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 1fs5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.129 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 R N 0.871 121.386 120.500 0.024 0.000 2.532 2 R HA 0.872 5.214 4.340 0.003 0.000 0.295 2 R C -1.593 174.534 176.300 -0.288 0.000 0.968 2 R CA -0.878 55.202 56.100 -0.034 0.000 0.916 2 R CB 2.261 32.549 30.300 -0.020 0.000 1.124 2 R HN 0.757 nan 8.270 nan 0.000 0.463 3 L N 4.156 125.056 121.223 -0.539 0.000 2.404 3 L HA 0.450 4.792 4.340 0.003 0.000 0.272 3 L C -1.168 175.371 176.870 -0.552 0.000 0.980 3 L CA -0.791 53.583 54.840 -0.777 0.000 0.836 3 L CB 1.344 42.445 42.059 -1.597 0.000 1.238 3 L HN 0.522 nan 8.230 nan 0.000 0.408 4 I N 6.930 127.176 120.570 -0.540 0.000 2.287 4 I HA 0.297 4.469 4.170 0.003 0.000 0.290 4 I C -2.130 173.739 176.117 -0.414 0.000 1.069 4 I CA -2.316 58.643 61.300 -0.568 0.000 1.237 4 I CB 0.621 37.972 38.000 -1.082 0.000 1.418 4 I HN 0.427 nan 8.210 nan 0.000 0.481 5 P HA 0.356 nan 4.420 nan 0.000 0.266 5 P C -0.463 176.754 177.300 -0.139 0.000 1.586 5 P CA -0.070 62.932 63.100 -0.162 0.000 1.088 5 P CB 0.842 32.502 31.700 -0.068 0.000 1.584 6 L N 2.103 123.235 121.223 -0.152 0.000 2.397 6 L HA 0.450 4.792 4.340 0.003 0.000 0.266 6 L C 1.819 178.652 176.870 -0.061 0.000 1.040 6 L CA -0.540 54.239 54.840 -0.102 0.000 0.800 6 L CB 0.589 42.580 42.059 -0.112 0.000 1.324 6 L HN 0.097 nan 8.230 nan 0.000 0.469 7 T N -1.882 112.651 114.554 -0.034 0.000 2.988 7 T HA 0.043 4.394 4.350 0.003 0.000 0.240 7 T C 0.525 175.216 174.700 -0.015 0.000 1.014 7 T CA 0.698 62.785 62.100 -0.021 0.000 1.155 7 T CB 0.196 69.059 68.868 -0.009 0.000 0.872 7 T HN 0.786 nan 8.240 nan 0.000 0.440 8 T N -0.794 113.755 114.554 -0.007 0.000 2.949 8 T HA 0.765 5.117 4.350 0.003 0.000 0.287 8 T C 1.445 176.145 174.700 0.001 0.000 1.034 8 T CA -0.265 61.835 62.100 -0.000 0.000 1.018 8 T CB 1.680 70.553 68.868 0.008 0.000 1.135 8 T HN 0.046 nan 8.240 nan 0.000 0.532 9 A N 0.186 123.010 122.820 0.007 0.000 1.972 9 A HA -0.012 4.309 4.320 0.003 0.000 0.219 9 A C 2.176 179.771 177.584 0.019 0.000 1.169 9 A CA 1.935 53.978 52.037 0.011 0.000 0.635 9 A CB -1.116 17.895 19.000 0.018 0.000 0.810 9 A HN 0.988 nan 8.150 nan 0.000 0.446 10 E N 0.356 120.570 120.200 0.023 0.000 2.077 10 E HA -0.215 4.137 4.350 0.003 0.000 0.193 10 E C 2.047 178.671 176.600 0.040 0.000 0.989 10 E CA 1.943 58.360 56.400 0.029 0.000 0.800 10 E CB -0.394 29.322 29.700 0.025 0.000 0.746 10 E HN 0.713 nan 8.360 nan 0.000 0.452 11 Q N -0.405 119.419 119.800 0.040 0.000 2.079 11 Q HA -0.080 4.262 4.340 0.003 0.000 0.200 11 Q C 2.325 178.379 176.000 0.091 0.000 0.974 11 Q CA 1.492 57.332 55.803 0.062 0.000 0.840 11 Q CB 0.024 28.787 28.738 0.042 0.000 0.898 11 Q HN 0.211 nan 8.270 nan 0.000 0.430 12 V N 0.514 120.457 119.914 0.048 0.000 2.343 12 V HA -0.223 3.899 4.120 0.003 0.000 0.247 12 V C 2.216 178.366 176.094 0.093 0.000 1.051 12 V CA 2.060 64.389 62.300 0.047 0.000 1.036 12 V CB -1.101 30.716 31.823 -0.009 0.000 0.654 12 V HN 0.541 nan 8.190 nan 0.000 0.451 13 G N -0.286 108.548 108.800 0.057 0.000 2.418 13 G HA2 -0.308 3.654 3.960 0.003 0.000 0.217 13 G HA3 -0.308 3.654 3.960 0.003 0.000 0.217 13 G C 1.590 176.528 174.900 0.063 0.000 1.158 13 G CA 1.121 46.244 45.100 0.039 0.000 0.771 13 G HN 0.466 nan 8.290 nan 0.000 0.545 14 K N -0.084 120.366 120.400 0.083 0.000 2.057 14 K HA -0.090 4.232 4.320 0.003 0.000 0.206 14 K C 1.981 178.639 176.600 0.096 0.000 1.050 14 K CA 1.057 57.388 56.287 0.074 0.000 0.935 14 K CB -0.606 31.937 32.500 0.071 0.000 0.715 14 K HN 0.445 nan 8.250 nan 0.000 0.439 15 W N 0.482 121.776 121.300 -0.010 0.000 2.379 15 W HA -0.054 4.607 4.660 0.002 0.000 0.307 15 W C 1.973 178.497 176.519 0.008 0.000 1.200 15 W CA 2.293 59.634 57.345 -0.006 0.000 1.297 15 W CB -0.376 29.067 29.460 -0.028 0.000 1.140 15 W HN 0.146 nan 8.180 nan 0.000 0.507 16 A N 0.417 123.457 122.820 0.365 0.000 1.902 16 A HA -0.082 4.240 4.320 0.003 0.000 0.217 16 A C 2.023 179.649 177.584 0.071 0.000 1.181 16 A CA 2.361 54.552 52.037 0.256 0.000 0.623 16 A CB -1.504 17.586 19.000 0.151 0.000 0.818 16 A HN 0.351 nan 8.150 nan 0.000 0.443 17 A N -0.234 122.599 122.820 0.022 0.000 1.902 17 A HA -0.184 4.138 4.320 0.003 0.000 0.217 17 A C 2.265 179.821 177.584 -0.046 0.000 1.181 17 A CA 1.808 53.841 52.037 -0.007 0.000 0.623 17 A CB -0.522 18.484 19.000 0.010 0.000 0.818 17 A HN 0.564 nan 8.150 nan 0.000 0.443 18 R N -1.530 118.910 120.500 -0.101 0.000 2.096 18 R HA -0.224 4.117 4.340 0.003 0.000 0.235 18 R C 2.150 178.314 176.300 -0.227 0.000 1.127 18 R CA 1.970 57.965 56.100 -0.175 0.000 0.968 18 R CB -0.459 29.696 30.300 -0.242 0.000 0.861 18 R HN 0.709 nan 8.270 nan 0.000 0.440 19 H N 0.330 119.159 119.070 -0.401 0.000 2.353 19 H HA -0.031 4.526 4.556 0.003 0.000 0.300 19 H C 1.888 177.108 175.328 -0.180 0.000 1.090 19 H CA 2.200 58.023 56.048 -0.375 0.000 1.327 19 H CB -0.093 29.410 29.762 -0.432 0.000 1.383 19 H HN 0.189 nan 8.280 nan 0.000 0.508 20 I N -0.810 119.701 120.570 -0.098 0.000 2.179 20 I HA -0.254 3.918 4.170 0.003 0.000 0.242 20 I C 2.258 178.234 176.117 -0.235 0.000 1.088 20 I CA 1.035 62.267 61.300 -0.114 0.000 1.357 20 I CB -0.240 37.759 38.000 -0.002 0.000 1.051 20 I HN 0.150 nan 8.210 nan 0.000 0.409 21 V N 1.176 120.978 119.914 -0.186 0.000 2.287 21 V HA -0.320 3.802 4.120 0.003 0.000 0.248 21 V C 1.992 177.929 176.094 -0.261 0.000 1.053 21 V CA 2.373 64.543 62.300 -0.217 0.000 1.027 21 V CB -0.968 30.772 31.823 -0.140 0.000 0.646 21 V HN 0.483 nan 8.190 nan 0.000 0.447 22 N N -0.499 118.049 118.700 -0.253 0.000 2.166 22 N HA -0.163 4.579 4.740 0.003 0.000 0.186 22 N C 2.046 177.400 175.510 -0.260 0.000 1.019 22 N CA 0.842 53.750 53.050 -0.237 0.000 0.856 22 N CB -0.101 38.246 38.487 -0.234 0.000 0.993 22 N HN 0.310 nan 8.380 nan 0.000 0.426 23 R N 1.121 121.414 120.500 -0.346 0.000 2.066 23 R HA -0.015 4.327 4.340 0.003 0.000 0.232 23 R C 2.164 178.220 176.300 -0.406 0.000 1.131 23 R CA 0.804 56.731 56.100 -0.289 0.000 0.955 23 R CB -0.897 29.267 30.300 -0.226 0.000 0.851 23 R HN 0.358 nan 8.270 nan 0.000 0.432 24 I N 1.481 121.622 120.570 -0.716 0.000 2.179 24 I HA -0.288 3.884 4.170 0.003 0.000 0.242 24 I C 1.692 177.619 176.117 -0.317 0.000 1.088 24 I CA 1.250 62.054 61.300 -0.826 0.000 1.357 24 I CB -0.400 37.123 38.000 -0.795 0.000 1.051 24 I HN 0.120 nan 8.210 nan 0.000 0.409 25 N N 1.035 119.587 118.700 -0.246 0.000 2.309 25 N HA -0.095 4.647 4.740 0.003 0.000 0.182 25 N C 1.758 177.226 175.510 -0.070 0.000 1.018 25 N CA 1.435 54.404 53.050 -0.136 0.000 0.876 25 N CB -0.243 38.164 38.487 -0.134 0.000 0.972 25 N HN 0.367 nan 8.380 nan 0.000 0.434 26 A N -0.223 122.560 122.820 -0.061 0.000 2.016 26 A HA 0.017 4.339 4.320 0.003 0.000 0.217 26 A C 1.971 179.575 177.584 0.034 0.000 1.162 26 A CA 0.295 52.321 52.037 -0.019 0.000 0.662 26 A CB -0.613 18.375 19.000 -0.020 0.000 0.812 26 A HN 0.248 nan 8.150 nan 0.000 0.450 27 F N 0.184 120.080 119.950 -0.090 0.000 2.206 27 F HA 0.034 4.561 4.527 0.000 0.000 0.298 27 F C 0.513 176.292 175.800 -0.035 0.000 1.090 27 F CA 1.432 59.408 58.000 -0.039 0.000 1.323 27 F CB 0.003 39.024 39.000 0.036 0.000 1.028 27 F HN 0.153 nan 8.300 nan 0.000 0.492 28 K N 0.942 121.432 120.400 0.149 0.000 3.939 28 K HA -0.148 4.174 4.320 0.003 0.000 0.281 28 K C -2.518 174.175 176.600 0.154 0.000 0.981 28 K CA 0.246 56.577 56.287 0.074 0.000 0.833 28 K CB -1.920 30.563 32.500 -0.028 0.000 1.501 28 K HN 0.252 nan 8.250 nan 0.000 0.445 29 P HA 0.010 nan 4.420 nan 0.000 0.271 29 P C 0.037 177.460 177.300 0.206 0.000 1.218 29 P CA 0.277 63.632 63.100 0.424 0.000 0.780 29 P CB 1.211 33.169 31.700 0.429 0.000 0.901 30 T N -2.455 112.120 114.554 0.035 0.000 2.804 30 T HA 0.587 4.939 4.350 0.003 0.000 0.290 30 T C 1.132 175.493 174.700 -0.565 0.000 1.099 30 T CA -0.194 61.694 62.100 -0.354 0.000 1.011 30 T CB 0.948 69.717 68.868 -0.166 0.000 1.291 30 T HN 0.222 nan 8.240 nan 0.000 0.523 31 A N 0.009 122.397 122.820 -0.721 0.000 1.969 31 A HA -0.019 4.303 4.320 0.003 0.000 0.218 31 A C 1.937 179.480 177.584 -0.070 0.000 1.169 31 A CA 1.868 53.720 52.037 -0.308 0.000 0.635 31 A CB -1.003 17.913 19.000 -0.140 0.000 0.810 31 A HN 0.929 nan 8.150 nan 0.000 0.445 32 D N -1.117 119.245 120.400 -0.063 0.000 2.249 32 D HA -0.039 4.603 4.640 0.003 0.000 0.205 32 D C 0.879 177.217 176.300 0.063 0.000 0.962 32 D CA 0.471 54.476 54.000 0.009 0.000 0.860 32 D CB 0.105 40.901 40.800 -0.007 0.000 0.955 32 D HN 0.400 nan 8.370 nan 0.000 0.505 33 R N 0.860 121.402 120.500 0.071 0.000 2.629 33 R HA 0.277 4.619 4.340 0.003 0.000 0.275 33 R C -2.763 173.725 176.300 0.314 0.000 1.719 33 R CA -1.335 54.873 56.100 0.180 0.000 1.472 33 R CB 1.952 32.306 30.300 0.090 0.000 1.237 33 R HN -0.055 nan 8.270 nan 0.000 0.589 34 P HA 0.081 nan 4.420 nan 0.000 0.276 34 P C -0.989 176.462 177.300 0.252 0.000 1.244 34 P CA -0.392 62.878 63.100 0.283 0.000 0.801 34 P CB 0.835 32.634 31.700 0.165 0.000 1.006 35 F N 2.038 121.934 119.950 -0.091 0.000 2.411 35 F HA 0.280 4.811 4.527 0.006 0.000 0.350 35 F C -0.516 175.220 175.800 -0.106 0.000 1.114 35 F CA -0.382 57.329 58.000 -0.482 0.000 1.135 35 F CB 0.676 39.333 39.000 -0.571 0.000 1.120 35 F HN -0.033 nan 8.300 nan 0.000 0.495 36 V N 8.177 127.846 119.914 -0.407 0.000 2.364 36 V HA 0.283 4.405 4.120 0.003 0.000 0.272 36 V C -0.184 175.635 176.094 -0.458 0.000 1.036 36 V CA -0.738 61.334 62.300 -0.381 0.000 0.880 36 V CB 1.160 32.732 31.823 -0.418 0.000 0.991 36 V HN 0.663 nan 8.190 nan 0.000 0.460 37 L N 4.496 125.624 121.223 -0.158 0.000 2.325 37 L HA 0.739 5.081 4.340 0.003 0.000 0.281 37 L C 0.579 177.319 176.870 -0.216 0.000 1.004 37 L CA -0.283 54.515 54.840 -0.070 0.000 0.823 37 L CB 1.548 43.736 42.059 0.216 0.000 1.236 37 L HN 0.783 nan 8.230 nan 0.000 0.415 38 G N 5.505 113.987 108.800 -0.530 0.000 2.356 38 G HA2 0.602 4.564 3.960 0.003 0.000 0.298 38 G HA3 0.602 4.564 3.960 0.003 0.000 0.298 38 G C -0.918 173.625 174.900 -0.595 0.000 1.145 38 G CA -0.408 43.939 45.100 -1.256 0.000 0.850 38 G HN 0.502 nan 8.290 nan 0.000 0.487 39 L N 3.438 124.509 121.223 -0.253 0.000 2.371 39 L HA 0.645 4.987 4.340 0.003 0.000 0.262 39 L C -2.239 174.708 176.870 0.128 0.000 1.006 39 L CA -1.976 52.873 54.840 0.014 0.000 0.818 39 L CB 3.358 45.433 42.059 0.026 0.000 1.354 39 L HN 0.392 nan 8.230 nan 0.000 0.415 40 P HA 0.521 nan 4.420 nan 0.000 0.295 40 P C -1.450 175.718 177.300 -0.221 0.000 1.303 40 P CA -0.440 62.612 63.100 -0.080 0.000 0.907 40 P CB 2.646 34.296 31.700 -0.083 0.000 1.322 41 T N -4.627 109.562 114.554 -0.608 0.000 2.724 41 T HA 0.809 5.161 4.350 0.003 0.000 0.274 41 T C 0.250 174.378 174.700 -0.953 0.000 0.984 41 T CA -0.248 61.110 62.100 -1.236 0.000 1.024 41 T CB 0.788 68.454 68.868 -2.003 0.000 1.320 41 T HN 0.869 nan 8.240 nan 0.000 0.555 42 G N -1.041 107.056 108.800 -1.172 0.000 2.498 42 G HA2 0.310 4.272 3.960 0.003 0.000 0.651 42 G HA3 0.310 4.272 3.960 0.003 0.000 0.651 42 G C 0.605 175.516 174.900 0.018 0.000 1.284 42 G CA -0.025 44.829 45.100 -0.410 0.000 0.950 42 G HN 1.514 nan 8.290 nan 0.000 0.511 43 G N -1.355 107.594 108.800 0.249 0.000 2.448 43 G HA2 0.189 4.151 3.960 0.003 0.000 0.218 43 G HA3 0.189 4.151 3.960 0.003 0.000 0.218 43 G C 1.765 176.775 174.900 0.183 0.000 1.135 43 G CA 2.387 47.676 45.100 0.315 0.000 0.784 43 G HN 1.170 nan 8.290 nan 0.000 0.543 44 T N 2.033 116.654 114.554 0.110 0.000 2.708 44 T HA -0.070 4.282 4.350 0.003 0.000 0.266 44 T C 0.149 174.866 174.700 0.028 0.000 1.037 44 T CA 1.461 63.592 62.100 0.052 0.000 1.146 44 T CB -0.774 68.100 68.868 0.010 0.000 0.865 44 T HN 0.335 nan 8.240 nan 0.000 0.435 45 P HA 0.125 nan 4.420 nan 0.000 0.245 45 P C 1.322 178.636 177.300 0.025 0.000 1.212 45 P CA 0.408 63.465 63.100 -0.073 0.000 0.774 45 P CB -0.142 31.458 31.700 -0.166 0.000 0.999 46 M N 0.902 120.601 119.600 0.166 0.000 2.073 46 M HA -0.122 4.360 4.480 0.003 0.000 0.258 46 M C 2.199 178.557 176.300 0.097 0.000 1.070 46 M CA 2.656 58.065 55.300 0.182 0.000 1.103 46 M CB -2.367 30.326 32.600 0.155 0.000 1.321 46 M HN 0.132 nan 8.290 nan 0.000 0.405 47 T N -3.148 111.436 114.554 0.050 0.000 2.915 47 T HA -0.079 4.273 4.350 0.003 0.000 0.269 47 T C 1.726 176.429 174.700 0.005 0.000 1.071 47 T CA 1.807 63.925 62.100 0.031 0.000 1.132 47 T CB -0.754 68.130 68.868 0.027 0.000 0.878 47 T HN 0.307 nan 8.240 nan 0.000 0.479 48 T N 0.797 115.316 114.554 -0.058 0.000 2.812 48 T HA 0.029 4.381 4.350 0.003 0.000 0.264 48 T C 1.461 176.078 174.700 -0.139 0.000 1.042 48 T CA 1.054 63.076 62.100 -0.130 0.000 1.140 48 T CB -0.491 68.221 68.868 -0.259 0.000 0.870 48 T HN 0.414 nan 8.240 nan 0.000 0.445 49 Y N 1.676 121.937 120.300 -0.065 0.000 2.224 49 Y HA -0.008 4.543 4.550 0.003 0.000 0.289 49 Y C 2.456 178.351 175.900 -0.007 0.000 1.146 49 Y CA 0.561 58.603 58.100 -0.096 0.000 1.182 49 Y CB -0.330 38.054 38.460 -0.125 0.000 0.983 49 Y HN 0.115 nan 8.280 nan 0.000 0.524 50 K N 0.154 120.633 120.400 0.133 0.000 2.026 50 K HA -0.189 4.133 4.320 0.003 0.000 0.208 50 K C 2.295 178.938 176.600 0.072 0.000 1.048 50 K CA 1.322 57.652 56.287 0.071 0.000 0.929 50 K CB -0.295 32.228 32.500 0.038 0.000 0.713 50 K HN 0.233 nan 8.250 nan 0.000 0.439 51 A N 1.420 124.277 122.820 0.062 0.000 1.902 51 A HA -0.114 4.208 4.320 0.003 0.000 0.217 51 A C 2.164 179.808 177.584 0.100 0.000 1.181 51 A CA 1.198 53.271 52.037 0.060 0.000 0.623 51 A CB -0.596 18.427 19.000 0.039 0.000 0.818 51 A HN 0.337 nan 8.150 nan 0.000 0.443 52 L N -0.521 120.781 121.223 0.132 0.000 2.012 52 L HA -0.185 4.157 4.340 0.003 0.000 0.210 52 L C 2.578 179.643 176.870 0.324 0.000 1.073 52 L CA 1.298 56.282 54.840 0.240 0.000 0.748 52 L CB -0.535 41.686 42.059 0.271 0.000 0.891 52 L HN 0.268 nan 8.230 nan 0.000 0.431 53 V N -0.120 119.964 119.914 0.283 0.000 2.295 53 V HA -0.285 3.837 4.120 0.003 0.000 0.246 53 V C 2.365 178.577 176.094 0.197 0.000 1.049 53 V CA 1.871 64.319 62.300 0.248 0.000 1.024 53 V CB -0.540 31.363 31.823 0.134 0.000 0.648 53 V HN 0.485 nan 8.190 nan 0.000 0.447 54 E N -0.274 120.000 120.200 0.124 0.000 2.058 54 E HA -0.265 4.087 4.350 0.003 0.000 0.194 54 E C 2.215 178.867 176.600 0.086 0.000 0.997 54 E CA 1.634 58.080 56.400 0.077 0.000 0.801 54 E CB -0.288 29.441 29.700 0.047 0.000 0.746 54 E HN 0.524 nan 8.360 nan 0.000 0.450 55 M N 0.135 119.802 119.600 0.111 0.000 2.213 55 M HA -0.176 4.306 4.480 0.003 0.000 0.263 55 M C 2.437 178.808 176.300 0.118 0.000 1.062 55 M CA 1.267 56.621 55.300 0.090 0.000 1.105 55 M CB -0.359 32.292 32.600 0.084 0.000 1.385 55 M HN 0.255 nan 8.290 nan 0.000 0.417 56 H N 0.764 119.905 119.070 0.118 0.000 2.363 56 H HA -0.095 4.463 4.556 0.003 0.000 0.301 56 H C 1.637 177.004 175.328 0.066 0.000 1.074 56 H CA 1.165 57.287 56.048 0.124 0.000 1.354 56 H CB 0.270 30.187 29.762 0.259 0.000 1.397 56 H HN 0.146 nan 8.280 nan 0.000 0.516 57 K N 0.755 121.128 120.400 -0.044 0.000 2.152 57 K HA -0.048 4.274 4.320 0.003 0.000 0.206 57 K C 2.026 178.557 176.600 -0.115 0.000 1.048 57 K CA 0.955 57.174 56.287 -0.114 0.000 0.933 57 K CB -0.431 32.065 32.500 -0.007 0.000 0.721 57 K HN 0.343 nan 8.250 nan 0.000 0.447 58 A N 0.301 123.081 122.820 -0.066 0.000 2.238 58 A HA 0.244 4.566 4.320 0.003 0.000 0.208 58 A C 1.315 178.854 177.584 -0.075 0.000 1.177 58 A CA 0.931 52.935 52.037 -0.055 0.000 0.804 58 A CB -0.392 18.592 19.000 -0.026 0.000 0.823 58 A HN 0.387 nan 8.150 nan 0.000 0.482 59 G N -0.985 107.743 108.800 -0.119 0.000 2.147 59 G HA2 -0.321 3.641 3.960 0.003 0.000 0.244 59 G HA3 -0.321 3.641 3.960 0.003 0.000 0.244 59 G C 0.598 175.453 174.900 -0.075 0.000 1.005 59 G CA 0.657 45.689 45.100 -0.114 0.000 0.713 59 G HN 0.585 nan 8.290 nan 0.000 0.515 60 Q N -1.240 118.527 119.800 -0.056 0.000 2.398 60 Q HA 0.391 4.733 4.340 0.003 0.000 0.204 60 Q C 0.673 176.630 176.000 -0.072 0.000 0.932 60 Q CA 1.238 57.010 55.803 -0.052 0.000 0.916 60 Q CB 0.777 29.493 28.738 -0.036 0.000 1.024 60 Q HN 0.591 nan 8.270 nan 0.000 0.504 61 V N -0.937 118.942 119.914 -0.058 0.000 3.048 61 V HA 0.407 4.529 4.120 0.003 0.000 0.303 61 V C -1.060 174.987 176.094 -0.078 0.000 1.214 61 V CA -1.033 61.178 62.300 -0.148 0.000 0.984 61 V CB 2.064 33.735 31.823 -0.253 0.000 1.054 61 V HN -0.091 nan 8.190 nan 0.000 0.430 62 S N 1.065 116.622 115.700 -0.238 0.000 2.521 62 S HA 0.767 5.239 4.470 0.003 0.000 0.295 62 S C -0.750 173.626 174.600 -0.374 0.000 1.098 62 S CA -0.380 57.749 58.200 -0.118 0.000 0.999 62 S CB 1.193 64.362 63.200 -0.051 0.000 1.034 62 S HN 0.521 nan 8.310 nan 0.000 0.483 63 F N 2.786 122.706 119.950 -0.050 0.000 2.639 63 F HA 0.410 4.938 4.527 0.002 0.000 0.302 63 F C 1.973 177.722 175.800 -0.086 0.000 1.097 63 F CA -0.535 57.428 58.000 -0.062 0.000 1.294 63 F CB 0.418 39.354 39.000 -0.107 0.000 1.027 63 F HN 0.456 nan 8.300 nan 0.000 0.550 64 K N -0.005 120.374 120.400 -0.035 0.000 2.160 64 K HA -0.163 4.159 4.320 0.003 0.000 0.206 64 K C 0.372 176.833 176.600 -0.232 0.000 1.047 64 K CA 1.561 57.726 56.287 -0.203 0.000 0.930 64 K CB -0.557 31.696 32.500 -0.411 0.000 0.720 64 K HN 0.479 nan 8.250 nan 0.000 0.450 65 H N -0.828 118.289 119.070 0.078 0.000 2.505 65 H HA 0.242 4.800 4.556 0.004 0.000 0.260 65 H C -0.944 174.453 175.328 0.115 0.000 1.168 65 H CA -0.586 55.518 56.048 0.093 0.000 0.945 65 H CB 0.771 30.593 29.762 0.101 0.000 1.800 65 H HN -0.224 nan 8.280 nan 0.000 0.586 66 V N 1.932 121.974 119.914 0.214 0.000 2.417 66 V HA 0.230 4.352 4.120 0.003 0.000 0.291 66 V C -0.111 176.055 176.094 0.120 0.000 1.024 66 V CA -0.812 61.631 62.300 0.238 0.000 0.861 66 V CB 2.150 34.218 31.823 0.408 0.000 0.985 66 V HN 0.066 nan 8.190 nan 0.000 0.436 67 V N 4.511 124.418 119.914 -0.011 0.000 2.435 67 V HA 0.628 4.750 4.120 0.003 0.000 0.290 67 V C 0.362 176.334 176.094 -0.203 0.000 1.030 67 V CA -0.296 61.873 62.300 -0.217 0.000 0.881 67 V CB 2.198 33.688 31.823 -0.555 0.000 0.983 67 V HN 1.039 nan 8.190 nan 0.000 0.445 68 T N 1.494 115.894 114.554 -0.257 0.000 2.912 68 T HA 0.802 5.154 4.350 0.003 0.000 0.288 68 T C -1.062 173.383 174.700 -0.425 0.000 1.030 68 T CA -0.540 61.460 62.100 -0.167 0.000 1.020 68 T CB 1.594 70.528 68.868 0.111 0.000 1.056 68 T HN 0.191 nan 8.240 nan 0.000 0.480 69 F N 1.148 121.042 119.950 -0.094 0.000 2.562 69 F HA 0.484 5.015 4.527 0.007 0.000 0.319 69 F C 0.101 175.928 175.800 0.045 0.000 1.154 69 F CA -0.929 57.058 58.000 -0.022 0.000 0.931 69 F CB 2.104 40.995 39.000 -0.181 0.000 1.198 69 F HN 0.562 nan 8.300 nan 0.000 0.444 70 N N 2.743 121.697 118.700 0.424 0.000 2.524 70 N HA 0.360 5.102 4.740 0.003 0.000 0.283 70 N C 1.059 176.860 175.510 0.485 0.000 1.142 70 N CA -0.512 52.745 53.050 0.345 0.000 0.984 70 N CB 1.124 39.775 38.487 0.273 0.000 1.155 70 N HN 0.690 nan 8.380 nan 0.000 0.467 71 M N -1.047 118.819 119.600 0.443 0.000 2.319 71 M HA 0.123 4.605 4.480 0.003 0.000 0.265 71 M C -0.658 175.760 176.300 0.197 0.000 1.068 71 M CA 0.965 56.496 55.300 0.385 0.000 1.118 71 M CB -0.365 32.339 32.600 0.174 0.000 1.395 71 M HN 0.426 nan 8.290 nan 0.000 0.435 72 D N -1.679 118.822 120.400 0.168 0.000 2.779 72 D HA 0.653 5.295 4.640 0.003 0.000 0.331 72 D C -1.167 175.290 176.300 0.262 0.000 1.331 72 D CA -0.793 53.313 54.000 0.176 0.000 0.866 72 D CB 0.864 41.773 40.800 0.182 0.000 1.409 72 D HN 0.118 nan 8.370 nan 0.000 0.486 73 E N -1.710 118.579 120.200 0.148 0.000 2.388 73 E HA 0.366 4.718 4.350 0.003 0.000 0.282 73 E C -2.008 174.495 176.600 -0.161 0.000 1.026 73 E CA -0.617 55.764 56.400 -0.032 0.000 0.820 73 E CB 0.724 30.462 29.700 0.064 0.000 1.226 73 E HN 0.390 nan 8.360 nan 0.000 0.432 74 Y N 1.041 121.192 120.300 -0.249 0.000 2.397 74 Y HA 0.348 4.900 4.550 0.004 0.000 0.335 74 Y C 0.472 176.305 175.900 -0.112 0.000 1.213 74 Y CA -0.189 57.779 58.100 -0.219 0.000 1.391 74 Y CB 0.848 39.153 38.460 -0.259 0.000 1.293 74 Y HN 0.275 nan 8.280 nan 0.000 0.557 75 V N 2.300 122.276 119.914 0.104 0.000 2.567 75 V HA 0.415 4.537 4.120 0.003 0.000 0.289 75 V C 0.921 177.047 176.094 0.053 0.000 1.049 75 V CA 0.421 62.764 62.300 0.071 0.000 0.969 75 V CB 0.813 32.697 31.823 0.101 0.000 0.995 75 V HN 1.051 nan 8.190 nan 0.000 0.471 76 G N 3.996 112.816 108.800 0.033 0.000 2.245 76 G HA2 -0.244 3.718 3.960 0.003 0.000 0.264 76 G HA3 -0.244 3.718 3.960 0.003 0.000 0.264 76 G C 0.247 175.147 174.900 -0.000 0.000 0.985 76 G CA 0.323 45.433 45.100 0.016 0.000 0.625 76 G HN 0.569 nan 8.290 nan 0.000 0.536 77 L N 3.050 124.272 121.223 -0.002 0.000 2.319 77 L HA 0.309 4.651 4.340 0.003 0.000 0.280 77 L C -1.255 175.638 176.870 0.038 0.000 1.099 77 L CA -1.624 53.208 54.840 -0.014 0.000 0.828 77 L CB 0.882 42.915 42.059 -0.042 0.000 1.150 77 L HN 0.019 nan 8.230 nan 0.000 0.442 78 P HA -0.066 nan 4.420 nan 0.000 0.262 78 P C 0.035 177.381 177.300 0.077 0.000 1.182 78 P CA 0.021 63.160 63.100 0.065 0.000 0.761 78 P CB 0.715 32.468 31.700 0.088 0.000 0.795 79 K N 3.411 123.806 120.400 -0.009 0.000 2.113 79 K HA -0.189 4.133 4.320 0.003 0.000 0.208 79 K C 1.558 178.144 176.600 -0.024 0.000 1.047 79 K CA 1.533 57.765 56.287 -0.092 0.000 0.928 79 K CB 0.081 32.383 32.500 -0.329 0.000 0.716 79 K HN 0.441 nan 8.250 nan 0.000 0.446 80 E N 0.069 120.269 120.200 -0.000 0.000 2.482 80 E HA -0.146 4.206 4.350 0.003 0.000 0.196 80 E C 0.229 176.891 176.600 0.103 0.000 1.047 80 E CA 0.347 56.774 56.400 0.045 0.000 0.869 80 E CB -0.533 29.170 29.700 0.005 0.000 0.836 80 E HN 0.375 nan 8.360 nan 0.000 0.520 81 H N 3.698 122.804 119.070 0.059 0.000 2.964 81 H HA 0.024 4.582 4.556 0.003 0.000 0.328 81 H C -1.372 174.009 175.328 0.087 0.000 1.030 81 H CA -1.366 54.721 56.048 0.066 0.000 1.445 81 H CB 1.407 31.217 29.762 0.079 0.000 1.449 81 H HN -0.139 nan 8.280 nan 0.000 0.581 82 P HA -0.149 nan 4.420 nan 0.000 0.221 82 P C 0.514 177.952 177.300 0.231 0.000 1.145 82 P CA 1.108 64.257 63.100 0.083 0.000 0.795 82 P CB 0.531 32.192 31.700 -0.064 0.000 0.775 83 E N 0.010 120.484 120.200 0.456 0.000 2.474 83 E HA 0.055 4.407 4.350 0.003 0.000 0.195 83 E C 0.899 177.712 176.600 0.354 0.000 1.039 83 E CA 0.063 56.599 56.400 0.227 0.000 0.881 83 E CB -0.110 29.404 29.700 -0.310 0.000 0.970 83 E HN 0.337 nan 8.360 nan 0.000 0.486 84 S N -0.007 115.926 115.700 0.388 0.000 2.579 84 S HA 0.072 4.544 4.470 0.003 0.000 0.275 84 S C 0.899 175.805 174.600 0.510 0.000 1.345 84 S CA -0.452 57.974 58.200 0.376 0.000 1.031 84 S CB 0.542 63.938 63.200 0.327 0.000 0.892 84 S HN 0.011 nan 8.310 nan 0.000 0.529 85 Y N 0.573 121.039 120.300 0.276 0.000 2.439 85 Y HA -0.020 4.531 4.550 0.003 0.000 0.292 85 Y C 2.041 178.113 175.900 0.287 0.000 1.130 85 Y CA 0.275 58.483 58.100 0.180 0.000 1.254 85 Y CB -1.410 37.070 38.460 0.032 0.000 1.000 85 Y HN 0.938 nan 8.280 nan 0.000 0.554 86 Y N 0.356 120.881 120.300 0.374 0.000 2.114 86 Y HA -0.246 4.306 4.550 0.003 0.000 0.284 86 Y C 2.494 178.645 175.900 0.418 0.000 1.143 86 Y CA 1.952 60.277 58.100 0.375 0.000 1.135 86 Y CB -0.488 38.141 38.460 0.283 0.000 0.980 86 Y HN -0.056 nan 8.280 nan 0.000 0.499 87 S N 0.524 116.564 115.700 0.567 0.000 2.368 87 S HA -0.210 4.262 4.470 0.003 0.000 0.225 87 S C 1.770 176.505 174.600 0.225 0.000 1.030 87 S CA 1.424 59.844 58.200 0.368 0.000 0.999 87 S CB -0.953 62.443 63.200 0.326 0.000 0.844 87 S HN 0.607 nan 8.310 nan 0.000 0.459 88 F N 2.335 122.348 119.950 0.106 0.000 2.095 88 F HA -0.159 4.370 4.527 0.003 0.000 0.298 88 F C 2.118 177.807 175.800 -0.184 0.000 1.104 88 F CA 1.437 59.416 58.000 -0.036 0.000 1.232 88 F CB -0.322 38.646 39.000 -0.053 0.000 0.987 88 F HN 0.092 nan 8.300 nan 0.000 0.475 89 M N -0.403 119.268 119.600 0.120 0.000 2.132 89 M HA -0.180 4.302 4.480 0.003 0.000 0.263 89 M C 2.217 178.172 176.300 -0.576 0.000 1.065 89 M CA 1.736 56.834 55.300 -0.338 0.000 1.122 89 M CB -1.743 30.658 32.600 -0.331 0.000 1.365 89 M HN 0.263 nan 8.290 nan 0.000 0.411 90 H N -0.893 118.045 119.070 -0.220 0.000 2.363 90 H HA -0.024 4.534 4.556 0.003 0.000 0.301 90 H C 2.257 177.429 175.328 -0.260 0.000 1.074 90 H CA 1.770 57.721 56.048 -0.162 0.000 1.354 90 H CB -0.096 29.567 29.762 -0.166 0.000 1.397 90 H HN 0.267 nan 8.280 nan 0.000 0.516 91 R N 0.526 120.956 120.500 -0.116 0.000 2.081 91 R HA -0.087 4.255 4.340 0.003 0.000 0.235 91 R C 0.898 177.122 176.300 -0.127 0.000 1.131 91 R CA 1.623 57.644 56.100 -0.132 0.000 0.960 91 R CB 0.157 30.379 30.300 -0.130 0.000 0.856 91 R HN 0.331 nan 8.270 nan 0.000 0.436 92 N N -1.309 117.175 118.700 -0.360 0.000 2.299 92 N HA -0.002 4.740 4.740 0.003 0.000 0.187 92 N C 0.282 175.673 175.510 -0.199 0.000 1.099 92 N CA 0.515 53.350 53.050 -0.358 0.000 0.867 92 N CB 0.682 38.696 38.487 -0.788 0.000 0.974 92 N HN 0.188 nan 8.380 nan 0.000 0.477 93 F N -0.730 118.918 119.950 -0.505 0.000 1.793 93 F HA 0.211 4.740 4.527 0.003 0.000 0.236 93 F C 0.927 176.477 175.800 -0.416 0.000 1.208 93 F CA -0.289 57.401 58.000 -0.518 0.000 1.311 93 F CB -0.512 37.918 39.000 -0.950 0.000 1.820 93 F HN -0.318 nan 8.300 nan 0.000 0.373 94 F N 2.168 121.788 119.950 -0.550 0.000 2.120 94 F HA -0.192 4.337 4.527 0.003 0.000 0.300 94 F C 2.191 177.680 175.800 -0.518 0.000 1.095 94 F CA 1.824 59.431 58.000 -0.654 0.000 1.249 94 F CB -1.352 37.250 39.000 -0.663 0.000 0.995 94 F HN 0.068 nan 8.300 nan 0.000 0.480 95 D N -1.359 118.846 120.400 -0.324 0.000 2.263 95 D HA -0.135 4.507 4.640 0.003 0.000 0.208 95 D C 1.883 177.870 176.300 -0.522 0.000 0.971 95 D CA 1.204 54.944 54.000 -0.433 0.000 0.867 95 D CB -0.383 40.061 40.800 -0.593 0.000 0.929 95 D HN 0.428 nan 8.370 nan 0.000 0.492 96 H N -0.949 118.016 119.070 -0.176 0.000 2.586 96 H HA 0.200 4.758 4.556 0.003 0.000 0.273 96 H C 0.790 176.013 175.328 -0.174 0.000 0.997 96 H CA 0.045 56.013 56.048 -0.133 0.000 1.177 96 H CB 0.531 30.237 29.762 -0.094 0.000 1.471 96 H HN 0.026 nan 8.280 nan 0.000 0.538 97 V N -0.572 119.145 119.914 -0.328 0.000 3.046 97 V HA 0.261 4.383 4.120 0.003 0.000 0.316 97 V C 0.421 176.305 176.094 -0.350 0.000 1.104 97 V CA -1.091 60.883 62.300 -0.543 0.000 1.006 97 V CB 2.484 33.694 31.823 -1.022 0.000 1.058 97 V HN 0.054 nan 8.190 nan 0.000 0.440 98 D N 1.300 121.530 120.400 -0.283 0.000 2.856 98 D HA 0.117 4.759 4.640 0.003 0.000 0.242 98 D C 0.202 176.464 176.300 -0.063 0.000 1.226 98 D CA 0.008 53.975 54.000 -0.055 0.000 0.855 98 D CB -0.011 40.862 40.800 0.121 0.000 1.065 98 D HN 0.696 nan 8.370 nan 0.000 0.462 99 I N 0.379 120.863 120.570 -0.143 0.000 2.342 99 I HA 0.269 4.441 4.170 0.003 0.000 0.291 99 I C -2.433 173.605 176.117 -0.132 0.000 1.010 99 I CA -2.474 58.763 61.300 -0.105 0.000 1.308 99 I CB 1.389 39.292 38.000 -0.161 0.000 1.400 99 I HN -0.225 nan 8.210 nan 0.000 0.488 100 P HA 0.071 nan 4.420 nan 0.000 0.268 100 P C 0.105 177.328 177.300 -0.128 0.000 1.205 100 P CA -0.020 63.032 63.100 -0.080 0.000 0.771 100 P CB 1.023 32.706 31.700 -0.029 0.000 0.858 101 A N 3.899 126.651 122.820 -0.113 0.000 1.978 101 A HA -0.231 4.091 4.320 0.003 0.000 0.220 101 A C 1.759 179.276 177.584 -0.112 0.000 1.170 101 A CA 1.804 53.763 52.037 -0.131 0.000 0.636 101 A CB -1.028 17.930 19.000 -0.068 0.000 0.810 101 A HN 0.734 nan 8.150 nan 0.000 0.448 102 E N -0.669 119.495 120.200 -0.061 0.000 2.418 102 E HA -0.132 4.220 4.350 0.003 0.000 0.197 102 E C 0.841 177.418 176.600 -0.038 0.000 1.026 102 E CA 1.060 57.444 56.400 -0.027 0.000 0.862 102 E CB -0.332 29.376 29.700 0.012 0.000 0.799 102 E HN 0.490 nan 8.360 nan 0.000 0.518 103 N N 0.496 119.143 118.700 -0.087 0.000 2.412 103 N HA 0.182 4.924 4.740 0.003 0.000 0.184 103 N C -0.103 175.256 175.510 -0.252 0.000 1.101 103 N CA 0.301 53.278 53.050 -0.121 0.000 0.881 103 N CB 0.372 38.812 38.487 -0.079 0.000 0.969 103 N HN 0.223 nan 8.380 nan 0.000 0.459 104 I N 1.101 121.487 120.570 -0.308 0.000 2.342 104 I HA 0.168 4.340 4.170 0.003 0.000 0.291 104 I C -0.315 175.630 176.117 -0.287 0.000 1.010 104 I CA -0.372 60.669 61.300 -0.432 0.000 1.308 104 I CB 0.778 38.321 38.000 -0.763 0.000 1.400 104 I HN -0.074 nan 8.210 nan 0.000 0.488 105 N N 8.173 126.700 118.700 -0.288 0.000 2.399 105 N HA 0.618 5.360 4.740 0.003 0.000 0.284 105 N C -1.206 174.436 175.510 0.220 0.000 1.025 105 N CA -0.472 52.509 53.050 -0.114 0.000 0.885 105 N CB 2.678 40.804 38.487 -0.602 0.000 1.339 105 N HN 0.369 nan 8.380 nan 0.000 0.487 106 L N 1.616 123.042 121.223 0.338 0.000 2.409 106 L HA 0.532 4.874 4.340 0.003 0.000 0.262 106 L C -0.297 176.681 176.870 0.181 0.000 0.992 106 L CA -0.828 54.208 54.840 0.326 0.000 0.817 106 L CB 2.448 44.704 42.059 0.328 0.000 1.350 106 L HN 0.230 nan 8.230 nan 0.000 0.411 107 L N 1.796 122.971 121.223 -0.079 0.000 2.380 107 L HA 0.213 4.555 4.340 0.003 0.000 0.273 107 L C 0.417 177.276 176.870 -0.020 0.000 1.138 107 L CA 0.178 54.868 54.840 -0.249 0.000 0.832 107 L CB 0.610 42.439 42.059 -0.383 0.000 1.124 107 L HN 0.602 nan 8.230 nan 0.000 0.454 108 N N 1.825 120.520 118.700 -0.008 0.000 2.521 108 N HA 0.113 4.855 4.740 0.003 0.000 0.236 108 N C 1.032 176.545 175.510 0.006 0.000 1.067 108 N CA -0.194 52.869 53.050 0.022 0.000 0.939 108 N CB 0.985 39.489 38.487 0.029 0.000 1.201 108 N HN 0.822 nan 8.380 nan 0.000 0.511 109 G N 2.636 111.446 108.800 0.017 0.000 2.625 109 G HA2 -0.169 3.793 3.960 0.003 0.000 0.214 109 G HA3 -0.169 3.793 3.960 0.003 0.000 0.214 109 G C 0.848 175.755 174.900 0.012 0.000 1.132 109 G CA 0.306 45.416 45.100 0.017 0.000 0.782 109 G HN 0.628 nan 8.290 nan 0.000 0.538 110 N N 0.466 119.170 118.700 0.006 0.000 2.204 110 N HA 0.229 4.971 4.740 0.003 0.000 0.219 110 N C 0.729 176.237 175.510 -0.003 0.000 1.151 110 N CA -0.012 53.038 53.050 0.000 0.000 0.867 110 N CB 0.985 39.469 38.487 -0.005 0.000 1.043 110 N HN 0.245 nan 8.380 nan 0.000 0.516 111 A N 2.436 125.256 122.820 -0.000 0.000 2.498 111 A HA 0.177 4.499 4.320 0.003 0.000 0.239 111 A C -0.540 177.041 177.584 -0.004 0.000 1.068 111 A CA -0.699 51.339 52.037 0.002 0.000 0.766 111 A CB 0.379 19.384 19.000 0.008 0.000 1.003 111 A HN 0.049 nan 8.150 nan 0.000 0.497 112 P HA -0.089 nan 4.420 nan 0.000 0.217 112 P C 0.016 177.310 177.300 -0.011 0.000 1.150 112 P CA 1.099 64.195 63.100 -0.008 0.000 0.832 112 P CB 0.145 31.843 31.700 -0.004 0.000 0.787 113 D N -0.028 120.369 120.400 -0.005 0.000 2.472 113 D HA 0.123 4.764 4.640 0.003 0.000 0.234 113 D C 1.415 177.713 176.300 -0.004 0.000 1.088 113 D CA -0.575 53.421 54.000 -0.006 0.000 0.882 113 D CB 0.548 41.350 40.800 0.002 0.000 1.037 113 D HN -0.248 nan 8.370 nan 0.000 0.520 114 I N 2.491 123.051 120.570 -0.016 0.000 2.127 114 I HA -0.248 3.924 4.170 0.003 0.000 0.241 114 I C 1.436 177.551 176.117 -0.004 0.000 1.075 114 I CA 1.189 62.479 61.300 -0.018 0.000 1.334 114 I CB -0.556 37.420 38.000 -0.041 0.000 1.040 114 I HN 0.377 nan 8.210 nan 0.000 0.405 115 D N 0.979 121.376 120.400 -0.004 0.000 2.144 115 D HA -0.102 4.540 4.640 0.003 0.000 0.199 115 D C 2.256 178.570 176.300 0.023 0.000 0.984 115 D CA 1.462 55.467 54.000 0.008 0.000 0.834 115 D CB -0.135 40.667 40.800 0.003 0.000 0.955 115 D HN 0.328 nan 8.370 nan 0.000 0.465 116 A N 0.811 123.643 122.820 0.021 0.000 1.898 116 A HA -0.199 4.123 4.320 0.003 0.000 0.216 116 A C 2.146 179.760 177.584 0.050 0.000 1.181 116 A CA 1.848 53.904 52.037 0.032 0.000 0.620 116 A CB -0.530 18.485 19.000 0.025 0.000 0.819 116 A HN 0.168 nan 8.150 nan 0.000 0.442 117 E N -0.046 120.181 120.200 0.044 0.000 2.058 117 E HA -0.182 4.169 4.350 0.003 0.000 0.194 117 E C 1.854 178.507 176.600 0.089 0.000 0.997 117 E CA 1.994 58.429 56.400 0.059 0.000 0.801 117 E CB -0.864 28.853 29.700 0.028 0.000 0.746 117 E HN 0.552 nan 8.360 nan 0.000 0.450 118 C N 0.403 119.744 119.300 0.068 0.000 2.446 118 C HA 0.028 4.489 4.460 0.003 0.000 0.277 118 C C 2.736 177.811 174.990 0.141 0.000 1.275 118 C CA 0.957 60.034 59.018 0.099 0.000 1.727 118 C CB -1.040 26.736 27.740 0.061 0.000 2.010 118 C HN 0.512 nan 8.230 nan 0.000 0.486 119 R N 0.933 121.491 120.500 0.097 0.000 2.081 119 R HA -0.180 4.162 4.340 0.003 0.000 0.235 119 R C 2.155 178.518 176.300 0.105 0.000 1.131 119 R CA 1.677 57.828 56.100 0.085 0.000 0.960 119 R CB -0.319 30.014 30.300 0.055 0.000 0.856 119 R HN 0.625 nan 8.270 nan 0.000 0.436 120 Q N -1.020 118.853 119.800 0.123 0.000 2.224 120 Q HA -0.202 4.140 4.340 0.003 0.000 0.203 120 Q C 1.682 177.803 176.000 0.202 0.000 0.970 120 Q CA 1.340 57.224 55.803 0.135 0.000 0.865 120 Q CB -0.142 28.674 28.738 0.129 0.000 0.922 120 Q HN 0.397 nan 8.270 nan 0.000 0.445 121 Y N 1.839 122.197 120.300 0.096 0.000 2.163 121 Y HA -0.176 4.377 4.550 0.005 0.000 0.288 121 Y C 2.126 178.072 175.900 0.076 0.000 1.136 121 Y CA 1.277 59.459 58.100 0.138 0.000 1.147 121 Y CB 0.200 38.745 38.460 0.142 0.000 0.987 121 Y HN 0.028 nan 8.280 nan 0.000 0.509 122 E N 0.007 120.282 120.200 0.125 0.000 2.110 122 E HA -0.187 4.165 4.350 0.003 0.000 0.193 122 E C 2.021 178.596 176.600 -0.042 0.000 0.988 122 E CA 1.141 57.538 56.400 -0.004 0.000 0.804 122 E CB -0.091 29.632 29.700 0.038 0.000 0.745 122 E HN 0.541 nan 8.360 nan 0.000 0.458 123 E N 0.762 120.969 120.200 0.012 0.000 2.110 123 E HA -0.143 4.209 4.350 0.003 0.000 0.193 123 E C 1.971 178.566 176.600 -0.007 0.000 0.988 123 E CA 0.597 56.999 56.400 0.004 0.000 0.804 123 E CB -0.017 29.700 29.700 0.027 0.000 0.745 123 E HN 0.015 nan 8.360 nan 0.000 0.458 124 K N 0.950 121.365 120.400 0.026 0.000 2.057 124 K HA -0.052 4.270 4.320 0.003 0.000 0.207 124 K C 2.228 178.890 176.600 0.104 0.000 1.049 124 K CA 0.639 56.991 56.287 0.107 0.000 0.931 124 K CB -0.460 32.197 32.500 0.261 0.000 0.714 124 K HN 0.168 nan 8.250 nan 0.000 0.440 125 I N 0.527 120.968 120.570 -0.216 0.000 2.179 125 I HA -0.265 3.907 4.170 0.003 0.000 0.242 125 I C 2.703 178.749 176.117 -0.117 0.000 1.088 125 I CA 1.083 62.125 61.300 -0.430 0.000 1.357 125 I CB -0.276 37.320 38.000 -0.674 0.000 1.051 125 I HN 0.179 nan 8.210 nan 0.000 0.409 126 R N 1.155 121.597 120.500 -0.097 0.000 2.120 126 R HA -0.183 4.158 4.340 0.003 0.000 0.234 126 R C 2.442 178.718 176.300 -0.039 0.000 1.123 126 R CA 1.889 57.957 56.100 -0.053 0.000 0.975 126 R CB -0.226 30.048 30.300 -0.043 0.000 0.866 126 R HN 0.484 nan 8.270 nan 0.000 0.446 127 S N -0.664 114.995 115.700 -0.068 0.000 2.399 127 S HA -0.161 4.311 4.470 0.003 0.000 0.231 127 S C 1.660 176.142 174.600 -0.198 0.000 1.022 127 S CA 0.886 58.993 58.200 -0.155 0.000 0.983 127 S CB -0.440 62.612 63.200 -0.247 0.000 0.803 127 S HN 0.454 nan 8.310 nan 0.000 0.480 128 Y N 1.807 122.120 120.300 0.021 0.000 2.397 128 Y HA 0.386 4.937 4.550 0.002 0.000 0.292 128 Y C 2.437 178.340 175.900 0.005 0.000 1.115 128 Y CA 0.346 58.467 58.100 0.035 0.000 1.208 128 Y CB -0.263 38.234 38.460 0.063 0.000 1.046 128 Y HN 0.509 nan 8.280 nan 0.000 0.552 129 G N -0.067 108.792 108.800 0.099 0.000 2.905 129 G HA2 -0.162 3.800 3.960 0.003 0.000 0.199 129 G HA3 -0.162 3.800 3.960 0.003 0.000 0.199 129 G C -0.028 174.856 174.900 -0.026 0.000 1.370 129 G CA -0.084 45.039 45.100 0.039 0.000 0.966 129 G HN 0.389 nan 8.290 nan 0.000 0.522 130 K N -0.524 119.815 120.400 -0.100 0.000 2.625 130 K HA 0.674 4.996 4.320 0.003 0.000 0.284 130 K C -1.344 174.999 176.600 -0.429 0.000 0.984 130 K CA -1.085 55.082 56.287 -0.200 0.000 0.865 130 K CB 0.966 33.387 32.500 -0.132 0.000 1.468 130 K HN 0.286 nan 8.250 nan 0.000 0.407 131 I N 3.582 123.948 120.570 -0.340 0.000 2.352 131 I HA 0.122 4.294 4.170 0.003 0.000 0.290 131 I C 1.056 176.931 176.117 -0.402 0.000 1.036 131 I CA -0.809 60.257 61.300 -0.390 0.000 1.336 131 I CB 0.726 38.618 38.000 -0.180 0.000 1.407 131 I HN 0.653 nan 8.210 nan 0.000 0.497 132 H N 5.763 124.608 119.070 -0.374 0.000 2.428 132 H HA 0.123 4.681 4.556 0.003 0.000 0.296 132 H C -0.028 175.187 175.328 -0.189 0.000 1.062 132 H CA 0.763 56.582 56.048 -0.381 0.000 1.350 132 H CB 0.388 29.604 29.762 -0.910 0.000 1.403 132 H HN 0.318 nan 8.280 nan 0.000 0.533 133 L N -0.141 121.022 121.223 -0.100 0.000 2.562 133 L HA 0.311 4.653 4.340 0.003 0.000 0.266 133 L C -2.035 174.874 176.870 0.066 0.000 0.949 133 L CA -0.742 54.154 54.840 0.093 0.000 0.879 133 L CB 1.676 43.886 42.059 0.251 0.000 1.278 133 L HN -0.205 nan 8.230 nan 0.000 0.404 134 F N 5.871 125.831 119.950 0.017 0.000 2.402 134 F HA 0.640 5.167 4.527 0.001 0.000 0.355 134 F C -0.146 175.652 175.800 -0.003 0.000 1.123 134 F CA -0.582 57.420 58.000 0.004 0.000 1.021 134 F CB 1.637 40.624 39.000 -0.021 0.000 1.160 134 F HN 0.610 nan 8.300 nan 0.000 0.451 135 M N 5.120 124.918 119.600 0.330 0.000 2.318 135 M HA 0.717 5.199 4.480 0.003 0.000 0.347 135 M C -0.299 176.123 176.300 0.203 0.000 1.175 135 M CA 0.049 55.456 55.300 0.180 0.000 1.075 135 M CB 1.120 33.741 32.600 0.035 0.000 1.614 135 M HN 0.723 nan 8.290 nan 0.000 0.456 136 G N 1.845 110.685 108.800 0.066 0.000 2.749 136 G HA2 0.756 4.718 3.960 0.003 0.000 0.300 136 G HA3 0.756 4.718 3.960 0.003 0.000 0.300 136 G C -1.349 173.525 174.900 -0.042 0.000 1.352 136 G CA -0.407 44.695 45.100 0.002 0.000 0.789 136 G HN 0.947 nan 8.290 nan 0.000 0.509 137 G N -2.161 106.604 108.800 -0.057 0.000 3.222 137 G HA2 0.754 4.716 3.960 0.003 0.000 0.263 137 G HA3 0.754 4.716 3.960 0.003 0.000 0.263 137 G C -1.580 173.309 174.900 -0.019 0.000 1.312 137 G CA -0.217 44.857 45.100 -0.043 0.000 0.934 137 G HN 1.562 nan 8.290 nan 0.000 0.577 138 V N -0.578 119.331 119.914 -0.008 0.000 2.808 138 V HA 0.775 4.897 4.120 0.003 0.000 0.308 138 V C 0.520 176.571 176.094 -0.072 0.000 1.099 138 V CA 0.183 62.484 62.300 0.002 0.000 0.920 138 V CB 1.609 33.436 31.823 0.006 0.000 1.014 138 V HN 1.300 nan 8.190 nan 0.000 0.425 139 G N 3.236 111.869 108.800 -0.278 0.000 2.572 139 G HA2 0.204 4.166 3.960 0.003 0.000 0.261 139 G HA3 0.204 4.166 3.960 0.003 0.000 0.261 139 G C 0.593 175.327 174.900 -0.276 0.000 1.197 139 G CA -0.263 44.473 45.100 -0.606 0.000 0.870 139 G HN 0.786 nan 8.290 nan 0.000 0.548 140 N N 0.478 119.056 118.700 -0.202 0.000 2.205 140 N HA -0.110 4.632 4.740 0.003 0.000 0.186 140 N C 1.489 176.957 175.510 -0.070 0.000 1.015 140 N CA 1.490 54.496 53.050 -0.074 0.000 0.862 140 N CB 0.080 38.535 38.487 -0.052 0.000 0.986 140 N HN 0.735 nan 8.380 nan 0.000 0.429 141 D N -1.611 118.647 120.400 -0.237 0.000 2.358 141 D HA 0.169 4.811 4.640 0.003 0.000 0.224 141 D C 0.862 176.822 176.300 -0.566 0.000 1.123 141 D CA 0.262 53.977 54.000 -0.474 0.000 0.833 141 D CB -0.064 40.465 40.800 -0.451 0.000 0.946 141 D HN 0.206 nan 8.370 nan 0.000 0.505 142 G N 1.934 110.671 108.800 -0.104 0.000 2.157 142 G HA2 -0.269 3.693 3.960 0.003 0.000 0.248 142 G HA3 -0.269 3.693 3.960 0.003 0.000 0.248 142 G C 0.209 175.161 174.900 0.086 0.000 0.979 142 G CA 0.255 45.459 45.100 0.173 0.000 0.650 142 G HN 0.777 nan 8.290 nan 0.000 0.529 143 H N -0.243 118.825 119.070 -0.003 0.000 2.707 143 H HA 0.663 5.221 4.556 0.003 0.000 0.359 143 H C 0.242 175.559 175.328 -0.019 0.000 1.113 143 H CA -1.090 54.954 56.048 -0.006 0.000 1.422 143 H CB 0.828 30.592 29.762 0.004 0.000 1.443 143 H HN 0.435 nan 8.280 nan 0.000 0.591 144 I N 2.584 123.264 120.570 0.183 0.000 2.378 144 I HA 0.491 4.663 4.170 0.003 0.000 0.291 144 I C 0.454 176.512 176.117 -0.098 0.000 0.992 144 I CA 0.257 61.583 61.300 0.043 0.000 1.154 144 I CB 0.430 38.421 38.000 -0.016 0.000 1.315 144 I HN 1.194 nan 8.210 nan 0.000 0.448 145 A N 5.548 128.242 122.820 -0.211 0.000 5.700 145 A HA -0.322 4.000 4.320 0.003 0.000 0.288 145 A C -0.058 177.153 177.584 -0.621 0.000 2.009 145 A CA 1.373 53.187 52.037 -0.371 0.000 0.716 145 A CB -1.318 17.546 19.000 -0.227 0.000 1.208 145 A HN 0.718 nan 8.150 nan 0.000 0.371 146 F N 1.712 121.486 119.950 -0.293 0.000 2.925 146 F HA 0.280 4.808 4.527 0.003 0.000 0.302 146 F C 0.908 176.575 175.800 -0.222 0.000 1.189 146 F CA -0.622 57.156 58.000 -0.370 0.000 1.346 146 F CB 0.038 38.908 39.000 -0.216 0.000 0.954 146 F HN 0.346 nan 8.300 nan 0.000 0.506 147 N N 2.196 120.877 118.700 -0.031 0.000 2.968 147 N HA 0.014 4.756 4.740 0.003 0.000 0.271 147 N C 0.358 175.896 175.510 0.046 0.000 1.174 147 N CA 0.080 53.141 53.050 0.018 0.000 1.096 147 N CB 0.318 38.812 38.487 0.011 0.000 1.403 147 N HN 0.251 nan 8.380 nan 0.000 0.522 148 E N 1.127 121.356 120.200 0.049 0.000 2.447 148 E HA 0.075 4.427 4.350 0.003 0.000 0.259 148 E C -2.082 174.501 176.600 -0.029 0.000 1.196 148 E CA -1.282 55.149 56.400 0.052 0.000 0.995 148 E CB -0.191 29.527 29.700 0.031 0.000 0.974 148 E HN 0.212 nan 8.360 nan 0.000 0.465 149 P HA -0.040 nan 4.420 nan 0.000 0.264 149 P C -0.443 176.710 177.300 -0.245 0.000 1.183 149 P CA 1.420 64.411 63.100 -0.182 0.000 0.763 149 P CB 0.348 31.918 31.700 -0.216 0.000 0.807 150 A N 1.558 124.094 122.820 -0.474 0.000 3.115 150 A HA -0.130 4.192 4.320 0.003 0.000 0.255 150 A C 0.381 177.755 177.584 -0.349 0.000 1.380 150 A CA 0.480 52.023 52.037 -0.824 0.000 0.806 150 A CB -2.393 16.339 19.000 -0.447 0.000 1.044 150 A HN 0.375 nan 8.150 nan 0.000 0.589 151 S N 0.307 115.908 115.700 -0.166 0.000 2.489 151 S HA 0.602 5.074 4.470 0.003 0.000 0.291 151 S C 0.492 175.153 174.600 0.102 0.000 1.151 151 S CA 0.351 58.549 58.200 -0.003 0.000 1.082 151 S CB 1.578 64.785 63.200 0.010 0.000 1.019 151 S HN 1.430 nan 8.310 nan 0.000 0.492 152 S N 2.195 117.960 115.700 0.108 0.000 2.552 152 S HA 0.076 4.548 4.470 0.003 0.000 0.289 152 S C 1.006 175.663 174.600 0.094 0.000 1.304 152 S CA -0.409 57.861 58.200 0.118 0.000 1.063 152 S CB -0.138 63.107 63.200 0.076 0.000 0.848 152 S HN 0.632 nan 8.310 nan 0.000 0.499 153 L N 3.736 125.015 121.223 0.093 0.000 2.610 153 L HA 0.131 4.473 4.340 0.003 0.000 0.232 153 L C 1.742 178.641 176.870 0.048 0.000 1.149 153 L CA 0.620 55.503 54.840 0.072 0.000 0.872 153 L CB -0.429 41.670 42.059 0.067 0.000 0.992 153 L HN 0.809 nan 8.230 nan 0.000 0.447 154 A N -0.901 121.945 122.820 0.043 0.000 2.589 154 A HA 0.238 4.560 4.320 0.003 0.000 0.283 154 A C 0.891 178.494 177.584 0.030 0.000 1.187 154 A CA -0.263 51.793 52.037 0.031 0.000 0.957 154 A CB 0.059 19.075 19.000 0.026 0.000 1.175 154 A HN 0.262 nan 8.150 nan 0.000 0.532 155 S N 0.385 116.106 115.700 0.035 0.000 2.579 155 S HA 0.530 5.002 4.470 0.003 0.000 0.275 155 S C 0.320 174.937 174.600 0.028 0.000 1.345 155 S CA -0.333 57.886 58.200 0.032 0.000 1.031 155 S CB 1.259 64.480 63.200 0.035 0.000 0.892 155 S HN 0.410 nan 8.310 nan 0.000 0.529 156 R N 0.254 120.773 120.500 0.031 0.000 2.843 156 R HA 0.493 4.835 4.340 0.003 0.000 0.232 156 R C -0.057 176.274 176.300 0.051 0.000 1.305 156 R CA -0.768 55.355 56.100 0.037 0.000 1.096 156 R CB 0.302 30.624 30.300 0.036 0.000 1.455 156 R HN 0.745 nan 8.270 nan 0.000 0.520 157 T N 3.050 117.650 114.554 0.075 0.000 2.902 157 T HA 0.209 4.561 4.350 0.003 0.000 0.301 157 T C 0.500 175.240 174.700 0.067 0.000 1.012 157 T CA 0.261 62.420 62.100 0.097 0.000 1.151 157 T CB 0.196 69.170 68.868 0.177 0.000 0.946 157 T HN 0.481 nan 8.240 nan 0.000 0.542 158 R N 2.053 122.583 120.500 0.051 0.000 2.764 158 R HA 0.477 4.819 4.340 0.003 0.000 0.276 158 R C -1.476 174.837 176.300 0.022 0.000 1.021 158 R CA -1.022 55.097 56.100 0.031 0.000 0.870 158 R CB 0.958 31.273 30.300 0.026 0.000 1.293 158 R HN 0.554 nan 8.270 nan 0.000 0.469 159 I N 1.060 121.633 120.570 0.005 0.000 2.472 159 I HA 0.373 4.545 4.170 0.003 0.000 0.290 159 I C -0.835 175.288 176.117 0.011 0.000 1.016 159 I CA -0.530 60.769 61.300 -0.002 0.000 1.348 159 I CB 0.812 38.787 38.000 -0.043 0.000 1.417 159 I HN 0.465 nan 8.210 nan 0.000 0.521 160 K N 4.479 124.896 120.400 0.028 0.000 2.477 160 K HA 0.416 4.738 4.320 0.003 0.000 0.255 160 K C -1.162 175.482 176.600 0.073 0.000 0.952 160 K CA -0.713 55.594 56.287 0.034 0.000 0.826 160 K CB 2.212 34.726 32.500 0.022 0.000 1.331 160 K HN 0.512 nan 8.250 nan 0.000 0.437 161 T N 2.519 117.125 114.554 0.086 0.000 2.744 161 T HA 0.392 4.744 4.350 0.003 0.000 0.291 161 T C 0.561 175.226 174.700 -0.059 0.000 0.957 161 T CA -0.603 61.554 62.100 0.095 0.000 1.002 161 T CB 0.281 69.238 68.868 0.149 0.000 0.919 161 T HN 0.221 nan 8.240 nan 0.000 0.468 162 L N 3.491 124.608 121.223 -0.176 0.000 2.461 162 L HA 0.280 4.622 4.340 0.003 0.000 0.272 162 L C 1.580 178.392 176.870 -0.097 0.000 1.197 162 L CA -0.705 54.030 54.840 -0.174 0.000 0.836 162 L CB 0.106 42.000 42.059 -0.275 0.000 1.105 162 L HN 0.687 nan 8.230 nan 0.000 0.477 163 T N -3.089 111.444 114.554 -0.035 0.000 2.868 163 T HA 0.005 4.357 4.350 0.003 0.000 0.292 163 T C 1.142 175.840 174.700 -0.004 0.000 1.028 163 T CA -0.383 61.712 62.100 -0.008 0.000 1.059 163 T CB 0.865 69.735 68.868 0.004 0.000 0.991 163 T HN 0.652 nan 8.240 nan 0.000 0.531 164 H N 0.959 119.992 119.070 -0.062 0.000 2.387 164 H HA -0.118 4.439 4.556 0.003 0.000 0.299 164 H C 1.126 176.429 175.328 -0.041 0.000 1.090 164 H CA 2.135 58.145 56.048 -0.063 0.000 1.332 164 H CB 0.014 29.741 29.762 -0.058 0.000 1.386 164 H HN 0.705 nan 8.280 nan 0.000 0.516 165 D N -0.373 120.007 120.400 -0.034 0.000 2.144 165 D HA -0.096 4.545 4.640 0.003 0.000 0.199 165 D C 1.976 178.237 176.300 -0.064 0.000 0.984 165 D CA 1.205 55.166 54.000 -0.065 0.000 0.834 165 D CB -0.322 40.467 40.800 -0.017 0.000 0.955 165 D HN 0.377 nan 8.370 nan 0.000 0.465 166 T N 0.804 115.351 114.554 -0.012 0.000 2.777 166 T HA -0.072 4.280 4.350 0.003 0.000 0.266 166 T C 2.011 176.737 174.700 0.044 0.000 1.040 166 T CA 0.736 62.887 62.100 0.085 0.000 1.141 166 T CB 0.101 69.085 68.868 0.194 0.000 0.868 166 T HN 0.145 nan 8.240 nan 0.000 0.444 167 R N 0.365 120.816 120.500 -0.083 0.000 2.092 167 R HA -0.014 4.328 4.340 0.003 0.000 0.231 167 R C 2.481 178.683 176.300 -0.162 0.000 1.119 167 R CA 0.888 56.899 56.100 -0.148 0.000 0.970 167 R CB -0.659 29.491 30.300 -0.249 0.000 0.864 167 R HN 0.232 nan 8.270 nan 0.000 0.440 168 V N 1.133 120.901 119.914 -0.245 0.000 2.295 168 V HA -0.250 3.872 4.120 0.003 0.000 0.246 168 V C 2.472 178.525 176.094 -0.068 0.000 1.049 168 V CA 2.008 64.193 62.300 -0.192 0.000 1.024 168 V CB -0.702 30.986 31.823 -0.225 0.000 0.648 168 V HN 0.408 nan 8.190 nan 0.000 0.447 169 A N 0.396 123.200 122.820 -0.027 0.000 1.908 169 A HA -0.237 4.085 4.320 0.003 0.000 0.218 169 A C 1.954 179.583 177.584 0.076 0.000 1.181 169 A CA 2.275 54.325 52.037 0.022 0.000 0.627 169 A CB -0.685 18.345 19.000 0.050 0.000 0.818 169 A HN 0.598 nan 8.150 nan 0.000 0.445 170 N N 0.200 119.002 118.700 0.170 0.000 2.457 170 N HA -0.073 4.669 4.740 0.003 0.000 0.180 170 N C 1.739 177.460 175.510 0.351 0.000 1.050 170 N CA 1.190 54.458 53.050 0.364 0.000 0.906 170 N CB -0.297 38.487 38.487 0.496 0.000 0.968 170 N HN 0.622 nan 8.380 nan 0.000 0.445 171 S N 0.245 116.033 115.700 0.145 0.000 2.469 171 S HA -0.141 4.331 4.470 0.003 0.000 0.238 171 S C 1.824 176.515 174.600 0.151 0.000 0.998 171 S CA 0.474 58.763 58.200 0.149 0.000 0.957 171 S CB -0.174 63.033 63.200 0.013 0.000 0.764 171 S HN 0.265 nan 8.310 nan 0.000 0.514 172 R N -0.165 120.324 120.500 -0.017 0.000 2.200 172 R HA -0.024 4.318 4.340 0.003 0.000 0.234 172 R C 0.747 176.914 176.300 -0.222 0.000 1.127 172 R CA 1.363 57.342 56.100 -0.202 0.000 0.989 172 R CB -0.281 29.762 30.300 -0.428 0.000 0.869 172 R HN 0.544 nan 8.270 nan 0.000 0.459 173 F N -1.422 118.659 119.950 0.219 0.000 2.776 173 F HA 0.167 4.696 4.527 0.003 0.000 0.300 173 F C 0.221 175.960 175.800 -0.102 0.000 1.116 173 F CA 0.076 58.131 58.000 0.091 0.000 1.375 173 F CB 0.454 39.524 39.000 0.116 0.000 1.109 173 F HN -0.122 nan 8.300 nan 0.000 0.585 174 F N 0.413 120.480 119.950 0.195 0.000 2.893 174 F HA 0.272 4.801 4.527 0.003 0.000 0.340 174 F C 0.134 175.980 175.800 0.076 0.000 1.300 174 F CA -1.166 56.913 58.000 0.132 0.000 1.227 174 F CB -0.575 38.460 39.000 0.059 0.000 1.044 174 F HN -0.086 nan 8.300 nan 0.000 0.512 175 D N 0.895 121.394 120.400 0.165 0.000 2.837 175 D HA -0.308 4.334 4.640 0.003 0.000 0.230 175 D C 0.112 176.464 176.300 0.086 0.000 1.152 175 D CA 0.882 54.944 54.000 0.103 0.000 0.736 175 D CB -1.200 39.657 40.800 0.094 0.000 1.084 175 D HN 0.684 nan 8.370 nan 0.000 0.429 176 N N -0.283 118.468 118.700 0.086 0.000 2.725 176 N HA -0.221 4.521 4.740 0.003 0.000 0.249 176 N C -0.605 174.933 175.510 0.048 0.000 1.103 176 N CA 0.914 53.993 53.050 0.048 0.000 0.707 176 N CB -0.467 38.032 38.487 0.021 0.000 1.043 176 N HN 0.346 nan 8.380 nan 0.000 0.553 177 D N 0.847 121.293 120.400 0.077 0.000 2.477 177 D HA 0.229 4.871 4.640 0.003 0.000 0.239 177 D C 0.841 177.137 176.300 -0.007 0.000 1.102 177 D CA -0.399 53.627 54.000 0.043 0.000 0.901 177 D CB 1.300 42.140 40.800 0.066 0.000 1.026 177 D HN -0.041 nan 8.370 nan 0.000 0.515 178 V N 4.633 124.522 119.914 -0.042 0.000 2.453 178 V HA -0.221 3.901 4.120 0.003 0.000 0.252 178 V C 1.415 177.421 176.094 -0.147 0.000 1.068 178 V CA 1.728 63.961 62.300 -0.112 0.000 1.070 178 V CB -0.312 31.447 31.823 -0.107 0.000 0.664 178 V HN 0.516 nan 8.190 nan 0.000 0.461 179 N N -0.098 118.547 118.700 -0.092 0.000 2.520 179 N HA -0.112 4.630 4.740 0.003 0.000 0.185 179 N C 1.639 177.060 175.510 -0.147 0.000 1.068 179 N CA 1.123 54.113 53.050 -0.101 0.000 0.911 179 N CB -0.126 38.331 38.487 -0.051 0.000 0.961 179 N HN 0.692 nan 8.380 nan 0.000 0.446 180 Q N 0.039 119.739 119.800 -0.166 0.000 2.408 180 Q HA 0.140 4.481 4.340 0.003 0.000 0.205 180 Q C -0.002 175.644 176.000 -0.589 0.000 0.919 180 Q CA 0.073 55.759 55.803 -0.194 0.000 0.932 180 Q CB 0.818 29.581 28.738 0.043 0.000 1.058 180 Q HN 0.040 nan 8.270 nan 0.000 0.517 181 V N 3.529 122.999 119.914 -0.739 0.000 2.508 181 V HA 0.115 4.237 4.120 0.003 0.000 0.281 181 V C -2.082 173.559 176.094 -0.756 0.000 1.041 181 V CA -1.510 60.127 62.300 -1.106 0.000 1.016 181 V CB 0.491 31.868 31.823 -0.743 0.000 0.984 181 V HN 0.049 nan 8.190 nan 0.000 0.478 182 P HA 0.088 nan 4.420 nan 0.000 0.266 182 P C 0.425 177.448 177.300 -0.461 0.000 1.193 182 P CA 0.087 62.857 63.100 -0.550 0.000 0.770 182 P CB 0.556 31.931 31.700 -0.541 0.000 0.836 183 K N 1.062 121.157 120.400 -0.508 0.000 2.361 183 K HA 0.046 4.368 4.320 0.003 0.000 0.196 183 K C -0.056 176.002 176.600 -0.904 0.000 1.039 183 K CA 0.835 56.672 56.287 -0.750 0.000 1.001 183 K CB 0.065 31.959 32.500 -1.010 0.000 0.795 183 K HN 0.480 nan 8.250 nan 0.000 0.495 184 Y N -0.417 119.793 120.300 -0.150 0.000 2.602 184 Y HA 0.631 5.182 4.550 0.003 0.000 0.342 184 Y C -0.334 175.467 175.900 -0.165 0.000 1.029 184 Y CA -1.536 56.474 58.100 -0.151 0.000 1.080 184 Y CB 1.901 40.300 38.460 -0.101 0.000 1.284 184 Y HN -0.190 nan 8.280 nan 0.000 0.485 185 A N 1.312 124.112 122.820 -0.034 0.000 2.594 185 A HA 0.788 5.110 4.320 0.003 0.000 0.295 185 A C -2.012 175.570 177.584 -0.004 0.000 1.071 185 A CA -0.824 51.153 52.037 -0.099 0.000 0.685 185 A CB 1.278 20.014 19.000 -0.441 0.000 1.285 185 A HN 0.694 nan 8.150 nan 0.000 0.405 186 L N 1.228 122.465 121.223 0.023 0.000 2.289 186 L HA 0.731 5.073 4.340 0.003 0.000 0.285 186 L C 0.242 177.156 176.870 0.073 0.000 1.049 186 L CA -0.342 54.512 54.840 0.023 0.000 0.804 186 L CB 1.720 43.766 42.059 -0.022 0.000 1.195 186 L HN 0.791 nan 8.230 nan 0.000 0.428 187 T N 1.963 116.564 114.554 0.080 0.000 2.933 187 T HA 0.468 4.820 4.350 0.003 0.000 0.305 187 T C -0.457 174.293 174.700 0.083 0.000 1.092 187 T CA -0.564 61.598 62.100 0.105 0.000 1.008 187 T CB 1.554 70.512 68.868 0.150 0.000 1.102 187 T HN 0.352 nan 8.240 nan 0.000 0.469 188 V N 2.764 122.739 119.914 0.102 0.000 2.963 188 V HA 0.752 4.874 4.120 0.003 0.000 0.306 188 V C 1.099 177.210 176.094 0.029 0.000 1.077 188 V CA 0.036 62.402 62.300 0.110 0.000 1.124 188 V CB 0.005 31.907 31.823 0.132 0.000 0.987 188 V HN 1.039 nan 8.190 nan 0.000 0.487 189 G N 1.042 109.858 108.800 0.026 0.000 2.535 189 G HA2 0.433 4.395 3.960 0.003 0.000 0.303 189 G HA3 0.433 4.395 3.960 0.003 0.000 0.303 189 G C 0.685 175.571 174.900 -0.023 0.000 1.237 189 G CA -0.199 44.905 45.100 0.008 0.000 0.986 189 G HN 0.812 nan 8.290 nan 0.000 0.494 190 V N 0.980 120.890 119.914 -0.007 0.000 2.343 190 V HA -0.084 4.038 4.120 0.003 0.000 0.247 190 V C 3.031 179.125 176.094 0.000 0.000 1.051 190 V CA 2.431 64.726 62.300 -0.008 0.000 1.036 190 V CB -0.946 30.892 31.823 0.024 0.000 0.654 190 V HN 0.826 nan 8.190 nan 0.000 0.451 191 G N -0.264 108.543 108.800 0.013 0.000 2.422 191 G HA2 -0.224 3.738 3.960 0.003 0.000 0.218 191 G HA3 -0.224 3.738 3.960 0.003 0.000 0.218 191 G C 1.674 176.581 174.900 0.011 0.000 1.146 191 G CA 1.486 46.596 45.100 0.017 0.000 0.769 191 G HN 0.480 nan 8.290 nan 0.000 0.547 192 T N 1.488 116.042 114.554 0.001 0.000 2.684 192 T HA -0.075 4.277 4.350 0.003 0.000 0.267 192 T C 2.408 177.100 174.700 -0.014 0.000 1.036 192 T CA 1.036 63.136 62.100 -0.000 0.000 1.148 192 T CB -0.227 68.650 68.868 0.014 0.000 0.863 192 T HN 0.158 nan 8.240 nan 0.000 0.436 193 L N 0.274 121.446 121.223 -0.084 0.000 2.093 193 L HA 0.023 4.365 4.340 0.003 0.000 0.208 193 L C 2.420 179.302 176.870 0.019 0.000 1.085 193 L CA 0.948 55.693 54.840 -0.160 0.000 0.755 193 L CB -0.526 41.364 42.059 -0.283 0.000 0.904 193 L HN 0.232 nan 8.230 nan 0.000 0.435 194 L N -0.552 120.717 121.223 0.077 0.000 2.275 194 L HA -0.189 4.153 4.340 0.003 0.000 0.215 194 L C 1.680 178.643 176.870 0.154 0.000 1.119 194 L CA 0.665 55.628 54.840 0.205 0.000 0.790 194 L CB -0.450 41.674 42.059 0.108 0.000 0.919 194 L HN 0.274 nan 8.230 nan 0.000 0.443 195 D N 0.416 120.870 120.400 0.090 0.000 2.347 195 D HA 0.053 4.695 4.640 0.003 0.000 0.215 195 D C 1.041 177.396 176.300 0.091 0.000 0.976 195 D CA 0.356 54.389 54.000 0.055 0.000 0.884 195 D CB 0.089 40.900 40.800 0.017 0.000 0.915 195 D HN 0.222 nan 8.370 nan 0.000 0.526 196 A N 0.785 123.711 122.820 0.177 0.000 2.445 196 A HA 0.041 4.363 4.320 0.003 0.000 0.242 196 A C 1.446 179.192 177.584 0.269 0.000 1.075 196 A CA -0.197 51.953 52.037 0.189 0.000 0.777 196 A CB 0.579 19.724 19.000 0.242 0.000 1.013 196 A HN 0.086 nan 8.150 nan 0.000 0.493 197 E N 0.432 120.735 120.200 0.172 0.000 2.106 197 E HA -0.115 4.237 4.350 0.003 0.000 0.192 197 E C 0.446 177.238 176.600 0.320 0.000 0.984 197 E CA 1.343 57.866 56.400 0.205 0.000 0.806 197 E CB 0.131 29.937 29.700 0.178 0.000 0.750 197 E HN 0.735 nan 8.360 nan 0.000 0.458 198 E N -0.427 119.928 120.200 0.260 0.000 2.321 198 E HA 0.337 4.689 4.350 0.003 0.000 0.278 198 E C -1.875 174.763 176.600 0.063 0.000 0.902 198 E CA -0.680 55.844 56.400 0.207 0.000 0.758 198 E CB 2.278 32.117 29.700 0.233 0.000 1.213 198 E HN -0.055 nan 8.360 nan 0.000 0.426 199 V N 4.878 124.719 119.914 -0.121 0.000 2.487 199 V HA 0.447 4.569 4.120 0.003 0.000 0.298 199 V C -0.286 175.788 176.094 -0.035 0.000 1.028 199 V CA -0.655 61.573 62.300 -0.119 0.000 0.860 199 V CB 1.588 33.197 31.823 -0.356 0.000 0.991 199 V HN 0.792 nan 8.190 nan 0.000 0.427 200 M N 6.478 126.102 119.600 0.040 0.000 2.085 200 M HA 0.577 5.059 4.480 0.003 0.000 0.309 200 M C -1.748 174.557 176.300 0.007 0.000 0.947 200 M CA -0.467 54.857 55.300 0.039 0.000 0.918 200 M CB 0.909 33.583 32.600 0.123 0.000 1.504 200 M HN 0.418 nan 8.290 nan 0.000 0.420 201 I N 6.323 126.869 120.570 -0.039 0.000 2.336 201 I HA 0.362 4.534 4.170 0.003 0.000 0.292 201 I C -0.419 175.659 176.117 -0.066 0.000 0.991 201 I CA -0.620 60.650 61.300 -0.051 0.000 1.227 201 I CB 1.297 39.259 38.000 -0.062 0.000 1.366 201 I HN 0.763 nan 8.210 nan 0.000 0.466 202 L N 6.564 127.754 121.223 -0.056 0.000 2.292 202 L HA 0.552 4.894 4.340 0.003 0.000 0.284 202 L C -0.378 176.457 176.870 -0.058 0.000 1.065 202 L CA -0.749 54.054 54.840 -0.061 0.000 0.806 202 L CB 1.443 43.470 42.059 -0.054 0.000 1.175 202 L HN 0.224 nan 8.230 nan 0.000 0.431 203 V N 5.328 125.202 119.914 -0.067 0.000 2.447 203 V HA 0.485 4.607 4.120 0.003 0.000 0.292 203 V C -0.233 175.833 176.094 -0.045 0.000 1.021 203 V CA -0.361 61.906 62.300 -0.054 0.000 0.850 203 V CB 1.851 33.633 31.823 -0.069 0.000 1.005 203 V HN 0.540 nan 8.190 nan 0.000 0.426 204 L N 3.999 125.208 121.223 -0.024 0.000 2.386 204 L HA 0.972 5.314 4.340 0.003 0.000 0.271 204 L C 0.496 177.364 176.870 -0.004 0.000 0.993 204 L CA -0.453 54.378 54.840 -0.014 0.000 0.819 204 L CB 2.056 44.114 42.059 -0.001 0.000 1.294 204 L HN 0.921 nan 8.230 nan 0.000 0.414 205 G N 1.069 109.866 108.800 -0.005 0.000 2.690 205 G HA2 -0.197 3.765 3.960 0.003 0.000 0.686 205 G HA3 -0.197 3.765 3.960 0.003 0.000 0.686 205 G C 0.500 175.400 174.900 0.001 0.000 1.277 205 G CA -0.144 44.956 45.100 0.001 0.000 0.799 205 G HN 0.881 nan 8.290 nan 0.000 0.613 206 S N -0.048 115.654 115.700 0.003 0.000 2.419 206 S HA -0.187 4.285 4.470 0.003 0.000 0.233 206 S C 2.122 176.729 174.600 0.011 0.000 1.016 206 S CA 1.869 60.072 58.200 0.005 0.000 0.974 206 S CB -0.166 63.038 63.200 0.006 0.000 0.786 206 S HN 1.388 nan 8.310 nan 0.000 0.492 207 Q N 1.109 120.916 119.800 0.012 0.000 2.364 207 Q HA 0.004 4.346 4.340 0.003 0.000 0.207 207 Q C 0.852 176.866 176.000 0.024 0.000 0.970 207 Q CA 0.979 56.792 55.803 0.017 0.000 0.888 207 Q CB -0.391 28.354 28.738 0.011 0.000 0.951 207 Q HN 0.437 nan 8.270 nan 0.000 0.469 208 K N 0.083 120.494 120.400 0.018 0.000 2.358 208 K HA 0.349 4.671 4.320 0.003 0.000 0.200 208 K C 1.626 178.239 176.600 0.023 0.000 1.030 208 K CA 0.576 56.877 56.287 0.023 0.000 1.097 208 K CB 0.519 33.022 32.500 0.005 0.000 0.862 208 K HN 0.217 nan 8.250 nan 0.000 0.534 209 A N 1.574 124.404 122.820 0.016 0.000 1.883 209 A HA -0.117 4.205 4.320 0.003 0.000 0.217 209 A C 2.139 179.720 177.584 -0.006 0.000 1.186 209 A CA 1.233 53.271 52.037 0.001 0.000 0.624 209 A CB -0.556 18.445 19.000 0.000 0.000 0.822 209 A HN 0.201 nan 8.150 nan 0.000 0.444 210 L N -1.013 120.224 121.223 0.023 0.000 2.093 210 L HA -0.167 4.175 4.340 0.003 0.000 0.208 210 L C 3.050 179.875 176.870 -0.075 0.000 1.085 210 L CA 0.932 55.765 54.840 -0.012 0.000 0.755 210 L CB -0.492 41.629 42.059 0.103 0.000 0.904 210 L HN 0.461 nan 8.230 nan 0.000 0.435 211 A N -0.313 122.575 122.820 0.114 0.000 1.930 211 A HA -0.154 4.168 4.320 0.003 0.000 0.217 211 A C 2.273 179.863 177.584 0.011 0.000 1.175 211 A CA 1.063 53.210 52.037 0.184 0.000 0.627 211 A CB -0.504 18.635 19.000 0.233 0.000 0.815 211 A HN 0.350 nan 8.150 nan 0.000 0.443 212 L N -0.557 120.655 121.223 -0.019 0.000 2.093 212 L HA -0.192 4.149 4.340 0.003 0.000 0.208 212 L C 2.767 179.591 176.870 -0.077 0.000 1.085 212 L CA 2.069 56.882 54.840 -0.046 0.000 0.755 212 L CB -0.451 41.581 42.059 -0.046 0.000 0.904 212 L HN 0.670 nan 8.230 nan 0.000 0.435 213 Q N -0.342 119.393 119.800 -0.109 0.000 2.084 213 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 213 Q C 2.102 177.979 176.000 -0.206 0.000 0.978 213 Q CA 1.783 57.505 55.803 -0.135 0.000 0.844 213 Q CB 0.006 28.654 28.738 -0.150 0.000 0.898 213 Q HN 0.573 nan 8.270 nan 0.000 0.426 214 A N 0.855 123.468 122.820 -0.346 0.000 1.877 214 A HA -0.092 4.230 4.320 0.003 0.000 0.216 214 A C 2.302 179.769 177.584 -0.196 0.000 1.186 214 A CA 1.682 53.445 52.037 -0.456 0.000 0.620 214 A CB -0.981 17.465 19.000 -0.924 0.000 0.822 214 A HN 0.558 nan 8.150 nan 0.000 0.443 215 A N -0.816 121.944 122.820 -0.100 0.000 1.933 215 A HA 0.041 4.363 4.320 0.003 0.000 0.218 215 A C 2.196 179.765 177.584 -0.025 0.000 1.175 215 A CA 1.985 54.004 52.037 -0.030 0.000 0.628 215 A CB -0.653 18.339 19.000 -0.013 0.000 0.814 215 A HN 0.398 nan 8.150 nan 0.000 0.444 216 V N -0.655 119.241 119.914 -0.030 0.000 2.436 216 V HA -0.064 4.058 4.120 0.003 0.000 0.240 216 V C 1.957 178.061 176.094 0.016 0.000 1.040 216 V CA 1.705 64.018 62.300 0.022 0.000 1.052 216 V CB -0.551 31.310 31.823 0.064 0.000 0.707 216 V HN 0.606 nan 8.190 nan 0.000 0.469 217 E N 0.234 120.417 120.200 -0.028 0.000 2.476 217 E HA 0.230 4.582 4.350 0.003 0.000 0.199 217 E C 1.129 177.685 176.600 -0.073 0.000 1.021 217 E CA 0.293 56.668 56.400 -0.042 0.000 0.907 217 E CB 0.496 30.169 29.700 -0.045 0.000 0.974 217 E HN 0.578 nan 8.360 nan 0.000 0.489 218 G N 1.111 109.848 108.800 -0.105 0.000 2.535 218 G HA2 0.258 4.220 3.960 0.003 0.000 0.282 218 G HA3 0.258 4.220 3.960 0.003 0.000 0.282 218 G C 0.230 175.088 174.900 -0.069 0.000 1.350 218 G CA -0.477 44.547 45.100 -0.127 0.000 1.039 218 G HN 0.319 nan 8.290 nan 0.000 0.509 219 C N -1.824 117.443 119.300 -0.055 0.000 2.325 219 C HA 0.726 5.188 4.460 0.003 0.000 0.370 219 C C 0.569 175.567 174.990 0.013 0.000 1.217 219 C CA -1.138 57.871 59.018 -0.015 0.000 2.254 219 C CB 0.740 28.477 27.740 -0.006 0.000 2.282 219 C HN 0.474 nan 8.230 nan 0.000 0.564 220 V N 3.991 123.919 119.914 0.024 0.000 2.521 220 V HA 0.341 4.463 4.120 0.003 0.000 0.286 220 V C 0.177 176.308 176.094 0.061 0.000 1.034 220 V CA 0.892 63.219 62.300 0.045 0.000 1.045 220 V CB -0.259 31.584 31.823 0.033 0.000 0.974 220 V HN 1.161 nan 8.190 nan 0.000 0.480 221 N N 1.307 120.072 118.700 0.109 0.000 2.859 221 N HA 0.259 5.001 4.740 0.003 0.000 0.250 221 N C 0.085 175.741 175.510 0.242 0.000 1.341 221 N CA -0.634 52.504 53.050 0.147 0.000 0.881 221 N CB 0.850 39.452 38.487 0.191 0.000 1.516 221 N HN 0.679 nan 8.380 nan 0.000 0.503 222 H N -0.124 119.003 119.070 0.094 0.000 2.539 222 H HA 0.243 4.800 4.556 0.003 0.000 0.267 222 H C 0.439 175.810 175.328 0.072 0.000 0.982 222 H CA -0.386 55.709 56.048 0.078 0.000 1.146 222 H CB 0.173 29.966 29.762 0.051 0.000 1.382 222 H HN 0.304 nan 8.280 nan 0.000 0.577 223 M N 0.256 120.017 119.600 0.268 0.000 2.193 223 M HA -0.013 4.469 4.480 0.003 0.000 0.265 223 M C -0.267 175.974 176.300 -0.097 0.000 1.071 223 M CA 0.744 56.056 55.300 0.019 0.000 1.140 223 M CB -0.455 32.211 32.600 0.110 0.000 1.369 223 M HN 0.405 nan 8.290 nan 0.000 0.423 224 W N 1.314 122.651 121.300 0.061 0.000 2.313 224 W HA 0.291 4.952 4.660 0.002 0.000 0.315 224 W C 1.363 177.914 176.519 0.053 0.000 0.917 224 W CA -0.420 56.951 57.345 0.043 0.000 1.626 224 W CB -0.324 29.154 29.460 0.029 0.000 1.574 224 W HN 0.235 nan 8.180 nan 0.000 0.395 225 T N -1.929 112.740 114.554 0.192 0.000 2.946 225 T HA -0.278 4.074 4.350 0.003 0.000 0.271 225 T C 1.687 176.465 174.700 0.130 0.000 1.104 225 T CA 1.012 63.201 62.100 0.148 0.000 1.114 225 T CB -0.057 68.871 68.868 0.100 0.000 0.867 225 T HN 0.271 nan 8.240 nan 0.000 0.513 226 I N 2.927 123.589 120.570 0.153 0.000 2.700 226 I HA -0.114 4.058 4.170 0.003 0.000 0.261 226 I C 2.350 178.520 176.117 0.088 0.000 1.219 226 I CA 0.997 62.359 61.300 0.103 0.000 1.463 226 I CB -0.473 37.594 38.000 0.111 0.000 1.092 226 I HN 0.462 nan 8.210 nan 0.000 0.452 227 S N -0.496 115.278 115.700 0.122 0.000 2.507 227 S HA -0.205 4.267 4.470 0.003 0.000 0.235 227 S C 2.317 176.961 174.600 0.073 0.000 0.988 227 S CA 0.680 58.932 58.200 0.086 0.000 0.944 227 S CB -1.923 61.338 63.200 0.102 0.000 0.762 227 S HN 0.718 nan 8.310 nan 0.000 0.526 228 C N 1.026 120.373 119.300 0.077 0.000 2.419 228 C HA 0.148 4.610 4.460 0.003 0.000 0.283 228 C C 2.340 177.375 174.990 0.076 0.000 1.373 228 C CA 0.008 59.068 59.018 0.071 0.000 1.781 228 C CB -1.955 25.822 27.740 0.063 0.000 1.886 228 C HN 0.599 nan 8.230 nan 0.000 0.520 229 L N 0.716 121.975 121.223 0.059 0.000 2.261 229 L HA -0.192 4.150 4.340 0.003 0.000 0.216 229 L C 2.990 179.916 176.870 0.093 0.000 1.114 229 L CA 1.625 56.504 54.840 0.065 0.000 0.777 229 L CB -0.827 41.242 42.059 0.016 0.000 0.910 229 L HN 0.496 nan 8.230 nan 0.000 0.440 230 Q N -0.107 119.736 119.800 0.071 0.000 2.364 230 Q HA -0.099 4.242 4.340 0.003 0.000 0.207 230 Q C 1.973 178.015 176.000 0.070 0.000 0.970 230 Q CA 0.918 56.761 55.803 0.066 0.000 0.888 230 Q CB 0.048 28.813 28.738 0.046 0.000 0.951 230 Q HN 0.589 nan 8.270 nan 0.000 0.469 231 L N -0.623 120.647 121.223 0.079 0.000 2.585 231 L HA 0.115 4.457 4.340 0.003 0.000 0.226 231 L C 0.933 177.844 176.870 0.067 0.000 1.113 231 L CA -0.170 54.707 54.840 0.061 0.000 0.876 231 L CB 0.048 42.137 42.059 0.050 0.000 1.072 231 L HN 0.221 nan 8.230 nan 0.000 0.468 232 H N 2.522 121.609 119.070 0.028 0.000 2.502 232 H HA 0.172 4.732 4.556 0.006 0.000 0.327 232 H C -1.538 173.816 175.328 0.042 0.000 1.099 232 H CA -1.540 54.527 56.048 0.033 0.000 1.323 232 H CB 2.091 31.871 29.762 0.031 0.000 1.450 232 H HN -0.095 nan 8.280 nan 0.000 0.502 233 P HA -0.011 nan 4.420 nan 0.000 0.229 233 P C -0.102 177.303 177.300 0.175 0.000 1.160 233 P CA 0.805 63.913 63.100 0.012 0.000 0.777 233 P CB 0.794 32.450 31.700 -0.074 0.000 0.814 234 K N 0.093 120.760 120.400 0.445 0.000 2.865 234 K HA 0.552 4.874 4.320 0.003 0.000 0.215 234 K C -1.428 175.325 176.600 0.255 0.000 1.120 234 K CA -0.432 56.054 56.287 0.332 0.000 1.037 234 K CB 0.854 33.524 32.500 0.284 0.000 1.233 234 K HN -0.099 nan 8.250 nan 0.000 0.577 235 A N 3.619 126.530 122.820 0.152 0.000 2.355 235 A HA 0.812 5.134 4.320 0.003 0.000 0.324 235 A C -0.828 176.757 177.584 0.001 0.000 1.117 235 A CA -0.749 51.291 52.037 0.005 0.000 0.785 235 A CB 0.714 19.705 19.000 -0.015 0.000 1.254 235 A HN 0.585 nan 8.150 nan 0.000 0.453 236 I N 1.836 122.381 120.570 -0.043 0.000 2.569 236 I HA 0.338 4.510 4.170 0.003 0.000 0.290 236 I C -0.714 175.319 176.117 -0.141 0.000 1.088 236 I CA -0.189 61.054 61.300 -0.094 0.000 1.047 236 I CB 2.207 40.162 38.000 -0.075 0.000 1.237 236 I HN 0.592 nan 8.210 nan 0.000 0.421 237 M N 6.157 125.624 119.600 -0.222 0.000 2.167 237 M HA 0.465 4.947 4.480 0.003 0.000 0.333 237 M C -1.002 175.109 176.300 -0.314 0.000 1.030 237 M CA -0.863 54.301 55.300 -0.227 0.000 0.963 237 M CB 2.158 34.622 32.600 -0.228 0.000 1.589 237 M HN 0.193 nan 8.290 nan 0.000 0.431 238 V N 3.249 123.001 119.914 -0.269 0.000 2.328 238 V HA 0.371 4.493 4.120 0.003 0.000 0.278 238 V C -0.325 175.631 176.094 -0.229 0.000 1.021 238 V CA -0.574 61.523 62.300 -0.338 0.000 0.838 238 V CB 0.746 32.415 31.823 -0.256 0.000 0.999 238 V HN 0.974 nan 8.190 nan 0.000 0.447 239 C N 3.872 123.026 119.300 -0.243 0.000 2.529 239 C HA 0.728 5.190 4.460 0.003 0.000 0.329 239 C C 0.104 175.018 174.990 -0.126 0.000 1.194 239 C CA -0.890 58.031 59.018 -0.161 0.000 1.779 239 C CB 1.591 29.237 27.740 -0.157 0.000 2.322 239 C HN 0.930 nan 8.230 nan 0.000 0.500 240 D N 0.286 120.638 120.400 -0.081 0.000 2.466 240 D HA 0.158 4.800 4.640 0.003 0.000 0.262 240 D C 0.772 177.043 176.300 -0.048 0.000 1.177 240 D CA -0.573 53.394 54.000 -0.056 0.000 1.035 240 D CB 0.360 41.140 40.800 -0.033 0.000 1.105 240 D HN 0.747 nan 8.370 nan 0.000 0.551 241 E N -0.469 119.712 120.200 -0.033 0.000 2.031 241 E HA -0.109 4.243 4.350 0.003 0.000 0.193 241 E C -0.863 175.726 176.600 -0.019 0.000 0.994 241 E CA 0.873 57.258 56.400 -0.024 0.000 0.800 241 E CB -0.932 28.759 29.700 -0.015 0.000 0.752 241 E HN 0.304 nan 8.360 nan 0.000 0.447 242 P HA -0.179 nan 4.420 nan 0.000 0.217 242 P C 1.450 178.743 177.300 -0.012 0.000 1.148 242 P CA 2.059 65.153 63.100 -0.009 0.000 0.828 242 P CB -0.149 31.547 31.700 -0.005 0.000 0.783 243 S N -1.572 114.116 115.700 -0.020 0.000 2.474 243 S HA -0.102 4.370 4.470 0.003 0.000 0.235 243 S C 1.653 176.237 174.600 -0.027 0.000 0.997 243 S CA 1.560 59.746 58.200 -0.024 0.000 0.949 243 S CB -1.750 61.428 63.200 -0.036 0.000 0.766 243 S HN 0.298 nan 8.310 nan 0.000 0.517 244 T N -1.505 113.035 114.554 -0.024 0.000 3.086 244 T HA 0.321 4.673 4.350 0.003 0.000 0.250 244 T C 1.526 176.224 174.700 -0.004 0.000 1.074 244 T CA -0.261 61.830 62.100 -0.015 0.000 0.988 244 T CB -0.269 68.593 68.868 -0.010 0.000 0.988 244 T HN 0.122 nan 8.240 nan 0.000 0.530 245 M N 1.526 121.123 119.600 -0.006 0.000 2.279 245 M HA 0.051 4.533 4.480 0.003 0.000 0.264 245 M C 1.632 177.928 176.300 -0.006 0.000 1.062 245 M CA 1.165 56.463 55.300 -0.004 0.000 1.099 245 M CB -0.773 31.826 32.600 -0.003 0.000 1.394 245 M HN 0.328 nan 8.290 nan 0.000 0.426 246 E N 0.190 120.383 120.200 -0.011 0.000 2.479 246 E HA 0.226 4.578 4.350 0.003 0.000 0.193 246 E C 0.656 177.243 176.600 -0.021 0.000 1.049 246 E CA 0.011 56.400 56.400 -0.020 0.000 0.870 246 E CB 0.267 29.948 29.700 -0.032 0.000 0.944 246 E HN 0.456 nan 8.360 nan 0.000 0.492 247 L N 1.038 122.258 121.223 -0.006 0.000 2.456 247 L HA 0.186 4.528 4.340 0.003 0.000 0.257 247 L C 0.850 177.723 176.870 0.005 0.000 1.162 247 L CA -0.297 54.547 54.840 0.008 0.000 0.808 247 L CB 0.546 42.633 42.059 0.047 0.000 1.136 247 L HN -0.280 nan 8.230 nan 0.000 0.466 248 K N 0.153 120.554 120.400 0.001 0.000 2.202 248 K HA 0.114 4.436 4.320 0.003 0.000 0.264 248 K C 0.941 177.541 176.600 -0.000 0.000 1.010 248 K CA -0.533 55.749 56.287 -0.009 0.000 0.940 248 K CB 1.499 33.984 32.500 -0.025 0.000 0.983 248 K HN 0.315 nan 8.250 nan 0.000 0.475 249 V N 3.182 123.094 119.914 -0.004 0.000 2.282 249 V HA -0.332 3.790 4.120 0.003 0.000 0.249 249 V C 2.300 178.393 176.094 -0.003 0.000 1.057 249 V CA 2.122 64.422 62.300 0.000 0.000 1.032 249 V CB -0.700 31.121 31.823 -0.004 0.000 0.645 249 V HN 0.854 nan 8.190 nan 0.000 0.447 250 K N -0.279 120.109 120.400 -0.020 0.000 2.147 250 K HA -0.175 4.147 4.320 0.003 0.000 0.205 250 K C 1.952 178.520 176.600 -0.054 0.000 1.049 250 K CA 1.981 58.247 56.287 -0.034 0.000 0.936 250 K CB -0.744 31.724 32.500 -0.054 0.000 0.722 250 K HN 0.434 nan 8.250 nan 0.000 0.446 251 T N 1.916 116.434 114.554 -0.060 0.000 2.701 251 T HA -0.096 4.256 4.350 0.003 0.000 0.263 251 T C 1.722 176.405 174.700 -0.027 0.000 1.040 251 T CA 1.184 63.222 62.100 -0.104 0.000 1.147 251 T CB -0.213 68.648 68.868 -0.012 0.000 0.865 251 T HN 0.144 nan 8.240 nan 0.000 0.426 252 L N 1.353 122.630 121.223 0.090 0.000 2.093 252 L HA 0.087 4.429 4.340 0.003 0.000 0.208 252 L C 2.482 179.413 176.870 0.102 0.000 1.085 252 L CA 1.612 56.550 54.840 0.164 0.000 0.755 252 L CB -0.578 41.541 42.059 0.101 0.000 0.904 252 L HN 0.074 nan 8.230 nan 0.000 0.435 253 R N -1.858 118.669 120.500 0.045 0.000 2.091 253 R HA -0.265 4.077 4.340 0.003 0.000 0.238 253 R C 2.381 178.697 176.300 0.026 0.000 1.136 253 R CA 2.021 58.139 56.100 0.030 0.000 0.959 253 R CB -0.638 29.673 30.300 0.019 0.000 0.856 253 R HN 0.480 nan 8.270 nan 0.000 0.437 254 Y N 0.407 120.611 120.300 -0.160 0.000 2.114 254 Y HA -0.241 4.311 4.550 0.003 0.000 0.284 254 Y C 1.764 177.558 175.900 -0.177 0.000 1.143 254 Y CA 1.891 59.850 58.100 -0.235 0.000 1.135 254 Y CB -0.500 37.703 38.460 -0.427 0.000 0.980 254 Y HN -0.001 nan 8.280 nan 0.000 0.499 255 F N 0.480 120.446 119.950 0.027 0.000 2.171 255 F HA -0.208 4.320 4.527 0.003 0.000 0.300 255 F C 2.353 178.078 175.800 -0.124 0.000 1.090 255 F CA 1.375 59.324 58.000 -0.085 0.000 1.293 255 F CB -0.990 38.000 39.000 -0.017 0.000 1.013 255 F HN 0.155 nan 8.300 nan 0.000 0.486 256 N N 0.419 119.172 118.700 0.089 0.000 2.188 256 N HA -0.148 4.594 4.740 0.003 0.000 0.184 256 N C 1.737 177.230 175.510 -0.028 0.000 1.018 256 N CA 1.231 54.294 53.050 0.022 0.000 0.858 256 N CB -0.224 38.276 38.487 0.021 0.000 0.989 256 N HN 0.442 nan 8.380 nan 0.000 0.426 257 E N 0.723 120.879 120.200 -0.073 0.000 2.072 257 E HA -0.071 4.281 4.350 0.003 0.000 0.191 257 E C 2.112 178.635 176.600 -0.129 0.000 0.985 257 E CA 0.516 56.856 56.400 -0.100 0.000 0.801 257 E CB -0.041 29.584 29.700 -0.126 0.000 0.750 257 E HN 0.286 nan 8.360 nan 0.000 0.452 258 L N 0.985 122.085 121.223 -0.206 0.000 2.056 258 L HA -0.151 4.191 4.340 0.003 0.000 0.207 258 L C 1.862 178.698 176.870 -0.058 0.000 1.078 258 L CA 0.951 55.688 54.840 -0.172 0.000 0.749 258 L CB -0.062 41.862 42.059 -0.226 0.000 0.901 258 L HN 0.092 nan 8.230 nan 0.000 0.433 259 E N -0.358 119.823 120.200 -0.032 0.000 2.476 259 E HA 0.114 4.466 4.350 0.003 0.000 0.196 259 E C 1.902 178.508 176.600 0.010 0.000 1.029 259 E CA 0.565 56.963 56.400 -0.003 0.000 0.896 259 E CB 0.344 30.021 29.700 -0.038 0.000 1.012 259 E HN 0.306 nan 8.360 nan 0.000 0.475 260 A N 1.816 124.635 122.820 -0.002 0.000 1.927 260 A HA -0.247 4.075 4.320 0.003 0.000 0.220 260 A C 1.967 179.566 177.584 0.025 0.000 1.185 260 A CA 1.533 53.574 52.037 0.006 0.000 0.639 260 A CB -0.158 18.840 19.000 -0.003 0.000 0.820 260 A HN 0.063 nan 8.150 nan 0.000 0.451 261 E N -0.057 120.162 120.200 0.031 0.000 2.230 261 E HA -0.054 4.298 4.350 0.003 0.000 0.192 261 E C 1.011 177.655 176.600 0.074 0.000 0.987 261 E CA 0.564 56.989 56.400 0.043 0.000 0.841 261 E CB -0.398 29.322 29.700 0.034 0.000 0.783 261 E HN 0.640 nan 8.360 nan 0.000 0.481 262 N N 1.143 119.905 118.700 0.103 0.000 2.461 262 N HA -0.000 4.742 4.740 0.003 0.000 0.188 262 N C 1.856 177.539 175.510 0.288 0.000 1.134 262 N CA 0.348 53.511 53.050 0.189 0.000 0.878 262 N CB 0.338 38.968 38.487 0.237 0.000 0.972 262 N HN 0.403 nan 8.380 nan 0.000 0.456 263 I N -1.998 118.678 120.570 0.177 0.000 3.939 263 I HA 0.163 4.335 4.170 0.003 0.000 0.313 263 I C 0.089 176.290 176.117 0.139 0.000 1.274 263 I CA -0.173 61.234 61.300 0.178 0.000 1.301 263 I CB 0.099 38.130 38.000 0.052 0.000 1.105 263 I HN -0.138 nan 8.210 nan 0.000 0.427 264 K N 2.308 122.764 120.400 0.094 0.000 2.267 264 K HA 0.659 4.981 4.320 0.003 0.000 0.282 264 K C 0.190 176.826 176.600 0.061 0.000 1.078 264 K CA -0.076 56.251 56.287 0.066 0.000 0.903 264 K CB 1.070 33.595 32.500 0.043 0.000 1.111 264 K HN 0.299 nan 8.250 nan 0.000 0.475 265 G N 2.848 111.682 108.800 0.057 0.000 3.198 265 G HA2 0.276 4.238 3.960 0.003 0.000 0.228 265 G HA3 0.276 4.238 3.960 0.003 0.000 0.228 265 G C -0.909 174.012 174.900 0.036 0.000 1.499 265 G CA -0.661 44.461 45.100 0.037 0.000 1.104 265 G HN 0.500 nan 8.290 nan 0.000 0.563 266 L N 0.000 121.250 121.223 0.045 0.000 2.949 266 L HA 0.000 4.342 4.340 0.003 0.000 0.249 266 L CA 0.000 54.865 54.840 0.042 0.000 0.813 266 L CB 0.000 42.075 42.059 0.026 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502