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 1tvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVEKLTVSGN QILAGGENTS FAGPSLFWSN TGWGAEKFYT AETVAKAKTE DATA SEQUENCE FNATLIRAAI GHGTSTGGSL NFDWEGNMSR LDTVVNAAIA EDMYVIIDFH DATA SEQUENCE SHEAHTDQAT AVRFFEDVAT KYGQYDNVIY EIYNEPLQIS WVNDIKPYAE DATA SEQUENCE TVIDKIRAID PDNLIVVGTP TWSQDVDVAS QNPIDRANIA YTLHFYAGTH DATA SEQUENCE GQSYRNKAQT ALDNGIALFA TEWGTVNADG NGGVNINETD AWMAFFKTNN DATA SEQUENCE ISHANWALND KNEGASLFTP GGSWNSLTSS GSKVKEIIQG WGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.534 177.584 -0.083 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 V N -1.623 118.210 119.914 -0.135 0.000 3.103 2 V HA 0.847 4.967 4.120 0.000 0.000 0.318 2 V C -0.137 175.925 176.094 -0.053 0.000 1.114 2 V CA -0.989 61.178 62.300 -0.222 0.000 1.020 2 V CB 1.618 33.032 31.823 -0.681 0.000 1.085 2 V HN 0.840 nan 8.190 nan 0.000 0.446 3 E N 0.865 121.101 120.200 0.059 0.000 2.373 3 E HA 0.308 4.659 4.350 0.000 0.000 0.263 3 E C -0.547 176.173 176.600 0.199 0.000 1.073 3 E CA -0.393 56.094 56.400 0.145 0.000 0.894 3 E CB 1.017 30.838 29.700 0.202 0.000 1.008 3 E HN 0.588 nan 8.360 nan 0.000 0.420 4 K N 1.651 122.141 120.400 0.151 0.000 2.350 4 K HA 0.213 4.533 4.320 0.000 0.000 0.279 4 K C -0.075 176.615 176.600 0.151 0.000 1.027 4 K CA -0.093 56.282 56.287 0.146 0.000 0.969 4 K CB 0.454 33.015 32.500 0.102 0.000 0.954 4 K HN 0.229 nan 8.250 nan 0.000 0.474 5 L N 3.184 124.489 121.223 0.136 0.000 2.275 5 L HA 0.328 4.668 4.340 0.000 0.000 0.288 5 L C 0.441 177.367 176.870 0.094 0.000 1.046 5 L CA -0.440 54.462 54.840 0.103 0.000 0.805 5 L CB 1.238 43.323 42.059 0.043 0.000 1.193 5 L HN 0.813 nan 8.230 nan 0.000 0.426 6 T N -0.117 114.491 114.554 0.090 0.000 2.865 6 T HA 0.734 5.084 4.350 0.000 0.000 0.294 6 T C -0.645 174.101 174.700 0.076 0.000 1.119 6 T CA -0.770 61.377 62.100 0.078 0.000 1.007 6 T CB 2.135 71.044 68.868 0.069 0.000 1.225 6 T HN 0.131 nan 8.240 nan 0.000 0.515 7 V N 1.269 121.225 119.914 0.070 0.000 2.604 7 V HA 0.795 4.915 4.120 0.000 0.000 0.305 7 V C -0.312 175.820 176.094 0.062 0.000 1.043 7 V CA -0.671 61.672 62.300 0.072 0.000 0.888 7 V CB 1.744 33.617 31.823 0.083 0.000 0.995 7 V HN 1.107 nan 8.190 nan 0.000 0.429 8 S N 3.133 118.866 115.700 0.056 0.000 2.779 8 S HA 0.691 5.161 4.470 0.000 0.000 0.293 8 S C 0.229 174.854 174.600 0.043 0.000 1.150 8 S CA 0.591 58.819 58.200 0.046 0.000 1.057 8 S CB 0.716 63.940 63.200 0.038 0.000 1.021 8 S HN 1.956 nan 8.310 nan 0.000 0.485 9 G N 5.221 114.048 108.800 0.045 0.000 2.550 9 G HA2 -0.335 3.625 3.960 0.000 0.000 0.277 9 G HA3 -0.335 3.625 3.960 0.000 0.000 0.277 9 G C 0.247 175.176 174.900 0.048 0.000 1.190 9 G CA 0.543 45.666 45.100 0.038 0.000 0.971 9 G HN 1.331 nan 8.290 nan 0.000 0.559 10 N N 1.204 119.925 118.700 0.035 0.000 2.313 10 N HA 0.193 4.933 4.740 0.000 0.000 0.207 10 N C 0.520 176.049 175.510 0.032 0.000 1.141 10 N CA 0.761 53.835 53.050 0.039 0.000 0.830 10 N CB 0.336 38.835 38.487 0.021 0.000 1.008 10 N HN 0.838 nan 8.380 nan 0.000 0.481 11 Q N 0.192 120.011 119.800 0.031 0.000 2.309 11 Q HA 0.465 4.806 4.340 0.000 0.000 0.264 11 Q C -0.637 175.385 176.000 0.037 0.000 1.008 11 Q CA -0.654 55.161 55.803 0.020 0.000 0.853 11 Q CB 2.449 31.192 28.738 0.008 0.000 1.314 11 Q HN 0.212 nan 8.270 nan 0.000 0.448 12 I N 3.430 124.018 120.570 0.030 0.000 2.304 12 I HA 0.248 4.419 4.170 0.000 0.000 0.291 12 I C -0.565 175.585 176.117 0.056 0.000 1.018 12 I CA -0.376 60.957 61.300 0.055 0.000 1.260 12 I CB 0.624 38.659 38.000 0.059 0.000 1.390 12 I HN 0.344 nan 8.210 nan 0.000 0.475 13 L N 6.160 127.427 121.223 0.074 0.000 2.334 13 L HA 0.715 5.055 4.340 0.000 0.000 0.275 13 L C 0.153 177.100 176.870 0.128 0.000 1.036 13 L CA -0.675 54.214 54.840 0.082 0.000 0.807 13 L CB 1.638 43.737 42.059 0.067 0.000 1.231 13 L HN 0.599 nan 8.230 nan 0.000 0.438 14 A N 1.326 124.245 122.820 0.165 0.000 2.285 14 A HA 0.602 4.923 4.320 0.000 0.000 0.310 14 A C 0.681 178.372 177.584 0.178 0.000 1.266 14 A CA 0.092 52.272 52.037 0.238 0.000 0.832 14 A CB 0.862 20.128 19.000 0.444 0.000 1.163 14 A HN 1.025 nan 8.150 nan 0.000 0.499 15 G N 1.342 110.229 108.800 0.145 0.000 2.198 15 G HA2 0.129 4.090 3.960 0.000 0.000 0.260 15 G HA3 0.129 4.090 3.960 0.000 0.000 0.260 15 G C 1.561 176.512 174.900 0.085 0.000 1.025 15 G CA 1.156 46.321 45.100 0.109 0.000 0.769 15 G HN 2.762 nan 8.290 nan 0.000 0.507 16 G N -1.690 107.158 108.800 0.081 0.000 2.179 16 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 16 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 16 G C 0.061 174.993 174.900 0.053 0.000 0.977 16 G CA 1.071 46.207 45.100 0.061 0.000 0.641 16 G HN 1.050 nan 8.290 nan 0.000 0.533 17 E N 0.348 120.586 120.200 0.063 0.000 2.227 17 E HA 0.348 4.698 4.350 0.000 0.000 0.268 17 E C -0.421 176.201 176.600 0.036 0.000 0.907 17 E CA -1.014 55.413 56.400 0.045 0.000 0.786 17 E CB 0.839 30.567 29.700 0.046 0.000 1.191 17 E HN 0.210 nan 8.360 nan 0.000 0.411 18 N N 1.717 120.422 118.700 0.008 0.000 2.475 18 N HA 0.122 4.862 4.740 0.000 0.000 0.267 18 N C -0.344 175.137 175.510 -0.049 0.000 1.169 18 N CA 0.580 53.620 53.050 -0.017 0.000 0.947 18 N CB 1.449 39.919 38.487 -0.028 0.000 1.061 18 N HN 0.409 nan 8.380 nan 0.000 0.466 19 T N -0.508 113.994 114.554 -0.087 0.000 2.663 19 T HA 0.446 4.796 4.350 0.000 0.000 0.305 19 T C -1.584 172.934 174.700 -0.304 0.000 1.660 19 T CA -0.605 61.378 62.100 -0.195 0.000 0.976 19 T CB 0.671 69.412 68.868 -0.211 0.000 1.705 19 T HN 0.549 nan 8.240 nan 0.000 0.494 20 S N 0.428 115.842 115.700 -0.477 0.000 2.638 20 S HA 0.904 5.374 4.470 0.000 0.000 0.274 20 S C -1.891 172.294 174.600 -0.691 0.000 1.157 20 S CA -0.804 57.144 58.200 -0.421 0.000 0.826 20 S CB 1.470 64.707 63.200 0.062 0.000 1.139 20 S HN 0.551 nan 8.310 nan 0.000 0.474 21 F N -0.053 119.919 119.950 0.036 0.000 2.588 21 F HA 0.887 5.414 4.527 0.000 0.000 0.314 21 F C 0.251 175.789 175.800 -0.437 0.000 1.069 21 F CA -0.591 57.390 58.000 -0.032 0.000 0.931 21 F CB 2.302 41.311 39.000 0.015 0.000 1.260 21 F HN 1.040 nan 8.300 nan 0.000 0.465 22 A N 0.812 123.464 122.820 -0.281 0.000 2.435 22 A HA 0.981 5.302 4.320 0.000 0.000 0.304 22 A C -0.542 176.967 177.584 -0.125 0.000 1.064 22 A CA -0.212 51.453 52.037 -0.620 0.000 0.727 22 A CB 1.689 20.076 19.000 -1.023 0.000 1.284 22 A HN 1.252 nan 8.150 nan 0.000 0.415 23 G N 0.498 109.262 108.800 -0.060 0.000 2.495 23 G HA2 0.748 4.708 3.960 0.000 0.000 0.294 23 G HA3 0.748 4.708 3.960 0.000 0.000 0.294 23 G C -3.536 171.421 174.900 0.095 0.000 1.397 23 G CA -0.826 44.324 45.100 0.084 0.000 0.790 23 G HN 0.589 nan 8.290 nan 0.000 0.486 24 P HA 0.473 nan 4.420 nan 0.000 0.287 24 P C -0.679 176.579 177.300 -0.071 0.000 1.270 24 P CA -0.389 62.699 63.100 -0.019 0.000 0.844 24 P CB 2.192 33.852 31.700 -0.067 0.000 1.068 25 S N 1.964 117.589 115.700 -0.124 0.000 2.462 25 S HA 0.437 4.907 4.470 0.000 0.000 0.294 25 S C 0.085 174.514 174.600 -0.284 0.000 1.144 25 S CA -0.693 57.443 58.200 -0.107 0.000 1.088 25 S CB -0.305 62.928 63.200 0.056 0.000 1.009 25 S HN 0.256 nan 8.310 nan 0.000 0.484 26 L N 4.186 125.233 121.223 -0.293 0.000 2.464 26 L HA 0.384 4.724 4.340 0.000 0.000 0.264 26 L C 0.484 177.108 176.870 -0.410 0.000 1.199 26 L CA -0.423 54.181 54.840 -0.393 0.000 0.818 26 L CB 0.284 42.019 42.059 -0.540 0.000 1.102 26 L HN 0.678 nan 8.230 nan 0.000 0.473 27 F N 0.098 119.701 119.950 -0.579 0.000 2.368 27 F HA 0.231 4.758 4.527 0.000 0.000 0.308 27 F C -0.289 175.485 175.800 -0.042 0.000 1.198 27 F CA -0.735 56.867 58.000 -0.663 0.000 1.130 27 F CB 0.448 39.229 39.000 -0.365 0.000 1.300 27 F HN 0.221 nan 8.300 nan 0.000 0.537 28 W N 1.927 122.964 121.300 -0.438 0.000 2.484 28 W HA 0.010 4.670 4.660 0.000 0.000 0.337 28 W C 1.557 178.035 176.519 -0.069 0.000 1.214 28 W CA 0.776 57.936 57.345 -0.308 0.000 1.296 28 W CB -0.069 29.139 29.460 -0.420 0.000 1.174 28 W HN 0.522 nan 8.180 nan 0.000 0.564 29 S N 1.051 116.751 115.700 -0.001 0.000 2.562 29 S HA -0.055 4.415 4.470 0.000 0.000 0.221 29 S C 0.323 174.748 174.600 -0.291 0.000 0.975 29 S CA -0.218 57.758 58.200 -0.373 0.000 0.918 29 S CB -0.509 62.300 63.200 -0.652 0.000 0.772 29 S HN 0.536 nan 8.310 nan 0.000 0.531 30 N N 3.127 121.640 118.700 -0.312 0.000 2.225 30 N HA 0.023 4.763 4.740 0.000 0.000 0.257 30 N C -0.361 174.990 175.510 -0.265 0.000 1.252 30 N CA 0.685 53.434 53.050 -0.502 0.000 0.833 30 N CB -0.081 37.558 38.487 -1.413 0.000 1.068 30 N HN 0.177 nan 8.380 nan 0.000 0.468 31 T N 1.469 115.921 114.554 -0.170 0.000 2.853 31 T HA 0.370 4.721 4.350 0.000 0.000 0.298 31 T C 1.451 176.208 174.700 0.094 0.000 0.978 31 T CA 0.777 62.860 62.100 -0.028 0.000 1.152 31 T CB 0.286 69.148 68.868 -0.011 0.000 0.914 31 T HN 0.731 nan 8.240 nan 0.000 0.539 32 G N 2.707 111.599 108.800 0.153 0.000 2.175 32 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 32 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 32 G C 0.526 175.638 174.900 0.353 0.000 0.982 32 G CA -0.288 44.942 45.100 0.217 0.000 0.641 32 G HN 0.725 nan 8.290 nan 0.000 0.527 33 W N 0.788 122.104 121.300 0.027 0.000 3.353 33 W HA 0.498 5.158 4.660 0.000 0.000 0.304 33 W C 1.839 178.438 176.519 0.133 0.000 1.273 33 W CA -0.083 57.314 57.345 0.087 0.000 1.773 33 W CB -0.248 29.289 29.460 0.128 0.000 1.095 33 W HN 1.247 nan 8.180 nan 0.000 0.676 34 G N 0.220 109.184 108.800 0.272 0.000 2.184 34 G HA2 -0.257 3.704 3.960 0.000 0.000 0.264 34 G HA3 -0.257 3.704 3.960 0.000 0.000 0.264 34 G C 1.058 176.081 174.900 0.205 0.000 0.975 34 G CA 0.491 45.690 45.100 0.164 0.000 0.642 34 G HN 0.493 nan 8.290 nan 0.000 0.536 35 A N -0.538 122.486 122.820 0.341 0.000 2.431 35 A HA 0.606 4.926 4.320 0.000 0.000 0.239 35 A C 1.591 179.448 177.584 0.455 0.000 1.230 35 A CA 1.261 53.602 52.037 0.507 0.000 0.928 35 A CB 0.093 19.469 19.000 0.626 0.000 1.006 35 A HN 0.408 nan 8.150 nan 0.000 0.520 36 E N 1.463 121.799 120.200 0.226 0.000 2.118 36 E HA -0.251 4.100 4.350 0.000 0.000 0.195 36 E C 1.841 178.527 176.600 0.143 0.000 0.992 36 E CA 1.681 58.152 56.400 0.118 0.000 0.804 36 E CB -0.335 29.372 29.700 0.012 0.000 0.741 36 E HN 0.812 nan 8.360 nan 0.000 0.458 37 K N 0.306 120.697 120.400 -0.016 0.000 2.360 37 K HA -0.139 4.181 4.320 0.000 0.000 0.201 37 K C 1.241 177.695 176.600 -0.243 0.000 1.046 37 K CA 1.291 57.463 56.287 -0.192 0.000 0.940 37 K CB -0.268 32.000 32.500 -0.387 0.000 0.748 37 K HN 0.165 nan 8.250 nan 0.000 0.465 38 F N 0.037 120.075 119.950 0.147 0.000 2.743 38 F HA 0.112 4.639 4.527 0.000 0.000 0.297 38 F C 0.324 176.147 175.800 0.038 0.000 1.131 38 F CA -0.434 57.609 58.000 0.073 0.000 1.426 38 F CB 0.080 39.081 39.000 0.002 0.000 1.116 38 F HN -0.120 nan 8.300 nan 0.000 0.583 39 Y N 1.815 122.198 120.300 0.139 0.000 2.734 39 Y HA 0.188 4.739 4.550 0.000 0.000 0.353 39 Y C 0.823 176.750 175.900 0.046 0.000 1.244 39 Y CA -0.751 57.398 58.100 0.081 0.000 1.950 39 Y CB -1.021 37.470 38.460 0.051 0.000 2.028 39 Y HN -0.106 nan 8.280 nan 0.000 0.421 40 T N -3.643 110.979 114.554 0.113 0.000 2.906 40 T HA 0.689 5.039 4.350 0.000 0.000 0.295 40 T C 1.043 175.768 174.700 0.040 0.000 1.075 40 T CA -0.467 61.677 62.100 0.073 0.000 1.005 40 T CB 1.720 70.625 68.868 0.062 0.000 1.136 40 T HN 0.213 nan 8.240 nan 0.000 0.498 41 A N 0.692 123.524 122.820 0.020 0.000 1.933 41 A HA -0.030 4.290 4.320 0.000 0.000 0.218 41 A C 2.150 179.732 177.584 -0.003 0.000 1.175 41 A CA 1.194 53.228 52.037 -0.004 0.000 0.628 41 A CB -0.809 18.183 19.000 -0.013 0.000 0.814 41 A HN 0.875 nan 8.150 nan 0.000 0.444 42 E N -0.414 119.796 120.200 0.016 0.000 2.110 42 E HA -0.124 4.227 4.350 0.000 0.000 0.193 42 E C 2.073 178.706 176.600 0.054 0.000 0.988 42 E CA 1.629 58.040 56.400 0.019 0.000 0.804 42 E CB -0.752 28.966 29.700 0.031 0.000 0.745 42 E HN 0.574 nan 8.360 nan 0.000 0.458 43 T N 1.251 115.879 114.554 0.125 0.000 2.746 43 T HA -0.090 4.260 4.350 0.000 0.000 0.267 43 T C 2.145 176.920 174.700 0.124 0.000 1.039 43 T CA 1.089 63.338 62.100 0.248 0.000 1.142 43 T CB -0.128 68.898 68.868 0.265 0.000 0.866 43 T HN -0.031 nan 8.240 nan 0.000 0.444 44 V N 1.658 121.586 119.914 0.024 0.000 2.307 44 V HA -0.149 3.971 4.120 0.000 0.000 0.245 44 V C 2.872 178.914 176.094 -0.086 0.000 1.045 44 V CA 1.665 63.944 62.300 -0.036 0.000 1.024 44 V CB -1.205 30.585 31.823 -0.055 0.000 0.651 44 V HN 0.511 nan 8.190 nan 0.000 0.449 45 A N -0.384 122.382 122.820 -0.091 0.000 1.908 45 A HA -0.212 4.108 4.320 0.000 0.000 0.218 45 A C 2.296 179.743 177.584 -0.229 0.000 1.181 45 A CA 1.711 53.672 52.037 -0.128 0.000 0.627 45 A CB -0.407 18.533 19.000 -0.101 0.000 0.818 45 A HN 0.415 nan 8.150 nan 0.000 0.445 46 K N -0.285 119.915 120.400 -0.332 0.000 2.148 46 K HA 0.017 4.337 4.320 0.000 0.000 0.204 46 K C 2.239 178.234 176.600 -1.009 0.000 1.050 46 K CA 1.098 56.940 56.287 -0.742 0.000 0.942 46 K CB -0.578 31.283 32.500 -1.065 0.000 0.724 46 K HN 0.458 nan 8.250 nan 0.000 0.446 47 A N 1.867 124.298 122.820 -0.648 0.000 1.933 47 A HA -0.214 4.106 4.320 0.000 0.000 0.218 47 A C 2.196 179.626 177.584 -0.257 0.000 1.175 47 A CA 1.879 53.634 52.037 -0.470 0.000 0.628 47 A CB -0.321 18.625 19.000 -0.090 0.000 0.814 47 A HN 0.304 nan 8.150 nan 0.000 0.444 48 K N -0.493 119.792 120.400 -0.191 0.000 2.031 48 K HA -0.128 4.192 4.320 0.000 0.000 0.205 48 K C 2.142 178.688 176.600 -0.089 0.000 1.049 48 K CA 1.944 58.179 56.287 -0.087 0.000 0.939 48 K CB -0.306 32.149 32.500 -0.075 0.000 0.717 48 K HN 0.589 nan 8.250 nan 0.000 0.438 49 T N -1.244 113.208 114.554 -0.169 0.000 2.942 49 T HA 0.019 4.370 4.350 0.000 0.000 0.265 49 T C 1.581 176.219 174.700 -0.103 0.000 1.062 49 T CA 0.600 62.624 62.100 -0.126 0.000 1.139 49 T CB 0.004 68.784 68.868 -0.147 0.000 0.883 49 T HN 0.158 nan 8.240 nan 0.000 0.468 50 E N 0.301 120.373 120.200 -0.213 0.000 2.122 50 E HA 0.126 4.476 4.350 0.000 0.000 0.190 50 E C 1.096 177.913 176.600 0.362 0.000 0.977 50 E CA 0.753 57.135 56.400 -0.030 0.000 0.820 50 E CB -0.041 29.481 29.700 -0.297 0.000 0.770 50 E HN 0.531 nan 8.360 nan 0.000 0.462 51 F N 0.367 120.286 119.950 -0.052 0.000 2.682 51 F HA 0.233 4.761 4.527 0.000 0.000 0.308 51 F C 0.299 176.138 175.800 0.066 0.000 1.093 51 F CA -0.536 57.504 58.000 0.065 0.000 1.244 51 F CB 0.040 39.120 39.000 0.134 0.000 1.052 51 F HN -0.136 nan 8.300 nan 0.000 0.573 52 N N 0.035 118.857 118.700 0.203 0.000 2.776 52 N HA -0.176 4.565 4.740 0.000 0.000 0.250 52 N C 0.234 175.850 175.510 0.176 0.000 1.112 52 N CA 0.763 53.904 53.050 0.152 0.000 0.733 52 N CB -1.541 37.035 38.487 0.148 0.000 1.097 52 N HN 0.230 nan 8.380 nan 0.000 0.558 53 A N 0.172 123.099 122.820 0.178 0.000 2.498 53 A HA 0.396 4.717 4.320 0.000 0.000 0.239 53 A C 1.480 179.142 177.584 0.131 0.000 1.068 53 A CA 0.930 53.066 52.037 0.165 0.000 0.766 53 A CB 0.214 19.296 19.000 0.136 0.000 1.003 53 A HN 0.446 nan 8.150 nan 0.000 0.497 54 T N -1.042 113.617 114.554 0.175 0.000 3.054 54 T HA 0.440 4.790 4.350 0.000 0.000 0.255 54 T C 0.051 174.852 174.700 0.168 0.000 1.035 54 T CA 0.566 62.783 62.100 0.196 0.000 0.941 54 T CB -0.874 68.232 68.868 0.397 0.000 1.026 54 T HN 1.292 nan 8.240 nan 0.000 0.533 55 L N -1.820 119.492 121.223 0.147 0.000 2.568 55 L HA 0.867 5.207 4.340 0.000 0.000 0.257 55 L C -1.575 175.341 176.870 0.076 0.000 1.024 55 L CA -1.595 53.328 54.840 0.139 0.000 0.854 55 L CB 1.902 44.087 42.059 0.211 0.000 1.460 55 L HN 0.089 nan 8.230 nan 0.000 0.409 56 I N 0.459 121.056 120.570 0.044 0.000 2.692 56 I HA 0.588 4.759 4.170 0.000 0.000 0.293 56 I C -1.304 174.808 176.117 -0.009 0.000 1.200 56 I CA -0.599 60.699 61.300 -0.003 0.000 1.036 56 I CB 1.906 39.878 38.000 -0.046 0.000 1.258 56 I HN 0.932 nan 8.210 nan 0.000 0.421 57 R N 5.964 126.453 120.500 -0.019 0.000 2.338 57 R HA 0.787 5.127 4.340 0.000 0.000 0.317 57 R C -1.153 175.126 176.300 -0.035 0.000 0.968 57 R CA -0.466 55.633 56.100 -0.000 0.000 0.849 57 R CB 1.645 31.971 30.300 0.042 0.000 1.128 57 R HN 0.686 nan 8.270 nan 0.000 0.448 58 A N 3.565 126.396 122.820 0.018 0.000 2.280 58 A HA 0.537 4.857 4.320 0.000 0.000 0.320 58 A C -0.237 177.438 177.584 0.152 0.000 1.366 58 A CA -0.540 51.553 52.037 0.093 0.000 0.938 58 A CB 0.962 20.051 19.000 0.149 0.000 1.157 58 A HN 0.811 nan 8.150 nan 0.000 0.536 59 A N 4.417 127.313 122.820 0.125 0.000 2.807 59 A HA 0.510 4.831 4.320 0.000 0.000 0.307 59 A C 0.063 177.611 177.584 -0.060 0.000 1.532 59 A CA -0.351 51.646 52.037 -0.067 0.000 1.215 59 A CB -0.581 18.170 19.000 -0.415 0.000 1.127 59 A HN 0.633 nan 8.150 nan 0.000 0.543 60 I N 2.769 123.336 120.570 -0.004 0.000 2.347 60 I HA 0.120 4.290 4.170 0.000 0.000 0.294 60 I C 1.253 177.261 176.117 -0.183 0.000 1.090 60 I CA -0.169 61.072 61.300 -0.098 0.000 1.314 60 I CB -0.184 37.783 38.000 -0.055 0.000 1.423 60 I HN 0.556 nan 8.210 nan 0.000 0.503 61 G N 6.448 115.175 108.800 -0.123 0.000 2.353 61 G HA2 0.015 3.975 3.960 0.000 0.000 0.239 61 G HA3 0.015 3.975 3.960 0.000 0.000 0.239 61 G C -0.234 174.594 174.900 -0.120 0.000 1.295 61 G CA -0.023 45.077 45.100 0.000 0.000 0.884 61 G HN 0.801 nan 8.290 nan 0.000 0.537 62 H N 0.800 119.729 119.070 -0.236 0.000 2.717 62 H HA 0.632 5.188 4.556 0.000 0.000 0.366 62 H C -0.232 175.020 175.328 -0.127 0.000 1.132 62 H CA -0.160 55.661 56.048 -0.377 0.000 1.180 62 H CB 2.245 31.366 29.762 -1.069 0.000 1.678 62 H HN 1.032 nan 8.280 nan 0.000 0.537 63 G N 1.929 110.171 108.800 -0.931 0.000 2.169 63 G HA2 -0.033 3.927 3.960 0.000 0.000 0.286 63 G HA3 -0.033 3.927 3.960 0.000 0.000 0.286 63 G C 0.660 175.413 174.900 -0.245 0.000 1.742 63 G CA -0.003 44.775 45.100 -0.537 0.000 0.904 63 G HN 0.652 nan 8.290 nan 0.000 0.735 64 T N -1.374 113.062 114.554 -0.197 0.000 2.881 64 T HA 0.035 4.385 4.350 0.000 0.000 0.270 64 T C 1.536 176.311 174.700 0.124 0.000 1.068 64 T CA 1.898 63.956 62.100 -0.070 0.000 1.131 64 T CB 0.078 68.917 68.868 -0.049 0.000 0.871 64 T HN 0.609 nan 8.240 nan 0.000 0.479 65 S N 0.572 116.375 115.700 0.172 0.000 2.843 65 S HA 0.285 4.756 4.470 0.000 0.000 0.249 65 S C -0.256 174.449 174.600 0.174 0.000 1.047 65 S CA -0.594 57.744 58.200 0.229 0.000 1.042 65 S CB 0.809 64.084 63.200 0.124 0.000 0.936 65 S HN 0.459 nan 8.310 nan 0.000 0.531 66 T N 2.467 117.150 114.554 0.214 0.000 2.788 66 T HA 0.464 4.814 4.350 0.000 0.000 0.296 66 T C 0.673 175.409 174.700 0.060 0.000 1.009 66 T CA -0.500 61.678 62.100 0.130 0.000 0.949 66 T CB 1.202 70.118 68.868 0.080 0.000 0.946 66 T HN 0.350 nan 8.240 nan 0.000 0.453 67 G N 1.102 109.886 108.800 -0.027 0.000 2.321 67 G HA2 0.376 4.337 3.960 0.000 0.000 0.237 67 G HA3 0.376 4.337 3.960 0.000 0.000 0.237 67 G C 1.191 176.049 174.900 -0.070 0.000 1.282 67 G CA 0.190 45.150 45.100 -0.233 0.000 0.886 67 G HN 1.299 nan 8.290 nan 0.000 0.528 68 G N 0.630 109.323 108.800 -0.178 0.000 2.168 68 G HA2 -0.191 3.769 3.960 0.000 0.000 0.263 68 G HA3 -0.191 3.769 3.960 0.000 0.000 0.263 68 G C 0.957 175.786 174.900 -0.117 0.000 0.977 68 G CA 1.310 46.356 45.100 -0.089 0.000 0.659 68 G HN 1.942 nan 8.290 nan 0.000 0.533 69 S N -0.852 114.845 115.700 -0.005 0.000 2.640 69 S HA 0.602 5.072 4.470 0.000 0.000 0.262 69 S C 1.694 176.333 174.600 0.065 0.000 1.232 69 S CA -0.037 58.144 58.200 -0.031 0.000 0.988 69 S CB 0.820 64.020 63.200 0.000 0.000 1.034 69 S HN 0.414 nan 8.310 nan 0.000 0.569 70 L N 0.988 122.221 121.223 0.017 0.000 2.187 70 L HA -0.134 4.206 4.340 0.000 0.000 0.213 70 L C 2.438 179.468 176.870 0.265 0.000 1.100 70 L CA 1.126 56.028 54.840 0.103 0.000 0.765 70 L CB -0.753 41.352 42.059 0.078 0.000 0.904 70 L HN 0.681 nan 8.230 nan 0.000 0.437 71 N N -0.720 118.061 118.700 0.135 0.000 2.396 71 N HA -0.105 4.636 4.740 0.000 0.000 0.180 71 N C 1.456 176.790 175.510 -0.294 0.000 1.028 71 N CA 1.293 54.300 53.050 -0.073 0.000 0.893 71 N CB 0.097 38.424 38.487 -0.267 0.000 0.967 71 N HN 0.340 nan 8.380 nan 0.000 0.440 72 F N -0.141 119.851 119.950 0.071 0.000 2.653 72 F HA 0.199 4.726 4.527 0.000 0.000 0.288 72 F C 0.396 176.241 175.800 0.074 0.000 1.121 72 F CA -0.135 57.900 58.000 0.058 0.000 1.384 72 F CB 0.639 39.656 39.000 0.027 0.000 1.115 72 F HN -0.225 nan 8.300 nan 0.000 0.599 73 D N -0.618 119.929 120.400 0.245 0.000 2.429 73 D HA 0.001 4.641 4.640 0.000 0.000 0.255 73 D C 0.514 176.917 176.300 0.172 0.000 1.257 73 D CA -0.393 53.713 54.000 0.176 0.000 0.890 73 D CB -0.092 40.772 40.800 0.106 0.000 1.267 73 D HN 0.187 nan 8.370 nan 0.000 0.521 74 W N 2.622 123.953 121.300 0.051 0.000 2.354 74 W HA -0.176 4.484 4.660 0.000 0.000 0.315 74 W C 0.911 177.466 176.519 0.061 0.000 1.206 74 W CA 1.393 58.775 57.345 0.062 0.000 1.290 74 W CB 0.264 29.758 29.460 0.057 0.000 1.152 74 W HN 0.317 nan 8.180 nan 0.000 0.489 75 E N -0.141 120.206 120.200 0.245 0.000 2.085 75 E HA -0.141 4.209 4.350 0.000 0.000 0.194 75 E C 2.420 179.028 176.600 0.013 0.000 0.994 75 E CA 2.035 58.513 56.400 0.130 0.000 0.801 75 E CB -1.188 28.607 29.700 0.157 0.000 0.743 75 E HN 0.350 nan 8.360 nan 0.000 0.453 76 G N 0.917 109.723 108.800 0.010 0.000 2.421 76 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 76 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 76 G C 1.487 176.328 174.900 -0.098 0.000 1.171 76 G CA 0.769 45.851 45.100 -0.030 0.000 0.775 76 G HN 0.158 nan 8.290 nan 0.000 0.543 77 N N 0.151 118.767 118.700 -0.140 0.000 2.188 77 N HA -0.059 4.682 4.740 0.000 0.000 0.184 77 N C 2.250 177.642 175.510 -0.197 0.000 1.018 77 N CA 0.989 53.914 53.050 -0.209 0.000 0.858 77 N CB -0.190 38.164 38.487 -0.222 0.000 0.989 77 N HN 0.162 nan 8.380 nan 0.000 0.426 78 M N 0.672 120.125 119.600 -0.244 0.000 2.229 78 M HA 0.012 4.492 4.480 0.000 0.000 0.264 78 M C 2.050 178.318 176.300 -0.054 0.000 1.063 78 M CA 0.878 56.061 55.300 -0.195 0.000 1.114 78 M CB -1.035 31.360 32.600 -0.341 0.000 1.387 78 M HN -0.035 nan 8.290 nan 0.000 0.420 79 S N 0.060 115.735 115.700 -0.041 0.000 2.383 79 S HA -0.031 4.439 4.470 0.000 0.000 0.227 79 S C 1.989 176.597 174.600 0.014 0.000 1.026 79 S CA 0.834 59.038 58.200 0.007 0.000 0.981 79 S CB -0.115 63.091 63.200 0.010 0.000 0.818 79 S HN 0.443 nan 8.310 nan 0.000 0.472 80 R N 0.494 120.976 120.500 -0.030 0.000 2.081 80 R HA -0.032 4.308 4.340 0.000 0.000 0.235 80 R C 2.338 178.712 176.300 0.124 0.000 1.131 80 R CA 1.112 57.214 56.100 0.003 0.000 0.960 80 R CB -0.606 29.536 30.300 -0.263 0.000 0.856 80 R HN 0.287 nan 8.270 nan 0.000 0.436 81 L N 1.490 122.751 121.223 0.063 0.000 2.012 81 L HA -0.202 4.138 4.340 0.000 0.000 0.210 81 L C 1.696 178.579 176.870 0.022 0.000 1.073 81 L CA 2.120 57.021 54.840 0.102 0.000 0.748 81 L CB -0.677 41.437 42.059 0.091 0.000 0.891 81 L HN 0.078 nan 8.230 nan 0.000 0.431 82 D N -1.622 118.810 120.400 0.054 0.000 2.133 82 D HA -0.220 4.420 4.640 0.000 0.000 0.195 82 D C 1.904 178.204 176.300 -0.001 0.000 0.997 82 D CA 1.908 55.949 54.000 0.068 0.000 0.840 82 D CB -0.015 40.878 40.800 0.154 0.000 0.947 82 D HN 0.434 nan 8.370 nan 0.000 0.452 83 T N -0.814 113.759 114.554 0.032 0.000 2.746 83 T HA -0.130 4.220 4.350 0.000 0.000 0.267 83 T C 2.025 176.718 174.700 -0.012 0.000 1.039 83 T CA 1.201 63.315 62.100 0.023 0.000 1.142 83 T CB -0.329 68.574 68.868 0.059 0.000 0.866 83 T HN 0.009 nan 8.240 nan 0.000 0.444 84 V N 1.011 120.926 119.914 0.003 0.000 2.379 84 V HA -0.110 4.010 4.120 0.000 0.000 0.245 84 V C 2.645 178.658 176.094 -0.134 0.000 1.044 84 V CA 1.116 63.387 62.300 -0.049 0.000 1.036 84 V CB -0.598 31.209 31.823 -0.026 0.000 0.664 84 V HN 0.302 nan 8.190 nan 0.000 0.453 85 V N 0.660 120.442 119.914 -0.220 0.000 2.295 85 V HA -0.249 3.871 4.120 0.000 0.000 0.246 85 V C 2.315 178.211 176.094 -0.330 0.000 1.049 85 V CA 2.157 64.231 62.300 -0.377 0.000 1.024 85 V CB -0.810 30.523 31.823 -0.815 0.000 0.648 85 V HN 0.588 nan 8.190 nan 0.000 0.447 86 N N 0.339 118.887 118.700 -0.253 0.000 2.166 86 N HA -0.130 4.610 4.740 0.000 0.000 0.186 86 N C 1.904 177.311 175.510 -0.171 0.000 1.019 86 N CA 1.615 54.546 53.050 -0.199 0.000 0.856 86 N CB -0.230 38.200 38.487 -0.096 0.000 0.993 86 N HN 0.506 nan 8.380 nan 0.000 0.426 87 A N 1.213 123.955 122.820 -0.130 0.000 1.930 87 A HA 0.063 4.384 4.320 0.000 0.000 0.217 87 A C 2.406 179.914 177.584 -0.128 0.000 1.175 87 A CA 1.630 53.603 52.037 -0.106 0.000 0.627 87 A CB -0.610 18.346 19.000 -0.073 0.000 0.815 87 A HN 0.313 nan 8.150 nan 0.000 0.443 88 A N 0.118 122.848 122.820 -0.151 0.000 1.902 88 A HA -0.100 4.220 4.320 0.000 0.000 0.217 88 A C 2.092 179.564 177.584 -0.186 0.000 1.181 88 A CA 1.575 53.520 52.037 -0.154 0.000 0.623 88 A CB -0.626 18.281 19.000 -0.154 0.000 0.818 88 A HN 0.502 nan 8.150 nan 0.000 0.443 89 I N -0.179 120.248 120.570 -0.240 0.000 2.226 89 I HA -0.263 3.907 4.170 0.000 0.000 0.245 89 I C 2.902 178.906 176.117 -0.190 0.000 1.100 89 I CA 1.087 62.223 61.300 -0.273 0.000 1.374 89 I CB -0.322 37.385 38.000 -0.489 0.000 1.057 89 I HN 0.331 nan 8.210 nan 0.000 0.413 90 A N 0.060 122.783 122.820 -0.162 0.000 2.019 90 A HA -0.147 4.173 4.320 0.000 0.000 0.219 90 A C 1.979 179.506 177.584 -0.094 0.000 1.164 90 A CA 1.425 53.396 52.037 -0.110 0.000 0.644 90 A CB -0.285 18.661 19.000 -0.090 0.000 0.805 90 A HN 0.372 nan 8.150 nan 0.000 0.449 91 E N 0.003 120.140 120.200 -0.105 0.000 2.463 91 E HA 0.056 4.406 4.350 0.000 0.000 0.193 91 E C -0.702 175.837 176.600 -0.102 0.000 1.041 91 E CA 0.060 56.404 56.400 -0.092 0.000 0.879 91 E CB 0.015 29.661 29.700 -0.090 0.000 0.997 91 E HN 0.469 nan 8.360 nan 0.000 0.478 92 D N 0.724 121.048 120.400 -0.127 0.000 2.699 92 D HA -0.191 4.449 4.640 0.000 0.000 0.239 92 D C -0.249 175.922 176.300 -0.214 0.000 1.136 92 D CA 0.942 54.846 54.000 -0.159 0.000 0.668 92 D CB -1.222 39.511 40.800 -0.112 0.000 1.060 92 D HN 0.276 nan 8.370 nan 0.000 0.429 93 M N -0.506 118.957 119.600 -0.228 0.000 2.602 93 M HA 0.390 4.870 4.480 0.000 0.000 0.312 93 M C -0.106 176.018 176.300 -0.294 0.000 1.181 93 M CA -0.868 54.294 55.300 -0.230 0.000 0.910 93 M CB 1.794 34.329 32.600 -0.109 0.000 1.723 93 M HN -0.148 nan 8.290 nan 0.000 0.459 94 Y N 0.451 120.668 120.300 -0.138 0.000 2.326 94 Y HA 0.461 5.011 4.550 0.000 0.000 0.333 94 Y C -0.028 175.809 175.900 -0.105 0.000 1.240 94 Y CA -0.344 57.673 58.100 -0.139 0.000 1.365 94 Y CB 0.920 39.280 38.460 -0.165 0.000 1.289 94 Y HN 0.348 nan 8.280 nan 0.000 0.548 95 V N 5.335 125.280 119.914 0.053 0.000 2.525 95 V HA 0.460 4.580 4.120 0.000 0.000 0.299 95 V C -0.822 175.251 176.094 -0.034 0.000 1.034 95 V CA -0.817 61.469 62.300 -0.024 0.000 0.863 95 V CB 0.886 32.644 31.823 -0.108 0.000 0.999 95 V HN 0.639 nan 8.190 nan 0.000 0.423 96 I N 7.873 128.430 120.570 -0.021 0.000 2.301 96 I HA 0.368 4.538 4.170 0.000 0.000 0.292 96 I C 0.038 176.172 176.117 0.028 0.000 1.046 96 I CA -0.101 61.174 61.300 -0.040 0.000 1.282 96 I CB 1.060 39.020 38.000 -0.067 0.000 1.409 96 I HN 0.449 nan 8.210 nan 0.000 0.484 97 I N 5.784 126.392 120.570 0.064 0.000 2.281 97 I HA 0.083 4.253 4.170 0.000 0.000 0.293 97 I C -0.099 176.241 176.117 0.373 0.000 1.085 97 I CA -0.131 61.289 61.300 0.201 0.000 1.257 97 I CB 0.401 38.516 38.000 0.192 0.000 1.430 97 I HN 0.543 nan 8.210 nan 0.000 0.489 98 D N 6.723 127.311 120.400 0.313 0.000 2.317 98 D HA 0.114 4.754 4.640 0.000 0.000 0.234 98 D C -0.656 175.826 176.300 0.304 0.000 1.112 98 D CA -0.328 53.869 54.000 0.329 0.000 0.840 98 D CB 0.728 41.669 40.800 0.234 0.000 1.078 98 D HN 0.298 nan 8.370 nan 0.000 0.486 99 F N 4.481 124.541 119.950 0.183 0.000 2.509 99 F HA 0.162 4.689 4.527 0.000 0.000 0.350 99 F C 0.123 175.897 175.800 -0.042 0.000 1.220 99 F CA -0.713 57.198 58.000 -0.148 0.000 1.151 99 F CB 0.045 39.055 39.000 0.017 0.000 1.379 99 F HN 0.487 nan 8.300 nan 0.000 0.610 100 H N 4.132 122.992 119.070 -0.351 0.000 3.216 100 H HA 0.238 4.795 4.556 0.000 0.000 0.263 100 H C -0.478 174.555 175.328 -0.493 0.000 1.601 100 H CA 0.238 56.026 56.048 -0.435 0.000 1.509 100 H CB -0.007 29.422 29.762 -0.556 0.000 1.759 100 H HN 0.474 nan 8.280 nan 0.000 0.533 101 S N 2.196 117.603 115.700 -0.488 0.000 2.599 101 S HA 0.283 4.753 4.470 0.000 0.000 0.287 101 S C -0.199 174.306 174.600 -0.157 0.000 1.105 101 S CA -0.754 57.269 58.200 -0.296 0.000 0.899 101 S CB 0.899 63.948 63.200 -0.251 0.000 1.100 101 S HN 0.754 nan 8.310 nan 0.000 0.482 102 H N 1.694 120.881 119.070 0.195 0.000 2.674 102 H HA 0.310 4.866 4.556 0.000 0.000 0.274 102 H C 0.031 175.554 175.328 0.324 0.000 1.121 102 H CA 0.275 56.490 56.048 0.279 0.000 1.132 102 H CB 0.459 30.338 29.762 0.194 0.000 1.606 102 H HN 0.818 nan 8.280 nan 0.000 0.558 103 E N -0.764 119.613 120.200 0.294 0.000 3.625 103 E HA 0.365 4.715 4.350 0.000 0.000 0.166 103 E C 0.647 177.184 176.600 -0.106 0.000 0.978 103 E CA -0.016 56.473 56.400 0.149 0.000 1.429 103 E CB 0.096 29.854 29.700 0.096 0.000 1.100 103 E HN 0.057 nan 8.360 nan 0.000 0.428 104 A N 2.038 124.484 122.820 -0.623 0.000 1.933 104 A HA -0.237 4.083 4.320 0.000 0.000 0.218 104 A C 2.191 179.358 177.584 -0.694 0.000 1.175 104 A CA 1.839 53.433 52.037 -0.738 0.000 0.628 104 A CB -1.064 17.208 19.000 -1.213 0.000 0.814 104 A HN 0.649 nan 8.150 nan 0.000 0.444 105 H N 0.132 118.711 119.070 -0.820 0.000 2.489 105 H HA -0.070 4.487 4.556 0.000 0.000 0.293 105 H C 1.420 176.712 175.328 -0.059 0.000 1.066 105 H CA 1.769 57.602 56.048 -0.358 0.000 1.305 105 H CB -1.283 28.422 29.762 -0.095 0.000 1.386 105 H HN 0.492 nan 8.280 nan 0.000 0.551 106 T N -2.561 111.633 114.554 -0.600 0.000 3.086 106 T HA 0.082 4.432 4.350 0.000 0.000 0.250 106 T C 0.175 174.819 174.700 -0.093 0.000 1.074 106 T CA 0.287 62.186 62.100 -0.335 0.000 0.988 106 T CB 0.064 68.707 68.868 -0.374 0.000 0.988 106 T HN 0.207 nan 8.240 nan 0.000 0.530 107 D N 0.536 120.930 120.400 -0.010 0.000 2.945 107 D HA 0.215 4.855 4.640 0.000 0.000 0.340 107 D C 1.233 177.606 176.300 0.122 0.000 1.240 107 D CA -0.345 53.719 54.000 0.107 0.000 0.749 107 D CB 0.445 41.411 40.800 0.277 0.000 1.217 107 D HN 0.172 nan 8.370 nan 0.000 0.514 108 Q N 0.086 119.949 119.800 0.105 0.000 2.170 108 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 108 Q C 1.944 177.996 176.000 0.087 0.000 0.976 108 Q CA 1.390 57.279 55.803 0.144 0.000 0.858 108 Q CB 0.128 28.957 28.738 0.151 0.000 0.907 108 Q HN 0.444 nan 8.270 nan 0.000 0.433 109 A N 0.786 123.645 122.820 0.065 0.000 1.902 109 A HA -0.176 4.144 4.320 0.000 0.000 0.217 109 A C 2.243 179.862 177.584 0.058 0.000 1.181 109 A CA 1.851 53.911 52.037 0.039 0.000 0.623 109 A CB -0.778 18.232 19.000 0.017 0.000 0.818 109 A HN 0.307 nan 8.150 nan 0.000 0.443 110 T N 0.194 114.818 114.554 0.118 0.000 2.777 110 T HA 0.043 4.393 4.350 0.000 0.000 0.266 110 T C 2.242 177.046 174.700 0.173 0.000 1.040 110 T CA 1.410 63.638 62.100 0.213 0.000 1.141 110 T CB -0.428 68.661 68.868 0.368 0.000 0.868 110 T HN 0.588 nan 8.240 nan 0.000 0.444 111 A N 1.094 123.903 122.820 -0.019 0.000 1.902 111 A HA -0.062 4.258 4.320 0.000 0.000 0.217 111 A C 2.580 180.133 177.584 -0.052 0.000 1.181 111 A CA 1.413 53.196 52.037 -0.423 0.000 0.623 111 A CB -1.057 17.807 19.000 -0.227 0.000 0.818 111 A HN 0.350 nan 8.150 nan 0.000 0.443 112 V N 0.075 120.001 119.914 0.021 0.000 2.343 112 V HA -0.248 3.873 4.120 0.000 0.000 0.247 112 V C 2.655 178.794 176.094 0.074 0.000 1.051 112 V CA 2.246 64.569 62.300 0.038 0.000 1.036 112 V CB -0.821 30.999 31.823 -0.004 0.000 0.654 112 V HN 0.680 nan 8.190 nan 0.000 0.451 113 R N -0.573 119.980 120.500 0.088 0.000 2.073 113 R HA -0.217 4.123 4.340 0.000 0.000 0.234 113 R C 2.315 178.772 176.300 0.262 0.000 1.134 113 R CA 2.182 58.345 56.100 0.105 0.000 0.952 113 R CB -0.460 29.836 30.300 -0.007 0.000 0.850 113 R HN 0.462 nan 8.270 nan 0.000 0.433 114 F N 0.551 120.621 119.950 0.201 0.000 2.069 114 F HA -0.193 4.334 4.527 0.000 0.000 0.298 114 F C 1.667 177.362 175.800 -0.176 0.000 1.113 114 F CA 1.626 59.666 58.000 0.068 0.000 1.214 114 F CB -0.431 38.446 39.000 -0.205 0.000 0.978 114 F HN -0.037 nan 8.300 nan 0.000 0.474 115 F N 0.984 120.958 119.950 0.039 0.000 2.234 115 F HA -0.094 4.433 4.527 0.000 0.000 0.299 115 F C 2.405 178.132 175.800 -0.121 0.000 1.087 115 F CA 1.497 59.440 58.000 -0.095 0.000 1.340 115 F CB -0.829 38.113 39.000 -0.097 0.000 1.031 115 F HN 0.082 nan 8.300 nan 0.000 0.500 116 E N -0.400 119.836 120.200 0.059 0.000 2.107 116 E HA -0.207 4.144 4.350 0.000 0.000 0.191 116 E C 1.631 178.219 176.600 -0.021 0.000 0.982 116 E CA 1.179 57.584 56.400 0.007 0.000 0.809 116 E CB -0.171 29.529 29.700 -0.000 0.000 0.756 116 E HN 0.292 nan 8.360 nan 0.000 0.459 117 D N 0.219 120.600 120.400 -0.032 0.000 2.097 117 D HA -0.140 4.500 4.640 0.000 0.000 0.197 117 D C 2.120 178.326 176.300 -0.157 0.000 0.984 117 D CA 1.448 55.413 54.000 -0.060 0.000 0.826 117 D CB 0.163 40.987 40.800 0.040 0.000 0.973 117 D HN 0.123 nan 8.370 nan 0.000 0.460 118 V N -1.111 118.684 119.914 -0.199 0.000 2.453 118 V HA 0.012 4.132 4.120 0.000 0.000 0.247 118 V C 2.319 178.481 176.094 0.114 0.000 1.048 118 V CA 1.582 63.834 62.300 -0.079 0.000 1.049 118 V CB -1.141 30.630 31.823 -0.086 0.000 0.672 118 V HN 0.179 nan 8.190 nan 0.000 0.457 119 A N 0.761 123.679 122.820 0.163 0.000 1.930 119 A HA -0.124 4.197 4.320 0.000 0.000 0.217 119 A C 2.338 179.959 177.584 0.062 0.000 1.175 119 A CA 2.495 54.649 52.037 0.195 0.000 0.627 119 A CB -1.239 17.780 19.000 0.033 0.000 0.815 119 A HN 0.563 nan 8.150 nan 0.000 0.443 120 T N -0.009 114.527 114.554 -0.029 0.000 2.777 120 T HA -0.094 4.256 4.350 0.000 0.000 0.266 120 T C 1.909 176.535 174.700 -0.123 0.000 1.040 120 T CA 1.670 63.731 62.100 -0.065 0.000 1.141 120 T CB -0.148 68.677 68.868 -0.072 0.000 0.868 120 T HN 0.536 nan 8.240 nan 0.000 0.444 121 K N -0.082 120.149 120.400 -0.282 0.000 2.167 121 K HA 0.009 4.329 4.320 0.000 0.000 0.203 121 K C 1.101 177.478 176.600 -0.371 0.000 1.052 121 K CA 1.083 57.077 56.287 -0.489 0.000 0.956 121 K CB 0.059 31.941 32.500 -1.029 0.000 0.735 121 K HN 0.460 nan 8.250 nan 0.000 0.451 122 Y N -1.546 118.837 120.300 0.138 0.000 2.563 122 Y HA 0.272 4.823 4.550 0.000 0.000 0.250 122 Y C 1.887 177.914 175.900 0.212 0.000 1.126 122 Y CA -0.534 57.710 58.100 0.239 0.000 1.231 122 Y CB -0.233 38.321 38.460 0.156 0.000 1.288 122 Y HN -0.022 nan 8.280 nan 0.000 0.537 123 G N 1.110 110.063 108.800 0.254 0.000 2.499 123 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 123 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 123 G C 1.509 176.458 174.900 0.082 0.000 1.109 123 G CA 1.202 46.437 45.100 0.223 0.000 0.749 123 G HN 0.578 nan 8.290 nan 0.000 0.568 124 Q N -0.937 118.815 119.800 -0.079 0.000 2.364 124 Q HA -0.027 4.313 4.340 0.000 0.000 0.207 124 Q C -0.094 175.706 176.000 -0.333 0.000 0.970 124 Q CA 0.323 55.972 55.803 -0.257 0.000 0.888 124 Q CB -0.273 28.206 28.738 -0.432 0.000 0.951 124 Q HN 0.471 nan 8.270 nan 0.000 0.469 125 Y N 1.844 122.184 120.300 0.065 0.000 2.327 125 Y HA 0.140 4.690 4.550 0.000 0.000 0.336 125 Y C 0.656 176.572 175.900 0.027 0.000 1.035 125 Y CA -0.922 57.199 58.100 0.034 0.000 1.165 125 Y CB 1.077 39.550 38.460 0.022 0.000 1.181 125 Y HN -0.005 nan 8.280 nan 0.000 0.494 126 D N 1.727 122.220 120.400 0.154 0.000 2.348 126 D HA -0.116 4.524 4.640 0.000 0.000 0.216 126 D C 0.833 177.216 176.300 0.139 0.000 0.970 126 D CA 0.864 54.939 54.000 0.125 0.000 0.889 126 D CB -0.021 40.839 40.800 0.100 0.000 0.912 126 D HN 0.662 nan 8.370 nan 0.000 0.524 127 N N -0.209 118.539 118.700 0.080 0.000 2.396 127 N HA -0.055 4.686 4.740 0.000 0.000 0.180 127 N C 0.357 175.923 175.510 0.094 0.000 1.028 127 N CA 0.240 53.292 53.050 0.004 0.000 0.893 127 N CB 0.235 38.656 38.487 -0.111 0.000 0.967 127 N HN -0.032 nan 8.380 nan 0.000 0.440 128 V N 2.023 121.960 119.914 0.038 0.000 2.508 128 V HA 0.166 4.287 4.120 0.000 0.000 0.281 128 V C 0.165 176.144 176.094 -0.192 0.000 1.041 128 V CA -0.106 62.124 62.300 -0.117 0.000 1.016 128 V CB 0.482 32.189 31.823 -0.194 0.000 0.984 128 V HN 0.128 nan 8.190 nan 0.000 0.478 129 I N 5.524 125.963 120.570 -0.219 0.000 2.436 129 I HA 0.415 4.585 4.170 0.000 0.000 0.289 129 I C -1.003 174.984 176.117 -0.216 0.000 1.010 129 I CA -0.628 60.564 61.300 -0.181 0.000 1.098 129 I CB 1.687 39.591 38.000 -0.160 0.000 1.266 129 I HN 0.470 nan 8.210 nan 0.000 0.434 130 Y N 4.173 124.490 120.300 0.029 0.000 2.326 130 Y HA 0.356 4.906 4.550 0.000 0.000 0.337 130 Y C 0.313 176.223 175.900 0.017 0.000 1.023 130 Y CA -0.536 57.618 58.100 0.091 0.000 1.143 130 Y CB 1.061 39.510 38.460 -0.017 0.000 1.183 130 Y HN 0.472 nan 8.280 nan 0.000 0.485 131 E N 4.999 125.375 120.200 0.294 0.000 2.207 131 E HA 0.242 4.592 4.350 0.000 0.000 0.250 131 E C 0.321 177.154 176.600 0.388 0.000 0.890 131 E CA -0.290 56.236 56.400 0.210 0.000 0.749 131 E CB 0.523 30.318 29.700 0.158 0.000 1.193 131 E HN 0.868 nan 8.360 nan 0.000 0.423 132 I N 2.439 123.124 120.570 0.192 0.000 3.111 132 I HA 0.146 4.316 4.170 0.000 0.000 0.272 132 I C -0.323 176.143 176.117 0.583 0.000 1.268 132 I CA 0.294 61.726 61.300 0.220 0.000 1.467 132 I CB 0.200 38.064 38.000 -0.227 0.000 1.087 132 I HN 0.359 nan 8.210 nan 0.000 0.467 133 Y N 2.254 122.753 120.300 0.330 0.000 2.323 133 Y HA 0.218 4.768 4.550 0.000 0.000 0.333 133 Y C 0.634 176.593 175.900 0.098 0.000 1.173 133 Y CA -1.850 56.397 58.100 0.245 0.000 1.342 133 Y CB -0.164 38.406 38.460 0.183 0.000 1.168 133 Y HN 0.070 nan 8.280 nan 0.000 0.464 134 N N 3.104 121.986 118.700 0.302 0.000 2.053 134 N HA -0.212 4.528 4.740 0.000 0.000 0.200 134 N C -0.327 175.175 175.510 -0.013 0.000 1.041 134 N CA 2.516 55.597 53.050 0.052 0.000 0.882 134 N CB 0.160 38.435 38.487 -0.352 0.000 1.080 134 N HN 0.718 nan 8.380 nan 0.000 0.481 135 E N -0.360 119.829 120.200 -0.020 0.000 2.621 135 E HA 0.328 4.678 4.350 0.000 0.000 0.263 135 E C -2.593 174.008 176.600 0.001 0.000 1.033 135 E CA -1.753 54.656 56.400 0.015 0.000 0.778 135 E CB 2.241 32.108 29.700 0.279 0.000 1.426 135 E HN 0.334 nan 8.360 nan 0.000 0.394 136 P HA 0.018 nan 4.420 nan 0.000 0.269 136 P C -0.151 176.982 177.300 -0.278 0.000 1.215 136 P CA 0.241 63.021 63.100 -0.533 0.000 0.780 136 P CB 0.960 32.240 31.700 -0.700 0.000 0.898 137 L N 1.262 122.335 121.223 -0.251 0.000 2.674 137 L HA 0.239 4.579 4.340 0.000 0.000 0.182 137 L C 1.056 177.707 176.870 -0.365 0.000 1.867 137 L CA -0.582 53.993 54.840 -0.441 0.000 2.994 137 L CB -0.369 41.474 42.059 -0.359 0.000 2.945 137 L HN 0.149 nan 8.230 nan 0.000 0.729 138 Q N 2.777 122.394 119.800 -0.305 0.000 3.254 138 Q HA 0.286 4.627 4.340 0.000 0.000 0.315 138 Q C -0.494 175.437 176.000 -0.115 0.000 1.405 138 Q CA 0.171 55.857 55.803 -0.195 0.000 0.966 138 Q CB -0.485 28.159 28.738 -0.157 0.000 1.706 138 Q HN 0.392 nan 8.270 nan 0.000 0.525 139 I N -3.428 117.068 120.570 -0.125 0.000 3.170 139 I HA 0.605 4.776 4.170 0.000 0.000 0.312 139 I C -0.117 175.958 176.117 -0.069 0.000 1.085 139 I CA -1.222 60.013 61.300 -0.108 0.000 0.999 139 I CB 2.064 39.939 38.000 -0.209 0.000 1.233 139 I HN -0.109 nan 8.210 nan 0.000 0.467 140 S N 2.454 118.121 115.700 -0.056 0.000 2.513 140 S HA 0.126 4.596 4.470 0.000 0.000 0.276 140 S C 0.524 175.136 174.600 0.019 0.000 1.254 140 S CA -0.661 57.540 58.200 0.002 0.000 1.053 140 S CB 0.624 63.822 63.200 -0.003 0.000 0.958 140 S HN 0.890 nan 8.310 nan 0.000 0.491 141 W N 5.308 126.578 121.300 -0.050 0.000 2.354 141 W HA -0.129 4.531 4.660 0.000 0.000 0.315 141 W C 1.136 177.656 176.519 0.002 0.000 1.206 141 W CA 1.568 58.896 57.345 -0.028 0.000 1.290 141 W CB -0.590 28.858 29.460 -0.020 0.000 1.152 141 W HN 0.598 nan 8.180 nan 0.000 0.489 142 V N 2.149 122.016 119.914 -0.078 0.000 2.358 142 V HA -0.332 3.788 4.120 0.000 0.000 0.246 142 V C 2.031 178.031 176.094 -0.156 0.000 1.047 142 V CA 2.267 64.477 62.300 -0.150 0.000 1.035 142 V CB -0.958 30.887 31.823 0.037 0.000 0.658 142 V HN 0.202 nan 8.190 nan 0.000 0.452 143 N N -0.469 118.178 118.700 -0.088 0.000 2.395 143 N HA -0.033 4.707 4.740 0.000 0.000 0.175 143 N C 1.167 176.640 175.510 -0.062 0.000 1.029 143 N CA 1.041 54.055 53.050 -0.060 0.000 0.897 143 N CB 0.098 38.574 38.487 -0.018 0.000 0.991 143 N HN 0.524 nan 8.380 nan 0.000 0.441 144 D N -0.014 120.323 120.400 -0.103 0.000 2.929 144 D HA 0.215 4.856 4.640 0.000 0.000 0.291 144 D C 2.043 178.279 176.300 -0.106 0.000 1.086 144 D CA 0.012 53.959 54.000 -0.089 0.000 0.971 144 D CB 0.234 40.921 40.800 -0.187 0.000 1.275 144 D HN 0.068 nan 8.370 nan 0.000 0.469 145 I N 1.436 121.879 120.570 -0.212 0.000 2.233 145 I HA -0.164 4.007 4.170 0.000 0.000 0.243 145 I C 2.529 178.465 176.117 -0.303 0.000 1.093 145 I CA 0.949 62.144 61.300 -0.175 0.000 1.380 145 I CB -0.123 37.773 38.000 -0.174 0.000 1.067 145 I HN -0.096 nan 8.210 nan 0.000 0.413 146 K N 1.220 121.172 120.400 -0.748 0.000 2.032 146 K HA -0.172 4.148 4.320 0.000 0.000 0.209 146 K C -0.574 175.867 176.600 -0.265 0.000 1.048 146 K CA 1.819 57.694 56.287 -0.687 0.000 0.927 146 K CB -0.852 31.128 32.500 -0.866 0.000 0.712 146 K HN 0.155 nan 8.250 nan 0.000 0.441 147 P HA -0.162 nan 4.420 nan 0.000 0.217 147 P C 0.921 178.205 177.300 -0.027 0.000 1.150 147 P CA 1.037 64.094 63.100 -0.072 0.000 0.832 147 P CB -0.142 31.538 31.700 -0.033 0.000 0.787 148 Y N 0.924 121.187 120.300 -0.062 0.000 2.145 148 Y HA -0.155 4.396 4.550 0.000 0.000 0.286 148 Y C 2.326 178.201 175.900 -0.042 0.000 1.145 148 Y CA 1.748 59.842 58.100 -0.011 0.000 1.148 148 Y CB -1.071 37.439 38.460 0.083 0.000 0.981 148 Y HN -0.115 nan 8.280 nan 0.000 0.507 149 A N 0.515 123.259 122.820 -0.127 0.000 1.877 149 A HA -0.216 4.104 4.320 0.000 0.000 0.216 149 A C 2.068 179.500 177.584 -0.252 0.000 1.186 149 A CA 1.987 53.898 52.037 -0.210 0.000 0.620 149 A CB -0.805 18.176 19.000 -0.033 0.000 0.822 149 A HN 0.661 nan 8.150 nan 0.000 0.443 150 E N -0.957 119.137 120.200 -0.177 0.000 2.077 150 E HA -0.133 4.218 4.350 0.000 0.000 0.193 150 E C 2.098 178.590 176.600 -0.181 0.000 0.989 150 E CA 1.595 57.909 56.400 -0.144 0.000 0.800 150 E CB -0.326 29.317 29.700 -0.095 0.000 0.746 150 E HN 0.590 nan 8.360 nan 0.000 0.452 151 T N 0.644 115.070 114.554 -0.213 0.000 2.708 151 T HA -0.135 4.215 4.350 0.000 0.000 0.266 151 T C 2.075 176.611 174.700 -0.275 0.000 1.037 151 T CA 1.237 63.211 62.100 -0.211 0.000 1.146 151 T CB -0.187 68.567 68.868 -0.191 0.000 0.865 151 T HN -0.021 nan 8.240 nan 0.000 0.435 152 V N 1.154 120.806 119.914 -0.437 0.000 2.358 152 V HA -0.089 4.031 4.120 0.000 0.000 0.246 152 V C 2.367 178.232 176.094 -0.382 0.000 1.047 152 V CA 1.289 63.319 62.300 -0.450 0.000 1.035 152 V CB -0.600 30.811 31.823 -0.687 0.000 0.658 152 V HN 0.466 nan 8.190 nan 0.000 0.452 153 I N 0.356 120.719 120.570 -0.344 0.000 2.208 153 I HA -0.250 3.920 4.170 0.000 0.000 0.245 153 I C 2.228 178.211 176.117 -0.222 0.000 1.097 153 I CA 1.634 62.765 61.300 -0.282 0.000 1.363 153 I CB -0.441 37.440 38.000 -0.198 0.000 1.051 153 I HN 0.328 nan 8.210 nan 0.000 0.413 154 D N 0.681 120.971 120.400 -0.183 0.000 2.178 154 D HA -0.132 4.508 4.640 0.000 0.000 0.202 154 D C 2.166 178.385 176.300 -0.136 0.000 0.974 154 D CA 0.902 54.820 54.000 -0.136 0.000 0.841 154 D CB -0.180 40.556 40.800 -0.108 0.000 0.953 154 D HN 0.196 nan 8.370 nan 0.000 0.478 155 K N 0.566 120.872 120.400 -0.156 0.000 2.057 155 K HA -0.002 4.318 4.320 0.000 0.000 0.206 155 K C 2.358 178.872 176.600 -0.143 0.000 1.050 155 K CA 0.307 56.518 56.287 -0.127 0.000 0.935 155 K CB -0.363 32.069 32.500 -0.114 0.000 0.715 155 K HN 0.267 nan 8.250 nan 0.000 0.439 156 I N 1.081 121.519 120.570 -0.219 0.000 2.179 156 I HA -0.244 3.927 4.170 0.000 0.000 0.242 156 I C 2.307 178.295 176.117 -0.216 0.000 1.088 156 I CA 1.082 62.208 61.300 -0.291 0.000 1.357 156 I CB -0.157 37.505 38.000 -0.564 0.000 1.051 156 I HN 0.075 nan 8.210 nan 0.000 0.409 157 R N 0.878 121.267 120.500 -0.185 0.000 2.241 157 R HA -0.060 4.280 4.340 0.000 0.000 0.224 157 R C 2.085 178.339 176.300 -0.078 0.000 1.101 157 R CA 1.235 57.266 56.100 -0.116 0.000 0.995 157 R CB -0.552 29.688 30.300 -0.100 0.000 0.870 157 R HN 0.372 nan 8.270 nan 0.000 0.463 158 A N 0.278 123.050 122.820 -0.080 0.000 2.167 158 A HA 0.041 4.362 4.320 0.000 0.000 0.214 158 A C 1.923 179.478 177.584 -0.048 0.000 1.151 158 A CA 0.660 52.662 52.037 -0.058 0.000 0.735 158 A CB -0.027 18.939 19.000 -0.058 0.000 0.802 158 A HN 0.163 nan 8.150 nan 0.000 0.467 159 I N -1.694 118.843 120.570 -0.054 0.000 3.136 159 I HA 0.105 4.275 4.170 0.000 0.000 0.262 159 I C 0.065 176.169 176.117 -0.021 0.000 1.132 159 I CA 0.217 61.494 61.300 -0.038 0.000 1.450 159 I CB 0.417 38.394 38.000 -0.039 0.000 1.315 159 I HN 0.134 nan 8.210 nan 0.000 0.460 160 D N 2.062 122.450 120.400 -0.021 0.000 2.454 160 D HA 0.193 4.833 4.640 0.000 0.000 0.247 160 D C -1.915 174.389 176.300 0.006 0.000 1.129 160 D CA -2.436 51.578 54.000 0.023 0.000 0.877 160 D CB 1.653 42.519 40.800 0.110 0.000 1.082 160 D HN -0.034 nan 8.370 nan 0.000 0.537 161 P HA 0.060 nan 4.420 nan 0.000 0.231 161 P C -0.656 176.658 177.300 0.023 0.000 1.168 161 P CA 0.387 63.487 63.100 0.001 0.000 0.779 161 P CB 0.562 32.261 31.700 -0.002 0.000 0.844 162 D N 1.261 121.691 120.400 0.051 0.000 2.425 162 D HA 0.336 4.976 4.640 0.000 0.000 0.240 162 D C -0.090 176.280 176.300 0.116 0.000 1.080 162 D CA 0.008 54.049 54.000 0.068 0.000 0.836 162 D CB 1.137 41.970 40.800 0.056 0.000 1.125 162 D HN 0.261 nan 8.370 nan 0.000 0.525 163 N N 0.057 118.830 118.700 0.121 0.000 4.046 163 N HA 0.209 4.950 4.740 0.000 0.000 0.217 163 N C -1.924 173.667 175.510 0.135 0.000 1.317 163 N CA -0.907 52.243 53.050 0.168 0.000 0.871 163 N CB 0.756 39.451 38.487 0.348 0.000 1.461 163 N HN 0.201 nan 8.380 nan 0.000 0.489 164 L N 0.214 121.513 121.223 0.126 0.000 2.289 164 L HA 0.717 5.058 4.340 0.000 0.000 0.285 164 L C -1.201 175.730 176.870 0.103 0.000 1.049 164 L CA -0.377 54.517 54.840 0.089 0.000 0.804 164 L CB 0.473 42.577 42.059 0.074 0.000 1.195 164 L HN 0.687 nan 8.230 nan 0.000 0.428 165 I N 5.609 126.207 120.570 0.045 0.000 2.406 165 I HA 0.400 4.571 4.170 0.000 0.000 0.290 165 I C -0.876 175.200 176.117 -0.069 0.000 0.999 165 I CA -0.870 60.436 61.300 0.010 0.000 1.124 165 I CB 1.993 39.953 38.000 -0.066 0.000 1.289 165 I HN 0.263 nan 8.210 nan 0.000 0.441 166 V N 7.086 126.957 119.914 -0.072 0.000 2.398 166 V HA 0.392 4.512 4.120 0.000 0.000 0.286 166 V C -0.063 176.004 176.094 -0.045 0.000 1.026 166 V CA -0.684 61.560 62.300 -0.093 0.000 0.868 166 V CB 1.831 33.570 31.823 -0.140 0.000 0.982 166 V HN 0.381 nan 8.190 nan 0.000 0.443 167 V N 3.852 123.725 119.914 -0.069 0.000 2.417 167 V HA 0.605 4.726 4.120 0.000 0.000 0.291 167 V C 0.950 177.148 176.094 0.173 0.000 1.024 167 V CA -0.462 61.887 62.300 0.082 0.000 0.861 167 V CB 1.520 33.409 31.823 0.110 0.000 0.985 167 V HN 0.980 nan 8.190 nan 0.000 0.436 168 G N 3.481 112.381 108.800 0.167 0.000 2.630 168 G HA2 0.439 4.399 3.960 0.000 0.000 0.236 168 G HA3 0.439 4.399 3.960 0.000 0.000 0.236 168 G C 0.209 175.183 174.900 0.125 0.000 1.248 168 G CA 0.510 45.633 45.100 0.039 0.000 0.844 168 G HN 0.877 nan 8.290 nan 0.000 0.588 169 T N -0.481 114.083 114.554 0.017 0.000 2.907 169 T HA 0.706 5.057 4.350 0.000 0.000 0.290 169 T C -2.974 171.716 174.700 -0.017 0.000 1.066 169 T CA -1.922 60.218 62.100 0.066 0.000 1.012 169 T CB 2.415 71.264 68.868 -0.031 0.000 1.184 169 T HN 0.276 nan 8.240 nan 0.000 0.522 170 P HA 0.262 nan 4.420 nan 0.000 0.270 170 P C -0.307 176.963 177.300 -0.050 0.000 1.223 170 P CA 0.413 63.487 63.100 -0.044 0.000 0.785 170 P CB -0.119 31.585 31.700 0.006 0.000 0.923 171 T N 0.577 115.043 114.554 -0.147 0.000 3.501 171 T HA -0.158 4.192 4.350 0.000 0.000 0.411 171 T C -0.373 174.395 174.700 0.113 0.000 0.766 171 T CA 0.402 62.409 62.100 -0.155 0.000 2.129 171 T CB -2.284 66.610 68.868 0.043 0.000 1.711 171 T HN 0.588 nan 8.240 nan 0.000 0.712 172 W N -0.752 120.548 121.300 -0.001 0.000 5.770 172 W HA -0.300 4.360 4.660 0.000 0.000 0.389 172 W C 0.721 177.221 176.519 -0.030 0.000 1.469 172 W CA 0.628 57.983 57.345 0.016 0.000 0.975 172 W CB -2.864 26.622 29.460 0.044 0.000 2.622 172 W HN 1.025 nan 8.180 nan 0.000 1.500 173 S N -1.249 114.477 115.700 0.043 0.000 3.682 173 S HA -0.281 4.189 4.470 0.000 0.000 0.354 173 S C 1.128 175.760 174.600 0.053 0.000 1.034 173 S CA 1.668 59.830 58.200 -0.064 0.000 1.084 173 S CB -1.082 61.878 63.200 -0.400 0.000 0.903 173 S HN 0.688 nan 8.310 nan 0.000 0.470 174 Q N -0.157 119.716 119.800 0.122 0.000 2.423 174 Q HA 0.079 4.419 4.340 0.000 0.000 0.231 174 Q C 0.080 176.170 176.000 0.149 0.000 0.894 174 Q CA 0.101 56.017 55.803 0.189 0.000 0.938 174 Q CB 0.288 29.192 28.738 0.277 0.000 1.079 174 Q HN 0.409 nan 8.270 nan 0.000 0.552 175 D N 1.664 122.110 120.400 0.076 0.000 3.032 175 D HA -0.033 4.607 4.640 0.000 0.000 0.241 175 D C 1.303 177.550 176.300 -0.089 0.000 1.196 175 D CA 0.127 54.132 54.000 0.008 0.000 0.927 175 D CB 0.442 41.242 40.800 0.001 0.000 1.129 175 D HN 0.137 nan 8.370 nan 0.000 0.458 176 V N -1.179 118.702 119.914 -0.055 0.000 2.626 176 V HA -0.237 3.883 4.120 0.000 0.000 0.252 176 V C 1.771 177.737 176.094 -0.214 0.000 1.067 176 V CA 1.425 63.642 62.300 -0.138 0.000 1.081 176 V CB -0.405 31.416 31.823 -0.002 0.000 0.686 176 V HN 0.138 nan 8.190 nan 0.000 0.468 177 D N 1.381 121.707 120.400 -0.123 0.000 2.117 177 D HA -0.161 4.479 4.640 0.000 0.000 0.197 177 D C 2.062 178.249 176.300 -0.188 0.000 0.987 177 D CA 1.785 55.708 54.000 -0.127 0.000 0.829 177 D CB -0.961 39.797 40.800 -0.070 0.000 0.961 177 D HN 0.422 nan 8.370 nan 0.000 0.460 178 V N 1.440 121.239 119.914 -0.192 0.000 2.307 178 V HA -0.168 3.953 4.120 0.000 0.000 0.245 178 V C 2.861 178.690 176.094 -0.441 0.000 1.045 178 V CA 1.843 64.022 62.300 -0.202 0.000 1.024 178 V CB -1.008 30.754 31.823 -0.102 0.000 0.651 178 V HN 0.381 nan 8.190 nan 0.000 0.449 179 A N 0.802 123.142 122.820 -0.799 0.000 1.933 179 A HA -0.217 4.103 4.320 0.000 0.000 0.218 179 A C 2.522 179.509 177.584 -0.993 0.000 1.175 179 A CA 2.181 53.217 52.037 -1.669 0.000 0.628 179 A CB -0.786 17.041 19.000 -1.956 0.000 0.814 179 A HN 0.701 nan 8.150 nan 0.000 0.444 180 S N -0.442 114.871 115.700 -0.645 0.000 2.469 180 S HA -0.220 4.250 4.470 0.000 0.000 0.238 180 S C 1.708 176.160 174.600 -0.247 0.000 0.998 180 S CA 1.392 59.330 58.200 -0.436 0.000 0.957 180 S CB -0.491 62.531 63.200 -0.296 0.000 0.764 180 S HN 0.709 nan 8.310 nan 0.000 0.514 181 Q N 0.876 120.555 119.800 -0.202 0.000 2.311 181 Q HA 0.204 4.544 4.340 0.000 0.000 0.203 181 Q C 0.037 176.034 176.000 -0.006 0.000 0.954 181 Q CA 0.532 56.287 55.803 -0.081 0.000 0.885 181 Q CB 0.041 28.749 28.738 -0.050 0.000 0.963 181 Q HN 0.536 nan 8.270 nan 0.000 0.471 182 N N 0.928 119.652 118.700 0.040 0.000 2.711 182 N HA 0.197 4.937 4.740 0.000 0.000 0.263 182 N C -2.791 172.913 175.510 0.323 0.000 1.667 182 N CA -0.827 52.344 53.050 0.201 0.000 0.785 182 N CB 1.616 40.290 38.487 0.312 0.000 1.231 182 N HN 0.087 nan 8.380 nan 0.000 0.503 183 P HA 0.191 nan 4.420 nan 0.000 0.272 183 P C 0.132 177.625 177.300 0.321 0.000 1.240 183 P CA -0.179 63.044 63.100 0.204 0.000 0.791 183 P CB 1.550 33.287 31.700 0.063 0.000 0.978 184 I N 1.139 121.971 120.570 0.438 0.000 2.395 184 I HA 0.073 4.244 4.170 0.000 0.000 0.289 184 I C 0.950 177.180 176.117 0.188 0.000 1.023 184 I CA -0.021 61.453 61.300 0.290 0.000 1.350 184 I CB 0.306 38.482 38.000 0.294 0.000 1.409 184 I HN 0.245 nan 8.210 nan 0.000 0.507 185 D N 7.638 128.107 120.400 0.115 0.000 2.619 185 D HA 0.160 4.801 4.640 0.000 0.000 0.224 185 D C -0.453 175.879 176.300 0.053 0.000 1.133 185 D CA -0.089 53.958 54.000 0.079 0.000 1.017 185 D CB 0.070 40.904 40.800 0.057 0.000 1.077 185 D HN 0.239 nan 8.370 nan 0.000 0.503 186 R N 0.774 121.308 120.500 0.058 0.000 2.740 186 R HA 0.672 5.012 4.340 0.000 0.000 0.273 186 R C -0.599 175.722 176.300 0.034 0.000 0.998 186 R CA -0.998 55.118 56.100 0.026 0.000 0.900 186 R CB 1.318 31.617 30.300 -0.001 0.000 1.223 186 R HN 0.203 nan 8.270 nan 0.000 0.466 187 A N 1.436 124.269 122.820 0.022 0.000 2.332 187 A HA 0.282 4.603 4.320 0.000 0.000 0.258 187 A C 0.078 177.679 177.584 0.028 0.000 1.087 187 A CA -0.244 51.811 52.037 0.031 0.000 0.802 187 A CB 0.014 19.029 19.000 0.026 0.000 1.042 187 A HN 0.786 nan 8.150 nan 0.000 0.489 188 N N -0.637 118.089 118.700 0.042 0.000 2.705 188 N HA -0.135 4.605 4.740 0.000 0.000 0.255 188 N C -0.752 174.769 175.510 0.019 0.000 1.008 188 N CA 1.002 54.078 53.050 0.043 0.000 0.742 188 N CB -1.105 37.412 38.487 0.049 0.000 0.906 188 N HN 0.489 nan 8.380 nan 0.000 0.541 189 I N -0.219 120.352 120.570 0.002 0.000 2.433 189 I HA 0.647 4.817 4.170 0.000 0.000 0.292 189 I C 0.763 176.793 176.117 -0.145 0.000 1.001 189 I CA -1.100 60.137 61.300 -0.104 0.000 1.119 189 I CB 1.481 39.394 38.000 -0.145 0.000 1.289 189 I HN 0.192 nan 8.210 nan 0.000 0.438 190 A N 6.148 128.838 122.820 -0.217 0.000 2.387 190 A HA 0.874 5.194 4.320 0.000 0.000 0.303 190 A C -1.709 175.656 177.584 -0.366 0.000 1.145 190 A CA -0.419 51.566 52.037 -0.087 0.000 0.801 190 A CB 1.313 20.393 19.000 0.134 0.000 1.342 190 A HN 0.517 nan 8.150 nan 0.000 0.440 191 Y N -0.357 120.001 120.300 0.097 0.000 2.446 191 Y HA 0.483 5.033 4.550 0.000 0.000 0.345 191 Y C 0.612 176.561 175.900 0.081 0.000 0.984 191 Y CA -0.552 57.585 58.100 0.062 0.000 1.058 191 Y CB 1.947 40.386 38.460 -0.035 0.000 1.220 191 Y HN 0.565 nan 8.280 nan 0.000 0.455 192 T N 4.326 118.978 114.554 0.164 0.000 2.851 192 T HA 0.353 4.703 4.350 0.000 0.000 0.298 192 T C -0.873 173.878 174.700 0.084 0.000 0.977 192 T CA -0.177 61.981 62.100 0.097 0.000 1.126 192 T CB 0.308 69.141 68.868 -0.059 0.000 0.916 192 T HN 0.383 nan 8.240 nan 0.000 0.529 193 L N 4.417 125.754 121.223 0.189 0.000 2.376 193 L HA 0.459 4.800 4.340 0.000 0.000 0.275 193 L C -0.977 176.154 176.870 0.435 0.000 0.987 193 L CA -0.365 54.637 54.840 0.270 0.000 0.828 193 L CB 1.070 43.345 42.059 0.360 0.000 1.249 193 L HN 0.746 nan 8.230 nan 0.000 0.409 194 H N 5.218 124.413 119.070 0.209 0.000 2.572 194 H HA 0.731 5.287 4.556 0.000 0.000 0.359 194 H C -1.327 174.046 175.328 0.074 0.000 1.134 194 H CA -0.652 55.480 56.048 0.139 0.000 1.187 194 H CB 2.054 31.870 29.762 0.090 0.000 1.597 194 H HN 0.630 nan 8.280 nan 0.000 0.524 195 F N 0.422 120.379 119.950 0.012 0.000 2.713 195 F HA 0.491 5.018 4.527 0.000 0.000 0.311 195 F C -2.470 173.368 175.800 0.063 0.000 1.141 195 F CA -1.063 56.856 58.000 -0.136 0.000 0.939 195 F CB 1.283 39.808 39.000 -0.791 0.000 1.325 195 F HN 0.321 nan 8.300 nan 0.000 0.453 196 Y N 1.625 121.982 120.300 0.096 0.000 2.338 196 Y HA 0.625 5.176 4.550 0.000 0.000 0.333 196 Y C 0.875 176.869 175.900 0.156 0.000 0.968 196 Y CA -0.408 57.634 58.100 -0.097 0.000 1.123 196 Y CB 2.247 40.631 38.460 -0.126 0.000 1.165 196 Y HN 0.980 nan 8.280 nan 0.000 0.452 197 A N 2.510 125.520 122.820 0.316 0.000 2.024 197 A HA -0.121 4.199 4.320 0.000 0.000 0.220 197 A C 2.132 179.878 177.584 0.271 0.000 1.164 197 A CA 2.005 54.291 52.037 0.415 0.000 0.643 197 A CB -0.834 18.415 19.000 0.416 0.000 0.806 197 A HN 1.002 nan 8.150 nan 0.000 0.451 198 G N -2.556 106.354 108.800 0.183 0.000 2.920 198 G HA2 0.205 4.165 3.960 0.000 0.000 0.208 198 G HA3 0.205 4.165 3.960 0.000 0.000 0.208 198 G C 1.096 176.005 174.900 0.015 0.000 1.159 198 G CA 1.335 46.494 45.100 0.099 0.000 0.784 198 G HN 0.438 nan 8.290 nan 0.000 0.535 199 T N -1.021 113.494 114.554 -0.066 0.000 3.057 199 T HA 0.180 4.530 4.350 0.000 0.000 0.254 199 T C 0.063 174.588 174.700 -0.292 0.000 0.965 199 T CA -0.087 61.842 62.100 -0.286 0.000 0.978 199 T CB 0.269 68.758 68.868 -0.631 0.000 1.169 199 T HN 0.370 nan 8.240 nan 0.000 0.489 200 H N 0.367 119.518 119.070 0.136 0.000 2.476 200 H HA 0.661 5.218 4.556 0.000 0.000 0.328 200 H C 0.582 176.224 175.328 0.524 0.000 1.073 200 H CA -0.551 55.603 56.048 0.177 0.000 1.229 200 H CB 1.627 31.350 29.762 -0.065 0.000 1.432 200 H HN 0.342 nan 8.280 nan 0.000 0.477 201 G N 0.902 110.055 108.800 0.587 0.000 3.234 201 G HA2 0.012 3.972 3.960 0.000 0.000 0.159 201 G HA3 0.012 3.972 3.960 0.000 0.000 0.159 201 G C 0.622 175.516 174.900 -0.010 0.000 1.175 201 G CA -0.372 44.889 45.100 0.268 0.000 0.900 201 G HN 0.517 nan 8.290 nan 0.000 0.621 202 Q N 0.248 119.957 119.800 -0.152 0.000 2.181 202 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 202 Q C 2.631 178.494 176.000 -0.228 0.000 0.980 202 Q CA 2.647 58.277 55.803 -0.289 0.000 0.862 202 Q CB -0.433 28.170 28.738 -0.225 0.000 0.905 202 Q HN 0.543 nan 8.270 nan 0.000 0.429 203 S N -1.379 114.253 115.700 -0.113 0.000 2.399 203 S HA -0.179 4.291 4.470 0.000 0.000 0.231 203 S C 1.734 176.175 174.600 -0.264 0.000 1.022 203 S CA 1.159 59.241 58.200 -0.197 0.000 0.983 203 S CB -0.703 62.360 63.200 -0.229 0.000 0.803 203 S HN 0.529 nan 8.310 nan 0.000 0.480 204 Y N 1.597 121.903 120.300 0.010 0.000 2.337 204 Y HA 0.235 4.785 4.550 0.000 0.000 0.293 204 Y C 2.882 178.757 175.900 -0.042 0.000 1.123 204 Y CA 0.701 58.872 58.100 0.119 0.000 1.201 204 Y CB -0.188 38.502 38.460 0.383 0.000 1.011 204 Y HN 0.143 nan 8.280 nan 0.000 0.545 205 R N 0.049 120.319 120.500 -0.383 0.000 2.115 205 R HA -0.127 4.213 4.340 0.000 0.000 0.230 205 R C 1.629 177.617 176.300 -0.521 0.000 1.111 205 R CA 1.166 56.712 56.100 -0.924 0.000 0.976 205 R CB -0.196 29.196 30.300 -1.513 0.000 0.870 205 R HN 0.341 nan 8.270 nan 0.000 0.445 206 N N 0.878 119.383 118.700 -0.325 0.000 2.244 206 N HA -0.126 4.615 4.740 0.000 0.000 0.183 206 N C 1.342 176.792 175.510 -0.100 0.000 1.016 206 N CA 1.211 54.146 53.050 -0.192 0.000 0.866 206 N CB -0.007 38.380 38.487 -0.168 0.000 0.980 206 N HN 0.205 nan 8.380 nan 0.000 0.430 207 K N 0.628 120.982 120.400 -0.078 0.000 2.057 207 K HA 0.051 4.371 4.320 0.000 0.000 0.206 207 K C 2.038 178.666 176.600 0.046 0.000 1.050 207 K CA 1.186 57.461 56.287 -0.020 0.000 0.935 207 K CB -0.105 32.396 32.500 0.002 0.000 0.715 207 K HN 0.111 nan 8.250 nan 0.000 0.439 208 A N 1.061 123.950 122.820 0.116 0.000 1.902 208 A HA -0.241 4.079 4.320 0.000 0.000 0.217 208 A C 2.150 179.888 177.584 0.256 0.000 1.181 208 A CA 1.580 53.769 52.037 0.254 0.000 0.623 208 A CB -0.487 18.805 19.000 0.487 0.000 0.818 208 A HN 0.228 nan 8.150 nan 0.000 0.443 209 Q N -0.291 119.630 119.800 0.202 0.000 2.096 209 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 209 Q C 2.015 178.062 176.000 0.078 0.000 0.982 209 Q CA 2.516 58.429 55.803 0.183 0.000 0.850 209 Q CB -0.878 27.917 28.738 0.094 0.000 0.901 209 Q HN 0.582 nan 8.270 nan 0.000 0.422 210 T N 0.170 114.741 114.554 0.029 0.000 2.746 210 T HA -0.151 4.199 4.350 0.000 0.000 0.267 210 T C 1.675 176.366 174.700 -0.015 0.000 1.039 210 T CA 1.377 63.473 62.100 -0.006 0.000 1.142 210 T CB -0.579 68.272 68.868 -0.029 0.000 0.866 210 T HN 0.477 nan 8.240 nan 0.000 0.444 211 A N 1.243 124.058 122.820 -0.009 0.000 1.858 211 A HA 0.015 4.335 4.320 0.000 0.000 0.216 211 A C 2.312 179.882 177.584 -0.024 0.000 1.190 211 A CA 1.226 53.233 52.037 -0.050 0.000 0.617 211 A CB -0.900 18.071 19.000 -0.048 0.000 0.827 211 A HN 0.465 nan 8.150 nan 0.000 0.443 212 L N -0.392 120.851 121.223 0.033 0.000 2.042 212 L HA -0.218 4.122 4.340 0.000 0.000 0.210 212 L C 1.998 178.874 176.870 0.010 0.000 1.076 212 L CA 1.556 56.413 54.840 0.029 0.000 0.749 212 L CB -0.698 41.391 42.059 0.049 0.000 0.893 212 L HN 0.298 nan 8.230 nan 0.000 0.432 213 D N -0.338 120.069 120.400 0.012 0.000 2.219 213 D HA -0.134 4.507 4.640 0.000 0.000 0.205 213 D C 1.761 178.053 176.300 -0.012 0.000 0.970 213 D CA 0.827 54.827 54.000 0.001 0.000 0.851 213 D CB -0.295 40.507 40.800 0.003 0.000 0.943 213 D HN 0.245 nan 8.370 nan 0.000 0.488 214 N N -0.347 118.337 118.700 -0.027 0.000 2.515 214 N HA 0.049 4.789 4.740 0.000 0.000 0.185 214 N C 1.312 176.800 175.510 -0.038 0.000 1.109 214 N CA 0.982 54.007 53.050 -0.041 0.000 0.903 214 N CB 0.808 39.253 38.487 -0.070 0.000 0.969 214 N HN 0.286 nan 8.380 nan 0.000 0.450 215 G N 0.508 109.293 108.800 -0.025 0.000 2.184 215 G HA2 -0.205 3.755 3.960 0.000 0.000 0.206 215 G HA3 -0.205 3.755 3.960 0.000 0.000 0.206 215 G C 0.076 174.977 174.900 0.002 0.000 0.995 215 G CA 0.112 45.208 45.100 -0.008 0.000 0.651 215 G HN 0.392 nan 8.290 nan 0.000 0.511 216 I N -1.157 119.398 120.570 -0.025 0.000 2.525 216 I HA 0.899 5.069 4.170 0.000 0.000 0.301 216 I C 0.379 176.551 176.117 0.091 0.000 0.992 216 I CA -0.945 60.366 61.300 0.018 0.000 1.162 216 I CB 2.035 39.908 38.000 -0.212 0.000 1.332 216 I HN 0.337 nan 8.210 nan 0.000 0.458 217 A N 6.788 129.722 122.820 0.190 0.000 2.327 217 A HA 0.771 5.091 4.320 0.000 0.000 0.283 217 A C -0.420 177.299 177.584 0.224 0.000 1.127 217 A CA -0.589 51.544 52.037 0.159 0.000 0.810 217 A CB 0.604 19.688 19.000 0.140 0.000 1.066 217 A HN 0.769 nan 8.150 nan 0.000 0.492 218 L N 0.859 122.170 121.223 0.147 0.000 2.333 218 L HA 0.667 5.007 4.340 0.000 0.000 0.269 218 L C -1.120 175.840 176.870 0.150 0.000 1.010 218 L CA -0.528 54.417 54.840 0.175 0.000 0.818 218 L CB 1.907 44.052 42.059 0.143 0.000 1.306 218 L HN 0.711 nan 8.230 nan 0.000 0.430 219 F N 1.246 121.218 119.950 0.037 0.000 2.562 219 F HA 0.577 5.104 4.527 0.000 0.000 0.319 219 F C -0.119 175.705 175.800 0.039 0.000 1.154 219 F CA -0.937 57.066 58.000 0.004 0.000 0.931 219 F CB 1.735 40.754 39.000 0.031 0.000 1.198 219 F HN 0.415 nan 8.300 nan 0.000 0.444 220 A N 3.794 126.759 122.820 0.240 0.000 3.015 220 A HA 0.327 4.648 4.320 0.000 0.000 0.293 220 A C 1.150 179.047 177.584 0.522 0.000 1.572 220 A CA 0.335 52.556 52.037 0.306 0.000 1.274 220 A CB -0.990 17.970 19.000 -0.066 0.000 1.156 220 A HN 0.881 nan 8.150 nan 0.000 0.562 221 T N -1.552 113.332 114.554 0.549 0.000 3.051 221 T HA 0.005 4.355 4.350 0.000 0.000 0.269 221 T C 0.423 175.258 174.700 0.226 0.000 1.127 221 T CA 1.268 63.608 62.100 0.400 0.000 1.107 221 T CB -0.122 68.897 68.868 0.253 0.000 0.898 221 T HN 0.660 nan 8.240 nan 0.000 0.517 222 E N 0.236 120.454 120.200 0.029 0.000 2.343 222 E HA 0.442 4.792 4.350 0.000 0.000 0.286 222 E C -1.745 174.668 176.600 -0.310 0.000 0.915 222 E CA -1.113 55.075 56.400 -0.354 0.000 0.784 222 E CB 1.379 30.499 29.700 -0.966 0.000 1.251 222 E HN 0.520 nan 8.360 nan 0.000 0.407 223 W N 2.919 123.944 121.300 -0.458 0.000 3.213 223 W HA 0.767 5.427 4.660 0.000 0.000 0.318 223 W C -1.379 174.585 176.519 -0.924 0.000 1.248 223 W CA -0.905 55.904 57.345 -0.894 0.000 1.187 223 W CB 0.819 29.637 29.460 -1.069 0.000 1.403 223 W HN 0.620 nan 8.180 nan 0.000 0.556 224 G N 0.037 108.026 108.800 -1.352 0.000 2.533 224 G HA2 0.491 4.451 3.960 0.000 0.000 0.304 224 G HA3 0.491 4.451 3.960 0.000 0.000 0.304 224 G C 0.261 174.890 174.900 -0.451 0.000 1.263 224 G CA -0.163 44.194 45.100 -1.238 0.000 0.964 224 G HN 0.684 nan 8.290 nan 0.000 0.479 225 T N -2.402 112.021 114.554 -0.218 0.000 3.065 225 T HA 0.199 4.549 4.350 0.000 0.000 0.252 225 T C 1.261 176.029 174.700 0.113 0.000 1.099 225 T CA 1.031 63.198 62.100 0.112 0.000 1.063 225 T CB -0.383 68.541 68.868 0.092 0.000 0.948 225 T HN 0.893 nan 8.240 nan 0.000 0.506 226 V N -0.900 119.077 119.914 0.106 0.000 3.770 226 V HA 0.598 4.719 4.120 0.000 0.000 0.288 226 V C -0.243 175.998 176.094 0.246 0.000 1.291 226 V CA -1.581 60.814 62.300 0.157 0.000 0.948 226 V CB 0.183 32.083 31.823 0.128 0.000 1.269 226 V HN 0.072 nan 8.190 nan 0.000 0.469 227 N N 0.314 119.093 118.700 0.132 0.000 2.444 227 N HA 0.333 5.073 4.740 0.000 0.000 0.255 227 N C 1.175 176.564 175.510 -0.203 0.000 1.255 227 N CA 0.468 53.517 53.050 -0.002 0.000 0.933 227 N CB 1.051 39.496 38.487 -0.068 0.000 1.143 227 N HN 0.977 nan 8.380 nan 0.000 0.453 228 A N 1.214 123.746 122.820 -0.479 0.000 1.997 228 A HA -0.253 4.067 4.320 0.000 0.000 0.221 228 A C 1.305 178.242 177.584 -1.080 0.000 1.172 228 A CA 2.182 53.605 52.037 -1.023 0.000 0.645 228 A CB -0.591 18.025 19.000 -0.641 0.000 0.813 228 A HN 0.816 nan 8.150 nan 0.000 0.454 229 D N -2.628 117.428 120.400 -0.573 0.000 2.363 229 D HA 0.283 4.923 4.640 0.000 0.000 0.220 229 D C 1.203 177.379 176.300 -0.207 0.000 0.994 229 D CA 1.106 54.897 54.000 -0.348 0.000 0.890 229 D CB -0.478 40.203 40.800 -0.199 0.000 0.906 229 D HN 0.875 nan 8.370 nan 0.000 0.530 230 G N -0.619 108.045 108.800 -0.227 0.000 2.179 230 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 230 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 230 G C 0.111 175.093 174.900 0.138 0.000 0.990 230 G CA 0.057 45.240 45.100 0.139 0.000 0.646 230 G HN 0.614 nan 8.290 nan 0.000 0.517 231 N N -0.215 118.512 118.700 0.045 0.000 2.653 231 N HA 0.745 5.486 4.740 0.000 0.000 0.294 231 N C 0.528 176.057 175.510 0.031 0.000 1.305 231 N CA 1.557 54.630 53.050 0.038 0.000 0.827 231 N CB 1.546 40.040 38.487 0.012 0.000 1.415 231 N HN 1.619 nan 8.380 nan 0.000 0.546 232 G N -1.468 107.345 108.800 0.023 0.000 2.566 232 G HA2 0.248 4.208 3.960 0.000 0.000 0.599 232 G HA3 0.248 4.208 3.960 0.000 0.000 0.599 232 G C -0.293 174.626 174.900 0.031 0.000 1.292 232 G CA -0.406 44.708 45.100 0.023 0.000 0.922 232 G HN 0.772 nan 8.290 nan 0.000 0.514 233 G N -1.502 107.318 108.800 0.032 0.000 2.476 233 G HA2 0.662 4.622 3.960 0.000 0.000 0.286 233 G HA3 0.662 4.622 3.960 0.000 0.000 0.286 233 G C 0.200 175.131 174.900 0.052 0.000 1.177 233 G CA 0.176 45.298 45.100 0.036 0.000 0.870 233 G HN 1.400 nan 8.290 nan 0.000 0.528 234 V N 1.823 121.768 119.914 0.053 0.000 2.572 234 V HA 0.052 4.173 4.120 0.000 0.000 0.291 234 V C 0.375 176.519 176.094 0.082 0.000 1.039 234 V CA -0.593 61.750 62.300 0.072 0.000 1.055 234 V CB 1.195 33.058 31.823 0.067 0.000 0.969 234 V HN 0.709 nan 8.190 nan 0.000 0.482 235 N N 5.610 124.375 118.700 0.109 0.000 2.589 235 N HA 0.212 4.953 4.740 0.000 0.000 0.232 235 N C 0.799 176.383 175.510 0.124 0.000 1.015 235 N CA -0.420 52.696 53.050 0.110 0.000 0.931 235 N CB 0.731 39.294 38.487 0.127 0.000 1.150 235 N HN 0.500 nan 8.380 nan 0.000 0.512 236 I N 2.241 122.868 120.570 0.095 0.000 2.142 236 I HA -0.260 3.910 4.170 0.000 0.000 0.240 236 I C 1.575 177.743 176.117 0.085 0.000 1.078 236 I CA 0.954 62.309 61.300 0.092 0.000 1.343 236 I CB -0.727 37.313 38.000 0.067 0.000 1.046 236 I HN 0.497 nan 8.210 nan 0.000 0.405 237 N N 0.721 119.461 118.700 0.066 0.000 2.120 237 N HA -0.216 4.524 4.740 0.000 0.000 0.188 237 N C 1.858 177.401 175.510 0.054 0.000 1.024 237 N CA 1.204 54.281 53.050 0.046 0.000 0.852 237 N CB -0.287 38.217 38.487 0.028 0.000 1.003 237 N HN 0.341 nan 8.380 nan 0.000 0.424 238 E N 0.286 120.544 120.200 0.097 0.000 2.106 238 E HA -0.024 4.326 4.350 0.000 0.000 0.192 238 E C 1.678 178.418 176.600 0.233 0.000 0.984 238 E CA 1.083 57.572 56.400 0.147 0.000 0.806 238 E CB -0.369 29.460 29.700 0.215 0.000 0.750 238 E HN 0.219 nan 8.360 nan 0.000 0.458 239 T N 1.066 115.756 114.554 0.228 0.000 2.684 239 T HA -0.142 4.208 4.350 0.000 0.000 0.267 239 T C 1.091 175.844 174.700 0.088 0.000 1.036 239 T CA 1.500 63.733 62.100 0.222 0.000 1.148 239 T CB -0.382 68.632 68.868 0.244 0.000 0.863 239 T HN 0.191 nan 8.240 nan 0.000 0.436 240 D N 1.214 121.654 120.400 0.067 0.000 2.144 240 D HA -0.014 4.627 4.640 0.000 0.000 0.199 240 D C 2.338 178.617 176.300 -0.035 0.000 0.984 240 D CA 1.181 55.194 54.000 0.023 0.000 0.834 240 D CB -0.470 40.345 40.800 0.026 0.000 0.955 240 D HN 0.405 nan 8.370 nan 0.000 0.465 241 A N 0.066 122.845 122.820 -0.068 0.000 1.902 241 A HA -0.163 4.157 4.320 0.000 0.000 0.217 241 A C 2.164 179.572 177.584 -0.292 0.000 1.181 241 A CA 1.161 53.087 52.037 -0.186 0.000 0.623 241 A CB -1.150 17.697 19.000 -0.255 0.000 0.818 241 A HN 0.291 nan 8.150 nan 0.000 0.443 242 W N -0.790 120.253 121.300 -0.428 0.000 2.381 242 W HA -0.112 4.549 4.660 0.000 0.000 0.301 242 W C 2.454 178.482 176.519 -0.817 0.000 1.205 242 W CA 1.093 57.959 57.345 -0.797 0.000 1.285 242 W CB -0.238 28.480 29.460 -1.235 0.000 1.133 242 W HN 0.170 nan 8.180 nan 0.000 0.521 243 M N -0.122 119.304 119.600 -0.290 0.000 2.213 243 M HA -0.093 4.388 4.480 0.000 0.000 0.263 243 M C 2.171 178.514 176.300 0.071 0.000 1.062 243 M CA 1.724 56.957 55.300 -0.112 0.000 1.105 243 M CB -1.984 30.653 32.600 0.061 0.000 1.385 243 M HN 0.098 nan 8.290 nan 0.000 0.417 244 A N -0.325 122.492 122.820 -0.006 0.000 1.898 244 A HA -0.176 4.144 4.320 0.000 0.000 0.216 244 A C 2.088 179.706 177.584 0.055 0.000 1.181 244 A CA 1.153 53.194 52.037 0.006 0.000 0.620 244 A CB -1.017 17.966 19.000 -0.028 0.000 0.819 244 A HN 0.414 nan 8.150 nan 0.000 0.442 245 F N -0.013 119.853 119.950 -0.141 0.000 2.134 245 F HA -0.143 4.384 4.527 0.000 0.000 0.299 245 F C 1.939 177.852 175.800 0.187 0.000 1.097 245 F CA 1.393 59.347 58.000 -0.077 0.000 1.264 245 F CB -0.421 38.427 39.000 -0.254 0.000 1.001 245 F HN 0.286 nan 8.300 nan 0.000 0.479 246 F N -0.080 119.903 119.950 0.055 0.000 2.163 246 F HA -0.150 4.378 4.527 0.000 0.000 0.297 246 F C 2.399 178.281 175.800 0.137 0.000 1.094 246 F CA 0.681 58.713 58.000 0.054 0.000 1.290 246 F CB -0.388 38.721 39.000 0.182 0.000 1.017 246 F HN -0.072 nan 8.300 nan 0.000 0.483 247 K N 1.198 121.807 120.400 0.348 0.000 2.057 247 K HA -0.156 4.165 4.320 0.000 0.000 0.207 247 K C 1.953 178.512 176.600 -0.067 0.000 1.049 247 K CA 2.142 58.428 56.287 -0.003 0.000 0.931 247 K CB -0.820 31.503 32.500 -0.296 0.000 0.714 247 K HN 0.254 nan 8.250 nan 0.000 0.440 248 T N -1.608 112.910 114.554 -0.059 0.000 2.915 248 T HA -0.015 4.335 4.350 0.000 0.000 0.269 248 T C 1.382 176.019 174.700 -0.104 0.000 1.071 248 T CA 1.116 63.165 62.100 -0.084 0.000 1.132 248 T CB -0.205 68.623 68.868 -0.065 0.000 0.878 248 T HN 0.129 nan 8.240 nan 0.000 0.479 249 N N 1.584 120.199 118.700 -0.142 0.000 2.230 249 N HA 0.100 4.840 4.740 0.000 0.000 0.202 249 N C -0.370 175.073 175.510 -0.111 0.000 1.119 249 N CA -0.023 52.925 53.050 -0.170 0.000 0.851 249 N CB 0.086 38.365 38.487 -0.346 0.000 0.990 249 N HN 0.359 nan 8.380 nan 0.000 0.497 250 N N 0.872 119.538 118.700 -0.056 0.000 2.740 250 N HA -0.184 4.557 4.740 0.000 0.000 0.248 250 N C -0.703 174.764 175.510 -0.073 0.000 1.062 250 N CA 0.648 53.673 53.050 -0.041 0.000 0.704 250 N CB -1.519 36.925 38.487 -0.072 0.000 0.968 250 N HN 0.406 nan 8.380 nan 0.000 0.547 251 I N 0.741 121.277 120.570 -0.057 0.000 2.304 251 I HA 0.113 4.283 4.170 0.000 0.000 0.291 251 I C 0.834 176.776 176.117 -0.291 0.000 1.018 251 I CA -0.222 60.920 61.300 -0.263 0.000 1.260 251 I CB 1.250 38.983 38.000 -0.445 0.000 1.390 251 I HN -0.037 nan 8.210 nan 0.000 0.475 252 S N 5.866 121.231 115.700 -0.558 0.000 2.600 252 S HA 0.349 4.819 4.470 0.000 0.000 0.265 252 S C -0.355 173.931 174.600 -0.524 0.000 1.325 252 S CA -0.360 57.443 58.200 -0.661 0.000 1.002 252 S CB 0.439 62.998 63.200 -1.070 0.000 0.921 252 S HN 0.705 nan 8.310 nan 0.000 0.554 253 H N -1.905 117.003 119.070 -0.270 0.000 3.042 253 H HA 0.703 5.259 4.556 0.000 0.000 0.346 253 H C -1.617 173.877 175.328 0.277 0.000 1.294 253 H CA -1.213 54.881 56.048 0.077 0.000 1.141 253 H CB 1.144 30.929 29.762 0.038 0.000 1.872 253 H HN 0.671 nan 8.280 nan 0.000 0.541 254 A N 2.556 125.677 122.820 0.502 0.000 2.353 254 A HA 0.249 4.570 4.320 0.000 0.000 0.299 254 A C -0.568 177.063 177.584 0.078 0.000 1.089 254 A CA -0.921 51.276 52.037 0.266 0.000 0.736 254 A CB 1.252 20.367 19.000 0.192 0.000 1.195 254 A HN 0.774 nan 8.150 nan 0.000 0.447 255 N N 3.104 121.708 118.700 -0.161 0.000 2.514 255 N HA 0.091 4.831 4.740 0.000 0.000 0.277 255 N C -0.868 174.385 175.510 -0.430 0.000 1.126 255 N CA -0.136 52.462 53.050 -0.754 0.000 0.978 255 N CB 0.768 38.805 38.487 -0.751 0.000 1.106 255 N HN 0.783 nan 8.380 nan 0.000 0.461 256 W N 3.827 124.702 121.300 -0.709 0.000 2.335 256 W HA 0.551 5.211 4.660 0.000 0.000 0.307 256 W C -1.420 174.865 176.519 -0.390 0.000 1.117 256 W CA -0.450 56.641 57.345 -0.422 0.000 1.228 256 W CB 1.042 30.300 29.460 -0.336 0.000 1.240 256 W HN 0.537 nan 8.180 nan 0.000 0.468 257 A N 6.167 128.658 122.820 -0.549 0.000 2.594 257 A HA 0.460 4.781 4.320 0.000 0.000 0.295 257 A C -1.949 175.166 177.584 -0.781 0.000 1.071 257 A CA -0.907 50.637 52.037 -0.821 0.000 0.685 257 A CB 1.765 19.907 19.000 -1.430 0.000 1.285 257 A HN 0.717 nan 8.150 nan 0.000 0.405 258 L N 2.442 123.191 121.223 -0.791 0.000 2.363 258 L HA 0.479 4.819 4.340 0.000 0.000 0.286 258 L C -0.313 175.848 176.870 -1.182 0.000 1.106 258 L CA 0.179 54.403 54.840 -1.027 0.000 0.859 258 L CB -0.432 41.191 42.059 -0.727 0.000 1.223 258 L HN 0.854 nan 8.230 nan 0.000 0.446 259 N N 1.854 119.750 118.700 -1.340 0.000 3.355 259 N HA 0.178 4.919 4.740 0.000 0.000 0.238 259 N C -1.226 173.897 175.510 -0.645 0.000 1.466 259 N CA -0.221 52.136 53.050 -1.155 0.000 0.882 259 N CB 1.248 39.233 38.487 -0.838 0.000 1.406 259 N HN 0.499 nan 8.380 nan 0.000 0.500 260 D N -0.608 119.679 120.400 -0.188 0.000 2.563 260 D HA 0.119 4.759 4.640 0.000 0.000 0.237 260 D C -0.195 176.063 176.300 -0.070 0.000 1.282 260 D CA -0.185 53.819 54.000 0.007 0.000 0.816 260 D CB -0.001 40.950 40.800 0.252 0.000 1.066 260 D HN 0.483 nan 8.370 nan 0.000 0.501 261 K N 0.806 121.085 120.400 -0.202 0.000 2.414 261 K HA -0.007 4.313 4.320 0.000 0.000 0.272 261 K C 0.233 176.763 176.600 -0.118 0.000 0.993 261 K CA -0.441 55.736 56.287 -0.183 0.000 0.964 261 K CB 0.413 32.727 32.500 -0.309 0.000 0.925 261 K HN -0.216 nan 8.250 nan 0.000 0.487 262 N N 3.839 122.496 118.700 -0.073 0.000 2.671 262 N HA -0.016 4.724 4.740 0.000 0.000 0.274 262 N C -1.549 173.938 175.510 -0.038 0.000 1.188 262 N CA -0.022 52.999 53.050 -0.047 0.000 1.065 262 N CB -0.230 38.237 38.487 -0.032 0.000 1.415 262 N HN 0.666 nan 8.380 nan 0.000 0.511 263 E N -1.105 119.070 120.200 -0.041 0.000 2.392 263 E HA 0.430 4.780 4.350 0.000 0.000 0.279 263 E C 0.550 177.143 176.600 -0.013 0.000 0.964 263 E CA -1.184 55.209 56.400 -0.011 0.000 0.777 263 E CB 0.136 29.850 29.700 0.022 0.000 1.249 263 E HN 0.027 nan 8.360 nan 0.000 0.449 264 G N 1.423 110.230 108.800 0.012 0.000 2.450 264 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 264 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 264 G C 1.307 176.207 174.900 -0.000 0.000 1.130 264 G CA 0.989 46.096 45.100 0.011 0.000 0.760 264 G HN 0.638 nan 8.290 nan 0.000 0.557 265 A N 0.135 122.979 122.820 0.040 0.000 2.119 265 A HA 0.338 4.659 4.320 0.000 0.000 0.217 265 A C 1.690 179.185 177.584 -0.149 0.000 1.153 265 A CA 0.636 52.682 52.037 0.014 0.000 0.692 265 A CB -0.144 19.004 19.000 0.247 0.000 0.799 265 A HN 0.249 nan 8.150 nan 0.000 0.458 266 S N -0.075 115.514 115.700 -0.185 0.000 2.549 266 S HA 0.261 4.731 4.470 0.000 0.000 0.283 266 S C 1.171 175.549 174.600 -0.370 0.000 1.320 266 S CA -0.338 57.657 58.200 -0.341 0.000 1.058 266 S CB 0.783 63.810 63.200 -0.288 0.000 0.882 266 S HN 0.404 nan 8.310 nan 0.000 0.498 267 L N 1.942 122.789 121.223 -0.626 0.000 2.156 267 L HA 0.072 4.412 4.340 0.000 0.000 0.208 267 L C 0.067 176.707 176.870 -0.384 0.000 1.095 267 L CA 1.077 55.554 54.840 -0.604 0.000 0.770 267 L CB -0.140 41.254 42.059 -1.109 0.000 0.914 267 L HN 0.542 nan 8.230 nan 0.000 0.439 268 F N -0.940 118.848 119.950 -0.271 0.000 2.507 268 F HA 0.309 4.836 4.527 0.000 0.000 0.327 268 F C 0.971 176.687 175.800 -0.140 0.000 1.068 268 F CA -1.435 56.440 58.000 -0.208 0.000 0.965 268 F CB 1.225 40.063 39.000 -0.271 0.000 1.192 268 F HN -0.193 nan 8.300 nan 0.000 0.476 269 T N -0.615 114.010 114.554 0.120 0.000 2.813 269 T HA 0.237 4.587 4.350 0.000 0.000 0.297 269 T C -2.704 172.022 174.700 0.042 0.000 1.036 269 T CA -1.820 60.308 62.100 0.046 0.000 1.044 269 T CB 0.549 69.435 68.868 0.029 0.000 0.993 269 T HN 0.168 nan 8.240 nan 0.000 0.535 270 P HA 0.262 nan 4.420 nan 0.000 0.263 270 P C 1.007 178.311 177.300 0.008 0.000 1.195 270 P CA 1.068 64.174 63.100 0.010 0.000 0.762 270 P CB 0.057 31.753 31.700 -0.007 0.000 0.799 271 G N 2.281 111.089 108.800 0.014 0.000 2.160 271 G HA2 -0.120 3.840 3.960 0.000 0.000 0.251 271 G HA3 -0.120 3.840 3.960 0.000 0.000 0.251 271 G C 0.497 175.377 174.900 -0.033 0.000 1.008 271 G CA -0.119 44.972 45.100 -0.014 0.000 0.724 271 G HN 0.872 nan 8.290 nan 0.000 0.514 272 G N -1.918 106.869 108.800 -0.022 0.000 2.735 272 G HA2 0.925 4.886 3.960 0.000 0.000 0.301 272 G HA3 0.925 4.886 3.960 0.000 0.000 0.301 272 G C -0.203 174.507 174.900 -0.318 0.000 1.279 272 G CA 0.593 45.632 45.100 -0.102 0.000 1.019 272 G HN 1.247 nan 8.290 nan 0.000 0.497 273 S N -2.395 112.930 115.700 -0.624 0.000 3.211 273 S HA 0.260 4.730 4.470 0.000 0.000 0.320 273 S C 0.308 174.101 174.600 -1.343 0.000 1.225 273 S CA -0.268 57.003 58.200 -1.548 0.000 1.044 273 S CB -0.547 62.159 63.200 -0.822 0.000 1.410 273 S HN 0.532 nan 8.310 nan 0.000 0.640 274 W N 2.988 123.853 121.300 -0.725 0.000 2.313 274 W HA -0.103 4.558 4.660 0.000 0.000 0.293 274 W C 1.873 178.389 176.519 -0.004 0.000 1.216 274 W CA 1.404 58.652 57.345 -0.162 0.000 1.223 274 W CB -0.404 29.005 29.460 -0.085 0.000 1.138 274 W HN 0.711 nan 8.180 nan 0.000 0.535 275 N N -0.581 118.183 118.700 0.106 0.000 2.322 275 N HA 0.004 4.744 4.740 0.000 0.000 0.194 275 N C -0.121 175.424 175.510 0.058 0.000 1.126 275 N CA 0.523 53.632 53.050 0.099 0.000 0.845 275 N CB 0.516 39.042 38.487 0.066 0.000 0.976 275 N HN -0.060 nan 8.380 nan 0.000 0.475 276 S N 0.690 116.407 115.700 0.029 0.000 2.317 276 S HA 0.395 4.865 4.470 0.000 0.000 0.144 276 S C -0.852 173.806 174.600 0.098 0.000 1.660 276 S CA -0.740 57.483 58.200 0.037 0.000 1.273 276 S CB -0.635 62.559 63.200 -0.010 0.000 1.330 276 S HN 0.202 nan 8.310 nan 0.000 0.395 277 L N 3.211 124.524 121.223 0.149 0.000 2.375 277 L HA 0.490 4.831 4.340 0.000 0.000 0.271 277 L C 1.333 178.264 176.870 0.101 0.000 1.107 277 L CA -0.706 54.245 54.840 0.184 0.000 0.806 277 L CB 1.206 43.392 42.059 0.212 0.000 1.146 277 L HN 0.534 nan 8.230 nan 0.000 0.447 278 T N -1.702 112.892 114.554 0.067 0.000 2.770 278 T HA 0.122 4.472 4.350 0.000 0.000 0.281 278 T C 1.188 175.904 174.700 0.026 0.000 0.981 278 T CA -0.560 61.556 62.100 0.027 0.000 0.955 278 T CB 1.067 69.928 68.868 -0.012 0.000 1.060 278 T HN 0.525 nan 8.240 nan 0.000 0.531 279 S N 0.193 115.903 115.700 0.018 0.000 2.382 279 S HA -0.117 4.353 4.470 0.000 0.000 0.228 279 S C 2.296 176.906 174.600 0.016 0.000 1.027 279 S CA 1.353 59.566 58.200 0.022 0.000 0.991 279 S CB -0.744 62.470 63.200 0.023 0.000 0.823 279 S HN 0.796 nan 8.310 nan 0.000 0.469 280 S N 1.018 116.716 115.700 -0.004 0.000 2.368 280 S HA -0.054 4.416 4.470 0.000 0.000 0.224 280 S C 2.117 176.696 174.600 -0.035 0.000 1.029 280 S CA 1.495 59.679 58.200 -0.025 0.000 0.988 280 S CB -0.843 62.316 63.200 -0.067 0.000 0.838 280 S HN 0.588 nan 8.310 nan 0.000 0.462 281 G N 0.462 109.243 108.800 -0.031 0.000 2.440 281 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 281 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 281 G C 1.680 176.595 174.900 0.025 0.000 1.154 281 G CA 1.235 46.346 45.100 0.018 0.000 0.767 281 G HN 0.575 nan 8.290 nan 0.000 0.552 282 S N 0.281 115.998 115.700 0.027 0.000 2.368 282 S HA -0.076 4.394 4.470 0.000 0.000 0.224 282 S C 2.239 176.828 174.600 -0.018 0.000 1.029 282 S CA 1.640 59.846 58.200 0.009 0.000 0.988 282 S CB -0.156 63.063 63.200 0.033 0.000 0.838 282 S HN 0.388 nan 8.310 nan 0.000 0.462 283 K N 1.704 122.110 120.400 0.011 0.000 2.057 283 K HA 0.043 4.363 4.320 0.000 0.000 0.206 283 K C 1.770 178.402 176.600 0.053 0.000 1.050 283 K CA 1.188 57.503 56.287 0.046 0.000 0.935 283 K CB -0.789 31.760 32.500 0.083 0.000 0.715 283 K HN 0.167 nan 8.250 nan 0.000 0.439 284 V N 1.309 121.234 119.914 0.019 0.000 2.343 284 V HA -0.218 3.902 4.120 0.000 0.000 0.247 284 V C 2.447 178.451 176.094 -0.150 0.000 1.051 284 V CA 2.111 64.432 62.300 0.035 0.000 1.036 284 V CB -0.499 31.319 31.823 -0.009 0.000 0.654 284 V HN 0.439 nan 8.190 nan 0.000 0.451 285 K N 0.245 120.361 120.400 -0.474 0.000 2.063 285 K HA -0.277 4.043 4.320 0.000 0.000 0.208 285 K C 2.228 178.636 176.600 -0.319 0.000 1.048 285 K CA 2.116 57.851 56.287 -0.921 0.000 0.928 285 K CB -0.181 31.814 32.500 -0.842 0.000 0.713 285 K HN 0.591 nan 8.250 nan 0.000 0.442 286 E N 0.513 120.636 120.200 -0.128 0.000 2.058 286 E HA -0.209 4.141 4.350 0.000 0.000 0.194 286 E C 1.976 178.624 176.600 0.081 0.000 0.997 286 E CA 1.537 57.934 56.400 -0.006 0.000 0.801 286 E CB -0.090 29.625 29.700 0.025 0.000 0.746 286 E HN 0.388 nan 8.360 nan 0.000 0.450 287 I N 0.743 121.397 120.570 0.140 0.000 2.142 287 I HA -0.280 3.891 4.170 0.000 0.000 0.240 287 I C 2.397 178.731 176.117 0.362 0.000 1.078 287 I CA 1.045 62.521 61.300 0.293 0.000 1.343 287 I CB -0.207 38.012 38.000 0.365 0.000 1.046 287 I HN 0.202 nan 8.210 nan 0.000 0.405 288 I N 0.091 120.810 120.570 0.247 0.000 2.252 288 I HA -0.281 3.889 4.170 0.000 0.000 0.245 288 I C 2.523 178.786 176.117 0.243 0.000 1.102 288 I CA 1.306 62.760 61.300 0.255 0.000 1.385 288 I CB -0.496 37.643 38.000 0.232 0.000 1.064 288 I HN 0.307 nan 8.210 nan 0.000 0.414 289 Q N 0.518 120.400 119.800 0.138 0.000 2.170 289 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 289 Q C 1.973 178.061 176.000 0.148 0.000 0.976 289 Q CA 1.481 57.360 55.803 0.126 0.000 0.858 289 Q CB -0.213 28.561 28.738 0.059 0.000 0.907 289 Q HN 0.624 nan 8.270 nan 0.000 0.433 290 G N -1.070 107.833 108.800 0.172 0.000 3.337 290 G HA2 -0.088 3.872 3.960 0.000 0.000 0.246 290 G HA3 -0.088 3.872 3.960 0.000 0.000 0.246 290 G C 0.575 175.573 174.900 0.163 0.000 1.131 290 G CA -0.557 44.626 45.100 0.138 0.000 0.773 290 G HN 0.343 nan 8.290 nan 0.000 0.544 291 W N 0.726 122.072 121.300 0.076 0.000 2.388 291 W HA 0.069 4.729 4.660 0.000 0.000 0.294 291 W C 1.454 177.993 176.519 0.033 0.000 1.212 291 W CA 1.921 59.310 57.345 0.074 0.000 1.271 291 W CB 0.334 29.856 29.460 0.103 0.000 1.126 291 W HN 0.338 nan 8.180 nan 0.000 0.535 292 G N -1.282 107.625 108.800 0.177 0.000 3.254 292 G HA2 -0.065 3.896 3.960 0.000 0.000 0.219 292 G HA3 -0.065 3.896 3.960 0.000 0.000 0.219 292 G C 0.390 175.377 174.900 0.145 0.000 0.964 292 G CA -0.246 44.903 45.100 0.082 0.000 0.823 292 G HN 0.482 nan 8.290 nan 0.000 0.579 293 G N 0.000 108.932 108.800 0.220 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 293 G CA 0.000 45.222 45.100 0.204 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925