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 1vk4_1_A DATA FIRST_RESID -6 DATA SEQUENCE IHHHHHHXIT FIGHVSKDVN VVDGKREIAY GGGVVXGAIT SSLLGVKTKV DATA SEQUENCE ITKCTREDVS KFSFLRDNGV EVVFLKSPRT TSIENRYXXX XXTRESFLIS DATA SEQUENCE AADPFTESDL AFIEGEAVHI NPLWYGEFPE DLIPVLRRKV XFLSADAQGF DATA SEQUENCE VRVPENEKLV YRDWEXKEKY LKYLDLFKVD SREAETLTGT NDLRESCRII DATA SEQUENCE RSFGAKIILA THASGVIVFD GNFYEASFRS WSLEGRTGRG DTCTAAFLVG DATA SEQUENCE FVFKKXSIEK ATKFAAAVTS VKXRHPGPLR REDLEAIS 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 -6 I HA 0.000 nan 4.170 nan 0.000 0.288 -6 I C 0.000 175.953 176.117 -0.273 0.000 1.063 -6 I CA 0.000 61.107 61.300 -0.321 0.000 1.566 -6 I CB 0.000 37.783 38.000 -0.362 0.000 1.214 -5 H N 1.680 120.750 119.070 -0.001 0.000 2.505 -5 H HA 0.410 4.965 4.556 -0.001 0.000 0.355 -5 H C -0.368 175.092 175.328 0.220 0.000 1.179 -5 H CA 0.734 56.790 56.048 0.014 0.000 1.343 -5 H CB 0.414 30.108 29.762 -0.112 0.000 1.501 -5 H HN 0.337 nan 8.280 nan 0.000 0.569 -4 H N 0.109 119.419 119.070 0.400 0.000 2.770 -4 H HA -0.164 4.391 4.556 -0.001 0.000 0.309 -4 H C 0.083 175.615 175.328 0.340 0.000 1.206 -4 H CA 0.410 56.644 56.048 0.309 0.000 1.147 -4 H CB -1.095 28.789 29.762 0.204 0.000 1.422 -4 H HN 0.602 nan 8.280 nan 0.000 0.420 -3 H N -1.387 117.866 119.070 0.305 0.000 2.755 -3 H HA 0.207 4.762 4.556 -0.001 0.000 0.273 -3 H C -0.048 175.262 175.328 -0.030 0.000 1.055 -3 H CA 0.191 56.322 56.048 0.140 0.000 1.191 -3 H CB 0.617 30.438 29.762 0.099 0.000 1.536 -3 H HN 0.442 nan 8.280 nan 0.000 0.529 -2 H N -0.886 118.346 119.070 0.269 0.000 2.791 -2 H HA 0.148 4.704 4.556 -0.001 0.000 0.272 -2 H C 0.534 176.024 175.328 0.269 0.000 1.188 -2 H CA -0.298 55.889 56.048 0.231 0.000 1.436 -2 H CB 0.434 30.302 29.762 0.176 0.000 1.467 -2 H HN 0.185 nan 8.280 nan 0.000 0.500 -1 H N 0.676 119.877 119.070 0.218 0.000 2.423 -1 H HA -0.048 4.508 4.556 -0.001 0.000 0.297 -1 H C 0.855 176.342 175.328 0.266 0.000 1.075 -1 H CA 1.187 57.356 56.048 0.203 0.000 1.342 -1 H CB 0.269 30.111 29.762 0.132 0.000 1.395 -1 H HN 0.591 nan 8.280 nan 0.000 0.530 3 T N 6.754 121.290 114.554 -0.030 0.000 2.807 3 T HA 0.597 4.946 4.350 -0.001 0.000 0.279 3 T C -0.925 173.719 174.700 -0.093 0.000 0.993 3 T CA -0.119 61.992 62.100 0.018 0.000 0.970 3 T CB 0.699 69.590 68.868 0.037 0.000 0.950 3 T HN 0.237 nan 8.240 nan 0.000 0.441 4 F N 2.634 122.591 119.950 0.011 0.000 2.421 4 F HA 0.587 5.113 4.527 -0.001 0.000 0.337 4 F C 0.400 176.150 175.800 -0.083 0.000 1.105 4 F CA -1.145 56.856 58.000 0.002 0.000 1.049 4 F CB 0.921 39.937 39.000 0.027 0.000 1.139 4 F HN 0.309 nan 8.300 nan 0.000 0.479 5 I N 2.575 123.128 120.570 -0.029 0.000 2.389 5 I HA 0.772 4.942 4.170 -0.001 0.000 0.288 5 I C 0.073 176.035 176.117 -0.257 0.000 0.999 5 I CA -0.441 60.709 61.300 -0.250 0.000 1.129 5 I CB 1.534 39.261 38.000 -0.455 0.000 1.288 5 I HN 0.713 nan 8.210 nan 0.000 0.444 6 G N 3.591 112.351 108.800 -0.066 0.000 2.377 6 G HA2 0.234 4.194 3.960 -0.001 0.000 0.297 6 G HA3 0.234 4.194 3.960 -0.001 0.000 0.297 6 G C -1.563 173.579 174.900 0.403 0.000 1.547 6 G CA -0.811 44.381 45.100 0.153 0.000 0.833 6 G HN 0.630 nan 8.290 nan 0.000 0.583 7 H N -0.282 118.948 119.070 0.266 0.000 2.803 7 H HA 0.347 4.903 4.556 -0.001 0.000 0.330 7 H C 1.235 176.588 175.328 0.042 0.000 1.057 7 H CA -0.207 55.922 56.048 0.134 0.000 1.458 7 H CB 1.509 31.362 29.762 0.151 0.000 1.470 7 H HN 0.546 nan 8.280 nan 0.000 0.560 8 V N 1.554 121.482 119.914 0.022 0.000 3.133 8 V HA 0.361 4.480 4.120 -0.001 0.000 0.305 8 V C 0.473 176.547 176.094 -0.034 0.000 1.084 8 V CA -0.524 61.672 62.300 -0.174 0.000 1.089 8 V CB 1.663 32.989 31.823 -0.829 0.000 1.073 8 V HN 0.632 nan 8.190 nan 0.000 0.477 9 S N 0.676 116.453 115.700 0.129 0.000 2.546 9 S HA 0.435 4.904 4.470 -0.001 0.000 0.274 9 S C -0.778 174.041 174.600 0.365 0.000 1.121 9 S CA -0.911 57.433 58.200 0.239 0.000 0.887 9 S CB 1.593 64.894 63.200 0.169 0.000 1.094 9 S HN 1.112 nan 8.310 nan 0.000 0.474 10 K N 3.139 123.681 120.400 0.237 0.000 2.250 10 K HA 0.240 4.560 4.320 -0.001 0.000 0.280 10 K C -1.123 175.427 176.600 -0.084 0.000 1.098 10 K CA -0.353 55.900 56.287 -0.056 0.000 0.916 10 K CB 0.099 32.579 32.500 -0.032 0.000 1.209 10 K HN 0.504 nan 8.250 nan 0.000 0.461 11 D N 3.407 123.731 120.400 -0.126 0.000 2.225 11 D HA 0.178 4.817 4.640 -0.001 0.000 0.248 11 D C -0.646 175.588 176.300 -0.110 0.000 1.096 11 D CA -0.335 53.623 54.000 -0.071 0.000 0.863 11 D CB 1.950 42.731 40.800 -0.032 0.000 1.156 11 D HN 0.181 nan 8.370 nan 0.000 0.450 12 V N 3.600 123.476 119.914 -0.063 0.000 2.350 12 V HA 0.245 4.364 4.120 -0.001 0.000 0.285 12 V C 0.134 176.213 176.094 -0.026 0.000 1.014 12 V CA -0.959 61.305 62.300 -0.060 0.000 0.831 12 V CB 1.258 33.050 31.823 -0.051 0.000 1.000 12 V HN 0.362 nan 8.190 nan 0.000 0.433 13 N N 3.012 121.695 118.700 -0.028 0.000 2.426 13 N HA 0.439 5.179 4.740 -0.001 0.000 0.275 13 N C -0.710 174.795 175.510 -0.009 0.000 1.019 13 N CA -0.139 52.906 53.050 -0.008 0.000 0.941 13 N CB 2.642 41.124 38.487 -0.009 0.000 1.123 13 N HN 0.574 nan 8.380 nan 0.000 0.486 14 V N 1.315 121.230 119.914 0.002 0.000 2.376 14 V HA 0.685 4.805 4.120 -0.001 0.000 0.287 14 V C -0.544 175.553 176.094 0.006 0.000 1.015 14 V CA -0.607 61.691 62.300 -0.003 0.000 0.834 14 V CB 0.712 32.527 31.823 -0.012 0.000 1.001 14 V HN 0.414 nan 8.190 nan 0.000 0.428 15 V N 3.324 123.240 119.914 0.003 0.000 2.304 15 V HA 0.697 4.817 4.120 -0.001 0.000 0.278 15 V C 0.753 176.849 176.094 0.004 0.000 1.018 15 V CA 0.279 62.583 62.300 0.007 0.000 0.814 15 V CB 0.811 32.639 31.823 0.008 0.000 1.021 15 V HN 1.821 nan 8.190 nan 0.000 0.440 16 D N 2.537 122.940 120.400 0.005 0.000 2.811 16 D HA 0.251 4.890 4.640 -0.001 0.000 0.231 16 D C 2.117 178.415 176.300 -0.004 0.000 1.157 16 D CA 2.333 56.334 54.000 0.002 0.000 0.716 16 D CB -1.288 39.514 40.800 0.004 0.000 1.077 16 D HN 2.779 nan 8.370 nan 0.000 0.428 17 G N -2.934 105.862 108.800 -0.008 0.000 2.699 17 G HA2 0.443 4.403 3.960 -0.001 0.000 0.198 17 G HA3 0.443 4.403 3.960 -0.001 0.000 0.198 17 G C 0.841 175.732 174.900 -0.015 0.000 1.033 17 G CA 1.124 46.217 45.100 -0.013 0.000 0.728 17 G HN 2.011 nan 8.290 nan 0.000 0.484 18 K N 1.516 121.909 120.400 -0.012 0.000 2.258 18 K HA 0.785 5.105 4.320 -0.001 0.000 0.284 18 K C 0.309 176.899 176.600 -0.017 0.000 1.051 18 K CA -0.246 56.032 56.287 -0.014 0.000 0.923 18 K CB 0.280 32.773 32.500 -0.011 0.000 1.046 18 K HN 0.604 nan 8.250 nan 0.000 0.474 19 R N 1.452 121.939 120.500 -0.022 0.000 2.357 19 R HA 0.348 4.687 4.340 -0.001 0.000 0.296 19 R C -0.657 175.625 176.300 -0.030 0.000 1.052 19 R CA -0.469 55.614 56.100 -0.028 0.000 0.988 19 R CB 0.895 31.175 30.300 -0.033 0.000 1.025 19 R HN 0.791 nan 8.270 nan 0.000 0.469 20 E N 3.285 123.462 120.200 -0.037 0.000 2.265 20 E HA 0.271 4.620 4.350 -0.001 0.000 0.262 20 E C -1.350 175.207 176.600 -0.072 0.000 0.889 20 E CA -0.415 55.958 56.400 -0.044 0.000 0.789 20 E CB 0.963 30.643 29.700 -0.033 0.000 1.221 20 E HN 0.416 nan 8.360 nan 0.000 0.414 21 I N 3.080 123.592 120.570 -0.096 0.000 2.331 21 I HA 0.683 4.852 4.170 -0.001 0.000 0.292 21 I C -0.102 175.879 176.117 -0.227 0.000 0.998 21 I CA -0.664 60.525 61.300 -0.185 0.000 1.267 21 I CB 1.621 39.503 38.000 -0.197 0.000 1.386 21 I HN 0.571 nan 8.210 nan 0.000 0.476 22 A N 5.283 127.921 122.820 -0.304 0.000 2.386 22 A HA 0.633 4.953 4.320 -0.001 0.000 0.311 22 A C -0.944 176.418 177.584 -0.370 0.000 1.068 22 A CA -0.405 51.490 52.037 -0.237 0.000 0.743 22 A CB 0.699 19.639 19.000 -0.100 0.000 1.258 22 A HN 0.686 nan 8.150 nan 0.000 0.429 23 Y N 1.035 121.325 120.300 -0.016 0.000 2.555 23 Y HA 0.313 4.862 4.550 -0.001 0.000 0.259 23 Y C 1.732 177.756 175.900 0.207 0.000 1.179 23 Y CA 0.510 58.648 58.100 0.063 0.000 1.230 23 Y CB 0.973 39.291 38.460 -0.236 0.000 1.146 23 Y HN 0.743 nan 8.280 nan 0.000 0.526 24 G N -0.597 108.316 108.800 0.187 0.000 3.453 24 G HA2 0.361 4.321 3.960 -0.001 0.000 0.263 24 G HA3 0.361 4.321 3.960 -0.001 0.000 0.263 24 G C 0.656 175.624 174.900 0.113 0.000 1.060 24 G CA 0.217 45.406 45.100 0.149 0.000 0.793 24 G HN 0.377 nan 8.290 nan 0.000 0.532 25 G N -1.183 107.682 108.800 0.108 0.000 2.568 25 G HA2 0.619 4.579 3.960 -0.001 0.000 0.293 25 G HA3 0.619 4.579 3.960 -0.001 0.000 0.293 25 G C 0.852 175.793 174.900 0.069 0.000 1.347 25 G CA -0.018 45.123 45.100 0.069 0.000 1.039 25 G HN 1.181 nan 8.290 nan 0.000 0.523 26 G N -1.496 107.335 108.800 0.050 0.000 2.550 26 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.277 26 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.277 26 G C 1.500 176.407 174.900 0.012 0.000 1.190 26 G CA 1.972 47.102 45.100 0.050 0.000 0.971 26 G HN 1.963 nan 8.290 nan 0.000 0.559 27 V N -0.926 118.992 119.914 0.007 0.000 2.439 27 V HA -0.024 4.095 4.120 -0.001 0.000 0.253 27 V C 2.176 178.152 176.094 -0.198 0.000 1.074 27 V CA 2.359 64.603 62.300 -0.092 0.000 1.076 27 V CB -1.477 30.333 31.823 -0.021 0.000 0.664 27 V HN 1.226 nan 8.190 nan 0.000 0.461 31 A N 0.891 123.140 122.820 -0.952 0.000 1.933 31 A HA 0.220 4.540 4.320 -0.001 0.000 0.218 31 A C 2.302 179.734 177.584 -0.253 0.000 1.175 31 A CA 1.636 53.260 52.037 -0.689 0.000 0.628 31 A CB -0.479 18.213 19.000 -0.513 0.000 0.814 31 A HN 0.446 nan 8.150 nan 0.000 0.444 32 I N -0.400 120.064 120.570 -0.176 0.000 2.286 32 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 32 I C 2.558 178.640 176.117 -0.058 0.000 1.115 32 I CA 1.668 62.917 61.300 -0.085 0.000 1.392 32 I CB -0.559 37.440 38.000 -0.002 0.000 1.065 32 I HN 0.267 nan 8.210 nan 0.000 0.418 33 T N 0.314 114.832 114.554 -0.060 0.000 2.674 33 T HA -0.178 4.171 4.350 -0.001 0.000 0.265 33 T C 2.100 176.804 174.700 0.007 0.000 1.039 33 T CA 1.977 64.063 62.100 -0.023 0.000 1.150 33 T CB -0.376 68.480 68.868 -0.021 0.000 0.864 33 T HN 0.532 nan 8.240 nan 0.000 0.427 34 S N 1.159 116.876 115.700 0.028 0.000 2.382 34 S HA -0.089 4.380 4.470 -0.001 0.000 0.228 34 S C 2.307 176.902 174.600 -0.008 0.000 1.027 34 S CA 1.392 59.623 58.200 0.052 0.000 0.991 34 S CB -0.709 62.577 63.200 0.143 0.000 0.823 34 S HN 0.346 nan 8.310 nan 0.000 0.469 35 S N 1.504 117.189 115.700 -0.026 0.000 2.356 35 S HA 0.091 4.561 4.470 -0.001 0.000 0.223 35 S C 1.827 176.409 174.600 -0.031 0.000 1.032 35 S CA 1.183 59.356 58.200 -0.044 0.000 1.005 35 S CB -0.645 62.517 63.200 -0.062 0.000 0.867 35 S HN 0.571 nan 8.310 nan 0.000 0.449 36 L N 0.981 122.190 121.223 -0.024 0.000 2.141 36 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 36 L C 2.004 178.884 176.870 0.017 0.000 1.094 36 L CA 0.831 55.665 54.840 -0.010 0.000 0.763 36 L CB -0.388 41.666 42.059 -0.009 0.000 0.908 36 L HN 0.340 nan 8.230 nan 0.000 0.437 37 L N -0.350 120.895 121.223 0.036 0.000 2.622 37 L HA 0.008 4.348 4.340 -0.001 0.000 0.233 37 L C 1.382 178.289 176.870 0.063 0.000 1.156 37 L CA 0.700 55.592 54.840 0.088 0.000 0.866 37 L CB -0.487 41.663 42.059 0.152 0.000 0.980 37 L HN 0.534 nan 8.230 nan 0.000 0.448 38 G N -0.353 108.458 108.800 0.018 0.000 2.144 38 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 38 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 38 G C 0.009 174.895 174.900 -0.022 0.000 0.988 38 G CA -0.193 44.912 45.100 0.008 0.000 0.659 38 G HN 0.073 nan 8.290 nan 0.000 0.522 39 V N 1.362 121.220 119.914 -0.093 0.000 2.370 39 V HA 0.418 4.537 4.120 -0.001 0.000 0.279 39 V C 0.954 176.940 176.094 -0.180 0.000 1.029 39 V CA -0.801 61.358 62.300 -0.236 0.000 0.870 39 V CB 1.639 33.134 31.823 -0.546 0.000 0.984 39 V HN 0.405 nan 8.190 nan 0.000 0.451 40 K N 3.269 123.590 120.400 -0.132 0.000 2.472 40 K HA 0.150 4.469 4.320 -0.001 0.000 0.280 40 K C -0.237 176.300 176.600 -0.105 0.000 1.028 40 K CA 0.493 56.728 56.287 -0.086 0.000 1.045 40 K CB 0.237 32.716 32.500 -0.035 0.000 0.902 40 K HN 0.817 nan 8.250 nan 0.000 0.478 41 T N 4.526 119.049 114.554 -0.052 0.000 2.893 41 T HA 0.324 4.673 4.350 -0.001 0.000 0.293 41 T C -1.226 173.489 174.700 0.026 0.000 1.027 41 T CA -0.792 61.314 62.100 0.011 0.000 0.988 41 T CB 1.534 70.428 68.868 0.043 0.000 1.043 41 T HN 0.540 nan 8.240 nan 0.000 0.461 42 K N 1.907 122.351 120.400 0.074 0.000 2.371 42 K HA 0.766 5.086 4.320 -0.001 0.000 0.251 42 K C -1.635 175.022 176.600 0.095 0.000 0.934 42 K CA -0.678 55.639 56.287 0.050 0.000 0.798 42 K CB 1.656 34.180 32.500 0.041 0.000 1.204 42 K HN 0.361 nan 8.250 nan 0.000 0.427 43 V N 5.200 125.120 119.914 0.010 0.000 2.604 43 V HA 0.473 4.593 4.120 -0.001 0.000 0.305 43 V C -0.477 175.571 176.094 -0.077 0.000 1.043 43 V CA -0.810 61.489 62.300 -0.002 0.000 0.888 43 V CB 1.714 33.484 31.823 -0.087 0.000 0.995 43 V HN 0.683 nan 8.190 nan 0.000 0.429 44 I N 3.825 124.378 120.570 -0.029 0.000 2.355 44 I HA 0.572 4.741 4.170 -0.001 0.000 0.288 44 I C 0.096 176.272 176.117 0.100 0.000 0.999 44 I CA 0.123 61.411 61.300 -0.020 0.000 1.163 44 I CB 1.825 39.837 38.000 0.021 0.000 1.316 44 I HN 0.660 nan 8.210 nan 0.000 0.454 45 T N 5.734 120.343 114.554 0.091 0.000 2.778 45 T HA 0.566 4.915 4.350 -0.001 0.000 0.293 45 T C -1.380 173.405 174.700 0.143 0.000 1.144 45 T CA -0.704 61.528 62.100 0.220 0.000 1.010 45 T CB 1.832 70.702 68.868 0.002 0.000 1.325 45 T HN 0.483 nan 8.240 nan 0.000 0.515 46 K N 0.745 121.179 120.400 0.057 0.000 2.468 46 K HA 0.705 5.024 4.320 -0.001 0.000 0.252 46 K C -1.135 175.400 176.600 -0.108 0.000 0.932 46 K CA -0.793 55.451 56.287 -0.073 0.000 0.794 46 K CB 1.645 33.993 32.500 -0.254 0.000 1.241 46 K HN 0.942 nan 8.250 nan 0.000 0.428 47 C N -1.773 117.516 119.300 -0.019 0.000 3.284 47 C HA 0.537 4.996 4.460 -0.001 0.000 0.348 47 C C 0.307 175.298 174.990 0.001 0.000 1.448 47 C CA -0.953 58.057 59.018 -0.013 0.000 1.223 47 C CB 0.804 28.582 27.740 0.063 0.000 1.588 47 C HN 0.924 nan 8.230 nan 0.000 0.451 48 T N 0.052 114.613 114.554 0.012 0.000 2.860 48 T HA 0.344 4.694 4.350 -0.001 0.000 0.299 48 T C 1.124 175.807 174.700 -0.028 0.000 1.045 48 T CA -0.131 61.965 62.100 -0.007 0.000 1.071 48 T CB 0.530 69.397 68.868 -0.002 0.000 0.985 48 T HN 0.798 nan 8.240 nan 0.000 0.537 49 R N 0.874 121.351 120.500 -0.039 0.000 2.091 49 R HA -0.079 4.260 4.340 -0.001 0.000 0.238 49 R C 2.282 178.531 176.300 -0.085 0.000 1.136 49 R CA 1.463 57.524 56.100 -0.065 0.000 0.959 49 R CB -1.097 29.175 30.300 -0.045 0.000 0.856 49 R HN 0.767 nan 8.270 nan 0.000 0.437 50 E N 1.037 121.200 120.200 -0.061 0.000 2.097 50 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 50 E C 1.140 177.683 176.600 -0.096 0.000 1.000 50 E CA 1.397 57.755 56.400 -0.069 0.000 0.804 50 E CB -0.210 29.462 29.700 -0.046 0.000 0.740 50 E HN 0.224 nan 8.360 nan 0.000 0.454 51 D N -1.019 119.343 120.400 -0.064 0.000 2.355 51 D HA -0.030 4.610 4.640 -0.001 0.000 0.218 51 D C 1.766 178.012 176.300 -0.090 0.000 1.004 51 D CA 0.126 54.091 54.000 -0.058 0.000 0.880 51 D CB 0.185 41.067 40.800 0.138 0.000 0.911 51 D HN 0.041 nan 8.370 nan 0.000 0.528 52 V N 1.598 121.385 119.914 -0.213 0.000 2.282 52 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 52 V C 2.662 178.533 176.094 -0.372 0.000 1.057 52 V CA 2.253 64.232 62.300 -0.534 0.000 1.032 52 V CB -0.804 30.616 31.823 -0.672 0.000 0.645 52 V HN 0.314 nan 8.190 nan 0.000 0.447 53 S N -0.179 115.362 115.700 -0.266 0.000 2.419 53 S HA -0.237 4.233 4.470 -0.001 0.000 0.233 53 S C 1.837 176.280 174.600 -0.262 0.000 1.016 53 S CA 1.469 59.545 58.200 -0.206 0.000 0.974 53 S CB -0.493 62.605 63.200 -0.170 0.000 0.786 53 S HN 0.647 nan 8.310 nan 0.000 0.492 54 K N 0.160 120.295 120.400 -0.441 0.000 2.365 54 K HA 0.118 4.437 4.320 -0.001 0.000 0.199 54 K C -0.017 176.088 176.600 -0.825 0.000 1.045 54 K CA 0.777 56.582 56.287 -0.803 0.000 0.962 54 K CB -0.177 31.536 32.500 -1.312 0.000 0.759 54 K HN 0.493 nan 8.250 nan 0.000 0.469 55 F N 0.033 119.910 119.950 -0.122 0.000 2.837 55 F HA 0.103 4.630 4.527 -0.001 0.000 0.298 55 F C 1.499 177.410 175.800 0.185 0.000 1.161 55 F CA -0.443 57.619 58.000 0.103 0.000 1.353 55 F CB 0.159 39.318 39.000 0.265 0.000 0.951 55 F HN -0.074 nan 8.300 nan 0.000 0.508 56 S N -0.909 114.899 115.700 0.179 0.000 2.481 56 S HA -0.211 4.259 4.470 -0.001 0.000 0.231 56 S C 2.000 176.726 174.600 0.208 0.000 0.996 56 S CA 0.408 58.709 58.200 0.168 0.000 0.942 56 S CB -0.817 62.420 63.200 0.061 0.000 0.768 56 S HN 0.369 nan 8.310 nan 0.000 0.520 57 F N 2.593 122.595 119.950 0.086 0.000 2.091 57 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 57 F C 1.923 177.767 175.800 0.073 0.000 1.103 57 F CA 1.075 59.116 58.000 0.068 0.000 1.228 57 F CB -0.630 38.414 39.000 0.073 0.000 0.984 57 F HN 0.169 nan 8.300 nan 0.000 0.477 58 L N -0.278 121.015 121.223 0.116 0.000 1.963 58 L HA -0.329 4.010 4.340 -0.001 0.000 0.220 58 L C 2.710 179.540 176.870 -0.066 0.000 1.076 58 L CA 2.120 56.954 54.840 -0.010 0.000 0.772 58 L CB -0.688 41.409 42.059 0.064 0.000 0.892 58 L HN 0.054 nan 8.230 nan 0.000 0.435 59 R N -0.187 120.327 120.500 0.024 0.000 2.096 59 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 59 R C 1.539 177.815 176.300 -0.041 0.000 1.127 59 R CA 1.331 57.437 56.100 0.010 0.000 0.968 59 R CB -0.341 30.007 30.300 0.080 0.000 0.861 59 R HN 0.410 nan 8.270 nan 0.000 0.440 60 D N 0.112 120.478 120.400 -0.057 0.000 2.407 60 D HA -0.083 4.556 4.640 -0.001 0.000 0.234 60 D C 0.048 176.224 176.300 -0.207 0.000 1.029 60 D CA 0.898 54.839 54.000 -0.098 0.000 0.937 60 D CB -0.075 40.694 40.800 -0.051 0.000 0.882 60 D HN 0.181 nan 8.370 nan 0.000 0.531 61 N N -1.243 117.311 118.700 -0.244 0.000 2.305 61 N HA 0.253 4.992 4.740 -0.001 0.000 0.248 61 N C 1.029 176.446 175.510 -0.155 0.000 1.290 61 N CA 0.351 53.245 53.050 -0.260 0.000 0.873 61 N CB 1.443 39.681 38.487 -0.414 0.000 1.261 61 N HN 0.056 nan 8.380 nan 0.000 0.504 62 G N -0.530 108.205 108.800 -0.108 0.000 2.205 62 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.261 62 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.261 62 G C 0.050 174.908 174.900 -0.069 0.000 0.980 62 G CA 0.398 45.452 45.100 -0.076 0.000 0.632 62 G HN 0.201 nan 8.290 nan 0.000 0.533 63 V N 1.685 121.551 119.914 -0.079 0.000 2.529 63 V HA 0.300 4.419 4.120 -0.001 0.000 0.292 63 V C 0.943 177.008 176.094 -0.049 0.000 1.028 63 V CA 0.286 62.547 62.300 -0.065 0.000 1.074 63 V CB 1.446 33.222 31.823 -0.079 0.000 0.958 63 V HN 0.485 nan 8.190 nan 0.000 0.481 64 E N 4.514 124.690 120.200 -0.040 0.000 2.324 64 E HA 0.345 4.695 4.350 -0.001 0.000 0.271 64 E C -1.156 175.401 176.600 -0.072 0.000 1.028 64 E CA -0.341 56.040 56.400 -0.032 0.000 0.890 64 E CB 1.018 30.712 29.700 -0.010 0.000 1.004 64 E HN 0.518 nan 8.360 nan 0.000 0.431 65 V N 4.967 124.811 119.914 -0.117 0.000 2.540 65 V HA 0.242 4.362 4.120 -0.001 0.000 0.302 65 V C -0.386 175.524 176.094 -0.307 0.000 1.035 65 V CA -0.976 61.138 62.300 -0.310 0.000 0.873 65 V CB 1.883 33.346 31.823 -0.601 0.000 0.992 65 V HN 0.495 nan 8.190 nan 0.000 0.428 66 V N 5.014 124.732 119.914 -0.326 0.000 2.318 66 V HA 0.380 4.500 4.120 -0.001 0.000 0.271 66 V C -0.498 175.395 176.094 -0.335 0.000 1.030 66 V CA -0.220 61.910 62.300 -0.284 0.000 0.844 66 V CB 0.546 32.166 31.823 -0.338 0.000 1.015 66 V HN 0.685 nan 8.190 nan 0.000 0.460 67 F N 5.573 125.470 119.950 -0.088 0.000 2.462 67 F HA 0.411 4.937 4.527 -0.001 0.000 0.354 67 F C 0.567 176.306 175.800 -0.102 0.000 1.192 67 F CA -0.304 57.654 58.000 -0.070 0.000 1.173 67 F CB 0.152 39.132 39.000 -0.034 0.000 1.402 67 F HN 0.278 nan 8.300 nan 0.000 0.595 68 L N 2.360 123.590 121.223 0.013 0.000 2.452 68 L HA 0.170 4.509 4.340 -0.001 0.000 0.267 68 L C 0.711 177.581 176.870 0.001 0.000 1.188 68 L CA -0.568 54.248 54.840 -0.040 0.000 0.821 68 L CB 0.230 42.251 42.059 -0.063 0.000 1.102 68 L HN 0.178 nan 8.230 nan 0.000 0.470 69 K N 1.086 121.481 120.400 -0.009 0.000 2.350 69 K HA 0.331 4.651 4.320 -0.001 0.000 0.279 69 K C -0.056 176.526 176.600 -0.030 0.000 1.027 69 K CA -0.311 55.971 56.287 -0.008 0.000 0.969 69 K CB 1.270 33.770 32.500 -0.000 0.000 0.954 69 K HN 0.679 nan 8.250 nan 0.000 0.474 70 S N 1.754 117.434 115.700 -0.034 0.000 2.543 70 S HA 0.430 4.900 4.470 -0.001 0.000 0.271 70 S C -2.281 172.297 174.600 -0.037 0.000 1.148 70 S CA -1.306 56.864 58.200 -0.051 0.000 0.914 70 S CB 1.798 64.938 63.200 -0.099 0.000 1.096 70 S HN 0.469 nan 8.310 nan 0.000 0.471 71 P HA 0.092 nan 4.420 nan 0.000 0.229 71 P C -0.140 177.144 177.300 -0.026 0.000 1.160 71 P CA 0.533 63.619 63.100 -0.024 0.000 0.777 71 P CB 0.104 31.793 31.700 -0.019 0.000 0.814 72 R N -1.665 118.812 120.500 -0.038 0.000 2.867 72 R HA 0.618 4.957 4.340 -0.001 0.000 0.268 72 R C -0.523 175.746 176.300 -0.051 0.000 1.014 72 R CA -0.607 55.470 56.100 -0.037 0.000 0.946 72 R CB 1.313 31.586 30.300 -0.045 0.000 1.208 72 R HN -0.282 nan 8.270 nan 0.000 0.477 73 T N 0.950 115.492 114.554 -0.020 0.000 2.823 73 T HA 0.236 4.585 4.350 -0.001 0.000 0.279 73 T C -0.199 174.498 174.700 -0.005 0.000 0.998 73 T CA -0.438 61.662 62.100 -0.000 0.000 0.994 73 T CB 1.642 70.579 68.868 0.116 0.000 0.960 73 T HN 0.371 nan 8.240 nan 0.000 0.448 74 T N 2.948 117.488 114.554 -0.022 0.000 2.928 74 T HA 0.316 4.665 4.350 -0.001 0.000 0.305 74 T C 0.159 174.900 174.700 0.068 0.000 1.035 74 T CA 0.189 62.310 62.100 0.035 0.000 1.145 74 T CB 0.464 69.439 68.868 0.178 0.000 0.963 74 T HN 0.538 nan 8.240 nan 0.000 0.545 75 S N 2.988 118.701 115.700 0.023 0.000 2.619 75 S HA 0.651 5.121 4.470 -0.001 0.000 0.280 75 S C -1.100 173.502 174.600 0.004 0.000 1.150 75 S CA -0.810 57.404 58.200 0.023 0.000 0.978 75 S CB 0.461 63.667 63.200 0.010 0.000 1.041 75 S HN 0.579 nan 8.310 nan 0.000 0.485 76 I N 3.416 123.998 120.570 0.020 0.000 2.466 76 I HA 0.411 4.580 4.170 -0.001 0.000 0.289 76 I C -0.195 175.945 176.117 0.037 0.000 1.026 76 I CA -0.460 60.858 61.300 0.029 0.000 1.078 76 I CB 1.993 40.016 38.000 0.038 0.000 1.249 76 I HN 0.608 nan 8.210 nan 0.000 0.429 77 E N 6.261 126.507 120.200 0.077 0.000 2.109 77 E HA 0.265 4.614 4.350 -0.001 0.000 0.278 77 E C -0.952 175.737 176.600 0.148 0.000 0.954 77 E CA -0.655 55.796 56.400 0.085 0.000 0.779 77 E CB 0.808 30.550 29.700 0.070 0.000 1.093 77 E HN 0.449 nan 8.360 nan 0.000 0.401 78 N N 4.286 123.042 118.700 0.093 0.000 2.439 78 N HA 0.203 4.942 4.740 -0.001 0.000 0.249 78 N C -0.821 174.749 175.510 0.100 0.000 1.003 78 N CA -0.198 52.913 53.050 0.101 0.000 0.942 78 N CB 1.082 39.603 38.487 0.057 0.000 1.115 78 N HN 0.288 nan 8.380 nan 0.000 0.505 79 R N 1.994 122.586 120.500 0.153 0.000 2.215 79 R HA 0.391 4.731 4.340 -0.001 0.000 0.336 79 R C 0.084 176.442 176.300 0.096 0.000 0.996 79 R CA -0.365 55.803 56.100 0.113 0.000 0.847 79 R CB 0.362 30.744 30.300 0.136 0.000 1.127 79 R HN 0.573 nan 8.270 nan 0.000 0.465 87 R N 1.111 121.647 120.500 0.060 0.000 2.460 87 R HA 0.889 5.229 4.340 -0.001 0.000 0.303 87 R C -0.392 175.946 176.300 0.063 0.000 0.968 87 R CA -0.527 55.613 56.100 0.066 0.000 0.889 87 R CB 0.454 30.792 30.300 0.064 0.000 1.123 87 R HN 0.857 nan 8.270 nan 0.000 0.455 88 E N 0.362 120.607 120.200 0.075 0.000 2.212 88 E HA 0.631 4.980 4.350 -0.001 0.000 0.268 88 E C -0.925 175.667 176.600 -0.013 0.000 0.902 88 E CA -0.669 55.736 56.400 0.009 0.000 0.779 88 E CB 2.280 32.050 29.700 0.116 0.000 1.172 88 E HN 0.766 nan 8.360 nan 0.000 0.409 89 S N 1.096 116.649 115.700 -0.246 0.000 2.513 89 S HA 0.759 5.229 4.470 -0.001 0.000 0.299 89 S C -1.193 173.126 174.600 -0.468 0.000 1.087 89 S CA -0.657 57.442 58.200 -0.169 0.000 1.012 89 S CB 0.516 63.654 63.200 -0.104 0.000 1.044 89 S HN 0.463 nan 8.310 nan 0.000 0.485 90 F N 1.738 121.664 119.950 -0.039 0.000 2.539 90 F HA 0.437 4.964 4.527 -0.001 0.000 0.318 90 F C -0.443 175.313 175.800 -0.073 0.000 1.135 90 F CA -0.832 57.135 58.000 -0.054 0.000 0.915 90 F CB 1.329 40.302 39.000 -0.045 0.000 1.176 90 F HN 0.329 nan 8.300 nan 0.000 0.440 91 L N 5.514 126.744 121.223 0.012 0.000 2.356 91 L HA 0.315 4.654 4.340 -0.001 0.000 0.282 91 L C 0.603 177.430 176.870 -0.072 0.000 1.132 91 L CA 0.283 55.067 54.840 -0.094 0.000 0.923 91 L CB -0.390 41.520 42.059 -0.248 0.000 1.278 91 L HN 0.572 nan 8.230 nan 0.000 0.436 92 I N 1.175 121.726 120.570 -0.030 0.000 2.353 92 I HA -0.000 4.169 4.170 -0.001 0.000 0.248 92 I C 1.031 177.105 176.117 -0.071 0.000 1.119 92 I CA 0.823 62.105 61.300 -0.031 0.000 1.417 92 I CB -0.939 37.050 38.000 -0.018 0.000 1.078 92 I HN 0.656 nan 8.210 nan 0.000 0.421 93 S N -0.402 115.238 115.700 -0.099 0.000 2.537 93 S HA 0.788 5.257 4.470 -0.001 0.000 0.270 93 S C -1.330 173.165 174.600 -0.175 0.000 1.142 93 S CA -0.414 57.719 58.200 -0.111 0.000 0.870 93 S CB 1.777 64.943 63.200 -0.057 0.000 1.112 93 S HN 0.194 nan 8.310 nan 0.000 0.466 94 A N 2.674 125.371 122.820 -0.206 0.000 2.357 94 A HA 0.856 5.176 4.320 -0.001 0.000 0.295 94 A C 0.261 177.808 177.584 -0.061 0.000 1.121 94 A CA -0.218 51.674 52.037 -0.242 0.000 0.742 94 A CB 0.884 19.513 19.000 -0.619 0.000 1.181 94 A HN 1.518 nan 8.150 nan 0.000 0.454 95 A N 2.219 125.002 122.820 -0.061 0.000 2.429 95 A HA 0.432 4.751 4.320 -0.001 0.000 0.242 95 A C 0.089 177.705 177.584 0.053 0.000 1.088 95 A CA -0.107 51.825 52.037 -0.175 0.000 0.784 95 A CB -0.066 18.565 19.000 -0.616 0.000 1.038 95 A HN 0.779 nan 8.150 nan 0.000 0.501 96 D N 1.127 121.514 120.400 -0.022 0.000 2.423 96 D HA 0.316 4.955 4.640 -0.001 0.000 0.238 96 D C -2.191 174.151 176.300 0.069 0.000 1.142 96 D CA -0.571 53.454 54.000 0.042 0.000 0.884 96 D CB 0.105 40.884 40.800 -0.036 0.000 1.199 96 D HN 0.208 nan 8.370 nan 0.000 0.438 97 P HA 0.030 nan 4.420 nan 0.000 0.269 97 P C -0.137 177.013 177.300 -0.249 0.000 1.215 97 P CA -0.118 62.896 63.100 -0.142 0.000 0.780 97 P CB 0.298 31.934 31.700 -0.107 0.000 0.898 98 F N 0.286 120.165 119.950 -0.117 0.000 2.496 98 F HA 0.277 4.803 4.527 -0.001 0.000 0.344 98 F C 1.658 177.332 175.800 -0.209 0.000 1.155 98 F CA 0.709 58.626 58.000 -0.138 0.000 1.302 98 F CB -0.065 38.830 39.000 -0.174 0.000 1.159 98 F HN 0.258 nan 8.300 nan 0.000 0.595 99 T N -2.150 112.441 114.554 0.061 0.000 2.888 99 T HA 0.291 4.641 4.350 -0.001 0.000 0.288 99 T C 0.721 175.416 174.700 -0.008 0.000 1.063 99 T CA -0.768 61.321 62.100 -0.018 0.000 1.010 99 T CB 1.595 70.470 68.868 0.012 0.000 1.214 99 T HN 0.694 nan 8.240 nan 0.000 0.533 100 E N 0.473 120.655 120.200 -0.030 0.000 2.118 100 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 100 E C 2.037 178.656 176.600 0.031 0.000 0.992 100 E CA 1.809 58.200 56.400 -0.015 0.000 0.804 100 E CB -0.247 29.440 29.700 -0.021 0.000 0.741 100 E HN 0.725 nan 8.360 nan 0.000 0.458 101 S N 0.324 116.055 115.700 0.052 0.000 2.423 101 S HA -0.150 4.319 4.470 -0.001 0.000 0.231 101 S C 1.423 176.121 174.600 0.163 0.000 1.014 101 S CA 1.175 59.420 58.200 0.075 0.000 0.965 101 S CB -0.161 63.085 63.200 0.076 0.000 0.785 101 S HN 0.242 nan 8.310 nan 0.000 0.495 102 D N 2.187 122.721 120.400 0.223 0.000 2.218 102 D HA -0.007 4.633 4.640 -0.001 0.000 0.204 102 D C 1.816 178.330 176.300 0.356 0.000 0.976 102 D CA 0.825 55.051 54.000 0.376 0.000 0.853 102 D CB -0.391 40.631 40.800 0.370 0.000 0.939 102 D HN 0.445 nan 8.370 nan 0.000 0.481 103 L N 0.572 121.905 121.223 0.185 0.000 2.362 103 L HA -0.055 4.284 4.340 -0.001 0.000 0.219 103 L C 2.387 179.309 176.870 0.087 0.000 1.134 103 L CA 0.479 55.399 54.840 0.132 0.000 0.807 103 L CB -0.478 41.631 42.059 0.084 0.000 0.927 103 L HN -0.043 nan 8.230 nan 0.000 0.447 104 A N 0.054 122.876 122.820 0.003 0.000 2.070 104 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 104 A C 1.764 179.183 177.584 -0.275 0.000 1.159 104 A CA 1.250 53.179 52.037 -0.178 0.000 0.656 104 A CB -0.646 18.151 19.000 -0.338 0.000 0.800 104 A HN 0.398 nan 8.150 nan 0.000 0.453 105 F N 0.024 119.984 119.950 0.016 0.000 2.797 105 F HA 0.205 4.731 4.527 -0.001 0.000 0.302 105 F C 0.891 176.671 175.800 -0.033 0.000 1.130 105 F CA -0.610 57.368 58.000 -0.037 0.000 1.387 105 F CB -0.498 38.483 39.000 -0.031 0.000 1.107 105 F HN 0.252 nan 8.300 nan 0.000 0.577 106 I N -0.827 119.833 120.570 0.151 0.000 2.692 106 I HA 0.218 4.387 4.170 -0.001 0.000 0.284 106 I C -0.206 175.997 176.117 0.143 0.000 1.159 106 I CA 0.051 61.426 61.300 0.125 0.000 1.423 106 I CB 0.463 38.529 38.000 0.110 0.000 1.380 106 I HN 0.013 nan 8.210 nan 0.000 0.580 107 E N 3.754 124.027 120.200 0.122 0.000 2.314 107 E HA 0.701 5.051 4.350 -0.001 0.000 0.272 107 E C -0.250 176.447 176.600 0.161 0.000 0.884 107 E CA -0.703 55.796 56.400 0.165 0.000 0.753 107 E CB 2.071 31.819 29.700 0.080 0.000 1.213 107 E HN 1.175 nan 8.360 nan 0.000 0.432 108 G N 1.596 110.526 108.800 0.217 0.000 2.525 108 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.685 108 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.685 108 G C 0.361 175.297 174.900 0.061 0.000 1.290 108 G CA -0.023 45.166 45.100 0.147 0.000 0.915 108 G HN 0.727 nan 8.290 nan 0.000 0.548 109 E N -0.398 119.700 120.200 -0.170 0.000 2.371 109 E HA 0.469 4.818 4.350 -0.001 0.000 0.194 109 E C 1.055 177.630 176.600 -0.040 0.000 1.012 109 E CA 1.130 57.338 56.400 -0.320 0.000 0.860 109 E CB 0.307 29.521 29.700 -0.809 0.000 0.811 109 E HN 1.625 nan 8.360 nan 0.000 0.502 110 A N 0.797 123.660 122.820 0.072 0.000 2.386 110 A HA 0.604 4.923 4.320 -0.001 0.000 0.311 110 A C -1.090 176.554 177.584 0.100 0.000 1.068 110 A CA -0.717 51.407 52.037 0.145 0.000 0.743 110 A CB 2.302 21.402 19.000 0.167 0.000 1.258 110 A HN 0.069 nan 8.150 nan 0.000 0.429 111 V N 2.171 122.138 119.914 0.090 0.000 2.638 111 V HA 0.370 4.490 4.120 -0.001 0.000 0.306 111 V C -1.023 175.072 176.094 0.002 0.000 1.052 111 V CA -0.453 61.846 62.300 -0.002 0.000 0.885 111 V CB 1.741 33.564 31.823 0.000 0.000 0.999 111 V HN 0.992 nan 8.190 nan 0.000 0.424 112 H N 4.658 123.570 119.070 -0.262 0.000 2.541 112 H HA 0.579 5.134 4.556 -0.001 0.000 0.316 112 H C -0.504 174.703 175.328 -0.200 0.000 1.043 112 H CA -0.541 55.368 56.048 -0.231 0.000 1.232 112 H CB 0.983 30.522 29.762 -0.372 0.000 1.406 112 H HN 0.585 nan 8.280 nan 0.000 0.469 113 I N 5.027 125.243 120.570 -0.589 0.000 2.363 113 I HA 0.058 4.228 4.170 -0.001 0.000 0.292 113 I C 0.397 176.092 176.117 -0.704 0.000 1.075 113 I CA 0.024 60.912 61.300 -0.688 0.000 1.333 113 I CB 0.237 37.767 38.000 -0.783 0.000 1.415 113 I HN 0.588 nan 8.210 nan 0.000 0.502 114 N N 8.478 126.891 118.700 -0.478 0.000 2.723 114 N HA 0.350 5.089 4.740 -0.001 0.000 0.290 114 N C -2.764 172.639 175.510 -0.180 0.000 1.882 114 N CA -1.827 51.053 53.050 -0.283 0.000 0.851 114 N CB 0.761 39.247 38.487 -0.002 0.000 1.234 114 N HN 0.170 nan 8.380 nan 0.000 0.491 115 P HA 0.282 nan 4.420 nan 0.000 0.282 115 P C 0.784 177.958 177.300 -0.210 0.000 1.259 115 P CA -0.459 62.460 63.100 -0.301 0.000 0.826 115 P CB 1.720 33.112 31.700 -0.514 0.000 1.064 116 L N -0.899 120.233 121.223 -0.151 0.000 2.463 116 L HA 0.267 4.606 4.340 -0.001 0.000 0.219 116 L C 0.393 177.333 176.870 0.116 0.000 1.088 116 L CA 0.381 55.250 54.840 0.049 0.000 0.849 116 L CB -0.120 42.084 42.059 0.242 0.000 1.012 116 L HN 0.501 nan 8.230 nan 0.000 0.468 117 W N -2.827 118.394 121.300 -0.132 0.000 3.296 117 W HA 0.272 4.931 4.660 -0.001 0.000 0.314 117 W C -1.479 174.955 176.519 -0.141 0.000 1.238 117 W CA -1.549 55.730 57.345 -0.109 0.000 1.193 117 W CB 0.326 29.748 29.460 -0.063 0.000 1.383 117 W HN -0.243 nan 8.180 nan 0.000 0.545 118 Y N 2.822 123.076 120.300 -0.076 0.000 2.605 118 Y HA 0.363 4.912 4.550 -0.001 0.000 0.336 118 Y C 1.150 176.993 175.900 -0.095 0.000 1.111 118 Y CA 2.665 60.647 58.100 -0.196 0.000 1.422 118 Y CB 0.285 38.714 38.460 -0.053 0.000 1.193 118 Y HN 0.883 nan 8.280 nan 0.000 0.526 119 G N 3.887 112.147 108.800 -0.899 0.000 2.352 119 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.204 119 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.204 119 G C 1.175 175.482 174.900 -0.988 0.000 1.004 119 G CA 0.287 44.973 45.100 -0.690 0.000 0.648 119 G HN 0.597 nan 8.290 nan 0.000 0.491 120 E N -0.560 118.616 120.200 -1.707 0.000 2.038 120 E HA 0.016 4.365 4.350 -0.001 0.000 0.195 120 E C 0.286 176.551 176.600 -0.558 0.000 1.000 120 E CA 0.694 56.202 56.400 -1.487 0.000 0.803 120 E CB -0.014 28.665 29.700 -1.702 0.000 0.750 120 E HN 0.427 nan 8.360 nan 0.000 0.448 121 F N 1.621 121.228 119.950 -0.572 0.000 2.366 121 F HA 0.380 4.906 4.527 -0.001 0.000 0.366 121 F C -2.431 173.231 175.800 -0.230 0.000 1.096 121 F CA -3.146 54.698 58.000 -0.259 0.000 1.060 121 F CB 1.316 40.169 39.000 -0.245 0.000 1.282 121 F HN -0.143 nan 8.300 nan 0.000 0.450 122 P HA 0.006 nan 4.420 nan 0.000 0.264 122 P C 0.430 177.700 177.300 -0.049 0.000 1.193 122 P CA 0.187 63.161 63.100 -0.211 0.000 0.763 122 P CB 0.573 32.132 31.700 -0.235 0.000 0.810 123 E N 2.536 122.777 120.200 0.068 0.000 2.160 123 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 123 E C 0.688 177.021 176.600 -0.446 0.000 0.991 123 E CA 1.681 58.036 56.400 -0.075 0.000 0.810 123 E CB -0.637 29.097 29.700 0.056 0.000 0.742 123 E HN 0.520 nan 8.360 nan 0.000 0.466 124 D N 1.142 121.420 120.400 -0.204 0.000 2.378 124 D HA -0.140 4.500 4.640 -0.001 0.000 0.222 124 D C 1.838 178.088 176.300 -0.083 0.000 0.980 124 D CA 0.608 54.557 54.000 -0.085 0.000 0.907 124 D CB -0.216 40.604 40.800 0.034 0.000 0.899 124 D HN 0.311 nan 8.370 nan 0.000 0.527 125 L N -0.174 120.974 121.223 -0.125 0.000 2.492 125 L HA 0.132 4.471 4.340 -0.001 0.000 0.223 125 L C 2.133 179.061 176.870 0.095 0.000 1.132 125 L CA 0.057 54.840 54.840 -0.095 0.000 0.850 125 L CB -0.196 41.613 42.059 -0.416 0.000 0.966 125 L HN 0.091 nan 8.230 nan 0.000 0.454 126 I N 0.841 121.477 120.570 0.111 0.000 2.127 126 I HA -0.211 3.958 4.170 -0.001 0.000 0.241 126 I C -0.279 175.833 176.117 -0.009 0.000 1.075 126 I CA 1.605 62.972 61.300 0.112 0.000 1.334 126 I CB -1.322 36.707 38.000 0.048 0.000 1.040 126 I HN 0.200 nan 8.210 nan 0.000 0.405 127 P HA -0.110 nan 4.420 nan 0.000 0.219 127 P C 1.838 179.034 177.300 -0.173 0.000 1.146 127 P CA 1.112 64.000 63.100 -0.354 0.000 0.808 127 P CB -0.004 31.482 31.700 -0.357 0.000 0.779 128 V N -0.553 119.318 119.914 -0.072 0.000 2.323 128 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 128 V C 2.336 178.428 176.094 -0.003 0.000 1.041 128 V CA 1.362 63.641 62.300 -0.035 0.000 1.025 128 V CB -1.228 30.583 31.823 -0.021 0.000 0.656 128 V HN 0.051 nan 8.190 nan 0.000 0.451 129 L N 0.666 121.912 121.223 0.039 0.000 2.083 129 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 129 L C 2.528 179.421 176.870 0.038 0.000 1.083 129 L CA 1.928 56.808 54.840 0.066 0.000 0.752 129 L CB -0.915 41.224 42.059 0.135 0.000 0.899 129 L HN 0.271 nan 8.230 nan 0.000 0.433 130 R N -0.062 120.447 120.500 0.015 0.000 2.139 130 R HA -0.167 4.173 4.340 -0.001 0.000 0.243 130 R C 2.280 178.591 176.300 0.019 0.000 1.145 130 R CA 1.609 57.721 56.100 0.020 0.000 0.976 130 R CB -0.314 29.983 30.300 -0.005 0.000 0.866 130 R HN 0.385 nan 8.270 nan 0.000 0.449 131 R N -0.230 120.268 120.500 -0.003 0.000 2.115 131 R HA -0.032 4.307 4.340 -0.001 0.000 0.230 131 R C 1.418 177.727 176.300 0.014 0.000 1.111 131 R CA 1.233 57.334 56.100 0.002 0.000 0.976 131 R CB -0.029 30.264 30.300 -0.012 0.000 0.870 131 R HN 0.110 nan 8.270 nan 0.000 0.445 132 K N -0.122 120.293 120.400 0.024 0.000 2.352 132 K HA 0.173 4.492 4.320 -0.001 0.000 0.194 132 K C 0.824 177.458 176.600 0.057 0.000 1.038 132 K CA 0.172 56.477 56.287 0.031 0.000 1.023 132 K CB 0.522 33.043 32.500 0.036 0.000 0.840 132 K HN -0.013 nan 8.250 nan 0.000 0.519 136 L N 6.304 127.424 121.223 -0.173 0.000 2.325 136 L HA 0.855 5.195 4.340 -0.001 0.000 0.281 136 L C -0.845 175.974 176.870 -0.084 0.000 1.004 136 L CA -0.133 54.677 54.840 -0.051 0.000 0.823 136 L CB 1.629 43.673 42.059 -0.024 0.000 1.236 136 L HN 0.554 nan 8.230 nan 0.000 0.415 137 S N 3.674 119.433 115.700 0.099 0.000 2.599 137 S HA 1.039 5.508 4.470 -0.001 0.000 0.294 137 S C -0.688 174.028 174.600 0.194 0.000 1.094 137 S CA -0.218 58.115 58.200 0.222 0.000 0.931 137 S CB 1.952 65.405 63.200 0.422 0.000 1.093 137 S HN 1.148 nan 8.310 nan 0.000 0.488 138 A N 0.677 123.638 122.820 0.234 0.000 2.587 138 A HA 0.734 5.053 4.320 -0.001 0.000 0.293 138 A C -1.766 175.895 177.584 0.130 0.000 1.087 138 A CA -0.631 51.450 52.037 0.073 0.000 0.692 138 A CB 1.637 20.728 19.000 0.152 0.000 1.291 138 A HN 0.819 nan 8.150 nan 0.000 0.407 139 D N 1.102 121.490 120.400 -0.021 0.000 2.256 139 D HA 0.536 5.176 4.640 -0.001 0.000 0.240 139 D C 1.147 177.427 176.300 -0.034 0.000 1.062 139 D CA 0.303 54.274 54.000 -0.048 0.000 0.832 139 D CB 1.893 42.694 40.800 0.002 0.000 1.135 139 D HN 0.581 nan 8.370 nan 0.000 0.484 140 A N 4.023 126.702 122.820 -0.236 0.000 2.032 140 A HA -0.250 4.070 4.320 -0.001 0.000 0.221 140 A C 1.910 179.545 177.584 0.086 0.000 1.165 140 A CA 1.921 53.960 52.037 0.003 0.000 0.645 140 A CB -0.581 18.345 19.000 -0.124 0.000 0.807 140 A HN 0.783 nan 8.150 nan 0.000 0.453 141 Q N -0.536 119.270 119.800 0.009 0.000 2.112 141 Q HA -0.175 4.165 4.340 -0.001 0.000 0.206 141 Q C 1.887 177.818 176.000 -0.114 0.000 0.987 141 Q CA 1.821 57.631 55.803 0.012 0.000 0.858 141 Q CB -0.614 28.133 28.738 0.015 0.000 0.905 141 Q HN 0.569 nan 8.270 nan 0.000 0.420 142 G N -1.276 107.341 108.800 -0.306 0.000 2.625 142 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.214 142 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.214 142 G C 0.513 174.794 174.900 -1.032 0.000 1.132 142 G CA 0.388 45.066 45.100 -0.704 0.000 0.782 142 G HN 0.390 nan 8.290 nan 0.000 0.538 143 F N -1.055 118.790 119.950 -0.175 0.000 2.784 143 F HA 0.203 4.730 4.527 -0.001 0.000 0.323 143 F C 1.831 177.482 175.800 -0.249 0.000 1.085 143 F CA 0.012 57.800 58.000 -0.353 0.000 1.196 143 F CB 0.732 38.968 39.000 -1.275 0.000 1.053 143 F HN 0.065 nan 8.300 nan 0.000 0.578 144 V N -3.119 116.818 119.914 0.039 0.000 3.548 144 V HA 0.396 4.515 4.120 -0.001 0.000 0.279 144 V C 0.740 176.861 176.094 0.046 0.000 1.446 144 V CA -0.153 62.207 62.300 0.099 0.000 1.023 144 V CB 0.052 32.036 31.823 0.268 0.000 0.820 144 V HN -0.012 nan 8.190 nan 0.000 0.438 145 R N 1.590 122.079 120.500 -0.019 0.000 2.296 145 R HA 0.578 4.918 4.340 -0.001 0.000 0.327 145 R C -1.198 175.099 176.300 -0.005 0.000 1.137 145 R CA -0.093 55.918 56.100 -0.149 0.000 1.020 145 R CB 1.445 31.646 30.300 -0.164 0.000 1.110 145 R HN 0.376 nan 8.270 nan 0.000 0.499 146 V N 5.998 125.897 119.914 -0.024 0.000 2.398 146 V HA 0.291 4.410 4.120 -0.001 0.000 0.286 146 V C -2.009 174.105 176.094 0.033 0.000 1.026 146 V CA -2.273 60.080 62.300 0.089 0.000 0.868 146 V CB 1.721 33.577 31.823 0.055 0.000 0.982 146 V HN 0.579 nan 8.190 nan 0.000 0.443 147 P HA 0.338 nan 4.420 nan 0.000 0.282 147 P C -0.699 176.605 177.300 0.007 0.000 1.262 147 P CA -0.206 62.887 63.100 -0.012 0.000 0.773 147 P CB 0.674 32.337 31.700 -0.061 0.000 0.879 148 E N 2.739 122.927 120.200 -0.020 0.000 2.325 148 E HA 0.181 4.530 4.350 -0.001 0.000 0.248 148 E C -0.442 176.162 176.600 0.007 0.000 0.912 148 E CA -0.671 55.731 56.400 0.004 0.000 0.782 148 E CB 0.382 30.084 29.700 0.004 0.000 1.264 148 E HN 0.318 nan 8.360 nan 0.000 0.417 149 N N 3.957 122.667 118.700 0.017 0.000 2.714 149 N HA -0.244 4.495 4.740 -0.001 0.000 0.253 149 N C -0.167 175.378 175.510 0.058 0.000 1.024 149 N CA 1.582 54.652 53.050 0.032 0.000 0.726 149 N CB -0.802 37.712 38.487 0.045 0.000 0.908 149 N HN 0.884 nan 8.380 nan 0.000 0.542 150 E N -2.737 117.476 120.200 0.022 0.000 4.562 150 E HA -0.299 4.050 4.350 -0.001 0.000 0.293 150 E C 0.318 176.928 176.600 0.016 0.000 0.724 150 E CA 1.741 58.167 56.400 0.043 0.000 1.636 150 E CB -0.707 29.065 29.700 0.120 0.000 1.797 150 E HN 0.621 nan 8.360 nan 0.000 0.420 151 K N 1.835 122.206 120.400 -0.050 0.000 2.368 151 K HA 0.234 4.554 4.320 -0.001 0.000 0.282 151 K C -0.262 176.150 176.600 -0.314 0.000 1.035 151 K CA -0.007 56.014 56.287 -0.444 0.000 0.973 151 K CB 0.391 32.671 32.500 -0.368 0.000 0.957 151 K HN 0.031 nan 8.250 nan 0.000 0.474 152 L N 6.168 127.159 121.223 -0.387 0.000 2.283 152 L HA 0.216 4.555 4.340 -0.001 0.000 0.287 152 L C -0.218 176.455 176.870 -0.327 0.000 1.073 152 L CA -0.719 53.953 54.840 -0.281 0.000 0.822 152 L CB 0.873 42.778 42.059 -0.257 0.000 1.186 152 L HN 0.432 nan 8.230 nan 0.000 0.436 153 V N 0.513 120.273 119.914 -0.256 0.000 2.864 153 V HA 0.474 4.594 4.120 -0.001 0.000 0.314 153 V C -0.820 175.132 176.094 -0.236 0.000 1.073 153 V CA -0.954 61.216 62.300 -0.216 0.000 0.956 153 V CB 1.636 33.409 31.823 -0.083 0.000 1.023 153 V HN 0.383 nan 8.190 nan 0.000 0.435 154 Y N 3.338 123.639 120.300 0.001 0.000 2.436 154 Y HA 0.711 5.260 4.550 -0.001 0.000 0.343 154 Y C 0.691 176.604 175.900 0.023 0.000 1.008 154 Y CA -0.128 57.983 58.100 0.019 0.000 1.241 154 Y CB 0.637 39.113 38.460 0.027 0.000 1.153 154 Y HN 0.514 nan 8.280 nan 0.000 0.521 155 R N 1.445 122.032 120.500 0.146 0.000 2.750 155 R HA 0.223 4.562 4.340 -0.001 0.000 0.281 155 R C -1.070 175.297 176.300 0.112 0.000 0.972 155 R CA -1.345 54.810 56.100 0.093 0.000 0.912 155 R CB 1.510 31.825 30.300 0.023 0.000 1.187 155 R HN 0.622 nan 8.270 nan 0.000 0.464 156 D N 0.617 121.083 120.400 0.109 0.000 2.449 156 D HA -0.092 4.548 4.640 -0.001 0.000 0.236 156 D C -0.490 175.913 176.300 0.172 0.000 1.149 156 D CA 0.146 54.230 54.000 0.140 0.000 0.878 156 D CB 0.549 41.403 40.800 0.089 0.000 1.198 156 D HN 0.241 nan 8.370 nan 0.000 0.446 157 W N 5.562 126.864 121.300 0.004 0.000 2.497 157 W HA 0.183 4.842 4.660 -0.001 0.000 0.354 157 W C -0.059 176.437 176.519 -0.038 0.000 1.111 157 W CA -0.704 56.635 57.345 -0.009 0.000 1.510 157 W CB -0.570 28.953 29.460 0.106 0.000 1.466 157 W HN 0.305 nan 8.180 nan 0.000 0.409 161 E N 1.469 121.254 120.200 -0.691 0.000 2.347 161 E HA 0.020 4.369 4.350 -0.001 0.000 0.196 161 E C 1.019 177.361 176.600 -0.430 0.000 1.008 161 E CA 0.549 56.665 56.400 -0.474 0.000 0.852 161 E CB 0.247 29.712 29.700 -0.392 0.000 0.783 161 E HN 0.218 nan 8.360 nan 0.000 0.505 162 K N -0.136 119.939 120.400 -0.542 0.000 2.228 162 K HA -0.064 4.256 4.320 -0.001 0.000 0.202 162 K C 1.151 177.403 176.600 -0.579 0.000 1.051 162 K CA 1.056 56.978 56.287 -0.608 0.000 0.960 162 K CB -0.009 31.965 32.500 -0.875 0.000 0.743 162 K HN 0.251 nan 8.250 nan 0.000 0.458 163 Y N -0.097 120.036 120.300 -0.279 0.000 2.483 163 Y HA 0.251 4.800 4.550 -0.001 0.000 0.258 163 Y C 1.927 177.742 175.900 -0.141 0.000 1.083 163 Y CA -0.387 57.670 58.100 -0.071 0.000 1.283 163 Y CB -0.119 38.324 38.460 -0.028 0.000 1.178 163 Y HN -0.181 nan 8.280 nan 0.000 0.515 164 L N 0.891 121.980 121.223 -0.224 0.000 2.141 164 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 164 L C 2.394 179.152 176.870 -0.187 0.000 1.094 164 L CA 1.545 56.248 54.840 -0.229 0.000 0.763 164 L CB -0.384 41.488 42.059 -0.312 0.000 0.908 164 L HN 0.242 nan 8.230 nan 0.000 0.437 165 K N -0.442 119.781 120.400 -0.296 0.000 2.211 165 K HA -0.228 4.091 4.320 -0.001 0.000 0.204 165 K C 1.422 177.784 176.600 -0.397 0.000 1.047 165 K CA 1.685 57.744 56.287 -0.381 0.000 0.935 165 K CB -0.519 31.663 32.500 -0.530 0.000 0.728 165 K HN 0.251 nan 8.250 nan 0.000 0.452 166 Y N 1.490 121.782 120.300 -0.015 0.000 2.529 166 Y HA 0.248 4.798 4.550 -0.001 0.000 0.290 166 Y C 0.492 176.378 175.900 -0.023 0.000 1.177 166 Y CA -0.105 57.996 58.100 0.002 0.000 1.305 166 Y CB 0.080 38.574 38.460 0.057 0.000 1.047 166 Y HN -0.070 nan 8.280 nan 0.000 0.522 167 L N 0.508 121.759 121.223 0.047 0.000 2.296 167 L HA 0.248 4.587 4.340 -0.001 0.000 0.286 167 L C 0.590 177.408 176.870 -0.086 0.000 1.023 167 L CA -0.494 54.350 54.840 0.007 0.000 0.812 167 L CB 1.505 43.611 42.059 0.079 0.000 1.223 167 L HN 0.093 nan 8.230 nan 0.000 0.421 168 D N 2.595 122.840 120.400 -0.259 0.000 2.219 168 D HA 0.002 4.641 4.640 -0.001 0.000 0.205 168 D C 0.205 176.367 176.300 -0.229 0.000 0.970 168 D CA 1.372 55.118 54.000 -0.422 0.000 0.851 168 D CB 0.795 40.889 40.800 -1.178 0.000 0.943 168 D HN 0.261 nan 8.370 nan 0.000 0.488 169 L N -0.491 120.676 121.223 -0.094 0.000 2.513 169 L HA 0.400 4.739 4.340 -0.001 0.000 0.261 169 L C -1.984 175.043 176.870 0.261 0.000 0.945 169 L CA -0.817 54.108 54.840 0.142 0.000 0.848 169 L CB 2.495 44.737 42.059 0.306 0.000 1.334 169 L HN -0.303 nan 8.230 nan 0.000 0.407 170 F N 5.110 125.112 119.950 0.087 0.000 2.518 170 F HA 0.532 5.058 4.527 -0.001 0.000 0.323 170 F C -0.826 175.047 175.800 0.120 0.000 1.129 170 F CA -0.588 57.487 58.000 0.125 0.000 0.920 170 F CB 1.338 40.422 39.000 0.139 0.000 1.160 170 F HN 0.316 nan 8.300 nan 0.000 0.440 171 K N 6.156 126.382 120.400 -0.290 0.000 2.206 171 K HA 0.706 5.025 4.320 -0.001 0.000 0.264 171 K C -1.805 174.534 176.600 -0.436 0.000 0.967 171 K CA -0.381 55.763 56.287 -0.238 0.000 0.844 171 K CB 1.545 34.021 32.500 -0.040 0.000 1.099 171 K HN 0.550 nan 8.250 nan 0.000 0.441 172 V N 2.995 122.775 119.914 -0.223 0.000 2.876 172 V HA 0.239 4.358 4.120 -0.001 0.000 0.312 172 V C -0.383 175.694 176.094 -0.029 0.000 1.085 172 V CA -1.119 61.094 62.300 -0.146 0.000 0.945 172 V CB 2.026 33.817 31.823 -0.054 0.000 1.017 172 V HN 0.913 nan 8.190 nan 0.000 0.428 173 D N 1.387 121.786 120.400 -0.001 0.000 2.437 173 D HA 0.324 4.963 4.640 -0.001 0.000 0.259 173 D C 1.053 177.366 176.300 0.021 0.000 1.118 173 D CA -0.322 53.695 54.000 0.029 0.000 1.017 173 D CB 1.493 42.315 40.800 0.036 0.000 1.120 173 D HN 0.264 nan 8.370 nan 0.000 0.541 174 S N -0.658 115.062 115.700 0.034 0.000 2.372 174 S HA -0.245 4.225 4.470 -0.001 0.000 0.227 174 S C 1.972 176.539 174.600 -0.054 0.000 1.044 174 S CA 1.642 59.848 58.200 0.010 0.000 1.050 174 S CB -0.382 62.834 63.200 0.027 0.000 0.901 174 S HN 0.486 nan 8.310 nan 0.000 0.447 175 R N 0.955 121.381 120.500 -0.124 0.000 2.081 175 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 175 R C 2.164 178.276 176.300 -0.313 0.000 1.131 175 R CA 1.771 57.692 56.100 -0.298 0.000 0.960 175 R CB -1.030 28.938 30.300 -0.553 0.000 0.856 175 R HN 0.726 nan 8.270 nan 0.000 0.436 176 E N -0.332 119.752 120.200 -0.194 0.000 2.110 176 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 176 E C 2.242 178.877 176.600 0.057 0.000 0.988 176 E CA 1.306 57.690 56.400 -0.026 0.000 0.804 176 E CB -0.345 29.402 29.700 0.079 0.000 0.745 176 E HN 0.565 nan 8.360 nan 0.000 0.458 177 A N 1.322 124.168 122.820 0.044 0.000 1.877 177 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 177 A C 2.107 179.737 177.584 0.077 0.000 1.186 177 A CA 1.745 53.835 52.037 0.089 0.000 0.620 177 A CB -0.484 18.552 19.000 0.061 0.000 0.822 177 A HN 0.262 nan 8.150 nan 0.000 0.443 178 E N -0.888 119.324 120.200 0.021 0.000 2.110 178 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 178 E C 1.926 178.556 176.600 0.050 0.000 0.988 178 E CA 1.508 57.920 56.400 0.021 0.000 0.804 178 E CB -0.138 29.552 29.700 -0.016 0.000 0.745 178 E HN 0.560 nan 8.360 nan 0.000 0.458 179 T N 1.084 115.666 114.554 0.047 0.000 2.720 179 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 179 T C 1.746 176.536 174.700 0.150 0.000 1.037 179 T CA 1.072 63.229 62.100 0.095 0.000 1.144 179 T CB -0.101 68.840 68.868 0.122 0.000 0.864 179 T HN 0.170 nan 8.240 nan 0.000 0.444 180 L N 0.855 122.198 121.223 0.200 0.000 2.313 180 L HA 0.025 4.364 4.340 -0.001 0.000 0.214 180 L C 2.618 179.673 176.870 0.308 0.000 1.119 180 L CA 1.293 56.303 54.840 0.283 0.000 0.809 180 L CB -0.310 41.984 42.059 0.392 0.000 0.933 180 L HN 0.442 nan 8.230 nan 0.000 0.449 181 T N -6.299 108.383 114.554 0.213 0.000 2.969 181 T HA 0.257 4.607 4.350 -0.001 0.000 0.258 181 T C 1.402 176.169 174.700 0.111 0.000 0.962 181 T CA 0.491 62.699 62.100 0.181 0.000 0.903 181 T CB 0.939 69.863 68.868 0.093 0.000 1.177 181 T HN 0.248 nan 8.240 nan 0.000 0.511 182 G N 0.920 109.770 108.800 0.084 0.000 2.148 182 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.254 182 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.254 182 G C 0.119 175.035 174.900 0.026 0.000 0.981 182 G CA 0.562 45.693 45.100 0.052 0.000 0.670 182 G HN 1.085 nan 8.290 nan 0.000 0.528 183 T N -0.795 113.769 114.554 0.016 0.000 2.903 183 T HA 0.557 4.906 4.350 -0.001 0.000 0.299 183 T C 1.135 175.826 174.700 -0.014 0.000 1.093 183 T CA 0.208 62.304 62.100 -0.006 0.000 1.002 183 T CB 1.069 69.926 68.868 -0.018 0.000 1.127 183 T HN 0.353 nan 8.240 nan 0.000 0.488 184 N N 1.912 120.596 118.700 -0.027 0.000 2.353 184 N HA 0.011 4.750 4.740 -0.001 0.000 0.185 184 N C 0.004 175.480 175.510 -0.056 0.000 1.098 184 N CA -0.077 52.951 53.050 -0.037 0.000 0.872 184 N CB -0.040 38.424 38.487 -0.038 0.000 0.970 184 N HN 0.571 nan 8.380 nan 0.000 0.467 185 D N 1.395 121.758 120.400 -0.062 0.000 2.348 185 D HA -0.022 4.617 4.640 -0.001 0.000 0.259 185 D C 1.093 177.340 176.300 -0.090 0.000 1.296 185 D CA -0.354 53.593 54.000 -0.088 0.000 0.931 185 D CB 0.483 41.229 40.800 -0.089 0.000 1.067 185 D HN 0.005 nan 8.370 nan 0.000 0.503 186 L N 5.073 126.236 121.223 -0.101 0.000 2.131 186 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 186 L C 2.178 179.006 176.870 -0.071 0.000 1.092 186 L CA 1.541 56.339 54.840 -0.071 0.000 0.759 186 L CB -0.173 41.844 42.059 -0.070 0.000 0.903 186 L HN 0.374 nan 8.230 nan 0.000 0.435 187 R N -0.774 119.637 120.500 -0.149 0.000 2.066 187 R HA -0.187 4.153 4.340 -0.001 0.000 0.232 187 R C 2.165 178.416 176.300 -0.081 0.000 1.131 187 R CA 1.430 57.418 56.100 -0.186 0.000 0.955 187 R CB -0.255 29.730 30.300 -0.525 0.000 0.851 187 R HN 0.323 nan 8.270 nan 0.000 0.432 188 E N 0.562 120.697 120.200 -0.109 0.000 2.106 188 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 188 E C 1.786 178.319 176.600 -0.110 0.000 0.984 188 E CA 1.482 57.822 56.400 -0.100 0.000 0.806 188 E CB -0.031 29.620 29.700 -0.082 0.000 0.750 188 E HN 0.063 nan 8.360 nan 0.000 0.458 189 S N -0.640 115.013 115.700 -0.080 0.000 2.370 189 S HA -0.213 4.257 4.470 -0.001 0.000 0.226 189 S C 2.121 176.672 174.600 -0.081 0.000 1.033 189 S CA 1.208 59.374 58.200 -0.057 0.000 1.011 189 S CB -0.627 62.572 63.200 -0.002 0.000 0.852 189 S HN 0.476 nan 8.310 nan 0.000 0.457 190 C N 1.532 120.774 119.300 -0.098 0.000 2.429 190 C HA -0.037 4.423 4.460 -0.001 0.000 0.277 190 C C 2.744 177.541 174.990 -0.323 0.000 1.262 190 C CA 0.539 59.458 59.018 -0.164 0.000 1.733 190 C CB -1.220 26.380 27.740 -0.233 0.000 2.010 190 C HN 0.564 nan 8.230 nan 0.000 0.483 191 R N 0.553 120.788 120.500 -0.441 0.000 2.073 191 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 191 R C 2.036 178.219 176.300 -0.194 0.000 1.134 191 R CA 1.485 57.406 56.100 -0.298 0.000 0.952 191 R CB -0.430 29.742 30.300 -0.213 0.000 0.850 191 R HN 0.530 nan 8.270 nan 0.000 0.433 192 I N 0.673 121.086 120.570 -0.262 0.000 2.179 192 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 192 I C 2.320 177.953 176.117 -0.808 0.000 1.088 192 I CA 1.432 62.456 61.300 -0.460 0.000 1.357 192 I CB -0.251 37.525 38.000 -0.374 0.000 1.051 192 I HN 0.126 nan 8.210 nan 0.000 0.409 193 I N 0.240 120.502 120.570 -0.513 0.000 2.286 193 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 193 I C 2.770 178.774 176.117 -0.188 0.000 1.115 193 I CA 1.135 62.214 61.300 -0.369 0.000 1.392 193 I CB -0.413 37.626 38.000 0.066 0.000 1.065 193 I HN 0.196 nan 8.210 nan 0.000 0.418 194 R N 1.043 121.502 120.500 -0.069 0.000 2.091 194 R HA -0.211 4.128 4.340 -0.001 0.000 0.238 194 R C 2.530 178.794 176.300 -0.060 0.000 1.136 194 R CA 2.033 58.142 56.100 0.015 0.000 0.959 194 R CB -0.251 30.160 30.300 0.186 0.000 0.856 194 R HN 0.458 nan 8.270 nan 0.000 0.437 195 S N -0.200 115.413 115.700 -0.146 0.000 2.419 195 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 195 S C 1.581 176.173 174.600 -0.013 0.000 1.016 195 S CA 0.863 58.995 58.200 -0.114 0.000 0.974 195 S CB -0.394 62.717 63.200 -0.148 0.000 0.786 195 S HN 0.331 nan 8.310 nan 0.000 0.492 196 F N 2.277 122.185 119.950 -0.071 0.000 2.699 196 F HA 0.372 4.898 4.527 -0.001 0.000 0.298 196 F C 2.194 177.890 175.800 -0.173 0.000 1.154 196 F CA -0.318 57.604 58.000 -0.131 0.000 1.457 196 F CB -0.957 37.950 39.000 -0.156 0.000 1.106 196 F HN 0.499 nan 8.300 nan 0.000 0.585 197 G N -0.934 107.875 108.800 0.014 0.000 2.205 197 G HA2 0.003 3.962 3.960 -0.001 0.000 0.180 197 G HA3 0.003 3.962 3.960 -0.001 0.000 0.180 197 G C 0.281 175.130 174.900 -0.084 0.000 1.004 197 G CA -0.333 44.723 45.100 -0.074 0.000 0.670 197 G HN 0.560 nan 8.290 nan 0.000 0.496 198 A N 0.815 123.605 122.820 -0.051 0.000 2.347 198 A HA 0.633 4.952 4.320 -0.001 0.000 0.287 198 A C 1.207 178.789 177.584 -0.004 0.000 1.199 198 A CA 0.964 52.987 52.037 -0.024 0.000 0.851 198 A CB 0.651 19.671 19.000 0.033 0.000 1.118 198 A HN 0.466 nan 8.150 nan 0.000 0.525 199 K N 2.102 122.489 120.400 -0.023 0.000 2.167 199 K HA 0.173 4.492 4.320 -0.001 0.000 0.203 199 K C 0.399 176.976 176.600 -0.039 0.000 1.052 199 K CA 1.013 57.276 56.287 -0.041 0.000 0.956 199 K CB -0.169 32.307 32.500 -0.039 0.000 0.735 199 K HN 0.751 nan 8.250 nan 0.000 0.451 200 I N 0.473 121.049 120.570 0.010 0.000 2.498 200 I HA 0.460 4.629 4.170 -0.001 0.000 0.290 200 I C -0.738 175.421 176.117 0.070 0.000 1.032 200 I CA -0.903 60.402 61.300 0.008 0.000 1.073 200 I CB 2.071 40.080 38.000 0.014 0.000 1.251 200 I HN -0.035 nan 8.210 nan 0.000 0.426 201 I N 6.484 127.100 120.570 0.077 0.000 2.433 201 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 201 I C -0.821 175.304 176.117 0.013 0.000 1.001 201 I CA -0.634 60.743 61.300 0.128 0.000 1.119 201 I CB 2.366 40.497 38.000 0.220 0.000 1.289 201 I HN 0.395 nan 8.210 nan 0.000 0.438 202 L N 6.291 127.486 121.223 -0.047 0.000 2.325 202 L HA 0.827 5.167 4.340 -0.001 0.000 0.281 202 L C -0.584 176.265 176.870 -0.035 0.000 1.004 202 L CA -0.257 54.503 54.840 -0.133 0.000 0.823 202 L CB 1.178 43.063 42.059 -0.290 0.000 1.236 202 L HN 0.751 nan 8.230 nan 0.000 0.415 203 A N 2.961 125.791 122.820 0.017 0.000 2.319 203 A HA 0.690 5.010 4.320 -0.001 0.000 0.310 203 A C -0.227 177.400 177.584 0.071 0.000 1.152 203 A CA -0.428 51.643 52.037 0.056 0.000 0.783 203 A CB 1.135 20.195 19.000 0.100 0.000 1.184 203 A HN 0.666 nan 8.150 nan 0.000 0.474 204 T N 0.731 115.324 114.554 0.066 0.000 2.867 204 T HA 0.734 5.084 4.350 -0.001 0.000 0.282 204 T C -0.138 174.623 174.700 0.101 0.000 1.000 204 T CA -0.391 61.749 62.100 0.067 0.000 1.042 204 T CB 0.914 69.853 68.868 0.118 0.000 0.973 204 T HN 0.981 nan 8.240 nan 0.000 0.465 205 H N 0.249 119.367 119.070 0.080 0.000 2.949 205 H HA 0.798 5.354 4.556 -0.001 0.000 0.310 205 H C 1.275 176.677 175.328 0.124 0.000 1.405 205 H CA -0.785 55.295 56.048 0.053 0.000 1.253 205 H CB 0.740 30.495 29.762 -0.013 0.000 1.932 205 H HN 0.583 nan 8.280 nan 0.000 0.602 206 A N 0.090 123.054 122.820 0.241 0.000 2.067 206 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 206 A C 1.617 179.333 177.584 0.220 0.000 1.158 206 A CA 1.769 53.929 52.037 0.206 0.000 0.661 206 A CB -1.018 18.076 19.000 0.157 0.000 0.801 206 A HN 0.797 nan 8.150 nan 0.000 0.452 207 S N -2.772 113.003 115.700 0.124 0.000 2.629 207 S HA 0.547 5.016 4.470 -0.001 0.000 0.236 207 S C 0.602 174.807 174.600 -0.659 0.000 1.010 207 S CA 0.473 58.654 58.200 -0.032 0.000 0.981 207 S CB 0.141 63.397 63.200 0.094 0.000 0.919 207 S HN 1.433 nan 8.310 nan 0.000 0.514 208 G N 0.162 108.020 108.800 -1.569 0.000 2.323 208 G HA2 0.432 4.391 3.960 -0.001 0.000 0.291 208 G HA3 0.432 4.391 3.960 -0.001 0.000 0.291 208 G C -2.024 172.013 174.900 -1.438 0.000 1.278 208 G CA 0.015 43.948 45.100 -1.945 0.000 0.860 208 G HN 0.727 nan 8.290 nan 0.000 0.504 209 V N -0.071 119.446 119.914 -0.661 0.000 2.823 209 V HA 0.847 4.967 4.120 -0.001 0.000 0.312 209 V C -0.991 175.102 176.094 -0.003 0.000 1.072 209 V CA -0.982 61.205 62.300 -0.190 0.000 0.937 209 V CB 1.664 33.488 31.823 0.001 0.000 1.013 209 V HN 0.709 nan 8.190 nan 0.000 0.430 210 I N 5.928 126.552 120.570 0.090 0.000 2.447 210 I HA 0.517 4.686 4.170 -0.001 0.000 0.287 210 I C -0.823 175.391 176.117 0.162 0.000 1.023 210 I CA -0.805 60.599 61.300 0.174 0.000 1.083 210 I CB 2.069 40.195 38.000 0.209 0.000 1.245 210 I HN 0.296 nan 8.210 nan 0.000 0.434 211 V N 6.357 126.392 119.914 0.202 0.000 2.513 211 V HA 0.458 4.578 4.120 -0.001 0.000 0.299 211 V C -0.973 175.291 176.094 0.282 0.000 1.035 211 V CA -0.681 61.697 62.300 0.130 0.000 0.889 211 V CB 2.115 33.930 31.823 -0.013 0.000 0.988 211 V HN 0.475 nan 8.190 nan 0.000 0.440 212 F N 4.625 124.555 119.950 -0.033 0.000 2.562 212 F HA 0.568 5.095 4.527 -0.000 0.000 0.319 212 F C -0.141 175.582 175.800 -0.129 0.000 1.154 212 F CA -1.157 56.722 58.000 -0.202 0.000 0.931 212 F CB 1.933 40.709 39.000 -0.374 0.000 1.198 212 F HN 0.629 nan 8.300 nan 0.000 0.444 213 D N 2.636 122.632 120.400 -0.674 0.000 2.571 213 D HA 0.372 5.011 4.640 -0.001 0.000 0.239 213 D C 1.172 177.014 176.300 -0.764 0.000 1.267 213 D CA 0.383 54.059 54.000 -0.541 0.000 0.823 213 D CB 0.440 41.134 40.800 -0.176 0.000 1.056 213 D HN 0.874 nan 8.370 nan 0.000 0.494 214 G N 0.033 107.861 108.800 -1.620 0.000 2.376 214 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.208 214 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.208 214 G C 0.067 174.551 174.900 -0.693 0.000 1.032 214 G CA -0.400 44.120 45.100 -0.966 0.000 0.641 214 G HN 0.384 nan 8.290 nan 0.000 0.503 215 N N -0.293 118.038 118.700 -0.615 0.000 2.328 215 N HA 0.685 5.424 4.740 -0.001 0.000 0.299 215 N C -1.267 173.985 175.510 -0.430 0.000 1.179 215 N CA -0.435 52.396 53.050 -0.364 0.000 0.793 215 N CB 1.298 39.620 38.487 -0.274 0.000 1.366 215 N HN 0.026 nan 8.380 nan 0.000 0.493 216 F N 1.256 121.128 119.950 -0.130 0.000 2.410 216 F HA 0.344 4.871 4.527 -0.000 0.000 0.348 216 F C -0.213 175.260 175.800 -0.546 0.000 1.106 216 F CA -0.186 57.740 58.000 -0.123 0.000 1.163 216 F CB 0.470 39.459 39.000 -0.019 0.000 1.129 216 F HN 0.265 nan 8.300 nan 0.000 0.516 217 Y N 1.362 121.829 120.300 0.278 0.000 2.338 217 Y HA 0.470 5.020 4.550 -0.001 0.000 0.333 217 Y C -0.328 175.668 175.900 0.160 0.000 0.968 217 Y CA -1.006 57.200 58.100 0.177 0.000 1.123 217 Y CB 1.386 39.922 38.460 0.128 0.000 1.165 217 Y HN 0.518 nan 8.280 nan 0.000 0.452 218 E N 2.050 122.384 120.200 0.224 0.000 2.288 218 E HA 0.901 5.251 4.350 -0.001 0.000 0.268 218 E C -1.251 175.409 176.600 0.100 0.000 0.885 218 E CA -1.350 55.131 56.400 0.136 0.000 0.767 218 E CB 2.703 32.448 29.700 0.075 0.000 1.220 218 E HN 0.636 nan 8.360 nan 0.000 0.427 219 A N 1.395 124.239 122.820 0.039 0.000 2.574 219 A HA 0.623 4.942 4.320 -0.001 0.000 0.297 219 A C -0.941 176.565 177.584 -0.130 0.000 1.062 219 A CA -0.675 51.367 52.037 0.008 0.000 0.686 219 A CB 1.849 20.890 19.000 0.068 0.000 1.285 219 A HN 0.430 nan 8.150 nan 0.000 0.403 220 S N 0.189 115.821 115.700 -0.115 0.000 2.690 220 S HA 0.919 5.389 4.470 -0.001 0.000 0.291 220 S C -0.773 173.735 174.600 -0.153 0.000 1.138 220 S CA -0.277 57.779 58.200 -0.240 0.000 1.013 220 S CB 0.783 63.927 63.200 -0.093 0.000 1.053 220 S HN 1.020 nan 8.310 nan 0.000 0.539 221 F N -0.812 119.130 119.950 -0.013 0.000 2.643 221 F HA 0.809 5.335 4.527 -0.001 0.000 0.314 221 F C -0.571 175.231 175.800 0.003 0.000 1.096 221 F CA -1.518 56.473 58.000 -0.014 0.000 0.953 221 F CB 1.014 39.987 39.000 -0.045 0.000 1.345 221 F HN 0.350 nan 8.300 nan 0.000 0.468 222 R N 0.434 121.117 120.500 0.306 0.000 2.771 222 R HA 0.746 5.086 4.340 -0.001 0.000 0.274 222 R C -1.186 175.198 176.300 0.140 0.000 0.987 222 R CA -0.984 55.242 56.100 0.210 0.000 0.908 222 R CB 2.503 32.914 30.300 0.185 0.000 1.213 222 R HN 0.994 nan 8.270 nan 0.000 0.468 223 S N -0.486 115.299 115.700 0.142 0.000 2.648 223 S HA 0.403 4.872 4.470 -0.001 0.000 0.305 223 S C -0.040 174.746 174.600 0.310 0.000 1.094 223 S CA -0.843 57.424 58.200 0.111 0.000 0.983 223 S CB 1.223 64.447 63.200 0.039 0.000 1.101 223 S HN 0.660 nan 8.310 nan 0.000 0.514 224 W N 1.956 123.248 121.300 -0.014 0.000 2.481 224 W HA 0.290 4.949 4.660 -0.001 0.000 0.293 224 W C 1.308 177.828 176.519 0.003 0.000 1.201 224 W CA 0.651 57.997 57.345 0.002 0.000 1.328 224 W CB -1.005 28.460 29.460 0.009 0.000 1.112 224 W HN 0.956 nan 8.180 nan 0.000 0.546 225 S N -1.888 113.952 115.700 0.233 0.000 2.671 225 S HA 0.334 4.803 4.470 -0.001 0.000 0.277 225 S C 0.300 174.946 174.600 0.076 0.000 1.165 225 S CA -0.412 57.865 58.200 0.129 0.000 0.822 225 S CB 1.451 64.726 63.200 0.124 0.000 1.150 225 S HN -0.016 nan 8.310 nan 0.000 0.479 226 L N 1.248 122.503 121.223 0.054 0.000 2.013 226 L HA -0.046 4.294 4.340 -0.001 0.000 0.212 226 L C 2.334 179.215 176.870 0.018 0.000 1.073 226 L CA 2.256 57.116 54.840 0.033 0.000 0.753 226 L CB -1.087 40.990 42.059 0.030 0.000 0.890 226 L HN 0.912 nan 8.230 nan 0.000 0.432 227 E N -0.466 119.748 120.200 0.023 0.000 2.147 227 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 227 E C 1.989 178.578 176.600 -0.019 0.000 1.005 227 E CA 1.106 57.512 56.400 0.009 0.000 0.810 227 E CB -0.522 29.194 29.700 0.026 0.000 0.736 227 E HN 0.759 nan 8.360 nan 0.000 0.460 228 G N 0.425 109.208 108.800 -0.029 0.000 2.534 228 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 228 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 228 G C 1.434 176.255 174.900 -0.133 0.000 1.128 228 G CA 0.041 45.076 45.100 -0.109 0.000 0.784 228 G HN 0.124 nan 8.290 nan 0.000 0.542 229 R N -0.049 120.404 120.500 -0.080 0.000 2.153 229 R HA 0.027 4.366 4.340 -0.001 0.000 0.218 229 R C 0.577 176.823 176.300 -0.089 0.000 1.072 229 R CA 0.425 56.472 56.100 -0.089 0.000 0.990 229 R CB -0.355 29.922 30.300 -0.038 0.000 0.889 229 R HN 0.156 nan 8.270 nan 0.000 0.452 230 T N 0.309 114.825 114.554 -0.064 0.000 2.902 230 T HA 0.215 4.564 4.350 -0.001 0.000 0.301 230 T C 1.080 175.739 174.700 -0.068 0.000 1.012 230 T CA 1.057 63.128 62.100 -0.048 0.000 1.151 230 T CB 1.125 69.976 68.868 -0.029 0.000 0.946 230 T HN 0.583 nan 8.240 nan 0.000 0.542 231 G N 2.747 111.514 108.800 -0.055 0.000 2.175 231 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 231 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 231 G C 0.985 175.823 174.900 -0.104 0.000 0.982 231 G CA 0.589 45.651 45.100 -0.063 0.000 0.641 231 G HN 0.738 nan 8.290 nan 0.000 0.527 232 R N 0.418 120.833 120.500 -0.142 0.000 2.094 232 R HA -0.046 4.294 4.340 -0.001 0.000 0.239 232 R C 2.797 178.987 176.300 -0.183 0.000 1.137 232 R CA 2.796 58.753 56.100 -0.237 0.000 0.943 232 R CB -0.934 29.211 30.300 -0.259 0.000 0.850 232 R HN 0.533 nan 8.270 nan 0.000 0.433 233 G N 0.324 109.073 108.800 -0.084 0.000 2.418 233 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 233 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 233 G C 0.993 175.895 174.900 0.004 0.000 1.158 233 G CA 1.020 46.108 45.100 -0.020 0.000 0.771 233 G HN 0.385 nan 8.290 nan 0.000 0.545 234 D N 0.145 120.549 120.400 0.007 0.000 2.144 234 D HA -0.067 4.572 4.640 -0.001 0.000 0.200 234 D C 2.649 178.957 176.300 0.012 0.000 0.978 234 D CA 1.318 55.341 54.000 0.038 0.000 0.833 234 D CB -0.257 40.563 40.800 0.033 0.000 0.961 234 D HN 0.201 nan 8.370 nan 0.000 0.470 235 T N 0.446 114.976 114.554 -0.041 0.000 2.708 235 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 235 T C 2.171 176.847 174.700 -0.040 0.000 1.037 235 T CA 0.931 62.994 62.100 -0.062 0.000 1.146 235 T CB -0.546 68.246 68.868 -0.126 0.000 0.865 235 T HN 0.251 nan 8.240 nan 0.000 0.435 236 C N 1.448 120.720 119.300 -0.048 0.000 2.429 236 C HA -0.099 4.360 4.460 -0.001 0.000 0.277 236 C C 2.969 178.018 174.990 0.099 0.000 1.262 236 C CA 1.483 60.513 59.018 0.019 0.000 1.733 236 C CB -1.419 26.347 27.740 0.043 0.000 2.010 236 C HN 0.582 nan 8.230 nan 0.000 0.483 237 T N 0.887 115.487 114.554 0.077 0.000 2.708 237 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 237 T C 2.106 176.882 174.700 0.126 0.000 1.037 237 T CA 1.819 63.969 62.100 0.083 0.000 1.146 237 T CB -0.578 68.298 68.868 0.013 0.000 0.865 237 T HN 0.691 nan 8.240 nan 0.000 0.435 238 A N 1.358 124.254 122.820 0.126 0.000 1.933 238 A HA 0.189 4.509 4.320 -0.001 0.000 0.218 238 A C 2.622 180.321 177.584 0.192 0.000 1.175 238 A CA 1.771 53.925 52.037 0.195 0.000 0.628 238 A CB -1.028 18.107 19.000 0.225 0.000 0.814 238 A HN 0.507 nan 8.150 nan 0.000 0.444 239 A N -1.308 121.604 122.820 0.153 0.000 1.930 239 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 239 A C 2.024 179.802 177.584 0.322 0.000 1.175 239 A CA 1.476 53.611 52.037 0.163 0.000 0.627 239 A CB -0.660 18.291 19.000 -0.081 0.000 0.815 239 A HN 0.664 nan 8.150 nan 0.000 0.443 240 F N 0.602 120.654 119.950 0.170 0.000 2.102 240 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 240 F C 1.879 177.795 175.800 0.194 0.000 1.105 240 F CA 1.689 59.803 58.000 0.190 0.000 1.239 240 F CB -0.259 38.803 39.000 0.104 0.000 0.991 240 F HN 0.136 nan 8.300 nan 0.000 0.474 241 L N -0.609 120.759 121.223 0.241 0.000 2.042 241 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 241 L C 2.397 179.329 176.870 0.103 0.000 1.076 241 L CA 1.076 55.986 54.840 0.118 0.000 0.749 241 L CB -0.931 41.213 42.059 0.141 0.000 0.893 241 L HN 0.035 nan 8.230 nan 0.000 0.432 242 V N 0.224 120.252 119.914 0.191 0.000 2.255 242 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 242 V C 2.611 178.743 176.094 0.064 0.000 1.051 242 V CA 2.192 64.621 62.300 0.214 0.000 1.018 242 V CB -1.289 30.671 31.823 0.228 0.000 0.641 242 V HN 0.586 nan 8.190 nan 0.000 0.445 243 G N -1.380 107.416 108.800 -0.006 0.000 2.421 243 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.216 243 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.216 243 G C 1.543 176.283 174.900 -0.266 0.000 1.171 243 G CA 1.058 45.996 45.100 -0.271 0.000 0.775 243 G HN 0.456 nan 8.290 nan 0.000 0.543 244 F N 0.795 120.412 119.950 -0.554 0.000 2.147 244 F HA 0.104 4.630 4.527 -0.000 0.000 0.291 244 F C 2.627 178.120 175.800 -0.513 0.000 1.093 244 F CA 0.913 58.552 58.000 -0.602 0.000 1.263 244 F CB -0.203 38.227 39.000 -0.949 0.000 1.036 244 F HN -0.005 nan 8.300 nan 0.000 0.481 245 V N -0.857 118.666 119.914 -0.652 0.000 2.446 245 V HA -0.167 3.952 4.120 -0.001 0.000 0.244 245 V C 1.938 177.480 176.094 -0.920 0.000 1.039 245 V CA 1.669 63.371 62.300 -0.997 0.000 1.045 245 V CB -0.677 30.377 31.823 -1.282 0.000 0.681 245 V HN 0.213 nan 8.190 nan 0.000 0.459 246 F N 0.113 119.851 119.950 -0.352 0.000 2.500 246 F HA 0.206 4.732 4.527 -0.001 0.000 0.285 246 F C 2.152 177.894 175.800 -0.097 0.000 1.088 246 F CA 0.624 58.466 58.000 -0.262 0.000 1.432 246 F CB -0.103 38.700 39.000 -0.328 0.000 1.131 246 F HN -0.077 nan 8.300 nan 0.000 0.582 247 K N 0.245 120.629 120.400 -0.027 0.000 2.426 247 K HA 0.033 4.353 4.320 -0.001 0.000 0.193 247 K C 0.018 176.523 176.600 -0.157 0.000 1.028 247 K CA 0.206 56.435 56.287 -0.096 0.000 1.047 247 K CB 0.198 32.568 32.500 -0.216 0.000 0.821 247 K HN -0.062 nan 8.250 nan 0.000 0.513 251 I N 1.270 121.842 120.570 0.003 0.000 2.264 251 I HA -0.138 4.032 4.170 -0.001 0.000 0.248 251 I C 2.423 178.355 176.117 -0.308 0.000 1.111 251 I CA 2.165 63.332 61.300 -0.222 0.000 1.382 251 I CB -0.194 37.544 38.000 -0.436 0.000 1.060 251 I HN 0.980 nan 8.210 nan 0.000 0.418 252 E N 0.538 120.493 120.200 -0.408 0.000 2.051 252 E HA -0.255 4.095 4.350 -0.001 0.000 0.192 252 E C 2.005 178.634 176.600 0.048 0.000 0.991 252 E CA 1.077 57.395 56.400 -0.136 0.000 0.799 252 E CB 0.085 29.810 29.700 0.041 0.000 0.748 252 E HN 0.322 nan 8.360 nan 0.000 0.449 253 K N 0.034 120.455 120.400 0.034 0.000 2.148 253 K HA -0.053 4.266 4.320 -0.001 0.000 0.204 253 K C 1.945 178.612 176.600 0.111 0.000 1.050 253 K CA 0.907 57.236 56.287 0.070 0.000 0.942 253 K CB -0.185 32.330 32.500 0.025 0.000 0.724 253 K HN 0.167 nan 8.250 nan 0.000 0.446 254 A N 0.869 123.730 122.820 0.068 0.000 1.930 254 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 254 A C 2.285 180.053 177.584 0.307 0.000 1.175 254 A CA 1.859 53.935 52.037 0.064 0.000 0.627 254 A CB -0.733 18.096 19.000 -0.285 0.000 0.815 254 A HN 0.257 nan 8.150 nan 0.000 0.443 255 T N 0.256 115.022 114.554 0.353 0.000 2.674 255 T HA -0.127 4.222 4.350 -0.001 0.000 0.265 255 T C 1.917 176.785 174.700 0.280 0.000 1.039 255 T CA 1.703 64.030 62.100 0.379 0.000 1.150 255 T CB -0.210 68.829 68.868 0.286 0.000 0.864 255 T HN 0.542 nan 8.240 nan 0.000 0.427 256 K N 0.365 120.905 120.400 0.234 0.000 2.097 256 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 256 K C 2.029 178.765 176.600 0.226 0.000 1.049 256 K CA 1.212 57.619 56.287 0.199 0.000 0.933 256 K CB -0.374 32.228 32.500 0.170 0.000 0.717 256 K HN 0.282 nan 8.250 nan 0.000 0.442 257 F N 1.879 121.891 119.950 0.103 0.000 2.134 257 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 257 F C 2.206 178.072 175.800 0.109 0.000 1.097 257 F CA 1.320 59.370 58.000 0.084 0.000 1.264 257 F CB -0.389 38.641 39.000 0.050 0.000 1.001 257 F HN -0.031 nan 8.300 nan 0.000 0.479 258 A N 0.538 123.444 122.820 0.143 0.000 1.877 258 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 258 A C 2.444 180.059 177.584 0.051 0.000 1.186 258 A CA 1.886 53.965 52.037 0.071 0.000 0.620 258 A CB -1.614 17.569 19.000 0.305 0.000 0.822 258 A HN 0.519 nan 8.150 nan 0.000 0.443 259 A N -0.175 122.740 122.820 0.158 0.000 1.902 259 A HA 0.143 4.463 4.320 -0.001 0.000 0.217 259 A C 2.505 180.167 177.584 0.129 0.000 1.181 259 A CA 2.178 54.370 52.037 0.258 0.000 0.623 259 A CB -1.007 18.112 19.000 0.198 0.000 0.818 259 A HN 1.063 nan 8.150 nan 0.000 0.443 260 A N -0.608 122.229 122.820 0.028 0.000 1.898 260 A HA 0.018 4.337 4.320 -0.001 0.000 0.216 260 A C 2.220 179.731 177.584 -0.121 0.000 1.181 260 A CA 1.733 53.757 52.037 -0.022 0.000 0.620 260 A CB -0.920 18.076 19.000 -0.008 0.000 0.819 260 A HN 0.394 nan 8.150 nan 0.000 0.442 261 V N -0.114 119.638 119.914 -0.269 0.000 2.343 261 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 261 V C 2.738 178.706 176.094 -0.209 0.000 1.051 261 V CA 2.473 64.595 62.300 -0.297 0.000 1.036 261 V CB -1.297 30.254 31.823 -0.452 0.000 0.654 261 V HN 0.613 nan 8.190 nan 0.000 0.451 262 T N -0.381 114.058 114.554 -0.191 0.000 2.746 262 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 262 T C 2.148 176.684 174.700 -0.273 0.000 1.039 262 T CA 1.813 63.746 62.100 -0.280 0.000 1.142 262 T CB -0.292 68.314 68.868 -0.436 0.000 0.866 262 T HN 0.482 nan 8.240 nan 0.000 0.444 263 S N 1.217 116.833 115.700 -0.139 0.000 2.370 263 S HA -0.128 4.341 4.470 -0.001 0.000 0.226 263 S C 2.495 176.994 174.600 -0.168 0.000 1.033 263 S CA 1.411 59.555 58.200 -0.093 0.000 1.011 263 S CB -0.603 62.616 63.200 0.033 0.000 0.852 263 S HN 0.579 nan 8.310 nan 0.000 0.457 264 V N 0.262 120.081 119.914 -0.158 0.000 2.427 264 V HA 0.028 4.147 4.120 -0.001 0.000 0.248 264 V C 1.323 177.266 176.094 -0.251 0.000 1.051 264 V CA 1.036 63.231 62.300 -0.176 0.000 1.048 264 V CB -0.672 31.092 31.823 -0.099 0.000 0.666 264 V HN 0.230 nan 8.190 nan 0.000 0.456 268 H N -1.750 117.154 119.070 -0.276 0.000 3.014 268 H HA 0.540 5.096 4.556 -0.001 0.000 0.337 268 H C -3.256 172.018 175.328 -0.090 0.000 1.320 268 H CA -2.360 53.608 56.048 -0.133 0.000 1.128 268 H CB 0.836 30.516 29.762 -0.136 0.000 1.862 268 H HN -0.293 nan 8.280 nan 0.000 0.536 269 P HA 0.341 nan 4.420 nan 0.000 0.272 269 P C 0.665 178.029 177.300 0.107 0.000 1.230 269 P CA 1.399 64.521 63.100 0.037 0.000 0.788 269 P CB 0.531 32.255 31.700 0.039 0.000 0.949 270 G N 1.256 110.066 108.800 0.017 0.000 2.782 270 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.228 270 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.228 270 G C -2.871 172.062 174.900 0.055 0.000 1.372 270 G CA -0.730 44.387 45.100 0.029 0.000 0.862 270 G HN 0.566 nan 8.290 nan 0.000 0.547 271 P HA 0.427 nan 4.420 nan 0.000 0.274 271 P C 0.448 177.853 177.300 0.175 0.000 1.246 271 P CA -0.656 62.504 63.100 0.099 0.000 0.795 271 P CB 0.623 32.415 31.700 0.153 0.000 1.006 272 L N 1.569 122.846 121.223 0.090 0.000 2.573 272 L HA -0.046 4.293 4.340 -0.001 0.000 0.290 272 L C 0.608 177.545 176.870 0.112 0.000 1.247 272 L CA 1.171 56.066 54.840 0.092 0.000 0.876 272 L CB -0.279 41.787 42.059 0.012 0.000 1.123 272 L HN 0.337 nan 8.230 nan 0.000 0.505 273 R N 3.651 124.203 120.500 0.087 0.000 2.787 273 R HA 0.376 4.715 4.340 -0.001 0.000 0.271 273 R C 0.819 177.119 176.300 0.000 0.000 0.993 273 R CA -0.847 55.262 56.100 0.016 0.000 0.993 273 R CB 1.108 31.352 30.300 -0.093 0.000 1.155 273 R HN 0.628 nan 8.270 nan 0.000 0.486 274 R N 1.507 122.001 120.500 -0.009 0.000 2.091 274 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 274 R C 1.345 177.639 176.300 -0.010 0.000 1.136 274 R CA 1.963 58.058 56.100 -0.009 0.000 0.959 274 R CB 0.103 30.395 30.300 -0.014 0.000 0.856 274 R HN 0.631 nan 8.270 nan 0.000 0.437 275 E N 0.297 120.483 120.200 -0.025 0.000 2.331 275 E HA -0.202 4.148 4.350 -0.001 0.000 0.199 275 E C 0.780 177.367 176.600 -0.022 0.000 1.008 275 E CA 1.022 57.405 56.400 -0.028 0.000 0.843 275 E CB -0.196 29.475 29.700 -0.048 0.000 0.761 275 E HN 0.468 nan 8.360 nan 0.000 0.507 276 D N 0.868 121.257 120.400 -0.018 0.000 2.289 276 D HA 0.046 4.686 4.640 -0.001 0.000 0.207 276 D C 2.195 178.496 176.300 0.001 0.000 0.966 276 D CA 0.210 54.207 54.000 -0.005 0.000 0.868 276 D CB -0.034 40.780 40.800 0.024 0.000 0.943 276 D HN 0.203 nan 8.370 nan 0.000 0.514 277 L N 0.807 122.035 121.223 0.009 0.000 2.079 277 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 277 L C 2.411 179.300 176.870 0.033 0.000 1.081 277 L CA 1.061 55.915 54.840 0.023 0.000 0.752 277 L CB -0.367 41.711 42.059 0.031 0.000 0.896 277 L HN -0.039 nan 8.230 nan 0.000 0.433 278 E N 0.835 121.051 120.200 0.027 0.000 2.160 278 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 278 E C 1.998 178.620 176.600 0.037 0.000 0.991 278 E CA 1.505 57.924 56.400 0.033 0.000 0.810 278 E CB -0.074 29.643 29.700 0.028 0.000 0.742 278 E HN 0.404 nan 8.360 nan 0.000 0.466 279 A N -0.172 122.664 122.820 0.028 0.000 2.167 279 A HA 0.066 4.385 4.320 -0.001 0.000 0.214 279 A C 2.076 179.679 177.584 0.031 0.000 1.151 279 A CA 0.452 52.508 52.037 0.030 0.000 0.735 279 A CB -0.474 18.537 19.000 0.018 0.000 0.802 279 A HN 0.334 nan 8.150 nan 0.000 0.467 280 I N -0.258 120.331 120.570 0.030 0.000 2.179 280 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 280 I C 1.355 177.518 176.117 0.076 0.000 1.088 280 I CA 0.673 61.991 61.300 0.031 0.000 1.357 280 I CB -0.219 37.806 38.000 0.041 0.000 1.051 280 I HN 0.179 nan 8.210 nan 0.000 0.409 281 S N 0.000 115.755 115.700 0.092 0.000 2.498 281 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 281 S CA 0.000 58.256 58.200 0.093 0.000 1.107 281 S CB 0.000 63.254 63.200 0.090 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517