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 1iei_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.530 177.584 -0.091 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 2 S N -0.319 115.296 115.700 -0.142 0.000 3.048 2 S HA 0.323 4.894 4.470 0.169 0.000 0.254 2 S C 0.279 174.838 174.600 -0.068 0.000 1.084 2 S CA 0.506 58.609 58.200 -0.162 0.000 1.195 2 S CB -1.054 61.956 63.200 -0.317 0.000 0.870 2 S HN 0.480 nan 8.310 nan 0.000 0.483 3 R N 0.664 121.135 120.500 -0.049 0.000 3.072 3 R HA 0.237 4.679 4.340 0.169 0.000 0.293 3 R C -1.508 174.766 176.300 -0.044 0.000 1.210 3 R CA -0.360 55.714 56.100 -0.043 0.000 1.121 3 R CB 0.647 30.927 30.300 -0.034 0.000 1.286 3 R HN 0.262 nan 8.270 nan 0.000 0.393 4 L N 2.851 124.040 121.223 -0.056 0.000 2.453 4 L HA 0.355 4.796 4.340 0.169 0.000 0.261 4 L C 0.381 177.224 176.870 -0.045 0.000 1.179 4 L CA -0.427 54.382 54.840 -0.051 0.000 0.813 4 L CB 0.729 42.754 42.059 -0.057 0.000 1.110 4 L HN 0.452 nan 8.230 nan 0.000 0.466 5 L N 3.376 124.582 121.223 -0.028 0.000 2.363 5 L HA 0.216 4.658 4.340 0.169 0.000 0.286 5 L C -0.374 176.493 176.870 -0.004 0.000 1.106 5 L CA -0.469 54.364 54.840 -0.011 0.000 0.859 5 L CB 0.379 42.432 42.059 -0.010 0.000 1.223 5 L HN 0.466 nan 8.230 nan 0.000 0.446 6 L N 4.593 125.824 121.223 0.013 0.000 2.452 6 L HA 0.029 4.471 4.340 0.169 0.000 0.267 6 L C 1.865 178.758 176.870 0.038 0.000 1.188 6 L CA 0.438 55.297 54.840 0.033 0.000 0.821 6 L CB 0.778 42.881 42.059 0.073 0.000 1.102 6 L HN 0.649 nan 8.230 nan 0.000 0.470 7 N N 1.246 119.973 118.700 0.044 0.000 2.430 7 N HA -0.217 4.624 4.740 0.169 0.000 0.186 7 N C 0.545 176.092 175.510 0.062 0.000 1.032 7 N CA 1.064 54.144 53.050 0.051 0.000 0.893 7 N CB -0.418 38.107 38.487 0.064 0.000 0.957 7 N HN 0.751 nan 8.380 nan 0.000 0.442 8 N N 0.031 118.769 118.700 0.065 0.000 2.313 8 N HA 0.088 4.930 4.740 0.169 0.000 0.207 8 N C 1.125 176.662 175.510 0.045 0.000 1.141 8 N CA 0.424 53.509 53.050 0.059 0.000 0.830 8 N CB -0.062 38.452 38.487 0.045 0.000 1.008 8 N HN 0.382 nan 8.380 nan 0.000 0.481 9 G N -1.157 107.669 108.800 0.043 0.000 2.220 9 G HA2 -0.287 3.775 3.960 0.169 0.000 0.269 9 G HA3 -0.287 3.775 3.960 0.169 0.000 0.269 9 G C 0.372 175.298 174.900 0.044 0.000 0.977 9 G CA 0.537 45.657 45.100 0.034 0.000 0.634 9 G HN 0.882 nan 8.290 nan 0.000 0.539 10 A N -0.490 122.369 122.820 0.066 0.000 2.257 10 A HA 0.768 5.190 4.320 0.169 0.000 0.289 10 A C 0.356 178.008 177.584 0.114 0.000 1.095 10 A CA 0.112 52.211 52.037 0.102 0.000 0.836 10 A CB 0.637 19.727 19.000 0.149 0.000 1.111 10 A HN 0.348 nan 8.150 nan 0.000 0.497 11 K N 0.784 121.274 120.400 0.151 0.000 2.483 11 K HA 0.368 4.789 4.320 0.169 0.000 0.256 11 K C -0.873 175.754 176.600 0.046 0.000 0.961 11 K CA 0.028 56.363 56.287 0.079 0.000 0.873 11 K CB 1.517 34.051 32.500 0.056 0.000 1.107 11 K HN 0.763 nan 8.250 nan 0.000 0.432 12 M N 5.362 124.859 119.600 -0.172 0.000 2.113 12 M HA 0.381 4.963 4.480 0.169 0.000 0.352 12 M C -2.501 173.607 176.300 -0.320 0.000 1.170 12 M CA -1.726 53.208 55.300 -0.610 0.000 1.053 12 M CB 1.030 33.240 32.600 -0.650 0.000 1.601 12 M HN 0.189 nan 8.290 nan 0.000 0.459 13 P HA 0.095 nan 4.420 nan 0.000 0.271 13 P C 0.431 177.808 177.300 0.128 0.000 1.218 13 P CA -0.052 63.055 63.100 0.011 0.000 0.780 13 P CB 0.633 32.418 31.700 0.143 0.000 0.901 14 I N 1.598 122.235 120.570 0.111 0.000 2.700 14 I HA -0.055 4.216 4.170 0.169 0.000 0.261 14 I C 0.150 176.365 176.117 0.163 0.000 1.219 14 I CA 1.101 62.476 61.300 0.125 0.000 1.463 14 I CB 0.121 38.173 38.000 0.086 0.000 1.092 14 I HN 0.221 nan 8.210 nan 0.000 0.452 15 L N 0.621 121.981 121.223 0.228 0.000 2.446 15 L HA 0.548 4.990 4.340 0.169 0.000 0.268 15 L C -0.376 176.605 176.870 0.185 0.000 0.975 15 L CA -0.522 54.438 54.840 0.201 0.000 0.848 15 L CB 1.533 43.750 42.059 0.262 0.000 1.225 15 L HN -0.009 nan 8.230 nan 0.000 0.410 16 G N 3.032 111.806 108.800 -0.043 0.000 2.660 16 G HA2 0.425 4.487 3.960 0.169 0.000 0.294 16 G HA3 0.425 4.487 3.960 0.169 0.000 0.294 16 G C -1.587 173.391 174.900 0.129 0.000 1.369 16 G CA -0.721 44.368 45.100 -0.019 0.000 0.912 16 G HN 0.496 nan 8.290 nan 0.000 0.479 17 L N 2.293 123.582 121.223 0.109 0.000 2.485 17 L HA 0.515 4.957 4.340 0.169 0.000 0.279 17 L C 1.070 177.928 176.870 -0.020 0.000 1.124 17 L CA -0.454 54.332 54.840 -0.090 0.000 0.888 17 L CB -0.400 41.359 42.059 -0.499 0.000 1.217 17 L HN 0.616 nan 8.230 nan 0.000 0.464 18 G N 2.591 111.411 108.800 0.033 0.000 2.559 18 G HA2 0.222 4.284 3.960 0.169 0.000 0.235 18 G HA3 0.222 4.284 3.960 0.169 0.000 0.235 18 G C 0.727 175.643 174.900 0.026 0.000 1.266 18 G CA 0.262 45.402 45.100 0.066 0.000 0.847 18 G HN 0.833 nan 8.290 nan 0.000 0.583 19 T N -2.800 111.788 114.554 0.057 0.000 3.087 19 T HA 0.049 4.500 4.350 0.169 0.000 0.283 19 T C 0.101 174.727 174.700 -0.123 0.000 0.956 19 T CA -0.512 61.601 62.100 0.020 0.000 0.894 19 T CB -0.046 68.900 68.868 0.131 0.000 1.160 19 T HN 0.432 nan 8.240 nan 0.000 0.532 20 W N 3.331 124.272 121.300 -0.599 0.000 2.381 20 W HA 0.544 5.301 4.660 0.162 0.000 0.321 20 W C 0.559 176.847 176.519 -0.385 0.000 1.407 20 W CA -0.264 56.545 57.345 -0.892 0.000 1.274 20 W CB 0.158 29.042 29.460 -0.960 0.000 1.310 20 W HN 0.356 nan 8.180 nan 0.000 0.551 21 K N 1.681 121.632 120.400 -0.749 0.000 3.436 21 K HA -0.148 4.273 4.320 0.169 0.000 0.260 21 K C -0.111 176.317 176.600 -0.286 0.000 1.281 21 K CA 1.125 57.054 56.287 -0.596 0.000 0.925 21 K CB -1.652 30.421 32.500 -0.711 0.000 1.495 21 K HN 0.310 nan 8.250 nan 0.000 0.528 22 S N 2.356 117.942 115.700 -0.190 0.000 2.399 22 S HA 0.390 4.961 4.470 0.169 0.000 0.301 22 S C -2.431 172.140 174.600 -0.048 0.000 1.093 22 S CA -1.102 57.035 58.200 -0.105 0.000 1.077 22 S CB 1.050 64.203 63.200 -0.077 0.000 0.980 22 S HN -0.028 nan 8.310 nan 0.000 0.494 23 P HA 0.160 nan 4.420 nan 0.000 0.269 23 P C -1.907 175.394 177.300 0.002 0.000 1.215 23 P CA -1.286 61.803 63.100 -0.017 0.000 0.780 23 P CB 0.032 31.718 31.700 -0.024 0.000 0.898 24 P HA -0.196 nan 4.420 nan 0.000 0.218 24 P C 1.465 178.773 177.300 0.013 0.000 1.146 24 P CA 1.915 65.030 63.100 0.025 0.000 0.820 24 P CB -0.349 31.372 31.700 0.036 0.000 0.778 25 G N -0.823 107.981 108.800 0.006 0.000 2.443 25 G HA2 -0.237 3.825 3.960 0.169 0.000 0.219 25 G HA3 -0.237 3.825 3.960 0.169 0.000 0.219 25 G C 1.424 176.319 174.900 -0.008 0.000 1.131 25 G CA 0.546 45.645 45.100 -0.001 0.000 0.775 25 G HN 0.318 nan 8.290 nan 0.000 0.547 26 Q N -1.180 118.611 119.800 -0.014 0.000 2.282 26 Q HA 0.346 4.788 4.340 0.169 0.000 0.206 26 Q C 2.102 178.088 176.000 -0.023 0.000 0.878 26 Q CA -0.220 55.570 55.803 -0.022 0.000 0.944 26 Q CB 0.968 29.686 28.738 -0.033 0.000 1.100 26 Q HN 0.283 nan 8.270 nan 0.000 0.509 27 V N -0.625 119.280 119.914 -0.014 0.000 2.825 27 V HA -0.119 4.103 4.120 0.169 0.000 0.246 27 V C 1.583 177.669 176.094 -0.014 0.000 1.068 27 V CA 1.729 64.021 62.300 -0.014 0.000 1.088 27 V CB 0.154 31.979 31.823 0.004 0.000 0.733 27 V HN 0.392 nan 8.190 nan 0.000 0.468 28 T N 0.260 114.810 114.554 -0.007 0.000 2.674 28 T HA -0.165 4.287 4.350 0.169 0.000 0.265 28 T C 1.749 176.437 174.700 -0.019 0.000 1.039 28 T CA 1.630 63.724 62.100 -0.010 0.000 1.150 28 T CB -0.295 68.572 68.868 -0.002 0.000 0.864 28 T HN 0.451 nan 8.240 nan 0.000 0.427 29 E N 1.580 121.769 120.200 -0.019 0.000 2.171 29 E HA -0.092 4.359 4.350 0.169 0.000 0.197 29 E C 2.438 179.015 176.600 -0.038 0.000 0.997 29 E CA 1.263 57.649 56.400 -0.024 0.000 0.810 29 E CB -0.728 28.961 29.700 -0.018 0.000 0.738 29 E HN 0.580 nan 8.360 nan 0.000 0.467 30 A N 0.871 123.663 122.820 -0.047 0.000 1.872 30 A HA -0.097 4.325 4.320 0.169 0.000 0.214 30 A C 2.644 180.163 177.584 -0.108 0.000 1.187 30 A CA 1.362 53.354 52.037 -0.074 0.000 0.614 30 A CB -0.659 18.296 19.000 -0.076 0.000 0.826 30 A HN 0.141 nan 8.150 nan 0.000 0.442 31 V N 0.386 120.247 119.914 -0.089 0.000 2.261 31 V HA -0.294 3.928 4.120 0.169 0.000 0.246 31 V C 2.462 178.509 176.094 -0.078 0.000 1.047 31 V CA 2.451 64.693 62.300 -0.096 0.000 1.015 31 V CB -0.772 31.019 31.823 -0.052 0.000 0.642 31 V HN 0.562 nan 8.190 nan 0.000 0.446 32 K N -0.288 120.083 120.400 -0.049 0.000 2.063 32 K HA -0.160 4.262 4.320 0.169 0.000 0.208 32 K C 2.028 178.606 176.600 -0.036 0.000 1.048 32 K CA 1.446 57.713 56.287 -0.034 0.000 0.928 32 K CB -0.519 31.969 32.500 -0.020 0.000 0.713 32 K HN 0.300 nan 8.250 nan 0.000 0.442 33 V N 1.250 121.139 119.914 -0.041 0.000 2.490 33 V HA -0.246 3.976 4.120 0.169 0.000 0.250 33 V C 2.269 178.330 176.094 -0.056 0.000 1.061 33 V CA 1.927 64.207 62.300 -0.034 0.000 1.064 33 V CB -0.509 31.300 31.823 -0.023 0.000 0.670 33 V HN 0.386 nan 8.190 nan 0.000 0.461 34 A N -0.017 122.722 122.820 -0.133 0.000 1.898 34 A HA -0.155 4.267 4.320 0.169 0.000 0.216 34 A C 2.128 179.660 177.584 -0.086 0.000 1.181 34 A CA 1.756 53.661 52.037 -0.221 0.000 0.620 34 A CB -0.467 18.182 19.000 -0.585 0.000 0.819 34 A HN 0.509 nan 8.150 nan 0.000 0.442 35 I N 0.284 120.810 120.570 -0.073 0.000 2.163 35 I HA -0.275 3.997 4.170 0.169 0.000 0.243 35 I C 1.830 177.936 176.117 -0.018 0.000 1.085 35 I CA 1.629 62.911 61.300 -0.030 0.000 1.347 35 I CB -0.580 37.411 38.000 -0.015 0.000 1.044 35 I HN 0.264 nan 8.210 nan 0.000 0.408 36 D N 0.614 121.007 120.400 -0.012 0.000 2.149 36 D HA -0.143 4.599 4.640 0.169 0.000 0.198 36 D C 2.371 178.679 176.300 0.014 0.000 0.990 36 D CA 1.124 55.127 54.000 0.005 0.000 0.839 36 D CB -0.420 40.386 40.800 0.011 0.000 0.948 36 D HN 0.188 nan 8.370 nan 0.000 0.460 37 V N -0.204 119.713 119.914 0.004 0.000 2.407 37 V HA -0.053 4.169 4.120 0.169 0.000 0.248 37 V C 2.070 178.104 176.094 -0.100 0.000 1.055 37 V CA 2.024 64.325 62.300 0.001 0.000 1.049 37 V CB -0.214 31.635 31.823 0.044 0.000 0.662 37 V HN 0.507 nan 8.190 nan 0.000 0.455 38 G N -2.703 105.966 108.800 -0.218 0.000 2.738 38 G HA2 -0.157 3.905 3.960 0.169 0.000 0.195 38 G HA3 -0.157 3.905 3.960 0.169 0.000 0.195 38 G C -0.127 174.460 174.900 -0.521 0.000 1.001 38 G CA -0.291 44.619 45.100 -0.316 0.000 0.759 38 G HN 0.340 nan 8.290 nan 0.000 0.494 39 Y N 1.441 121.191 120.300 -0.917 0.000 2.605 39 Y HA 0.537 5.183 4.550 0.159 0.000 0.336 39 Y C 1.620 177.471 175.900 -0.081 0.000 1.111 39 Y CA -0.007 57.857 58.100 -0.394 0.000 1.422 39 Y CB 0.732 39.052 38.460 -0.233 0.000 1.193 39 Y HN 0.033 nan 8.280 nan 0.000 0.526 40 R N 0.214 120.857 120.500 0.239 0.000 2.312 40 R HA 0.046 4.487 4.340 0.169 0.000 0.205 40 R C -0.275 176.211 176.300 0.310 0.000 0.904 40 R CA 0.044 56.277 56.100 0.222 0.000 1.052 40 R CB -0.103 30.310 30.300 0.189 0.000 1.014 40 R HN 0.505 nan 8.270 nan 0.000 0.503 41 H N 0.765 119.973 119.070 0.231 0.000 2.459 41 H HA 0.477 5.122 4.556 0.149 0.000 0.332 41 H C -0.752 174.702 175.328 0.210 0.000 1.094 41 H CA -1.738 54.450 56.048 0.234 0.000 1.224 41 H CB 0.356 30.230 29.762 0.187 0.000 1.449 41 H HN -0.006 nan 8.280 nan 0.000 0.484 42 I N 1.943 122.823 120.570 0.517 0.000 2.686 42 I HA 0.310 4.581 4.170 0.169 0.000 0.295 42 I C -0.656 175.636 176.117 0.293 0.000 1.114 42 I CA -0.987 60.463 61.300 0.251 0.000 1.038 42 I CB 2.483 40.570 38.000 0.146 0.000 1.238 42 I HN 0.377 nan 8.210 nan 0.000 0.420 43 D N 5.232 125.745 120.400 0.190 0.000 2.427 43 D HA 0.415 5.157 4.640 0.169 0.000 0.226 43 D C -0.747 175.714 176.300 0.269 0.000 1.076 43 D CA -0.087 54.053 54.000 0.233 0.000 0.849 43 D CB 1.544 42.479 40.800 0.225 0.000 1.052 43 D HN 0.654 nan 8.370 nan 0.000 0.515 44 C N 2.448 121.884 119.300 0.226 0.000 2.328 44 C HA 1.022 5.583 4.460 0.169 0.000 0.378 44 C C 0.427 175.399 174.990 -0.031 0.000 1.249 44 C CA -0.391 58.759 59.018 0.220 0.000 2.204 44 C CB 0.797 28.623 27.740 0.145 0.000 2.218 44 C HN 0.785 nan 8.230 nan 0.000 0.564 45 A N -1.058 121.627 122.820 -0.225 0.000 2.597 45 A HA 0.552 4.973 4.320 0.169 0.000 0.292 45 A C -0.122 177.336 177.584 -0.210 0.000 1.057 45 A CA -0.274 51.476 52.037 -0.479 0.000 0.674 45 A CB 0.071 18.381 19.000 -1.150 0.000 1.278 45 A HN 0.984 nan 8.150 nan 0.000 0.416 46 H N 0.540 119.550 119.070 -0.099 0.000 2.462 46 H HA -0.005 4.650 4.556 0.165 0.000 0.292 46 H C 1.588 176.887 175.328 -0.049 0.000 1.049 46 H CA 2.704 58.780 56.048 0.048 0.000 1.334 46 H CB 0.342 30.229 29.762 0.207 0.000 1.404 46 H HN 0.351 nan 8.280 nan 0.000 0.544 47 V N 0.135 119.736 119.914 -0.521 0.000 2.490 47 V HA -0.264 3.958 4.120 0.169 0.000 0.250 47 V C 1.538 177.404 176.094 -0.380 0.000 1.061 47 V CA 1.561 63.257 62.300 -1.007 0.000 1.064 47 V CB -0.716 30.171 31.823 -1.559 0.000 0.670 47 V HN 0.532 nan 8.190 nan 0.000 0.461 48 Y N 0.254 120.451 120.300 -0.172 0.000 2.384 48 Y HA -0.176 4.435 4.550 0.102 0.000 0.289 48 Y C 2.036 177.961 175.900 0.042 0.000 1.152 48 Y CA 0.603 58.727 58.100 0.040 0.000 1.258 48 Y CB -0.982 37.555 38.460 0.127 0.000 0.979 48 Y HN 0.500 nan 8.280 nan 0.000 0.549 49 Q N -0.952 118.920 119.800 0.120 0.000 2.416 49 Q HA -0.294 4.148 4.340 0.169 0.000 0.235 49 Q C 0.596 176.667 176.000 0.118 0.000 0.773 49 Q CA 0.925 56.795 55.803 0.113 0.000 1.286 49 Q CB -1.586 27.258 28.738 0.176 0.000 1.556 49 Q HN 0.670 nan 8.270 nan 0.000 0.650 50 N N -1.239 117.548 118.700 0.146 0.000 2.181 50 N HA 0.065 4.907 4.740 0.169 0.000 0.207 50 N C 0.894 176.476 175.510 0.119 0.000 1.182 50 N CA 0.489 53.614 53.050 0.125 0.000 0.893 50 N CB 0.079 38.636 38.487 0.118 0.000 1.032 50 N HN 0.221 nan 8.380 nan 0.000 0.513 51 E N 1.145 121.428 120.200 0.138 0.000 2.181 51 E HA -0.336 4.116 4.350 0.169 0.000 0.225 51 E C 1.345 177.999 176.600 0.091 0.000 1.073 51 E CA 1.675 58.149 56.400 0.124 0.000 0.916 51 E CB -0.249 29.539 29.700 0.146 0.000 0.793 51 E HN 0.433 nan 8.360 nan 0.000 0.472 52 N N 0.276 119.030 118.700 0.090 0.000 2.258 52 N HA -0.214 4.627 4.740 0.169 0.000 0.187 52 N C 1.205 176.745 175.510 0.049 0.000 1.012 52 N CA 1.466 54.556 53.050 0.066 0.000 0.870 52 N CB 0.110 38.640 38.487 0.072 0.000 0.977 52 N HN 0.266 nan 8.380 nan 0.000 0.434 53 E N -0.721 119.511 120.200 0.053 0.000 2.307 53 E HA 0.049 4.501 4.350 0.169 0.000 0.195 53 E C 2.037 178.656 176.600 0.032 0.000 0.975 53 E CA -0.070 56.353 56.400 0.039 0.000 0.878 53 E CB 0.253 29.975 29.700 0.036 0.000 0.845 53 E HN 0.032 nan 8.360 nan 0.000 0.488 54 V N 1.284 121.225 119.914 0.045 0.000 2.250 54 V HA -0.312 3.909 4.120 0.169 0.000 0.250 54 V C 2.295 178.403 176.094 0.023 0.000 1.060 54 V CA 2.237 64.560 62.300 0.037 0.000 1.030 54 V CB -1.254 30.607 31.823 0.064 0.000 0.643 54 V HN 0.464 nan 8.190 nan 0.000 0.445 55 G N 0.307 109.124 108.800 0.027 0.000 2.628 55 G HA2 -0.330 3.731 3.960 0.169 0.000 0.217 55 G HA3 -0.330 3.731 3.960 0.169 0.000 0.217 55 G C 1.812 176.715 174.900 0.005 0.000 1.240 55 G CA 2.001 47.108 45.100 0.012 0.000 0.792 55 G HN 0.694 nan 8.290 nan 0.000 0.593 56 V N 0.572 120.492 119.914 0.010 0.000 2.660 56 V HA -0.022 4.199 4.120 0.169 0.000 0.257 56 V C 2.810 178.904 176.094 0.001 0.000 1.088 56 V CA 2.443 64.746 62.300 0.005 0.000 1.106 56 V CB -0.893 30.935 31.823 0.008 0.000 0.686 56 V HN 0.552 nan 8.190 nan 0.000 0.481 57 A N 0.714 123.534 122.820 0.000 0.000 1.841 57 A HA -0.082 4.339 4.320 0.169 0.000 0.214 57 A C 2.105 179.685 177.584 -0.007 0.000 1.195 57 A CA 2.049 54.083 52.037 -0.005 0.000 0.611 57 A CB -0.777 18.217 19.000 -0.010 0.000 0.835 57 A HN 0.564 nan 8.150 nan 0.000 0.443 58 I N -0.284 120.282 120.570 -0.007 0.000 2.103 58 I HA -0.437 3.834 4.170 0.169 0.000 0.241 58 I C 2.794 178.905 176.117 -0.010 0.000 1.036 58 I CA 2.396 63.691 61.300 -0.009 0.000 1.300 58 I CB -0.473 37.520 38.000 -0.013 0.000 1.010 58 I HN 0.564 nan 8.210 nan 0.000 0.406 59 Q N 0.373 120.166 119.800 -0.010 0.000 2.062 59 Q HA -0.313 4.129 4.340 0.169 0.000 0.209 59 Q C 2.228 178.225 176.000 -0.004 0.000 0.996 59 Q CA 2.204 58.002 55.803 -0.009 0.000 0.859 59 Q CB -0.221 28.512 28.738 -0.007 0.000 0.920 59 Q HN 0.496 nan 8.270 nan 0.000 0.415 60 E N -0.791 119.407 120.200 -0.002 0.000 2.418 60 E HA -0.142 4.309 4.350 0.169 0.000 0.197 60 E C 1.468 178.068 176.600 -0.000 0.000 1.026 60 E CA 0.387 56.786 56.400 -0.001 0.000 0.862 60 E CB 0.312 30.012 29.700 -0.000 0.000 0.799 60 E HN 0.189 nan 8.360 nan 0.000 0.518 61 K N 0.315 120.714 120.400 -0.002 0.000 2.116 61 K HA -0.041 4.380 4.320 0.169 0.000 0.203 61 K C 2.175 178.777 176.600 0.004 0.000 1.052 61 K CA 0.290 56.577 56.287 0.001 0.000 0.952 61 K CB -0.431 32.069 32.500 -0.000 0.000 0.729 61 K HN 0.208 nan 8.250 nan 0.000 0.446 62 L N 1.208 122.432 121.223 0.002 0.000 1.934 62 L HA -0.253 4.189 4.340 0.169 0.000 0.227 62 L C 2.800 179.673 176.870 0.004 0.000 1.084 62 L CA 1.865 56.707 54.840 0.003 0.000 0.790 62 L CB -0.642 41.415 42.059 -0.002 0.000 0.896 62 L HN 0.220 nan 8.230 nan 0.000 0.437 63 R N 0.766 121.267 120.500 0.002 0.000 2.092 63 R HA -0.165 4.277 4.340 0.169 0.000 0.231 63 R C 1.856 178.158 176.300 0.004 0.000 1.119 63 R CA 1.686 57.788 56.100 0.003 0.000 0.970 63 R CB -0.578 29.723 30.300 0.002 0.000 0.864 63 R HN 0.454 nan 8.270 nan 0.000 0.440 64 E N -0.051 120.151 120.200 0.004 0.000 2.147 64 E HA -0.254 4.197 4.350 0.169 0.000 0.199 64 E C 0.516 177.120 176.600 0.007 0.000 1.005 64 E CA 1.856 58.259 56.400 0.005 0.000 0.810 64 E CB 0.114 29.817 29.700 0.005 0.000 0.736 64 E HN 0.316 nan 8.360 nan 0.000 0.460 65 Q N -3.153 116.652 119.800 0.008 0.000 2.910 65 Q HA -0.112 4.330 4.340 0.169 0.000 0.169 65 Q C 0.705 176.712 176.000 0.013 0.000 0.607 65 Q CA 0.623 56.432 55.803 0.010 0.000 1.325 65 Q CB -1.206 27.538 28.738 0.010 0.000 0.758 65 Q HN 0.183 nan 8.270 nan 0.000 1.167 66 V N -1.048 118.874 119.914 0.013 0.000 2.719 66 V HA 0.218 4.439 4.120 0.169 0.000 0.252 66 V C 0.954 177.060 176.094 0.020 0.000 1.065 66 V CA 1.394 63.704 62.300 0.016 0.000 1.086 66 V CB 0.694 32.525 31.823 0.014 0.000 0.700 66 V HN 0.199 nan 8.190 nan 0.000 0.467 67 V N -0.127 119.798 119.914 0.019 0.000 2.925 67 V HA 0.448 4.669 4.120 0.169 0.000 0.311 67 V C -0.887 175.221 176.094 0.023 0.000 1.104 67 V CA -1.015 61.300 62.300 0.024 0.000 0.954 67 V CB 2.448 34.288 31.823 0.027 0.000 1.022 67 V HN 0.249 nan 8.190 nan 0.000 0.427 68 K N 4.263 124.680 120.400 0.028 0.000 2.172 68 K HA 0.472 4.894 4.320 0.169 0.000 0.276 68 K C 0.921 177.540 176.600 0.031 0.000 1.013 68 K CA -0.773 55.531 56.287 0.028 0.000 0.913 68 K CB 1.191 33.710 32.500 0.031 0.000 1.055 68 K HN 0.530 nan 8.250 nan 0.000 0.461 69 R N 2.079 122.594 120.500 0.026 0.000 2.189 69 R HA -0.303 4.138 4.340 0.169 0.000 0.252 69 R C 1.726 178.062 176.300 0.059 0.000 1.134 69 R CA 2.004 58.120 56.100 0.026 0.000 0.954 69 R CB -0.287 30.037 30.300 0.040 0.000 0.890 69 R HN 0.833 nan 8.270 nan 0.000 0.443 70 E N 0.394 120.642 120.200 0.081 0.000 2.197 70 E HA -0.248 4.204 4.350 0.169 0.000 0.205 70 E C 1.268 177.913 176.600 0.076 0.000 1.029 70 E CA 1.945 58.394 56.400 0.082 0.000 0.828 70 E CB -0.002 29.732 29.700 0.055 0.000 0.737 70 E HN 0.518 nan 8.360 nan 0.000 0.464 71 E N -0.550 119.691 120.200 0.069 0.000 2.400 71 E HA 0.014 4.466 4.350 0.169 0.000 0.195 71 E C -0.069 176.597 176.600 0.109 0.000 1.012 71 E CA -0.458 55.993 56.400 0.085 0.000 0.875 71 E CB 0.339 30.081 29.700 0.070 0.000 0.859 71 E HN 0.086 nan 8.360 nan 0.000 0.498 72 L N 0.533 121.806 121.223 0.083 0.000 2.483 72 L HA 0.057 4.499 4.340 0.169 0.000 0.275 72 L C -0.263 176.694 176.870 0.145 0.000 1.220 72 L CA 0.841 55.740 54.840 0.098 0.000 0.833 72 L CB -0.082 41.990 42.059 0.023 0.000 1.102 72 L HN -0.023 nan 8.230 nan 0.000 0.490 73 F N 3.459 123.428 119.950 0.032 0.000 2.676 73 F HA 0.399 5.024 4.527 0.163 0.000 0.371 73 F C 0.022 175.838 175.800 0.026 0.000 1.141 73 F CA -1.085 56.908 58.000 -0.013 0.000 1.133 73 F CB 0.879 39.817 39.000 -0.104 0.000 1.376 73 F HN 0.319 nan 8.300 nan 0.000 0.491 74 I N 5.575 126.170 120.570 0.042 0.000 2.416 74 I HA 0.582 4.854 4.170 0.169 0.000 0.288 74 I C -1.285 174.908 176.117 0.127 0.000 1.051 74 I CA -0.080 61.275 61.300 0.091 0.000 1.375 74 I CB 0.698 38.689 38.000 -0.015 0.000 1.407 74 I HN 0.171 nan 8.210 nan 0.000 0.516 75 V N 6.360 126.427 119.914 0.255 0.000 2.581 75 V HA 0.672 4.894 4.120 0.169 0.000 0.303 75 V C 0.108 176.298 176.094 0.159 0.000 1.041 75 V CA -0.284 62.156 62.300 0.234 0.000 0.907 75 V CB 1.267 33.281 31.823 0.319 0.000 0.994 75 V HN 0.929 nan 8.190 nan 0.000 0.442 76 S N 3.155 118.942 115.700 0.145 0.000 2.720 76 S HA 0.765 5.336 4.470 0.169 0.000 0.287 76 S C -1.719 172.834 174.600 -0.078 0.000 1.168 76 S CA -0.842 57.410 58.200 0.088 0.000 0.832 76 S CB 2.063 65.375 63.200 0.187 0.000 1.166 76 S HN 0.722 nan 8.310 nan 0.000 0.493 77 K N 1.328 121.591 120.400 -0.228 0.000 2.502 77 K HA 0.382 4.804 4.320 0.169 0.000 0.257 77 K C -1.196 175.220 176.600 -0.308 0.000 0.938 77 K CA -0.822 55.137 56.287 -0.547 0.000 0.819 77 K CB 1.464 33.503 32.500 -0.769 0.000 1.333 77 K HN 0.617 nan 8.250 nan 0.000 0.434 78 L N 3.139 124.040 121.223 -0.535 0.000 2.742 78 L HA 0.010 4.452 4.340 0.169 0.000 0.275 78 L C 0.276 177.308 176.870 0.270 0.000 1.141 78 L CA 0.039 54.874 54.840 -0.007 0.000 0.987 78 L CB -0.029 41.962 42.059 -0.113 0.000 1.319 78 L HN 0.579 nan 8.230 nan 0.000 0.478 79 W N 5.052 126.515 121.300 0.272 0.000 2.209 79 W HA -0.086 4.661 4.660 0.144 0.000 0.344 79 W C 1.261 177.774 176.519 -0.010 0.000 1.285 79 W CA -0.806 56.630 57.345 0.151 0.000 1.267 79 W CB 0.862 30.443 29.460 0.202 0.000 1.167 79 W HN 0.709 nan 8.180 nan 0.000 0.574 80 C N 1.823 119.937 119.300 -1.976 0.000 2.403 80 C HA -0.257 4.305 4.460 0.169 0.000 0.279 80 C C 2.644 176.699 174.990 -1.558 0.000 1.269 80 C CA 2.079 59.861 59.018 -2.060 0.000 1.774 80 C CB -1.601 24.384 27.740 -2.925 0.000 1.993 80 C HN 0.804 nan 8.230 nan 0.000 0.496 81 T N -1.924 111.815 114.554 -1.359 0.000 3.025 81 T HA -0.164 4.288 4.350 0.169 0.000 0.270 81 T C 0.537 174.879 174.700 -0.595 0.000 1.126 81 T CA 1.166 62.838 62.100 -0.713 0.000 1.105 81 T CB -0.645 67.792 68.868 -0.719 0.000 0.884 81 T HN 0.774 nan 8.240 nan 0.000 0.522 82 Y N -1.488 118.806 120.300 -0.010 0.000 2.720 82 Y HA 0.518 5.166 4.550 0.164 0.000 0.264 82 Y C 0.969 176.948 175.900 0.131 0.000 0.989 82 Y CA -1.250 56.899 58.100 0.082 0.000 1.100 82 Y CB -0.586 37.933 38.460 0.098 0.000 1.196 82 Y HN 0.058 nan 8.280 nan 0.000 0.631 83 H N 0.133 119.231 119.070 0.047 0.000 2.521 83 H HA -0.026 4.628 4.556 0.164 0.000 0.286 83 H C 0.572 175.940 175.328 0.067 0.000 1.034 83 H CA 0.551 56.619 56.048 0.033 0.000 1.278 83 H CB 0.118 29.862 29.762 -0.030 0.000 1.386 83 H HN 0.382 nan 8.280 nan 0.000 0.567 84 E N 2.056 122.375 120.200 0.198 0.000 2.752 84 E HA -0.110 4.342 4.350 0.169 0.000 0.241 84 E C 1.525 178.197 176.600 0.118 0.000 1.016 84 E CA -0.015 56.470 56.400 0.142 0.000 0.952 84 E CB 0.302 30.091 29.700 0.148 0.000 0.921 84 E HN 0.431 nan 8.360 nan 0.000 0.515 85 K N 3.834 124.285 120.400 0.086 0.000 2.160 85 K HA -0.187 4.235 4.320 0.169 0.000 0.206 85 K C 1.660 178.289 176.600 0.049 0.000 1.047 85 K CA 1.634 57.957 56.287 0.061 0.000 0.930 85 K CB -0.398 32.128 32.500 0.045 0.000 0.720 85 K HN 0.539 nan 8.250 nan 0.000 0.450 86 G N 2.063 110.894 108.800 0.053 0.000 2.469 86 G HA2 -0.201 3.860 3.960 0.169 0.000 0.220 86 G HA3 -0.201 3.860 3.960 0.169 0.000 0.220 86 G C 1.629 176.556 174.900 0.045 0.000 1.136 86 G CA 0.999 46.125 45.100 0.043 0.000 0.759 86 G HN 0.301 nan 8.290 nan 0.000 0.562 87 L N 0.470 121.740 121.223 0.079 0.000 2.446 87 L HA 0.077 4.519 4.340 0.169 0.000 0.219 87 L C 2.743 179.634 176.870 0.036 0.000 1.116 87 L CA -0.233 54.659 54.840 0.086 0.000 0.844 87 L CB -0.249 41.934 42.059 0.208 0.000 0.970 87 L HN 0.040 nan 8.230 nan 0.000 0.457 88 V N 0.648 120.601 119.914 0.065 0.000 2.220 88 V HA -0.381 3.841 4.120 0.169 0.000 0.250 88 V C 2.601 178.685 176.094 -0.016 0.000 1.056 88 V CA 2.336 64.668 62.300 0.054 0.000 1.016 88 V CB -0.792 31.068 31.823 0.063 0.000 0.639 88 V HN 0.445 nan 8.190 nan 0.000 0.446 89 K N 1.519 121.900 120.400 -0.032 0.000 2.054 89 K HA -0.310 4.112 4.320 0.169 0.000 0.227 89 K C 1.928 178.459 176.600 -0.115 0.000 1.019 89 K CA 2.769 59.013 56.287 -0.071 0.000 0.978 89 K CB -1.578 30.892 32.500 -0.050 0.000 0.782 89 K HN 0.472 nan 8.250 nan 0.000 0.454 90 G N -0.966 107.759 108.800 -0.124 0.000 2.470 90 G HA2 -0.121 3.941 3.960 0.169 0.000 0.220 90 G HA3 -0.121 3.941 3.960 0.169 0.000 0.220 90 G C 1.595 176.341 174.900 -0.256 0.000 1.121 90 G CA 1.191 46.192 45.100 -0.165 0.000 0.766 90 G HN 0.597 nan 8.290 nan 0.000 0.553 91 A N -0.266 122.359 122.820 -0.325 0.000 1.898 91 A HA -0.078 4.343 4.320 0.169 0.000 0.216 91 A C 2.521 179.992 177.584 -0.188 0.000 1.181 91 A CA 1.665 53.462 52.037 -0.398 0.000 0.620 91 A CB -1.037 17.711 19.000 -0.420 0.000 0.819 91 A HN 0.424 nan 8.150 nan 0.000 0.442 92 C N -1.242 117.941 119.300 -0.194 0.000 2.467 92 C HA 0.005 4.567 4.460 0.169 0.000 0.279 92 C C 2.767 177.604 174.990 -0.255 0.000 1.347 92 C CA 1.174 59.965 59.018 -0.378 0.000 1.748 92 C CB -1.206 26.180 27.740 -0.591 0.000 1.977 92 C HN 0.719 nan 8.230 nan 0.000 0.501 93 Q N 0.276 119.958 119.800 -0.197 0.000 2.020 93 Q HA -0.190 4.251 4.340 0.169 0.000 0.202 93 Q C 2.277 178.208 176.000 -0.114 0.000 0.982 93 Q CA 1.514 57.231 55.803 -0.144 0.000 0.838 93 Q CB -0.126 28.544 28.738 -0.114 0.000 0.899 93 Q HN 0.509 nan 8.270 nan 0.000 0.423 94 K N -0.493 119.831 120.400 -0.126 0.000 2.432 94 K HA -0.046 4.376 4.320 0.169 0.000 0.196 94 K C 1.538 178.115 176.600 -0.039 0.000 1.038 94 K CA 0.929 57.169 56.287 -0.079 0.000 0.986 94 K CB 0.237 32.691 32.500 -0.077 0.000 0.782 94 K HN 0.201 nan 8.250 nan 0.000 0.485 95 T N 1.414 115.931 114.554 -0.062 0.000 2.896 95 T HA 0.002 4.453 4.350 0.169 0.000 0.263 95 T C 1.794 176.488 174.700 -0.010 0.000 1.050 95 T CA 0.603 62.717 62.100 0.024 0.000 1.140 95 T CB 0.096 68.997 68.868 0.054 0.000 0.877 95 T HN 0.140 nan 8.240 nan 0.000 0.457 96 L N 0.553 121.733 121.223 -0.072 0.000 2.072 96 L HA -0.049 4.392 4.340 0.169 0.000 0.205 96 L C 2.824 179.663 176.870 -0.052 0.000 1.079 96 L CA 0.786 55.577 54.840 -0.082 0.000 0.752 96 L CB -0.520 41.469 42.059 -0.116 0.000 0.906 96 L HN 0.247 nan 8.230 nan 0.000 0.436 97 S N -0.340 115.334 115.700 -0.042 0.000 2.407 97 S HA -0.244 4.327 4.470 0.169 0.000 0.235 97 S C 1.541 176.145 174.600 0.006 0.000 1.036 97 S CA 1.837 60.027 58.200 -0.018 0.000 1.013 97 S CB -0.225 62.965 63.200 -0.016 0.000 0.820 97 S HN 0.418 nan 8.310 nan 0.000 0.476 98 D N 0.618 121.033 120.400 0.024 0.000 2.110 98 D HA 0.013 4.755 4.640 0.169 0.000 0.202 98 D C 1.951 178.273 176.300 0.037 0.000 0.975 98 D CA 0.612 54.645 54.000 0.055 0.000 0.839 98 D CB -0.430 40.436 40.800 0.109 0.000 0.996 98 D HN 0.267 nan 8.370 nan 0.000 0.464 99 L N 0.985 122.222 121.223 0.024 0.000 2.187 99 L HA -0.119 4.323 4.340 0.169 0.000 0.213 99 L C 0.965 177.821 176.870 -0.023 0.000 1.100 99 L CA 1.267 56.106 54.840 -0.002 0.000 0.765 99 L CB -0.974 41.072 42.059 -0.022 0.000 0.904 99 L HN 0.230 nan 8.230 nan 0.000 0.437 100 K N -0.852 119.533 120.400 -0.024 0.000 3.160 100 K HA -0.210 4.211 4.320 0.169 0.000 0.280 100 K C -0.230 176.340 176.600 -0.051 0.000 1.154 100 K CA 0.477 56.747 56.287 -0.029 0.000 0.822 100 K CB -2.279 30.212 32.500 -0.016 0.000 1.239 100 K HN 0.295 nan 8.250 nan 0.000 0.489 101 L N -1.766 119.409 121.223 -0.080 0.000 2.271 101 L HA 0.457 4.899 4.340 0.169 0.000 0.265 101 L C 1.141 177.960 176.870 -0.086 0.000 1.013 101 L CA -0.783 53.988 54.840 -0.115 0.000 0.820 101 L CB 0.753 42.669 42.059 -0.239 0.000 1.352 101 L HN 0.027 nan 8.230 nan 0.000 0.443 102 D N -2.141 118.233 120.400 -0.043 0.000 2.379 102 D HA 0.106 4.848 4.640 0.169 0.000 0.208 102 D C -0.185 176.192 176.300 0.129 0.000 1.065 102 D CA 0.184 54.214 54.000 0.049 0.000 0.848 102 D CB 0.114 40.961 40.800 0.079 0.000 0.949 102 D HN 0.518 nan 8.370 nan 0.000 0.509 103 Y N -1.165 119.073 120.300 -0.104 0.000 2.655 103 Y HA 0.614 5.266 4.550 0.170 0.000 0.336 103 Y C -1.912 173.902 175.900 -0.143 0.000 1.154 103 Y CA -1.901 56.119 58.100 -0.132 0.000 1.055 103 Y CB 1.097 39.477 38.460 -0.132 0.000 1.295 103 Y HN -0.033 nan 8.280 nan 0.000 0.465 104 L N 0.769 121.936 121.223 -0.094 0.000 2.350 104 L HA 0.603 5.045 4.340 0.169 0.000 0.260 104 L C -0.973 175.819 176.870 -0.129 0.000 1.015 104 L CA -0.606 54.113 54.840 -0.201 0.000 0.821 104 L CB 2.705 44.671 42.059 -0.155 0.000 1.370 104 L HN 0.868 nan 8.230 nan 0.000 0.416 105 D N 1.706 121.943 120.400 -0.272 0.000 2.327 105 D HA 0.184 4.926 4.640 0.169 0.000 0.205 105 D C -0.432 175.706 176.300 -0.269 0.000 0.989 105 D CA 0.752 54.464 54.000 -0.480 0.000 0.873 105 D CB 0.495 40.411 40.800 -1.472 0.000 0.955 105 D HN 0.204 nan 8.370 nan 0.000 0.515 106 L N 0.172 121.378 121.223 -0.028 0.000 2.596 106 L HA 0.357 4.799 4.340 0.169 0.000 0.265 106 L C -2.173 174.815 176.870 0.197 0.000 0.962 106 L CA -1.043 53.896 54.840 0.165 0.000 0.891 106 L CB 1.267 43.546 42.059 0.367 0.000 1.248 106 L HN -0.158 nan 8.230 nan 0.000 0.410 107 Y N 5.461 125.766 120.300 0.009 0.000 2.341 107 Y HA 0.754 5.412 4.550 0.181 0.000 0.337 107 Y C -1.211 174.699 175.900 0.017 0.000 1.014 107 Y CA -0.872 57.224 58.100 -0.006 0.000 1.111 107 Y CB 1.357 39.794 38.460 -0.038 0.000 1.194 107 Y HN 0.483 nan 8.280 nan 0.000 0.462 108 L N 6.914 127.927 121.223 -0.350 0.000 2.325 108 L HA 0.448 4.890 4.340 0.169 0.000 0.278 108 L C -0.261 176.379 176.870 -0.384 0.000 1.023 108 L CA -0.937 53.721 54.840 -0.304 0.000 0.811 108 L CB 1.301 43.223 42.059 -0.229 0.000 1.249 108 L HN 0.593 nan 8.230 nan 0.000 0.431 109 I N 1.890 122.360 120.570 -0.166 0.000 2.337 109 I HA 0.116 4.388 4.170 0.169 0.000 0.291 109 I C 1.497 177.612 176.117 -0.003 0.000 1.046 109 I CA -0.370 60.869 61.300 -0.101 0.000 1.324 109 I CB 0.560 38.532 38.000 -0.047 0.000 1.409 109 I HN 0.695 nan 8.210 nan 0.000 0.494 110 H N 5.350 124.372 119.070 -0.080 0.000 2.353 110 H HA -0.067 4.585 4.556 0.159 0.000 0.300 110 H C -0.229 174.809 175.328 -0.484 0.000 1.090 110 H CA 1.393 57.345 56.048 -0.160 0.000 1.327 110 H CB 0.410 30.228 29.762 0.094 0.000 1.383 110 H HN 0.545 nan 8.280 nan 0.000 0.508 111 W N -1.287 120.053 121.300 0.068 0.000 2.882 111 W HA 0.294 5.094 4.660 0.235 0.000 0.345 111 W C -1.917 174.557 176.519 -0.075 0.000 1.125 111 W CA -2.655 54.627 57.345 -0.105 0.000 1.167 111 W CB 0.918 30.161 29.460 -0.361 0.000 1.431 111 W HN -0.116 nan 8.180 nan 0.000 0.543 112 P HA -0.025 nan 4.420 nan 0.000 0.274 112 P C -0.150 177.078 177.300 -0.119 0.000 1.370 112 P CA 1.012 63.798 63.100 -0.523 0.000 0.760 112 P CB -0.037 30.994 31.700 -1.115 0.000 1.308 113 T N -0.020 114.502 114.554 -0.054 0.000 3.050 113 T HA 0.455 4.906 4.350 0.169 0.000 0.310 113 T C 0.110 174.289 174.700 -0.868 0.000 0.978 113 T CA -0.581 61.254 62.100 -0.443 0.000 1.013 113 T CB 1.094 69.656 68.868 -0.510 0.000 1.000 113 T HN -0.110 nan 8.240 nan 0.000 0.447 114 G N 3.876 112.314 108.800 -0.604 0.000 2.356 114 G HA2 0.601 4.662 3.960 0.169 0.000 0.300 114 G HA3 0.601 4.662 3.960 0.169 0.000 0.300 114 G C -0.369 174.381 174.900 -0.250 0.000 1.107 114 G CA -0.549 44.198 45.100 -0.588 0.000 0.960 114 G HN 0.656 nan 8.290 nan 0.000 0.418 115 F N 0.873 120.555 119.950 -0.448 0.000 2.618 115 F HA 0.746 5.378 4.527 0.174 0.000 0.332 115 F C 0.256 175.954 175.800 -0.171 0.000 1.061 115 F CA -1.972 55.880 58.000 -0.248 0.000 0.974 115 F CB 1.610 40.464 39.000 -0.244 0.000 1.310 115 F HN 0.429 nan 8.300 nan 0.000 0.491 116 K N 1.991 122.563 120.400 0.287 0.000 2.412 116 K HA 0.264 4.685 4.320 0.169 0.000 0.284 116 K C -2.684 174.018 176.600 0.169 0.000 1.046 116 K CA -1.252 55.125 56.287 0.151 0.000 0.999 116 K CB 0.215 32.748 32.500 0.055 0.000 0.941 116 K HN 0.355 nan 8.250 nan 0.000 0.474 117 P HA 0.037 nan 4.420 nan 0.000 0.258 117 P C -0.179 177.168 177.300 0.080 0.000 1.187 117 P CA 0.282 63.430 63.100 0.080 0.000 0.767 117 P CB 0.824 32.576 31.700 0.087 0.000 0.770 118 G N 2.654 111.505 108.800 0.085 0.000 2.490 118 G HA2 0.140 4.202 3.960 0.169 0.000 0.308 118 G HA3 0.140 4.202 3.960 0.169 0.000 0.308 118 G C 0.325 175.273 174.900 0.079 0.000 1.286 118 G CA -0.432 44.713 45.100 0.075 0.000 0.825 118 G HN 0.197 nan 8.290 nan 0.000 0.479 119 K N 0.130 120.558 120.400 0.046 0.000 2.020 119 K HA -0.057 4.365 4.320 0.169 0.000 0.212 119 K C 0.730 177.302 176.600 -0.046 0.000 1.050 119 K CA 1.035 57.321 56.287 -0.002 0.000 0.929 119 K CB -0.285 32.204 32.500 -0.018 0.000 0.714 119 K HN 0.486 nan 8.250 nan 0.000 0.443 120 E N 1.869 122.078 120.200 0.015 0.000 2.562 120 E HA -0.130 4.322 4.350 0.169 0.000 0.241 120 E C 0.850 177.614 176.600 0.274 0.000 1.136 120 E CA 0.117 56.568 56.400 0.084 0.000 0.952 120 E CB -0.270 29.471 29.700 0.067 0.000 0.975 120 E HN 0.093 nan 8.360 nan 0.000 0.494 121 F N 1.340 121.414 119.950 0.206 0.000 2.350 121 F HA -0.200 4.437 4.527 0.184 0.000 0.297 121 F C 0.674 176.690 175.800 0.361 0.000 1.030 121 F CA 1.077 59.259 58.000 0.303 0.000 1.446 121 F CB -0.606 38.396 39.000 0.004 0.000 1.121 121 F HN 0.295 nan 8.300 nan 0.000 0.578 122 F N -0.182 119.937 119.950 0.283 0.000 3.483 122 F HA 0.238 4.863 4.527 0.162 0.000 0.402 122 F C -2.528 173.022 175.800 -0.417 0.000 1.202 122 F CA -1.881 55.962 58.000 -0.260 0.000 1.337 122 F CB 0.918 39.931 39.000 0.022 0.000 2.157 122 F HN -0.337 nan 8.300 nan 0.000 0.723 123 P HA 0.371 nan 4.420 nan 0.000 0.287 123 P C -0.846 176.314 177.300 -0.234 0.000 1.281 123 P CA -0.098 62.813 63.100 -0.314 0.000 0.781 123 P CB 1.819 33.315 31.700 -0.340 0.000 0.903 124 L N 2.672 123.826 121.223 -0.116 0.000 2.331 124 L HA 0.243 4.685 4.340 0.169 0.000 0.275 124 L C 1.795 178.626 176.870 -0.065 0.000 1.022 124 L CA -0.668 54.122 54.840 -0.083 0.000 0.812 124 L CB 0.904 42.929 42.059 -0.057 0.000 1.257 124 L HN 0.277 nan 8.230 nan 0.000 0.435 125 D N 0.924 121.287 120.400 -0.063 0.000 2.360 125 D HA -0.288 4.453 4.640 0.169 0.000 0.192 125 D C 1.046 177.322 176.300 -0.040 0.000 1.025 125 D CA 2.102 56.071 54.000 -0.051 0.000 0.903 125 D CB 0.325 41.094 40.800 -0.051 0.000 0.900 125 D HN 0.702 nan 8.370 nan 0.000 0.452 126 E N -2.738 117.441 120.200 -0.035 0.000 4.706 126 E HA -0.162 4.290 4.350 0.169 0.000 0.192 126 E C 0.991 177.576 176.600 -0.026 0.000 0.898 126 E CA 1.400 57.784 56.400 -0.027 0.000 2.363 126 E CB -1.587 28.099 29.700 -0.023 0.000 1.684 126 E HN 0.345 nan 8.360 nan 0.000 0.549 127 S N -0.513 115.169 115.700 -0.030 0.000 3.006 127 S HA 0.553 5.124 4.470 0.169 0.000 0.225 127 S C 1.525 176.101 174.600 -0.039 0.000 1.097 127 S CA 0.001 58.182 58.200 -0.031 0.000 1.260 127 S CB -0.187 62.994 63.200 -0.031 0.000 1.085 127 S HN 0.376 nan 8.310 nan 0.000 0.568 128 G N 1.368 110.142 108.800 -0.043 0.000 2.587 128 G HA2 -0.100 3.962 3.960 0.169 0.000 0.217 128 G HA3 -0.100 3.962 3.960 0.169 0.000 0.217 128 G C 0.622 175.481 174.900 -0.069 0.000 1.240 128 G CA 1.104 46.171 45.100 -0.055 0.000 0.794 128 G HN 0.920 nan 8.290 nan 0.000 0.580 129 N N -0.634 118.022 118.700 -0.073 0.000 2.467 129 N HA 0.451 5.293 4.740 0.169 0.000 0.262 129 N C 0.106 175.568 175.510 -0.080 0.000 1.234 129 N CA -0.049 52.948 53.050 -0.088 0.000 0.952 129 N CB 0.663 nan 38.487 nan 0.000 1.158 129 N HN 0.279 nan 8.380 nan 0.000 0.463 130 V N 1.337 121.203 119.914 -0.081 0.000 2.644 130 V HA -0.029 4.193 4.120 0.169 0.000 0.305 130 V C 0.720 176.785 176.094 -0.049 0.000 1.053 130 V CA -0.185 62.066 62.300 -0.082 0.000 1.186 130 V CB 0.425 32.214 31.823 -0.056 0.000 0.895 130 V HN 0.624 nan 8.190 nan 0.000 0.490 131 V N 9.130 128.996 119.914 -0.081 0.000 2.416 131 V HA 0.080 4.302 4.120 0.169 0.000 0.267 131 V C -1.273 174.826 176.094 0.007 0.000 1.007 131 V CA -0.904 61.366 62.300 -0.050 0.000 1.102 131 V CB -0.357 31.421 31.823 -0.076 0.000 1.035 131 V HN 0.797 nan 8.190 nan 0.000 0.473 132 P HA 0.356 nan 4.420 nan 0.000 0.312 132 P C -0.380 176.978 177.300 0.097 0.000 1.308 132 P CA -0.416 62.771 63.100 0.146 0.000 0.743 132 P CB 0.965 32.750 31.700 0.142 0.000 1.364 133 S N -2.385 113.385 115.700 0.117 0.000 2.541 133 S HA 0.218 4.789 4.470 0.169 0.000 0.280 133 S C 0.551 175.182 174.600 0.053 0.000 1.112 133 S CA -0.580 57.665 58.200 0.075 0.000 0.925 133 S CB 1.245 64.487 63.200 0.069 0.000 1.067 133 S HN 0.544 nan 8.310 nan 0.000 0.479 134 D N 2.566 122.986 120.400 0.035 0.000 2.348 134 D HA -0.077 4.664 4.640 0.169 0.000 0.216 134 D C 1.127 177.453 176.300 0.044 0.000 0.970 134 D CA 1.142 55.154 54.000 0.020 0.000 0.889 134 D CB -0.384 40.422 40.800 0.009 0.000 0.912 134 D HN 0.863 nan 8.370 nan 0.000 0.524 135 T N -0.656 113.943 114.554 0.074 0.000 2.445 135 T HA -0.189 4.263 4.350 0.169 0.000 0.396 135 T C 0.299 175.070 174.700 0.119 0.000 1.050 135 T CA -0.094 62.071 62.100 0.108 0.000 1.065 135 T CB 0.410 69.372 68.868 0.157 0.000 1.012 135 T HN 0.212 nan 8.240 nan 0.000 0.550 136 N N -0.093 118.689 118.700 0.136 0.000 2.369 136 N HA 0.168 5.009 4.740 0.169 0.000 0.287 136 N C 1.095 176.683 175.510 0.130 0.000 1.067 136 N CA -0.754 52.365 53.050 0.116 0.000 0.888 136 N CB 1.464 40.002 38.487 0.084 0.000 1.616 136 N HN 0.515 nan 8.380 nan 0.000 0.482 137 I N 2.566 123.214 120.570 0.129 0.000 2.077 137 I HA -0.349 3.923 4.170 0.169 0.000 0.231 137 I C 2.179 178.383 176.117 0.145 0.000 1.011 137 I CA 1.812 63.200 61.300 0.147 0.000 1.304 137 I CB -1.197 36.885 38.000 0.137 0.000 1.019 137 I HN 0.642 nan 8.210 nan 0.000 0.388 138 L N -0.621 120.676 121.223 0.123 0.000 2.376 138 L HA 0.007 4.449 4.340 0.169 0.000 0.219 138 L C 1.289 178.295 176.870 0.226 0.000 1.133 138 L CA 1.333 56.284 54.840 0.185 0.000 0.816 138 L CB -1.266 40.865 42.059 0.120 0.000 0.933 138 L HN 0.138 nan 8.230 nan 0.000 0.449 139 D N 0.177 120.665 120.400 0.146 0.000 2.344 139 D HA 0.035 4.776 4.640 0.169 0.000 0.242 139 D C 1.400 177.762 176.300 0.103 0.000 1.159 139 D CA 1.155 55.224 54.000 0.114 0.000 0.859 139 D CB 0.191 41.039 40.800 0.080 0.000 0.925 139 D HN 0.680 nan 8.370 nan 0.000 0.510 140 T N -5.307 109.330 114.554 0.138 0.000 3.154 140 T HA -0.066 4.386 4.350 0.169 0.000 0.258 140 T C 1.656 176.445 174.700 0.148 0.000 0.899 140 T CA -0.523 61.630 62.100 0.088 0.000 0.908 140 T CB -0.741 68.116 68.868 -0.017 0.000 1.260 140 T HN 0.275 nan 8.240 nan 0.000 0.521 141 W N 2.410 123.681 121.300 -0.047 0.000 2.313 141 W HA -0.130 4.628 4.660 0.163 0.000 0.293 141 W C 2.063 178.587 176.519 0.008 0.000 1.216 141 W CA 1.371 58.698 57.345 -0.030 0.000 1.223 141 W CB -0.095 29.349 29.460 -0.027 0.000 1.138 141 W HN 0.469 nan 8.180 nan 0.000 0.535 142 A N 0.170 122.955 122.820 -0.058 0.000 1.935 142 A HA 0.095 4.517 4.320 0.169 0.000 0.214 142 A C 1.992 179.498 177.584 -0.131 0.000 1.178 142 A CA 1.359 53.309 52.037 -0.144 0.000 0.640 142 A CB -1.211 17.775 19.000 -0.023 0.000 0.825 142 A HN 0.222 nan 8.150 nan 0.000 0.447 143 A N 0.408 123.191 122.820 -0.062 0.000 2.131 143 A HA -0.101 4.320 4.320 0.169 0.000 0.220 143 A C 2.089 179.631 177.584 -0.070 0.000 1.158 143 A CA 1.772 53.781 52.037 -0.046 0.000 0.665 143 A CB -0.707 18.291 19.000 -0.002 0.000 0.795 143 A HN 0.805 nan 8.150 nan 0.000 0.460 144 M N -3.050 116.475 119.600 -0.124 0.000 2.333 144 M HA 0.323 4.904 4.480 0.169 0.000 0.257 144 M C 0.865 176.978 176.300 -0.311 0.000 1.078 144 M CA 0.523 55.725 55.300 -0.163 0.000 1.005 144 M CB -0.010 32.528 32.600 -0.104 0.000 1.444 144 M HN 0.221 nan 8.290 nan 0.000 0.496 145 E N 1.600 121.582 120.200 -0.364 0.000 2.150 145 E HA -0.152 4.300 4.350 0.169 0.000 0.193 145 E C 1.445 178.000 176.600 -0.076 0.000 0.985 145 E CA 1.250 57.536 56.400 -0.190 0.000 0.814 145 E CB 0.096 29.724 29.700 -0.119 0.000 0.752 145 E HN 0.513 nan 8.360 nan 0.000 0.466 146 E N 0.920 121.059 120.200 -0.101 0.000 2.077 146 E HA -0.140 4.312 4.350 0.169 0.000 0.193 146 E C 1.992 178.542 176.600 -0.083 0.000 0.989 146 E CA 0.682 57.043 56.400 -0.065 0.000 0.800 146 E CB -0.226 29.438 29.700 -0.061 0.000 0.746 146 E HN 0.210 nan 8.360 nan 0.000 0.452 147 L N -0.201 120.953 121.223 -0.115 0.000 2.189 147 L HA -0.196 4.245 4.340 0.169 0.000 0.214 147 L C 2.072 178.840 176.870 -0.169 0.000 1.097 147 L CA 0.612 55.368 54.840 -0.140 0.000 0.764 147 L CB -0.297 41.670 42.059 -0.152 0.000 0.900 147 L HN 0.081 nan 8.230 nan 0.000 0.436 148 V N -0.808 118.975 119.914 -0.219 0.000 2.300 148 V HA -0.204 4.018 4.120 0.169 0.000 0.241 148 V C 2.052 178.051 176.094 -0.159 0.000 1.034 148 V CA 1.555 63.683 62.300 -0.287 0.000 1.021 148 V CB -0.448 30.986 31.823 -0.648 0.000 0.662 148 V HN 0.368 nan 8.190 nan 0.000 0.458 149 D N 0.702 121.071 120.400 -0.051 0.000 2.191 149 D HA -0.249 4.493 4.640 0.169 0.000 0.190 149 D C 1.919 178.197 176.300 -0.038 0.000 1.007 149 D CA 1.828 55.833 54.000 0.008 0.000 0.865 149 D CB -0.324 40.496 40.800 0.033 0.000 0.929 149 D HN 0.587 nan 8.370 nan 0.000 0.447 150 E N -0.409 119.755 120.200 -0.060 0.000 2.511 150 E HA 0.184 4.636 4.350 0.169 0.000 0.196 150 E C 1.468 178.020 176.600 -0.079 0.000 1.066 150 E CA 0.412 56.773 56.400 -0.065 0.000 0.871 150 E CB 0.282 29.941 29.700 -0.068 0.000 0.863 150 E HN 0.412 nan 8.360 nan 0.000 0.520 151 G N 1.030 109.773 108.800 -0.095 0.000 2.399 151 G HA2 -0.376 3.685 3.960 0.169 0.000 0.216 151 G HA3 -0.376 3.685 3.960 0.169 0.000 0.216 151 G C 1.047 175.885 174.900 -0.104 0.000 1.096 151 G CA 0.185 45.223 45.100 -0.103 0.000 0.650 151 G HN 0.242 nan 8.290 nan 0.000 0.512 152 L N 0.143 121.309 121.223 -0.096 0.000 2.123 152 L HA 0.002 4.444 4.340 0.169 0.000 0.217 152 L C 1.028 177.845 176.870 -0.089 0.000 1.081 152 L CA 1.959 56.741 54.840 -0.096 0.000 0.772 152 L CB -0.352 41.617 42.059 -0.151 0.000 0.890 152 L HN 0.310 nan 8.230 nan 0.000 0.437 153 V N -0.614 119.229 119.914 -0.118 0.000 2.668 153 V HA 0.159 4.380 4.120 0.169 0.000 0.304 153 V C 0.283 176.307 176.094 -0.117 0.000 1.071 153 V CA -0.964 61.276 62.300 -0.101 0.000 0.894 153 V CB 2.027 33.762 31.823 -0.146 0.000 1.008 153 V HN 0.068 nan 8.190 nan 0.000 0.425 154 K N 2.711 123.065 120.400 -0.076 0.000 2.504 154 K HA 0.417 4.839 4.320 0.169 0.000 0.195 154 K C 0.401 176.927 176.600 -0.124 0.000 1.036 154 K CA 0.896 57.112 56.287 -0.119 0.000 0.984 154 K CB 0.277 32.708 32.500 -0.116 0.000 0.788 154 K HN 0.841 nan 8.250 nan 0.000 0.488 155 A N 0.582 123.337 122.820 -0.108 0.000 2.489 155 A HA 0.559 4.981 4.320 0.169 0.000 0.293 155 A C -1.770 175.809 177.584 -0.007 0.000 1.004 155 A CA -1.082 50.912 52.037 -0.071 0.000 0.626 155 A CB 0.548 19.567 19.000 0.033 0.000 1.345 155 A HN 0.146 nan 8.150 nan 0.000 0.447 156 I N -2.806 117.788 120.570 0.040 0.000 2.842 156 I HA 0.956 5.228 4.170 0.169 0.000 0.297 156 I C 0.127 176.397 176.117 0.255 0.000 1.380 156 I CA 0.158 61.525 61.300 0.111 0.000 1.018 156 I CB 1.538 39.522 38.000 -0.026 0.000 1.311 156 I HN 1.792 nan 8.210 nan 0.000 0.439 157 G N 3.148 112.098 108.800 0.250 0.000 2.578 157 G HA2 0.695 4.757 3.960 0.169 0.000 0.302 157 G HA3 0.695 4.757 3.960 0.169 0.000 0.302 157 G C -1.730 173.151 174.900 -0.033 0.000 1.243 157 G CA -0.424 44.759 45.100 0.138 0.000 0.843 157 G HN 1.186 nan 8.290 nan 0.000 0.486 158 I N -1.644 118.807 120.570 -0.198 0.000 2.436 158 I HA 0.736 5.008 4.170 0.169 0.000 0.289 158 I C -0.489 175.562 176.117 -0.111 0.000 1.010 158 I CA -0.779 60.325 61.300 -0.328 0.000 1.098 158 I CB 2.197 39.620 38.000 -0.962 0.000 1.266 158 I HN 0.373 nan 8.210 nan 0.000 0.434 159 S N 5.681 121.386 115.700 0.007 0.000 2.422 159 S HA 0.288 4.859 4.470 0.169 0.000 0.298 159 S C 0.195 174.863 174.600 0.113 0.000 1.118 159 S CA -0.245 57.973 58.200 0.029 0.000 1.083 159 S CB -0.234 62.892 63.200 -0.122 0.000 0.971 159 S HN 1.036 nan 8.310 nan 0.000 0.478 160 N N 4.107 122.917 118.700 0.184 0.000 2.556 160 N HA -0.228 4.614 4.740 0.169 0.000 0.288 160 N C -0.799 174.715 175.510 0.007 0.000 1.226 160 N CA 1.031 54.171 53.050 0.149 0.000 0.719 160 N CB -2.115 36.472 38.487 0.168 0.000 0.923 160 N HN 0.680 nan 8.380 nan 0.000 0.544 161 F N -1.552 118.361 119.950 -0.061 0.000 2.171 161 F HA -0.143 4.475 4.527 0.152 0.000 0.529 161 F C -0.106 175.701 175.800 0.012 0.000 1.298 161 F CA -0.012 57.957 58.000 -0.051 0.000 1.696 161 F CB -1.313 37.641 39.000 -0.077 0.000 2.714 161 F HN 0.832 nan 8.300 nan 0.000 0.722 162 N N 1.602 120.416 118.700 0.190 0.000 2.491 162 N HA 0.357 5.198 4.740 0.169 0.000 0.279 162 N C 1.252 176.794 175.510 0.053 0.000 1.236 162 N CA 0.027 53.165 53.050 0.147 0.000 0.982 162 N CB 0.266 38.791 38.487 0.064 0.000 1.194 162 N HN 0.415 nan 8.380 nan 0.000 0.582 163 H N -0.207 118.764 119.070 -0.164 0.000 2.251 163 H HA -0.156 4.500 4.556 0.167 0.000 0.294 163 H C 1.265 176.347 175.328 -0.409 0.000 1.078 163 H CA 1.455 57.218 56.048 -0.475 0.000 1.246 163 H CB -0.848 28.301 29.762 -1.022 0.000 1.358 163 H HN 0.375 nan 8.280 nan 0.000 0.488 164 L N 1.213 121.741 121.223 -1.157 0.000 2.239 164 L HA -0.363 4.079 4.340 0.169 0.000 0.242 164 L C 2.942 179.672 176.870 -0.234 0.000 1.130 164 L CA 2.769 57.261 54.840 -0.580 0.000 0.852 164 L CB -1.393 40.371 42.059 -0.492 0.000 0.959 164 L HN 0.496 nan 8.230 nan 0.000 0.447 165 Q N -1.939 117.799 119.800 -0.103 0.000 2.172 165 Q HA -0.093 4.348 4.340 0.169 0.000 0.200 165 Q C 2.117 178.193 176.000 0.127 0.000 0.964 165 Q CA 1.199 57.062 55.803 0.100 0.000 0.855 165 Q CB -0.072 28.799 28.738 0.220 0.000 0.918 165 Q HN 0.470 nan 8.270 nan 0.000 0.444 166 V N 2.006 121.970 119.914 0.083 0.000 2.231 166 V HA -0.334 3.888 4.120 0.169 0.000 0.248 166 V C 2.292 178.375 176.094 -0.017 0.000 1.054 166 V CA 2.421 64.709 62.300 -0.021 0.000 1.015 166 V CB -0.853 31.073 31.823 0.172 0.000 0.638 166 V HN 0.545 nan 8.190 nan 0.000 0.444 167 E N 0.085 120.303 120.200 0.029 0.000 2.265 167 E HA -0.214 4.238 4.350 0.169 0.000 0.196 167 E C 1.970 178.566 176.600 -0.008 0.000 0.996 167 E CA 1.493 57.926 56.400 0.055 0.000 0.832 167 E CB -0.403 29.314 29.700 0.029 0.000 0.756 167 E HN 0.596 nan 8.360 nan 0.000 0.491 168 M N 0.510 120.082 119.600 -0.046 0.000 2.064 168 M HA -0.073 4.509 4.480 0.169 0.000 0.260 168 M C 2.405 178.671 176.300 -0.055 0.000 1.073 168 M CA 1.537 56.812 55.300 -0.041 0.000 1.124 168 M CB -0.376 32.205 32.600 -0.033 0.000 1.326 168 M HN 0.149 nan 8.290 nan 0.000 0.410 169 I N 1.137 121.624 120.570 -0.139 0.000 2.264 169 I HA -0.266 4.006 4.170 0.169 0.000 0.248 169 I C 1.991 178.037 176.117 -0.118 0.000 1.111 169 I CA 1.235 62.383 61.300 -0.254 0.000 1.382 169 I CB -0.458 37.144 38.000 -0.664 0.000 1.060 169 I HN 0.362 nan 8.210 nan 0.000 0.418 170 L N -1.839 119.340 121.223 -0.073 0.000 2.558 170 L HA 0.153 4.594 4.340 0.169 0.000 0.225 170 L C 1.299 178.188 176.870 0.031 0.000 1.128 170 L CA 1.083 55.926 54.840 0.005 0.000 0.868 170 L CB -1.167 40.898 42.059 0.010 0.000 1.006 170 L HN 0.015 nan 8.230 nan 0.000 0.454 171 N N 0.557 119.270 118.700 0.022 0.000 2.336 171 N HA 0.000 4.842 4.740 0.169 0.000 0.189 171 N C 0.441 175.972 175.510 0.034 0.000 1.113 171 N CA 0.241 53.307 53.050 0.027 0.000 0.858 171 N CB 0.014 38.512 38.487 0.019 0.000 0.970 171 N HN 0.471 nan 8.380 nan 0.000 0.471 172 K N 2.251 122.680 120.400 0.049 0.000 2.447 172 K HA 0.080 4.502 4.320 0.169 0.000 0.281 172 K C -2.428 174.211 176.600 0.064 0.000 1.031 172 K CA -1.135 55.195 56.287 0.071 0.000 1.019 172 K CB 0.482 33.063 32.500 0.134 0.000 0.918 172 K HN -0.086 nan 8.250 nan 0.000 0.476 173 P HA 0.102 nan 4.420 nan 0.000 0.272 173 P C -0.030 177.290 177.300 0.033 0.000 1.223 173 P CA 0.180 63.300 63.100 0.034 0.000 0.784 173 P CB 0.817 32.531 31.700 0.024 0.000 0.923 174 G N 1.277 110.086 108.800 0.015 0.000 2.153 174 G HA2 -0.227 3.835 3.960 0.169 0.000 0.252 174 G HA3 -0.227 3.835 3.960 0.169 0.000 0.252 174 G C 0.029 174.926 174.900 -0.005 0.000 0.994 174 G CA -0.413 44.687 45.100 -0.001 0.000 0.698 174 G HN 0.611 nan 8.290 nan 0.000 0.521 175 L N 0.900 122.135 121.223 0.021 0.000 2.623 175 L HA 0.214 4.656 4.340 0.169 0.000 0.281 175 L C 1.643 178.488 176.870 -0.040 0.000 1.150 175 L CA 0.766 55.634 54.840 0.048 0.000 0.965 175 L CB -0.152 41.972 42.059 0.108 0.000 1.303 175 L HN 0.377 nan 8.230 nan 0.000 0.467 176 K N 4.464 124.789 120.400 -0.126 0.000 2.148 176 K HA -0.068 4.353 4.320 0.169 0.000 0.204 176 K C -0.446 175.793 176.600 -0.602 0.000 1.050 176 K CA 1.119 57.179 56.287 -0.379 0.000 0.942 176 K CB 0.033 32.241 32.500 -0.486 0.000 0.724 176 K HN 0.356 nan 8.250 nan 0.000 0.446 177 Y N 0.521 120.827 120.300 0.009 0.000 2.477 177 Y HA 0.339 4.992 4.550 0.172 0.000 0.347 177 Y C -0.363 175.674 175.900 0.228 0.000 0.981 177 Y CA -1.378 56.750 58.100 0.047 0.000 1.033 177 Y CB 1.727 40.130 38.460 -0.094 0.000 1.245 177 Y HN -0.279 nan 8.280 nan 0.000 0.455 178 K N 4.697 125.330 120.400 0.388 0.000 2.156 178 K HA 0.412 4.834 4.320 0.169 0.000 0.271 178 K C -2.643 174.168 176.600 0.351 0.000 0.995 178 K CA -2.090 54.394 56.287 0.328 0.000 0.890 178 K CB 0.918 33.520 32.500 0.171 0.000 1.073 178 K HN 0.288 nan 8.250 nan 0.000 0.454 179 P HA -0.022 nan 4.420 nan 0.000 0.267 179 P C -0.431 176.920 177.300 0.084 0.000 1.205 179 P CA 0.153 63.337 63.100 0.141 0.000 0.765 179 P CB 1.333 32.888 31.700 -0.242 0.000 0.828 180 A N 4.141 127.027 122.820 0.110 0.000 1.854 180 A HA 0.038 4.460 4.320 0.169 0.000 0.214 180 A C 0.949 178.552 177.584 0.031 0.000 1.192 180 A CA 1.489 53.571 52.037 0.075 0.000 0.611 180 A CB -0.436 18.624 19.000 0.099 0.000 0.832 180 A HN 0.467 nan 8.150 nan 0.000 0.442 181 V N -0.443 119.486 119.914 0.024 0.000 2.925 181 V HA 0.357 4.579 4.120 0.169 0.000 0.311 181 V C -1.238 174.839 176.094 -0.028 0.000 1.104 181 V CA -0.841 61.462 62.300 0.004 0.000 0.954 181 V CB 1.930 33.768 31.823 0.026 0.000 1.022 181 V HN 0.544 nan 8.190 nan 0.000 0.427 182 N N 3.442 122.132 118.700 -0.018 0.000 2.707 182 N HA 0.287 5.128 4.740 0.169 0.000 0.235 182 N C -0.399 175.137 175.510 0.044 0.000 1.028 182 N CA -0.304 52.740 53.050 -0.010 0.000 0.906 182 N CB 0.746 39.240 38.487 0.011 0.000 1.131 182 N HN 0.704 nan 8.380 nan 0.000 0.509 183 Q N 4.519 124.354 119.800 0.059 0.000 2.337 183 Q HA 0.124 4.565 4.340 0.169 0.000 0.255 183 Q C -0.324 175.793 176.000 0.195 0.000 1.205 183 Q CA 0.036 55.917 55.803 0.131 0.000 0.902 183 Q CB 0.100 28.912 28.738 0.122 0.000 1.433 183 Q HN 0.632 nan 8.270 nan 0.000 0.471 184 I N 0.266 120.916 120.570 0.133 0.000 2.822 184 I HA 0.471 4.742 4.170 0.169 0.000 0.312 184 I C -0.159 175.709 176.117 -0.416 0.000 1.011 184 I CA -1.242 60.067 61.300 0.016 0.000 1.105 184 I CB 1.526 39.526 38.000 -0.001 0.000 1.291 184 I HN 0.416 nan 8.210 nan 0.000 0.474 185 E N 3.050 122.662 120.200 -0.981 0.000 2.313 185 E HA 0.480 4.932 4.350 0.169 0.000 0.276 185 E C -0.684 175.594 176.600 -0.536 0.000 1.031 185 E CA -0.779 54.986 56.400 -1.058 0.000 0.857 185 E CB 1.451 30.374 29.700 -1.295 0.000 1.040 185 E HN 0.902 nan 8.360 nan 0.000 0.408 186 C N 3.375 122.435 119.300 -0.401 0.000 3.291 186 C HA 0.827 5.389 4.460 0.169 0.000 0.316 186 C C -1.337 173.565 174.990 -0.148 0.000 1.391 186 C CA -0.111 58.706 59.018 -0.335 0.000 1.394 186 C CB 1.000 28.618 27.740 -0.204 0.000 1.744 186 C HN 1.188 nan 8.230 nan 0.000 0.461 187 H N -0.855 118.261 119.070 0.076 0.000 2.895 187 H HA 0.242 4.900 4.556 0.169 0.000 0.258 187 H C -3.012 172.440 175.328 0.206 0.000 1.423 187 H CA -0.894 55.250 56.048 0.159 0.000 1.235 187 H CB 0.214 30.028 29.762 0.087 0.000 1.818 187 H HN 0.218 nan 8.280 nan 0.000 0.457 188 P HA -0.098 nan 4.420 nan 0.000 0.221 188 P C 0.152 177.598 177.300 0.243 0.000 1.145 188 P CA 1.493 64.672 63.100 0.132 0.000 0.795 188 P CB -0.125 31.459 31.700 -0.194 0.000 0.775 189 Y N -0.795 119.892 120.300 0.644 0.000 2.524 189 Y HA 0.318 4.973 4.550 0.175 0.000 0.266 189 Y C 0.922 177.190 175.900 0.613 0.000 1.180 189 Y CA -1.209 57.255 58.100 0.607 0.000 1.244 189 Y CB -0.858 37.877 38.460 0.457 0.000 1.125 189 Y HN -0.096 nan 8.280 nan 0.000 0.524 190 L N -1.787 119.694 121.223 0.431 0.000 2.404 190 L HA 0.613 5.055 4.340 0.169 0.000 0.272 190 L C 0.563 177.476 176.870 0.072 0.000 0.980 190 L CA -0.574 54.362 54.840 0.161 0.000 0.836 190 L CB 2.048 44.133 42.059 0.043 0.000 1.238 190 L HN 0.025 nan 8.230 nan 0.000 0.408 191 T N -1.171 113.467 114.554 0.141 0.000 3.014 191 T HA -0.042 4.410 4.350 0.169 0.000 0.263 191 T C 0.670 175.381 174.700 0.017 0.000 1.078 191 T CA 0.630 62.794 62.100 0.108 0.000 1.135 191 T CB -0.391 68.576 68.868 0.166 0.000 0.895 191 T HN 0.810 nan 8.240 nan 0.000 0.480 192 Q N 1.060 120.873 119.800 0.022 0.000 2.426 192 Q HA -0.276 4.165 4.340 0.169 0.000 0.359 192 Q C 0.503 176.486 176.000 -0.028 0.000 1.381 192 Q CA 0.667 56.473 55.803 0.005 0.000 1.060 192 Q CB -1.792 26.948 28.738 0.005 0.000 1.253 192 Q HN 0.617 nan 8.270 nan 0.000 0.363 193 E N 1.122 121.307 120.200 -0.024 0.000 2.136 193 E HA -0.273 4.179 4.350 0.169 0.000 0.202 193 E C 1.366 177.889 176.600 -0.129 0.000 1.019 193 E CA 2.355 58.720 56.400 -0.058 0.000 0.819 193 E CB 0.115 29.795 29.700 -0.033 0.000 0.739 193 E HN 0.619 nan 8.360 nan 0.000 0.458 194 K N 0.304 120.588 120.400 -0.193 0.000 2.186 194 K HA 0.010 4.432 4.320 0.169 0.000 0.202 194 K C 1.988 178.259 176.600 -0.548 0.000 1.052 194 K CA 0.784 56.816 56.287 -0.424 0.000 0.965 194 K CB -0.208 31.929 32.500 -0.606 0.000 0.746 194 K HN 0.193 nan 8.250 nan 0.000 0.457 195 L N 0.061 121.134 121.223 -0.249 0.000 2.612 195 L HA 0.167 4.609 4.340 0.169 0.000 0.230 195 L C 1.309 178.195 176.870 0.026 0.000 1.140 195 L CA 0.210 55.065 54.840 0.024 0.000 0.896 195 L CB -0.079 42.190 42.059 0.350 0.000 1.065 195 L HN 0.010 nan 8.230 nan 0.000 0.447 196 I N 1.236 121.774 120.570 -0.053 0.000 2.068 196 I HA -0.330 3.941 4.170 0.169 0.000 0.238 196 I C 1.593 177.668 176.117 -0.071 0.000 1.046 196 I CA 1.853 63.114 61.300 -0.066 0.000 1.306 196 I CB -0.570 37.381 38.000 -0.083 0.000 1.023 196 I HN 0.567 nan 8.210 nan 0.000 0.399 197 Q N -1.311 118.428 119.800 -0.101 0.000 2.244 197 Q HA -0.050 4.391 4.340 0.169 0.000 0.239 197 Q C 0.445 176.408 176.000 -0.062 0.000 0.890 197 Q CA -0.023 55.724 55.803 -0.092 0.000 0.964 197 Q CB -0.049 28.634 28.738 -0.091 0.000 1.076 197 Q HN 0.520 nan 8.270 nan 0.000 0.447 198 Y N -2.740 117.532 120.300 -0.046 0.000 2.527 198 Y HA 0.222 4.871 4.550 0.164 0.000 0.247 198 Y C 0.556 176.500 175.900 0.072 0.000 1.138 198 Y CA -0.269 57.873 58.100 0.069 0.000 1.228 198 Y CB 0.592 39.199 38.460 0.245 0.000 1.252 198 Y HN 0.213 nan 8.280 nan 0.000 0.531 199 C N 1.987 121.185 119.300 -0.170 0.000 2.976 199 C HA 0.364 4.925 4.460 0.169 0.000 0.274 199 C C -0.226 174.699 174.990 -0.109 0.000 1.487 199 C CA 0.395 59.353 59.018 -0.099 0.000 1.789 199 C CB -1.481 26.299 27.740 0.068 0.000 2.771 199 C HN 0.671 nan 8.230 nan 0.000 0.551 200 Q N 0.390 120.103 119.800 -0.146 0.000 1.962 200 Q HA -0.095 4.347 4.340 0.169 0.000 0.265 200 Q C 0.180 176.096 176.000 -0.140 0.000 0.787 200 Q CA 0.807 56.543 55.803 -0.113 0.000 0.429 200 Q CB -1.125 27.567 28.738 -0.076 0.000 0.615 200 Q HN 0.857 nan 8.270 nan 0.000 0.320 201 S N 0.730 116.344 115.700 -0.144 0.000 2.574 201 S HA 0.106 4.678 4.470 0.169 0.000 0.158 201 S C -0.538 173.996 174.600 -0.109 0.000 0.771 201 S CA 0.035 58.155 58.200 -0.135 0.000 1.715 201 S CB -0.087 63.015 63.200 -0.164 0.000 1.155 201 S HN 0.617 nan 8.310 nan 0.000 0.565 202 K N 0.131 120.466 120.400 -0.108 0.000 3.302 202 K HA 0.110 4.532 4.320 0.169 0.000 1.000 202 K C -0.164 176.326 176.600 -0.183 0.000 1.322 202 K CA 0.461 56.663 56.287 -0.142 0.000 1.133 202 K CB -1.495 30.907 32.500 -0.162 0.000 3.237 202 K HN 0.749 nan 8.250 nan 0.000 0.142 203 G N 3.137 111.865 108.800 -0.119 0.000 4.951 203 G HA2 0.498 4.560 3.960 0.169 0.000 0.282 203 G HA3 0.498 4.560 3.960 0.169 0.000 0.282 203 G C -0.017 174.846 174.900 -0.061 0.000 1.301 203 G CA -0.354 44.695 45.100 -0.085 0.000 0.975 203 G HN 0.379 nan 8.290 nan 0.000 0.589 204 I N -0.038 120.490 120.570 -0.070 0.000 2.934 204 I HA 0.328 4.599 4.170 0.169 0.000 0.315 204 I C 0.192 176.286 176.117 -0.039 0.000 0.997 204 I CA -1.064 60.210 61.300 -0.044 0.000 1.184 204 I CB 2.049 40.017 38.000 -0.052 0.000 1.400 204 I HN -0.181 nan 8.210 nan 0.000 0.549 205 V N 4.318 124.217 119.914 -0.024 0.000 2.465 205 V HA 0.196 4.418 4.120 0.169 0.000 0.279 205 V C -0.087 175.998 176.094 -0.014 0.000 1.045 205 V CA -0.561 61.725 62.300 -0.024 0.000 0.938 205 V CB 1.485 33.293 31.823 -0.025 0.000 0.986 205 V HN 0.331 nan 8.190 nan 0.000 0.467 206 V N 4.089 123.993 119.914 -0.017 0.000 2.350 206 V HA 0.319 4.540 4.120 0.169 0.000 0.276 206 V C 0.359 176.458 176.094 0.009 0.000 1.028 206 V CA -0.419 61.880 62.300 -0.003 0.000 0.860 206 V CB 1.356 33.170 31.823 -0.015 0.000 0.990 206 V HN 0.939 nan 8.190 nan 0.000 0.453 207 T N 4.390 118.970 114.554 0.043 0.000 2.762 207 T HA 0.464 4.916 4.350 0.169 0.000 0.303 207 T C 0.542 175.299 174.700 0.095 0.000 0.977 207 T CA -0.168 61.981 62.100 0.080 0.000 0.961 207 T CB 1.058 70.004 68.868 0.131 0.000 0.944 207 T HN 0.869 nan 8.240 nan 0.000 0.481 208 A N 4.633 127.486 122.820 0.054 0.000 2.541 208 A HA 0.400 4.822 4.320 0.169 0.000 0.293 208 A C 0.239 177.901 177.584 0.130 0.000 1.307 208 A CA -0.560 51.495 52.037 0.030 0.000 0.978 208 A CB -0.978 18.016 19.000 -0.011 0.000 1.111 208 A HN 0.850 nan 8.150 nan 0.000 0.535 209 Y N 0.980 121.323 120.300 0.072 0.000 2.281 209 Y HA 0.438 5.067 4.550 0.131 0.000 0.337 209 Y C 0.752 176.736 175.900 0.140 0.000 1.304 209 Y CA -0.687 57.483 58.100 0.117 0.000 1.465 209 Y CB 0.263 38.813 38.460 0.151 0.000 1.350 209 Y HN 0.655 nan 8.280 nan 0.000 0.575 210 S N 1.303 117.318 115.700 0.524 0.000 3.559 210 S HA -0.136 4.436 4.470 0.169 0.000 0.369 210 S C -1.590 173.182 174.600 0.286 0.000 0.987 210 S CA 0.606 59.038 58.200 0.386 0.000 1.187 210 S CB -1.360 62.106 63.200 0.442 0.000 0.914 210 S HN 0.864 nan 8.310 nan 0.000 0.480 211 P HA -0.036 nan 4.420 nan 0.000 0.225 211 P C 0.822 178.228 177.300 0.176 0.000 1.148 211 P CA 0.798 64.018 63.100 0.199 0.000 0.779 211 P CB -0.004 31.792 31.700 0.159 0.000 0.780 212 L N -1.197 120.112 121.223 0.143 0.000 2.685 212 L HA 0.331 4.773 4.340 0.169 0.000 0.233 212 L C 1.610 178.510 176.870 0.050 0.000 1.173 212 L CA 0.375 55.264 54.840 0.081 0.000 0.961 212 L CB -0.957 41.142 42.059 0.066 0.000 1.217 212 L HN 0.051 nan 8.230 nan 0.000 0.478 213 G N -0.276 108.562 108.800 0.062 0.000 2.205 213 G HA2 -0.396 3.666 3.960 0.169 0.000 0.269 213 G HA3 -0.396 3.666 3.960 0.169 0.000 0.269 213 G C 0.556 175.522 174.900 0.109 0.000 0.977 213 G CA 0.505 45.624 45.100 0.032 0.000 0.652 213 G HN 0.424 nan 8.290 nan 0.000 0.539 214 S N -0.426 115.332 115.700 0.097 0.000 3.341 214 S HA -0.104 4.468 4.470 0.169 0.000 0.414 214 S C -0.416 174.154 174.600 -0.049 0.000 0.869 214 S CA 1.037 59.254 58.200 0.028 0.000 1.349 214 S CB -0.023 63.228 63.200 0.086 0.000 0.938 214 S HN 0.728 nan 8.310 nan 0.000 0.615 215 P HA 0.174 nan 4.420 nan 0.000 0.261 215 P C 0.427 177.638 177.300 -0.149 0.000 1.268 215 P CA 0.326 63.380 63.100 -0.076 0.000 0.833 215 P CB 0.082 31.762 31.700 -0.034 0.000 1.231 216 D N 0.304 120.569 120.400 -0.225 0.000 2.395 216 D HA -0.034 4.708 4.640 0.169 0.000 0.226 216 D C 0.371 176.386 176.300 -0.475 0.000 1.146 216 D CA -0.449 53.367 54.000 -0.305 0.000 0.830 216 D CB -0.533 40.092 40.800 -0.292 0.000 0.958 216 D HN 0.170 nan 8.370 nan 0.000 0.501 217 R N 0.529 120.704 120.500 -0.541 0.000 2.474 217 R HA 0.158 4.599 4.340 0.169 0.000 0.339 217 R C -1.739 174.102 176.300 -0.765 0.000 1.033 217 R CA -0.873 54.729 56.100 -0.830 0.000 0.997 217 R CB -0.243 29.445 30.300 -1.021 0.000 0.963 217 R HN -0.178 nan 8.270 nan 0.000 0.438 218 P HA -0.240 nan 4.420 nan 0.000 0.235 218 P C -0.267 177.097 177.300 0.106 0.000 1.143 218 P CA 1.828 64.881 63.100 -0.079 0.000 0.925 218 P CB -0.125 31.672 31.700 0.161 0.000 0.765 219 W N -1.730 119.613 121.300 0.072 0.000 1.694 219 W HA 0.636 5.389 4.660 0.154 0.000 0.425 219 W C -0.294 176.268 176.519 0.071 0.000 0.615 219 W CA -0.833 56.551 57.345 0.065 0.000 2.237 219 W CB -1.029 28.474 29.460 0.072 0.000 1.478 219 W HN -0.075 nan 8.180 nan 0.000 0.427 220 A N 2.753 125.579 122.820 0.009 0.000 3.015 220 A HA 0.240 4.662 4.320 0.169 0.000 0.293 220 A C 1.266 178.874 177.584 0.039 0.000 1.572 220 A CA -0.527 51.486 52.037 -0.040 0.000 1.274 220 A CB -0.258 18.687 19.000 -0.092 0.000 1.156 220 A HN 0.700 nan 8.150 nan 0.000 0.562 221 K N 0.610 121.072 120.400 0.103 0.000 2.273 221 K HA 0.211 4.632 4.320 0.169 0.000 0.206 221 K C -1.035 175.611 176.600 0.078 0.000 1.072 221 K CA 0.281 56.619 56.287 0.085 0.000 0.953 221 K CB -1.611 30.943 32.500 0.090 0.000 1.043 221 K HN 0.262 nan 8.250 nan 0.000 0.477 222 P HA -0.250 nan 4.420 nan 0.000 0.229 222 P C -0.895 176.438 177.300 0.055 0.000 1.147 222 P CA 1.783 64.945 63.100 0.103 0.000 0.949 222 P CB -0.134 31.650 31.700 0.141 0.000 0.786 223 E N -1.219 119.000 120.200 0.032 0.000 5.041 223 E HA -0.197 4.255 4.350 0.169 0.000 0.185 223 E C 0.152 176.748 176.600 -0.006 0.000 1.775 223 E CA 0.708 57.113 56.400 0.010 0.000 1.128 223 E CB -1.097 28.606 29.700 0.005 0.000 1.025 223 E HN 0.509 nan 8.360 nan 0.000 0.332 224 D N 0.437 120.820 120.400 -0.029 0.000 4.436 224 D HA -0.125 4.617 4.640 0.169 0.000 0.158 224 D C -2.358 173.894 176.300 -0.081 0.000 0.927 224 D CA 0.537 54.493 54.000 -0.073 0.000 1.001 224 D CB -0.977 39.764 40.800 -0.097 0.000 0.623 224 D HN 0.312 nan 8.370 nan 0.000 0.652 225 P HA 0.335 nan 4.420 nan 0.000 0.265 225 P C -1.177 176.055 177.300 -0.114 0.000 1.187 225 P CA 0.342 63.270 63.100 -0.287 0.000 0.766 225 P CB 0.649 31.876 31.700 -0.788 0.000 0.820 226 S N 1.596 117.267 115.700 -0.049 0.000 2.680 226 S HA 0.151 4.722 4.470 0.169 0.000 0.140 226 S C 1.002 175.618 174.600 0.026 0.000 1.357 226 S CA -0.488 57.716 58.200 0.006 0.000 1.201 226 S CB -0.241 62.954 63.200 -0.009 0.000 1.547 226 S HN 0.351 nan 8.310 nan 0.000 0.411 227 L N 1.096 122.328 121.223 0.014 0.000 2.043 227 L HA -0.182 4.259 4.340 0.169 0.000 0.212 227 L C 2.006 178.865 176.870 -0.018 0.000 1.075 227 L CA 1.729 56.542 54.840 -0.045 0.000 0.752 227 L CB -0.314 41.662 42.059 -0.139 0.000 0.891 227 L HN 0.590 nan 8.230 nan 0.000 0.432 228 L N -0.636 120.584 121.223 -0.006 0.000 2.083 228 L HA -0.186 4.255 4.340 0.169 0.000 0.209 228 L C 1.469 178.339 176.870 -0.000 0.000 1.083 228 L CA 1.099 55.937 54.840 -0.002 0.000 0.752 228 L CB -0.252 41.806 42.059 -0.001 0.000 0.899 228 L HN 0.291 nan 8.230 nan 0.000 0.433 229 E N -0.101 120.100 120.200 0.001 0.000 2.511 229 E HA 0.092 4.543 4.350 0.169 0.000 0.214 229 E C -0.529 176.073 176.600 0.002 0.000 1.062 229 E CA -0.051 56.348 56.400 -0.002 0.000 1.213 229 E CB -0.047 29.648 29.700 -0.008 0.000 1.214 229 E HN 0.227 nan 8.360 nan 0.000 0.441 230 D N 1.317 121.728 120.400 0.018 0.000 2.233 230 D HA 0.146 4.888 4.640 0.169 0.000 0.240 230 D C -1.827 174.492 176.300 0.031 0.000 1.074 230 D CA -2.372 51.646 54.000 0.031 0.000 0.838 230 D CB 2.339 43.194 40.800 0.092 0.000 1.124 230 D HN -0.222 nan 8.370 nan 0.000 0.475 231 P HA -0.144 nan 4.420 nan 0.000 0.216 231 P C 0.851 178.171 177.300 0.033 0.000 1.157 231 P CA 1.583 64.686 63.100 0.005 0.000 0.880 231 P CB 0.236 31.926 31.700 -0.017 0.000 0.791 232 R N -1.591 118.950 120.500 0.068 0.000 2.236 232 R HA 0.130 4.572 4.340 0.169 0.000 0.208 232 R C 2.323 178.718 176.300 0.157 0.000 1.036 232 R CA 0.447 56.629 56.100 0.136 0.000 1.001 232 R CB -0.625 29.811 30.300 0.226 0.000 0.896 232 R HN 0.268 nan 8.270 nan 0.000 0.464 233 I N 1.010 121.657 120.570 0.128 0.000 2.339 233 I HA -0.187 4.085 4.170 0.169 0.000 0.245 233 I C 2.230 178.358 176.117 0.019 0.000 1.096 233 I CA 0.906 62.241 61.300 0.058 0.000 1.408 233 I CB -0.000 38.026 38.000 0.045 0.000 1.092 233 I HN 0.039 nan 8.210 nan 0.000 0.423 234 K N 0.906 121.316 120.400 0.016 0.000 2.169 234 K HA -0.340 4.082 4.320 0.169 0.000 0.213 234 K C 1.851 178.443 176.600 -0.013 0.000 1.050 234 K CA 2.212 58.499 56.287 -0.001 0.000 0.935 234 K CB -0.221 32.279 32.500 -0.000 0.000 0.722 234 K HN 0.526 nan 8.250 nan 0.000 0.468 235 A N 1.190 124.006 122.820 -0.006 0.000 1.855 235 A HA -0.092 4.330 4.320 0.169 0.000 0.213 235 A C 1.949 179.507 177.584 -0.044 0.000 1.195 235 A CA 1.167 53.189 52.037 -0.024 0.000 0.610 235 A CB -0.389 18.603 19.000 -0.014 0.000 0.837 235 A HN 0.296 nan 8.150 nan 0.000 0.444 236 I N 0.636 121.194 120.570 -0.020 0.000 2.141 236 I HA -0.405 3.867 4.170 0.169 0.000 0.243 236 I C 2.752 178.873 176.117 0.006 0.000 1.035 236 I CA 2.209 63.506 61.300 -0.004 0.000 1.302 236 I CB -1.906 36.115 38.000 0.035 0.000 1.006 236 I HN 0.365 nan 8.210 nan 0.000 0.413 237 A N 0.612 123.435 122.820 0.005 0.000 1.930 237 A HA 0.063 4.485 4.320 0.169 0.000 0.217 237 A C 2.599 180.134 177.584 -0.080 0.000 1.175 237 A CA 1.909 53.930 52.037 -0.026 0.000 0.627 237 A CB -0.733 18.248 19.000 -0.032 0.000 0.815 237 A HN 0.487 nan 8.150 nan 0.000 0.443 238 A N -0.284 122.490 122.820 -0.077 0.000 1.877 238 A HA -0.152 4.270 4.320 0.169 0.000 0.216 238 A C 2.096 179.600 177.584 -0.133 0.000 1.186 238 A CA 1.764 53.747 52.037 -0.089 0.000 0.620 238 A CB -0.403 18.555 19.000 -0.069 0.000 0.822 238 A HN 0.299 nan 8.150 nan 0.000 0.443 239 K N -0.567 119.710 120.400 -0.204 0.000 2.211 239 K HA -0.126 4.295 4.320 0.169 0.000 0.204 239 K C 0.654 177.024 176.600 -0.383 0.000 1.047 239 K CA 1.065 57.157 56.287 -0.324 0.000 0.935 239 K CB -0.264 31.948 32.500 -0.480 0.000 0.728 239 K HN 0.656 nan 8.250 nan 0.000 0.452 240 H N -0.048 118.962 119.070 -0.099 0.000 2.487 240 H HA 0.101 4.759 4.556 0.170 0.000 0.290 240 H C 0.248 175.447 175.328 -0.215 0.000 1.081 240 H CA -0.361 55.597 56.048 -0.150 0.000 1.116 240 H CB -0.264 29.360 29.762 -0.230 0.000 1.560 240 H HN 0.237 nan 8.280 nan 0.000 0.548 241 N N 1.787 120.433 118.700 -0.090 0.000 2.666 241 N HA -0.203 4.638 4.740 0.169 0.000 0.249 241 N C -0.487 174.925 175.510 -0.163 0.000 1.063 241 N CA 0.619 53.606 53.050 -0.105 0.000 0.750 241 N CB -0.160 38.285 38.487 -0.071 0.000 0.992 241 N HN 0.220 nan 8.380 nan 0.000 0.542 242 K N -0.038 120.217 120.400 -0.242 0.000 2.258 242 K HA 0.391 4.813 4.320 0.169 0.000 0.236 242 K C 0.639 177.122 176.600 -0.195 0.000 1.008 242 K CA -0.405 55.681 56.287 -0.334 0.000 0.869 242 K CB 0.870 32.907 32.500 -0.772 0.000 1.171 242 K HN 0.196 nan 8.250 nan 0.000 0.447 243 T N -3.039 111.424 114.554 -0.153 0.000 2.847 243 T HA 0.131 4.582 4.350 0.169 0.000 0.279 243 T C 1.460 176.134 174.700 -0.043 0.000 0.984 243 T CA 0.046 62.100 62.100 -0.077 0.000 0.988 243 T CB 0.638 69.482 68.868 -0.040 0.000 1.040 243 T HN 0.614 nan 8.240 nan 0.000 0.528 244 T N -0.545 113.999 114.554 -0.017 0.000 2.708 244 T HA -0.098 4.354 4.350 0.169 0.000 0.266 244 T C 2.382 177.098 174.700 0.026 0.000 1.037 244 T CA 1.175 63.279 62.100 0.005 0.000 1.146 244 T CB -1.232 67.637 68.868 0.001 0.000 0.865 244 T HN 0.891 nan 8.240 nan 0.000 0.435 245 A N 2.352 125.187 122.820 0.026 0.000 1.896 245 A HA -0.299 4.123 4.320 0.169 0.000 0.220 245 A C 2.483 180.109 177.584 0.071 0.000 1.206 245 A CA 2.396 54.462 52.037 0.047 0.000 0.647 245 A CB -1.219 17.807 19.000 0.044 0.000 0.828 245 A HN 0.754 nan 8.150 nan 0.000 0.455 246 Q N -0.792 119.045 119.800 0.063 0.000 2.197 246 Q HA -0.143 4.299 4.340 0.169 0.000 0.207 246 Q C 2.009 178.163 176.000 0.255 0.000 0.984 246 Q CA 1.689 57.570 55.803 0.131 0.000 0.869 246 Q CB -0.454 28.331 28.738 0.078 0.000 0.906 246 Q HN 0.543 nan 8.270 nan 0.000 0.426 247 V N 0.316 120.341 119.914 0.186 0.000 2.788 247 V HA -0.159 4.063 4.120 0.169 0.000 0.251 247 V C 1.956 178.147 176.094 0.161 0.000 1.068 247 V CA 0.743 63.191 62.300 0.247 0.000 1.090 247 V CB -0.229 31.688 31.823 0.156 0.000 0.710 247 V HN 0.256 nan 8.190 nan 0.000 0.467 248 L N -0.228 121.064 121.223 0.116 0.000 2.017 248 L HA -0.090 4.352 4.340 0.169 0.000 0.208 248 L C 2.145 179.131 176.870 0.193 0.000 1.073 248 L CA 1.892 56.808 54.840 0.127 0.000 0.745 248 L CB -0.718 41.388 42.059 0.078 0.000 0.894 248 L HN 0.217 nan 8.230 nan 0.000 0.432 249 I N -1.257 119.387 120.570 0.123 0.000 2.090 249 I HA -0.337 3.934 4.170 0.169 0.000 0.236 249 I C 2.639 178.759 176.117 0.005 0.000 1.064 249 I CA 1.084 62.424 61.300 0.067 0.000 1.324 249 I CB -0.294 37.730 38.000 0.040 0.000 1.044 249 I HN 0.189 nan 8.210 nan 0.000 0.399 250 R N 0.997 121.468 120.500 -0.048 0.000 2.133 250 R HA -0.291 4.150 4.340 0.169 0.000 0.245 250 R C 2.211 178.482 176.300 -0.048 0.000 1.137 250 R CA 2.060 58.054 56.100 -0.177 0.000 0.947 250 R CB -1.152 28.930 30.300 -0.363 0.000 0.865 250 R HN 0.298 nan 8.270 nan 0.000 0.437 251 F N 1.907 121.793 119.950 -0.107 0.000 2.045 251 F HA -0.233 4.396 4.527 0.170 0.000 0.297 251 F C -0.920 174.844 175.800 -0.059 0.000 1.114 251 F CA 2.408 60.364 58.000 -0.073 0.000 1.207 251 F CB -1.247 37.732 39.000 -0.036 0.000 0.964 251 F HN 0.175 nan 8.300 nan 0.000 0.486 252 P HA -0.281 nan 4.420 nan 0.000 0.215 252 P C 2.035 179.212 177.300 -0.205 0.000 1.157 252 P CA 2.708 65.621 63.100 -0.313 0.000 0.868 252 P CB -0.714 30.899 31.700 -0.146 0.000 0.788 253 M N -0.637 118.886 119.600 -0.128 0.000 2.192 253 M HA -0.217 4.365 4.480 0.169 0.000 0.259 253 M C 2.100 178.330 176.300 -0.116 0.000 1.071 253 M CA 2.053 57.293 55.300 -0.099 0.000 1.082 253 M CB -1.049 31.502 32.600 -0.081 0.000 1.373 253 M HN -0.093 nan 8.290 nan 0.000 0.408 254 Q N 0.337 120.047 119.800 -0.150 0.000 2.392 254 Q HA 0.099 4.541 4.340 0.169 0.000 0.203 254 Q C 1.070 176.988 176.000 -0.137 0.000 0.917 254 Q CA 0.156 55.879 55.803 -0.133 0.000 0.939 254 Q CB 0.346 29.009 28.738 -0.125 0.000 1.063 254 Q HN 0.600 nan 8.270 nan 0.000 0.516 255 R N 0.030 120.418 120.500 -0.188 0.000 2.427 255 R HA 0.126 4.568 4.340 0.169 0.000 0.262 255 R C -0.223 175.999 176.300 -0.130 0.000 0.943 255 R CA -0.038 55.955 56.100 -0.179 0.000 1.081 255 R CB 0.445 30.580 30.300 -0.275 0.000 1.166 255 R HN 0.133 nan 8.270 nan 0.000 0.534 256 N N 0.022 118.658 118.700 -0.107 0.000 2.921 256 N HA -0.133 4.708 4.740 0.169 0.000 0.248 256 N C -1.382 174.083 175.510 -0.073 0.000 1.118 256 N CA 0.588 53.590 53.050 -0.080 0.000 0.740 256 N CB -0.946 37.500 38.487 -0.068 0.000 1.091 256 N HN 0.047 nan 8.380 nan 0.000 0.553 257 L N -0.788 120.385 121.223 -0.083 0.000 2.271 257 L HA 0.739 5.181 4.340 0.169 0.000 0.265 257 L C 0.286 177.137 176.870 -0.032 0.000 1.013 257 L CA -0.921 53.880 54.840 -0.066 0.000 0.820 257 L CB 1.742 43.744 42.059 -0.095 0.000 1.352 257 L HN -0.120 nan 8.230 nan 0.000 0.443 258 V N 0.803 120.715 119.914 -0.004 0.000 2.495 258 V HA 0.569 4.790 4.120 0.169 0.000 0.298 258 V C -0.747 175.380 176.094 0.056 0.000 1.031 258 V CA -0.839 61.487 62.300 0.043 0.000 0.871 258 V CB 1.775 33.646 31.823 0.079 0.000 0.988 258 V HN 0.394 nan 8.190 nan 0.000 0.432 259 V N 4.963 124.914 119.914 0.061 0.000 2.357 259 V HA 0.508 4.730 4.120 0.169 0.000 0.284 259 V C -0.046 176.085 176.094 0.063 0.000 1.018 259 V CA -0.470 61.868 62.300 0.063 0.000 0.841 259 V CB 1.197 33.050 31.823 0.050 0.000 0.991 259 V HN 0.820 nan 8.190 nan 0.000 0.437 260 I N 2.790 123.418 120.570 0.096 0.000 2.318 260 I HA 0.423 4.695 4.170 0.169 0.000 0.285 260 I C -2.211 173.985 176.117 0.131 0.000 1.127 260 I CA -2.041 59.308 61.300 0.081 0.000 1.243 260 I CB 0.558 38.599 38.000 0.068 0.000 1.498 260 I HN 0.349 nan 8.210 nan 0.000 0.535 261 P HA -0.075 nan 4.420 nan 0.000 0.261 261 P C -0.507 176.859 177.300 0.110 0.000 1.183 261 P CA 0.244 63.430 63.100 0.144 0.000 0.761 261 P CB 0.889 32.690 31.700 0.169 0.000 0.785 262 K N 2.554 123.000 120.400 0.077 0.000 2.156 262 K HA 0.458 4.879 4.320 0.169 0.000 0.271 262 K C -0.655 175.944 176.600 -0.001 0.000 0.995 262 K CA -0.384 55.915 56.287 0.019 0.000 0.890 262 K CB 1.109 33.603 32.500 -0.009 0.000 1.073 262 K HN 0.509 nan 8.250 nan 0.000 0.454 263 S N 1.937 117.620 115.700 -0.028 0.000 2.570 263 S HA 0.287 4.858 4.470 0.169 0.000 0.270 263 S C 0.015 174.577 174.600 -0.064 0.000 1.149 263 S CA -0.561 57.614 58.200 -0.041 0.000 0.837 263 S CB 1.280 64.475 63.200 -0.008 0.000 1.124 263 S HN 0.396 nan 8.310 nan 0.000 0.465 264 V N 0.613 120.488 119.914 -0.066 0.000 3.514 264 V HA 0.438 4.660 4.120 0.169 0.000 0.301 264 V C 0.197 176.263 176.094 -0.046 0.000 1.346 264 V CA 0.166 62.429 62.300 -0.062 0.000 1.156 264 V CB -0.393 31.393 31.823 -0.062 0.000 1.029 264 V HN 0.708 nan 8.190 nan 0.000 0.428 265 T N 2.776 117.308 114.554 -0.036 0.000 2.842 265 T HA 0.422 4.874 4.350 0.169 0.000 0.308 265 T C -1.926 172.769 174.700 -0.008 0.000 1.041 265 T CA -0.837 61.250 62.100 -0.022 0.000 0.964 265 T CB 1.800 70.656 68.868 -0.019 0.000 0.972 265 T HN 0.124 nan 8.240 nan 0.000 0.460 266 P HA -0.185 nan 4.420 nan 0.000 0.215 266 P C 1.455 178.770 177.300 0.025 0.000 1.163 266 P CA 1.223 64.325 63.100 0.003 0.000 0.894 266 P CB 0.294 31.994 31.700 -0.001 0.000 0.791 267 E N -0.636 119.578 120.200 0.023 0.000 2.239 267 E HA -0.327 4.125 4.350 0.169 0.000 0.240 267 E C 1.956 178.586 176.600 0.051 0.000 1.079 267 E CA 2.346 58.765 56.400 0.031 0.000 0.991 267 E CB -0.526 29.185 29.700 0.019 0.000 0.863 267 E HN 0.440 nan 8.360 nan 0.000 0.491 268 R N 0.153 120.681 120.500 0.046 0.000 2.254 268 R HA 0.144 4.586 4.340 0.169 0.000 0.195 268 R C 2.241 178.609 176.300 0.112 0.000 0.957 268 R CA 0.416 56.555 56.100 0.066 0.000 1.024 268 R CB -0.218 30.107 30.300 0.043 0.000 0.952 268 R HN 0.172 nan 8.270 nan 0.000 0.484 269 I N 2.370 122.995 120.570 0.091 0.000 2.069 269 I HA -0.321 3.950 4.170 0.169 0.000 0.237 269 I C 2.775 179.073 176.117 0.302 0.000 1.053 269 I CA 1.824 63.217 61.300 0.155 0.000 1.311 269 I CB -0.551 37.450 38.000 0.002 0.000 1.030 269 I HN 0.285 nan 8.210 nan 0.000 0.398 270 A N 0.973 123.911 122.820 0.196 0.000 1.892 270 A HA -0.327 4.095 4.320 0.169 0.000 0.218 270 A C 2.186 179.897 177.584 0.212 0.000 1.188 270 A CA 2.430 54.592 52.037 0.209 0.000 0.631 270 A CB -0.932 18.145 19.000 0.129 0.000 0.822 270 A HN 0.637 nan 8.150 nan 0.000 0.447 271 E N 0.662 120.952 120.200 0.149 0.000 2.065 271 E HA -0.271 4.181 4.350 0.169 0.000 0.201 271 E C 1.654 178.328 176.600 0.123 0.000 1.016 271 E CA 2.018 58.487 56.400 0.116 0.000 0.818 271 E CB -0.565 29.178 29.700 0.071 0.000 0.749 271 E HN 0.588 nan 8.360 nan 0.000 0.453 272 N N -0.620 118.182 118.700 0.169 0.000 2.205 272 N HA -0.161 4.680 4.740 0.169 0.000 0.186 272 N C 1.401 176.993 175.510 0.136 0.000 1.015 272 N CA 1.216 54.368 53.050 0.170 0.000 0.862 272 N CB -0.359 38.275 38.487 0.245 0.000 0.986 272 N HN 0.249 nan 8.380 nan 0.000 0.429 273 F N 1.909 121.839 119.950 -0.034 0.000 2.661 273 F HA 0.070 4.694 4.527 0.162 0.000 0.298 273 F C 0.956 176.692 175.800 -0.107 0.000 1.137 273 F CA 0.470 58.340 58.000 -0.216 0.000 1.454 273 F CB 0.056 38.890 39.000 -0.277 0.000 1.103 273 F HN -0.176 nan 8.300 nan 0.000 0.577 274 K N 0.380 120.775 120.400 -0.009 0.000 3.322 274 K HA 0.081 4.502 4.320 0.169 0.000 0.291 274 K C 0.710 177.223 176.600 -0.144 0.000 1.131 274 K CA 0.034 56.294 56.287 -0.046 0.000 1.185 274 K CB -0.047 32.478 32.500 0.042 0.000 1.338 274 K HN 0.099 nan 8.250 nan 0.000 0.380 275 V N 0.466 120.058 119.914 -0.537 0.000 3.070 275 V HA 0.129 4.350 4.120 0.169 0.000 0.345 275 V C -0.142 175.453 176.094 -0.831 0.000 1.403 275 V CA -0.139 61.841 62.300 -0.534 0.000 1.155 275 V CB -0.249 31.274 31.823 -0.500 0.000 1.140 275 V HN 0.332 nan 8.190 nan 0.000 0.505 276 F N 0.223 120.101 119.950 -0.121 0.000 2.717 276 F HA 0.194 4.820 4.527 0.164 0.000 0.295 276 F C 2.029 177.781 175.800 -0.079 0.000 1.117 276 F CA 0.467 58.373 58.000 -0.156 0.000 1.361 276 F CB -0.133 38.751 39.000 -0.193 0.000 1.112 276 F HN 0.381 nan 8.300 nan 0.000 0.594 277 D N 1.471 121.942 120.400 0.118 0.000 2.182 277 D HA -0.198 4.544 4.640 0.169 0.000 0.201 277 D C 0.528 176.936 176.300 0.180 0.000 0.986 277 D CA 1.090 55.173 54.000 0.138 0.000 0.847 277 D CB -0.800 40.078 40.800 0.131 0.000 0.942 277 D HN 0.271 nan 8.370 nan 0.000 0.467 278 F N -0.780 119.114 119.950 -0.094 0.000 2.538 278 F HA 0.763 5.391 4.527 0.169 0.000 0.325 278 F C -0.528 175.185 175.800 -0.144 0.000 1.066 278 F CA -2.271 55.653 58.000 -0.128 0.000 0.946 278 F CB 1.244 40.133 39.000 -0.185 0.000 1.199 278 F HN -0.342 nan 8.300 nan 0.000 0.473 279 E N 2.450 122.535 120.200 -0.191 0.000 2.133 279 E HA 0.502 4.953 4.350 0.169 0.000 0.274 279 E C -1.260 175.195 176.600 -0.241 0.000 0.930 279 E CA -0.522 55.729 56.400 -0.248 0.000 0.770 279 E CB 1.060 30.693 29.700 -0.112 0.000 1.104 279 E HN 0.725 nan 8.360 nan 0.000 0.403 280 L N 2.830 123.882 121.223 -0.284 0.000 2.416 280 L HA 0.215 4.656 4.340 0.169 0.000 0.272 280 L C 0.757 177.610 176.870 -0.028 0.000 1.161 280 L CA -0.257 54.501 54.840 -0.136 0.000 0.845 280 L CB 0.613 42.644 42.059 -0.047 0.000 1.119 280 L HN 0.523 nan 8.230 nan 0.000 0.464 281 S N 1.157 116.890 115.700 0.056 0.000 2.576 281 S HA -0.016 4.556 4.470 0.169 0.000 0.272 281 S C 1.453 176.076 174.600 0.039 0.000 1.352 281 S CA 0.019 58.253 58.200 0.056 0.000 1.021 281 S CB 1.170 64.423 63.200 0.087 0.000 0.887 281 S HN 0.724 nan 8.310 nan 0.000 0.542 282 S N 0.774 116.490 115.700 0.027 0.000 2.434 282 S HA -0.270 4.301 4.470 0.169 0.000 0.243 282 S C 1.822 176.436 174.600 0.023 0.000 1.045 282 S CA 2.168 60.380 58.200 0.021 0.000 1.019 282 S CB -0.622 62.587 63.200 0.015 0.000 0.811 282 S HN 0.842 nan 8.310 nan 0.000 0.485 283 Q N 0.760 120.577 119.800 0.028 0.000 2.204 283 Q HA 0.043 4.485 4.340 0.169 0.000 0.198 283 Q C 1.571 177.571 176.000 0.001 0.000 0.946 283 Q CA 1.561 57.374 55.803 0.017 0.000 0.859 283 Q CB -0.247 28.502 28.738 0.019 0.000 0.946 283 Q HN 0.559 nan 8.270 nan 0.000 0.474 284 D N -0.393 120.020 120.400 0.022 0.000 2.219 284 D HA -0.149 4.592 4.640 0.169 0.000 0.205 284 D C 1.547 177.828 176.300 -0.031 0.000 0.970 284 D CA 0.922 54.916 54.000 -0.010 0.000 0.851 284 D CB 0.072 40.915 40.800 0.071 0.000 0.943 284 D HN 0.277 nan 8.370 nan 0.000 0.488 285 M N 0.443 120.063 119.600 0.033 0.000 2.123 285 M HA -0.072 4.510 4.480 0.169 0.000 0.263 285 M C 2.139 178.479 176.300 0.065 0.000 1.069 285 M CA 1.236 56.590 55.300 0.091 0.000 1.133 285 M CB -0.462 32.184 32.600 0.076 0.000 1.356 285 M HN -0.184 nan 8.290 nan 0.000 0.415 286 T N -0.341 114.226 114.554 0.022 0.000 2.778 286 T HA -0.147 4.305 4.350 0.169 0.000 0.269 286 T C 1.650 176.328 174.700 -0.038 0.000 1.050 286 T CA 1.979 64.084 62.100 0.009 0.000 1.137 286 T CB -0.421 68.453 68.868 0.008 0.000 0.860 286 T HN 0.442 nan 8.240 nan 0.000 0.468 287 T N 1.569 116.056 114.554 -0.112 0.000 2.894 287 T HA 0.220 4.672 4.350 0.169 0.000 0.258 287 T C 1.858 176.213 174.700 -0.574 0.000 1.043 287 T CA 0.448 62.379 62.100 -0.280 0.000 1.141 287 T CB -0.206 68.490 68.868 -0.285 0.000 0.873 287 T HN 0.233 nan 8.240 nan 0.000 0.449 288 L N 0.882 121.812 121.223 -0.488 0.000 2.465 288 L HA 0.135 4.577 4.340 0.169 0.000 0.224 288 L C 1.902 178.632 176.870 -0.233 0.000 1.145 288 L CA 0.576 55.024 54.840 -0.653 0.000 0.834 288 L CB -0.309 41.193 42.059 -0.929 0.000 0.944 288 L HN 0.269 nan 8.230 nan 0.000 0.451 289 L N -1.286 119.939 121.223 0.005 0.000 2.375 289 L HA -0.034 4.408 4.340 0.169 0.000 0.215 289 L C 2.585 179.547 176.870 0.153 0.000 1.108 289 L CA 0.756 55.700 54.840 0.173 0.000 0.830 289 L CB -0.248 41.912 42.059 0.167 0.000 0.959 289 L HN 0.312 nan 8.230 nan 0.000 0.457 290 S N -1.348 114.410 115.700 0.097 0.000 2.489 290 S HA -0.122 4.450 4.470 0.169 0.000 0.228 290 S C 1.729 176.601 174.600 0.454 0.000 0.995 290 S CA 0.308 58.638 58.200 0.215 0.000 0.934 290 S CB -0.446 62.869 63.200 0.193 0.000 0.771 290 S HN 0.315 nan 8.310 nan 0.000 0.522 291 Y N 2.381 122.762 120.300 0.134 0.000 2.651 291 Y HA 0.204 4.855 4.550 0.168 0.000 0.296 291 Y C 1.085 177.195 175.900 0.351 0.000 1.150 291 Y CA -0.873 57.365 58.100 0.231 0.000 1.348 291 Y CB -1.660 36.991 38.460 0.319 0.000 0.983 291 Y HN 0.314 nan 8.280 nan 0.000 0.555 292 N N 1.778 120.726 118.700 0.414 0.000 2.396 292 N HA -0.078 4.763 4.740 0.169 0.000 0.287 292 N C 0.649 176.321 175.510 0.271 0.000 1.316 292 N CA 0.187 53.450 53.050 0.355 0.000 0.972 292 N CB 0.096 38.726 38.487 0.238 0.000 1.341 292 N HN 0.209 nan 8.380 nan 0.000 0.487 293 R N 2.511 123.198 120.500 0.311 0.000 2.328 293 R HA 0.062 4.504 4.340 0.169 0.000 0.200 293 R C -0.065 176.397 176.300 0.271 0.000 0.983 293 R CA -0.105 56.118 56.100 0.205 0.000 1.062 293 R CB -0.372 29.951 30.300 0.038 0.000 0.956 293 R HN 0.554 nan 8.270 nan 0.000 0.479 294 N N -0.424 118.441 118.700 0.275 0.000 2.708 294 N HA -0.212 4.629 4.740 0.169 0.000 0.251 294 N C -0.954 174.719 175.510 0.271 0.000 1.123 294 N CA 1.268 54.453 53.050 0.224 0.000 0.739 294 N CB -1.420 37.158 38.487 0.153 0.000 1.113 294 N HN 0.483 nan 8.380 nan 0.000 0.561 295 W N 2.652 124.050 121.300 0.163 0.000 2.292 295 W HA 0.416 5.185 4.660 0.181 0.000 0.352 295 W C 0.638 177.275 176.519 0.197 0.000 0.962 295 W CA -0.957 56.495 57.345 0.178 0.000 1.496 295 W CB 0.123 29.714 29.460 0.217 0.000 1.381 295 W HN -0.018 nan 8.180 nan 0.000 0.363 296 R N 3.396 123.654 120.500 -0.403 0.000 2.623 296 R HA 0.142 4.584 4.340 0.169 0.000 0.271 296 R C 0.260 176.152 176.300 -0.681 0.000 1.043 296 R CA 0.315 56.107 56.100 -0.515 0.000 1.083 296 R CB 1.050 31.116 30.300 -0.391 0.000 0.974 296 R HN 0.579 nan 8.270 nan 0.000 0.436 297 V N 2.847 122.533 119.914 -0.379 0.000 3.612 297 V HA -0.031 4.191 4.120 0.169 0.000 0.268 297 V C 0.752 177.135 176.094 0.482 0.000 1.365 297 V CA 0.481 62.747 62.300 -0.057 0.000 1.044 297 V CB 0.818 32.574 31.823 -0.112 0.000 0.820 297 V HN 0.966 nan 8.190 nan 0.000 0.444 298 C N -1.094 118.428 119.300 0.370 0.000 2.609 298 C HA 0.495 5.057 4.460 0.169 0.000 0.305 298 C C 2.514 177.691 174.990 0.311 0.000 1.319 298 C CA 0.376 59.779 59.018 0.641 0.000 1.793 298 C CB 0.271 28.493 27.740 0.804 0.000 2.260 298 C HN 0.683 nan 8.230 nan 0.000 0.535 299 A N 0.392 123.336 122.820 0.206 0.000 3.390 299 A HA -0.343 4.079 4.320 0.169 0.000 0.233 299 A C 0.792 178.375 177.584 -0.001 0.000 0.426 299 A CA 1.679 53.770 52.037 0.090 0.000 1.101 299 A CB -2.095 16.875 19.000 -0.051 0.000 1.351 299 A HN 0.878 nan 8.150 nan 0.000 0.654 300 L N -1.859 119.178 121.223 -0.309 0.000 4.686 300 L HA -0.218 4.224 4.340 0.169 0.000 0.583 300 L C 0.813 177.621 176.870 -0.103 0.000 0.964 300 L CA 0.927 55.596 54.840 -0.286 0.000 0.458 300 L CB 0.186 42.077 42.059 -0.280 0.000 0.332 300 L HN 0.569 nan 8.230 nan 0.000 1.172 301 L N 2.572 123.686 121.223 -0.181 0.000 2.840 301 L HA 0.075 4.516 4.340 0.169 0.000 0.249 301 L C 2.023 178.798 176.870 -0.159 0.000 1.119 301 L CA 1.135 55.900 54.840 -0.126 0.000 0.930 301 L CB -0.402 41.603 42.059 -0.090 0.000 1.295 301 L HN 0.844 nan 8.230 nan 0.000 0.534 302 S N -1.328 114.274 115.700 -0.163 0.000 2.641 302 S HA -0.095 4.476 4.470 0.169 0.000 0.239 302 S C 1.384 175.869 174.600 -0.192 0.000 0.972 302 S CA 0.239 58.345 58.200 -0.157 0.000 0.954 302 S CB -0.897 62.225 63.200 -0.131 0.000 0.767 302 S HN 0.427 nan 8.310 nan 0.000 0.539 303 C N 2.015 121.141 119.300 -0.289 0.000 2.974 303 C HA 0.263 4.824 4.460 0.169 0.000 0.282 303 C C 2.576 176.898 174.990 -1.114 0.000 1.292 303 C CA 0.063 58.797 59.018 -0.473 0.000 1.710 303 C CB -1.303 26.305 27.740 -0.219 0.000 2.036 303 C HN 0.821 nan 8.230 nan 0.000 0.629 304 T N -0.571 113.513 114.554 -0.784 0.000 3.007 304 T HA -0.112 4.340 4.350 0.169 0.000 0.270 304 T C 1.556 176.044 174.700 -0.355 0.000 1.107 304 T CA 1.771 63.452 62.100 -0.699 0.000 1.118 304 T CB -0.375 68.391 68.868 -0.170 0.000 0.889 304 T HN 0.581 nan 8.240 nan 0.000 0.506 305 S N -0.155 115.375 115.700 -0.284 0.000 2.528 305 S HA 0.048 4.620 4.470 0.169 0.000 0.219 305 S C 0.839 175.350 174.600 -0.148 0.000 0.985 305 S CA -0.533 57.577 58.200 -0.151 0.000 0.914 305 S CB -0.722 62.414 63.200 -0.106 0.000 0.776 305 S HN 0.691 nan 8.310 nan 0.000 0.526 306 H N 3.430 122.326 119.070 -0.290 0.000 3.034 306 H HA 0.053 4.713 4.556 0.174 0.000 0.324 306 H C 1.424 176.701 175.328 -0.086 0.000 1.015 306 H CA 1.145 57.102 56.048 -0.151 0.000 1.429 306 H CB 0.797 30.503 29.762 -0.093 0.000 1.429 306 H HN 0.454 nan 8.280 nan 0.000 0.585 307 K N 4.045 124.236 120.400 -0.349 0.000 2.044 307 K HA -0.149 4.273 4.320 0.169 0.000 0.210 307 K C -0.086 176.531 176.600 0.029 0.000 1.049 307 K CA 1.941 58.125 56.287 -0.172 0.000 0.927 307 K CB 0.180 32.531 32.500 -0.248 0.000 0.713 307 K HN 0.508 nan 8.250 nan 0.000 0.443 308 D N 0.611 121.200 120.400 0.315 0.000 2.563 308 D HA 0.035 4.777 4.640 0.169 0.000 0.222 308 D C -1.260 175.064 176.300 0.039 0.000 1.145 308 D CA -0.099 53.992 54.000 0.152 0.000 1.001 308 D CB 0.205 41.043 40.800 0.063 0.000 1.049 308 D HN 0.178 nan 8.370 nan 0.000 0.515 309 Y N 2.255 122.456 120.300 -0.166 0.000 2.331 309 Y HA 0.215 4.872 4.550 0.177 0.000 0.338 309 Y C -1.515 174.200 175.900 -0.308 0.000 0.976 309 Y CA -2.440 55.513 58.100 -0.246 0.000 1.137 309 Y CB 1.668 39.998 38.460 -0.218 0.000 1.172 309 Y HN 0.120 nan 8.280 nan 0.000 0.478 310 P HA -0.142 nan 4.420 nan 0.000 0.217 310 P C 0.010 177.092 177.300 -0.363 0.000 1.150 310 P CA 1.433 64.064 63.100 -0.781 0.000 0.832 310 P CB 0.157 31.245 31.700 -1.020 0.000 0.787 311 F N -0.864 119.072 119.950 -0.024 0.000 2.759 311 F HA 0.278 4.897 4.527 0.152 0.000 0.322 311 F C 1.277 177.201 175.800 0.206 0.000 1.199 311 F CA -0.358 57.697 58.000 0.091 0.000 1.272 311 F CB -1.042 37.995 39.000 0.061 0.000 1.467 311 F HN -0.000 nan 8.300 nan 0.000 0.561 312 H N -1.848 117.295 119.070 0.122 0.000 3.266 312 H HA 0.210 4.867 4.556 0.167 0.000 0.246 312 H C 1.018 176.395 175.328 0.081 0.000 0.998 312 H CA 0.224 56.339 56.048 0.112 0.000 1.152 312 H CB 0.533 30.351 29.762 0.093 0.000 1.466 312 H HN 0.129 nan 8.280 nan 0.000 0.481 313 E N 0.217 120.522 120.200 0.175 0.000 2.869 313 E HA 0.068 4.520 4.350 0.169 0.000 0.258 313 E C 1.439 178.128 176.600 0.147 0.000 1.354 313 E CA 0.189 56.663 56.400 0.124 0.000 1.065 313 E CB 0.769 30.520 29.700 0.086 0.000 1.215 313 E HN 0.383 nan 8.360 nan 0.000 0.659 314 E N -0.723 119.557 120.200 0.134 0.000 2.110 314 E HA 0.024 4.476 4.350 0.169 0.000 0.193 314 E C 0.231 176.986 176.600 0.258 0.000 0.950 314 E CA 0.108 56.611 56.400 0.173 0.000 0.840 314 E CB -0.040 29.761 29.700 0.169 0.000 0.809 314 E HN 0.311 nan 8.360 nan 0.000 0.465 315 F N 0.000 119.975 119.950 0.042 0.000 2.286 315 F HA 0.000 4.626 4.527 0.164 0.000 0.279 315 F CA 0.000 58.038 58.000 0.063 0.000 1.383 315 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574