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 3pgx_1_D DATA FIRST_RESID 7 DATA SEQUENCE GSLQGRVAFI TGAARGQGRS HAVRLAAEGA DIIACDICAP VSASVTYAPA DATA SEQUENCE SPEDLDETAR LVEDQGRKAL TRVLDVRDDA ALRELVADGM EQFGRLDVVV DATA SEQUENCE ANAGVLSWGR VWELTDEQWD TVIGVNLTGT WRTLRATVPA MIEAGNGGSI DATA SEQUENCE VVVSSSAGLK ATPGNGHYSA SKHGLTALTN TLAIELGEYG IRVNSIHPYS DATA SEQUENCE VETPMIEPEA MMEIFARHPS FVHSFPPMPV QPNGFMTADE VADVVAWLAG DATA SEQUENCE DGSGTLTGTQ IPVDKGALKY 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.903 174.900 0.005 0.000 0.946 7 G CA 0.000 45.104 45.100 0.007 0.000 0.502 8 S N -0.918 114.788 115.700 0.010 0.000 2.447 8 S HA 0.015 4.485 4.470 0.000 0.000 0.233 8 S C 1.475 176.070 174.600 -0.009 0.000 1.006 8 S CA 1.140 59.344 58.200 0.006 0.000 0.957 8 S CB -0.203 63.008 63.200 0.018 0.000 0.773 8 S HN 0.479 nan 8.310 nan 0.000 0.507 9 L N 1.139 122.354 121.223 -0.013 0.000 3.066 9 L HA 0.330 4.671 4.340 0.000 0.000 0.265 9 L C 0.712 177.565 176.870 -0.029 0.000 1.232 9 L CA -0.374 54.451 54.840 -0.025 0.000 1.031 9 L CB 0.071 42.112 42.059 -0.030 0.000 1.379 9 L HN 0.332 nan 8.230 nan 0.000 0.563 10 Q N 1.624 121.412 119.800 -0.020 0.000 2.269 10 Q HA -0.006 4.334 4.340 0.000 0.000 0.300 10 Q C 1.171 177.157 176.000 -0.024 0.000 1.070 10 Q CA 1.432 57.222 55.803 -0.020 0.000 0.957 10 Q CB 0.602 29.333 28.738 -0.011 0.000 1.131 10 Q HN 0.545 nan 8.270 nan 0.000 0.377 11 G N 4.009 112.790 108.800 -0.030 0.000 2.162 11 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 11 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 11 G C 0.110 174.988 174.900 -0.036 0.000 0.976 11 G CA 0.548 45.633 45.100 -0.026 0.000 0.655 11 G HN 0.640 nan 8.290 nan 0.000 0.533 12 R N -1.135 119.335 120.500 -0.051 0.000 2.608 12 R HA 0.750 5.090 4.340 0.000 0.000 0.255 12 R C -0.382 175.857 176.300 -0.103 0.000 1.086 12 R CA -0.634 55.432 56.100 -0.056 0.000 1.125 12 R CB 1.598 31.870 30.300 -0.046 0.000 1.193 12 R HN 0.116 nan 8.270 nan 0.000 0.553 13 V N 0.444 120.304 119.914 -0.090 0.000 2.709 13 V HA 0.650 4.770 4.120 0.000 0.000 0.308 13 V C -0.860 175.202 176.094 -0.054 0.000 1.062 13 V CA -0.821 61.399 62.300 -0.132 0.000 0.901 13 V CB 1.785 33.558 31.823 -0.084 0.000 1.003 13 V HN 0.911 nan 8.190 nan 0.000 0.425 14 A N 3.978 126.766 122.820 -0.053 0.000 2.371 14 A HA 0.889 5.210 4.320 0.000 0.000 0.311 14 A C -1.478 176.160 177.584 0.090 0.000 1.068 14 A CA -0.447 51.603 52.037 0.021 0.000 0.744 14 A CB 1.393 20.389 19.000 -0.007 0.000 1.239 14 A HN 0.808 nan 8.150 nan 0.000 0.435 15 F N 2.485 122.421 119.950 -0.024 0.000 2.426 15 F HA 0.759 5.286 4.527 0.000 0.000 0.348 15 F C -1.081 174.717 175.800 -0.003 0.000 1.124 15 F CA -0.946 57.052 58.000 -0.004 0.000 1.008 15 F CB 1.137 40.134 39.000 -0.004 0.000 1.139 15 F HN 0.367 nan 8.300 nan 0.000 0.452 16 I N 4.847 125.303 120.570 -0.190 0.000 2.466 16 I HA 0.351 4.522 4.170 0.000 0.000 0.289 16 I C -0.207 175.819 176.117 -0.152 0.000 1.026 16 I CA -0.441 60.822 61.300 -0.061 0.000 1.078 16 I CB 2.313 40.303 38.000 -0.017 0.000 1.249 16 I HN 0.657 nan 8.210 nan 0.000 0.429 17 T N 1.252 115.801 114.554 -0.008 0.000 2.934 17 T HA 0.634 4.984 4.350 0.000 0.000 0.283 17 T C 0.893 175.598 174.700 0.009 0.000 1.005 17 T CA -0.132 61.962 62.100 -0.010 0.000 1.041 17 T CB 1.541 70.457 68.868 0.079 0.000 1.042 17 T HN 1.256 nan 8.240 nan 0.000 0.505 18 G N 0.294 109.094 108.800 -0.000 0.000 2.221 18 G HA2 -0.056 3.904 3.960 0.000 0.000 0.265 18 G HA3 -0.056 3.904 3.960 0.000 0.000 0.265 18 G C 0.700 175.596 174.900 -0.008 0.000 1.041 18 G CA 0.050 45.156 45.100 0.009 0.000 0.807 18 G HN 1.516 nan 8.290 nan 0.000 0.502 19 A N -0.832 121.971 122.820 -0.030 0.000 2.275 19 A HA 0.701 5.021 4.320 0.000 0.000 0.212 19 A C 2.435 179.995 177.584 -0.040 0.000 1.201 19 A CA 1.342 53.355 52.037 -0.040 0.000 0.843 19 A CB -0.231 18.734 19.000 -0.059 0.000 0.873 19 A HN 1.745 nan 8.150 nan 0.000 0.492 20 A N 0.649 123.450 122.820 -0.030 0.000 1.933 20 A HA 0.102 4.422 4.320 0.000 0.000 0.218 20 A C 1.396 178.963 177.584 -0.029 0.000 1.175 20 A CA 1.517 53.539 52.037 -0.025 0.000 0.628 20 A CB -0.152 18.840 19.000 -0.013 0.000 0.814 20 A HN 0.787 nan 8.150 nan 0.000 0.444 21 R N -5.357 115.122 120.500 -0.035 0.000 2.907 21 R HA 0.505 4.845 4.340 0.000 0.000 0.266 21 R C 0.705 176.965 176.300 -0.066 0.000 1.031 21 R CA -0.386 55.687 56.100 -0.045 0.000 0.904 21 R CB -0.466 29.815 30.300 -0.031 0.000 1.358 21 R HN 1.259 nan 8.270 nan 0.000 0.438 22 G N 0.695 109.449 108.800 -0.076 0.000 2.594 22 G HA2 -0.408 3.552 3.960 0.000 0.000 0.297 22 G HA3 -0.408 3.552 3.960 0.000 0.000 0.297 22 G C 0.562 175.375 174.900 -0.144 0.000 1.273 22 G CA 0.835 45.878 45.100 -0.096 0.000 0.974 22 G HN 0.757 nan 8.290 nan 0.000 0.552 23 Q N 0.220 119.922 119.800 -0.163 0.000 2.096 23 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 23 Q C 2.990 178.649 176.000 -0.569 0.000 0.982 23 Q CA 1.896 57.496 55.803 -0.338 0.000 0.850 23 Q CB -0.542 28.093 28.738 -0.173 0.000 0.901 23 Q HN 0.850 nan 8.270 nan 0.000 0.422 24 G N 1.256 109.914 108.800 -0.237 0.000 2.418 24 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 24 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 24 G C 1.372 176.202 174.900 -0.116 0.000 1.158 24 G CA 0.867 45.901 45.100 -0.111 0.000 0.771 24 G HN 0.240 nan 8.290 nan 0.000 0.545 25 R N 0.313 120.742 120.500 -0.117 0.000 2.073 25 R HA -0.071 4.270 4.340 0.000 0.000 0.234 25 R C 2.661 178.902 176.300 -0.100 0.000 1.134 25 R CA 1.818 57.866 56.100 -0.086 0.000 0.952 25 R CB -0.452 29.805 30.300 -0.072 0.000 0.850 25 R HN 0.309 nan 8.270 nan 0.000 0.433 26 S N 0.148 115.742 115.700 -0.177 0.000 2.370 26 S HA -0.152 4.318 4.470 0.000 0.000 0.226 26 S C 1.665 176.226 174.600 -0.065 0.000 1.033 26 S CA 1.310 59.421 58.200 -0.148 0.000 1.011 26 S CB -0.421 62.664 63.200 -0.192 0.000 0.852 26 S HN 0.508 nan 8.310 nan 0.000 0.457 27 H N 1.579 120.649 119.070 0.001 0.000 2.321 27 H HA 0.055 4.611 4.556 0.000 0.000 0.300 27 H C 2.506 177.828 175.328 -0.010 0.000 1.087 27 H CA 1.276 57.325 56.048 0.001 0.000 1.319 27 H CB -1.106 28.658 29.762 0.003 0.000 1.379 27 H HN 0.439 nan 8.280 nan 0.000 0.501 28 A N 0.866 123.733 122.820 0.079 0.000 1.883 28 A HA -0.132 4.188 4.320 0.000 0.000 0.217 28 A C 2.869 180.458 177.584 0.009 0.000 1.186 28 A CA 2.077 54.127 52.037 0.022 0.000 0.624 28 A CB -0.923 18.071 19.000 -0.011 0.000 0.822 28 A HN 0.235 nan 8.150 nan 0.000 0.444 29 V N -0.020 119.897 119.914 0.004 0.000 2.358 29 V HA -0.204 3.916 4.120 0.000 0.000 0.246 29 V C 2.655 178.757 176.094 0.014 0.000 1.047 29 V CA 2.265 64.566 62.300 0.001 0.000 1.035 29 V CB -0.862 30.957 31.823 -0.006 0.000 0.658 29 V HN 0.624 nan 8.190 nan 0.000 0.452 30 R N 0.703 121.223 120.500 0.035 0.000 2.073 30 R HA -0.071 4.269 4.340 0.000 0.000 0.234 30 R C 2.056 178.376 176.300 0.035 0.000 1.134 30 R CA 1.768 57.895 56.100 0.045 0.000 0.952 30 R CB -0.890 29.458 30.300 0.079 0.000 0.850 30 R HN 0.480 nan 8.270 nan 0.000 0.433 31 L N -0.075 121.169 121.223 0.035 0.000 2.083 31 L HA -0.065 4.275 4.340 0.000 0.000 0.209 31 L C 2.505 179.368 176.870 -0.012 0.000 1.083 31 L CA 1.272 56.118 54.840 0.011 0.000 0.752 31 L CB -0.747 41.316 42.059 0.006 0.000 0.899 31 L HN 0.323 nan 8.230 nan 0.000 0.433 32 A N 0.400 123.210 122.820 -0.016 0.000 1.883 32 A HA -0.237 4.084 4.320 0.000 0.000 0.217 32 A C 2.549 180.123 177.584 -0.017 0.000 1.186 32 A CA 1.952 53.972 52.037 -0.029 0.000 0.624 32 A CB -0.756 18.229 19.000 -0.026 0.000 0.822 32 A HN 0.410 nan 8.150 nan 0.000 0.444 33 A N -0.572 122.246 122.820 -0.003 0.000 1.972 33 A HA -0.131 4.189 4.320 0.000 0.000 0.219 33 A C 1.760 179.346 177.584 0.003 0.000 1.169 33 A CA 1.592 53.630 52.037 0.002 0.000 0.635 33 A CB -0.359 18.647 19.000 0.010 0.000 0.810 33 A HN 0.484 nan 8.150 nan 0.000 0.446 34 E N -1.328 118.874 120.200 0.004 0.000 2.511 34 E HA 0.129 4.479 4.350 0.000 0.000 0.196 34 E C 1.262 177.857 176.600 -0.009 0.000 1.066 34 E CA 0.760 57.162 56.400 0.004 0.000 0.871 34 E CB -0.095 29.611 29.700 0.009 0.000 0.863 34 E HN 0.828 nan 8.360 nan 0.000 0.520 35 G N 0.631 109.420 108.800 -0.019 0.000 2.184 35 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 35 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 35 G C 0.420 175.289 174.900 -0.053 0.000 0.995 35 G CA -0.029 45.053 45.100 -0.029 0.000 0.651 35 G HN 0.470 nan 8.290 nan 0.000 0.511 36 A N 0.570 123.353 122.820 -0.062 0.000 2.363 36 A HA 0.582 4.902 4.320 0.000 0.000 0.270 36 A C 0.188 177.677 177.584 -0.157 0.000 1.121 36 A CA -0.093 51.882 52.037 -0.103 0.000 0.800 36 A CB 0.422 19.370 19.000 -0.086 0.000 1.052 36 A HN 0.215 nan 8.150 nan 0.000 0.493 37 D N 0.980 121.217 120.400 -0.271 0.000 2.362 37 D HA 0.337 4.977 4.640 0.000 0.000 0.242 37 D C -0.056 175.964 176.300 -0.466 0.000 1.132 37 D CA 0.473 54.199 54.000 -0.456 0.000 0.907 37 D CB 0.863 41.125 40.800 -0.897 0.000 1.195 37 D HN 0.222 nan 8.370 nan 0.000 0.429 38 I N 2.146 122.498 120.570 -0.363 0.000 2.465 38 I HA 0.347 4.517 4.170 0.000 0.000 0.291 38 I C 0.146 176.241 176.117 -0.036 0.000 1.014 38 I CA -0.596 60.605 61.300 -0.164 0.000 1.093 38 I CB 1.318 39.267 38.000 -0.085 0.000 1.267 38 I HN 0.161 nan 8.210 nan 0.000 0.431 39 I N 5.120 125.684 120.570 -0.009 0.000 2.339 39 I HA 0.677 4.847 4.170 0.000 0.000 0.290 39 I C 0.144 176.091 176.117 -0.283 0.000 0.994 39 I CA -0.310 60.977 61.300 -0.020 0.000 1.191 39 I CB 1.755 39.815 38.000 0.100 0.000 1.343 39 I HN 0.688 nan 8.210 nan 0.000 0.458 40 A N 5.686 128.356 122.820 -0.249 0.000 2.486 40 A HA 0.876 5.196 4.320 0.000 0.000 0.300 40 A C -0.788 176.654 177.584 -0.237 0.000 1.048 40 A CA -0.561 51.315 52.037 -0.268 0.000 0.696 40 A CB 1.496 20.416 19.000 -0.135 0.000 1.278 40 A HN 0.935 nan 8.150 nan 0.000 0.405 41 C N 0.135 119.292 119.300 -0.238 0.000 3.241 41 C HA 0.988 5.448 4.460 0.000 0.000 0.312 41 C C -1.321 173.619 174.990 -0.084 0.000 1.350 41 C CA -0.574 58.356 59.018 -0.147 0.000 1.415 41 C CB 1.682 29.330 27.740 -0.153 0.000 1.770 41 C HN 0.996 nan 8.230 nan 0.000 0.466 42 D N -0.104 120.269 120.400 -0.045 0.000 2.706 42 D HA 0.217 4.857 4.640 0.000 0.000 0.227 42 D C -0.080 176.215 176.300 -0.008 0.000 1.233 42 D CA -0.491 53.497 54.000 -0.020 0.000 0.768 42 D CB 2.286 43.074 40.800 -0.019 0.000 1.490 42 D HN 0.781 nan 8.370 nan 0.000 0.458 43 I N 1.277 121.849 120.570 0.003 0.000 2.546 43 I HA -0.100 4.070 4.170 0.000 0.000 0.255 43 I C 0.871 176.989 176.117 0.003 0.000 1.163 43 I CA 0.697 62.001 61.300 0.006 0.000 1.457 43 I CB 0.049 38.056 38.000 0.012 0.000 1.092 43 I HN 0.619 nan 8.210 nan 0.000 0.434 44 C N 2.226 121.528 119.300 0.003 0.000 4.165 44 C HA -0.115 4.345 4.460 0.000 0.000 0.299 44 C C 0.744 175.735 174.990 0.002 0.000 1.445 44 C CA 0.357 59.376 59.018 0.002 0.000 2.029 44 C CB -3.425 24.313 27.740 -0.004 0.000 1.288 44 C HN 0.706 nan 8.230 nan 0.000 0.752 45 A N -0.992 121.830 122.820 0.003 0.000 2.601 45 A HA 0.855 5.175 4.320 0.000 0.000 0.291 45 A C -2.783 174.796 177.584 -0.007 0.000 1.075 45 A CA -0.955 51.081 52.037 -0.002 0.000 0.671 45 A CB 0.969 19.968 19.000 -0.003 0.000 1.277 45 A HN 0.097 nan 8.150 nan 0.000 0.417 46 P HA 0.240 nan 4.420 nan 0.000 0.268 46 P C 0.542 177.823 177.300 -0.031 0.000 1.204 46 P CA 0.069 63.147 63.100 -0.037 0.000 0.768 46 P CB 0.952 32.628 31.700 -0.041 0.000 0.842 47 V N 1.239 121.128 119.914 -0.043 0.000 2.599 47 V HA 0.034 4.154 4.120 0.000 0.000 0.245 47 V C 1.216 177.295 176.094 -0.025 0.000 1.046 47 V CA 1.604 63.889 62.300 -0.025 0.000 1.065 47 V CB -0.025 31.787 31.823 -0.019 0.000 0.703 47 V HN 0.817 nan 8.190 nan 0.000 0.464 48 S N -2.323 113.350 115.700 -0.046 0.000 2.556 48 S HA 0.565 5.035 4.470 0.000 0.000 0.280 48 S C 0.536 175.105 174.600 -0.051 0.000 1.141 48 S CA -0.035 58.146 58.200 -0.033 0.000 0.883 48 S CB 1.534 64.724 63.200 -0.016 0.000 1.103 48 S HN 0.324 nan 8.310 nan 0.000 0.453 49 A N 2.778 125.579 122.820 -0.030 0.000 1.997 49 A HA -0.092 4.228 4.320 0.000 0.000 0.221 49 A C 2.256 179.821 177.584 -0.031 0.000 1.172 49 A CA 2.741 54.761 52.037 -0.030 0.000 0.645 49 A CB -1.296 17.697 19.000 -0.011 0.000 0.813 49 A HN 1.721 nan 8.150 nan 0.000 0.454 50 S N -1.177 114.513 115.700 -0.017 0.000 2.481 50 S HA 0.084 4.554 4.470 0.000 0.000 0.231 50 S C 0.506 175.091 174.600 -0.024 0.000 0.996 50 S CA 0.675 58.876 58.200 0.003 0.000 0.942 50 S CB -0.503 62.719 63.200 0.036 0.000 0.768 50 S HN 0.190 nan 8.310 nan 0.000 0.520 51 V N 3.525 123.376 119.914 -0.105 0.000 2.334 51 V HA 0.296 4.416 4.120 0.000 0.000 0.267 51 V C 1.350 177.231 176.094 -0.354 0.000 1.040 51 V CA 0.205 62.346 62.300 -0.265 0.000 0.866 51 V CB 0.534 32.155 31.823 -0.336 0.000 1.019 51 V HN 0.673 nan 8.190 nan 0.000 0.468 52 T N 0.829 115.228 114.554 -0.259 0.000 3.060 52 T HA 0.120 4.471 4.350 0.000 0.000 0.249 52 T C 0.513 175.154 174.700 -0.098 0.000 1.079 52 T CA 0.024 62.050 62.100 -0.123 0.000 1.013 52 T CB -0.300 68.569 68.868 0.000 0.000 0.975 52 T HN 0.525 nan 8.240 nan 0.000 0.518 53 Y N 1.164 121.475 120.300 0.018 0.000 2.334 53 Y HA 0.754 5.304 4.550 0.000 0.000 0.325 53 Y C 0.591 176.487 175.900 -0.005 0.000 1.308 53 Y CA -2.133 55.967 58.100 -0.000 0.000 1.389 53 Y CB 0.112 38.570 38.460 -0.003 0.000 1.328 53 Y HN 0.099 nan 8.280 nan 0.000 0.532 54 A N 3.133 126.075 122.820 0.203 0.000 2.546 54 A HA 0.282 4.602 4.320 0.000 0.000 0.243 54 A C -2.074 175.589 177.584 0.131 0.000 1.063 54 A CA -1.145 50.956 52.037 0.106 0.000 0.757 54 A CB -1.028 18.019 19.000 0.079 0.000 0.991 54 A HN 0.662 nan 8.150 nan 0.000 0.503 55 P HA 0.400 nan 4.420 nan 0.000 0.276 55 P C -0.100 177.229 177.300 0.049 0.000 1.252 55 P CA -0.155 62.969 63.100 0.040 0.000 0.802 55 P CB 0.894 32.591 31.700 -0.005 0.000 1.035 56 A N 1.620 124.468 122.820 0.046 0.000 2.366 56 A HA 0.489 4.810 4.320 0.000 0.000 0.249 56 A C 0.602 178.194 177.584 0.012 0.000 1.084 56 A CA -0.064 51.989 52.037 0.027 0.000 0.794 56 A CB -0.372 18.642 19.000 0.024 0.000 1.034 56 A HN 0.651 nan 8.150 nan 0.000 0.491 57 S N 0.497 116.200 115.700 0.005 0.000 2.664 57 S HA 0.631 5.101 4.470 0.000 0.000 0.304 57 S C -2.418 172.180 174.600 -0.004 0.000 1.099 57 S CA -1.329 56.871 58.200 0.000 0.000 1.003 57 S CB 1.565 64.764 63.200 -0.002 0.000 1.092 57 S HN 0.322 nan 8.310 nan 0.000 0.525 58 P HA -0.039 nan 4.420 nan 0.000 0.218 58 P C 0.846 178.141 177.300 -0.008 0.000 1.148 58 P CA 1.115 64.211 63.100 -0.007 0.000 0.822 58 P CB 0.034 31.731 31.700 -0.006 0.000 0.784 59 E N -0.592 119.603 120.200 -0.007 0.000 2.110 59 E HA -0.164 4.186 4.350 0.000 0.000 0.193 59 E C 1.697 178.291 176.600 -0.010 0.000 0.988 59 E CA 1.074 57.469 56.400 -0.008 0.000 0.804 59 E CB -0.958 28.738 29.700 -0.007 0.000 0.745 59 E HN 0.276 nan 8.360 nan 0.000 0.458 60 D N -0.054 120.340 120.400 -0.010 0.000 2.104 60 D HA -0.150 4.490 4.640 0.000 0.000 0.194 60 D C 1.893 178.183 176.300 -0.016 0.000 0.994 60 D CA 0.722 54.714 54.000 -0.013 0.000 0.830 60 D CB -0.250 40.543 40.800 -0.011 0.000 0.959 60 D HN 0.104 nan 8.370 nan 0.000 0.452 61 L N 1.312 122.525 121.223 -0.016 0.000 2.093 61 L HA -0.131 4.209 4.340 0.000 0.000 0.208 61 L C 1.372 178.231 176.870 -0.018 0.000 1.085 61 L CA 1.753 56.581 54.840 -0.020 0.000 0.755 61 L CB -0.524 41.521 42.059 -0.022 0.000 0.904 61 L HN -0.152 nan 8.230 nan 0.000 0.435 62 D N -0.619 119.772 120.400 -0.014 0.000 2.178 62 D HA -0.219 4.421 4.640 0.000 0.000 0.201 62 D C 2.038 178.331 176.300 -0.011 0.000 0.980 62 D CA 1.259 55.252 54.000 -0.011 0.000 0.842 62 D CB 0.098 40.893 40.800 -0.009 0.000 0.948 62 D HN 0.494 nan 8.370 nan 0.000 0.472 63 E N 0.458 120.650 120.200 -0.013 0.000 2.072 63 E HA -0.120 4.230 4.350 0.000 0.000 0.191 63 E C 1.810 178.401 176.600 -0.015 0.000 0.985 63 E CA 1.514 57.906 56.400 -0.013 0.000 0.801 63 E CB -0.328 29.364 29.700 -0.014 0.000 0.750 63 E HN 0.052 nan 8.360 nan 0.000 0.452 64 T N 0.443 114.985 114.554 -0.019 0.000 2.684 64 T HA -0.165 4.185 4.350 0.000 0.000 0.267 64 T C 1.853 176.542 174.700 -0.017 0.000 1.036 64 T CA 1.734 63.821 62.100 -0.022 0.000 1.148 64 T CB -0.682 68.168 68.868 -0.029 0.000 0.863 64 T HN 0.386 nan 8.240 nan 0.000 0.436 65 A N 1.964 124.776 122.820 -0.014 0.000 1.892 65 A HA -0.197 4.123 4.320 0.000 0.000 0.218 65 A C 2.382 179.964 177.584 -0.002 0.000 1.188 65 A CA 1.718 53.752 52.037 -0.006 0.000 0.631 65 A CB -0.576 18.422 19.000 -0.003 0.000 0.822 65 A HN 0.447 nan 8.150 nan 0.000 0.447 66 R N -0.675 119.822 120.500 -0.004 0.000 2.081 66 R HA -0.061 4.279 4.340 0.000 0.000 0.235 66 R C 2.062 178.360 176.300 -0.004 0.000 1.131 66 R CA 1.481 57.579 56.100 -0.002 0.000 0.960 66 R CB -0.551 29.747 30.300 -0.004 0.000 0.856 66 R HN 0.527 nan 8.270 nan 0.000 0.436 67 L N 0.215 121.433 121.223 -0.007 0.000 2.141 67 L HA -0.143 4.197 4.340 0.000 0.000 0.209 67 L C 2.368 179.234 176.870 -0.007 0.000 1.094 67 L CA 0.771 55.606 54.840 -0.008 0.000 0.763 67 L CB -0.347 41.705 42.059 -0.012 0.000 0.908 67 L HN 0.023 nan 8.230 nan 0.000 0.437 68 V N -0.075 119.834 119.914 -0.008 0.000 2.307 68 V HA -0.259 3.861 4.120 0.000 0.000 0.245 68 V C 2.305 178.396 176.094 -0.005 0.000 1.045 68 V CA 1.800 64.094 62.300 -0.010 0.000 1.024 68 V CB -0.422 31.393 31.823 -0.014 0.000 0.651 68 V HN 0.455 nan 8.190 nan 0.000 0.449 69 E N -0.172 120.029 120.200 0.001 0.000 2.153 69 E HA -0.224 4.126 4.350 0.000 0.000 0.194 69 E C 1.851 178.453 176.600 0.004 0.000 0.988 69 E CA 1.234 57.638 56.400 0.006 0.000 0.811 69 E CB -0.182 29.524 29.700 0.011 0.000 0.746 69 E HN 0.570 nan 8.360 nan 0.000 0.466 70 D N 0.605 121.005 120.400 0.001 0.000 2.218 70 D HA -0.125 4.516 4.640 0.000 0.000 0.204 70 D C 1.645 177.945 176.300 -0.000 0.000 0.976 70 D CA 0.786 54.786 54.000 0.000 0.000 0.853 70 D CB -0.026 40.773 40.800 -0.001 0.000 0.939 70 D HN 0.093 nan 8.370 nan 0.000 0.481 71 Q N -0.511 119.288 119.800 -0.002 0.000 2.482 71 Q HA 0.121 4.462 4.340 0.000 0.000 0.209 71 Q C 1.276 177.274 176.000 -0.003 0.000 0.961 71 Q CA 0.655 56.456 55.803 -0.003 0.000 0.945 71 Q CB 0.393 29.127 28.738 -0.006 0.000 1.012 71 Q HN 0.354 nan 8.270 nan 0.000 0.515 72 G N 1.097 109.897 108.800 -0.001 0.000 2.136 72 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 72 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 72 G C 0.108 175.008 174.900 0.000 0.000 0.989 72 G CA -0.025 45.076 45.100 0.002 0.000 0.682 72 G HN 0.084 nan 8.290 nan 0.000 0.522 73 R N -0.273 120.224 120.500 -0.005 0.000 2.856 73 R HA 0.836 5.176 4.340 0.000 0.000 0.258 73 R C 0.383 176.687 176.300 0.005 0.000 1.066 73 R CA 0.043 56.134 56.100 -0.016 0.000 1.045 73 R CB 0.726 30.999 30.300 -0.045 0.000 1.178 73 R HN 0.574 nan 8.270 nan 0.000 0.499 74 K N 0.222 120.630 120.400 0.014 0.000 2.118 74 K HA 0.753 5.073 4.320 0.000 0.000 0.267 74 K C -0.542 176.113 176.600 0.092 0.000 0.991 74 K CA -0.281 56.067 56.287 0.101 0.000 0.916 74 K CB 1.377 34.033 32.500 0.259 0.000 1.041 74 K HN 0.721 nan 8.250 nan 0.000 0.455 75 A N 1.636 124.538 122.820 0.138 0.000 2.335 75 A HA 0.628 4.948 4.320 0.000 0.000 0.304 75 A C -1.217 176.464 177.584 0.160 0.000 1.118 75 A CA -0.552 51.557 52.037 0.119 0.000 0.757 75 A CB 0.869 19.894 19.000 0.041 0.000 1.188 75 A HN 0.999 nan 8.150 nan 0.000 0.460 76 L N 3.731 125.086 121.223 0.220 0.000 2.265 76 L HA 0.698 5.038 4.340 0.000 0.000 0.289 76 L C 0.391 177.287 176.870 0.043 0.000 1.033 76 L CA 0.444 55.355 54.840 0.119 0.000 0.814 76 L CB 1.095 43.232 42.059 0.130 0.000 1.203 76 L HN 0.778 nan 8.230 nan 0.000 0.423 77 T N 2.668 117.226 114.554 0.006 0.000 2.912 77 T HA 0.795 5.145 4.350 0.000 0.000 0.288 77 T C -0.402 174.280 174.700 -0.030 0.000 1.030 77 T CA -0.884 61.199 62.100 -0.029 0.000 1.020 77 T CB 1.836 70.687 68.868 -0.028 0.000 1.056 77 T HN 0.736 nan 8.240 nan 0.000 0.480 78 R N 1.235 121.708 120.500 -0.045 0.000 2.566 78 R HA 0.557 4.897 4.340 0.000 0.000 0.271 78 R C -1.732 174.550 176.300 -0.030 0.000 1.071 78 R CA -0.734 55.348 56.100 -0.030 0.000 0.915 78 R CB 2.163 32.450 30.300 -0.021 0.000 1.228 78 R HN 0.637 nan 8.270 nan 0.000 0.449 79 V N 6.011 125.914 119.914 -0.018 0.000 2.470 79 V HA 0.328 4.448 4.120 0.000 0.000 0.276 79 V C -0.352 175.739 176.094 -0.006 0.000 1.040 79 V CA -0.006 62.287 62.300 -0.013 0.000 1.008 79 V CB 0.420 32.238 31.823 -0.008 0.000 0.990 79 V HN 0.596 nan 8.190 nan 0.000 0.477 80 L N 2.450 123.671 121.223 -0.003 0.000 2.775 80 L HA 0.738 5.078 4.340 0.000 0.000 0.263 80 L C -1.150 175.727 176.870 0.012 0.000 1.017 80 L CA -0.767 54.077 54.840 0.007 0.000 0.891 80 L CB 1.897 43.965 42.059 0.014 0.000 1.482 80 L HN 0.342 nan 8.230 nan 0.000 0.410 81 D N 0.477 120.887 120.400 0.017 0.000 2.233 81 D HA 0.377 5.017 4.640 0.000 0.000 0.240 81 D C 1.153 177.469 176.300 0.027 0.000 1.074 81 D CA -0.056 53.956 54.000 0.020 0.000 0.838 81 D CB 2.249 43.060 40.800 0.019 0.000 1.124 81 D HN 0.724 nan 8.370 nan 0.000 0.475 82 V N 2.907 122.841 119.914 0.033 0.000 3.026 82 V HA -0.118 4.003 4.120 0.000 0.000 0.265 82 V C 1.785 177.895 176.094 0.028 0.000 1.121 82 V CA 1.121 63.444 62.300 0.038 0.000 1.142 82 V CB -0.672 31.178 31.823 0.047 0.000 0.730 82 V HN 0.428 nan 8.190 nan 0.000 0.503 83 R N 0.729 121.248 120.500 0.032 0.000 2.276 83 R HA 0.087 4.427 4.340 0.000 0.000 0.203 83 R C 0.656 176.974 176.300 0.031 0.000 1.017 83 R CA 0.698 56.821 56.100 0.039 0.000 1.010 83 R CB -0.098 30.228 30.300 0.042 0.000 0.900 83 R HN 0.554 nan 8.270 nan 0.000 0.469 84 D N 0.523 120.934 120.400 0.020 0.000 2.428 84 D HA 0.004 4.644 4.640 0.000 0.000 0.221 84 D C -0.032 176.267 176.300 -0.002 0.000 1.123 84 D CA -0.171 53.837 54.000 0.013 0.000 0.869 84 D CB 1.140 41.949 40.800 0.015 0.000 1.032 84 D HN -0.103 nan 8.370 nan 0.000 0.506 85 D N 2.640 123.032 120.400 -0.013 0.000 2.097 85 D HA -0.143 4.497 4.640 0.000 0.000 0.195 85 D C 1.914 178.191 176.300 -0.038 0.000 0.989 85 D CA 1.670 55.643 54.000 -0.045 0.000 0.827 85 D CB 0.351 41.120 40.800 -0.052 0.000 0.966 85 D HN 0.488 nan 8.370 nan 0.000 0.456 86 A N 0.456 123.264 122.820 -0.020 0.000 1.908 86 A HA -0.088 4.232 4.320 0.000 0.000 0.218 86 A C 2.292 179.872 177.584 -0.007 0.000 1.181 86 A CA 2.205 54.233 52.037 -0.015 0.000 0.627 86 A CB -1.031 17.965 19.000 -0.007 0.000 0.818 86 A HN 0.311 nan 8.150 nan 0.000 0.445 87 A N -0.311 122.510 122.820 0.002 0.000 1.877 87 A HA -0.047 4.273 4.320 0.000 0.000 0.216 87 A C 2.193 179.795 177.584 0.030 0.000 1.186 87 A CA 1.505 53.551 52.037 0.014 0.000 0.620 87 A CB -0.630 18.380 19.000 0.017 0.000 0.822 87 A HN 0.474 nan 8.150 nan 0.000 0.443 88 L N -0.935 120.303 121.223 0.026 0.000 1.989 88 L HA -0.239 4.101 4.340 0.000 0.000 0.211 88 L C 2.920 179.799 176.870 0.015 0.000 1.071 88 L CA 1.780 56.648 54.840 0.047 0.000 0.749 88 L CB -0.503 41.554 42.059 -0.002 0.000 0.890 88 L HN 0.369 nan 8.230 nan 0.000 0.431 89 R N -0.290 120.192 120.500 -0.030 0.000 2.091 89 R HA -0.228 4.112 4.340 0.000 0.000 0.238 89 R C 2.203 178.494 176.300 -0.015 0.000 1.136 89 R CA 1.698 57.771 56.100 -0.045 0.000 0.959 89 R CB -0.351 29.915 30.300 -0.055 0.000 0.856 89 R HN 0.440 nan 8.270 nan 0.000 0.437 90 E N 0.747 120.947 120.200 0.001 0.000 2.106 90 E HA -0.180 4.170 4.350 0.000 0.000 0.192 90 E C 1.899 178.518 176.600 0.031 0.000 0.984 90 E CA 0.665 57.070 56.400 0.008 0.000 0.806 90 E CB 0.066 29.770 29.700 0.005 0.000 0.750 90 E HN 0.109 nan 8.360 nan 0.000 0.458 91 L N 0.266 121.529 121.223 0.067 0.000 2.056 91 L HA -0.119 4.221 4.340 0.000 0.000 0.207 91 L C 2.209 179.184 176.870 0.175 0.000 1.078 91 L CA 1.235 56.146 54.840 0.119 0.000 0.749 91 L CB -0.404 41.752 42.059 0.162 0.000 0.901 91 L HN 0.035 nan 8.230 nan 0.000 0.433 92 V N 0.107 120.113 119.914 0.154 0.000 2.332 92 V HA -0.330 3.790 4.120 0.000 0.000 0.248 92 V C 2.779 178.898 176.094 0.041 0.000 1.055 92 V CA 1.747 64.092 62.300 0.076 0.000 1.038 92 V CB -1.346 30.417 31.823 -0.099 0.000 0.651 92 V HN 0.614 nan 8.190 nan 0.000 0.450 93 A N -0.138 122.690 122.820 0.014 0.000 1.873 93 A HA -0.237 4.083 4.320 0.000 0.000 0.215 93 A C 1.998 179.579 177.584 -0.004 0.000 1.186 93 A CA 1.972 54.007 52.037 -0.004 0.000 0.616 93 A CB -0.677 18.315 19.000 -0.013 0.000 0.823 93 A HN 0.534 nan 8.150 nan 0.000 0.442 94 D N -0.185 120.214 120.400 -0.001 0.000 2.123 94 D HA -0.092 4.548 4.640 0.000 0.000 0.196 94 D C 2.058 178.326 176.300 -0.053 0.000 0.992 94 D CA 1.497 55.479 54.000 -0.030 0.000 0.833 94 D CB -0.783 40.002 40.800 -0.024 0.000 0.954 94 D HN 0.436 nan 8.370 nan 0.000 0.455 95 G N 0.625 109.438 108.800 0.022 0.000 2.421 95 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 95 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 95 G C 1.516 176.455 174.900 0.064 0.000 1.171 95 G CA 0.711 45.858 45.100 0.078 0.000 0.775 95 G HN 0.112 nan 8.290 nan 0.000 0.543 96 M N 0.484 120.117 119.600 0.056 0.000 2.175 96 M HA 0.044 4.524 4.480 0.000 0.000 0.264 96 M C 2.206 178.506 176.300 -0.000 0.000 1.063 96 M CA 0.955 56.283 55.300 0.047 0.000 1.119 96 M CB -1.095 31.518 32.600 0.021 0.000 1.377 96 M HN 0.467 nan 8.290 nan 0.000 0.415 97 E N 0.235 120.412 120.200 -0.039 0.000 2.077 97 E HA -0.257 4.093 4.350 0.000 0.000 0.193 97 E C 2.094 178.626 176.600 -0.112 0.000 0.989 97 E CA 1.395 57.758 56.400 -0.062 0.000 0.800 97 E CB 0.022 29.685 29.700 -0.063 0.000 0.746 97 E HN 0.600 nan 8.360 nan 0.000 0.452 98 Q N -1.091 118.572 119.800 -0.228 0.000 2.049 98 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 98 Q C 1.343 177.111 176.000 -0.387 0.000 0.971 98 Q CA 1.512 57.056 55.803 -0.432 0.000 0.833 98 Q CB 0.075 28.339 28.738 -0.790 0.000 0.896 98 Q HN 0.288 nan 8.270 nan 0.000 0.434 99 F N -1.853 118.105 119.950 0.012 0.000 2.717 99 F HA 0.374 4.901 4.527 0.000 0.000 0.297 99 F C 1.561 177.366 175.800 0.009 0.000 1.113 99 F CA 0.542 58.549 58.000 0.012 0.000 1.319 99 F CB 0.571 39.583 39.000 0.019 0.000 1.097 99 F HN 0.247 nan 8.300 nan 0.000 0.595 100 G N 1.211 110.101 108.800 0.150 0.000 2.184 100 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 100 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 100 G C 0.461 175.407 174.900 0.077 0.000 0.975 100 G CA 0.478 45.630 45.100 0.087 0.000 0.642 100 G HN 0.581 nan 8.290 nan 0.000 0.536 101 R N -2.079 118.482 120.500 0.102 0.000 2.747 101 R HA 0.819 5.159 4.340 0.000 0.000 0.272 101 R C -2.106 174.233 176.300 0.065 0.000 1.032 101 R CA -1.149 54.988 56.100 0.061 0.000 0.896 101 R CB 1.072 31.397 30.300 0.041 0.000 1.253 101 R HN 0.851 nan 8.270 nan 0.000 0.461 102 L N 1.371 122.610 121.223 0.028 0.000 2.661 102 L HA 0.406 4.746 4.340 0.000 0.000 0.263 102 L C -1.203 175.663 176.870 -0.006 0.000 0.956 102 L CA -0.022 54.831 54.840 0.021 0.000 0.918 102 L CB 2.081 44.144 42.059 0.006 0.000 1.280 102 L HN 0.868 nan 8.230 nan 0.000 0.416 103 D N 2.952 123.347 120.400 -0.007 0.000 2.470 103 D HA 0.233 4.873 4.640 0.000 0.000 0.238 103 D C -0.217 176.068 176.300 -0.026 0.000 1.054 103 D CA 0.691 54.679 54.000 -0.021 0.000 0.896 103 D CB 1.559 42.343 40.800 -0.026 0.000 1.118 103 D HN 0.242 nan 8.370 nan 0.000 0.497 104 V N 1.754 121.661 119.914 -0.012 0.000 2.638 104 V HA 0.360 4.480 4.120 0.000 0.000 0.306 104 V C -0.381 175.729 176.094 0.028 0.000 1.052 104 V CA -0.785 61.508 62.300 -0.010 0.000 0.885 104 V CB 2.898 34.710 31.823 -0.019 0.000 0.999 104 V HN -0.225 nan 8.190 nan 0.000 0.424 105 V N 4.805 124.729 119.914 0.016 0.000 2.540 105 V HA 0.547 4.667 4.120 0.000 0.000 0.302 105 V C -0.550 175.571 176.094 0.045 0.000 1.035 105 V CA -0.600 61.738 62.300 0.062 0.000 0.873 105 V CB 2.226 34.043 31.823 -0.010 0.000 0.992 105 V HN 0.610 nan 8.190 nan 0.000 0.428 106 V N 4.123 124.090 119.914 0.089 0.000 2.325 106 V HA 0.597 4.717 4.120 0.000 0.000 0.280 106 V C 0.437 176.580 176.094 0.081 0.000 1.016 106 V CA -0.603 61.721 62.300 0.038 0.000 0.818 106 V CB 1.518 33.343 31.823 0.004 0.000 1.019 106 V HN 0.951 nan 8.190 nan 0.000 0.434 107 A N 3.600 126.451 122.820 0.052 0.000 2.391 107 A HA 0.465 4.785 4.320 0.000 0.000 0.316 107 A C 0.713 178.325 177.584 0.047 0.000 1.381 107 A CA -0.122 51.953 52.037 0.062 0.000 0.998 107 A CB -0.285 18.735 19.000 0.034 0.000 1.147 107 A HN 0.898 nan 8.150 nan 0.000 0.545 108 N N 2.139 120.880 118.700 0.069 0.000 2.297 108 N HA 0.194 4.934 4.740 0.000 0.000 0.208 108 N C 0.722 176.269 175.510 0.061 0.000 1.176 108 N CA 0.603 53.699 53.050 0.077 0.000 0.882 108 N CB 0.238 38.808 38.487 0.139 0.000 1.134 108 N HN 0.636 nan 8.380 nan 0.000 0.489 109 A N 0.162 123.015 122.820 0.054 0.000 2.567 109 A HA 0.504 4.824 4.320 0.000 0.000 0.240 109 A C 0.603 178.217 177.584 0.049 0.000 1.053 109 A CA 0.808 52.875 52.037 0.049 0.000 0.755 109 A CB -0.555 18.472 19.000 0.045 0.000 0.978 109 A HN 0.443 nan 8.150 nan 0.000 0.507 110 G N -0.146 108.694 108.800 0.067 0.000 2.646 110 G HA2 0.697 4.657 3.960 0.000 0.000 0.291 110 G HA3 0.697 4.657 3.960 0.000 0.000 0.291 110 G C -0.911 174.069 174.900 0.134 0.000 1.445 110 G CA 0.153 45.303 45.100 0.084 0.000 0.814 110 G HN 2.038 nan 8.290 nan 0.000 0.495 111 V N -1.921 118.089 119.914 0.160 0.000 3.130 111 V HA 0.939 5.059 4.120 0.000 0.000 0.310 111 V C -1.316 174.906 176.094 0.214 0.000 1.158 111 V CA -1.204 61.220 62.300 0.208 0.000 1.029 111 V CB 1.784 33.673 31.823 0.112 0.000 1.057 111 V HN 1.346 nan 8.190 nan 0.000 0.436 112 L N 2.494 123.824 121.223 0.178 0.000 2.431 112 L HA 0.984 5.324 4.340 0.000 0.000 0.266 112 L C -0.228 176.610 176.870 -0.052 0.000 0.978 112 L CA 0.464 55.230 54.840 -0.124 0.000 0.822 112 L CB 2.100 43.924 42.059 -0.392 0.000 1.310 112 L HN 1.372 nan 8.230 nan 0.000 0.409 113 S N 1.660 117.223 115.700 -0.228 0.000 2.671 113 S HA 0.819 5.289 4.470 0.000 0.000 0.277 113 S C -1.823 172.659 174.600 -0.196 0.000 1.165 113 S CA -0.752 57.426 58.200 -0.037 0.000 0.822 113 S CB 1.082 64.378 63.200 0.160 0.000 1.150 113 S HN 0.576 nan 8.310 nan 0.000 0.479 114 W N -0.522 120.884 121.300 0.178 0.000 2.883 114 W HA 0.749 5.409 4.660 0.000 0.000 0.335 114 W C 0.166 176.729 176.519 0.074 0.000 1.083 114 W CA -0.072 57.362 57.345 0.149 0.000 1.233 114 W CB 2.480 31.971 29.460 0.051 0.000 1.412 114 W HN 1.255 nan 8.180 nan 0.000 0.490 115 G N 1.790 110.758 108.800 0.280 0.000 2.429 115 G HA2 0.346 4.306 3.960 0.000 0.000 0.300 115 G HA3 0.346 4.306 3.960 0.000 0.000 0.300 115 G C -1.387 173.525 174.900 0.019 0.000 1.598 115 G CA -1.412 43.748 45.100 0.100 0.000 0.863 115 G HN 0.378 nan 8.290 nan 0.000 0.614 116 R N 0.738 121.172 120.500 -0.111 0.000 2.734 116 R HA 0.237 4.577 4.340 0.000 0.000 0.266 116 R C 1.615 177.698 176.300 -0.361 0.000 1.044 116 R CA -0.331 55.573 56.100 -0.327 0.000 1.128 116 R CB 1.060 30.880 30.300 -0.801 0.000 1.010 116 R HN 0.290 nan 8.270 nan 0.000 0.461 117 V N 1.616 121.431 119.914 -0.166 0.000 2.278 117 V HA -0.267 3.853 4.120 0.000 0.000 0.251 117 V C 1.752 177.879 176.094 0.055 0.000 1.062 117 V CA 2.336 64.669 62.300 0.055 0.000 1.038 117 V CB -0.498 31.465 31.823 0.232 0.000 0.646 117 V HN 0.982 nan 8.190 nan 0.000 0.447 118 W N 0.362 121.675 121.300 0.020 0.000 3.256 118 W HA 0.217 4.877 4.660 0.000 0.000 0.269 118 W C 1.488 178.013 176.519 0.009 0.000 1.310 118 W CA 0.232 57.576 57.345 -0.002 0.000 1.673 118 W CB -0.412 29.049 29.460 0.003 0.000 1.115 118 W HN 0.216 nan 8.180 nan 0.000 0.686 119 E N 0.981 120.935 120.200 -0.410 0.000 2.489 119 E HA 0.138 4.488 4.350 0.000 0.000 0.204 119 E C 0.540 177.059 176.600 -0.135 0.000 1.006 119 E CA -0.297 55.943 56.400 -0.266 0.000 0.936 119 E CB 0.173 29.654 29.700 -0.364 0.000 1.002 119 E HN 0.211 nan 8.360 nan 0.000 0.488 120 L N 2.517 123.664 121.223 -0.126 0.000 2.490 120 L HA 0.044 4.384 4.340 0.000 0.000 0.274 120 L C 0.974 177.824 176.870 -0.033 0.000 1.201 120 L CA -0.060 54.722 54.840 -0.096 0.000 0.869 120 L CB 0.259 42.250 42.059 -0.113 0.000 1.123 120 L HN 0.096 nan 8.230 nan 0.000 0.484 121 T N -2.204 112.345 114.554 -0.007 0.000 2.874 121 T HA 0.129 4.479 4.350 0.000 0.000 0.281 121 T C 0.715 175.455 174.700 0.068 0.000 0.994 121 T CA -0.861 61.253 62.100 0.023 0.000 1.015 121 T CB 1.203 70.087 68.868 0.028 0.000 1.028 121 T HN 0.499 nan 8.240 nan 0.000 0.523 122 D N 0.185 120.622 120.400 0.062 0.000 2.123 122 D HA -0.100 4.540 4.640 0.000 0.000 0.196 122 D C 1.916 178.304 176.300 0.147 0.000 0.992 122 D CA 1.529 55.590 54.000 0.102 0.000 0.833 122 D CB -0.307 40.532 40.800 0.065 0.000 0.954 122 D HN 0.846 nan 8.370 nan 0.000 0.455 123 E N 0.792 121.051 120.200 0.099 0.000 2.077 123 E HA -0.195 4.155 4.350 0.000 0.000 0.193 123 E C 1.981 178.649 176.600 0.113 0.000 0.989 123 E CA 1.313 57.768 56.400 0.091 0.000 0.800 123 E CB -0.113 29.621 29.700 0.057 0.000 0.746 123 E HN 0.314 nan 8.360 nan 0.000 0.452 124 Q N -0.664 119.205 119.800 0.115 0.000 2.030 124 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 124 Q C 1.987 178.136 176.000 0.247 0.000 0.986 124 Q CA 1.692 57.577 55.803 0.137 0.000 0.843 124 Q CB -0.551 28.208 28.738 0.035 0.000 0.904 124 Q HN 0.519 nan 8.270 nan 0.000 0.420 125 W N 1.854 123.191 121.300 0.063 0.000 2.353 125 W HA -0.208 4.452 4.660 0.000 0.000 0.319 125 W C 1.095 177.680 176.519 0.109 0.000 1.207 125 W CA 1.661 59.074 57.345 0.112 0.000 1.291 125 W CB -0.243 29.243 29.460 0.042 0.000 1.159 125 W HN 0.199 nan 8.180 nan 0.000 0.478 126 D N -0.085 120.481 120.400 0.278 0.000 2.144 126 D HA -0.155 4.485 4.640 0.000 0.000 0.199 126 D C 2.136 178.459 176.300 0.038 0.000 0.984 126 D CA 2.218 56.311 54.000 0.155 0.000 0.834 126 D CB -0.663 40.242 40.800 0.175 0.000 0.955 126 D HN 0.121 nan 8.370 nan 0.000 0.465 127 T N 0.388 114.973 114.554 0.051 0.000 2.674 127 T HA -0.084 4.266 4.350 0.000 0.000 0.265 127 T C 2.260 176.948 174.700 -0.020 0.000 1.039 127 T CA 0.744 62.859 62.100 0.024 0.000 1.150 127 T CB -0.336 68.555 68.868 0.039 0.000 0.864 127 T HN -0.031 nan 8.240 nan 0.000 0.427 128 V N 1.606 121.495 119.914 -0.042 0.000 2.358 128 V HA -0.099 4.021 4.120 0.000 0.000 0.246 128 V C 2.464 178.427 176.094 -0.218 0.000 1.047 128 V CA 1.132 63.357 62.300 -0.125 0.000 1.035 128 V CB -0.474 31.230 31.823 -0.198 0.000 0.658 128 V HN 0.413 nan 8.190 nan 0.000 0.452 129 I N 0.859 121.230 120.570 -0.331 0.000 2.252 129 I HA -0.100 4.070 4.170 0.000 0.000 0.245 129 I C 2.618 178.650 176.117 -0.141 0.000 1.102 129 I CA 1.882 62.981 61.300 -0.335 0.000 1.385 129 I CB -1.890 35.809 38.000 -0.502 0.000 1.064 129 I HN 0.365 nan 8.210 nan 0.000 0.414 130 G N 0.607 109.358 108.800 -0.082 0.000 2.421 130 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 130 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 130 G C 1.832 176.736 174.900 0.006 0.000 1.171 130 G CA 1.009 46.105 45.100 -0.007 0.000 0.775 130 G HN 0.262 nan 8.290 nan 0.000 0.543 131 V N 1.274 121.182 119.914 -0.010 0.000 2.302 131 V HA -0.108 4.012 4.120 0.000 0.000 0.243 131 V C 2.615 178.706 176.094 -0.005 0.000 1.036 131 V CA 1.843 64.146 62.300 0.005 0.000 1.020 131 V CB -0.480 31.349 31.823 0.011 0.000 0.657 131 V HN 0.264 nan 8.190 nan 0.000 0.453 132 N N -0.146 118.525 118.700 -0.047 0.000 2.171 132 N HA -0.062 4.679 4.740 0.000 0.000 0.184 132 N C 1.473 176.948 175.510 -0.058 0.000 1.021 132 N CA 1.186 54.191 53.050 -0.074 0.000 0.854 132 N CB -0.214 38.175 38.487 -0.165 0.000 0.994 132 N HN 0.360 nan 8.380 nan 0.000 0.426 133 L N 0.067 121.255 121.223 -0.059 0.000 2.265 133 L HA 0.187 4.527 4.340 0.000 0.000 0.195 133 L C 1.874 178.783 176.870 0.066 0.000 1.083 133 L CA 1.502 56.327 54.840 -0.026 0.000 0.798 133 L CB -1.062 40.952 42.059 -0.076 0.000 0.989 133 L HN -0.030 nan 8.230 nan 0.000 0.472 134 T N -0.225 114.372 114.554 0.072 0.000 2.746 134 T HA -0.072 4.278 4.350 0.000 0.000 0.267 134 T C 1.644 176.479 174.700 0.224 0.000 1.039 134 T CA 1.259 63.474 62.100 0.192 0.000 1.142 134 T CB -0.845 68.112 68.868 0.149 0.000 0.866 134 T HN 0.549 nan 8.240 nan 0.000 0.444 135 G N 0.973 109.841 108.800 0.113 0.000 2.408 135 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 135 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 135 G C 1.703 176.640 174.900 0.063 0.000 1.150 135 G CA 1.315 46.461 45.100 0.076 0.000 0.776 135 G HN 0.437 nan 8.290 nan 0.000 0.542 136 T N -0.110 114.488 114.554 0.074 0.000 2.737 136 T HA -0.151 4.199 4.350 0.000 0.000 0.265 136 T C 1.822 176.571 174.700 0.083 0.000 1.038 136 T CA 1.284 63.420 62.100 0.060 0.000 1.144 136 T CB -0.271 68.624 68.868 0.045 0.000 0.866 136 T HN 0.539 nan 8.240 nan 0.000 0.434 137 W N 2.649 123.934 121.300 -0.025 0.000 2.318 137 W HA -0.150 4.510 4.660 0.000 0.000 0.313 137 W C 2.275 178.778 176.519 -0.027 0.000 1.221 137 W CA 1.072 58.402 57.345 -0.026 0.000 1.266 137 W CB -0.364 29.083 29.460 -0.022 0.000 1.150 137 W HN 0.048 nan 8.180 nan 0.000 0.496 138 R N -0.559 119.759 120.500 -0.305 0.000 2.091 138 R HA -0.141 4.199 4.340 0.000 0.000 0.238 138 R C 2.141 178.221 176.300 -0.367 0.000 1.136 138 R CA 2.153 57.928 56.100 -0.540 0.000 0.959 138 R CB -1.093 29.065 30.300 -0.236 0.000 0.856 138 R HN 0.195 nan 8.270 nan 0.000 0.437 139 T N 1.801 116.243 114.554 -0.187 0.000 2.684 139 T HA -0.112 4.238 4.350 0.000 0.000 0.267 139 T C 1.929 176.495 174.700 -0.222 0.000 1.036 139 T CA 1.155 63.173 62.100 -0.137 0.000 1.148 139 T CB -0.162 68.700 68.868 -0.011 0.000 0.863 139 T HN 0.140 nan 8.240 nan 0.000 0.436 140 L N 0.360 121.460 121.223 -0.204 0.000 2.027 140 L HA -0.040 4.300 4.340 0.000 0.000 0.206 140 L C 2.849 179.556 176.870 -0.272 0.000 1.074 140 L CA 1.347 56.070 54.840 -0.195 0.000 0.745 140 L CB -0.503 41.497 42.059 -0.098 0.000 0.898 140 L HN 0.144 nan 8.230 nan 0.000 0.433 141 R N 0.389 120.638 120.500 -0.418 0.000 2.120 141 R HA -0.156 4.184 4.340 0.000 0.000 0.234 141 R C 2.247 178.351 176.300 -0.325 0.000 1.123 141 R CA 1.340 57.191 56.100 -0.416 0.000 0.975 141 R CB -0.156 29.723 30.300 -0.702 0.000 0.866 141 R HN 0.347 nan 8.270 nan 0.000 0.446 142 A N -0.277 122.342 122.820 -0.334 0.000 1.968 142 A HA -0.097 4.223 4.320 0.000 0.000 0.217 142 A C 2.061 179.464 177.584 -0.302 0.000 1.169 142 A CA 1.684 53.553 52.037 -0.280 0.000 0.638 142 A CB -0.423 18.425 19.000 -0.254 0.000 0.812 142 A HN 0.603 nan 8.150 nan 0.000 0.446 143 T N -3.917 110.424 114.554 -0.356 0.000 3.033 143 T HA 0.055 4.405 4.350 0.000 0.000 0.248 143 T C 1.677 176.221 174.700 -0.261 0.000 1.040 143 T CA 0.901 62.767 62.100 -0.390 0.000 1.133 143 T CB -0.481 68.070 68.868 -0.529 0.000 0.895 143 T HN -0.014 nan 8.240 nan 0.000 0.465 144 V N 3.171 122.949 119.914 -0.227 0.000 2.287 144 V HA -0.082 4.038 4.120 0.000 0.000 0.248 144 V C -0.249 175.726 176.094 -0.199 0.000 1.053 144 V CA 2.013 64.196 62.300 -0.195 0.000 1.027 144 V CB -1.397 30.320 31.823 -0.178 0.000 0.646 144 V HN 0.384 nan 8.190 nan 0.000 0.447 145 P HA -0.152 nan 4.420 nan 0.000 0.216 145 P C 1.655 178.873 177.300 -0.136 0.000 1.150 145 P CA 1.964 64.965 63.100 -0.165 0.000 0.837 145 P CB -0.141 31.477 31.700 -0.138 0.000 0.786 146 A N -0.960 121.780 122.820 -0.133 0.000 1.930 146 A HA -0.177 4.144 4.320 0.000 0.000 0.217 146 A C 2.262 179.794 177.584 -0.086 0.000 1.175 146 A CA 1.717 53.694 52.037 -0.099 0.000 0.627 146 A CB -1.424 17.513 19.000 -0.105 0.000 0.815 146 A HN 0.142 nan 8.150 nan 0.000 0.443 147 M N -0.408 119.127 119.600 -0.109 0.000 2.099 147 M HA -0.087 4.393 4.480 0.000 0.000 0.262 147 M C 1.911 178.163 176.300 -0.079 0.000 1.067 147 M CA 1.757 57.005 55.300 -0.086 0.000 1.124 147 M CB -0.307 32.234 32.600 -0.099 0.000 1.353 147 M HN 0.420 nan 8.290 nan 0.000 0.410 148 I N 0.725 121.217 120.570 -0.128 0.000 2.163 148 I HA -0.258 3.912 4.170 0.000 0.000 0.243 148 I C 2.913 179.001 176.117 -0.048 0.000 1.085 148 I CA 1.936 63.159 61.300 -0.128 0.000 1.347 148 I CB -1.181 36.640 38.000 -0.299 0.000 1.044 148 I HN 0.502 nan 8.210 nan 0.000 0.408 149 E N 1.216 121.382 120.200 -0.057 0.000 2.110 149 E HA -0.187 4.163 4.350 0.000 0.000 0.193 149 E C 2.295 178.889 176.600 -0.010 0.000 0.988 149 E CA 1.482 57.866 56.400 -0.027 0.000 0.804 149 E CB -0.888 28.791 29.700 -0.035 0.000 0.745 149 E HN 0.618 nan 8.360 nan 0.000 0.458 150 A N -0.599 122.212 122.820 -0.014 0.000 1.978 150 A HA 0.307 4.627 4.320 0.000 0.000 0.220 150 A C 2.613 180.200 177.584 0.006 0.000 1.170 150 A CA 2.019 54.055 52.037 -0.002 0.000 0.636 150 A CB -0.673 18.326 19.000 -0.002 0.000 0.810 150 A HN 1.733 nan 8.150 nan 0.000 0.448 151 G N -1.377 107.430 108.800 0.011 0.000 2.136 151 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 151 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 151 G C 0.239 175.151 174.900 0.020 0.000 0.989 151 G CA 0.420 45.535 45.100 0.025 0.000 0.682 151 G HN 0.512 nan 8.290 nan 0.000 0.522 152 N N 0.823 119.530 118.700 0.012 0.000 2.214 152 N HA 0.385 5.125 4.740 0.000 0.000 0.214 152 N C 1.496 177.008 175.510 0.004 0.000 1.132 152 N CA 1.116 54.169 53.050 0.006 0.000 0.856 152 N CB 0.615 39.102 38.487 0.000 0.000 1.020 152 N HN 1.461 nan 8.380 nan 0.000 0.509 153 G N 0.211 109.020 108.800 0.015 0.000 2.641 153 G HA2 0.034 3.995 3.960 0.000 0.000 0.254 153 G HA3 0.034 3.995 3.960 0.000 0.000 0.254 153 G C 0.033 174.929 174.900 -0.008 0.000 1.315 153 G CA -0.294 44.814 45.100 0.013 0.000 0.907 153 G HN 0.681 nan 8.290 nan 0.000 0.572 154 G N -2.633 106.156 108.800 -0.018 0.000 2.315 154 G HA2 0.702 4.662 3.960 0.000 0.000 0.294 154 G HA3 0.702 4.662 3.960 0.000 0.000 0.294 154 G C -0.757 174.116 174.900 -0.045 0.000 1.300 154 G CA 0.866 45.946 45.100 -0.033 0.000 0.843 154 G HN 2.224 nan 8.290 nan 0.000 0.527 155 S N -0.841 114.827 115.700 -0.053 0.000 2.619 155 S HA 0.742 5.212 4.470 0.000 0.000 0.280 155 S C -1.009 173.557 174.600 -0.057 0.000 1.150 155 S CA -0.656 57.504 58.200 -0.066 0.000 0.978 155 S CB 0.836 63.980 63.200 -0.094 0.000 1.041 155 S HN 0.677 nan 8.310 nan 0.000 0.485 156 I N 4.188 124.726 120.570 -0.053 0.000 2.465 156 I HA 0.513 4.683 4.170 0.000 0.000 0.291 156 I C -0.884 175.205 176.117 -0.046 0.000 1.014 156 I CA -0.976 60.298 61.300 -0.045 0.000 1.093 156 I CB 2.151 40.125 38.000 -0.042 0.000 1.267 156 I HN 0.333 nan 8.210 nan 0.000 0.431 157 V N 7.047 126.933 119.914 -0.047 0.000 2.409 157 V HA 0.365 4.485 4.120 0.000 0.000 0.291 157 V C -0.122 175.942 176.094 -0.050 0.000 1.020 157 V CA -0.684 61.581 62.300 -0.058 0.000 0.848 157 V CB 2.047 33.815 31.823 -0.091 0.000 0.990 157 V HN 0.380 nan 8.190 nan 0.000 0.430 158 V N 5.846 125.728 119.914 -0.053 0.000 2.394 158 V HA 0.343 4.463 4.120 0.000 0.000 0.282 158 V C 0.026 176.063 176.094 -0.095 0.000 1.031 158 V CA -0.582 61.685 62.300 -0.054 0.000 0.881 158 V CB 1.941 33.739 31.823 -0.042 0.000 0.982 158 V HN 0.620 nan 8.190 nan 0.000 0.451 159 V N 5.017 124.887 119.914 -0.072 0.000 2.339 159 V HA 0.255 4.375 4.120 0.000 0.000 0.261 159 V C 0.733 176.749 176.094 -0.130 0.000 1.058 159 V CA 0.499 62.747 62.300 -0.087 0.000 0.897 159 V CB 0.689 32.512 31.823 -0.000 0.000 1.052 159 V HN 0.994 nan 8.190 nan 0.000 0.480 160 S N 3.862 119.406 115.700 -0.261 0.000 3.651 160 S HA 0.682 5.152 4.470 0.000 0.000 0.201 160 S C 0.394 174.902 174.600 -0.152 0.000 1.028 160 S CA 0.443 58.490 58.200 -0.254 0.000 1.564 160 S CB 1.277 64.253 63.200 -0.373 0.000 0.787 160 S HN 0.926 nan 8.310 nan 0.000 0.627 161 S N -1.243 114.430 115.700 -0.046 0.000 2.611 161 S HA 0.306 4.776 4.470 0.000 0.000 0.270 161 S C 0.705 175.476 174.600 0.285 0.000 1.131 161 S CA 0.356 58.643 58.200 0.146 0.000 0.826 161 S CB 0.490 63.809 63.200 0.198 0.000 1.095 161 S HN 0.953 nan 8.310 nan 0.000 0.461 162 S N 1.823 117.695 115.700 0.287 0.000 2.400 162 S HA -0.071 4.399 4.470 0.000 0.000 0.232 162 S C 1.988 176.682 174.600 0.158 0.000 1.025 162 S CA 1.362 59.682 58.200 0.201 0.000 0.993 162 S CB -1.053 62.235 63.200 0.146 0.000 0.808 162 S HN 1.443 nan 8.310 nan 0.000 0.478 163 A N 1.406 124.368 122.820 0.237 0.000 2.172 163 A HA 0.331 4.651 4.320 0.000 0.000 0.216 163 A C 2.112 179.825 177.584 0.215 0.000 1.154 163 A CA 1.020 53.199 52.037 0.238 0.000 0.701 163 A CB -1.179 18.029 19.000 0.347 0.000 0.789 163 A HN 0.642 nan 8.150 nan 0.000 0.465 164 G N -1.169 107.698 108.800 0.112 0.000 2.920 164 G HA2 0.224 4.184 3.960 0.000 0.000 0.208 164 G HA3 0.224 4.184 3.960 0.000 0.000 0.208 164 G C 1.192 175.796 174.900 -0.493 0.000 1.159 164 G CA 0.555 45.613 45.100 -0.071 0.000 0.784 164 G HN 0.441 nan 8.290 nan 0.000 0.535 165 L N -1.492 119.548 121.223 -0.306 0.000 2.547 165 L HA 0.387 4.727 4.340 0.000 0.000 0.218 165 L C 0.899 177.675 176.870 -0.156 0.000 1.048 165 L CA 0.268 54.895 54.840 -0.354 0.000 0.859 165 L CB 0.544 42.415 42.059 -0.313 0.000 1.128 165 L HN -0.014 nan 8.230 nan 0.000 0.483 166 K N 1.350 121.754 120.400 0.006 0.000 2.656 166 K HA 0.535 4.855 4.320 0.000 0.000 0.241 166 K C -0.660 176.034 176.600 0.156 0.000 0.967 166 K CA -0.433 55.901 56.287 0.078 0.000 0.946 166 K CB 1.658 34.152 32.500 -0.009 0.000 1.164 166 K HN 0.009 nan 8.250 nan 0.000 0.459 167 A N 2.459 125.421 122.820 0.235 0.000 2.520 167 A HA 0.251 4.571 4.320 0.000 0.000 0.235 167 A C 0.117 177.729 177.584 0.047 0.000 1.065 167 A CA 0.216 52.333 52.037 0.134 0.000 0.764 167 A CB 0.091 19.071 19.000 -0.033 0.000 1.002 167 A HN 0.770 nan 8.150 nan 0.000 0.502 168 T N 0.406 114.996 114.554 0.061 0.000 2.912 168 T HA 0.757 5.107 4.350 0.000 0.000 0.288 168 T C -2.881 171.849 174.700 0.050 0.000 1.030 168 T CA -1.863 60.247 62.100 0.017 0.000 1.020 168 T CB 1.782 70.698 68.868 0.079 0.000 1.056 168 T HN 0.541 nan 8.240 nan 0.000 0.480 169 P HA 0.430 nan 4.420 nan 0.000 0.277 169 P C 0.934 178.257 177.300 0.037 0.000 1.240 169 P CA 0.329 63.263 63.100 -0.276 0.000 0.798 169 P CB 0.826 31.893 31.700 -1.055 0.000 0.979 170 G N 1.945 110.796 108.800 0.084 0.000 2.199 170 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 170 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 170 G C 0.191 175.359 174.900 0.447 0.000 0.982 170 G CA 0.343 45.715 45.100 0.454 0.000 0.632 170 G HN 0.836 nan 8.290 nan 0.000 0.529 171 N N -0.380 118.478 118.700 0.263 0.000 2.620 171 N HA 0.368 5.109 4.740 0.000 0.000 0.277 171 N C 1.273 176.931 175.510 0.247 0.000 1.726 171 N CA 0.763 53.915 53.050 0.170 0.000 0.840 171 N CB -0.035 38.201 38.487 -0.418 0.000 1.379 171 N HN 0.552 nan 8.380 nan 0.000 0.506 172 G N 1.050 110.021 108.800 0.285 0.000 2.450 172 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 172 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 172 G C 1.309 176.371 174.900 0.271 0.000 1.130 172 G CA 1.618 46.857 45.100 0.231 0.000 0.760 172 G HN 0.698 nan 8.290 nan 0.000 0.557 173 H N -1.088 118.046 119.070 0.106 0.000 2.357 173 H HA -0.078 4.478 4.556 0.000 0.000 0.301 173 H C 2.197 177.419 175.328 -0.176 0.000 1.082 173 H CA 1.187 57.170 56.048 -0.108 0.000 1.342 173 H CB -1.157 28.562 29.762 -0.072 0.000 1.389 173 H HN 0.414 nan 8.280 nan 0.000 0.511 174 Y N 2.345 122.249 120.300 -0.660 0.000 2.163 174 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 174 Y C 2.688 178.459 175.900 -0.214 0.000 1.136 174 Y CA 1.774 59.567 58.100 -0.512 0.000 1.147 174 Y CB -0.198 37.910 38.460 -0.588 0.000 0.987 174 Y HN 0.208 nan 8.280 nan 0.000 0.509 175 S N 0.520 116.224 115.700 0.006 0.000 2.359 175 S HA -0.265 4.205 4.470 0.000 0.000 0.224 175 S C 2.268 176.852 174.600 -0.027 0.000 1.035 175 S CA 1.196 59.418 58.200 0.038 0.000 1.018 175 S CB -0.924 62.317 63.200 0.070 0.000 0.876 175 S HN 0.649 nan 8.310 nan 0.000 0.448 176 A N 1.959 124.723 122.820 -0.093 0.000 1.883 176 A HA -0.155 4.165 4.320 0.000 0.000 0.217 176 A C 2.421 179.942 177.584 -0.106 0.000 1.186 176 A CA 2.285 54.266 52.037 -0.095 0.000 0.624 176 A CB -1.226 17.752 19.000 -0.037 0.000 0.822 176 A HN 0.648 nan 8.150 nan 0.000 0.444 177 S N -0.410 115.154 115.700 -0.227 0.000 2.370 177 S HA -0.188 4.282 4.470 0.000 0.000 0.226 177 S C 1.836 176.319 174.600 -0.195 0.000 1.033 177 S CA 1.555 59.608 58.200 -0.246 0.000 1.011 177 S CB -0.270 62.727 63.200 -0.338 0.000 0.852 177 S HN 0.452 nan 8.310 nan 0.000 0.457 178 K N 0.554 120.811 120.400 -0.239 0.000 2.167 178 K HA 0.082 4.402 4.320 0.000 0.000 0.203 178 K C 2.000 178.596 176.600 -0.007 0.000 1.052 178 K CA 1.171 57.351 56.287 -0.179 0.000 0.956 178 K CB -0.741 31.589 32.500 -0.283 0.000 0.735 178 K HN 0.556 nan 8.250 nan 0.000 0.451 179 H N 0.090 119.115 119.070 -0.075 0.000 2.389 179 H HA -0.036 4.520 4.556 0.000 0.000 0.299 179 H C 2.047 177.364 175.328 -0.019 0.000 1.081 179 H CA 1.707 57.743 56.048 -0.019 0.000 1.345 179 H CB -0.433 29.320 29.762 -0.014 0.000 1.393 179 H HN 0.346 nan 8.280 nan 0.000 0.520 180 G N 0.195 109.044 108.800 0.082 0.000 2.422 180 G HA2 -0.201 3.760 3.960 0.000 0.000 0.218 180 G HA3 -0.201 3.760 3.960 0.000 0.000 0.218 180 G C 1.614 176.521 174.900 0.012 0.000 1.146 180 G CA 0.733 45.850 45.100 0.028 0.000 0.769 180 G HN 0.310 nan 8.290 nan 0.000 0.547 181 L N 0.420 121.639 121.223 -0.006 0.000 2.093 181 L HA -0.078 4.262 4.340 0.000 0.000 0.208 181 L C 3.156 180.033 176.870 0.011 0.000 1.085 181 L CA 1.470 56.304 54.840 -0.010 0.000 0.755 181 L CB -0.970 41.058 42.059 -0.051 0.000 0.904 181 L HN 0.172 nan 8.230 nan 0.000 0.435 182 T N 0.277 114.850 114.554 0.031 0.000 2.699 182 T HA -0.237 4.114 4.350 0.000 0.000 0.268 182 T C 2.008 176.728 174.700 0.033 0.000 1.036 182 T CA 1.588 63.721 62.100 0.055 0.000 1.147 182 T CB -0.230 68.647 68.868 0.016 0.000 0.862 182 T HN 0.475 nan 8.240 nan 0.000 0.446 183 A N 0.981 123.817 122.820 0.027 0.000 1.898 183 A HA 0.074 4.394 4.320 0.000 0.000 0.216 183 A C 2.344 179.943 177.584 0.025 0.000 1.181 183 A CA 1.024 53.075 52.037 0.024 0.000 0.620 183 A CB -0.821 18.194 19.000 0.025 0.000 0.819 183 A HN 0.457 nan 8.150 nan 0.000 0.442 184 L N -0.550 120.690 121.223 0.028 0.000 2.012 184 L HA -0.206 4.134 4.340 0.000 0.000 0.210 184 L C 2.837 179.730 176.870 0.038 0.000 1.073 184 L CA 1.929 56.794 54.840 0.042 0.000 0.748 184 L CB -0.982 41.113 42.059 0.060 0.000 0.891 184 L HN 0.380 nan 8.230 nan 0.000 0.431 185 T N -0.341 114.231 114.554 0.030 0.000 2.665 185 T HA -0.179 4.171 4.350 0.000 0.000 0.268 185 T C 1.664 176.380 174.700 0.026 0.000 1.035 185 T CA 1.735 63.850 62.100 0.025 0.000 1.151 185 T CB -0.228 68.657 68.868 0.028 0.000 0.862 185 T HN 0.320 nan 8.240 nan 0.000 0.438 186 N N 0.349 119.065 118.700 0.027 0.000 2.207 186 N HA -0.003 4.737 4.740 0.000 0.000 0.182 186 N C 2.161 177.685 175.510 0.024 0.000 1.020 186 N CA 1.024 54.088 53.050 0.023 0.000 0.858 186 N CB -0.860 37.638 38.487 0.019 0.000 0.991 186 N HN 0.300 nan 8.380 nan 0.000 0.427 187 T N 1.888 116.458 114.554 0.026 0.000 2.635 187 T HA -0.137 4.214 4.350 0.000 0.000 0.267 187 T C 1.926 176.648 174.700 0.036 0.000 1.040 187 T CA 0.902 63.020 62.100 0.029 0.000 1.156 187 T CB -0.381 68.505 68.868 0.030 0.000 0.863 187 T HN 0.059 nan 8.240 nan 0.000 0.430 188 L N 0.998 122.243 121.223 0.037 0.000 2.093 188 L HA 0.121 4.462 4.340 0.000 0.000 0.208 188 L C 2.585 179.476 176.870 0.034 0.000 1.085 188 L CA 1.621 56.483 54.840 0.037 0.000 0.755 188 L CB -0.947 41.130 42.059 0.030 0.000 0.904 188 L HN 0.233 nan 8.230 nan 0.000 0.435 189 A N -0.261 122.575 122.820 0.027 0.000 1.908 189 A HA -0.210 4.110 4.320 0.000 0.000 0.218 189 A C 2.240 179.842 177.584 0.031 0.000 1.181 189 A CA 2.189 54.240 52.037 0.023 0.000 0.627 189 A CB -0.840 18.169 19.000 0.016 0.000 0.818 189 A HN 0.488 nan 8.150 nan 0.000 0.445 190 I N -0.474 120.114 120.570 0.030 0.000 2.202 190 I HA -0.245 3.925 4.170 0.000 0.000 0.242 190 I C 2.436 178.582 176.117 0.047 0.000 1.091 190 I CA 1.604 62.923 61.300 0.030 0.000 1.368 190 I CB -0.482 37.533 38.000 0.025 0.000 1.058 190 I HN 0.402 nan 8.210 nan 0.000 0.410 191 E N 0.662 120.899 120.200 0.061 0.000 2.150 191 E HA -0.135 4.215 4.350 0.000 0.000 0.193 191 E C 2.055 178.757 176.600 0.170 0.000 0.985 191 E CA 1.003 57.460 56.400 0.096 0.000 0.814 191 E CB 0.002 29.752 29.700 0.083 0.000 0.752 191 E HN 0.512 nan 8.360 nan 0.000 0.466 192 L N -0.037 121.272 121.223 0.144 0.000 2.567 192 L HA 0.148 4.488 4.340 0.000 0.000 0.225 192 L C 2.276 179.259 176.870 0.189 0.000 1.119 192 L CA -0.004 54.971 54.840 0.225 0.000 0.871 192 L CB -0.014 42.104 42.059 0.098 0.000 1.036 192 L HN 0.161 nan 8.230 nan 0.000 0.459 193 G N 1.289 110.144 108.800 0.090 0.000 2.476 193 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 193 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 193 G C 1.369 176.264 174.900 -0.008 0.000 1.164 193 G CA 1.039 46.159 45.100 0.033 0.000 0.768 193 G HN 0.643 nan 8.290 nan 0.000 0.560 194 E N -0.513 119.644 120.200 -0.072 0.000 2.265 194 E HA -0.161 4.189 4.350 0.000 0.000 0.196 194 E C 1.493 177.892 176.600 -0.334 0.000 0.996 194 E CA 0.858 57.119 56.400 -0.232 0.000 0.832 194 E CB -0.420 29.071 29.700 -0.349 0.000 0.756 194 E HN 0.621 nan 8.360 nan 0.000 0.491 195 Y N 0.532 120.823 120.300 -0.016 0.000 2.466 195 Y HA 0.303 4.853 4.550 0.000 0.000 0.272 195 Y C 1.602 177.489 175.900 -0.022 0.000 1.169 195 Y CA 0.256 58.345 58.100 -0.018 0.000 1.285 195 Y CB 0.673 39.121 38.460 -0.020 0.000 1.078 195 Y HN 0.197 nan 8.280 nan 0.000 0.523 196 G N 1.322 110.166 108.800 0.074 0.000 2.198 196 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 196 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 196 G C -0.143 174.780 174.900 0.039 0.000 1.025 196 G CA 0.202 45.325 45.100 0.038 0.000 0.769 196 G HN 0.380 nan 8.290 nan 0.000 0.507 197 I N 0.196 120.802 120.570 0.060 0.000 2.362 197 I HA 0.432 4.602 4.170 0.000 0.000 0.289 197 I C 0.757 176.879 176.117 0.008 0.000 0.994 197 I CA -0.868 60.447 61.300 0.025 0.000 1.158 197 I CB 1.288 39.301 38.000 0.022 0.000 1.315 197 I HN 0.024 nan 8.210 nan 0.000 0.451 198 R N 4.939 125.426 120.500 -0.021 0.000 2.486 198 R HA 0.760 5.100 4.340 0.000 0.000 0.286 198 R C -1.167 175.113 176.300 -0.033 0.000 0.999 198 R CA -0.795 55.286 56.100 -0.031 0.000 0.993 198 R CB 2.007 32.270 30.300 -0.061 0.000 1.084 198 R HN 0.329 nan 8.270 nan 0.000 0.487 199 V N 2.710 122.610 119.914 -0.023 0.000 2.569 199 V HA 0.405 4.525 4.120 0.000 0.000 0.301 199 V C -0.621 175.466 176.094 -0.013 0.000 1.044 199 V CA -0.983 61.305 62.300 -0.019 0.000 0.874 199 V CB 1.756 33.575 31.823 -0.006 0.000 1.002 199 V HN 0.794 nan 8.190 nan 0.000 0.424 200 N N 1.739 120.429 118.700 -0.016 0.000 2.416 200 N HA 0.659 5.399 4.740 0.000 0.000 0.276 200 N C -0.978 174.532 175.510 0.001 0.000 1.261 200 N CA -0.501 52.550 53.050 0.003 0.000 0.790 200 N CB 2.643 41.128 38.487 -0.004 0.000 1.554 200 N HN 0.781 nan 8.380 nan 0.000 0.481 201 S N -0.338 115.382 115.700 0.033 0.000 2.536 201 S HA 0.762 5.232 4.470 0.000 0.000 0.298 201 S C -0.106 174.464 174.600 -0.050 0.000 1.083 201 S CA -0.855 57.325 58.200 -0.033 0.000 0.995 201 S CB 1.162 64.353 63.200 -0.015 0.000 1.058 201 S HN 0.514 nan 8.310 nan 0.000 0.488 202 I N -0.666 119.786 120.570 -0.197 0.000 2.648 202 I HA 0.598 4.768 4.170 0.000 0.000 0.304 202 I C -0.803 175.072 176.117 -0.403 0.000 1.009 202 I CA -0.860 60.370 61.300 -0.117 0.000 1.114 202 I CB 1.566 39.553 38.000 -0.021 0.000 1.293 202 I HN 0.692 nan 8.210 nan 0.000 0.449 203 H N 3.493 122.596 119.070 0.055 0.000 2.569 203 H HA 0.411 4.967 4.556 0.000 0.000 0.247 203 H C -2.670 172.725 175.328 0.112 0.000 1.346 203 H CA -1.431 54.655 56.048 0.064 0.000 1.502 203 H CB 1.201 30.979 29.762 0.026 0.000 1.512 203 H HN 0.413 nan 8.280 nan 0.000 0.502 204 P HA 0.160 nan 4.420 nan 0.000 0.278 204 P C -0.994 176.501 177.300 0.326 0.000 1.266 204 P CA -0.364 62.869 63.100 0.221 0.000 0.807 204 P CB 1.174 32.977 31.700 0.171 0.000 1.094 205 Y N -0.502 119.893 120.300 0.159 0.000 2.482 205 Y HA 0.304 4.854 4.550 0.000 0.000 0.334 205 Y C -0.481 175.534 175.900 0.192 0.000 1.091 205 Y CA -0.572 57.639 58.100 0.186 0.000 1.027 205 Y CB 1.117 39.678 38.460 0.168 0.000 1.306 205 Y HN 0.493 nan 8.280 nan 0.000 0.446 206 S N 2.063 117.588 115.700 -0.291 0.000 3.628 206 S HA -0.115 4.355 4.470 0.000 0.000 0.373 206 S C -0.579 174.129 174.600 0.181 0.000 0.968 206 S CA 0.789 58.917 58.200 -0.121 0.000 1.215 206 S CB -2.085 60.881 63.200 -0.390 0.000 0.912 206 S HN 0.604 nan 8.310 nan 0.000 0.495 207 V N 1.114 121.108 119.914 0.134 0.000 2.439 207 V HA 0.286 4.406 4.120 0.000 0.000 0.282 207 V C 0.840 176.936 176.094 0.003 0.000 1.039 207 V CA -0.604 61.755 62.300 0.099 0.000 0.913 207 V CB 1.739 33.599 31.823 0.062 0.000 0.983 207 V HN 0.554 nan 8.190 nan 0.000 0.460 208 E N 3.739 123.918 120.200 -0.036 0.000 1.791 208 E HA 0.243 4.593 4.350 0.000 0.000 0.263 208 E C 0.024 176.511 176.600 -0.188 0.000 1.213 208 E CA -0.080 56.187 56.400 -0.222 0.000 0.991 208 E CB 0.111 29.710 29.700 -0.169 0.000 1.068 208 E HN 0.945 nan 8.360 nan 0.000 0.417 209 T N 0.247 114.669 114.554 -0.219 0.000 2.865 209 T HA 0.374 4.724 4.350 0.000 0.000 0.294 209 T C -2.178 172.380 174.700 -0.237 0.000 1.119 209 T CA -1.734 60.254 62.100 -0.187 0.000 1.007 209 T CB 1.490 70.267 68.868 -0.151 0.000 1.225 209 T HN -0.048 nan 8.240 nan 0.000 0.515 210 P HA -0.013 nan 4.420 nan 0.000 0.221 210 P C 1.621 178.631 177.300 -0.484 0.000 1.145 210 P CA 0.740 63.710 63.100 -0.217 0.000 0.795 210 P CB -0.047 31.603 31.700 -0.083 0.000 0.775 211 M N -1.107 118.108 119.600 -0.641 0.000 2.213 211 M HA -0.080 4.400 4.480 0.000 0.000 0.263 211 M C 0.110 176.063 176.300 -0.579 0.000 1.062 211 M CA 1.389 56.073 55.300 -1.027 0.000 1.105 211 M CB -0.101 32.166 32.600 -0.554 0.000 1.385 211 M HN -0.257 nan 8.290 nan 0.000 0.417 212 I N 2.409 122.778 120.570 -0.335 0.000 2.347 212 I HA 0.074 4.244 4.170 0.000 0.000 0.294 212 I C -0.060 175.951 176.117 -0.177 0.000 1.090 212 I CA 0.378 61.564 61.300 -0.190 0.000 1.314 212 I CB -0.169 37.712 38.000 -0.197 0.000 1.423 212 I HN 0.249 nan 8.210 nan 0.000 0.503 213 E N 8.816 128.963 120.200 -0.088 0.000 2.035 213 E HA 0.281 4.631 4.350 0.000 0.000 0.271 213 E C -1.682 174.850 176.600 -0.113 0.000 0.953 213 E CA -1.763 54.602 56.400 -0.058 0.000 0.777 213 E CB 1.489 31.226 29.700 0.062 0.000 1.104 213 E HN 0.299 nan 8.360 nan 0.000 0.408 214 P HA -0.227 nan 4.420 nan 0.000 0.217 214 P C 0.947 178.159 177.300 -0.146 0.000 1.151 214 P CA 1.029 64.064 63.100 -0.107 0.000 0.849 214 P CB 0.340 32.004 31.700 -0.061 0.000 0.787 215 E N 0.024 120.153 120.200 -0.118 0.000 2.085 215 E HA -0.180 4.171 4.350 0.000 0.000 0.194 215 E C 1.932 178.418 176.600 -0.191 0.000 0.994 215 E CA 1.711 58.038 56.400 -0.122 0.000 0.801 215 E CB -1.113 28.543 29.700 -0.073 0.000 0.743 215 E HN 0.121 nan 8.360 nan 0.000 0.453 216 A N 0.104 122.787 122.820 -0.228 0.000 1.930 216 A HA -0.127 4.193 4.320 0.000 0.000 0.217 216 A C 2.081 179.269 177.584 -0.660 0.000 1.175 216 A CA 1.749 53.575 52.037 -0.352 0.000 0.627 216 A CB -0.419 18.416 19.000 -0.275 0.000 0.815 216 A HN 0.257 nan 8.150 nan 0.000 0.443 217 M N -0.659 118.505 119.600 -0.727 0.000 2.077 217 M HA -0.056 4.425 4.480 0.000 0.000 0.261 217 M C 2.303 178.105 176.300 -0.830 0.000 1.070 217 M CA 1.464 56.155 55.300 -1.015 0.000 1.125 217 M CB -1.477 30.664 32.600 -0.766 0.000 1.339 217 M HN 0.416 nan 8.290 nan 0.000 0.409 218 M N 0.101 119.448 119.600 -0.421 0.000 2.106 218 M HA -0.224 4.256 4.480 0.000 0.000 0.259 218 M C 2.460 178.623 176.300 -0.228 0.000 1.068 218 M CA 2.457 57.626 55.300 -0.219 0.000 1.100 218 M CB -0.999 31.529 32.600 -0.121 0.000 1.351 218 M HN 0.502 nan 8.290 nan 0.000 0.404 219 E N 0.646 120.683 120.200 -0.271 0.000 2.106 219 E HA -0.140 4.210 4.350 0.000 0.000 0.192 219 E C 1.705 178.157 176.600 -0.246 0.000 0.984 219 E CA 1.371 57.641 56.400 -0.215 0.000 0.806 219 E CB -0.781 28.813 29.700 -0.176 0.000 0.750 219 E HN 0.421 nan 8.360 nan 0.000 0.458 220 I N -0.125 120.219 120.570 -0.376 0.000 2.202 220 I HA -0.131 4.039 4.170 0.000 0.000 0.242 220 I C 2.373 178.379 176.117 -0.185 0.000 1.091 220 I CA 1.323 62.441 61.300 -0.303 0.000 1.368 220 I CB -0.991 36.709 38.000 -0.501 0.000 1.058 220 I HN 0.259 nan 8.210 nan 0.000 0.410 221 F N 1.212 121.065 119.950 -0.162 0.000 2.259 221 F HA 0.016 4.543 4.527 0.000 0.000 0.298 221 F C 2.618 178.318 175.800 -0.168 0.000 1.088 221 F CA 0.556 58.475 58.000 -0.135 0.000 1.358 221 F CB -1.569 37.366 39.000 -0.109 0.000 1.040 221 F HN 0.009 nan 8.300 nan 0.000 0.505 222 A N 0.726 123.537 122.820 -0.016 0.000 1.917 222 A HA -0.218 4.102 4.320 0.000 0.000 0.219 222 A C 2.520 180.001 177.584 -0.172 0.000 1.182 222 A CA 2.775 54.763 52.037 -0.083 0.000 0.633 222 A CB -1.109 17.832 19.000 -0.098 0.000 0.819 222 A HN 0.333 nan 8.150 nan 0.000 0.448 223 R N -1.226 119.085 120.500 -0.314 0.000 2.140 223 R HA 0.068 4.408 4.340 0.000 0.000 0.213 223 R C 0.692 176.494 176.300 -0.830 0.000 1.059 223 R CA 1.221 56.967 56.100 -0.591 0.000 1.000 223 R CB -0.584 29.264 30.300 -0.755 0.000 0.910 223 R HN 0.764 nan 8.270 nan 0.000 0.455 224 H N -0.520 118.389 119.070 -0.268 0.000 2.448 224 H HA 0.261 4.817 4.556 0.000 0.000 0.237 224 H C -2.245 172.897 175.328 -0.310 0.000 1.391 224 H CA -2.440 53.298 56.048 -0.517 0.000 1.477 224 H CB 1.677 30.593 29.762 -1.410 0.000 1.520 224 H HN 0.142 nan 8.280 nan 0.000 0.502 225 P HA -0.179 nan 4.420 nan 0.000 0.218 225 P C 1.827 179.150 177.300 0.039 0.000 1.148 225 P CA 1.501 64.598 63.100 -0.004 0.000 0.822 225 P CB 0.322 32.013 31.700 -0.015 0.000 0.784 226 S N -1.857 113.928 115.700 0.142 0.000 2.474 226 S HA -0.131 4.340 4.470 0.000 0.000 0.235 226 S C 1.678 176.590 174.600 0.519 0.000 0.997 226 S CA 0.700 59.098 58.200 0.331 0.000 0.949 226 S CB -1.492 61.923 63.200 0.358 0.000 0.766 226 S HN -0.076 nan 8.310 nan 0.000 0.517 227 F N 2.717 122.834 119.950 0.278 0.000 2.408 227 F HA 0.012 4.539 4.527 0.000 0.000 0.300 227 F C 2.598 178.598 175.800 0.335 0.000 1.090 227 F CA -0.051 58.195 58.000 0.409 0.000 1.427 227 F CB -1.443 37.937 39.000 0.633 0.000 1.070 227 F HN 0.304 nan 8.300 nan 0.000 0.549 228 V N -1.575 118.332 119.914 -0.012 0.000 2.568 228 V HA -0.270 3.850 4.120 0.000 0.000 0.253 228 V C 2.295 178.316 176.094 -0.122 0.000 1.072 228 V CA 1.979 64.003 62.300 -0.461 0.000 1.084 228 V CB -1.012 30.320 31.823 -0.817 0.000 0.676 228 V HN 0.338 nan 8.190 nan 0.000 0.469 229 H N 0.700 119.817 119.070 0.077 0.000 2.489 229 H HA -0.007 4.549 4.556 0.000 0.000 0.293 229 H C 2.437 177.775 175.328 0.017 0.000 1.066 229 H CA 1.636 57.708 56.048 0.040 0.000 1.305 229 H CB -0.154 29.633 29.762 0.041 0.000 1.386 229 H HN 0.556 nan 8.280 nan 0.000 0.551 230 S N -0.032 115.723 115.700 0.092 0.000 2.562 230 S HA 0.041 4.511 4.470 0.000 0.000 0.221 230 S C 0.080 174.391 174.600 -0.482 0.000 0.975 230 S CA 0.175 58.224 58.200 -0.252 0.000 0.918 230 S CB -0.007 62.914 63.200 -0.464 0.000 0.772 230 S HN 0.161 nan 8.310 nan 0.000 0.531 231 F N 2.418 122.489 119.950 0.202 0.000 2.531 231 F HA 0.378 4.905 4.527 0.000 0.000 0.333 231 F C -2.276 173.658 175.800 0.224 0.000 1.292 231 F CA -2.318 55.868 58.000 0.309 0.000 1.184 231 F CB 0.635 39.879 39.000 0.405 0.000 1.426 231 F HN -0.023 nan 8.300 nan 0.000 0.559 232 P HA 0.368 nan 4.420 nan 0.000 0.279 232 P C -2.640 174.823 177.300 0.271 0.000 1.276 232 P CA -1.558 61.637 63.100 0.158 0.000 0.801 232 P CB 0.446 32.188 31.700 0.069 0.000 1.127 233 P HA 0.258 nan 4.420 nan 0.000 0.274 233 P C -0.303 177.197 177.300 0.334 0.000 1.246 233 P CA -0.091 63.130 63.100 0.203 0.000 0.795 233 P CB 0.380 32.141 31.700 0.101 0.000 1.006 234 M N 2.432 122.186 119.600 0.256 0.000 2.105 234 M HA 0.176 4.656 4.480 0.000 0.000 0.350 234 M C -1.522 174.869 176.300 0.153 0.000 1.308 234 M CA -1.750 53.678 55.300 0.214 0.000 1.108 234 M CB 1.182 33.891 32.600 0.182 0.000 1.622 234 M HN 0.213 nan 8.290 nan 0.000 0.468 235 P HA -0.163 nan 4.420 nan 0.000 0.216 235 P C 1.161 178.483 177.300 0.037 0.000 1.150 235 P CA 1.173 64.306 63.100 0.054 0.000 0.837 235 P CB -0.072 31.549 31.700 -0.132 0.000 0.786 236 V N -4.258 115.669 119.914 0.022 0.000 3.649 236 V HA 0.149 4.269 4.120 0.000 0.000 0.275 236 V C 0.925 177.038 176.094 0.031 0.000 1.281 236 V CA 0.476 62.787 62.300 0.019 0.000 1.143 236 V CB -0.727 31.099 31.823 0.005 0.000 0.892 236 V HN 0.020 nan 8.190 nan 0.000 0.441 237 Q N 1.193 121.021 119.800 0.045 0.000 3.605 237 Q HA 0.339 4.679 4.340 0.000 0.000 0.222 237 Q C -2.308 173.713 176.000 0.036 0.000 0.915 237 Q CA -1.320 54.506 55.803 0.037 0.000 0.731 237 Q CB 2.251 31.011 28.738 0.037 0.000 1.423 237 Q HN 0.369 nan 8.270 nan 0.000 0.446 238 P HA -0.044 nan 4.420 nan 0.000 0.230 238 P C -0.703 176.596 177.300 -0.001 0.000 1.158 238 P CA 0.670 63.795 63.100 0.042 0.000 0.769 238 P CB 0.226 31.956 31.700 0.050 0.000 0.807 239 N N -0.393 118.296 118.700 -0.017 0.000 2.314 239 N HA 0.505 5.245 4.740 0.000 0.000 0.294 239 N C 0.291 175.755 175.510 -0.077 0.000 1.029 239 N CA -0.115 52.907 53.050 -0.047 0.000 0.845 239 N CB 1.871 40.347 38.487 -0.019 0.000 1.321 239 N HN -0.015 nan 8.380 nan 0.000 0.481 240 G N 0.676 109.373 108.800 -0.172 0.000 2.584 240 G HA2 -0.232 3.728 3.960 0.000 0.000 0.229 240 G HA3 -0.232 3.728 3.960 0.000 0.000 0.229 240 G C -1.188 173.469 174.900 -0.405 0.000 1.320 240 G CA -0.582 44.403 45.100 -0.192 0.000 0.891 240 G HN 0.398 nan 8.290 nan 0.000 0.573 241 F N 0.510 120.457 119.950 -0.006 0.000 2.561 241 F HA 0.721 5.248 4.527 0.000 0.000 0.321 241 F C 1.081 176.881 175.800 0.000 0.000 1.065 241 F CA -0.439 57.550 58.000 -0.018 0.000 0.934 241 F CB 1.911 40.888 39.000 -0.039 0.000 1.215 241 F HN 0.794 nan 8.300 nan 0.000 0.471 242 M N 0.657 120.369 119.600 0.188 0.000 2.227 242 M HA 0.597 5.077 4.480 0.000 0.000 0.316 242 M C -0.164 176.205 176.300 0.116 0.000 1.144 242 M CA -0.349 55.027 55.300 0.127 0.000 1.121 242 M CB 1.215 33.882 32.600 0.111 0.000 1.440 242 M HN 0.680 nan 8.290 nan 0.000 0.473 243 T N -0.878 113.721 114.554 0.075 0.000 2.944 243 T HA 0.665 5.016 4.350 0.000 0.000 0.284 243 T C 0.970 175.686 174.700 0.027 0.000 1.010 243 T CA -0.459 61.666 62.100 0.041 0.000 1.025 243 T CB 1.503 70.388 68.868 0.028 0.000 1.079 243 T HN 0.791 nan 8.240 nan 0.000 0.516 244 A N 1.018 123.832 122.820 -0.009 0.000 1.940 244 A HA -0.081 4.239 4.320 0.000 0.000 0.219 244 A C 1.945 179.514 177.584 -0.025 0.000 1.176 244 A CA 1.717 53.730 52.037 -0.040 0.000 0.631 244 A CB -1.046 17.898 19.000 -0.093 0.000 0.814 244 A HN 0.894 nan 8.150 nan 0.000 0.446 245 D N -0.363 120.032 120.400 -0.008 0.000 2.178 245 D HA -0.109 4.531 4.640 0.000 0.000 0.201 245 D C 1.886 178.215 176.300 0.048 0.000 0.980 245 D CA 1.232 55.241 54.000 0.015 0.000 0.842 245 D CB -0.303 40.504 40.800 0.012 0.000 0.948 245 D HN 0.659 nan 8.370 nan 0.000 0.472 246 E N 0.042 120.272 120.200 0.051 0.000 2.106 246 E HA -0.093 4.257 4.350 0.000 0.000 0.192 246 E C 2.234 178.888 176.600 0.091 0.000 0.984 246 E CA 0.443 56.881 56.400 0.063 0.000 0.806 246 E CB 0.224 29.959 29.700 0.060 0.000 0.750 246 E HN 0.085 nan 8.360 nan 0.000 0.458 247 V N 1.397 121.379 119.914 0.114 0.000 2.407 247 V HA -0.269 3.851 4.120 0.000 0.000 0.248 247 V C 2.327 178.571 176.094 0.250 0.000 1.055 247 V CA 1.784 64.190 62.300 0.177 0.000 1.049 247 V CB -0.708 31.237 31.823 0.202 0.000 0.662 247 V HN 0.303 nan 8.190 nan 0.000 0.455 248 A N -0.267 122.711 122.820 0.264 0.000 2.019 248 A HA -0.233 4.087 4.320 0.000 0.000 0.219 248 A C 1.964 179.652 177.584 0.173 0.000 1.164 248 A CA 1.745 53.974 52.037 0.321 0.000 0.644 248 A CB -0.551 18.597 19.000 0.246 0.000 0.805 248 A HN 0.529 nan 8.150 nan 0.000 0.449 249 D N -0.105 120.371 120.400 0.126 0.000 2.133 249 D HA -0.129 4.511 4.640 0.000 0.000 0.195 249 D C 2.018 178.397 176.300 0.131 0.000 0.997 249 D CA 1.603 55.665 54.000 0.103 0.000 0.840 249 D CB -0.281 40.558 40.800 0.066 0.000 0.947 249 D HN 0.279 nan 8.370 nan 0.000 0.452 250 V N 0.454 120.444 119.914 0.128 0.000 2.379 250 V HA -0.152 3.968 4.120 0.000 0.000 0.245 250 V C 2.659 178.847 176.094 0.157 0.000 1.044 250 V CA 0.784 63.181 62.300 0.162 0.000 1.036 250 V CB -0.349 31.550 31.823 0.127 0.000 0.664 250 V HN 0.039 nan 8.190 nan 0.000 0.453 251 V N 0.554 120.493 119.914 0.042 0.000 2.343 251 V HA -0.244 3.876 4.120 0.000 0.000 0.247 251 V C 2.734 178.822 176.094 -0.009 0.000 1.051 251 V CA 1.994 64.245 62.300 -0.082 0.000 1.036 251 V CB -1.086 30.483 31.823 -0.423 0.000 0.654 251 V HN 0.548 nan 8.190 nan 0.000 0.451 252 A N -0.996 121.860 122.820 0.061 0.000 1.902 252 A HA -0.279 4.041 4.320 0.000 0.000 0.217 252 A C 1.956 179.605 177.584 0.109 0.000 1.181 252 A CA 1.968 54.050 52.037 0.074 0.000 0.623 252 A CB -0.869 18.189 19.000 0.097 0.000 0.818 252 A HN 0.723 nan 8.150 nan 0.000 0.443 253 W N 0.629 121.922 121.300 -0.011 0.000 2.379 253 W HA -0.108 4.552 4.660 0.000 0.000 0.307 253 W C 1.761 178.271 176.519 -0.014 0.000 1.200 253 W CA 1.757 59.097 57.345 -0.008 0.000 1.297 253 W CB -0.370 29.088 29.460 -0.002 0.000 1.140 253 W HN 0.242 nan 8.180 nan 0.000 0.507 254 L N 0.471 121.640 121.223 -0.090 0.000 2.131 254 L HA -0.167 4.173 4.340 0.000 0.000 0.210 254 L C 2.622 179.350 176.870 -0.237 0.000 1.092 254 L CA 1.277 55.960 54.840 -0.261 0.000 0.759 254 L CB -1.281 40.729 42.059 -0.082 0.000 0.903 254 L HN 0.084 nan 8.230 nan 0.000 0.435 255 A N -0.131 122.602 122.820 -0.145 0.000 2.015 255 A HA 0.093 4.413 4.320 0.000 0.000 0.219 255 A C 1.401 178.905 177.584 -0.133 0.000 1.163 255 A CA 1.245 53.214 52.037 -0.114 0.000 0.646 255 A CB -0.706 18.254 19.000 -0.067 0.000 0.806 255 A HN 0.389 nan 8.150 nan 0.000 0.448 256 G N -1.838 106.858 108.800 -0.174 0.000 2.552 256 G HA2 0.417 4.377 3.960 0.000 0.000 0.318 256 G HA3 0.417 4.377 3.960 0.000 0.000 0.318 256 G C -0.347 174.419 174.900 -0.223 0.000 1.240 256 G CA -0.043 44.965 45.100 -0.154 0.000 1.002 256 G HN 0.037 nan 8.290 nan 0.000 0.493 257 D N -0.161 120.152 120.400 -0.145 0.000 2.312 257 D HA -0.026 4.614 4.640 0.000 0.000 0.211 257 D C 2.415 178.627 176.300 -0.148 0.000 0.964 257 D CA 0.996 54.918 54.000 -0.131 0.000 0.877 257 D CB -0.186 40.574 40.800 -0.066 0.000 0.924 257 D HN 0.440 nan 8.370 nan 0.000 0.515 258 G N 0.707 109.412 108.800 -0.158 0.000 2.470 258 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 258 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 258 G C 1.325 176.083 174.900 -0.237 0.000 1.121 258 G CA 1.031 46.111 45.100 -0.035 0.000 0.766 258 G HN 0.392 nan 8.290 nan 0.000 0.553 259 S N -0.259 114.985 115.700 -0.760 0.000 2.574 259 S HA 0.354 4.825 4.470 0.000 0.000 0.242 259 S C 1.978 176.337 174.600 -0.402 0.000 0.982 259 S CA 0.539 58.180 58.200 -0.931 0.000 0.977 259 S CB 0.650 62.884 63.200 -1.611 0.000 0.814 259 S HN 0.274 nan 8.310 nan 0.000 0.464 260 G N 2.484 111.145 108.800 -0.232 0.000 2.501 260 G HA2 -0.195 3.766 3.960 0.000 0.000 0.220 260 G HA3 -0.195 3.766 3.960 0.000 0.000 0.220 260 G C 1.384 176.234 174.900 -0.085 0.000 1.114 260 G CA 1.351 46.371 45.100 -0.134 0.000 0.757 260 G HN 0.733 nan 8.290 nan 0.000 0.559 261 T N -2.014 112.503 114.554 -0.062 0.000 3.100 261 T HA 0.385 4.735 4.350 0.000 0.000 0.253 261 T C 0.517 175.206 174.700 -0.017 0.000 1.118 261 T CA -0.214 61.875 62.100 -0.018 0.000 1.058 261 T CB 0.122 69.003 68.868 0.023 0.000 0.953 261 T HN -0.071 nan 8.240 nan 0.000 0.515 262 L N 1.770 122.960 121.223 -0.056 0.000 2.272 262 L HA 0.682 5.022 4.340 0.000 0.000 0.289 262 L C 0.055 176.897 176.870 -0.047 0.000 1.032 262 L CA 0.094 54.913 54.840 -0.034 0.000 0.810 262 L CB 1.633 43.669 42.059 -0.039 0.000 1.205 262 L HN 0.138 nan 8.230 nan 0.000 0.422 263 T N 1.490 116.033 114.554 -0.018 0.000 2.923 263 T HA 0.550 4.900 4.350 0.000 0.000 0.311 263 T C 0.472 175.174 174.700 0.003 0.000 1.183 263 T CA 0.025 62.116 62.100 -0.014 0.000 1.020 263 T CB 1.319 70.178 68.868 -0.015 0.000 1.165 263 T HN 0.896 nan 8.240 nan 0.000 0.482 264 G N 2.559 111.364 108.800 0.009 0.000 2.153 264 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 264 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 264 G C 0.196 175.111 174.900 0.026 0.000 0.994 264 G CA 0.714 45.825 45.100 0.017 0.000 0.698 264 G HN 1.387 nan 8.290 nan 0.000 0.521 265 T N -2.441 112.133 114.554 0.034 0.000 2.907 265 T HA 0.666 5.016 4.350 0.000 0.000 0.284 265 T C -0.227 174.522 174.700 0.082 0.000 1.004 265 T CA -0.515 61.615 62.100 0.050 0.000 1.063 265 T CB 2.234 71.140 68.868 0.063 0.000 0.992 265 T HN 0.106 nan 8.240 nan 0.000 0.483 266 Q N 2.095 121.938 119.800 0.072 0.000 2.400 266 Q HA 0.455 4.795 4.340 0.000 0.000 0.255 266 Q C -0.722 175.347 176.000 0.115 0.000 1.008 266 Q CA -0.461 55.413 55.803 0.119 0.000 0.841 266 Q CB 0.807 29.478 28.738 -0.112 0.000 1.220 266 Q HN 0.600 nan 8.270 nan 0.000 0.474 267 I N 5.263 125.978 120.570 0.241 0.000 2.297 267 I HA 0.318 4.488 4.170 0.000 0.000 0.291 267 I C -2.266 173.981 176.117 0.217 0.000 1.033 267 I CA -2.928 58.479 61.300 0.178 0.000 1.253 267 I CB 0.798 38.898 38.000 0.167 0.000 1.396 267 I HN 0.301 nan 8.210 nan 0.000 0.476 268 P HA 0.148 nan 4.420 nan 0.000 0.276 268 P C -0.198 177.171 177.300 0.116 0.000 1.235 268 P CA -0.124 63.048 63.100 0.121 0.000 0.772 268 P CB 0.870 32.586 31.700 0.026 0.000 0.871 269 V N 3.940 123.943 119.914 0.148 0.000 2.225 269 V HA 0.198 4.318 4.120 0.000 0.000 0.264 269 V C 0.258 176.451 176.094 0.164 0.000 1.067 269 V CA 0.011 62.391 62.300 0.133 0.000 0.903 269 V CB 0.350 32.253 31.823 0.134 0.000 1.136 269 V HN 0.667 nan 8.190 nan 0.000 0.456 270 D N 0.952 121.436 120.400 0.140 0.000 2.497 270 D HA 0.035 4.675 4.640 0.000 0.000 0.256 270 D C 0.597 176.987 176.300 0.151 0.000 1.273 270 D CA -0.423 53.692 54.000 0.192 0.000 0.812 270 D CB 0.013 40.879 40.800 0.111 0.000 1.190 270 D HN 0.278 nan 8.370 nan 0.000 0.524 271 K N 0.575 121.030 120.400 0.092 0.000 3.016 271 K HA -0.153 4.168 4.320 0.000 0.000 0.262 271 K C 0.976 177.588 176.600 0.020 0.000 1.043 271 K CA 0.726 57.047 56.287 0.057 0.000 0.761 271 K CB -1.731 30.815 32.500 0.077 0.000 1.230 271 K HN 0.585 nan 8.250 nan 0.000 0.485 272 G N -1.971 106.820 108.800 -0.016 0.000 2.176 272 G HA2 -0.326 3.634 3.960 0.000 0.000 0.232 272 G HA3 -0.326 3.634 3.960 0.000 0.000 0.232 272 G C 0.919 175.732 174.900 -0.146 0.000 0.986 272 G CA 0.554 45.596 45.100 -0.096 0.000 0.643 272 G HN 0.630 nan 8.290 nan 0.000 0.522 273 A N 0.266 123.040 122.820 -0.077 0.000 1.940 273 A HA 0.217 4.537 4.320 0.000 0.000 0.219 273 A C 2.331 179.819 177.584 -0.160 0.000 1.176 273 A CA 1.839 53.815 52.037 -0.102 0.000 0.631 273 A CB -0.369 18.453 19.000 -0.297 0.000 0.814 273 A HN 0.908 nan 8.150 nan 0.000 0.446 274 L N -0.794 120.318 121.223 -0.184 0.000 2.450 274 L HA -0.138 4.202 4.340 0.000 0.000 0.224 274 L C 2.059 178.861 176.870 -0.112 0.000 1.149 274 L CA 0.712 55.464 54.840 -0.146 0.000 0.816 274 L CB -0.229 41.755 42.059 -0.124 0.000 0.932 274 L HN 0.251 nan 8.230 nan 0.000 0.449 275 K N -0.754 119.549 120.400 -0.161 0.000 2.228 275 K HA -0.027 4.293 4.320 0.000 0.000 0.202 275 K C 0.611 177.132 176.600 -0.132 0.000 1.051 275 K CA 0.562 56.744 56.287 -0.176 0.000 0.960 275 K CB -0.185 32.162 32.500 -0.256 0.000 0.743 275 K HN 0.091 nan 8.250 nan 0.000 0.458 276 Y N 0.000 120.272 120.300 -0.047 0.000 2.660 276 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 276 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 276 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758