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 3f6u_1_H DATA FIRST_RESID 16 DATA SEQUENCE LIDGKMTRRG DSPWQVVLLD SKKKLAcGAV LIHPSWVLTA AHcMESKKLL DATA SEQUENCE VRLGEYDLRR WEKWELDLDI KEVFVHPNYS KSTTDNDIAL LHLAQPATLS DATA SEQUENCE QTIVPICLPD SGRLNQAGQE TLVTGWGYHS SRERNRTFVL NFIKIPVVPH DATA SEQUENCE NEcSEVMSNM VSENMLcAIL DRQDAcEGDS GGPMVASFHG TWFLVGLVSW DATA SEQUENCE GEXGcLLHNY GVYTKVSRYL DWIHGHIRD 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.897 176.870 0.045 0.000 1.165 16 L CA 0.000 54.885 54.840 0.076 0.000 0.813 16 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 17 I N 1.812 122.404 120.570 0.035 0.000 2.440 17 I HA 0.336 4.505 4.170 -0.001 0.000 0.294 17 I C 0.971 177.055 176.117 -0.056 0.000 0.995 17 I CA -0.234 61.074 61.300 0.012 0.000 1.306 17 I CB 0.988 39.007 38.000 0.031 0.000 1.407 17 I HN 0.802 nan 8.210 nan 0.000 0.501 18 D N 3.312 123.661 120.400 -0.086 0.000 2.751 18 D HA -0.140 4.500 4.640 -0.001 0.000 0.233 18 D C 0.526 176.713 176.300 -0.189 0.000 1.149 18 D CA 1.104 55.034 54.000 -0.116 0.000 0.682 18 D CB -0.810 39.947 40.800 -0.070 0.000 1.068 18 D HN 0.967 nan 8.370 nan 0.000 0.429 19 G N 0.418 109.061 108.800 -0.260 0.000 2.503 19 G HA2 0.477 4.437 3.960 -0.001 0.000 0.257 19 G HA3 0.477 4.437 3.960 -0.001 0.000 0.257 19 G C -0.126 174.511 174.900 -0.437 0.000 1.214 19 G CA -0.589 44.296 45.100 -0.358 0.000 0.839 19 G HN 0.242 nan 8.290 nan 0.000 0.559 20 K N 0.524 120.527 120.400 -0.661 0.000 2.156 20 K HA 0.381 4.700 4.320 -0.001 0.000 0.250 20 K C 0.248 176.585 176.600 -0.439 0.000 0.955 20 K CA -0.639 55.296 56.287 -0.585 0.000 0.855 20 K CB 2.090 34.169 32.500 -0.702 0.000 1.101 20 K HN 0.477 nan 8.250 nan 0.000 0.434 21 M N 1.375 120.892 119.600 -0.139 0.000 2.238 21 M HA 0.049 4.529 4.480 -0.001 0.000 0.347 21 M C -0.124 176.309 176.300 0.221 0.000 1.173 21 M CA 0.672 55.976 55.300 0.008 0.000 1.147 21 M CB 0.858 33.472 32.600 0.024 0.000 1.547 21 M HN 0.557 nan 8.290 nan 0.000 0.455 22 T N 3.744 118.429 114.554 0.219 0.000 2.881 22 T HA 0.471 4.821 4.350 -0.001 0.000 0.278 22 T C -0.342 174.527 174.700 0.283 0.000 0.982 22 T CA -0.559 61.687 62.100 0.243 0.000 0.989 22 T CB 0.827 69.793 68.868 0.165 0.000 1.058 22 T HN 0.631 nan 8.240 nan 0.000 0.529 23 R N 0.792 121.361 120.500 0.116 0.000 2.540 23 R HA 0.429 4.768 4.340 -0.001 0.000 0.287 23 R C 0.129 176.256 176.300 -0.290 0.000 0.980 23 R CA -0.796 55.280 56.100 -0.039 0.000 0.966 23 R CB 1.017 31.253 30.300 -0.106 0.000 1.106 23 R HN 0.484 nan 8.270 nan 0.000 0.480 24 R N 0.655 120.674 120.500 -0.801 0.000 2.638 24 R HA -0.054 4.286 4.340 -0.001 0.000 0.268 24 R C 0.752 176.788 176.300 -0.440 0.000 1.006 24 R CA 1.955 57.558 56.100 -0.828 0.000 1.088 24 R CB 0.176 29.945 30.300 -0.884 0.000 0.950 24 R HN 0.905 nan 8.270 nan 0.000 0.419 25 G N 3.014 111.599 108.800 -0.358 0.000 2.383 25 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.229 25 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.229 25 G C 0.708 175.391 174.900 -0.362 0.000 1.089 25 G CA 0.354 45.251 45.100 -0.339 0.000 0.640 25 G HN 0.710 nan 8.290 nan 0.000 0.510 26 D N 1.070 121.273 120.400 -0.328 0.000 2.170 26 D HA -0.039 4.600 4.640 -0.001 0.000 0.193 26 D C 1.778 177.720 176.300 -0.597 0.000 1.004 26 D CA 2.008 55.775 54.000 -0.389 0.000 0.860 26 D CB -0.267 40.347 40.800 -0.310 0.000 0.931 26 D HN 0.925 nan 8.370 nan 0.000 0.448 27 S N -0.741 114.573 115.700 -0.644 0.000 2.216 27 S HA 0.290 4.760 4.470 -0.001 0.000 0.156 27 S C -2.321 171.617 174.600 -1.103 0.000 1.665 27 S CA -1.110 56.428 58.200 -1.102 0.000 1.262 27 S CB 2.034 64.824 63.200 -0.683 0.000 1.207 27 S HN -0.061 nan 8.310 nan 0.000 0.427 28 P HA 0.019 nan 4.420 nan 0.000 0.239 28 P C 0.182 177.264 177.300 -0.365 0.000 1.184 28 P CA 0.498 63.249 63.100 -0.582 0.000 0.760 28 P CB -0.521 30.919 31.700 -0.434 0.000 0.884 29 W N -1.606 119.694 121.300 -0.000 0.000 3.008 29 W HA 0.468 5.128 4.660 -0.001 0.000 0.355 29 W C 0.336 176.895 176.519 0.066 0.000 1.095 29 W CA -0.744 56.623 57.345 0.038 0.000 1.738 29 W CB -1.280 28.199 29.460 0.032 0.000 1.091 29 W HN -0.200 nan 8.180 nan 0.000 0.574 30 Q N 2.548 122.392 119.800 0.074 0.000 2.281 30 Q HA 0.314 4.653 4.340 -0.001 0.000 0.267 30 Q C -0.504 175.648 176.000 0.254 0.000 1.053 30 Q CA 0.034 55.949 55.803 0.185 0.000 0.905 30 Q CB 0.812 29.558 28.738 0.014 0.000 1.195 30 Q HN 0.121 nan 8.270 nan 0.000 0.398 31 V N 4.544 124.623 119.914 0.274 0.000 2.743 31 V HA 0.458 4.577 4.120 -0.001 0.000 0.301 31 V C -0.421 175.849 176.094 0.292 0.000 1.057 31 V CA -0.814 61.633 62.300 0.244 0.000 1.006 31 V CB 1.780 33.712 31.823 0.183 0.000 1.024 31 V HN 0.623 nan 8.190 nan 0.000 0.473 32 V N 5.646 125.656 119.914 0.159 0.000 2.459 32 V HA 0.484 4.603 4.120 -0.001 0.000 0.295 32 V C -0.337 175.756 176.094 -0.000 0.000 1.029 32 V CA -0.508 61.808 62.300 0.026 0.000 0.874 32 V CB 1.577 33.178 31.823 -0.369 0.000 0.985 32 V HN 0.718 nan 8.190 nan 0.000 0.438 33 L N 7.655 128.885 121.223 0.011 0.000 2.315 33 L HA 0.327 4.666 4.340 -0.001 0.000 0.278 33 L C -0.438 176.410 176.870 -0.038 0.000 1.088 33 L CA -0.659 54.179 54.840 -0.003 0.000 0.899 33 L CB 0.810 42.878 42.059 0.015 0.000 1.277 33 L HN 0.440 nan 8.230 nan 0.000 0.431 34 L N 2.558 123.746 121.223 -0.059 0.000 2.483 34 L HA 0.027 4.366 4.340 -0.001 0.000 0.276 34 L C 0.523 177.366 176.870 -0.045 0.000 1.213 34 L CA 0.307 55.106 54.840 -0.068 0.000 0.843 34 L CB 0.257 42.273 42.059 -0.071 0.000 1.107 34 L HN 0.530 nan 8.230 nan 0.000 0.487 35 D N 0.179 120.552 120.400 -0.045 0.000 2.529 35 D HA 0.210 4.849 4.640 -0.001 0.000 0.273 35 D C 0.998 177.275 176.300 -0.038 0.000 1.197 35 D CA -0.569 53.411 54.000 -0.033 0.000 1.070 35 D CB 0.234 41.020 40.800 -0.024 0.000 1.134 35 D HN 0.306 nan 8.370 nan 0.000 0.590 36 S N -1.133 114.548 115.700 -0.032 0.000 2.400 36 S HA -0.202 4.268 4.470 -0.001 0.000 0.234 36 S C 1.328 175.904 174.600 -0.040 0.000 1.049 36 S CA 1.373 59.553 58.200 -0.034 0.000 1.039 36 S CB -0.376 62.807 63.200 -0.028 0.000 0.856 36 S HN 0.437 nan 8.310 nan 0.000 0.465 37 K N 0.489 120.864 120.400 -0.042 0.000 2.522 37 K HA 0.125 4.444 4.320 -0.001 0.000 0.194 37 K C 0.126 176.688 176.600 -0.063 0.000 1.026 37 K CA 0.019 56.276 56.287 -0.049 0.000 1.119 37 K CB 0.206 32.680 32.500 -0.044 0.000 0.856 37 K HN 0.043 nan 8.250 nan 0.000 0.513 38 K N 0.521 120.883 120.400 -0.063 0.000 3.349 38 K HA -0.193 4.126 4.320 -0.001 0.000 0.310 38 K C -0.420 176.121 176.600 -0.099 0.000 1.267 38 K CA 1.322 57.564 56.287 -0.075 0.000 0.920 38 K CB -1.723 30.731 32.500 -0.076 0.000 1.240 38 K HN 0.481 nan 8.250 nan 0.000 0.453 39 K N 0.406 120.751 120.400 -0.092 0.000 2.090 39 K HA 0.485 4.805 4.320 -0.001 0.000 0.249 39 K C 0.479 177.015 176.600 -0.107 0.000 0.995 39 K CA -1.034 55.184 56.287 -0.115 0.000 0.914 39 K CB 1.273 33.712 32.500 -0.101 0.000 1.057 39 K HN 0.044 nan 8.250 nan 0.000 0.462 40 L N 1.101 122.244 121.223 -0.134 0.000 2.360 40 L HA 0.180 4.520 4.340 -0.001 0.000 0.276 40 L C 0.604 177.451 176.870 -0.039 0.000 1.121 40 L CA 0.355 55.127 54.840 -0.113 0.000 0.845 40 L CB 0.978 42.945 42.059 -0.154 0.000 1.143 40 L HN 0.942 nan 8.230 nan 0.000 0.452 41 A N 3.831 126.643 122.820 -0.013 0.000 2.035 41 A HA 0.375 4.694 4.320 -0.001 0.000 0.208 41 A C 0.523 178.137 177.584 0.050 0.000 1.206 41 A CA 0.494 52.545 52.037 0.024 0.000 0.773 41 A CB -0.095 18.914 19.000 0.015 0.000 0.878 41 A HN 0.705 nan 8.150 nan 0.000 0.469 42 c N -4.097 114.531 118.600 0.047 0.000 3.216 42 c HA 0.606 5.175 4.570 -0.001 0.000 0.346 42 c C 0.701 174.857 174.090 0.111 0.000 1.384 42 c CA -0.727 55.643 56.329 0.068 0.000 1.208 42 c CB 0.961 43.478 42.510 0.012 0.000 1.483 42 c HN 0.625 nan 8.230 nan 0.000 0.453 43 G N -0.194 108.695 108.800 0.149 0.000 2.642 43 G HA2 0.953 4.912 3.960 -0.001 0.000 0.291 43 G HA3 0.953 4.912 3.960 -0.001 0.000 0.291 43 G C -0.612 174.382 174.900 0.157 0.000 1.345 43 G CA 0.313 45.543 45.100 0.217 0.000 1.043 43 G HN 1.807 nan 8.290 nan 0.000 0.528 44 A N -2.508 120.426 122.820 0.189 0.000 2.438 44 A HA 0.703 5.022 4.320 -0.001 0.000 0.301 44 A C -1.701 176.006 177.584 0.205 0.000 1.101 44 A CA 0.116 52.251 52.037 0.164 0.000 0.621 44 A CB 1.104 20.185 19.000 0.135 0.000 1.350 44 A HN 2.086 nan 8.150 nan 0.000 0.496 45 V N 0.223 120.258 119.914 0.201 0.000 2.733 45 V HA 0.672 4.791 4.120 -0.001 0.000 0.306 45 V C -1.379 174.858 176.094 0.240 0.000 1.084 45 V CA -0.665 61.781 62.300 0.244 0.000 0.905 45 V CB 1.463 33.406 31.823 0.201 0.000 1.010 45 V HN 1.380 nan 8.190 nan 0.000 0.424 46 L N 6.893 128.287 121.223 0.284 0.000 2.410 46 L HA 0.443 4.783 4.340 -0.001 0.000 0.273 46 L C 0.787 177.805 176.870 0.245 0.000 1.152 46 L CA 1.105 56.100 54.840 0.259 0.000 0.855 46 L CB 1.106 43.314 42.059 0.249 0.000 1.129 46 L HN 0.785 nan 8.230 nan 0.000 0.463 47 I N 0.954 121.681 120.570 0.261 0.000 4.456 47 I HA 0.363 4.532 4.170 -0.001 0.000 0.329 47 I C 0.154 176.453 176.117 0.304 0.000 1.313 47 I CA -0.104 61.339 61.300 0.239 0.000 1.205 47 I CB 0.185 38.302 38.000 0.194 0.000 1.179 47 I HN 0.590 nan 8.210 nan 0.000 0.419 48 H N 0.673 119.887 119.070 0.239 0.000 3.037 48 H HA 0.301 4.857 4.556 -0.001 0.000 0.336 48 H C -2.766 172.713 175.328 0.252 0.000 1.323 48 H CA -0.957 55.244 56.048 0.255 0.000 1.159 48 H CB 2.142 32.106 29.762 0.338 0.000 1.882 48 H HN -0.337 nan 8.280 nan 0.000 0.535 49 P HA -0.087 nan 4.420 nan 0.000 0.219 49 P C 0.475 177.861 177.300 0.143 0.000 1.146 49 P CA 1.902 65.006 63.100 0.007 0.000 0.808 49 P CB 0.287 31.924 31.700 -0.105 0.000 0.779 50 S N -4.738 111.167 115.700 0.342 0.000 2.749 50 S HA 0.213 4.682 4.470 -0.001 0.000 0.246 50 S C -0.564 173.957 174.600 -0.131 0.000 1.023 50 S CA -0.656 57.611 58.200 0.112 0.000 1.012 50 S CB -0.539 62.719 63.200 0.098 0.000 0.942 50 S HN 0.082 nan 8.310 nan 0.000 0.531 51 W N 1.251 122.741 121.300 0.317 0.000 2.619 51 W HA 0.680 5.339 4.660 -0.001 0.000 0.327 51 W C -0.761 175.862 176.519 0.174 0.000 1.027 51 W CA -0.784 56.690 57.345 0.215 0.000 1.233 51 W CB 1.258 30.796 29.460 0.130 0.000 1.370 51 W HN -0.165 nan 8.180 nan 0.000 0.453 52 V N 4.505 124.612 119.914 0.321 0.000 2.732 52 V HA 0.461 4.581 4.120 -0.001 0.000 0.310 52 V C -0.453 175.788 176.094 0.245 0.000 1.053 52 V CA -1.025 61.423 62.300 0.248 0.000 0.957 52 V CB 1.625 33.549 31.823 0.169 0.000 1.018 52 V HN 0.237 nan 8.190 nan 0.000 0.452 53 L N 2.595 123.939 121.223 0.201 0.000 2.325 53 L HA 0.801 5.140 4.340 -0.001 0.000 0.278 53 L C 0.094 177.042 176.870 0.129 0.000 1.023 53 L CA 0.592 55.533 54.840 0.169 0.000 0.811 53 L CB 1.601 43.751 42.059 0.150 0.000 1.249 53 L HN 0.909 nan 8.230 nan 0.000 0.431 54 T N 1.460 116.072 114.554 0.096 0.000 2.787 54 T HA 0.769 5.118 4.350 -0.001 0.000 0.297 54 T C -1.054 173.636 174.700 -0.017 0.000 1.221 54 T CA -0.225 61.901 62.100 0.044 0.000 1.006 54 T CB 1.372 70.257 68.868 0.027 0.000 1.328 54 T HN 0.752 nan 8.240 nan 0.000 0.509 55 A N 1.364 124.135 122.820 -0.082 0.000 2.524 55 A HA 0.557 4.876 4.320 -0.001 0.000 0.250 55 A C 1.724 179.162 177.584 -0.243 0.000 1.078 55 A CA 0.521 52.456 52.037 -0.171 0.000 0.761 55 A CB -0.497 18.306 19.000 -0.328 0.000 1.012 55 A HN 1.313 nan 8.150 nan 0.000 0.500 56 A N 2.062 124.700 122.820 -0.304 0.000 1.927 56 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 56 A C 1.903 179.217 177.584 -0.449 0.000 1.185 56 A CA 2.066 53.797 52.037 -0.510 0.000 0.639 56 A CB -1.156 17.165 19.000 -1.132 0.000 0.820 56 A HN 1.188 nan 8.150 nan 0.000 0.451 57 H N -1.750 117.100 119.070 -0.368 0.000 2.489 57 H HA -0.116 4.439 4.556 -0.001 0.000 0.293 57 H C 1.719 177.038 175.328 -0.016 0.000 1.066 57 H CA 1.415 57.414 56.048 -0.082 0.000 1.305 57 H CB -0.598 29.218 29.762 0.090 0.000 1.386 57 H HN 0.434 nan 8.280 nan 0.000 0.551 58 c N 1.573 120.013 118.600 -0.266 0.000 2.472 58 c HA 0.058 4.627 4.570 -0.001 0.000 0.278 58 c C 1.429 175.498 174.090 -0.035 0.000 1.447 58 c CA 0.091 56.331 56.329 -0.149 0.000 1.773 58 c CB -0.824 41.579 42.510 -0.178 0.000 1.793 58 c HN 0.531 nan 8.230 nan 0.000 0.544 59 M N 0.960 120.540 119.600 -0.034 0.000 3.494 59 M HA 0.189 4.668 4.480 -0.001 0.000 0.213 59 M C 0.776 177.096 176.300 0.034 0.000 1.255 59 M CA 0.535 55.831 55.300 -0.007 0.000 1.360 59 M CB -0.552 32.035 32.600 -0.022 0.000 1.138 59 M HN 0.298 nan 8.290 nan 0.000 0.615 60 E N 0.698 120.938 120.200 0.066 0.000 4.646 60 E HA -0.164 4.186 4.350 -0.001 0.000 0.164 60 E C -0.515 176.108 176.600 0.039 0.000 0.971 60 E CA 1.770 58.207 56.400 0.062 0.000 2.508 60 E CB -0.828 28.912 29.700 0.066 0.000 1.645 60 E HN 0.689 nan 8.360 nan 0.000 0.567 61 S N -1.440 114.276 115.700 0.026 0.000 2.556 61 S HA 0.625 5.095 4.470 -0.001 0.000 0.271 61 S C 0.461 175.066 174.600 0.009 0.000 1.135 61 S CA -0.444 57.764 58.200 0.014 0.000 0.858 61 S CB 1.868 65.071 63.200 0.006 0.000 1.114 61 S HN 0.183 nan 8.310 nan 0.000 0.468 62 K N 0.771 121.173 120.400 0.004 0.000 2.057 62 K HA -0.004 4.315 4.320 -0.001 0.000 0.207 62 K C 0.005 176.601 176.600 -0.008 0.000 1.049 62 K CA 1.109 57.396 56.287 0.000 0.000 0.931 62 K CB -0.166 32.333 32.500 -0.002 0.000 0.714 62 K HN 0.487 nan 8.250 nan 0.000 0.440 63 K N 1.315 121.707 120.400 -0.012 0.000 2.575 63 K HA 0.316 4.636 4.320 -0.001 0.000 0.236 63 K C -1.034 175.553 176.600 -0.021 0.000 0.976 63 K CA -0.179 56.097 56.287 -0.020 0.000 0.985 63 K CB 1.374 33.860 32.500 -0.023 0.000 1.198 63 K HN -0.066 nan 8.250 nan 0.000 0.464 64 L N 2.616 123.826 121.223 -0.022 0.000 2.375 64 L HA 0.529 4.868 4.340 -0.001 0.000 0.268 64 L C -0.513 176.342 176.870 -0.025 0.000 1.058 64 L CA -1.263 53.565 54.840 -0.021 0.000 0.803 64 L CB 0.810 42.860 42.059 -0.015 0.000 1.212 64 L HN 0.349 nan 8.230 nan 0.000 0.451 65 L N 1.292 122.500 121.223 -0.025 0.000 2.334 65 L HA 0.577 4.917 4.340 -0.001 0.000 0.276 65 L C -0.569 176.292 176.870 -0.016 0.000 1.014 65 L CA -0.316 54.509 54.840 -0.024 0.000 0.815 65 L CB 2.002 44.046 42.059 -0.026 0.000 1.268 65 L HN 0.203 nan 8.230 nan 0.000 0.428 66 V N 4.311 124.220 119.914 -0.009 0.000 2.539 66 V HA 0.620 4.740 4.120 -0.001 0.000 0.292 66 V C -0.365 175.737 176.094 0.012 0.000 1.045 66 V CA -0.600 61.705 62.300 0.008 0.000 0.945 66 V CB 1.627 33.458 31.823 0.013 0.000 0.993 66 V HN 0.797 nan 8.190 nan 0.000 0.464 67 R N 4.329 124.842 120.500 0.021 0.000 2.539 67 R HA 0.546 4.885 4.340 -0.001 0.000 0.295 67 R C -1.709 174.621 176.300 0.051 0.000 1.138 67 R CA -0.358 55.754 56.100 0.020 0.000 0.936 67 R CB 0.787 31.076 30.300 -0.019 0.000 1.182 67 R HN 0.688 nan 8.270 nan 0.000 0.459 68 L N 3.660 124.920 121.223 0.061 0.000 2.357 68 L HA 0.588 4.927 4.340 -0.001 0.000 0.273 68 L C 1.177 178.104 176.870 0.094 0.000 1.080 68 L CA 0.124 55.017 54.840 0.087 0.000 0.803 68 L CB 1.645 43.752 42.059 0.080 0.000 1.174 68 L HN 1.028 nan 8.230 nan 0.000 0.443 69 G N 0.390 109.266 108.800 0.127 0.000 2.195 69 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.246 69 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.246 69 G C 0.324 175.372 174.900 0.246 0.000 0.984 69 G CA -0.409 44.800 45.100 0.181 0.000 0.633 69 G HN 0.556 nan 8.290 nan 0.000 0.525 70 E N -0.766 119.560 120.200 0.209 0.000 2.415 70 E HA 0.400 4.749 4.350 -0.001 0.000 0.262 70 E C 0.508 177.420 176.600 0.521 0.000 1.038 70 E CA 0.251 56.799 56.400 0.247 0.000 0.921 70 E CB 0.879 30.628 29.700 0.081 0.000 0.950 70 E HN 0.526 nan 8.360 nan 0.000 0.438 71 Y N 1.469 121.989 120.300 0.368 0.000 3.087 71 Y HA 0.113 4.662 4.550 -0.001 0.000 0.227 71 Y C -0.261 175.933 175.900 0.489 0.000 1.015 71 Y CA -0.166 58.180 58.100 0.409 0.000 1.399 71 Y CB 0.580 39.186 38.460 0.244 0.000 1.483 71 Y HN 0.406 nan 8.280 nan 0.000 0.420 72 D N 1.478 122.017 120.400 0.232 0.000 2.392 72 D HA 0.194 4.833 4.640 -0.001 0.000 0.228 72 D C 0.681 177.035 176.300 0.090 0.000 1.074 72 D CA -0.126 53.949 54.000 0.125 0.000 0.838 72 D CB 1.590 42.501 40.800 0.185 0.000 1.067 72 D HN 0.294 nan 8.370 nan 0.000 0.511 73 L N 4.050 125.282 121.223 0.014 0.000 2.261 73 L HA -0.049 4.290 4.340 -0.001 0.000 0.216 73 L C 2.236 179.062 176.870 -0.074 0.000 1.114 73 L CA 1.331 56.081 54.840 -0.150 0.000 0.777 73 L CB -0.432 41.473 42.059 -0.256 0.000 0.910 73 L HN 0.466 nan 8.230 nan 0.000 0.440 74 R N -1.117 119.404 120.500 0.036 0.000 2.100 74 R HA 0.032 4.372 4.340 -0.001 0.000 0.220 74 R C 0.885 177.214 176.300 0.049 0.000 1.091 74 R CA 0.111 56.231 56.100 0.034 0.000 0.986 74 R CB 0.180 30.553 30.300 0.121 0.000 0.888 74 R HN 0.161 nan 8.270 nan 0.000 0.444 75 R N 0.318 120.861 120.500 0.072 0.000 2.265 75 R HA 0.029 4.369 4.340 -0.001 0.000 0.319 75 R C -1.390 174.943 176.300 0.055 0.000 1.006 75 R CA -0.447 55.697 56.100 0.074 0.000 0.880 75 R CB 0.625 30.974 30.300 0.081 0.000 1.077 75 R HN -0.012 nan 8.270 nan 0.000 0.454 76 W N 4.759 126.002 121.300 -0.096 0.000 2.345 76 W HA 0.170 4.830 4.660 -0.001 0.000 0.308 76 W C -0.646 175.730 176.519 -0.238 0.000 1.273 76 W CA -0.001 57.253 57.345 -0.152 0.000 1.243 76 W CB 0.669 30.045 29.460 -0.139 0.000 1.260 76 W HN 0.631 nan 8.180 nan 0.000 0.509 77 E N 2.867 122.469 120.200 -0.996 0.000 2.303 77 E HA 0.258 4.608 4.350 -0.001 0.000 0.254 77 E C 0.737 176.074 176.600 -2.106 0.000 0.979 77 E CA -0.823 54.772 56.400 -1.341 0.000 0.843 77 E CB 1.324 30.120 29.700 -1.507 0.000 1.245 77 E HN 0.270 nan 8.360 nan 0.000 0.413 78 K N 0.343 119.723 120.400 -1.700 0.000 2.361 78 K HA 0.053 4.372 4.320 -0.001 0.000 0.194 78 K C 0.450 176.706 176.600 -0.573 0.000 1.032 78 K CA 0.115 55.812 56.287 -0.984 0.000 1.048 78 K CB 0.345 32.661 32.500 -0.307 0.000 0.842 78 K HN 0.561 nan 8.250 nan 0.000 0.526 79 W N 2.098 123.214 121.300 -0.308 0.000 3.314 79 W HA 0.361 5.020 4.660 -0.001 0.000 0.419 79 W C -0.479 175.918 176.519 -0.204 0.000 1.021 79 W CA -0.746 56.485 57.345 -0.191 0.000 1.935 79 W CB -0.478 28.894 29.460 -0.147 0.000 1.008 79 W HN -0.221 nan 8.180 nan 0.000 0.803 80 E N 1.663 121.643 120.200 -0.366 0.000 2.158 80 E HA 0.395 4.744 4.350 -0.001 0.000 0.271 80 E C -1.315 175.236 176.600 -0.081 0.000 0.911 80 E CA -1.215 55.028 56.400 -0.261 0.000 0.767 80 E CB 1.907 31.260 29.700 -0.578 0.000 1.120 80 E HN 0.170 nan 8.360 nan 0.000 0.405 81 L N 3.267 124.495 121.223 0.008 0.000 2.316 81 L HA 0.410 4.749 4.340 -0.001 0.000 0.280 81 L C -1.383 175.516 176.870 0.049 0.000 1.006 81 L CA -0.344 54.524 54.840 0.046 0.000 0.836 81 L CB 1.209 43.298 42.059 0.049 0.000 1.221 81 L HN 0.339 nan 8.230 nan 0.000 0.418 82 D N 5.577 126.016 120.400 0.065 0.000 2.295 82 D HA 0.514 5.154 4.640 -0.001 0.000 0.248 82 D C -0.467 175.846 176.300 0.022 0.000 1.154 82 D CA 0.247 54.273 54.000 0.044 0.000 0.857 82 D CB 1.166 41.998 40.800 0.053 0.000 1.117 82 D HN 0.459 nan 8.370 nan 0.000 0.468 83 L N 1.561 122.789 121.223 0.008 0.000 2.303 83 L HA 0.545 4.885 4.340 -0.001 0.000 0.266 83 L C -0.577 176.276 176.870 -0.029 0.000 1.011 83 L CA -1.054 53.778 54.840 -0.013 0.000 0.818 83 L CB 1.949 44.000 42.059 -0.013 0.000 1.326 83 L HN 0.344 nan 8.230 nan 0.000 0.435 84 D N 0.613 120.982 120.400 -0.051 0.000 2.505 84 D HA 0.444 5.083 4.640 -0.001 0.000 0.249 84 D C -0.888 175.358 176.300 -0.090 0.000 1.082 84 D CA -0.384 53.579 54.000 -0.061 0.000 0.839 84 D CB 1.392 42.157 40.800 -0.058 0.000 1.317 84 D HN 0.255 nan 8.370 nan 0.000 0.497 85 I N 4.382 124.899 120.570 -0.088 0.000 2.396 85 I HA 0.150 4.320 4.170 -0.001 0.000 0.289 85 I C 1.778 177.805 176.117 -0.149 0.000 1.056 85 I CA -0.370 60.859 61.300 -0.119 0.000 1.365 85 I CB 1.108 39.054 38.000 -0.090 0.000 1.407 85 I HN 0.467 nan 8.210 nan 0.000 0.509 86 K N 4.685 124.954 120.400 -0.218 0.000 1.973 86 K HA 0.012 4.331 4.320 -0.001 0.000 0.210 86 K C 0.217 176.703 176.600 -0.189 0.000 1.045 86 K CA 1.334 57.488 56.287 -0.221 0.000 0.937 86 K CB 0.278 32.574 32.500 -0.340 0.000 0.721 86 K HN 0.600 nan 8.250 nan 0.000 0.438 87 E N -0.151 119.918 120.200 -0.218 0.000 2.256 87 E HA 0.298 4.647 4.350 -0.001 0.000 0.267 87 E C -1.651 174.694 176.600 -0.424 0.000 0.892 87 E CA -0.715 55.477 56.400 -0.347 0.000 0.775 87 E CB 2.785 32.220 29.700 -0.441 0.000 1.207 87 E HN -0.109 nan 8.360 nan 0.000 0.420 88 V N 2.773 122.404 119.914 -0.472 0.000 2.667 88 V HA 0.427 4.546 4.120 -0.001 0.000 0.308 88 V C -1.001 174.810 176.094 -0.472 0.000 1.048 88 V CA -0.597 61.521 62.300 -0.303 0.000 0.928 88 V CB 1.039 32.784 31.823 -0.131 0.000 1.004 88 V HN 0.582 nan 8.190 nan 0.000 0.444 89 F N 3.202 123.194 119.950 0.069 0.000 2.660 89 F HA 0.371 4.897 4.527 -0.000 0.000 0.352 89 F C 0.143 176.069 175.800 0.211 0.000 1.257 89 F CA -0.630 57.418 58.000 0.079 0.000 1.200 89 F CB 1.589 40.489 39.000 -0.166 0.000 1.473 89 F HN 0.348 nan 8.300 nan 0.000 0.561 90 V N 1.657 121.746 119.914 0.292 0.000 2.740 90 V HA 0.143 4.262 4.120 -0.001 0.000 0.303 90 V C 0.620 176.911 176.094 0.328 0.000 1.054 90 V CA -0.236 62.213 62.300 0.247 0.000 1.106 90 V CB 0.544 32.430 31.823 0.106 0.000 0.957 90 V HN 0.666 nan 8.190 nan 0.000 0.486 91 H N 8.387 127.513 119.070 0.093 0.000 2.964 91 H HA 0.179 4.734 4.556 -0.001 0.000 0.328 91 H C -1.713 173.627 175.328 0.020 0.000 1.030 91 H CA -0.895 55.050 56.048 -0.172 0.000 1.445 91 H CB 1.741 31.178 29.762 -0.541 0.000 1.449 91 H HN 0.668 nan 8.280 nan 0.000 0.581 92 P HA -0.075 nan 4.420 nan 0.000 0.231 92 P C -0.049 177.346 177.300 0.158 0.000 1.158 92 P CA 1.050 64.182 63.100 0.053 0.000 0.763 92 P CB 0.207 31.925 31.700 0.030 0.000 0.805 93 N N -1.585 117.341 118.700 0.376 0.000 2.273 93 N HA 0.039 4.778 4.740 -0.001 0.000 0.231 93 N C -0.145 175.491 175.510 0.210 0.000 1.134 93 N CA -0.591 52.614 53.050 0.258 0.000 0.856 93 N CB -0.125 38.487 38.487 0.209 0.000 1.068 93 N HN 0.093 nan 8.380 nan 0.000 0.510 94 Y N 2.061 122.439 120.300 0.129 0.000 2.411 94 Y HA 0.183 4.732 4.550 -0.001 0.000 0.333 94 Y C 0.046 175.967 175.900 0.036 0.000 1.186 94 Y CA -0.556 57.573 58.100 0.049 0.000 1.381 94 Y CB 0.831 39.327 38.460 0.061 0.000 1.273 94 Y HN -0.168 nan 8.280 nan 0.000 0.546 95 S N 6.369 121.577 115.700 -0.819 0.000 2.707 95 S HA 0.240 4.709 4.470 -0.001 0.000 0.312 95 S C 0.532 174.590 174.600 -0.902 0.000 1.116 95 S CA -0.870 56.934 58.200 -0.661 0.000 1.078 95 S CB 0.942 63.968 63.200 -0.290 0.000 0.997 95 S HN 0.960 nan 8.310 nan 0.000 0.477 96 K N 2.988 122.916 120.400 -0.788 0.000 2.211 96 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 96 K C 1.635 178.085 176.600 -0.250 0.000 1.050 96 K CA 1.805 57.830 56.287 -0.436 0.000 0.945 96 K CB -0.183 32.204 32.500 -0.187 0.000 0.732 96 K HN 0.734 nan 8.250 nan 0.000 0.451 97 S N -0.459 115.098 115.700 -0.238 0.000 2.395 97 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 97 S C 1.766 176.236 174.600 -0.216 0.000 1.027 97 S CA 1.340 59.429 58.200 -0.184 0.000 0.965 97 S CB -0.105 63.007 63.200 -0.146 0.000 0.812 97 S HN 0.468 nan 8.310 nan 0.000 0.482 98 T N -2.564 111.846 114.554 -0.239 0.000 3.040 98 T HA 0.253 4.602 4.350 -0.001 0.000 0.266 98 T C 0.436 174.951 174.700 -0.309 0.000 1.005 98 T CA 0.382 62.318 62.100 -0.273 0.000 0.906 98 T CB -0.312 68.446 68.868 -0.184 0.000 1.082 98 T HN 0.212 nan 8.240 nan 0.000 0.531 99 T N 2.011 116.426 114.554 -0.231 0.000 3.996 99 T HA -0.163 4.186 4.350 -0.001 0.000 0.348 99 T C -0.191 174.569 174.700 0.098 0.000 0.757 99 T CA 1.144 63.236 62.100 -0.013 0.000 1.898 99 T CB -1.927 66.857 68.868 -0.141 0.000 1.861 99 T HN 0.682 nan 8.240 nan 0.000 0.821 100 D N 1.441 121.855 120.400 0.023 0.000 2.329 100 D HA 0.278 4.917 4.640 -0.001 0.000 0.246 100 D C 0.755 177.152 176.300 0.162 0.000 1.111 100 D CA -0.233 53.826 54.000 0.098 0.000 0.941 100 D CB 0.326 41.141 40.800 0.025 0.000 1.169 100 D HN 0.230 nan 8.370 nan 0.000 0.441 101 N N 2.139 120.919 118.700 0.133 0.000 2.688 101 N HA -0.229 4.511 4.740 -0.001 0.000 0.258 101 N C -0.997 174.533 175.510 0.034 0.000 1.016 101 N CA 0.408 53.459 53.050 0.002 0.000 0.747 101 N CB -0.667 37.705 38.487 -0.192 0.000 0.895 101 N HN 0.458 nan 8.380 nan 0.000 0.543 102 D N 1.317 121.780 120.400 0.104 0.000 2.551 102 D HA 0.369 5.008 4.640 -0.001 0.000 0.223 102 D C 0.031 176.256 176.300 -0.126 0.000 1.144 102 D CA 0.117 54.155 54.000 0.064 0.000 1.025 102 D CB -0.209 40.727 40.800 0.226 0.000 1.085 102 D HN 0.458 nan 8.370 nan 0.000 0.506 103 I N 0.874 121.294 120.570 -0.250 0.000 2.692 103 I HA 0.605 4.774 4.170 -0.001 0.000 0.293 103 I C -1.824 174.254 176.117 -0.065 0.000 1.200 103 I CA -0.651 60.515 61.300 -0.224 0.000 1.036 103 I CB 1.753 39.456 38.000 -0.495 0.000 1.258 103 I HN 0.208 nan 8.210 nan 0.000 0.421 104 A N 6.769 129.631 122.820 0.070 0.000 2.455 104 A HA 0.723 5.042 4.320 -0.001 0.000 0.300 104 A C -2.162 175.571 177.584 0.249 0.000 1.040 104 A CA -0.443 51.707 52.037 0.187 0.000 0.697 104 A CB 1.771 20.799 19.000 0.045 0.000 1.265 104 A HN 0.601 nan 8.150 nan 0.000 0.407 105 L N 3.276 124.698 121.223 0.332 0.000 2.298 105 L HA 0.647 4.986 4.340 -0.001 0.000 0.284 105 L C -1.167 175.907 176.870 0.341 0.000 1.013 105 L CA -0.304 54.707 54.840 0.284 0.000 0.824 105 L CB 0.940 43.031 42.059 0.053 0.000 1.221 105 L HN 0.599 nan 8.230 nan 0.000 0.418 106 L N 5.204 126.588 121.223 0.269 0.000 2.265 106 L HA 0.373 4.712 4.340 -0.001 0.000 0.288 106 L C -0.009 176.907 176.870 0.077 0.000 1.058 106 L CA -0.427 54.498 54.840 0.143 0.000 0.809 106 L CB 0.716 42.820 42.059 0.074 0.000 1.179 106 L HN 0.635 nan 8.230 nan 0.000 0.429 107 H N 4.552 123.455 119.070 -0.278 0.000 2.820 107 H HA 0.214 4.769 4.556 -0.001 0.000 0.278 107 H C -0.478 174.571 175.328 -0.464 0.000 1.142 107 H CA -1.303 54.276 56.048 -0.781 0.000 1.346 107 H CB 0.994 30.238 29.762 -0.863 0.000 1.438 107 H HN 0.367 nan 8.280 nan 0.000 0.473 108 L N 4.427 125.420 121.223 -0.383 0.000 2.525 108 L HA -0.073 4.267 4.340 -0.001 0.000 0.278 108 L C 1.468 178.092 176.870 -0.410 0.000 1.218 108 L CA 0.695 55.361 54.840 -0.289 0.000 0.878 108 L CB 0.404 42.368 42.059 -0.159 0.000 1.127 108 L HN 0.802 nan 8.230 nan 0.000 0.492 109 A N 3.722 126.373 122.820 -0.281 0.000 2.216 109 A HA -0.037 4.282 4.320 -0.001 0.000 0.214 109 A C 0.799 178.270 177.584 -0.190 0.000 1.160 109 A CA 0.787 52.670 52.037 -0.257 0.000 0.725 109 A CB -0.230 18.669 19.000 -0.167 0.000 0.784 109 A HN 0.738 nan 8.150 nan 0.000 0.472 110 Q N -0.289 119.420 119.800 -0.150 0.000 2.386 110 Q HA 0.307 4.646 4.340 -0.001 0.000 0.274 110 Q C -3.243 172.726 176.000 -0.052 0.000 1.011 110 Q CA -1.953 53.800 55.803 -0.083 0.000 0.867 110 Q CB 2.637 31.344 28.738 -0.052 0.000 1.409 110 Q HN 0.092 nan 8.270 nan 0.000 0.395 111 P HA 0.166 nan 4.420 nan 0.000 0.276 111 P C -0.874 176.439 177.300 0.020 0.000 1.253 111 P CA 0.044 63.158 63.100 0.022 0.000 0.766 111 P CB 0.864 32.594 31.700 0.050 0.000 0.845 112 A N 4.096 126.933 122.820 0.028 0.000 2.488 112 A HA 0.258 4.577 4.320 -0.001 0.000 0.249 112 A C 0.552 178.153 177.584 0.028 0.000 1.083 112 A CA 0.128 52.184 52.037 0.032 0.000 0.768 112 A CB -0.560 18.468 19.000 0.048 0.000 1.017 112 A HN 0.529 nan 8.150 nan 0.000 0.496 113 T N 4.314 118.886 114.554 0.029 0.000 2.769 113 T HA 0.319 4.668 4.350 -0.001 0.000 0.293 113 T C 0.153 174.869 174.700 0.026 0.000 0.931 113 T CA -0.129 61.987 62.100 0.026 0.000 1.139 113 T CB -0.161 68.724 68.868 0.028 0.000 0.881 113 T HN 0.350 nan 8.240 nan 0.000 0.532 114 L N 3.935 125.170 121.223 0.020 0.000 2.397 114 L HA 0.562 4.901 4.340 -0.001 0.000 0.271 114 L C 0.823 177.700 176.870 0.012 0.000 1.148 114 L CA 0.461 55.313 54.840 0.020 0.000 0.825 114 L CB 0.865 42.935 42.059 0.019 0.000 1.117 114 L HN 0.962 nan 8.230 nan 0.000 0.456 115 S N 1.067 116.768 115.700 0.002 0.000 2.800 115 S HA 0.320 4.789 4.470 -0.001 0.000 0.293 115 S C 0.268 174.841 174.600 -0.045 0.000 1.209 115 S CA -0.676 57.514 58.200 -0.017 0.000 0.884 115 S CB 0.778 63.969 63.200 -0.016 0.000 1.244 115 S HN 0.413 nan 8.310 nan 0.000 0.540 116 Q N 0.958 120.713 119.800 -0.075 0.000 2.297 116 Q HA -0.014 4.325 4.340 -0.001 0.000 0.208 116 Q C 1.783 177.692 176.000 -0.152 0.000 0.981 116 Q CA 2.131 57.868 55.803 -0.110 0.000 0.876 116 Q CB -1.127 27.528 28.738 -0.138 0.000 0.921 116 Q HN 0.977 nan 8.270 nan 0.000 0.446 117 T N -3.394 111.070 114.554 -0.149 0.000 3.044 117 T HA 0.397 4.746 4.350 -0.001 0.000 0.260 117 T C 0.579 175.212 174.700 -0.111 0.000 1.019 117 T CA -0.275 61.715 62.100 -0.184 0.000 0.921 117 T CB 0.200 68.897 68.868 -0.284 0.000 1.053 117 T HN 0.078 nan 8.240 nan 0.000 0.533 118 I N 2.767 123.304 120.570 -0.056 0.000 2.542 118 I HA 0.500 4.669 4.170 -0.001 0.000 0.278 118 I C -0.958 175.173 176.117 0.023 0.000 1.069 118 I CA -1.189 60.107 61.300 -0.006 0.000 1.100 118 I CB 1.993 40.012 38.000 0.031 0.000 1.204 118 I HN 0.153 nan 8.210 nan 0.000 0.470 119 V N 4.258 124.204 119.914 0.053 0.000 3.007 119 V HA 0.771 4.890 4.120 -0.001 0.000 0.311 119 V C -2.891 173.371 176.094 0.281 0.000 1.120 119 V CA -2.354 60.028 62.300 0.136 0.000 0.980 119 V CB 2.185 34.086 31.823 0.131 0.000 1.033 119 V HN 0.270 nan 8.190 nan 0.000 0.429 120 P HA 0.389 nan 4.420 nan 0.000 0.274 120 P C -0.331 177.125 177.300 0.259 0.000 1.246 120 P CA -0.301 62.963 63.100 0.274 0.000 0.795 120 P CB 0.580 32.383 31.700 0.172 0.000 1.006 121 I N 1.069 121.671 120.570 0.052 0.000 3.004 121 I HA 0.036 4.205 4.170 -0.001 0.000 0.287 121 I C -0.310 175.714 176.117 -0.156 0.000 1.144 121 I CA -0.309 60.751 61.300 -0.401 0.000 1.353 121 I CB 0.200 37.820 38.000 -0.633 0.000 1.417 121 I HN 0.362 nan 8.210 nan 0.000 0.602 122 C N 6.383 125.553 119.300 -0.216 0.000 2.365 122 C HA 0.495 4.954 4.460 -0.001 0.000 0.351 122 C C 0.107 175.187 174.990 0.150 0.000 1.240 122 C CA -0.953 58.039 59.018 -0.045 0.000 2.062 122 C CB 0.075 27.671 27.740 -0.239 0.000 2.387 122 C HN 0.513 nan 8.230 nan 0.000 0.537 123 L N 5.247 126.603 121.223 0.221 0.000 2.350 123 L HA 0.400 4.739 4.340 -0.001 0.000 0.275 123 L C -1.715 175.328 176.870 0.289 0.000 1.099 123 L CA -1.111 53.870 54.840 0.234 0.000 0.808 123 L CB 0.609 42.771 42.059 0.171 0.000 1.149 123 L HN 0.480 nan 8.230 nan 0.000 0.442 124 P HA 0.139 nan 4.420 nan 0.000 0.276 124 P C -0.864 176.394 177.300 -0.071 0.000 1.252 124 P CA -0.619 62.382 63.100 -0.165 0.000 0.802 124 P CB 0.759 32.283 31.700 -0.293 0.000 1.035 125 D N -0.241 120.073 120.400 -0.144 0.000 2.364 125 D HA -0.016 4.623 4.640 -0.001 0.000 0.236 125 D C 1.474 177.720 176.300 -0.091 0.000 1.221 125 D CA 0.364 54.307 54.000 -0.096 0.000 0.891 125 D CB 0.513 41.215 40.800 -0.164 0.000 1.190 125 D HN 0.191 nan 8.370 nan 0.000 0.449 126 S N 0.002 115.668 115.700 -0.056 0.000 2.359 126 S HA -0.063 4.407 4.470 -0.001 0.000 0.224 126 S C 1.250 175.788 174.600 -0.104 0.000 1.035 126 S CA 1.002 59.162 58.200 -0.067 0.000 1.018 126 S CB -0.351 62.820 63.200 -0.048 0.000 0.876 126 S HN 0.633 nan 8.310 nan 0.000 0.448 127 G N 0.339 109.072 108.800 -0.112 0.000 2.334 127 G HA2 0.400 4.359 3.960 -0.001 0.000 0.261 127 G HA3 0.400 4.359 3.960 -0.001 0.000 0.261 127 G C 0.349 175.132 174.900 -0.195 0.000 1.257 127 G CA -0.327 44.694 45.100 -0.131 0.000 0.935 127 G HN 0.430 nan 8.290 nan 0.000 0.480 128 R N 0.508 120.928 120.500 -0.132 0.000 2.553 128 R HA -0.192 4.147 4.340 -0.001 0.000 0.443 128 R C 2.056 178.287 176.300 -0.115 0.000 0.395 128 R CA 0.725 56.759 56.100 -0.110 0.000 1.402 128 R CB -1.807 28.432 30.300 -0.102 0.000 1.991 128 R HN 0.517 nan 8.270 nan 0.000 0.288 129 L N 0.654 121.760 121.223 -0.196 0.000 2.285 129 L HA -0.383 3.956 4.340 -0.001 0.000 0.224 129 L C 1.328 178.149 176.870 -0.081 0.000 1.096 129 L CA 2.231 56.994 54.840 -0.129 0.000 0.820 129 L CB -0.714 41.255 42.059 -0.150 0.000 0.899 129 L HN 0.322 nan 8.230 nan 0.000 0.448 130 N N -0.875 117.774 118.700 -0.084 0.000 2.398 130 N HA -0.012 4.727 4.740 -0.001 0.000 0.188 130 N C 0.638 176.115 175.510 -0.055 0.000 1.122 130 N CA 0.209 53.223 53.050 -0.060 0.000 0.866 130 N CB -0.128 38.325 38.487 -0.057 0.000 0.970 130 N HN 0.314 nan 8.380 nan 0.000 0.462 131 Q N 1.016 120.781 119.800 -0.058 0.000 2.332 131 Q HA 0.427 4.766 4.340 -0.001 0.000 0.263 131 Q C -0.441 175.534 176.000 -0.041 0.000 0.979 131 Q CA -0.323 55.452 55.803 -0.047 0.000 0.885 131 Q CB 0.674 29.384 28.738 -0.045 0.000 1.218 131 Q HN 0.318 nan 8.270 nan 0.000 0.405 132 A N 2.527 125.324 122.820 -0.037 0.000 2.540 132 A HA 0.449 4.769 4.320 -0.001 0.000 0.239 132 A C 1.165 178.731 177.584 -0.031 0.000 1.061 132 A CA 0.722 52.734 52.037 -0.041 0.000 0.758 132 A CB -0.551 18.426 19.000 -0.038 0.000 0.991 132 A HN 1.300 nan 8.150 nan 0.000 0.502 133 G N 0.438 109.219 108.800 -0.032 0.000 2.284 133 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.216 133 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.216 133 G C 0.466 175.360 174.900 -0.009 0.000 1.009 133 G CA 0.463 45.554 45.100 -0.015 0.000 0.625 133 G HN 1.306 nan 8.290 nan 0.000 0.501 134 Q N 1.694 121.485 119.800 -0.016 0.000 2.274 134 Q HA 0.510 4.849 4.340 -0.001 0.000 0.280 134 Q C 0.040 176.040 176.000 0.001 0.000 1.047 134 Q CA 0.275 56.076 55.803 -0.005 0.000 0.907 134 Q CB 0.718 29.445 28.738 -0.017 0.000 1.171 134 Q HN 0.432 nan 8.270 nan 0.000 0.381 135 E N 2.310 122.523 120.200 0.021 0.000 2.259 135 E HA 0.303 4.652 4.350 -0.001 0.000 0.281 135 E C -0.887 175.750 176.600 0.062 0.000 1.037 135 E CA -0.024 56.399 56.400 0.038 0.000 0.854 135 E CB 0.591 30.323 29.700 0.053 0.000 1.051 135 E HN 0.735 nan 8.360 nan 0.000 0.409 136 T N 1.323 115.909 114.554 0.054 0.000 2.942 136 T HA 0.598 4.948 4.350 -0.001 0.000 0.289 136 T C -0.781 173.993 174.700 0.124 0.000 1.044 136 T CA -0.983 61.168 62.100 0.085 0.000 1.023 136 T CB 0.877 69.738 68.868 -0.011 0.000 1.123 136 T HN 0.219 nan 8.240 nan 0.000 0.512 137 L N 2.243 123.575 121.223 0.182 0.000 2.287 137 L HA 0.623 4.962 4.340 -0.001 0.000 0.287 137 L C -0.655 176.293 176.870 0.131 0.000 1.022 137 L CA -0.536 54.410 54.840 0.177 0.000 0.814 137 L CB 1.600 43.752 42.059 0.156 0.000 1.217 137 L HN 0.696 nan 8.230 nan 0.000 0.420 138 V N 2.572 122.565 119.914 0.131 0.000 2.435 138 V HA 0.725 4.844 4.120 -0.001 0.000 0.290 138 V C 0.161 176.337 176.094 0.136 0.000 1.030 138 V CA -0.586 61.796 62.300 0.136 0.000 0.881 138 V CB 1.810 33.736 31.823 0.173 0.000 0.983 138 V HN 0.856 nan 8.190 nan 0.000 0.445 139 T N 0.934 115.550 114.554 0.105 0.000 2.924 139 T HA 0.971 5.321 4.350 -0.001 0.000 0.291 139 T C -0.052 174.625 174.700 -0.039 0.000 1.045 139 T CA -0.303 61.807 62.100 0.016 0.000 1.015 139 T CB 2.173 71.011 68.868 -0.050 0.000 1.103 139 T HN 1.326 nan 8.240 nan 0.000 0.496 140 G N -0.619 108.080 108.800 -0.169 0.000 2.349 140 G HA2 0.415 4.375 3.960 -0.001 0.000 0.294 140 G HA3 0.415 4.375 3.960 -0.001 0.000 0.294 140 G C -1.278 173.533 174.900 -0.149 0.000 1.380 140 G CA -0.793 44.239 45.100 -0.114 0.000 0.811 140 G HN 0.661 nan 8.290 nan 0.000 0.519 141 W N 0.445 121.787 121.300 0.069 0.000 2.714 141 W HA 0.332 4.991 4.660 -0.001 0.000 0.353 141 W C 1.199 177.746 176.519 0.047 0.000 0.999 141 W CA 0.046 57.433 57.345 0.070 0.000 1.629 141 W CB 0.959 30.442 29.460 0.038 0.000 1.106 141 W HN 0.863 nan 8.180 nan 0.000 0.545 142 G N 0.458 109.408 108.800 0.251 0.000 2.647 142 G HA2 0.042 4.002 3.960 -0.001 0.000 0.271 142 G HA3 0.042 4.002 3.960 -0.001 0.000 0.271 142 G C -0.835 174.128 174.900 0.105 0.000 1.300 142 G CA -0.243 44.928 45.100 0.117 0.000 0.997 142 G HN -0.039 nan 8.290 nan 0.000 0.533 143 Y N -0.013 120.387 120.300 0.167 0.000 2.683 143 Y HA 0.119 4.668 4.550 -0.001 0.000 0.340 143 Y C 1.519 177.554 175.900 0.225 0.000 1.245 143 Y CA 0.762 58.941 58.100 0.132 0.000 1.485 143 Y CB 0.264 38.778 38.460 0.090 0.000 1.328 143 Y HN 0.451 nan 8.280 nan 0.000 0.603 144 H N -0.790 118.400 119.070 0.201 0.000 2.889 144 H HA 0.313 4.868 4.556 -0.001 0.000 0.279 144 H C -0.161 175.226 175.328 0.098 0.000 1.553 144 H CA -1.183 54.923 56.048 0.097 0.000 1.593 144 H CB 0.896 30.677 29.762 0.032 0.000 1.718 144 H HN 0.505 nan 8.280 nan 0.000 0.901 145 S N 0.304 116.130 115.700 0.209 0.000 2.593 145 S HA 0.021 4.490 4.470 -0.001 0.000 0.269 145 S C -0.259 174.406 174.600 0.108 0.000 1.334 145 S CA -0.829 57.440 58.200 0.115 0.000 1.015 145 S CB 0.236 63.476 63.200 0.066 0.000 0.912 145 S HN 0.552 nan 8.310 nan 0.000 0.541 146 S N 3.780 119.523 115.700 0.070 0.000 2.498 146 S HA 0.394 4.863 4.470 -0.001 0.000 0.314 146 S C -0.379 174.247 174.600 0.043 0.000 1.141 146 S CA -0.543 57.689 58.200 0.054 0.000 1.087 146 S CB -0.278 62.940 63.200 0.031 0.000 1.178 146 S HN 0.480 nan 8.310 nan 0.000 0.533 147 R N 2.008 122.536 120.500 0.046 0.000 2.713 147 R HA 0.267 4.607 4.340 -0.001 0.000 0.282 147 R C -1.150 175.166 176.300 0.028 0.000 1.472 147 R CA -0.590 55.531 56.100 0.034 0.000 1.060 147 R CB 0.217 30.538 30.300 0.035 0.000 1.237 147 R HN 0.321 nan 8.270 nan 0.000 0.484 148 E N 2.908 123.121 120.200 0.022 0.000 3.024 148 E HA -0.170 4.180 4.350 -0.001 0.000 0.224 148 E C 1.097 177.707 176.600 0.015 0.000 1.135 148 E CA 0.346 56.757 56.400 0.018 0.000 0.934 148 E CB -0.153 29.556 29.700 0.015 0.000 0.977 148 E HN 0.360 nan 8.360 nan 0.000 0.537 149 R N 3.176 123.684 120.500 0.013 0.000 2.126 149 R HA -0.134 4.205 4.340 -0.001 0.000 0.224 149 R C 0.054 176.371 176.300 0.028 0.000 1.128 149 R CA 1.936 58.050 56.100 0.023 0.000 0.895 149 R CB 0.118 30.435 30.300 0.029 0.000 0.817 149 R HN 0.406 nan 8.270 nan 0.000 0.435 150 N N -0.647 118.074 118.700 0.035 0.000 2.595 150 N HA 0.107 4.847 4.740 -0.001 0.000 0.291 150 N C -1.590 173.947 175.510 0.046 0.000 1.706 150 N CA -0.278 52.801 53.050 0.048 0.000 0.867 150 N CB 1.099 39.625 38.487 0.066 0.000 1.414 150 N HN 0.211 nan 8.380 nan 0.000 0.492 151 R N -0.547 119.960 120.500 0.011 0.000 2.439 151 R HA 0.659 4.998 4.340 -0.001 0.000 0.310 151 R C -0.075 176.173 176.300 -0.088 0.000 0.955 151 R CA -0.661 55.434 56.100 -0.009 0.000 0.853 151 R CB 1.739 32.044 30.300 0.008 0.000 1.171 151 R HN 0.015 nan 8.270 nan 0.000 0.449 152 T N 0.973 115.428 114.554 -0.165 0.000 3.426 152 T HA 0.096 4.445 4.350 -0.001 0.000 0.276 152 T C -0.888 173.465 174.700 -0.578 0.000 0.846 152 T CA -0.186 61.679 62.100 -0.391 0.000 0.870 152 T CB -0.156 68.366 68.868 -0.577 0.000 1.198 152 T HN 0.410 nan 8.240 nan 0.000 0.681 153 F N 2.562 122.547 119.950 0.058 0.000 2.893 153 F HA 0.696 5.222 4.527 -0.001 0.000 0.340 153 F C 0.105 175.999 175.800 0.156 0.000 1.300 153 F CA -0.769 57.291 58.000 0.099 0.000 1.227 153 F CB 0.891 39.895 39.000 0.006 0.000 1.044 153 F HN -0.027 nan 8.300 nan 0.000 0.512 154 V N 1.796 121.793 119.914 0.138 0.000 2.644 154 V HA 0.237 4.357 4.120 -0.001 0.000 0.295 154 V C 0.102 176.100 176.094 -0.160 0.000 1.053 154 V CA -1.045 61.191 62.300 -0.107 0.000 0.987 154 V CB 1.984 33.625 31.823 -0.304 0.000 1.006 154 V HN 0.265 nan 8.190 nan 0.000 0.472 155 L N 5.494 126.422 121.223 -0.492 0.000 2.584 155 L HA 0.146 4.485 4.340 -0.001 0.000 0.272 155 L C 0.053 176.689 176.870 -0.389 0.000 1.195 155 L CA 0.808 55.134 54.840 -0.856 0.000 0.920 155 L CB -0.252 41.243 42.059 -0.940 0.000 1.173 155 L HN 0.661 nan 8.230 nan 0.000 0.489 156 N N 3.916 122.422 118.700 -0.323 0.000 2.466 156 N HA 0.618 5.357 4.740 -0.001 0.000 0.294 156 N C -0.926 174.529 175.510 -0.092 0.000 1.129 156 N CA -0.215 52.719 53.050 -0.193 0.000 0.931 156 N CB 1.170 39.504 38.487 -0.256 0.000 1.193 156 N HN 0.466 nan 8.380 nan 0.000 0.500 157 F N -0.568 119.296 119.950 -0.143 0.000 2.598 157 F HA 0.831 5.357 4.527 -0.001 0.000 0.327 157 F C -0.564 175.198 175.800 -0.062 0.000 1.057 157 F CA -1.364 56.579 58.000 -0.094 0.000 0.957 157 F CB 0.613 39.564 39.000 -0.082 0.000 1.278 157 F HN 0.326 nan 8.300 nan 0.000 0.484 158 I N -0.472 120.061 120.570 -0.063 0.000 2.769 158 I HA 0.601 4.770 4.170 -0.001 0.000 0.298 158 I C -1.247 174.932 176.117 0.103 0.000 1.128 158 I CA -1.132 60.106 61.300 -0.103 0.000 1.031 158 I CB 2.327 40.303 38.000 -0.040 0.000 1.235 158 I HN 0.749 nan 8.210 nan 0.000 0.423 159 K N 6.164 126.627 120.400 0.105 0.000 2.450 159 K HA 0.773 5.092 4.320 -0.001 0.000 0.257 159 K C -1.435 175.220 176.600 0.090 0.000 0.953 159 K CA -0.570 55.816 56.287 0.165 0.000 0.844 159 K CB 1.478 34.114 32.500 0.226 0.000 1.103 159 K HN 0.827 nan 8.250 nan 0.000 0.429 160 I N 0.862 121.471 120.570 0.064 0.000 2.769 160 I HA 0.624 4.794 4.170 -0.001 0.000 0.298 160 I C -2.836 173.282 176.117 0.002 0.000 1.128 160 I CA -2.881 58.438 61.300 0.032 0.000 1.031 160 I CB 2.479 40.494 38.000 0.025 0.000 1.235 160 I HN 0.378 nan 8.210 nan 0.000 0.423 161 P HA 0.197 nan 4.420 nan 0.000 0.285 161 P C -0.263 177.000 177.300 -0.063 0.000 1.259 161 P CA -0.242 62.847 63.100 -0.018 0.000 0.794 161 P CB 1.707 33.406 31.700 -0.001 0.000 0.940 162 V N 3.984 123.852 119.914 -0.078 0.000 2.763 162 V HA 0.021 4.141 4.120 -0.001 0.000 0.306 162 V C 0.975 176.997 176.094 -0.120 0.000 1.059 162 V CA 0.380 62.616 62.300 -0.107 0.000 1.138 162 V CB 1.098 32.871 31.823 -0.084 0.000 0.940 162 V HN 0.349 nan 8.190 nan 0.000 0.489 163 V N 6.647 126.452 119.914 -0.181 0.000 2.815 163 V HA 0.554 4.673 4.120 -0.001 0.000 0.314 163 V C -2.173 173.802 176.094 -0.198 0.000 1.064 163 V CA -2.047 60.096 62.300 -0.263 0.000 0.952 163 V CB 2.580 34.057 31.823 -0.577 0.000 1.020 163 V HN 0.848 nan 8.190 nan 0.000 0.439 164 P HA 0.207 nan 4.420 nan 0.000 0.271 164 P C 0.193 177.469 177.300 -0.041 0.000 1.218 164 P CA 0.155 63.217 63.100 -0.063 0.000 0.780 164 P CB 0.512 32.193 31.700 -0.031 0.000 0.901 165 H N 2.598 121.626 119.070 -0.070 0.000 2.293 165 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 165 H C 1.382 176.700 175.328 -0.017 0.000 1.082 165 H CA 2.151 58.172 56.048 -0.045 0.000 1.308 165 H CB -0.029 29.719 29.762 -0.023 0.000 1.375 165 H HN 0.292 nan 8.280 nan 0.000 0.495 166 N N 0.686 119.480 118.700 0.156 0.000 2.223 166 N HA -0.135 4.605 4.740 -0.001 0.000 0.185 166 N C 1.704 177.226 175.510 0.021 0.000 1.016 166 N CA 1.001 54.106 53.050 0.092 0.000 0.863 166 N CB -0.198 38.355 38.487 0.111 0.000 0.983 166 N HN 0.496 nan 8.380 nan 0.000 0.429 167 E N 0.669 120.876 120.200 0.012 0.000 2.058 167 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 167 E C 2.079 178.721 176.600 0.069 0.000 0.997 167 E CA 0.488 56.913 56.400 0.041 0.000 0.801 167 E CB -0.702 29.000 29.700 0.003 0.000 0.746 167 E HN 0.318 nan 8.360 nan 0.000 0.450 168 c N 0.886 119.452 118.600 -0.058 0.000 2.436 168 c HA -0.138 4.431 4.570 -0.001 0.000 0.277 168 c C 2.993 177.087 174.090 0.007 0.000 1.241 168 c CA 1.554 57.871 56.329 -0.020 0.000 1.721 168 c CB -1.050 41.351 42.510 -0.181 0.000 2.043 168 c HN 0.400 nan 8.230 nan 0.000 0.472 169 S N 0.437 116.075 115.700 -0.103 0.000 2.402 169 S HA -0.225 4.244 4.470 -0.001 0.000 0.233 169 S C 1.541 176.165 174.600 0.039 0.000 1.030 169 S CA 1.859 60.035 58.200 -0.039 0.000 1.003 169 S CB -0.547 62.613 63.200 -0.068 0.000 0.813 169 S HN 0.745 nan 8.310 nan 0.000 0.477 170 E N 0.454 120.687 120.200 0.055 0.000 2.150 170 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 170 E C 2.058 178.708 176.600 0.084 0.000 0.985 170 E CA 1.352 57.793 56.400 0.068 0.000 0.814 170 E CB -0.097 29.647 29.700 0.072 0.000 0.752 170 E HN 0.609 nan 8.360 nan 0.000 0.466 171 V N -2.118 117.864 119.914 0.114 0.000 3.644 171 V HA 0.172 4.291 4.120 -0.001 0.000 0.267 171 V C 0.574 176.742 176.094 0.124 0.000 1.277 171 V CA -0.187 62.181 62.300 0.114 0.000 1.096 171 V CB 0.188 32.068 31.823 0.095 0.000 0.828 171 V HN -0.012 nan 8.190 nan 0.000 0.446 172 M N 0.517 120.197 119.600 0.133 0.000 2.264 172 M HA 0.449 4.929 4.480 -0.001 0.000 0.352 172 M C 1.411 177.803 176.300 0.154 0.000 1.173 172 M CA 0.049 55.450 55.300 0.167 0.000 1.075 172 M CB 0.791 33.528 32.600 0.229 0.000 1.621 172 M HN 0.197 nan 8.290 nan 0.000 0.457 173 S N 2.054 117.843 115.700 0.148 0.000 2.353 173 S HA -0.062 4.407 4.470 -0.001 0.000 0.222 173 S C 0.912 175.564 174.600 0.088 0.000 1.035 173 S CA 1.150 59.411 58.200 0.102 0.000 1.025 173 S CB 0.050 63.300 63.200 0.083 0.000 0.902 173 S HN 0.685 nan 8.310 nan 0.000 0.440 174 N N 0.702 119.467 118.700 0.109 0.000 2.381 174 N HA 0.197 4.936 4.740 -0.001 0.000 0.254 174 N C -0.472 175.111 175.510 0.121 0.000 1.264 174 N CA 0.248 53.304 53.050 0.010 0.000 0.942 174 N CB 0.259 38.585 38.487 -0.268 0.000 1.190 174 N HN 0.295 nan 8.380 nan 0.000 0.495 175 M N 0.838 120.459 119.600 0.034 0.000 2.146 175 M HA 0.223 4.702 4.480 -0.001 0.000 0.357 175 M C -0.426 176.023 176.300 0.248 0.000 1.261 175 M CA -0.483 54.881 55.300 0.106 0.000 1.106 175 M CB 0.964 33.590 32.600 0.044 0.000 1.612 175 M HN 0.001 nan 8.290 nan 0.000 0.470 176 V N 3.295 123.349 119.914 0.233 0.000 2.304 176 V HA 0.231 4.350 4.120 -0.001 0.000 0.269 176 V C 0.464 176.706 176.094 0.246 0.000 1.036 176 V CA -0.480 61.972 62.300 0.254 0.000 0.840 176 V CB 0.543 32.363 31.823 -0.006 0.000 1.036 176 V HN 1.047 nan 8.190 nan 0.000 0.466 177 S N 3.798 119.666 115.700 0.280 0.000 2.652 177 S HA 0.299 4.768 4.470 -0.001 0.000 0.267 177 S C 0.762 175.523 174.600 0.269 0.000 1.201 177 S CA -0.445 57.904 58.200 0.248 0.000 0.996 177 S CB 0.892 64.188 63.200 0.161 0.000 1.054 177 S HN 0.593 nan 8.310 nan 0.000 0.561 178 E N 0.724 120.995 120.200 0.118 0.000 2.502 178 E HA 0.084 4.433 4.350 -0.001 0.000 0.194 178 E C 0.151 176.767 176.600 0.026 0.000 1.062 178 E CA 0.081 56.490 56.400 0.016 0.000 0.867 178 E CB -0.409 29.237 29.700 -0.090 0.000 0.888 178 E HN 0.523 nan 8.360 nan 0.000 0.510 179 N N 0.102 118.850 118.700 0.080 0.000 2.276 179 N HA 0.131 4.870 4.740 -0.001 0.000 0.212 179 N C 0.220 175.835 175.510 0.175 0.000 1.127 179 N CA 0.241 53.349 53.050 0.096 0.000 0.834 179 N CB 0.662 39.224 38.487 0.125 0.000 1.014 179 N HN 0.154 nan 8.380 nan 0.000 0.491 180 M N 0.510 120.215 119.600 0.174 0.000 2.593 180 M HA 0.436 4.915 4.480 -0.001 0.000 0.290 180 M C -1.642 174.744 176.300 0.144 0.000 1.244 180 M CA -0.890 54.517 55.300 0.178 0.000 0.857 180 M CB 3.050 35.781 32.600 0.219 0.000 1.738 180 M HN -0.202 nan 8.290 nan 0.000 0.461 181 L N 1.679 122.963 121.223 0.102 0.000 2.580 181 L HA 0.553 4.892 4.340 -0.001 0.000 0.266 181 L C -1.606 175.305 176.870 0.068 0.000 0.955 181 L CA -0.133 54.752 54.840 0.077 0.000 0.886 181 L CB 1.370 43.479 42.059 0.084 0.000 1.263 181 L HN 0.847 nan 8.230 nan 0.000 0.406 182 c N 3.288 121.881 118.600 -0.013 0.000 2.364 182 c HA 1.009 5.578 4.570 -0.001 0.000 0.356 182 c C 0.457 174.504 174.090 -0.073 0.000 1.201 182 c CA -0.319 56.000 56.329 -0.017 0.000 2.227 182 c CB 0.695 43.111 42.510 -0.155 0.000 2.387 182 c HN 1.023 nan 8.230 nan 0.000 0.546 183 A N 1.677 124.507 122.820 0.017 0.000 2.520 183 A HA 0.825 5.145 4.320 -0.001 0.000 0.298 183 A C -1.157 176.492 177.584 0.108 0.000 1.051 183 A CA -0.427 51.572 52.037 -0.063 0.000 0.690 183 A CB 0.616 19.477 19.000 -0.233 0.000 1.281 183 A HN 0.752 nan 8.150 nan 0.000 0.402 184 I N 1.692 122.360 120.570 0.164 0.000 2.353 184 I HA 0.239 4.409 4.170 -0.001 0.000 0.293 184 I C 0.366 176.525 176.117 0.071 0.000 0.992 184 I CA -0.295 61.085 61.300 0.134 0.000 1.268 184 I CB 1.600 39.644 38.000 0.072 0.000 1.387 184 I HN 0.594 nan 8.210 nan 0.000 0.478 185 L N 5.560 126.815 121.223 0.053 0.000 2.858 185 L HA 0.065 4.404 4.340 -0.001 0.000 0.243 185 L C -0.391 176.457 176.870 -0.037 0.000 1.416 185 L CA 0.351 55.155 54.840 -0.059 0.000 1.182 185 L CB -1.438 40.579 42.059 -0.070 0.000 1.564 185 L HN 0.767 nan 8.230 nan 0.000 0.436 186 D N -0.591 119.800 120.400 -0.016 0.000 10.684 186 D HA -0.179 4.461 4.640 -0.001 0.000 0.325 186 D C 0.765 177.053 176.300 -0.019 0.000 3.125 186 D CA 0.208 54.202 54.000 -0.010 0.000 2.753 186 D CB 0.556 41.359 40.800 0.006 0.000 1.213 186 D HN 0.235 nan 8.370 nan 0.000 0.939 187 R N 1.630 122.119 120.500 -0.018 0.000 2.307 187 R HA -0.011 4.329 4.340 -0.001 0.000 0.199 187 R C 0.411 176.703 176.300 -0.012 0.000 1.000 187 R CA 0.323 56.411 56.100 -0.020 0.000 1.023 187 R CB -0.120 30.170 30.300 -0.017 0.000 0.908 187 R HN 0.488 nan 8.270 nan 0.000 0.473 188 Q N 1.438 121.234 119.800 -0.008 0.000 2.271 188 Q HA 0.011 4.350 4.340 -0.001 0.000 0.273 188 Q C -0.707 175.313 176.000 0.033 0.000 1.051 188 Q CA 0.702 56.503 55.803 -0.003 0.000 0.901 188 Q CB 0.625 29.359 28.738 -0.007 0.000 1.174 188 Q HN -0.026 nan 8.270 nan 0.000 0.385 189 D N 0.196 120.622 120.400 0.043 0.000 2.653 189 D HA 0.476 5.115 4.640 -0.001 0.000 0.258 189 D C -1.418 174.936 176.300 0.090 0.000 1.252 189 D CA -0.435 53.615 54.000 0.084 0.000 0.777 189 D CB 1.211 42.042 40.800 0.051 0.000 1.339 189 D HN 0.464 nan 8.370 nan 0.000 0.422 190 A N 0.050 122.937 122.820 0.112 0.000 2.267 190 A HA 0.688 5.008 4.320 -0.001 0.000 0.271 190 A C 0.150 177.789 177.584 0.091 0.000 1.131 190 A CA -0.040 52.056 52.037 0.099 0.000 0.818 190 A CB 0.509 19.545 19.000 0.061 0.000 1.118 190 A HN 0.676 nan 8.150 nan 0.000 0.501 191 c N -1.911 116.764 118.600 0.126 0.000 3.272 191 c HA 0.479 5.049 4.570 -0.001 0.000 0.363 191 c C -1.175 173.035 174.090 0.200 0.000 1.514 191 c CA -0.700 55.721 56.329 0.153 0.000 1.185 191 c CB 0.524 43.145 42.510 0.185 0.000 1.716 191 c HN 0.921 nan 8.230 nan 0.000 0.440 192 E N 0.692 121.033 120.200 0.234 0.000 2.765 192 E HA 0.316 4.665 4.350 -0.001 0.000 0.256 192 E C 1.027 177.831 176.600 0.340 0.000 0.935 192 E CA 1.656 58.233 56.400 0.294 0.000 0.954 192 E CB -0.272 29.635 29.700 0.346 0.000 0.908 192 E HN 1.534 nan 8.360 nan 0.000 0.500 193 G N 3.671 112.621 108.800 0.249 0.000 2.176 193 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.232 193 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.232 193 G C 0.560 175.569 174.900 0.182 0.000 0.986 193 G CA 0.205 45.416 45.100 0.186 0.000 0.643 193 G HN 0.505 nan 8.290 nan 0.000 0.522 194 D N 0.681 121.191 120.400 0.184 0.000 2.366 194 D HA 0.181 4.820 4.640 -0.001 0.000 0.205 194 D C 1.339 177.723 176.300 0.140 0.000 1.022 194 D CA 0.612 54.713 54.000 0.168 0.000 0.868 194 D CB 0.180 41.072 40.800 0.153 0.000 0.953 194 D HN 0.345 nan 8.370 nan 0.000 0.514 195 S N -0.387 115.387 115.700 0.125 0.000 2.558 195 S HA 0.290 4.759 4.470 -0.001 0.000 0.291 195 S C 1.573 176.184 174.600 0.019 0.000 1.306 195 S CA 0.825 59.063 58.200 0.063 0.000 1.056 195 S CB 1.018 64.215 63.200 -0.006 0.000 0.836 195 S HN 0.475 nan 8.310 nan 0.000 0.504 196 G N 2.302 111.114 108.800 0.020 0.000 2.363 196 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.238 196 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.238 196 G C 0.514 175.482 174.900 0.113 0.000 1.062 196 G CA 0.021 45.147 45.100 0.044 0.000 0.629 196 G HN 1.210 nan 8.290 nan 0.000 0.514 197 G N 2.050 110.934 108.800 0.140 0.000 2.562 197 G HA2 0.439 4.398 3.960 -0.001 0.000 0.233 197 G HA3 0.439 4.398 3.960 -0.001 0.000 0.233 197 G C -1.519 173.490 174.900 0.182 0.000 1.266 197 G CA 0.382 45.584 45.100 0.170 0.000 0.852 197 G HN 0.492 nan 8.290 nan 0.000 0.581 198 P HA 0.157 nan 4.420 nan 0.000 0.278 198 P C -0.490 176.907 177.300 0.162 0.000 1.238 198 P CA -0.302 62.899 63.100 0.168 0.000 0.794 198 P CB 1.234 33.045 31.700 0.186 0.000 0.955 199 M N 3.900 123.577 119.600 0.129 0.000 2.044 199 M HA 0.292 4.771 4.480 -0.001 0.000 0.333 199 M C -0.717 175.627 176.300 0.074 0.000 1.004 199 M CA -0.825 54.515 55.300 0.067 0.000 0.954 199 M CB 0.956 33.541 32.600 -0.026 0.000 1.468 199 M HN 0.173 nan 8.290 nan 0.000 0.414 200 V N 2.080 122.068 119.914 0.124 0.000 3.166 200 V HA 1.101 5.220 4.120 -0.001 0.000 0.317 200 V C -0.776 175.522 176.094 0.340 0.000 1.136 200 V CA -0.650 61.773 62.300 0.206 0.000 1.035 200 V CB 1.610 33.557 31.823 0.206 0.000 1.110 200 V HN 0.930 nan 8.190 nan 0.000 0.450 201 A N 1.139 124.202 122.820 0.404 0.000 2.566 201 A HA 0.816 5.136 4.320 -0.001 0.000 0.297 201 A C -0.475 177.072 177.584 -0.061 0.000 1.059 201 A CA -0.047 52.120 52.037 0.217 0.000 0.691 201 A CB 1.443 20.512 19.000 0.115 0.000 1.282 201 A HN 1.969 nan 8.150 nan 0.000 0.401 202 S N 0.472 115.837 115.700 -0.559 0.000 2.489 202 S HA 0.794 5.264 4.470 -0.001 0.000 0.291 202 S C -0.843 173.675 174.600 -0.136 0.000 1.151 202 S CA -0.450 57.268 58.200 -0.803 0.000 1.082 202 S CB 1.192 63.480 63.200 -1.521 0.000 1.019 202 S HN 1.240 nan 8.310 nan 0.000 0.492 203 F N 2.902 122.791 119.950 -0.101 0.000 2.460 203 F HA 0.404 4.931 4.527 -0.001 0.000 0.341 203 F C -0.079 175.823 175.800 0.170 0.000 1.130 203 F CA -0.765 57.301 58.000 0.110 0.000 0.962 203 F CB 0.239 39.379 39.000 0.234 0.000 1.171 203 F HN 0.895 nan 8.300 nan 0.000 0.436 204 H N 3.650 122.453 119.070 -0.446 0.000 2.557 204 H HA -0.108 4.447 4.556 -0.001 0.000 0.319 204 H C 1.410 176.608 175.328 -0.216 0.000 1.102 204 H CA 0.910 56.747 56.048 -0.351 0.000 1.126 204 H CB -1.240 28.279 29.762 -0.404 0.000 1.498 204 H HN 1.126 nan 8.280 nan 0.000 0.411 205 G N -1.144 107.558 108.800 -0.163 0.000 2.184 205 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.264 205 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.264 205 G C 0.409 175.198 174.900 -0.185 0.000 0.975 205 G CA 0.607 45.602 45.100 -0.176 0.000 0.642 205 G HN 0.752 nan 8.290 nan 0.000 0.536 206 T N -0.133 114.288 114.554 -0.223 0.000 2.855 206 T HA 0.508 4.857 4.350 -0.001 0.000 0.281 206 T C -0.381 173.981 174.700 -0.563 0.000 1.007 206 T CA -0.399 61.521 62.100 -0.300 0.000 1.009 206 T CB 1.232 69.914 68.868 -0.310 0.000 0.983 206 T HN 0.297 nan 8.240 nan 0.000 0.455 207 W N 2.639 123.744 121.300 -0.325 0.000 2.358 207 W HA 0.550 5.209 4.660 -0.001 0.000 0.307 207 W C -0.610 175.553 176.519 -0.594 0.000 1.203 207 W CA -0.722 56.425 57.345 -0.330 0.000 1.279 207 W CB 0.204 29.489 29.460 -0.291 0.000 1.264 207 W HN 0.485 nan 8.180 nan 0.000 0.474 208 F N 3.273 123.241 119.950 0.030 0.000 2.458 208 F HA 0.404 4.930 4.527 -0.001 0.000 0.330 208 F C 0.016 175.789 175.800 -0.045 0.000 1.082 208 F CA -1.322 56.658 58.000 -0.034 0.000 0.995 208 F CB 0.928 39.903 39.000 -0.042 0.000 1.170 208 F HN -0.048 nan 8.300 nan 0.000 0.478 209 L N 2.819 124.124 121.223 0.135 0.000 2.361 209 L HA 0.310 4.649 4.340 -0.001 0.000 0.278 209 L C 0.057 176.978 176.870 0.085 0.000 1.113 209 L CA 0.430 55.307 54.840 0.061 0.000 0.849 209 L CB 0.744 42.824 42.059 0.034 0.000 1.155 209 L HN 0.615 nan 8.230 nan 0.000 0.452 210 V N 4.095 124.050 119.914 0.069 0.000 2.806 210 V HA 0.531 4.651 4.120 -0.001 0.000 0.239 210 V C 0.912 177.045 176.094 0.066 0.000 1.113 210 V CA 0.767 63.095 62.300 0.046 0.000 1.137 210 V CB 0.148 31.983 31.823 0.020 0.000 0.865 210 V HN 0.867 nan 8.190 nan 0.000 0.482 211 G N -0.553 108.295 108.800 0.081 0.000 2.788 211 G HA2 0.702 4.662 3.960 -0.001 0.000 0.293 211 G HA3 0.702 4.662 3.960 -0.001 0.000 0.293 211 G C -1.898 173.110 174.900 0.180 0.000 1.392 211 G CA -0.669 44.516 45.100 0.141 0.000 0.810 211 G HN 0.116 nan 8.290 nan 0.000 0.508 212 L N 0.081 121.433 121.223 0.214 0.000 2.362 212 L HA 0.513 4.852 4.340 -0.001 0.000 0.271 212 L C 0.075 177.083 176.870 0.230 0.000 1.002 212 L CA -1.265 53.696 54.840 0.201 0.000 0.818 212 L CB 2.225 44.359 42.059 0.124 0.000 1.298 212 L HN 0.233 nan 8.230 nan 0.000 0.420 213 V N 1.585 121.617 119.914 0.196 0.000 2.509 213 V HA -0.059 4.060 4.120 -0.001 0.000 0.297 213 V C 0.887 176.978 176.094 -0.005 0.000 1.014 213 V CA 0.932 63.238 62.300 0.009 0.000 1.127 213 V CB 0.842 32.699 31.823 0.056 0.000 0.925 213 V HN 1.002 nan 8.190 nan 0.000 0.480 214 S N 5.257 120.892 115.700 -0.109 0.000 3.066 214 S HA 0.337 4.806 4.470 -0.001 0.000 0.235 214 S C 0.017 174.830 174.600 0.355 0.000 0.995 214 S CA 0.066 58.366 58.200 0.167 0.000 0.835 214 S CB 0.493 63.829 63.200 0.228 0.000 0.814 214 S HN 0.871 nan 8.310 nan 0.000 0.594 215 W N -0.529 120.739 121.300 -0.053 0.000 2.895 215 W HA 0.628 5.287 4.660 -0.002 0.000 0.377 215 W C -0.289 176.188 176.519 -0.071 0.000 1.191 215 W CA -0.484 56.833 57.345 -0.047 0.000 1.179 215 W CB 0.228 29.667 29.460 -0.036 0.000 1.469 215 W HN 0.489 nan 8.180 nan 0.000 0.577 216 G N 0.020 109.017 108.800 0.328 0.000 2.490 216 G HA2 0.502 4.462 3.960 -0.001 0.000 0.308 216 G HA3 0.502 4.462 3.960 -0.001 0.000 0.308 216 G C -1.917 173.136 174.900 0.255 0.000 1.286 216 G CA -0.800 44.406 45.100 0.176 0.000 0.825 216 G HN 0.524 nan 8.290 nan 0.000 0.479 220 c N 0.314 118.920 118.600 0.011 0.000 3.364 220 c HA 0.633 5.202 4.570 -0.001 0.000 0.298 220 c C -0.562 173.532 174.090 0.007 0.000 2.497 220 c CA -0.272 56.071 56.329 0.024 0.000 1.389 220 c CB -1.829 40.711 42.510 0.051 0.000 2.592 220 c HN 0.577 nan 8.230 nan 0.000 0.509 221 L N -0.168 120.991 121.223 -0.106 0.000 2.731 221 L HA 0.241 4.581 4.340 -0.001 0.000 0.256 221 L C 0.321 177.061 176.870 -0.215 0.000 0.947 221 L CA -0.496 54.232 54.840 -0.186 0.000 0.914 221 L CB 1.388 43.233 42.059 -0.357 0.000 1.470 221 L HN 0.012 nan 8.230 nan 0.000 0.421 222 L N 0.498 121.643 121.223 -0.130 0.000 2.492 222 L HA -0.053 4.286 4.340 -0.001 0.000 0.223 222 L C 1.595 178.392 176.870 -0.121 0.000 1.132 222 L CA 0.934 55.722 54.840 -0.086 0.000 0.850 222 L CB -0.521 41.535 42.059 -0.005 0.000 0.966 222 L HN 0.781 nan 8.230 nan 0.000 0.454 223 H N -2.324 116.678 119.070 -0.114 0.000 2.755 223 H HA 0.262 4.817 4.556 -0.001 0.000 0.273 223 H C 0.449 175.632 175.328 -0.241 0.000 1.055 223 H CA -0.599 55.360 56.048 -0.147 0.000 1.191 223 H CB -0.019 29.692 29.762 -0.086 0.000 1.536 223 H HN 0.320 nan 8.280 nan 0.000 0.529 224 N N -0.697 117.656 118.700 -0.579 0.000 3.229 224 N HA 0.246 4.986 4.740 -0.001 0.000 0.315 224 N C -1.332 173.865 175.510 -0.522 0.000 1.520 224 N CA -0.900 51.865 53.050 -0.474 0.000 0.769 224 N CB 1.085 39.413 38.487 -0.265 0.000 1.766 224 N HN 0.087 nan 8.380 nan 0.000 0.618 225 Y N -1.820 118.433 120.300 -0.078 0.000 2.753 225 Y HA 0.760 5.309 4.550 -0.001 0.000 0.324 225 Y C 0.747 176.600 175.900 -0.078 0.000 1.147 225 Y CA -0.723 57.342 58.100 -0.057 0.000 1.173 225 Y CB 1.559 39.989 38.460 -0.050 0.000 1.361 225 Y HN 0.782 nan 8.280 nan 0.000 0.545 226 G N 0.075 108.975 108.800 0.167 0.000 2.452 226 G HA2 0.573 4.532 3.960 -0.001 0.000 0.324 226 G HA3 0.573 4.532 3.960 -0.001 0.000 0.324 226 G C -1.871 172.966 174.900 -0.106 0.000 1.214 226 G CA -0.658 44.441 45.100 -0.001 0.000 0.947 226 G HN 0.366 nan 8.290 nan 0.000 0.478 227 V N 1.467 121.049 119.914 -0.553 0.000 2.483 227 V HA 0.561 4.680 4.120 -0.001 0.000 0.295 227 V C -0.958 174.688 176.094 -0.747 0.000 1.035 227 V CA -0.730 61.152 62.300 -0.697 0.000 0.896 227 V CB 0.809 31.737 31.823 -1.491 0.000 0.986 227 V HN 0.656 nan 8.190 nan 0.000 0.447 228 Y N 0.599 120.775 120.300 -0.208 0.000 2.570 228 Y HA 0.549 5.098 4.550 -0.001 0.000 0.345 228 Y C 0.621 176.526 175.900 0.008 0.000 1.014 228 Y CA -0.833 57.235 58.100 -0.052 0.000 1.063 228 Y CB 2.143 40.589 38.460 -0.023 0.000 1.272 228 Y HN 0.510 nan 8.280 nan 0.000 0.477 229 T N 2.302 116.982 114.554 0.211 0.000 2.817 229 T HA 0.170 4.519 4.350 -0.001 0.000 0.293 229 T C -0.228 174.596 174.700 0.208 0.000 0.964 229 T CA -0.773 61.443 62.100 0.193 0.000 1.085 229 T CB 0.288 69.236 68.868 0.133 0.000 0.921 229 T HN 0.344 nan 8.240 nan 0.000 0.502 230 K N 4.144 124.680 120.400 0.227 0.000 2.183 230 K HA 0.220 4.540 4.320 -0.001 0.000 0.272 230 K C 1.010 177.751 176.600 0.236 0.000 1.113 230 K CA -0.296 56.094 56.287 0.171 0.000 0.949 230 K CB -0.006 32.556 32.500 0.103 0.000 1.365 230 K HN 0.370 nan 8.250 nan 0.000 0.420 231 V N 2.241 122.288 119.914 0.221 0.000 2.568 231 V HA -0.274 3.846 4.120 -0.001 0.000 0.253 231 V C 2.141 178.355 176.094 0.201 0.000 1.072 231 V CA 2.199 64.665 62.300 0.277 0.000 1.084 231 V CB -0.531 31.391 31.823 0.166 0.000 0.676 231 V HN 0.850 nan 8.190 nan 0.000 0.469 232 S N 0.299 116.041 115.700 0.069 0.000 2.474 232 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 232 S C 1.834 176.387 174.600 -0.079 0.000 0.997 232 S CA 0.607 58.804 58.200 -0.004 0.000 0.949 232 S CB -0.374 62.803 63.200 -0.040 0.000 0.766 232 S HN 0.549 nan 8.310 nan 0.000 0.517 233 R N -0.175 120.204 120.500 -0.202 0.000 2.307 233 R HA 0.123 4.462 4.340 -0.001 0.000 0.199 233 R C 0.304 176.178 176.300 -0.709 0.000 1.000 233 R CA 0.682 56.482 56.100 -0.500 0.000 1.023 233 R CB -0.425 29.434 30.300 -0.733 0.000 0.908 233 R HN 0.639 nan 8.270 nan 0.000 0.473 234 Y N -1.554 118.775 120.300 0.049 0.000 2.527 234 Y HA 0.112 4.661 4.550 -0.001 0.000 0.247 234 Y C 1.559 177.547 175.900 0.146 0.000 1.138 234 Y CA -0.584 57.594 58.100 0.130 0.000 1.228 234 Y CB 0.088 38.644 38.460 0.160 0.000 1.252 234 Y HN -0.215 nan 8.280 nan 0.000 0.531 235 L N 0.804 122.112 121.223 0.142 0.000 2.034 235 L HA -0.307 4.032 4.340 -0.001 0.000 0.217 235 L C 1.698 178.582 176.870 0.022 0.000 1.077 235 L CA 1.860 56.705 54.840 0.009 0.000 0.769 235 L CB -0.828 41.262 42.059 0.051 0.000 0.890 235 L HN 0.237 nan 8.230 nan 0.000 0.435 236 D N -2.396 118.081 120.400 0.129 0.000 2.117 236 D HA -0.225 4.414 4.640 -0.001 0.000 0.198 236 D C 1.943 178.338 176.300 0.159 0.000 0.982 236 D CA 0.892 54.978 54.000 0.144 0.000 0.828 236 D CB -0.302 40.564 40.800 0.111 0.000 0.967 236 D HN 0.458 nan 8.370 nan 0.000 0.464 237 W N 1.703 123.016 121.300 0.021 0.000 2.318 237 W HA -0.169 4.490 4.660 -0.002 0.000 0.313 237 W C 2.072 178.582 176.519 -0.015 0.000 1.221 237 W CA 1.277 58.644 57.345 0.037 0.000 1.266 237 W CB -0.569 28.978 29.460 0.145 0.000 1.150 237 W HN -0.109 nan 8.180 nan 0.000 0.496 238 I N -0.612 119.964 120.570 0.011 0.000 2.090 238 I HA -0.387 3.783 4.170 -0.001 0.000 0.236 238 I C 2.714 178.579 176.117 -0.420 0.000 1.064 238 I CA 1.803 62.903 61.300 -0.333 0.000 1.324 238 I CB -1.073 36.759 38.000 -0.279 0.000 1.044 238 I HN -0.021 nan 8.210 nan 0.000 0.399 239 H N 0.581 119.551 119.070 -0.167 0.000 2.390 239 H HA -0.147 4.408 4.556 -0.001 0.000 0.298 239 H C 2.330 177.496 175.328 -0.271 0.000 1.106 239 H CA 1.514 57.438 56.048 -0.207 0.000 1.297 239 H CB -1.113 28.581 29.762 -0.113 0.000 1.375 239 H HN 0.443 nan 8.280 nan 0.000 0.509 240 G N 0.097 108.810 108.800 -0.145 0.000 2.485 240 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.221 240 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.221 240 G C 1.461 176.061 174.900 -0.499 0.000 1.115 240 G CA 0.753 45.692 45.100 -0.269 0.000 0.751 240 G HN 0.487 nan 8.290 nan 0.000 0.567 241 H N -0.932 117.751 119.070 -0.645 0.000 2.654 241 H HA 0.297 4.852 4.556 -0.000 0.000 0.264 241 H C 2.238 177.027 175.328 -0.899 0.000 0.954 241 H CA -0.040 55.503 56.048 -0.841 0.000 1.199 241 H CB 0.595 29.627 29.762 -1.216 0.000 1.446 241 H HN 0.343 nan 8.280 nan 0.000 0.516 242 I N 0.267 120.406 120.570 -0.719 0.000 2.490 242 I HA -0.067 4.102 4.170 -0.001 0.000 0.234 242 I C 1.682 177.573 176.117 -0.377 0.000 1.066 242 I CA 0.166 60.993 61.300 -0.787 0.000 1.405 242 I CB -0.023 37.487 38.000 -0.816 0.000 1.191 242 I HN -0.124 nan 8.210 nan 0.000 0.433 243 R N 2.083 122.430 120.500 -0.255 0.000 4.750 243 R HA -0.111 4.229 4.340 -0.001 0.000 0.163 243 R C -0.959 175.249 176.300 -0.153 0.000 2.099 243 R CA 0.459 56.469 56.100 -0.150 0.000 1.621 243 R CB -0.889 29.337 30.300 -0.123 0.000 1.341 243 R HN 0.304 nan 8.270 nan 0.000 0.819 244 D N 0.000 120.309 120.400 -0.152 0.000 6.856 244 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 244 D CA 0.000 53.917 54.000 -0.138 0.000 0.868 244 D CB 0.000 40.651 40.800 -0.248 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683