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 1a81_1_C DATA FIRST_RESID 9 DATA SEQUENCE SANHLPFFFG NITREEAEDY LVQGGMSDGL YLLRQSRNYL GGFALSVAHG DATA SEQUENCE RKAHHYTIER ELNGTYAIAG GRTHASPADL CHYHSQESDG LVCLLKKPFN DATA SEQUENCE RPQGVQPKTG PFEDLKENLI REYVKQTWNL QGQALEQAII SQKPQLEKLI DATA SEQUENCE ATTAHEKMPW FHGKISREES EQIVLIGSKT NGKFLIRARD NNGSYALCLL DATA SEQUENCE HEGKVLHYRI DKDKTGKLSI PEGKKFDTLW QLVEHYSYKA DGLLRVLTVP DATA SEQUENCE CQKI 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.715 174.600 0.192 0.000 1.055 9 S CA 0.000 58.304 58.200 0.174 0.000 1.107 9 S CB 0.000 63.282 63.200 0.138 0.000 0.593 10 A N 1.220 124.023 122.820 -0.027 0.000 2.264 10 A HA 0.063 4.382 4.320 -0.000 0.000 0.207 10 A C 1.630 179.123 177.584 -0.152 0.000 1.196 10 A CA 1.212 53.037 52.037 -0.353 0.000 0.778 10 A CB -0.756 17.670 19.000 -0.956 0.000 0.779 10 A HN 0.773 nan 8.150 nan 0.000 0.483 11 N N 0.700 119.550 118.700 0.251 0.000 2.242 11 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 11 N C 1.502 177.191 175.510 0.299 0.000 1.005 11 N CA 1.844 55.103 53.050 0.348 0.000 0.877 11 N CB -0.386 38.261 38.487 0.267 0.000 0.983 11 N HN 0.842 nan 8.380 nan 0.000 0.439 12 H N -0.331 118.740 119.070 0.003 0.000 2.470 12 H HA 0.089 4.645 4.556 -0.000 0.000 0.289 12 H C 0.396 175.691 175.328 -0.056 0.000 1.033 12 H CA 0.077 56.120 56.048 -0.008 0.000 1.331 12 H CB -0.901 28.858 29.762 -0.005 0.000 1.414 12 H HN 0.154 nan 8.280 nan 0.000 0.545 13 L N 4.407 125.364 121.223 -0.443 0.000 2.638 13 L HA 0.027 4.367 4.340 -0.000 0.000 0.273 13 L C -1.170 175.461 176.870 -0.398 0.000 1.147 13 L CA -1.018 53.474 54.840 -0.580 0.000 0.941 13 L CB 0.196 41.639 42.059 -1.027 0.000 1.251 13 L HN 0.102 nan 8.230 nan 0.000 0.479 14 P HA -0.172 nan 4.420 nan 0.000 0.231 14 P C 0.659 177.905 177.300 -0.090 0.000 1.158 14 P CA 1.061 64.132 63.100 -0.048 0.000 0.763 14 P CB -0.094 31.644 31.700 0.065 0.000 0.805 15 F N -3.284 116.541 119.950 -0.207 0.000 2.684 15 F HA 0.475 5.002 4.527 -0.000 0.000 0.298 15 F C -0.020 175.414 175.800 -0.609 0.000 1.120 15 F CA -1.772 55.982 58.000 -0.412 0.000 1.332 15 F CB -0.742 38.044 39.000 -0.357 0.000 0.986 15 F HN -0.296 nan 8.300 nan 0.000 0.524 16 F N 2.368 121.767 119.950 -0.919 0.000 2.402 16 F HA 0.623 5.149 4.527 -0.000 0.000 0.355 16 F C -1.600 173.877 175.800 -0.539 0.000 1.123 16 F CA -2.475 55.091 58.000 -0.723 0.000 1.021 16 F CB 0.653 39.341 39.000 -0.520 0.000 1.160 16 F HN -0.126 nan 8.300 nan 0.000 0.451 17 F N 5.934 125.450 119.950 -0.723 0.000 2.313 17 F HA 0.479 5.005 4.527 -0.000 0.000 0.369 17 F C 1.207 176.402 175.800 -1.007 0.000 1.109 17 F CA -0.993 56.573 58.000 -0.723 0.000 1.132 17 F CB 0.352 39.055 39.000 -0.496 0.000 1.291 17 F HN 0.725 nan 8.300 nan 0.000 0.496 18 G N 2.275 110.493 108.800 -0.969 0.000 3.674 18 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.537 18 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.537 18 G C 0.476 175.184 174.900 -0.320 0.000 0.871 18 G CA 0.357 45.049 45.100 -0.681 0.000 0.835 18 G HN 0.557 nan 8.290 nan 0.000 1.312 19 N N 0.539 119.152 118.700 -0.146 0.000 2.602 19 N HA 0.283 5.023 4.740 -0.000 0.000 0.238 19 N C -0.730 174.739 175.510 -0.068 0.000 1.084 19 N CA -0.352 52.649 53.050 -0.081 0.000 0.952 19 N CB -0.003 38.452 38.487 -0.053 0.000 1.244 19 N HN 0.129 nan 8.380 nan 0.000 0.512 20 I N 0.557 121.099 120.570 -0.047 0.000 2.924 20 I HA 0.346 4.516 4.170 -0.000 0.000 0.316 20 I C 1.012 177.135 176.117 0.009 0.000 1.014 20 I CA -0.701 60.596 61.300 -0.004 0.000 1.106 20 I CB 1.652 39.671 38.000 0.032 0.000 1.311 20 I HN 0.298 nan 8.210 nan 0.000 0.502 21 T N 1.964 116.548 114.554 0.050 0.000 2.925 21 T HA 0.351 4.700 4.350 -0.000 0.000 0.285 21 T C 1.271 176.001 174.700 0.051 0.000 1.021 21 T CA -0.433 61.719 62.100 0.087 0.000 1.042 21 T CB 0.836 69.865 68.868 0.269 0.000 1.037 21 T HN 0.630 nan 8.240 nan 0.000 0.481 22 R N 1.664 122.163 120.500 -0.001 0.000 2.154 22 R HA -0.235 4.105 4.340 -0.000 0.000 0.236 22 R C 1.839 178.121 176.300 -0.029 0.000 1.121 22 R CA 2.868 58.877 56.100 -0.152 0.000 0.915 22 R CB -0.619 29.541 30.300 -0.233 0.000 0.856 22 R HN 0.822 nan 8.270 nan 0.000 0.431 23 E N 0.365 120.570 120.200 0.008 0.000 2.086 23 E HA -0.240 4.109 4.350 -0.000 0.000 0.200 23 E C 1.963 178.567 176.600 0.008 0.000 1.012 23 E CA 2.027 58.431 56.400 0.006 0.000 0.812 23 E CB -0.197 29.483 29.700 -0.034 0.000 0.743 23 E HN 0.501 nan 8.360 nan 0.000 0.453 24 E N -0.536 119.673 120.200 0.014 0.000 2.171 24 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 24 E C 1.850 178.510 176.600 0.099 0.000 0.997 24 E CA 0.910 57.306 56.400 -0.006 0.000 0.810 24 E CB -0.076 29.642 29.700 0.031 0.000 0.738 24 E HN 0.318 nan 8.360 nan 0.000 0.467 25 A N 1.058 123.980 122.820 0.170 0.000 1.855 25 A HA -0.166 4.154 4.320 -0.000 0.000 0.213 25 A C 1.845 179.543 177.584 0.190 0.000 1.195 25 A CA 1.068 53.255 52.037 0.250 0.000 0.610 25 A CB -0.344 18.793 19.000 0.227 0.000 0.837 25 A HN 0.177 nan 8.150 nan 0.000 0.444 26 E N 0.241 120.536 120.200 0.159 0.000 2.147 26 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 26 E C 1.378 178.007 176.600 0.048 0.000 1.005 26 E CA 1.366 57.834 56.400 0.113 0.000 0.810 26 E CB -0.320 29.442 29.700 0.103 0.000 0.736 26 E HN 0.547 nan 8.360 nan 0.000 0.460 27 D N 0.302 120.699 120.400 -0.005 0.000 2.077 27 D HA -0.160 4.479 4.640 -0.000 0.000 0.193 27 D C 1.903 178.139 176.300 -0.107 0.000 0.989 27 D CA 1.190 55.128 54.000 -0.105 0.000 0.831 27 D CB -0.682 39.977 40.800 -0.235 0.000 0.979 27 D HN 0.230 nan 8.370 nan 0.000 0.449 28 Y N 1.170 121.328 120.300 -0.237 0.000 2.139 28 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 28 Y C 2.571 178.297 175.900 -0.291 0.000 1.179 28 Y CA 0.816 58.647 58.100 -0.449 0.000 1.161 28 Y CB -0.609 37.342 38.460 -0.849 0.000 0.970 28 Y HN -0.011 nan 8.280 nan 0.000 0.511 29 L N -0.551 120.704 121.223 0.053 0.000 2.012 29 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 29 L C 2.538 179.523 176.870 0.192 0.000 1.073 29 L CA 1.653 56.591 54.840 0.164 0.000 0.748 29 L CB -1.105 41.035 42.059 0.134 0.000 0.891 29 L HN 0.303 nan 8.230 nan 0.000 0.431 30 V N -1.322 118.657 119.914 0.108 0.000 2.379 30 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 30 V C 2.319 178.484 176.094 0.119 0.000 1.044 30 V CA 1.596 63.949 62.300 0.089 0.000 1.036 30 V CB -1.112 30.733 31.823 0.036 0.000 0.664 30 V HN 0.628 nan 8.190 nan 0.000 0.453 31 Q N 1.871 121.735 119.800 0.106 0.000 2.515 31 Q HA 0.057 4.397 4.340 -0.000 0.000 0.215 31 Q C 1.807 178.010 176.000 0.337 0.000 0.983 31 Q CA 2.133 58.018 55.803 0.136 0.000 0.905 31 Q CB -0.620 28.134 28.738 0.026 0.000 0.961 31 Q HN 0.659 nan 8.270 nan 0.000 0.503 32 G N -1.633 107.449 108.800 0.469 0.000 2.781 32 G HA2 0.422 4.382 3.960 -0.000 0.000 0.208 32 G HA3 0.422 4.382 3.960 -0.000 0.000 0.208 32 G C 0.866 175.897 174.900 0.219 0.000 1.099 32 G CA 0.159 45.586 45.100 0.545 0.000 0.776 32 G HN 0.610 nan 8.290 nan 0.000 0.532 33 G N -1.220 107.691 108.800 0.185 0.000 3.511 33 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.218 33 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.218 33 G C 0.662 175.620 174.900 0.098 0.000 1.001 33 G CA 0.445 45.610 45.100 0.109 0.000 0.877 33 G HN 0.635 nan 8.290 nan 0.000 0.450 34 M N 1.307 120.981 119.600 0.124 0.000 2.856 34 M HA -0.162 4.318 4.480 -0.000 0.000 0.189 34 M C 0.883 177.231 176.300 0.080 0.000 0.612 34 M CA 0.818 56.174 55.300 0.093 0.000 0.673 34 M CB -2.180 30.456 32.600 0.059 0.000 2.440 34 M HN 1.543 nan 8.290 nan 0.000 0.437 35 S N 0.414 116.168 115.700 0.091 0.000 2.533 35 S HA 0.336 4.806 4.470 -0.000 0.000 0.282 35 S C 0.216 174.877 174.600 0.101 0.000 1.304 35 S CA -0.578 57.668 58.200 0.077 0.000 1.063 35 S CB 0.617 63.861 63.200 0.072 0.000 0.881 35 S HN 0.366 nan 8.310 nan 0.000 0.493 36 D N 2.648 123.100 120.400 0.088 0.000 2.571 36 D HA 0.292 4.932 4.640 -0.000 0.000 0.231 36 D C 1.534 177.931 176.300 0.163 0.000 1.133 36 D CA 2.076 56.163 54.000 0.144 0.000 0.862 36 D CB 0.093 40.971 40.800 0.131 0.000 1.179 36 D HN 1.093 nan 8.370 nan 0.000 0.474 37 G N 1.631 110.549 108.800 0.198 0.000 2.184 37 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 37 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 37 G C 0.353 175.386 174.900 0.222 0.000 0.975 37 G CA -0.098 45.094 45.100 0.154 0.000 0.642 37 G HN 0.501 nan 8.290 nan 0.000 0.536 38 L N 0.877 122.234 121.223 0.223 0.000 2.367 38 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 38 L C 0.510 177.572 176.870 0.321 0.000 1.129 38 L CA -0.470 54.516 54.840 0.242 0.000 0.839 38 L CB 0.550 42.731 42.059 0.203 0.000 1.133 38 L HN 0.433 nan 8.230 nan 0.000 0.453 39 Y N 4.111 124.468 120.300 0.095 0.000 2.625 39 Y HA 0.720 5.270 4.550 -0.000 0.000 0.338 39 Y C -1.415 174.561 175.900 0.127 0.000 1.123 39 Y CA -1.901 56.253 58.100 0.091 0.000 1.046 39 Y CB 1.111 39.582 38.460 0.018 0.000 1.299 39 Y HN 0.401 nan 8.280 nan 0.000 0.464 40 L N 1.037 122.311 121.223 0.086 0.000 2.540 40 L HA 0.774 5.114 4.340 -0.000 0.000 0.256 40 L C -2.175 174.838 176.870 0.239 0.000 1.001 40 L CA -1.249 53.629 54.840 0.064 0.000 0.843 40 L CB 2.346 44.437 42.059 0.053 0.000 1.436 40 L HN 0.945 nan 8.230 nan 0.000 0.410 41 L N 1.968 123.331 121.223 0.233 0.000 2.341 41 L HA 0.838 5.178 4.340 -0.000 0.000 0.278 41 L C -1.071 175.990 176.870 0.317 0.000 1.005 41 L CA -0.526 54.493 54.840 0.299 0.000 0.818 41 L CB 1.695 43.944 42.059 0.316 0.000 1.259 41 L HN 1.050 nan 8.230 nan 0.000 0.418 42 R N 2.142 122.852 120.500 0.350 0.000 2.808 42 R HA 0.423 4.763 4.340 -0.000 0.000 0.272 42 R C -1.019 175.482 176.300 0.336 0.000 0.995 42 R CA -0.881 55.397 56.100 0.296 0.000 0.917 42 R CB 1.159 31.530 30.300 0.119 0.000 1.217 42 R HN 0.566 nan 8.270 nan 0.000 0.471 43 Q N 1.579 121.550 119.800 0.285 0.000 2.364 43 Q HA 0.178 4.518 4.340 -0.000 0.000 0.267 43 Q C -0.411 175.545 176.000 -0.074 0.000 0.999 43 Q CA -0.273 55.492 55.803 -0.062 0.000 0.886 43 Q CB 1.094 29.789 28.738 -0.072 0.000 1.243 43 Q HN 0.651 nan 8.270 nan 0.000 0.415 44 S N 2.125 117.747 115.700 -0.131 0.000 2.584 44 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 44 S C 0.377 174.948 174.600 -0.048 0.000 1.346 44 S CA -0.185 57.981 58.200 -0.055 0.000 1.018 44 S CB 0.545 63.750 63.200 0.008 0.000 0.899 44 S HN 0.815 nan 8.310 nan 0.000 0.542 45 R N 0.866 121.321 120.500 -0.075 0.000 2.531 45 R HA 0.213 4.553 4.340 -0.000 0.000 0.316 45 R C 0.330 176.606 176.300 -0.040 0.000 0.955 45 R CA 0.042 56.117 56.100 -0.042 0.000 1.120 45 R CB 0.201 30.444 30.300 -0.095 0.000 1.361 45 R HN 0.749 nan 8.270 nan 0.000 0.534 46 N N -0.887 117.741 118.700 -0.120 0.000 2.145 46 N HA 0.007 4.747 4.740 -0.000 0.000 0.219 46 N C -0.696 174.882 175.510 0.113 0.000 1.266 46 N CA 0.072 53.050 53.050 -0.120 0.000 0.902 46 N CB 0.656 38.787 38.487 -0.593 0.000 1.078 46 N HN -0.061 nan 8.380 nan 0.000 0.513 47 Y N 1.373 121.668 120.300 -0.008 0.000 2.361 47 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 47 Y C 0.116 176.039 175.900 0.039 0.000 0.965 47 Y CA -1.816 56.293 58.100 0.014 0.000 1.091 47 Y CB 1.227 39.696 38.460 0.014 0.000 1.182 47 Y HN -0.166 nan 8.280 nan 0.000 0.450 48 L N 2.264 123.595 121.223 0.180 0.000 2.529 48 L HA 0.051 4.391 4.340 -0.000 0.000 0.287 48 L C 1.615 178.569 176.870 0.141 0.000 1.241 48 L CA 1.601 56.506 54.840 0.108 0.000 0.857 48 L CB -0.239 41.835 42.059 0.025 0.000 1.113 48 L HN 1.001 nan 8.230 nan 0.000 0.504 49 G N 2.812 111.689 108.800 0.129 0.000 2.296 49 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.284 49 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.284 49 G C 0.807 175.904 174.900 0.329 0.000 1.014 49 G CA 0.831 46.049 45.100 0.196 0.000 0.686 49 G HN 1.051 nan 8.290 nan 0.000 0.540 50 G N -1.480 107.483 108.800 0.272 0.000 2.588 50 G HA2 0.610 4.570 3.960 -0.000 0.000 0.278 50 G HA3 0.610 4.570 3.960 -0.000 0.000 0.278 50 G C -0.509 174.589 174.900 0.330 0.000 1.307 50 G CA -0.544 44.805 45.100 0.415 0.000 1.016 50 G HN 0.280 nan 8.290 nan 0.000 0.503 51 F N -1.814 118.149 119.950 0.021 0.000 2.685 51 F HA 0.722 5.249 4.527 -0.000 0.000 0.315 51 F C 0.287 176.106 175.800 0.030 0.000 1.126 51 F CA -0.864 57.131 58.000 -0.008 0.000 0.950 51 F CB 1.814 40.729 39.000 -0.141 0.000 1.360 51 F HN 0.708 nan 8.300 nan 0.000 0.469 52 A N 1.281 124.261 122.820 0.268 0.000 2.435 52 A HA 0.821 5.140 4.320 -0.000 0.000 0.304 52 A C -2.094 175.637 177.584 0.245 0.000 1.064 52 A CA -0.670 51.492 52.037 0.209 0.000 0.727 52 A CB 1.850 20.934 19.000 0.140 0.000 1.284 52 A HN 0.775 nan 8.150 nan 0.000 0.415 53 L N 1.728 123.101 121.223 0.250 0.000 2.325 53 L HA 0.573 4.912 4.340 -0.000 0.000 0.281 53 L C -0.693 176.352 176.870 0.291 0.000 1.004 53 L CA -0.267 54.731 54.840 0.264 0.000 0.823 53 L CB 1.846 44.020 42.059 0.192 0.000 1.236 53 L HN 0.725 nan 8.230 nan 0.000 0.415 54 S N 3.904 119.767 115.700 0.271 0.000 2.498 54 S HA 0.651 5.121 4.470 -0.000 0.000 0.317 54 S C -0.607 174.102 174.600 0.182 0.000 1.090 54 S CA -0.578 57.716 58.200 0.157 0.000 1.089 54 S CB 1.641 64.985 63.200 0.240 0.000 0.997 54 S HN 0.421 nan 8.310 nan 0.000 0.470 55 V N 0.404 120.405 119.914 0.145 0.000 2.709 55 V HA 0.942 5.062 4.120 -0.000 0.000 0.308 55 V C -0.151 176.081 176.094 0.230 0.000 1.062 55 V CA -1.373 61.062 62.300 0.225 0.000 0.901 55 V CB 1.352 33.308 31.823 0.222 0.000 1.003 55 V HN 0.859 nan 8.190 nan 0.000 0.425 56 A N 2.571 125.527 122.820 0.226 0.000 2.302 56 A HA 0.723 5.042 4.320 -0.000 0.000 0.295 56 A C -0.437 177.319 177.584 0.287 0.000 1.235 56 A CA 0.015 52.178 52.037 0.210 0.000 0.876 56 A CB -0.399 18.697 19.000 0.161 0.000 1.133 56 A HN 1.446 nan 8.150 nan 0.000 0.533 57 H N 1.038 120.248 119.070 0.233 0.000 3.240 57 H HA 0.466 5.022 4.556 -0.000 0.000 0.326 57 H C 0.378 175.831 175.328 0.209 0.000 1.015 57 H CA 0.418 56.579 56.048 0.188 0.000 1.504 57 H CB 0.820 30.636 29.762 0.089 0.000 1.754 57 H HN 1.485 nan 8.280 nan 0.000 0.505 58 G N 4.091 112.678 108.800 -0.354 0.000 2.248 58 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 58 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 58 G C 0.545 175.394 174.900 -0.085 0.000 1.085 58 G CA 0.387 45.326 45.100 -0.269 0.000 0.845 58 G HN 0.987 nan 8.290 nan 0.000 0.494 59 R N -2.258 118.213 120.500 -0.049 0.000 3.997 59 R HA -0.237 4.102 4.340 -0.000 0.000 0.431 59 R C 1.116 177.396 176.300 -0.033 0.000 1.066 59 R CA 2.290 58.375 56.100 -0.025 0.000 1.382 59 R CB -1.468 28.815 30.300 -0.029 0.000 1.978 59 R HN 0.663 nan 8.270 nan 0.000 0.550 60 K N 0.680 121.051 120.400 -0.049 0.000 2.132 60 K HA 0.773 5.092 4.320 -0.000 0.000 0.241 60 K C -0.300 176.156 176.600 -0.240 0.000 1.000 60 K CA -0.223 55.979 56.287 -0.142 0.000 0.911 60 K CB 1.625 34.018 32.500 -0.179 0.000 1.093 60 K HN 0.124 nan 8.250 nan 0.000 0.460 61 A N 1.643 124.233 122.820 -0.383 0.000 2.343 61 A HA 0.440 4.760 4.320 -0.000 0.000 0.316 61 A C -1.142 176.025 177.584 -0.695 0.000 1.104 61 A CA -0.788 51.010 52.037 -0.397 0.000 0.768 61 A CB 0.589 19.458 19.000 -0.218 0.000 1.213 61 A HN 0.703 nan 8.150 nan 0.000 0.456 62 H N 2.363 121.258 119.070 -0.292 0.000 2.489 62 H HA 0.365 4.921 4.556 -0.000 0.000 0.343 62 H C -1.102 173.907 175.328 -0.531 0.000 1.086 62 H CA -0.478 55.340 56.048 -0.383 0.000 1.198 62 H CB 1.308 30.904 29.762 -0.275 0.000 1.490 62 H HN 0.670 nan 8.280 nan 0.000 0.504 63 H N 3.307 122.288 119.070 -0.149 0.000 2.595 63 H HA 0.165 4.721 4.556 -0.000 0.000 0.313 63 H C -0.850 174.372 175.328 -0.177 0.000 1.023 63 H CA -0.333 55.659 56.048 -0.094 0.000 1.218 63 H CB 0.522 30.240 29.762 -0.073 0.000 1.403 63 H HN 0.559 nan 8.280 nan 0.000 0.477 64 Y N 1.058 121.432 120.300 0.122 0.000 2.328 64 Y HA 0.116 4.666 4.550 -0.000 0.000 0.336 64 Y C 0.870 176.806 175.900 0.060 0.000 0.960 64 Y CA -0.548 57.587 58.100 0.058 0.000 1.134 64 Y CB 1.960 40.418 38.460 -0.003 0.000 1.166 64 Y HN 0.418 nan 8.280 nan 0.000 0.464 65 T N 5.526 120.208 114.554 0.213 0.000 2.728 65 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 65 T C -0.274 174.526 174.700 0.167 0.000 0.940 65 T CA -0.395 61.790 62.100 0.141 0.000 1.013 65 T CB -0.326 68.567 68.868 0.041 0.000 0.912 65 T HN 0.509 nan 8.240 nan 0.000 0.484 66 I N 5.989 126.660 120.570 0.169 0.000 2.291 66 I HA 0.255 4.424 4.170 -0.000 0.000 0.290 66 I C 0.667 176.925 176.117 0.236 0.000 1.050 66 I CA -0.609 60.779 61.300 0.146 0.000 1.245 66 I CB 0.775 38.818 38.000 0.071 0.000 1.405 66 I HN 0.665 nan 8.210 nan 0.000 0.478 67 E N 6.288 126.631 120.200 0.239 0.000 2.313 67 E HA 0.340 4.690 4.350 -0.000 0.000 0.272 67 E C -0.261 176.506 176.600 0.278 0.000 1.038 67 E CA -0.941 55.613 56.400 0.257 0.000 0.863 67 E CB 1.159 30.948 29.700 0.149 0.000 1.060 67 E HN 0.451 nan 8.360 nan 0.000 0.402 68 R N 1.816 122.491 120.500 0.293 0.000 2.202 68 R HA 0.140 4.480 4.340 -0.000 0.000 0.334 68 R C -0.364 175.941 176.300 0.009 0.000 1.036 68 R CA -0.445 55.791 56.100 0.227 0.000 0.878 68 R CB 0.651 31.146 30.300 0.325 0.000 1.067 68 R HN 0.232 nan 8.270 nan 0.000 0.457 69 E N 3.882 124.040 120.200 -0.071 0.000 2.383 69 E HA 0.006 4.356 4.350 -0.000 0.000 0.264 69 E C 0.810 177.348 176.600 -0.103 0.000 1.050 69 E CA -0.269 56.084 56.400 -0.078 0.000 0.896 69 E CB 0.575 30.227 29.700 -0.081 0.000 0.982 69 E HN 0.627 nan 8.360 nan 0.000 0.424 70 L N 2.087 123.264 121.223 -0.076 0.000 2.129 70 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 70 L C 1.412 178.233 176.870 -0.082 0.000 1.087 70 L CA 1.302 56.099 54.840 -0.070 0.000 0.757 70 L CB -0.973 41.053 42.059 -0.054 0.000 0.896 70 L HN 0.360 nan 8.230 nan 0.000 0.434 71 N N 0.719 119.364 118.700 -0.091 0.000 2.585 71 N HA -0.045 4.694 4.740 -0.000 0.000 0.188 71 N C 1.532 176.965 175.510 -0.127 0.000 1.102 71 N CA 1.033 54.027 53.050 -0.093 0.000 0.920 71 N CB -0.417 38.017 38.487 -0.089 0.000 0.963 71 N HN 0.493 nan 8.380 nan 0.000 0.447 72 G N 0.207 108.902 108.800 -0.176 0.000 2.137 72 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 72 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 72 G C 0.093 174.723 174.900 -0.450 0.000 1.002 72 G CA 0.652 45.598 45.100 -0.257 0.000 0.702 72 G HN 0.670 nan 8.290 nan 0.000 0.515 73 T N -2.080 112.217 114.554 -0.429 0.000 2.940 73 T HA 0.761 5.111 4.350 -0.000 0.000 0.288 73 T C -0.318 174.080 174.700 -0.504 0.000 1.033 73 T CA -0.962 60.879 62.100 -0.432 0.000 1.033 73 T CB 2.182 70.939 68.868 -0.185 0.000 1.079 73 T HN 0.380 nan 8.240 nan 0.000 0.496 74 Y N -0.112 120.176 120.300 -0.020 0.000 2.457 74 Y HA 0.735 5.285 4.550 -0.000 0.000 0.333 74 Y C 0.330 176.244 175.900 0.023 0.000 1.119 74 Y CA -1.107 56.977 58.100 -0.027 0.000 1.143 74 Y CB 1.992 40.379 38.460 -0.121 0.000 1.230 74 Y HN 1.147 nan 8.280 nan 0.000 0.469 75 A N 2.203 125.134 122.820 0.184 0.000 2.518 75 A HA 0.506 4.825 4.320 -0.000 0.000 0.295 75 A C -1.228 176.419 177.584 0.106 0.000 1.052 75 A CA -0.669 51.454 52.037 0.143 0.000 0.824 75 A CB 0.277 19.348 19.000 0.119 0.000 1.325 75 A HN 0.737 nan 8.150 nan 0.000 0.394 76 I N 2.327 122.937 120.570 0.068 0.000 2.683 76 I HA 0.216 4.385 4.170 -0.000 0.000 0.286 76 I C 1.379 177.548 176.117 0.088 0.000 1.175 76 I CA 0.499 61.841 61.300 0.071 0.000 1.429 76 I CB 1.091 39.095 38.000 0.007 0.000 1.371 76 I HN 0.852 nan 8.210 nan 0.000 0.569 77 A N 5.192 128.075 122.820 0.105 0.000 2.587 77 A HA 0.347 4.666 4.320 -0.000 0.000 0.235 77 A C 1.330 178.958 177.584 0.073 0.000 1.044 77 A CA 0.617 52.705 52.037 0.085 0.000 0.754 77 A CB -0.454 18.601 19.000 0.090 0.000 0.968 77 A HN 1.329 nan 8.150 nan 0.000 0.509 78 G N 0.951 109.785 108.800 0.056 0.000 2.176 78 G HA2 0.179 4.139 3.960 -0.000 0.000 0.232 78 G HA3 0.179 4.139 3.960 -0.000 0.000 0.232 78 G C 0.790 175.719 174.900 0.049 0.000 0.986 78 G CA 0.455 45.584 45.100 0.049 0.000 0.643 78 G HN 2.244 nan 8.290 nan 0.000 0.522 79 G N -1.094 107.741 108.800 0.059 0.000 2.798 79 G HA2 0.704 4.664 3.960 -0.000 0.000 0.286 79 G HA3 0.704 4.664 3.960 -0.000 0.000 0.286 79 G C -0.106 174.817 174.900 0.038 0.000 1.389 79 G CA -0.110 45.028 45.100 0.063 0.000 0.894 79 G HN 0.758 nan 8.290 nan 0.000 0.488 80 R N -0.480 120.010 120.500 -0.017 0.000 2.566 80 R HA 0.144 4.484 4.340 -0.000 0.000 0.273 80 R C 0.329 176.550 176.300 -0.132 0.000 0.981 80 R CA 0.847 56.842 56.100 -0.175 0.000 1.091 80 R CB 0.040 30.088 30.300 -0.419 0.000 0.924 80 R HN 0.571 nan 8.270 nan 0.000 0.411 81 T N 2.521 116.987 114.554 -0.146 0.000 2.806 81 T HA 0.275 4.625 4.350 -0.000 0.000 0.290 81 T C -0.653 173.980 174.700 -0.112 0.000 0.966 81 T CA -0.739 61.352 62.100 -0.015 0.000 1.060 81 T CB 0.798 69.641 68.868 -0.041 0.000 0.927 81 T HN 0.719 nan 8.240 nan 0.000 0.485 82 H N 2.076 121.097 119.070 -0.081 0.000 2.567 82 H HA 0.716 5.272 4.556 -0.000 0.000 0.345 82 H C 1.266 176.578 175.328 -0.026 0.000 1.169 82 H CA -0.443 55.561 56.048 -0.074 0.000 1.227 82 H CB 1.196 30.920 29.762 -0.062 0.000 1.607 82 H HN 0.765 nan 8.280 nan 0.000 0.534 83 A N 1.639 124.524 122.820 0.107 0.000 1.835 83 A HA -0.023 4.296 4.320 -0.000 0.000 0.215 83 A C 1.024 178.689 177.584 0.135 0.000 1.199 83 A CA 1.816 53.890 52.037 0.061 0.000 0.615 83 A CB -0.486 18.544 19.000 0.050 0.000 0.838 83 A HN 0.651 nan 8.150 nan 0.000 0.444 84 S N -2.435 113.373 115.700 0.179 0.000 2.632 84 S HA 0.553 5.023 4.470 -0.000 0.000 0.289 84 S C -2.111 172.505 174.600 0.027 0.000 1.115 84 S CA -0.837 57.476 58.200 0.188 0.000 0.889 84 S CB 1.941 65.200 63.200 0.098 0.000 1.116 84 S HN 0.053 nan 8.310 nan 0.000 0.486 85 P HA -0.097 nan 4.420 nan 0.000 0.215 85 P C 1.587 178.798 177.300 -0.149 0.000 1.153 85 P CA 2.116 64.987 63.100 -0.382 0.000 0.853 85 P CB -0.433 30.808 31.700 -0.765 0.000 0.788 86 A N 0.579 123.329 122.820 -0.117 0.000 1.958 86 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 86 A C 2.123 179.767 177.584 0.100 0.000 1.178 86 A CA 2.210 54.248 52.037 0.002 0.000 0.642 86 A CB -1.328 17.666 19.000 -0.009 0.000 0.816 86 A HN 0.159 nan 8.150 nan 0.000 0.453 87 D N -0.343 120.151 120.400 0.156 0.000 2.075 87 D HA -0.138 4.501 4.640 -0.000 0.000 0.196 87 D C 1.990 178.448 176.300 0.264 0.000 0.985 87 D CA 1.432 55.589 54.000 0.262 0.000 0.834 87 D CB -0.550 40.376 40.800 0.211 0.000 0.987 87 D HN 0.321 nan 8.370 nan 0.000 0.452 88 L N 1.905 123.203 121.223 0.125 0.000 2.082 88 L HA -0.264 4.076 4.340 -0.000 0.000 0.223 88 L C 2.286 179.245 176.870 0.149 0.000 1.086 88 L CA 1.649 56.431 54.840 -0.097 0.000 0.793 88 L CB -1.451 40.329 42.059 -0.465 0.000 0.896 88 L HN 0.139 nan 8.230 nan 0.000 0.441 89 C N -0.714 118.620 119.300 0.057 0.000 2.581 89 C HA -0.183 4.277 4.460 -0.000 0.000 0.287 89 C C 2.497 177.510 174.990 0.038 0.000 1.241 89 C CA 0.751 59.751 59.018 -0.029 0.000 1.747 89 C CB -1.348 26.364 27.740 -0.047 0.000 2.090 89 C HN 0.677 nan 8.230 nan 0.000 0.460 90 H N -0.757 118.348 119.070 0.059 0.000 2.312 90 H HA -0.278 4.277 4.556 -0.000 0.000 0.285 90 H C 1.905 177.273 175.328 0.067 0.000 1.120 90 H CA 2.776 58.856 56.048 0.053 0.000 1.179 90 H CB -1.217 28.599 29.762 0.091 0.000 1.349 90 H HN 0.756 nan 8.280 nan 0.000 0.473 91 Y N 1.029 121.421 120.300 0.154 0.000 2.049 91 Y HA -0.277 4.273 4.550 -0.000 0.000 0.277 91 Y C 2.680 178.534 175.900 -0.077 0.000 1.143 91 Y CA 2.253 60.372 58.100 0.032 0.000 1.115 91 Y CB -0.803 37.706 38.460 0.083 0.000 0.975 91 Y HN 0.270 nan 8.280 nan 0.000 0.487 92 H N -0.563 118.553 119.070 0.077 0.000 2.560 92 H HA -0.085 4.471 4.556 -0.000 0.000 0.283 92 H C 2.383 177.571 175.328 -0.233 0.000 1.028 92 H CA 1.112 57.065 56.048 -0.158 0.000 1.221 92 H CB -0.186 29.507 29.762 -0.114 0.000 1.363 92 H HN 0.412 nan 8.280 nan 0.000 0.594 93 S N 0.149 115.792 115.700 -0.096 0.000 2.481 93 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 93 S C 1.535 176.062 174.600 -0.122 0.000 0.996 93 S CA 0.819 58.944 58.200 -0.125 0.000 0.942 93 S CB 0.240 63.407 63.200 -0.055 0.000 0.768 93 S HN 0.536 nan 8.310 nan 0.000 0.520 94 Q N -0.398 119.291 119.800 -0.184 0.000 2.185 94 Q HA 0.407 4.747 4.340 -0.000 0.000 0.234 94 Q C -0.302 175.536 176.000 -0.271 0.000 0.819 94 Q CA -0.005 55.682 55.803 -0.193 0.000 0.961 94 Q CB 0.726 29.358 28.738 -0.175 0.000 1.140 94 Q HN 0.629 nan 8.270 nan 0.000 0.492 95 E N 1.250 121.211 120.200 -0.399 0.000 2.317 95 E HA 0.145 4.494 4.350 -0.000 0.000 0.270 95 E C 0.297 176.712 176.600 -0.308 0.000 0.899 95 E CA -0.046 56.108 56.400 -0.411 0.000 0.814 95 E CB 1.423 30.741 29.700 -0.637 0.000 1.296 95 E HN 0.072 nan 8.360 nan 0.000 0.404 96 S N 3.738 119.342 115.700 -0.160 0.000 2.368 96 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 96 S C 0.969 175.578 174.600 0.014 0.000 1.044 96 S CA 1.882 60.040 58.200 -0.070 0.000 1.062 96 S CB -0.288 62.863 63.200 -0.081 0.000 0.931 96 S HN 0.837 nan 8.310 nan 0.000 0.440 97 D N 1.165 121.543 120.400 -0.038 0.000 2.755 97 D HA -0.108 4.532 4.640 -0.000 0.000 0.227 97 D C 0.911 177.265 176.300 0.091 0.000 1.211 97 D CA 1.777 55.796 54.000 0.031 0.000 0.663 97 D CB -1.549 39.278 40.800 0.046 0.000 0.983 97 D HN 1.099 nan 8.370 nan 0.000 0.407 98 G N -0.511 108.306 108.800 0.029 0.000 2.336 98 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.233 98 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.233 98 G C 0.549 175.423 174.900 -0.044 0.000 1.053 98 G CA 0.123 45.230 45.100 0.011 0.000 0.625 98 G HN 0.562 nan 8.290 nan 0.000 0.511 99 L N 1.987 123.149 121.223 -0.102 0.000 2.506 99 L HA 0.149 4.489 4.340 -0.000 0.000 0.281 99 L C 2.635 179.429 176.870 -0.125 0.000 1.228 99 L CA 1.092 55.791 54.840 -0.235 0.000 0.850 99 L CB 1.161 43.082 42.059 -0.230 0.000 1.110 99 L HN 0.531 nan 8.230 nan 0.000 0.496 100 V N 0.564 120.422 119.914 -0.093 0.000 2.867 100 V HA -0.094 4.025 4.120 -0.000 0.000 0.260 100 V C 0.828 176.662 176.094 -0.434 0.000 1.099 100 V CA 0.886 63.033 62.300 -0.255 0.000 1.122 100 V CB -1.203 30.354 31.823 -0.443 0.000 0.708 100 V HN 0.909 nan 8.190 nan 0.000 0.490 101 C N -2.506 116.591 119.300 -0.337 0.000 3.253 101 C HA 0.622 5.082 4.460 -0.000 0.000 0.362 101 C C -0.749 174.133 174.990 -0.180 0.000 1.487 101 C CA -1.112 57.708 59.018 -0.330 0.000 1.179 101 C CB 0.938 28.378 27.740 -0.500 0.000 1.660 101 C HN 0.265 nan 8.230 nan 0.000 0.438 102 L N 1.705 122.849 121.223 -0.131 0.000 2.399 102 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 102 L C -0.178 176.624 176.870 -0.114 0.000 1.114 102 L CA -0.279 54.495 54.840 -0.111 0.000 0.804 102 L CB 1.448 43.455 42.059 -0.087 0.000 1.146 102 L HN 0.744 nan 8.230 nan 0.000 0.451 103 L N 4.624 125.736 121.223 -0.185 0.000 2.356 103 L HA 0.182 4.522 4.340 -0.000 0.000 0.282 103 L C 1.350 178.137 176.870 -0.138 0.000 1.132 103 L CA -0.391 54.274 54.840 -0.292 0.000 0.923 103 L CB 0.110 41.693 42.059 -0.794 0.000 1.278 103 L HN 0.602 nan 8.230 nan 0.000 0.436 104 K N 1.493 121.899 120.400 0.010 0.000 2.076 104 K HA 0.055 4.374 4.320 -0.000 0.000 0.204 104 K C 0.627 177.302 176.600 0.124 0.000 1.051 104 K CA 0.879 57.197 56.287 0.051 0.000 0.949 104 K CB 0.316 32.846 32.500 0.051 0.000 0.726 104 K HN 0.350 nan 8.250 nan 0.000 0.443 105 K N 1.596 122.130 120.400 0.223 0.000 2.507 105 K HA 0.271 4.591 4.320 -0.000 0.000 0.252 105 K C -2.839 173.770 176.600 0.015 0.000 0.943 105 K CA -2.145 54.234 56.287 0.154 0.000 0.808 105 K CB 2.606 35.136 32.500 0.051 0.000 1.142 105 K HN -0.151 nan 8.250 nan 0.000 0.426 106 P HA 0.128 nan 4.420 nan 0.000 0.277 106 P C -0.899 176.172 177.300 -0.381 0.000 1.240 106 P CA -0.480 62.003 63.100 -1.028 0.000 0.798 106 P CB 0.540 31.649 31.700 -0.985 0.000 0.979 107 F N 3.312 123.034 119.950 -0.379 0.000 2.313 107 F HA 0.326 4.853 4.527 -0.000 0.000 0.369 107 F C -0.070 175.738 175.800 0.014 0.000 1.109 107 F CA -1.064 56.892 58.000 -0.074 0.000 1.132 107 F CB -0.385 38.646 39.000 0.052 0.000 1.291 107 F HN 0.116 nan 8.300 nan 0.000 0.496 108 N N 4.001 122.784 118.700 0.138 0.000 2.508 108 N HA 0.139 4.878 4.740 -0.000 0.000 0.264 108 N C -0.271 175.575 175.510 0.560 0.000 1.216 108 N CA -0.297 52.901 53.050 0.247 0.000 0.943 108 N CB 0.396 38.937 38.487 0.091 0.000 1.113 108 N HN 0.509 nan 8.380 nan 0.000 0.447 109 R N 1.531 122.326 120.500 0.492 0.000 2.504 109 R HA 0.040 4.380 4.340 -0.000 0.000 0.291 109 R C -2.128 174.410 176.300 0.397 0.000 0.974 109 R CA -0.585 55.953 56.100 0.730 0.000 1.077 109 R CB -0.074 30.486 30.300 0.434 0.000 0.926 109 R HN 0.439 nan 8.270 nan 0.000 0.407 110 P HA -0.063 nan 4.420 nan 0.000 0.269 110 P C -0.853 176.541 177.300 0.157 0.000 1.209 110 P CA -0.208 63.041 63.100 0.250 0.000 0.776 110 P CB 0.566 32.423 31.700 0.262 0.000 0.876 111 Q N 1.503 121.370 119.800 0.112 0.000 2.485 111 Q HA -0.074 4.266 4.340 -0.000 0.000 0.348 111 Q C 1.612 177.655 176.000 0.073 0.000 1.097 111 Q CA 2.329 58.179 55.803 0.080 0.000 1.079 111 Q CB -0.232 28.540 28.738 0.057 0.000 1.108 111 Q HN 0.890 nan 8.270 nan 0.000 0.400 112 G N 2.149 110.988 108.800 0.064 0.000 2.640 112 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.226 112 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.226 112 G C 0.208 175.142 174.900 0.056 0.000 1.222 112 G CA 0.122 45.253 45.100 0.052 0.000 0.729 112 G HN 0.640 nan 8.290 nan 0.000 0.516 113 V N 2.058 122.014 119.914 0.069 0.000 3.209 113 V HA 0.420 4.540 4.120 -0.000 0.000 0.305 113 V C 0.632 176.770 176.094 0.072 0.000 1.127 113 V CA 0.709 63.047 62.300 0.062 0.000 1.235 113 V CB 1.126 32.989 31.823 0.066 0.000 0.987 113 V HN 0.684 nan 8.190 nan 0.000 0.499 114 Q N 1.244 121.075 119.800 0.051 0.000 2.615 114 Q HA 0.456 4.796 4.340 -0.000 0.000 0.298 114 Q C -2.824 173.187 176.000 0.019 0.000 1.023 114 Q CA -1.922 53.910 55.803 0.048 0.000 0.768 114 Q CB 1.652 30.410 28.738 0.034 0.000 1.500 114 Q HN 0.479 nan 8.270 nan 0.000 0.441 115 P HA 0.171 nan 4.420 nan 0.000 0.276 115 P C -0.370 176.874 177.300 -0.094 0.000 1.264 115 P CA -0.086 62.939 63.100 -0.124 0.000 0.769 115 P CB 0.523 32.120 31.700 -0.173 0.000 0.840 116 K N 2.002 122.335 120.400 -0.112 0.000 2.380 116 K HA 0.198 4.517 4.320 -0.000 0.000 0.267 116 K C 0.144 176.702 176.600 -0.070 0.000 0.990 116 K CA 0.479 56.718 56.287 -0.080 0.000 0.946 116 K CB 0.277 32.728 32.500 -0.081 0.000 0.937 116 K HN 0.454 nan 8.250 nan 0.000 0.491 117 T N -0.177 114.345 114.554 -0.053 0.000 2.841 117 T HA 0.363 4.713 4.350 -0.000 0.000 0.283 117 T C 0.427 175.078 174.700 -0.082 0.000 1.000 117 T CA -1.095 60.985 62.100 -0.033 0.000 0.977 117 T CB 1.788 70.651 68.868 -0.009 0.000 0.979 117 T HN 0.615 nan 8.240 nan 0.000 0.446 118 G N 2.046 110.804 108.800 -0.070 0.000 2.716 118 G HA2 0.420 4.379 3.960 -0.000 0.000 0.251 118 G HA3 0.420 4.379 3.960 -0.000 0.000 0.251 118 G C -1.935 172.680 174.900 -0.474 0.000 1.224 118 G CA -1.222 43.733 45.100 -0.242 0.000 0.891 118 G HN 0.591 nan 8.290 nan 0.000 0.561 119 P HA 0.253 nan 4.420 nan 0.000 0.241 119 P C -0.466 176.322 177.300 -0.855 0.000 1.783 119 P CA -0.210 62.396 63.100 -0.824 0.000 1.052 119 P CB -0.192 31.054 31.700 -0.757 0.000 1.594 120 F N -3.401 116.453 119.950 -0.159 0.000 3.227 120 F HA 0.261 4.788 4.527 -0.000 0.000 0.400 120 F C 1.239 177.155 175.800 0.193 0.000 1.114 120 F CA -0.716 57.227 58.000 -0.093 0.000 0.849 120 F CB -1.015 37.546 39.000 -0.732 0.000 1.654 120 F HN -0.174 nan 8.300 nan 0.000 0.501 121 E N 2.334 122.873 120.200 0.566 0.000 2.347 121 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 121 E C 1.034 177.800 176.600 0.277 0.000 1.008 121 E CA 2.085 58.746 56.400 0.434 0.000 0.852 121 E CB -0.246 29.629 29.700 0.292 0.000 0.783 121 E HN 0.581 nan 8.360 nan 0.000 0.505 122 D N -0.580 119.944 120.400 0.206 0.000 2.240 122 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 122 D C 1.881 178.276 176.300 0.159 0.000 0.963 122 D CA 0.736 54.816 54.000 0.133 0.000 0.863 122 D CB -0.428 40.406 40.800 0.057 0.000 0.973 122 D HN 0.325 nan 8.370 nan 0.000 0.501 123 L N 0.093 121.453 121.223 0.228 0.000 2.049 123 L HA 0.171 4.511 4.340 -0.000 0.000 0.203 123 L C 2.318 179.341 176.870 0.254 0.000 1.074 123 L CA 2.486 57.471 54.840 0.241 0.000 0.749 123 L CB -1.314 40.935 42.059 0.316 0.000 0.907 123 L HN 0.000 nan 8.230 nan 0.000 0.439 124 K N 0.377 120.988 120.400 0.353 0.000 2.000 124 K HA -0.295 4.025 4.320 -0.000 0.000 0.218 124 K C 2.113 178.797 176.600 0.139 0.000 1.053 124 K CA 2.119 58.545 56.287 0.232 0.000 0.946 124 K CB -1.698 30.945 32.500 0.238 0.000 0.723 124 K HN 0.625 nan 8.250 nan 0.000 0.446 125 E N 1.167 121.454 120.200 0.146 0.000 2.149 125 E HA -0.326 4.024 4.350 -0.000 0.000 0.215 125 E C 1.975 178.623 176.600 0.080 0.000 1.055 125 E CA 2.786 59.247 56.400 0.102 0.000 0.870 125 E CB -0.305 29.458 29.700 0.105 0.000 0.764 125 E HN 0.849 nan 8.360 nan 0.000 0.463 126 N N -0.525 118.228 118.700 0.090 0.000 2.197 126 N HA -0.128 4.611 4.740 -0.000 0.000 0.184 126 N C 1.852 177.403 175.510 0.069 0.000 1.030 126 N CA 1.291 54.384 53.050 0.072 0.000 0.851 126 N CB -0.837 37.693 38.487 0.072 0.000 1.003 126 N HN 0.252 nan 8.380 nan 0.000 0.430 127 L N 0.540 121.817 121.223 0.089 0.000 2.151 127 L HA -0.223 4.117 4.340 -0.000 0.000 0.219 127 L C 1.940 178.844 176.870 0.056 0.000 1.083 127 L CA 1.997 56.886 54.840 0.083 0.000 0.782 127 L CB -0.926 41.198 42.059 0.108 0.000 0.891 127 L HN 0.611 nan 8.230 nan 0.000 0.439 128 I N -1.570 119.020 120.570 0.033 0.000 2.277 128 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 128 I C 2.570 178.699 176.117 0.020 0.000 1.094 128 I CA 1.670 62.969 61.300 -0.002 0.000 1.393 128 I CB -0.992 36.987 38.000 -0.035 0.000 1.078 128 I HN 0.273 nan 8.210 nan 0.000 0.417 129 R N 1.096 121.611 120.500 0.025 0.000 2.185 129 R HA -0.246 4.094 4.340 -0.000 0.000 0.247 129 R C 1.900 178.207 176.300 0.012 0.000 1.159 129 R CA 1.993 58.106 56.100 0.022 0.000 0.988 129 R CB -0.666 29.654 30.300 0.034 0.000 0.871 129 R HN 0.641 nan 8.270 nan 0.000 0.458 130 E N -0.242 119.973 120.200 0.026 0.000 2.004 130 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 130 E C 1.601 178.196 176.600 -0.007 0.000 0.985 130 E CA 1.392 57.801 56.400 0.014 0.000 0.832 130 E CB -0.753 28.968 29.700 0.035 0.000 0.787 130 E HN 0.383 nan 8.360 nan 0.000 0.466 131 Y N 0.493 120.720 120.300 -0.121 0.000 2.136 131 Y HA -0.347 4.203 4.550 -0.000 0.000 0.271 131 Y C 2.056 177.779 175.900 -0.296 0.000 1.252 131 Y CA 2.191 60.186 58.100 -0.176 0.000 1.117 131 Y CB -0.868 37.485 38.460 -0.179 0.000 0.932 131 Y HN 0.049 nan 8.280 nan 0.000 0.512 132 V N 0.613 120.442 119.914 -0.142 0.000 2.270 132 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 132 V C 2.745 178.632 176.094 -0.344 0.000 1.043 132 V CA 3.162 65.171 62.300 -0.484 0.000 1.014 132 V CB -1.301 30.310 31.823 -0.353 0.000 0.645 132 V HN 0.610 nan 8.190 nan 0.000 0.447 133 K N -0.089 120.220 120.400 -0.152 0.000 2.218 133 K HA -0.290 4.030 4.320 -0.000 0.000 0.205 133 K C 1.964 178.497 176.600 -0.112 0.000 1.046 133 K CA 2.257 58.498 56.287 -0.077 0.000 0.933 133 K CB -0.884 31.595 32.500 -0.035 0.000 0.728 133 K HN 0.804 nan 8.250 nan 0.000 0.454 134 Q N 0.125 119.807 119.800 -0.196 0.000 2.230 134 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 134 Q C 1.811 177.663 176.000 -0.247 0.000 0.963 134 Q CA 2.006 57.685 55.803 -0.208 0.000 0.866 134 Q CB -0.056 28.540 28.738 -0.238 0.000 0.931 134 Q HN 0.627 nan 8.270 nan 0.000 0.452 135 T N -3.194 111.138 114.554 -0.369 0.000 3.085 135 T HA 0.062 4.412 4.350 -0.000 0.000 0.241 135 T C 0.832 175.611 174.700 0.131 0.000 0.988 135 T CA -0.199 61.761 62.100 -0.234 0.000 1.117 135 T CB -0.350 68.215 68.868 -0.506 0.000 0.978 135 T HN 0.324 nan 8.240 nan 0.000 0.454 136 W N 2.552 123.798 121.300 -0.090 0.000 3.388 136 W HA 0.474 5.134 4.660 -0.000 0.000 0.324 136 W C 0.743 177.246 176.519 -0.027 0.000 1.250 136 W CA -1.944 55.378 57.345 -0.037 0.000 1.809 136 W CB -1.696 27.762 29.460 -0.005 0.000 1.083 136 W HN 0.265 nan 8.180 nan 0.000 0.685 137 N N 2.087 120.864 118.700 0.128 0.000 2.782 137 N HA -0.224 4.516 4.740 -0.000 0.000 0.274 137 N C 0.029 175.586 175.510 0.078 0.000 0.962 137 N CA 0.859 53.950 53.050 0.068 0.000 0.848 137 N CB -0.933 37.581 38.487 0.045 0.000 0.923 137 N HN 0.391 nan 8.380 nan 0.000 0.575 138 L N -1.043 120.238 121.223 0.097 0.000 3.048 138 L HA 0.296 4.636 4.340 -0.000 0.000 0.234 138 L C 1.240 178.146 176.870 0.060 0.000 1.318 138 L CA -0.775 54.115 54.840 0.083 0.000 1.109 138 L CB 0.260 42.387 42.059 0.113 0.000 1.480 138 L HN -0.064 nan 8.230 nan 0.000 0.495 139 Q N 1.322 121.148 119.800 0.043 0.000 2.290 139 Q HA -0.134 4.205 4.340 -0.000 0.000 0.211 139 Q C 1.634 177.654 176.000 0.032 0.000 0.991 139 Q CA 1.695 57.517 55.803 0.032 0.000 0.893 139 Q CB -0.386 28.365 28.738 0.022 0.000 0.913 139 Q HN 0.853 nan 8.270 nan 0.000 0.428 140 G N 0.502 109.323 108.800 0.034 0.000 2.418 140 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.276 140 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.276 140 G C 0.166 175.087 174.900 0.035 0.000 1.442 140 G CA -0.261 44.857 45.100 0.031 0.000 1.066 140 G HN 0.186 nan 8.290 nan 0.000 0.553 141 Q N -0.254 119.565 119.800 0.033 0.000 2.466 141 Q HA 0.316 4.656 4.340 -0.000 0.000 0.210 141 Q C 2.189 178.214 176.000 0.042 0.000 0.961 141 Q CA 0.739 56.563 55.803 0.035 0.000 0.953 141 Q CB 0.043 28.798 28.738 0.029 0.000 1.011 141 Q HN 0.489 nan 8.270 nan 0.000 0.516 142 A N 0.231 123.079 122.820 0.046 0.000 1.929 142 A HA -0.106 4.213 4.320 -0.000 0.000 0.216 142 A C 1.766 179.396 177.584 0.077 0.000 1.176 142 A CA 0.789 52.860 52.037 0.056 0.000 0.628 142 A CB -0.319 18.713 19.000 0.054 0.000 0.816 142 A HN 0.358 nan 8.150 nan 0.000 0.444 143 L N 0.085 121.353 121.223 0.074 0.000 1.994 143 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 143 L C 2.284 179.202 176.870 0.080 0.000 1.071 143 L CA 1.984 56.876 54.840 0.085 0.000 0.745 143 L CB -0.969 41.127 42.059 0.062 0.000 0.892 143 L HN 0.347 nan 8.230 nan 0.000 0.431 144 E N -0.369 119.868 120.200 0.061 0.000 2.147 144 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 144 E C 2.043 178.681 176.600 0.062 0.000 1.005 144 E CA 1.126 57.560 56.400 0.056 0.000 0.810 144 E CB -0.161 29.566 29.700 0.045 0.000 0.736 144 E HN 0.596 nan 8.360 nan 0.000 0.460 145 Q N 0.272 120.112 119.800 0.066 0.000 1.916 145 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 145 Q C 2.360 178.415 176.000 0.090 0.000 0.983 145 Q CA 1.221 57.064 55.803 0.067 0.000 0.846 145 Q CB -1.118 27.655 28.738 0.059 0.000 0.909 145 Q HN 0.232 nan 8.270 nan 0.000 0.427 146 A N 2.094 124.985 122.820 0.120 0.000 1.941 146 A HA -0.326 3.993 4.320 -0.000 0.000 0.233 146 A C 2.192 179.884 177.584 0.180 0.000 1.649 146 A CA 2.822 54.971 52.037 0.188 0.000 0.726 146 A CB -1.547 17.616 19.000 0.272 0.000 0.843 146 A HN 0.544 nan 8.150 nan 0.000 0.511 147 I N -0.750 119.898 120.570 0.131 0.000 2.060 147 I HA -0.227 3.943 4.170 -0.000 0.000 0.233 147 I C 2.513 178.683 176.117 0.087 0.000 1.054 147 I CA 1.811 63.170 61.300 0.099 0.000 1.318 147 I CB -1.053 36.989 38.000 0.070 0.000 1.054 147 I HN 0.541 nan 8.210 nan 0.000 0.395 148 I N 0.976 121.589 120.570 0.072 0.000 2.236 148 I HA -0.281 3.888 4.170 -0.000 0.000 0.249 148 I C 2.413 178.569 176.117 0.064 0.000 1.102 148 I CA 2.275 63.612 61.300 0.062 0.000 1.365 148 I CB -0.755 37.277 38.000 0.052 0.000 1.051 148 I HN 0.325 nan 8.210 nan 0.000 0.420 149 S N 0.437 116.183 115.700 0.075 0.000 2.348 149 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 149 S C 1.916 176.567 174.600 0.085 0.000 1.033 149 S CA 1.754 59.998 58.200 0.073 0.000 1.010 149 S CB -0.173 63.075 63.200 0.079 0.000 0.891 149 S HN 0.541 nan 8.310 nan 0.000 0.442 150 Q N 0.860 120.733 119.800 0.121 0.000 2.394 150 Q HA 0.185 4.524 4.340 -0.000 0.000 0.218 150 Q C 1.742 177.801 176.000 0.098 0.000 0.907 150 Q CA 0.679 56.562 55.803 0.134 0.000 0.919 150 Q CB -0.281 28.603 28.738 0.243 0.000 1.051 150 Q HN 0.549 nan 8.270 nan 0.000 0.538 151 K N 1.068 121.518 120.400 0.084 0.000 2.091 151 K HA -0.252 4.068 4.320 -0.000 0.000 0.225 151 K C -1.099 175.524 176.600 0.039 0.000 1.028 151 K CA 2.658 58.975 56.287 0.051 0.000 0.965 151 K CB -1.615 30.916 32.500 0.052 0.000 0.786 151 K HN 0.101 nan 8.250 nan 0.000 0.459 152 P HA -0.321 nan 4.420 nan 0.000 0.229 152 P C 1.238 178.551 177.300 0.022 0.000 1.152 152 P CA 2.110 65.231 63.100 0.035 0.000 0.915 152 P CB -0.184 31.538 31.700 0.036 0.000 0.784 153 Q N -1.149 118.666 119.800 0.024 0.000 2.141 153 Q HA -0.002 4.338 4.340 -0.000 0.000 0.194 153 Q C 2.328 178.317 176.000 -0.019 0.000 0.975 153 Q CA 0.719 56.527 55.803 0.009 0.000 0.834 153 Q CB -0.860 27.896 28.738 0.030 0.000 0.916 153 Q HN 0.114 nan 8.270 nan 0.000 0.484 154 L N 1.353 122.565 121.223 -0.018 0.000 2.077 154 L HA -0.340 4.000 4.340 -0.000 0.000 0.231 154 L C 2.223 179.027 176.870 -0.109 0.000 1.100 154 L CA 2.669 57.456 54.840 -0.087 0.000 0.819 154 L CB -1.914 40.089 42.059 -0.093 0.000 0.913 154 L HN 0.345 nan 8.230 nan 0.000 0.446 155 E N 0.818 120.974 120.200 -0.073 0.000 2.160 155 E HA -0.382 3.968 4.350 -0.000 0.000 0.237 155 E C 2.014 178.537 176.600 -0.127 0.000 1.069 155 E CA 2.326 58.676 56.400 -0.083 0.000 0.950 155 E CB -0.459 29.221 29.700 -0.032 0.000 0.832 155 E HN 0.360 nan 8.360 nan 0.000 0.496 156 K N 0.630 120.973 120.400 -0.096 0.000 2.189 156 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 156 K C 1.964 178.479 176.600 -0.141 0.000 1.046 156 K CA 1.228 57.449 56.287 -0.111 0.000 0.928 156 K CB -0.303 32.154 32.500 -0.071 0.000 0.720 156 K HN 0.116 nan 8.250 nan 0.000 0.458 157 L N 0.215 121.354 121.223 -0.139 0.000 1.982 157 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 157 L C 1.899 178.655 176.870 -0.191 0.000 1.078 157 L CA 1.468 56.217 54.840 -0.152 0.000 0.749 157 L CB -0.780 41.176 42.059 -0.171 0.000 0.894 157 L HN 0.167 nan 8.230 nan 0.000 0.436 158 I N 0.335 120.765 120.570 -0.233 0.000 2.147 158 I HA -0.398 3.771 4.170 -0.000 0.000 0.245 158 I C 2.598 178.546 176.117 -0.282 0.000 1.059 158 I CA 1.888 63.046 61.300 -0.237 0.000 1.320 158 I CB -1.291 36.578 38.000 -0.219 0.000 1.021 158 I HN 0.394 nan 8.210 nan 0.000 0.415 159 A N 0.055 122.640 122.820 -0.392 0.000 1.841 159 A HA -0.273 4.046 4.320 -0.000 0.000 0.216 159 A C 2.442 179.731 177.584 -0.492 0.000 1.199 159 A CA 3.160 54.804 52.037 -0.656 0.000 0.621 159 A CB -1.598 17.037 19.000 -0.608 0.000 0.835 159 A HN 0.514 nan 8.150 nan 0.000 0.445 160 T N -0.915 113.454 114.554 -0.309 0.000 2.751 160 T HA -0.143 4.206 4.350 -0.000 0.000 0.268 160 T C 0.935 175.548 174.700 -0.144 0.000 1.045 160 T CA 1.706 63.675 62.100 -0.219 0.000 1.142 160 T CB -1.196 67.599 68.868 -0.122 0.000 0.851 160 T HN 0.898 nan 8.240 nan 0.000 0.474 161 T N -1.699 112.847 114.554 -0.014 0.000 3.077 161 T HA 0.825 5.175 4.350 -0.000 0.000 0.359 161 T C 0.176 174.983 174.700 0.178 0.000 1.108 161 T CA -0.372 61.907 62.100 0.299 0.000 1.170 161 T CB 1.466 70.458 68.868 0.207 0.000 1.045 161 T HN 0.250 nan 8.240 nan 0.000 0.505 162 A N 2.117 125.113 122.820 0.292 0.000 2.295 162 A HA 0.197 4.517 4.320 -0.000 0.000 0.193 162 A C 1.820 179.553 177.584 0.248 0.000 1.512 162 A CA 0.293 52.425 52.037 0.160 0.000 1.103 162 A CB -0.333 18.710 19.000 0.072 0.000 1.331 162 A HN 0.869 nan 8.150 nan 0.000 0.501 163 H N 1.022 120.154 119.070 0.102 0.000 2.421 163 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 163 H C 1.081 176.464 175.328 0.091 0.000 1.087 163 H CA 1.378 57.425 56.048 -0.002 0.000 1.330 163 H CB -0.527 29.228 29.762 -0.011 0.000 1.388 163 H HN 0.486 nan 8.280 nan 0.000 0.526 164 E N 0.995 120.988 120.200 -0.344 0.000 2.171 164 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 164 E C 1.995 178.513 176.600 -0.136 0.000 0.997 164 E CA 0.958 57.227 56.400 -0.218 0.000 0.810 164 E CB -0.020 29.541 29.700 -0.231 0.000 0.738 164 E HN 0.457 nan 8.360 nan 0.000 0.467 165 K N 0.610 120.963 120.400 -0.078 0.000 2.400 165 K HA 0.014 4.334 4.320 -0.000 0.000 0.194 165 K C 0.519 177.053 176.600 -0.110 0.000 1.033 165 K CA 0.084 56.330 56.287 -0.069 0.000 1.021 165 K CB 0.263 32.768 32.500 0.008 0.000 0.808 165 K HN 0.052 nan 8.250 nan 0.000 0.505 166 M N 2.487 121.952 119.600 -0.226 0.000 2.180 166 M HA 0.165 4.645 4.480 -0.000 0.000 0.358 166 M C -1.683 174.312 176.300 -0.508 0.000 1.233 166 M CA -1.832 53.215 55.300 -0.421 0.000 1.114 166 M CB 0.694 32.844 32.600 -0.750 0.000 1.594 166 M HN -0.295 nan 8.290 nan 0.000 0.467 167 P HA -0.210 nan 4.420 nan 0.000 0.219 167 P C 1.401 178.731 177.300 0.051 0.000 1.153 167 P CA 2.050 65.107 63.100 -0.072 0.000 0.865 167 P CB -0.408 31.322 31.700 0.049 0.000 0.788 168 W N -2.297 119.097 121.300 0.157 0.000 2.595 168 W HA 0.072 4.732 4.660 -0.000 0.000 0.257 168 W C 0.480 177.190 176.519 0.317 0.000 1.267 168 W CA -0.394 56.967 57.345 0.027 0.000 1.300 168 W CB -1.578 27.830 29.460 -0.086 0.000 1.120 168 W HN -0.145 nan 8.180 nan 0.000 0.618 169 F N 3.359 123.247 119.950 -0.103 0.000 2.438 169 F HA 0.237 4.764 4.527 -0.000 0.000 0.360 169 F C 0.272 176.158 175.800 0.145 0.000 1.118 169 F CA -1.286 56.705 58.000 -0.015 0.000 1.164 169 F CB -0.268 38.502 39.000 -0.382 0.000 1.131 169 F HN -0.047 nan 8.300 nan 0.000 0.527 170 H N 5.823 124.999 119.070 0.177 0.000 2.375 170 H HA 0.265 4.821 4.556 -0.000 0.000 0.230 170 H C 1.274 176.446 175.328 -0.261 0.000 1.511 170 H CA -0.093 55.893 56.048 -0.103 0.000 1.215 170 H CB 0.117 29.887 29.762 0.014 0.000 1.580 170 H HN 0.935 nan 8.280 nan 0.000 0.537 171 G N 2.645 111.053 108.800 -0.653 0.000 2.629 171 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.335 171 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.335 171 G C 0.206 174.976 174.900 -0.217 0.000 1.347 171 G CA 0.732 45.490 45.100 -0.570 0.000 0.979 171 G HN 0.551 nan 8.290 nan 0.000 0.534 172 K N -0.053 120.270 120.400 -0.129 0.000 2.292 172 K HA 0.753 5.073 4.320 -0.000 0.000 0.257 172 K C -0.332 176.259 176.600 -0.015 0.000 0.940 172 K CA -0.787 55.476 56.287 -0.039 0.000 0.811 172 K CB 1.147 33.620 32.500 -0.045 0.000 1.120 172 K HN 0.785 nan 8.250 nan 0.000 0.428 173 I N 1.279 121.863 120.570 0.023 0.000 3.004 173 I HA 0.269 4.439 4.170 -0.000 0.000 0.305 173 I C -0.322 175.812 176.117 0.028 0.000 1.312 173 I CA -1.389 59.928 61.300 0.028 0.000 0.992 173 I CB 2.130 40.163 38.000 0.056 0.000 1.282 173 I HN 0.834 nan 8.210 nan 0.000 0.449 174 S N 2.493 118.206 115.700 0.020 0.000 2.576 174 S HA 0.110 4.580 4.470 -0.000 0.000 0.272 174 S C 1.138 175.742 174.600 0.008 0.000 1.352 174 S CA -0.027 58.179 58.200 0.010 0.000 1.021 174 S CB 0.940 64.147 63.200 0.011 0.000 0.887 174 S HN 0.887 nan 8.310 nan 0.000 0.542 175 R N 0.837 121.318 120.500 -0.031 0.000 2.193 175 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 175 R C 1.278 177.589 176.300 0.018 0.000 1.110 175 R CA 1.781 57.823 56.100 -0.096 0.000 0.988 175 R CB -0.260 29.920 30.300 -0.200 0.000 0.871 175 R HN 0.786 nan 8.270 nan 0.000 0.458 176 E N 0.598 120.818 120.200 0.032 0.000 2.075 176 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 176 E C 1.611 178.247 176.600 0.059 0.000 0.969 176 E CA 1.066 57.499 56.400 0.056 0.000 0.815 176 E CB -0.079 29.643 29.700 0.036 0.000 0.776 176 E HN 0.370 nan 8.360 nan 0.000 0.457 177 E N 0.569 120.797 120.200 0.047 0.000 2.333 177 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 177 E C 1.379 178.021 176.600 0.071 0.000 1.010 177 E CA 1.466 57.895 56.400 0.050 0.000 0.841 177 E CB 0.097 29.821 29.700 0.040 0.000 0.757 177 E HN 0.270 nan 8.360 nan 0.000 0.508 178 S N 0.231 115.984 115.700 0.088 0.000 2.315 178 S HA -0.094 4.376 4.470 -0.000 0.000 0.211 178 S C 1.648 176.309 174.600 0.102 0.000 1.029 178 S CA 0.433 58.700 58.200 0.111 0.000 0.956 178 S CB -0.526 62.777 63.200 0.172 0.000 0.918 178 S HN 0.200 nan 8.310 nan 0.000 0.470 179 E N 2.016 122.298 120.200 0.137 0.000 2.164 179 E HA -0.335 4.015 4.350 -0.000 0.000 0.233 179 E C 2.200 178.831 176.600 0.053 0.000 1.073 179 E CA 2.069 58.522 56.400 0.088 0.000 0.941 179 E CB -0.818 28.939 29.700 0.095 0.000 0.820 179 E HN 0.626 nan 8.360 nan 0.000 0.486 180 Q N 0.011 119.843 119.800 0.053 0.000 1.906 180 Q HA -0.232 4.108 4.340 -0.000 0.000 0.221 180 Q C 2.371 178.395 176.000 0.040 0.000 1.021 180 Q CA 1.842 57.669 55.803 0.040 0.000 0.880 180 Q CB -0.533 28.229 28.738 0.040 0.000 0.966 180 Q HN 0.273 nan 8.270 nan 0.000 0.418 181 I N 0.066 120.667 120.570 0.051 0.000 2.462 181 I HA -0.238 3.932 4.170 -0.000 0.000 0.259 181 I C 1.904 178.045 176.117 0.041 0.000 1.156 181 I CA 1.284 62.621 61.300 0.060 0.000 1.417 181 I CB -0.232 37.831 38.000 0.106 0.000 1.088 181 I HN 0.114 nan 8.210 nan 0.000 0.442 182 V N -0.906 119.024 119.914 0.025 0.000 2.795 182 V HA -0.005 4.115 4.120 -0.000 0.000 0.243 182 V C 2.106 178.207 176.094 0.012 0.000 1.069 182 V CA 0.543 62.848 62.300 0.009 0.000 1.089 182 V CB 0.056 31.877 31.823 -0.003 0.000 0.756 182 V HN 0.308 nan 8.190 nan 0.000 0.471 183 L N 0.463 121.694 121.223 0.014 0.000 2.191 183 L HA 0.040 4.379 4.340 -0.000 0.000 0.212 183 L C 1.043 177.920 176.870 0.012 0.000 1.103 183 L CA 1.112 55.957 54.840 0.010 0.000 0.769 183 L CB -1.092 40.972 42.059 0.009 0.000 0.908 183 L HN 0.208 nan 8.230 nan 0.000 0.438 184 I N -0.329 120.250 120.570 0.016 0.000 2.648 184 I HA 0.398 4.568 4.170 -0.000 0.000 0.284 184 I C 1.128 177.255 176.117 0.016 0.000 1.153 184 I CA 0.499 61.809 61.300 0.016 0.000 1.426 184 I CB -0.248 37.764 38.000 0.021 0.000 1.381 184 I HN 0.353 nan 8.210 nan 0.000 0.571 185 G N 3.984 112.792 108.800 0.013 0.000 2.728 185 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.294 185 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.294 185 G C -0.175 174.732 174.900 0.012 0.000 1.342 185 G CA -0.524 44.584 45.100 0.014 0.000 0.866 185 G HN 0.690 nan 8.290 nan 0.000 0.534 186 S N 0.286 115.994 115.700 0.013 0.000 2.596 186 S HA 0.209 4.679 4.470 -0.000 0.000 0.298 186 S C 1.382 175.991 174.600 0.013 0.000 1.255 186 S CA 0.873 59.080 58.200 0.012 0.000 1.083 186 S CB 0.235 63.444 63.200 0.015 0.000 0.837 186 S HN 0.775 nan 8.310 nan 0.000 0.499 187 K N 2.146 122.551 120.400 0.009 0.000 2.706 187 K HA 0.052 4.372 4.320 -0.000 0.000 0.217 187 K C 0.785 177.392 176.600 0.010 0.000 1.019 187 K CA -0.126 56.165 56.287 0.007 0.000 1.181 187 K CB -0.781 31.718 32.500 -0.002 0.000 0.940 187 K HN 0.498 nan 8.250 nan 0.000 0.491 188 T N 0.410 114.975 114.554 0.018 0.000 2.905 188 T HA -0.056 4.294 4.350 -0.000 0.000 0.299 188 T C 0.242 174.963 174.700 0.035 0.000 1.024 188 T CA -0.501 61.614 62.100 0.024 0.000 1.151 188 T CB 0.090 68.977 68.868 0.032 0.000 0.987 188 T HN 0.218 nan 8.240 nan 0.000 0.535 189 N N 2.730 121.449 118.700 0.031 0.000 2.513 189 N HA 0.352 5.092 4.740 -0.000 0.000 0.268 189 N C 1.321 176.876 175.510 0.074 0.000 1.180 189 N CA 1.284 54.362 53.050 0.046 0.000 0.948 189 N CB 0.717 39.222 38.487 0.030 0.000 1.083 189 N HN 1.099 nan 8.380 nan 0.000 0.455 190 G N 1.096 109.956 108.800 0.100 0.000 2.141 190 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.231 190 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.231 190 G C 0.278 175.303 174.900 0.209 0.000 0.984 190 G CA 0.002 45.173 45.100 0.118 0.000 0.660 190 G HN 0.596 nan 8.290 nan 0.000 0.525 191 K N -0.028 120.481 120.400 0.181 0.000 2.295 191 K HA 0.628 4.947 4.320 -0.000 0.000 0.270 191 K C 0.169 176.936 176.600 0.278 0.000 1.011 191 K CA -0.144 56.259 56.287 0.194 0.000 0.953 191 K CB 0.213 32.762 32.500 0.081 0.000 0.956 191 K HN 0.656 nan 8.250 nan 0.000 0.477 192 F N 2.113 122.088 119.950 0.041 0.000 2.713 192 F HA 0.599 5.126 4.527 -0.000 0.000 0.311 192 F C -1.943 173.899 175.800 0.071 0.000 1.141 192 F CA -1.420 56.607 58.000 0.045 0.000 0.939 192 F CB 0.821 39.846 39.000 0.041 0.000 1.325 192 F HN 0.372 nan 8.300 nan 0.000 0.453 193 L N 1.308 122.517 121.223 -0.024 0.000 2.653 193 L HA 0.790 5.130 4.340 -0.000 0.000 0.257 193 L C -2.048 174.971 176.870 0.248 0.000 0.969 193 L CA -1.087 53.699 54.840 -0.090 0.000 0.869 193 L CB 2.571 44.321 42.059 -0.515 0.000 1.439 193 L HN 0.808 nan 8.230 nan 0.000 0.414 194 I N 1.444 122.274 120.570 0.432 0.000 2.474 194 I HA 0.604 4.774 4.170 -0.000 0.000 0.294 194 I C -0.586 175.841 176.117 0.516 0.000 1.005 194 I CA -0.685 60.898 61.300 0.470 0.000 1.113 194 I CB 1.865 40.176 38.000 0.519 0.000 1.289 194 I HN 0.774 nan 8.210 nan 0.000 0.436 195 R N 3.890 124.617 120.500 0.378 0.000 2.778 195 R HA 0.878 5.218 4.340 -0.000 0.000 0.277 195 R C -0.823 175.628 176.300 0.252 0.000 0.977 195 R CA -0.794 55.495 56.100 0.315 0.000 0.950 195 R CB 1.713 32.129 30.300 0.193 0.000 1.165 195 R HN 0.666 nan 8.270 nan 0.000 0.474 196 A N 2.178 125.083 122.820 0.142 0.000 2.331 196 A HA 0.292 4.612 4.320 -0.000 0.000 0.283 196 A C 0.690 178.295 177.584 0.035 0.000 1.142 196 A CA -0.735 51.244 52.037 -0.096 0.000 0.812 196 A CB 0.647 19.504 19.000 -0.238 0.000 1.074 196 A HN 0.966 nan 8.150 nan 0.000 0.497 197 R N 0.105 120.667 120.500 0.104 0.000 2.083 197 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 197 R C 0.190 176.525 176.300 0.058 0.000 1.137 197 R CA 2.119 58.276 56.100 0.096 0.000 0.951 197 R CB 0.108 30.485 30.300 0.128 0.000 0.851 197 R HN 0.880 nan 8.270 nan 0.000 0.434 198 D N -3.295 117.138 120.400 0.054 0.000 3.060 198 D HA -0.018 4.622 4.640 -0.000 0.000 0.590 198 D C -1.394 174.932 176.300 0.043 0.000 0.629 198 D CA 0.005 54.026 54.000 0.035 0.000 1.082 198 D CB -0.040 40.780 40.800 0.034 0.000 1.508 198 D HN 0.225 nan 8.370 nan 0.000 0.290 199 N N 0.486 119.230 118.700 0.075 0.000 2.352 199 N HA 0.279 5.018 4.740 -0.000 0.000 0.291 199 N C -0.013 175.594 175.510 0.163 0.000 1.040 199 N CA -0.764 52.345 53.050 0.098 0.000 0.864 199 N CB 1.161 39.708 38.487 0.100 0.000 1.440 199 N HN -0.149 nan 8.380 nan 0.000 0.483 200 N N 0.726 119.518 118.700 0.153 0.000 2.659 200 N HA -0.123 4.616 4.740 -0.000 0.000 0.194 200 N C 1.238 177.029 175.510 0.468 0.000 1.140 200 N CA 0.862 54.063 53.050 0.253 0.000 0.936 200 N CB -0.203 38.394 38.487 0.183 0.000 0.970 200 N HN 0.782 nan 8.380 nan 0.000 0.449 201 G N -0.620 108.383 108.800 0.338 0.000 2.486 201 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.210 201 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.210 201 G C 0.301 175.345 174.900 0.240 0.000 1.168 201 G CA 0.370 45.607 45.100 0.227 0.000 0.820 201 G HN 0.482 nan 8.290 nan 0.000 0.544 202 S N -0.466 115.446 115.700 0.353 0.000 2.473 202 S HA 0.742 5.212 4.470 -0.000 0.000 0.307 202 S C -0.944 174.094 174.600 0.731 0.000 1.094 202 S CA -0.851 57.562 58.200 0.356 0.000 1.070 202 S CB 1.296 64.614 63.200 0.197 0.000 1.019 202 S HN 0.135 nan 8.310 nan 0.000 0.480 203 Y N 1.327 121.688 120.300 0.102 0.000 2.833 203 Y HA 0.902 5.452 4.550 -0.000 0.000 0.323 203 Y C 0.480 176.457 175.900 0.129 0.000 1.220 203 Y CA -1.725 56.452 58.100 0.129 0.000 1.174 203 Y CB 0.840 39.374 38.460 0.124 0.000 1.404 203 Y HN 1.032 nan 8.280 nan 0.000 0.607 204 A N 0.314 123.343 122.820 0.349 0.000 2.574 204 A HA 0.622 4.941 4.320 -0.000 0.000 0.297 204 A C -2.117 175.639 177.584 0.287 0.000 1.062 204 A CA -0.666 51.529 52.037 0.262 0.000 0.686 204 A CB 1.537 20.649 19.000 0.186 0.000 1.285 204 A HN 0.682 nan 8.150 nan 0.000 0.403 205 L N 1.717 123.115 121.223 0.290 0.000 2.280 205 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 205 L C -1.171 175.883 176.870 0.306 0.000 1.023 205 L CA -0.433 54.588 54.840 0.302 0.000 0.819 205 L CB 0.776 42.999 42.059 0.273 0.000 1.212 205 L HN 0.803 nan 8.230 nan 0.000 0.420 206 C N 6.151 125.624 119.300 0.288 0.000 2.281 206 C HA 0.615 5.075 4.460 -0.000 0.000 0.325 206 C C 0.031 175.122 174.990 0.167 0.000 1.282 206 C CA -0.765 58.379 59.018 0.211 0.000 1.640 206 C CB 0.735 28.617 27.740 0.236 0.000 2.288 206 C HN 0.718 nan 8.230 nan 0.000 0.507 207 L N 4.091 125.358 121.223 0.074 0.000 2.434 207 L HA 0.823 5.163 4.340 -0.000 0.000 0.260 207 L C -1.431 175.459 176.870 0.034 0.000 0.983 207 L CA -0.697 54.207 54.840 0.107 0.000 0.820 207 L CB 1.423 43.566 42.059 0.140 0.000 1.361 207 L HN 0.519 nan 8.230 nan 0.000 0.410 208 L N 3.405 124.672 121.223 0.073 0.000 2.276 208 L HA 0.508 4.848 4.340 -0.000 0.000 0.286 208 L C -1.172 175.769 176.870 0.118 0.000 1.061 208 L CA 0.383 55.259 54.840 0.060 0.000 0.807 208 L CB 0.698 42.784 42.059 0.046 0.000 1.177 208 L HN 0.786 nan 8.230 nan 0.000 0.429 209 H N 4.469 123.522 119.070 -0.029 0.000 3.172 209 H HA 0.393 4.948 4.556 -0.000 0.000 0.322 209 H C -0.881 174.430 175.328 -0.027 0.000 1.003 209 H CA -0.341 55.692 56.048 -0.025 0.000 1.466 209 H CB 0.582 30.324 29.762 -0.035 0.000 1.673 209 H HN 0.677 nan 8.280 nan 0.000 0.512 210 E N 3.778 123.790 120.200 -0.314 0.000 2.271 210 E HA -0.183 4.167 4.350 -0.000 0.000 0.223 210 E C 1.113 177.635 176.600 -0.130 0.000 1.223 210 E CA 1.220 57.459 56.400 -0.269 0.000 0.704 210 E CB -1.993 27.458 29.700 -0.415 0.000 1.194 210 E HN 1.203 nan 8.360 nan 0.000 0.375 211 G N -0.125 108.629 108.800 -0.075 0.000 2.180 211 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.263 211 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.263 211 G C 0.289 175.168 174.900 -0.036 0.000 0.989 211 G CA 1.279 46.353 45.100 -0.043 0.000 0.692 211 G HN 0.494 nan 8.290 nan 0.000 0.526 212 K N -0.199 120.180 120.400 -0.034 0.000 2.164 212 K HA 0.669 4.989 4.320 -0.000 0.000 0.258 212 K C -0.257 176.322 176.600 -0.034 0.000 0.951 212 K CA -0.861 55.410 56.287 -0.026 0.000 0.844 212 K CB 1.921 34.417 32.500 -0.008 0.000 1.099 212 K HN 0.028 nan 8.250 nan 0.000 0.435 213 V N 5.963 125.825 119.914 -0.087 0.000 2.465 213 V HA 0.338 4.458 4.120 -0.000 0.000 0.279 213 V C -0.555 175.358 176.094 -0.301 0.000 1.045 213 V CA -0.596 61.600 62.300 -0.172 0.000 0.938 213 V CB 0.930 32.630 31.823 -0.206 0.000 0.986 213 V HN 0.654 nan 8.190 nan 0.000 0.467 214 L N 6.511 127.550 121.223 -0.307 0.000 2.341 214 L HA 0.593 4.932 4.340 -0.000 0.000 0.278 214 L C -0.803 175.821 176.870 -0.409 0.000 1.005 214 L CA -0.763 53.850 54.840 -0.377 0.000 0.818 214 L CB 1.559 43.428 42.059 -0.317 0.000 1.259 214 L HN 0.564 nan 8.230 nan 0.000 0.418 215 H N 3.110 122.058 119.070 -0.204 0.000 2.551 215 H HA 0.338 4.893 4.556 -0.000 0.000 0.321 215 H C -1.289 173.949 175.328 -0.150 0.000 1.028 215 H CA -0.441 55.548 56.048 -0.099 0.000 1.215 215 H CB 1.234 30.973 29.762 -0.038 0.000 1.414 215 H HN 0.326 nan 8.280 nan 0.000 0.480 216 Y N 1.925 122.319 120.300 0.155 0.000 2.388 216 Y HA 0.196 4.745 4.550 -0.000 0.000 0.328 216 Y C 0.956 176.920 175.900 0.107 0.000 0.963 216 Y CA -0.722 57.432 58.100 0.089 0.000 1.240 216 Y CB 0.904 39.377 38.460 0.022 0.000 1.118 216 Y HN 0.441 nan 8.280 nan 0.000 0.484 217 R N 4.125 124.784 120.500 0.264 0.000 2.480 217 R HA 0.221 4.561 4.340 -0.000 0.000 0.303 217 R C -0.929 175.472 176.300 0.168 0.000 0.985 217 R CA 0.506 56.718 56.100 0.186 0.000 1.051 217 R CB 0.018 30.404 30.300 0.143 0.000 0.935 217 R HN 0.690 nan 8.270 nan 0.000 0.410 218 I N 3.957 124.621 120.570 0.157 0.000 2.603 218 I HA 0.320 4.489 4.170 -0.000 0.000 0.300 218 I C -0.922 175.235 176.117 0.066 0.000 1.017 218 I CA -0.800 60.563 61.300 0.105 0.000 1.098 218 I CB 2.202 40.257 38.000 0.092 0.000 1.279 218 I HN 0.699 nan 8.210 nan 0.000 0.437 219 D N 3.399 123.810 120.400 0.018 0.000 2.736 219 D HA 0.277 4.916 4.640 -0.000 0.000 0.223 219 D C -0.993 175.284 176.300 -0.038 0.000 1.231 219 D CA -0.975 53.027 54.000 0.002 0.000 0.818 219 D CB 1.361 42.187 40.800 0.043 0.000 1.587 219 D HN 0.274 nan 8.370 nan 0.000 0.463 220 K N 1.154 121.523 120.400 -0.051 0.000 2.234 220 K HA 0.298 4.618 4.320 -0.000 0.000 0.277 220 K C -0.612 175.982 176.600 -0.010 0.000 1.038 220 K CA -0.616 55.640 56.287 -0.051 0.000 0.888 220 K CB 0.689 33.150 32.500 -0.066 0.000 1.091 220 K HN 0.564 nan 8.250 nan 0.000 0.467 221 D N 4.032 124.430 120.400 -0.004 0.000 2.451 221 D HA 0.131 4.771 4.640 -0.000 0.000 0.259 221 D C 1.243 177.543 176.300 -0.001 0.000 1.201 221 D CA -0.034 53.969 54.000 0.005 0.000 1.028 221 D CB 0.681 41.488 40.800 0.012 0.000 1.095 221 D HN 0.501 nan 8.370 nan 0.000 0.539 222 K N -0.147 120.255 120.400 0.003 0.000 2.090 222 K HA -0.213 4.106 4.320 -0.000 0.000 0.218 222 K C 2.005 178.598 176.600 -0.012 0.000 1.055 222 K CA 2.977 59.263 56.287 -0.001 0.000 0.941 222 K CB -2.302 30.198 32.500 0.001 0.000 0.722 222 K HN 0.731 nan 8.250 nan 0.000 0.458 223 T N -1.160 113.383 114.554 -0.019 0.000 3.098 223 T HA 0.313 4.663 4.350 -0.000 0.000 0.266 223 T C 1.511 176.182 174.700 -0.048 0.000 1.145 223 T CA 0.909 62.986 62.100 -0.038 0.000 1.092 223 T CB -0.431 68.406 68.868 -0.053 0.000 0.908 223 T HN 1.596 nan 8.240 nan 0.000 0.526 224 G N 1.457 110.236 108.800 -0.036 0.000 2.171 224 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.238 224 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.238 224 G C -0.176 174.693 174.900 -0.051 0.000 1.039 224 G CA -0.289 44.787 45.100 -0.041 0.000 0.759 224 G HN 0.514 nan 8.290 nan 0.000 0.501 225 K N 0.093 120.472 120.400 -0.036 0.000 2.307 225 K HA 0.562 4.881 4.320 -0.000 0.000 0.263 225 K C 0.194 176.801 176.600 0.013 0.000 0.973 225 K CA -0.999 55.284 56.287 -0.008 0.000 0.846 225 K CB 1.007 33.507 32.500 0.001 0.000 1.100 225 K HN 0.124 nan 8.250 nan 0.000 0.438 226 L N 1.973 123.210 121.223 0.023 0.000 2.326 226 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 226 L C 0.229 177.191 176.870 0.153 0.000 1.092 226 L CA -0.402 54.441 54.840 0.005 0.000 0.810 226 L CB 0.675 42.658 42.059 -0.125 0.000 1.153 226 L HN 0.646 nan 8.230 nan 0.000 0.439 227 S N 2.365 118.135 115.700 0.118 0.000 2.556 227 S HA 0.649 5.119 4.470 -0.000 0.000 0.280 227 S C -0.712 173.970 174.600 0.136 0.000 1.141 227 S CA -0.930 57.382 58.200 0.186 0.000 0.883 227 S CB 0.369 63.635 63.200 0.111 0.000 1.103 227 S HN 0.471 nan 8.310 nan 0.000 0.453 228 I N 2.378 123.055 120.570 0.177 0.000 2.882 228 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 228 I C -2.076 174.101 176.117 0.100 0.000 1.139 228 I CA -2.290 59.087 61.300 0.128 0.000 1.379 228 I CB 0.377 38.438 38.000 0.102 0.000 1.410 228 I HN 0.459 nan 8.210 nan 0.000 0.594 229 P HA -0.065 nan 4.420 nan 0.000 0.261 229 P C -0.221 177.115 177.300 0.060 0.000 1.173 229 P CA 0.553 63.695 63.100 0.070 0.000 0.760 229 P CB 0.221 31.965 31.700 0.074 0.000 0.783 230 E N -0.924 119.304 120.200 0.047 0.000 3.547 230 E HA -0.196 4.154 4.350 -0.000 0.000 0.300 230 E C 0.704 177.328 176.600 0.039 0.000 0.857 230 E CA 1.536 57.958 56.400 0.036 0.000 1.039 230 E CB -2.165 27.556 29.700 0.036 0.000 1.524 230 E HN 0.667 nan 8.360 nan 0.000 0.457 231 G N 0.691 109.527 108.800 0.059 0.000 2.509 231 G HA2 0.456 4.416 3.960 -0.000 0.000 0.328 231 G HA3 0.456 4.416 3.960 -0.000 0.000 0.328 231 G C -0.201 174.704 174.900 0.008 0.000 1.194 231 G CA -0.271 44.885 45.100 0.092 0.000 0.967 231 G HN 0.083 nan 8.290 nan 0.000 0.488 232 K N -0.065 120.282 120.400 -0.088 0.000 2.552 232 K HA 0.004 4.324 4.320 -0.000 0.000 0.276 232 K C -0.173 176.073 176.600 -0.589 0.000 0.960 232 K CA 0.788 56.790 56.287 -0.476 0.000 0.961 232 K CB 0.281 32.253 32.500 -0.881 0.000 0.902 232 K HN 0.348 nan 8.250 nan 0.000 0.515 233 K N 2.555 122.505 120.400 -0.751 0.000 2.207 233 K HA 0.424 4.744 4.320 -0.000 0.000 0.255 233 K C -1.174 175.035 176.600 -0.652 0.000 0.941 233 K CA -0.744 55.291 56.287 -0.421 0.000 0.825 233 K CB 1.083 33.537 32.500 -0.078 0.000 1.119 233 K HN 0.346 nan 8.250 nan 0.000 0.430 234 F N -0.117 119.843 119.950 0.016 0.000 2.631 234 F HA 0.224 4.751 4.527 -0.000 0.000 0.308 234 F C 0.752 176.594 175.800 0.071 0.000 1.097 234 F CA -1.229 56.800 58.000 0.048 0.000 0.952 234 F CB 0.866 39.817 39.000 -0.081 0.000 1.307 234 F HN 0.403 nan 8.300 nan 0.000 0.450 235 D N -0.083 120.489 120.400 0.286 0.000 2.183 235 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 235 D C 1.023 177.319 176.300 -0.008 0.000 0.969 235 D CA 1.657 55.704 54.000 0.078 0.000 0.842 235 D CB 0.349 41.168 40.800 0.031 0.000 0.957 235 D HN 0.637 nan 8.370 nan 0.000 0.484 236 T N -2.854 111.710 114.554 0.016 0.000 2.838 236 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 236 T C 0.781 175.435 174.700 -0.076 0.000 1.113 236 T CA -0.722 61.319 62.100 -0.099 0.000 1.008 236 T CB 1.054 69.806 68.868 -0.193 0.000 1.259 236 T HN -0.168 nan 8.240 nan 0.000 0.520 237 L N 0.117 121.282 121.223 -0.096 0.000 2.354 237 L HA 0.278 4.617 4.340 -0.000 0.000 0.212 237 L C 2.492 179.448 176.870 0.143 0.000 1.091 237 L CA -0.066 54.746 54.840 -0.048 0.000 0.828 237 L CB -0.475 41.621 42.059 0.061 0.000 0.973 237 L HN 0.825 nan 8.230 nan 0.000 0.461 238 W N 1.564 122.913 121.300 0.081 0.000 2.387 238 W HA -0.141 4.519 4.660 -0.000 0.000 0.272 238 W C 1.659 178.128 176.519 -0.084 0.000 1.224 238 W CA 1.069 58.520 57.345 0.177 0.000 1.210 238 W CB -1.050 28.481 29.460 0.117 0.000 1.125 238 W HN 0.319 nan 8.180 nan 0.000 0.572 239 Q N 0.627 120.591 119.800 0.275 0.000 2.063 239 Q HA -0.052 4.288 4.340 -0.000 0.000 0.194 239 Q C 2.594 178.453 176.000 -0.235 0.000 0.974 239 Q CA 1.146 56.951 55.803 0.003 0.000 0.827 239 Q CB -0.763 28.113 28.738 0.230 0.000 0.902 239 Q HN 0.308 nan 8.270 nan 0.000 0.462 240 L N 0.736 121.580 121.223 -0.633 0.000 2.026 240 L HA -0.332 4.008 4.340 -0.000 0.000 0.231 240 L C 2.334 178.795 176.870 -0.681 0.000 1.095 240 L CA 1.674 55.619 54.840 -1.493 0.000 0.810 240 L CB -0.605 40.694 42.059 -1.267 0.000 0.909 240 L HN 0.117 nan 8.230 nan 0.000 0.444 241 V N 0.047 119.651 119.914 -0.517 0.000 2.214 241 V HA -0.368 3.752 4.120 -0.000 0.000 0.247 241 V C 2.618 178.513 176.094 -0.332 0.000 1.051 241 V CA 2.366 64.367 62.300 -0.499 0.000 1.003 241 V CB -0.629 30.661 31.823 -0.889 0.000 0.635 241 V HN 0.631 nan 8.190 nan 0.000 0.447 242 E N -0.927 119.116 120.200 -0.261 0.000 2.233 242 E HA -0.342 4.008 4.350 -0.000 0.000 0.210 242 E C 2.085 178.601 176.600 -0.139 0.000 1.046 242 E CA 2.269 58.583 56.400 -0.143 0.000 0.844 242 E CB -0.304 29.395 29.700 -0.002 0.000 0.741 242 E HN 0.855 nan 8.360 nan 0.000 0.465 243 H N -1.177 117.748 119.070 -0.241 0.000 2.306 243 H HA -0.100 4.456 4.556 -0.000 0.000 0.307 243 H C 1.584 176.863 175.328 -0.082 0.000 1.061 243 H CA 1.115 56.995 56.048 -0.281 0.000 1.359 243 H CB -0.563 29.069 29.762 -0.217 0.000 1.407 243 H HN 0.130 nan 8.280 nan 0.000 0.517 244 Y N 2.178 122.395 120.300 -0.137 0.000 2.651 244 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 244 Y C 1.955 177.688 175.900 -0.279 0.000 1.151 244 Y CA 1.168 59.117 58.100 -0.251 0.000 1.362 244 Y CB -0.429 37.936 38.460 -0.159 0.000 0.973 244 Y HN 0.295 nan 8.280 nan 0.000 0.561 245 S N -1.499 114.130 115.700 -0.118 0.000 2.506 245 S HA 0.159 4.629 4.470 -0.000 0.000 0.245 245 S C 0.307 174.894 174.600 -0.022 0.000 1.088 245 S CA -0.326 57.776 58.200 -0.165 0.000 1.099 245 S CB -0.721 62.311 63.200 -0.280 0.000 0.805 245 S HN 0.468 nan 8.310 nan 0.000 0.461 246 Y N 0.623 120.806 120.300 -0.195 0.000 2.580 246 Y HA 0.451 5.001 4.550 -0.000 0.000 0.290 246 Y C -0.657 175.132 175.900 -0.186 0.000 0.981 246 Y CA -0.500 57.497 58.100 -0.171 0.000 1.120 246 Y CB 0.120 38.486 38.460 -0.157 0.000 1.415 246 Y HN 0.324 nan 8.280 nan 0.000 0.588 247 K N 0.930 121.379 120.400 0.081 0.000 2.592 247 K HA 0.626 4.946 4.320 -0.000 0.000 0.265 247 K C 0.221 176.805 176.600 -0.026 0.000 1.006 247 K CA 0.257 56.507 56.287 -0.061 0.000 0.907 247 K CB 1.272 33.764 32.500 -0.012 0.000 1.309 247 K HN 0.055 nan 8.250 nan 0.000 0.452 248 A N 3.138 125.921 122.820 -0.062 0.000 1.997 248 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 248 A C 0.947 178.513 177.584 -0.030 0.000 1.172 248 A CA 2.037 54.015 52.037 -0.097 0.000 0.645 248 A CB -0.962 17.973 19.000 -0.108 0.000 0.813 248 A HN 1.107 nan 8.150 nan 0.000 0.454 249 D N -3.041 117.402 120.400 0.072 0.000 2.755 249 D HA -0.118 4.522 4.640 -0.000 0.000 0.228 249 D C 0.887 177.277 176.300 0.151 0.000 1.172 249 D CA 2.055 56.169 54.000 0.191 0.000 0.630 249 D CB -1.286 39.760 40.800 0.411 0.000 1.040 249 D HN 1.222 nan 8.370 nan 0.000 0.418 250 G N -2.306 106.484 108.800 -0.016 0.000 2.380 250 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.197 250 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.197 250 G C 0.417 175.193 174.900 -0.206 0.000 1.001 250 G CA -0.099 44.956 45.100 -0.076 0.000 0.668 250 G HN 0.445 nan 8.290 nan 0.000 0.483 251 L N 0.849 121.865 121.223 -0.345 0.000 2.476 251 L HA 0.381 4.720 4.340 -0.000 0.000 0.255 251 L C 1.953 178.735 176.870 -0.147 0.000 1.218 251 L CA -0.970 53.630 54.840 -0.400 0.000 0.819 251 L CB 0.313 42.053 42.059 -0.532 0.000 1.119 251 L HN 0.023 nan 8.230 nan 0.000 0.485 252 L N 0.400 121.593 121.223 -0.050 0.000 2.291 252 L HA 0.038 4.377 4.340 -0.000 0.000 0.214 252 L C 0.806 177.566 176.870 -0.183 0.000 1.120 252 L CA 1.316 56.049 54.840 -0.178 0.000 0.799 252 L CB -0.918 40.879 42.059 -0.436 0.000 0.925 252 L HN 0.739 nan 8.230 nan 0.000 0.446 253 R N -2.641 117.780 120.500 -0.131 0.000 2.762 253 R HA 0.481 4.820 4.340 -0.000 0.000 0.271 253 R C -1.551 174.692 176.300 -0.095 0.000 1.038 253 R CA -0.634 55.424 56.100 -0.070 0.000 0.906 253 R CB 1.353 31.662 30.300 0.015 0.000 1.259 253 R HN -0.280 nan 8.270 nan 0.000 0.457 254 V N 2.188 122.056 119.914 -0.078 0.000 2.837 254 V HA 0.501 4.621 4.120 -0.000 0.000 0.310 254 V C -0.266 175.760 176.094 -0.115 0.000 1.059 254 V CA -0.939 61.295 62.300 -0.111 0.000 1.004 254 V CB 1.290 33.058 31.823 -0.092 0.000 1.045 254 V HN 0.668 nan 8.190 nan 0.000 0.465 255 L N 5.228 126.325 121.223 -0.210 0.000 2.461 255 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 255 L C 1.294 178.086 176.870 -0.130 0.000 1.197 255 L CA 0.613 55.264 54.840 -0.314 0.000 0.836 255 L CB 0.932 42.481 42.059 -0.850 0.000 1.105 255 L HN 1.011 nan 8.230 nan 0.000 0.477 256 T N -1.413 113.174 114.554 0.057 0.000 3.426 256 T HA 0.227 4.577 4.350 -0.000 0.000 0.195 256 T C 0.223 175.078 174.700 0.257 0.000 0.963 256 T CA 0.212 62.388 62.100 0.128 0.000 1.154 256 T CB 0.118 69.052 68.868 0.109 0.000 1.377 256 T HN 0.339 nan 8.240 nan 0.000 0.342 257 V N 1.465 121.554 119.914 0.292 0.000 2.417 257 V HA 0.673 4.792 4.120 -0.000 0.000 0.291 257 V C -3.032 173.136 176.094 0.122 0.000 1.024 257 V CA -3.009 59.426 62.300 0.226 0.000 0.861 257 V CB 1.225 33.118 31.823 0.116 0.000 0.985 257 V HN 0.366 nan 8.190 nan 0.000 0.436 258 P HA 0.098 nan 4.420 nan 0.000 0.269 258 P C 0.393 177.566 177.300 -0.211 0.000 1.252 258 P CA 0.007 62.827 63.100 -0.467 0.000 0.780 258 P CB 0.553 32.245 31.700 -0.012 0.000 0.829 259 C N 4.918 124.041 119.300 -0.296 0.000 2.502 259 C HA -0.033 4.427 4.460 -0.000 0.000 0.404 259 C C 0.941 175.956 174.990 0.042 0.000 1.409 259 C CA 0.297 59.243 59.018 -0.121 0.000 1.648 259 C CB -1.191 26.427 27.740 -0.202 0.000 2.571 259 C HN 0.496 nan 8.230 nan 0.000 0.601 260 Q N 3.198 123.053 119.800 0.092 0.000 2.314 260 Q HA 0.433 4.772 4.340 -0.000 0.000 0.258 260 Q C 0.218 176.340 176.000 0.203 0.000 0.954 260 Q CA 0.423 56.304 55.803 0.129 0.000 0.890 260 Q CB 0.894 29.667 28.738 0.059 0.000 1.210 260 Q HN 0.901 nan 8.270 nan 0.000 0.410 261 K N 4.076 124.493 120.400 0.028 0.000 2.298 261 K HA 0.310 4.629 4.320 -0.000 0.000 0.280 261 K C 0.469 176.987 176.600 -0.137 0.000 1.032 261 K CA -0.364 55.743 56.287 -0.299 0.000 0.958 261 K CB -0.183 31.926 32.500 -0.651 0.000 0.978 261 K HN 0.735 nan 8.250 nan 0.000 0.472 262 I N 0.000 120.503 120.570 -0.112 0.000 2.984 262 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 262 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 262 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494