088 0.000 0.988 296 V HN 0.799 nan 8.190 nan 0.000 0.473 297 R N 3.139 123.617 120.500 -0.036 0.000 2.739 297 R HA 0.721 5.072 4.340 0.019 0.000 0.271 297 R C 0.039 176.352 176.300 0.022 0.000 1.010 297 R CA -0.741 55.352 56.100 -0.011 0.000 0.897 297 R CB 1.314 31.612 30.300 -0.003 0.000 1.236 297 R HN 0.721 nan 8.270 nan 0.000 0.466 298 G N -0.043 108.785 108.800 0.046 0.000 2.630 298 G HA2 0.266 4.237 3.960 0.019 0.000 0.236 298 G HA3 0.266 4.237 3.960 0.019 0.000 0.236 298 G C 0.901 175.833 174.900 0.053 0.000 1.248 298 G CA -0.150 44.976 45.100 0.043 0.000 0.844 298 G HN 0.793 nan 8.290 nan 0.000 0.588 299 A N 0.899 123.739 122.820 0.033 0.000 2.070 299 A HA -0.063 4.268 4.320 0.019 0.000 0.220 299 A C 1.943 179.553 177.584 0.044 0.000 1.159 299 A CA 1.318 53.374 52.037 0.032 0.000 0.656 299 A CB -0.120 18.889 19.000 0.016 0.000 0.800 299 A HN 0.567 nan 8.150 nan 0.000 0.453 300 N N -0.218 118.513 118.700 0.052 0.000 2.236 300 N HA 0.227 4.978 4.740 0.019 0.000 0.196 300 N C 0.261 175.823 175.510 0.085 0.000 1.114 300 N CA 0.672 53.754 53.050 0.053 0.000 0.859 300 N CB 0.208 38.716 38.487 0.034 0.000 0.982 300 N HN 0.407 nan 8.380 nan 0.000 0.493 301 A N 0.980 123.887 122.820 0.144 0.000 2.366 301 A HA 0.335 4.666 4.320 0.019 0.000 0.272 301 A C 0.265 178.033 177.584 0.307 0.000 1.135 301 A CA -0.358 51.844 52.037 0.275 0.000 0.804 301 A CB 0.620 19.861 19.000 0.402 0.000 1.064 301 A HN 0.069 nan 8.150 nan 0.000 0.499 302 E N 0.814 121.221 120.200 0.344 0.000 2.409 302 E HA 0.173 4.534 4.350 0.019 0.000 0.257 302 E C -0.262 176.633 176.600 0.492 0.000 1.150 302 E CA -0.044 56.548 56.400 0.320 0.000 0.942 302 E CB 0.502 30.291 29.700 0.149 0.000 0.979 302 E HN 0.597 nan 8.360 nan 0.000 0.447 303 D N 2.050 122.613 120.400 0.272 0.000 2.344 303 D HA 0.025 4.676 4.640 0.019 0.000 0.253 303 D C -1.648 174.753 176.300 0.168 0.000 1.255 303 D CA -2.066 52.036 54.000 0.170 0.000 0.894 303 D CB 0.860 41.718 40.800 0.097 0.000 1.067 303 D HN 0.121 nan 8.370 nan 0.000 0.492 304 P HA -0.140 nan 4.420 nan 0.000 0.218 304 P C 1.516 178.791 177.300 -0.043 0.000 1.149 304 P CA 0.399 63.359 63.100 -0.233 0.000 0.817 304 P CB 0.483 31.778 31.700 -0.674 0.000 0.785 305 V N 1.086 120.997 119.914 -0.006 0.000 2.358 305 V HA -0.201 3.930 4.120 0.019 0.000 0.246 305 V C 2.923 179.060 176.094 0.073 0.000 1.047 305 V CA 2.226 64.553 62.300 0.045 0.000 1.035 305 V CB -1.710 30.133 31.823 0.034 0.000 0.658 305 V HN 0.108 nan 8.190 nan 0.000 0.452 306 A N -0.225 122.634 122.820 0.066 0.000 1.898 306 A HA -0.136 4.195 4.320 0.019 0.000 0.216 306 A C 2.395 180.031 177.584 0.087 0.000 1.181 306 A CA 1.902 53.984 52.037 0.076 0.000 0.620 306 A CB -0.654 18.381 19.000 0.060 0.000 0.819 306 A HN 0.323 nan 8.150 nan 0.000 0.442 307 V N 0.286 120.237 119.914 0.062 0.000 2.287 307 V HA -0.286 3.845 4.120 0.019 0.000 0.248 307 V C 2.416 178.515 176.094 0.008 0.000 1.053 307 V CA 2.159 64.441 62.300 -0.030 0.000 1.027 307 V CB -0.660 31.086 31.823 -0.129 0.000 0.646 307 V HN 0.581 nan 8.190 nan 0.000 0.447 308 I N -0.535 120.124 120.570 0.149 0.000 2.315 308 I HA -0.212 3.969 4.170 0.019 0.000 0.248 308 I C 2.736 178.993 176.117 0.234 0.000 1.117 308 I CA 1.505 62.984 61.300 0.299 0.000 1.404 308 I CB -0.445 37.745 38.000 0.316 0.000 1.071 308 I HN 0.222 nan 8.210 nan 0.000 0.419 309 R N 0.710 121.319 120.500 0.181 0.000 2.081 309 R HA -0.165 4.186 4.340 0.019 0.000 0.235 309 R C 2.204 178.634 176.300 0.217 0.000 1.131 309 R CA 2.083 58.301 56.100 0.198 0.000 0.960 309 R CB -0.318 30.113 30.300 0.219 0.000 0.856 309 R HN 0.230 nan 8.270 nan 0.000 0.436 310 T N -0.296 114.397 114.554 0.233 0.000 2.833 310 T HA -0.158 4.204 4.350 0.019 0.000 0.269 310 T C 1.410 176.144 174.700 0.056 0.000 1.054 310 T CA 1.657 63.873 62.100 0.192 0.000 1.135 310 T CB -0.373 68.596 68.868 0.168 0.000 0.869 310 T HN 0.464 nan 8.240 nan 0.000 0.466 311 H N 1.303 120.370 119.070 -0.004 0.000 2.395 311 H HA 0.245 4.811 4.556 0.016 0.000 0.299 311 H C 2.181 177.481 175.328 -0.046 0.000 1.070 311 H CA 1.193 57.233 56.048 -0.013 0.000 1.356 311 H CB -0.460 29.405 29.762 0.171 0.000 1.401 311 H HN 0.291 nan 8.280 nan 0.000 0.524 312 A N 0.336 123.108 122.820 -0.081 0.000 1.933 312 A HA -0.230 4.101 4.320 0.019 0.000 0.218 312 A C 2.335 179.760 177.584 -0.266 0.000 1.175 312 A CA 1.819 53.759 52.037 -0.162 0.000 0.628 312 A CB -0.745 18.220 19.000 -0.058 0.000 0.814 312 A HN 0.624 nan 8.150 nan 0.000 0.444 313 N N -0.379 118.099 118.700 -0.371 0.000 2.188 313 N HA -0.184 4.567 4.740 0.019 0.000 0.184 313 N C 1.875 177.195 175.510 -0.317 0.000 1.018 313 N CA 1.614 54.346 53.050 -0.530 0.000 0.858 313 N CB -0.291 37.548 38.487 -1.081 0.000 0.989 313 N HN 0.528 nan 8.380 nan 0.000 0.426 314 R N 0.160 120.500 120.500 -0.267 0.000 2.073 314 R HA -0.052 4.299 4.340 0.019 0.000 0.234 314 R C 1.988 178.158 176.300 -0.216 0.000 1.134 314 R CA 1.244 57.222 56.100 -0.203 0.000 0.952 314 R CB -0.319 29.866 30.300 -0.192 0.000 0.850 314 R HN 0.287 nan 8.270 nan 0.000 0.433 315 L N 0.909 121.930 121.223 -0.337 0.000 2.046 315 L HA -0.187 4.164 4.340 0.019 0.000 0.208 315 L C 2.789 179.603 176.870 -0.093 0.000 1.077 315 L CA 1.664 56.384 54.840 -0.200 0.000 0.747 315 L CB -0.550 41.374 42.059 -0.225 0.000 0.896 315 L HN 0.291 nan 8.230 nan 0.000 0.432 316 K N 0.898 121.217 120.400 -0.134 0.000 2.009 316 K HA -0.193 4.138 4.320 0.019 0.000 0.210 316 K C 2.123 178.680 176.600 -0.072 0.000 1.049 316 K CA 1.474 57.698 56.287 -0.106 0.000 0.929 316 K CB -0.139 32.274 32.500 -0.145 0.000 0.714 316 K HN 0.248 nan 8.250 nan 0.000 0.440 317 L N 0.350 121.527 121.223 -0.077 0.000 2.191 317 L HA -0.106 4.245 4.340 0.019 0.000 0.212 317 L C 2.419 179.289 176.870 0.000 0.000 1.103 317 L CA 0.962 55.780 54.840 -0.037 0.000 0.769 317 L CB -0.442 41.596 42.059 -0.036 0.000 0.908 317 L HN 0.279 nan 8.230 nan 0.000 0.438 318 A N -0.391 122.440 122.820 0.018 0.000 2.206 318 A HA 0.254 4.586 4.320 0.019 0.000 0.211 318 A C 1.792 179.414 177.584 0.064 0.000 1.158 318 A CA 0.872 52.950 52.037 0.068 0.000 0.761 318 A CB -0.351 18.733 19.000 0.141 0.000 0.801 318 A HN 0.537 nan 8.150 nan 0.000 0.473 319 G N -1.632 107.188 108.800 0.033 0.000 2.159 319 G HA2 -0.129 3.842 3.960 0.019 0.000 0.227 319 G HA3 -0.129 3.842 3.960 0.019 0.000 0.227 319 G C 0.379 175.310 174.900 0.052 0.000 0.986 319 G CA 0.592 45.710 45.100 0.030 0.000 0.651 319 G HN 1.650 nan 8.290 nan 0.000 0.523 320 V N 0.000 119.962 119.914 0.080 0.000 2.409 320 V HA 0.000 4.131 4.120 0.019 0.000 0.244 320 V CA 0.000 62.406 62.300 0.177 0.000 1.235 320 V CB 0.000 31.983 31.823 0.266 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556