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 1k5g_1_L DATA FIRST_RESID 2 DATA SEQUENCE ARFSIEGKSL KLDAITTEDE KSVFAVLLED DSVKEIVLSG NTIGTEAARW DATA SEQUENCE LSENIASKKD LEIAEFSDIF TGRVKDEIPE ALRLLLQALL KCPKLHTVRL DATA SEQUENCE SDNAFGPTAQ EPLIDFLSKH TPLEHLYLHN NGLGPQAGAK IARALQELAV DATA SEQUENCE NKKAKNAPPL RSIICGRNRL ENGSMKEWAK TFQSHRLLHT VKMVQNGIRP DATA SEQUENCE EGIEHLLLEG LAYCQELKVL DLQDNTFTHL GSSALAIALK SWPNLRELGL DATA SEQUENCE NDCLLSARGA AAVVDAFSKL ENIGLQTLRL QYNEIELDAV RTLKTVIDEK DATA SEQUENCE MPDLLFLELN GNRFSEEDDV VDEIREVFST RGRGELDELD DMEE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.635 177.584 0.085 0.000 1.274 2 A CA 0.000 52.077 52.037 0.067 0.000 0.836 2 A CB 0.000 19.032 19.000 0.053 0.000 0.831 3 R N 0.150 120.705 120.500 0.091 0.000 2.439 3 R HA 0.682 5.021 4.340 -0.001 0.000 0.310 3 R C -1.794 174.594 176.300 0.146 0.000 0.955 3 R CA -0.555 55.605 56.100 0.100 0.000 0.853 3 R CB 0.867 31.195 30.300 0.047 0.000 1.171 3 R HN 0.300 nan 8.270 nan 0.000 0.449 4 F N 2.925 122.899 119.950 0.040 0.000 2.458 4 F HA 0.594 5.121 4.527 -0.001 0.000 0.336 4 F C -1.102 174.716 175.800 0.030 0.000 1.114 4 F CA -0.227 57.796 58.000 0.039 0.000 0.987 4 F CB 2.046 41.090 39.000 0.074 0.000 1.130 4 F HN 0.468 nan 8.300 nan 0.000 0.458 5 S N 5.755 120.838 115.700 -1.029 0.000 2.535 5 S HA 0.553 5.022 4.470 -0.001 0.000 0.272 5 S C -0.382 173.753 174.600 -0.773 0.000 1.149 5 S CA -0.695 57.067 58.200 -0.731 0.000 0.888 5 S CB 0.993 64.010 63.200 -0.305 0.000 1.110 5 S HN 0.695 nan 8.310 nan 0.000 0.463 6 I N 0.679 120.936 120.570 -0.521 0.000 3.658 6 I HA 0.453 4.622 4.170 -0.001 0.000 0.328 6 I C 0.344 176.333 176.117 -0.212 0.000 1.567 6 I CA -0.505 60.571 61.300 -0.373 0.000 1.078 6 I CB 0.226 38.017 38.000 -0.348 0.000 1.267 6 I HN 0.558 nan 8.210 nan 0.000 0.495 7 E N 2.492 122.581 120.200 -0.186 0.000 2.652 7 E HA 0.094 4.443 4.350 -0.001 0.000 0.255 7 E C 1.517 178.054 176.600 -0.104 0.000 0.952 7 E CA 1.329 57.656 56.400 -0.121 0.000 0.947 7 E CB 0.312 29.949 29.700 -0.106 0.000 0.912 7 E HN 0.654 nan 8.360 nan 0.000 0.489 8 G N 4.557 113.307 108.800 -0.082 0.000 2.196 8 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.268 8 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.268 8 G C 0.783 175.641 174.900 -0.070 0.000 0.975 8 G CA 0.692 45.751 45.100 -0.069 0.000 0.648 8 G HN 0.660 nan 8.290 nan 0.000 0.538 9 K N 0.469 120.817 120.400 -0.087 0.000 2.574 9 K HA 0.189 4.508 4.320 -0.001 0.000 0.193 9 K C 1.429 177.992 176.600 -0.061 0.000 1.035 9 K CA 0.612 56.849 56.287 -0.083 0.000 0.982 9 K CB -0.109 32.323 32.500 -0.113 0.000 0.795 9 K HN 0.397 nan 8.250 nan 0.000 0.491 10 S N 1.116 116.785 115.700 -0.052 0.000 3.410 10 S HA -0.158 4.311 4.470 -0.001 0.000 0.369 10 S C -0.042 174.541 174.600 -0.028 0.000 0.961 10 S CA 0.357 58.535 58.200 -0.036 0.000 1.248 10 S CB -1.209 61.972 63.200 -0.031 0.000 0.914 10 S HN 0.293 nan 8.310 nan 0.000 0.497 11 L N 0.997 122.204 121.223 -0.027 0.000 2.312 11 L HA 0.352 4.692 4.340 -0.001 0.000 0.281 11 L C 0.856 177.729 176.870 0.005 0.000 1.070 11 L CA -0.261 54.572 54.840 -0.011 0.000 0.805 11 L CB 0.910 42.965 42.059 -0.007 0.000 1.174 11 L HN 0.140 nan 8.230 nan 0.000 0.434 12 K N 4.838 125.242 120.400 0.007 0.000 2.333 12 K HA 0.281 4.600 4.320 -0.001 0.000 0.241 12 K C -0.575 176.037 176.600 0.020 0.000 1.193 12 K CA -0.363 55.932 56.287 0.014 0.000 1.142 12 K CB -0.040 32.465 32.500 0.009 0.000 1.731 12 K HN 0.562 nan 8.250 nan 0.000 0.344 13 L N 4.143 125.386 121.223 0.034 0.000 2.448 13 L HA 0.026 4.365 4.340 -0.001 0.000 0.278 13 L C 0.814 177.693 176.870 0.015 0.000 1.201 13 L CA -0.356 54.506 54.840 0.037 0.000 1.036 13 L CB 0.241 42.352 42.059 0.087 0.000 1.325 13 L HN 0.498 nan 8.230 nan 0.000 0.441 14 D N 1.696 122.096 120.400 -0.000 0.000 2.149 14 D HA -0.005 4.634 4.640 -0.001 0.000 0.206 14 D C 1.558 177.845 176.300 -0.023 0.000 0.967 14 D CA 1.387 55.386 54.000 -0.001 0.000 0.848 14 D CB 0.659 41.458 40.800 -0.001 0.000 0.998 14 D HN 0.599 nan 8.370 nan 0.000 0.474 15 A N -0.207 122.580 122.820 -0.056 0.000 1.971 15 A HA 0.335 4.654 4.320 -0.001 0.000 0.200 15 A C 0.615 178.087 177.584 -0.186 0.000 1.658 15 A CA -0.033 51.955 52.037 -0.081 0.000 0.962 15 A CB 0.623 19.588 19.000 -0.058 0.000 1.053 15 A HN 0.161 nan 8.150 nan 0.000 0.533 16 I N 1.000 121.416 120.570 -0.257 0.000 6.847 16 I HA -0.234 3.935 4.170 -0.001 0.000 0.126 16 I C 0.645 176.462 176.117 -0.499 0.000 1.831 16 I CA 0.549 61.542 61.300 -0.513 0.000 2.038 16 I CB -1.783 35.620 38.000 -0.996 0.000 3.553 16 I HN 0.628 nan 8.210 nan 0.000 0.169 17 T N -1.930 112.468 114.554 -0.259 0.000 3.151 17 T HA 0.068 4.418 4.350 -0.001 0.000 0.257 17 T C 0.656 175.312 174.700 -0.074 0.000 0.872 17 T CA 0.607 62.629 62.100 -0.130 0.000 0.873 17 T CB 0.583 69.417 68.868 -0.056 0.000 1.272 17 T HN 0.495 nan 8.240 nan 0.000 0.543 18 T N 1.135 115.642 114.554 -0.078 0.000 2.748 18 T HA 0.198 4.547 4.350 -0.001 0.000 0.304 18 T C 1.357 176.037 174.700 -0.033 0.000 1.041 18 T CA -0.136 61.939 62.100 -0.042 0.000 1.033 18 T CB 0.686 69.531 68.868 -0.038 0.000 0.995 18 T HN 0.174 nan 8.240 nan 0.000 0.536 19 E N 1.174 121.367 120.200 -0.012 0.000 2.038 19 E HA -0.086 4.263 4.350 -0.001 0.000 0.195 19 E C 0.562 177.160 176.600 -0.003 0.000 1.000 19 E CA 1.484 57.885 56.400 0.002 0.000 0.803 19 E CB -0.506 29.198 29.700 0.007 0.000 0.750 19 E HN 0.734 nan 8.360 nan 0.000 0.448 20 D N -0.606 119.788 120.400 -0.010 0.000 2.314 20 D HA 0.052 4.691 4.640 -0.001 0.000 0.252 20 D C 1.071 177.355 176.300 -0.027 0.000 1.295 20 D CA 0.475 54.468 54.000 -0.011 0.000 0.995 20 D CB 0.331 41.123 40.800 -0.013 0.000 1.125 20 D HN 0.076 nan 8.370 nan 0.000 0.537 21 E N -1.423 118.766 120.200 -0.018 0.000 4.724 21 E HA -0.360 3.989 4.350 -0.001 0.000 0.169 21 E C 1.380 177.973 176.600 -0.012 0.000 1.223 21 E CA 1.823 58.212 56.400 -0.020 0.000 2.386 21 E CB -0.674 28.973 29.700 -0.088 0.000 1.790 21 E HN 0.334 nan 8.360 nan 0.000 0.449 22 K N 0.270 120.622 120.400 -0.079 0.000 2.167 22 K HA -0.037 4.283 4.320 -0.001 0.000 0.203 22 K C 2.254 178.912 176.600 0.096 0.000 1.052 22 K CA 1.278 57.523 56.287 -0.071 0.000 0.956 22 K CB -0.024 32.459 32.500 -0.028 0.000 0.735 22 K HN 0.324 nan 8.250 nan 0.000 0.451 23 S N 0.664 116.402 115.700 0.063 0.000 2.382 23 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 23 S C 2.101 176.743 174.600 0.070 0.000 1.027 23 S CA 1.133 59.374 58.200 0.068 0.000 0.991 23 S CB -0.695 62.525 63.200 0.033 0.000 0.823 23 S HN -0.012 nan 8.310 nan 0.000 0.469 24 V N 0.646 120.583 119.914 0.037 0.000 2.332 24 V HA -0.111 4.009 4.120 -0.001 0.000 0.248 24 V C 1.455 177.487 176.094 -0.103 0.000 1.055 24 V CA 1.588 63.831 62.300 -0.096 0.000 1.038 24 V CB -0.966 30.714 31.823 -0.239 0.000 0.651 24 V HN 0.578 nan 8.190 nan 0.000 0.450 25 F N -0.160 119.865 119.950 0.125 0.000 2.916 25 F HA 0.538 5.065 4.527 -0.001 0.000 0.294 25 F C 1.533 177.391 175.800 0.096 0.000 1.189 25 F CA 0.210 58.288 58.000 0.130 0.000 1.369 25 F CB -0.728 38.352 39.000 0.134 0.000 0.961 25 F HN -0.002 nan 8.300 nan 0.000 0.508 26 A N 0.016 122.969 122.820 0.222 0.000 1.841 26 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 26 A C 2.255 179.911 177.584 0.120 0.000 1.195 26 A CA 1.738 53.874 52.037 0.164 0.000 0.611 26 A CB -0.959 18.115 19.000 0.123 0.000 0.835 26 A HN 0.186 nan 8.150 nan 0.000 0.443 27 V N 0.371 120.381 119.914 0.159 0.000 2.527 27 V HA -0.257 3.862 4.120 -0.001 0.000 0.255 27 V C 2.400 178.521 176.094 0.045 0.000 1.081 27 V CA 1.752 64.153 62.300 0.168 0.000 1.092 27 V CB -0.964 31.072 31.823 0.355 0.000 0.673 27 V HN 0.538 nan 8.190 nan 0.000 0.470 28 L N -0.686 120.438 121.223 -0.165 0.000 2.068 28 L HA 0.023 4.363 4.340 -0.001 0.000 0.204 28 L C 2.244 179.051 176.870 -0.106 0.000 1.076 28 L CA 1.781 56.427 54.840 -0.323 0.000 0.753 28 L CB -0.716 40.996 42.059 -0.579 0.000 0.910 28 L HN 0.263 nan 8.230 nan 0.000 0.439 29 L N 0.032 121.247 121.223 -0.014 0.000 2.017 29 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 29 L C 2.633 179.501 176.870 -0.004 0.000 1.073 29 L CA 1.851 56.688 54.840 -0.006 0.000 0.745 29 L CB -0.403 41.700 42.059 0.073 0.000 0.894 29 L HN 0.412 nan 8.230 nan 0.000 0.432 30 E N -0.661 119.552 120.200 0.022 0.000 2.028 30 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 30 E C 0.863 177.473 176.600 0.016 0.000 0.988 30 E CA 0.798 57.212 56.400 0.023 0.000 0.799 30 E CB -0.255 29.468 29.700 0.038 0.000 0.755 30 E HN 0.211 nan 8.360 nan 0.000 0.447 31 D N 0.882 121.295 120.400 0.022 0.000 2.339 31 D HA 0.008 4.647 4.640 -0.001 0.000 0.241 31 D C -0.359 175.947 176.300 0.012 0.000 1.183 31 D CA -0.069 53.946 54.000 0.025 0.000 0.859 31 D CB 0.966 41.794 40.800 0.047 0.000 1.067 31 D HN 0.115 nan 8.370 nan 0.000 0.484 32 D N 1.516 121.921 120.400 0.007 0.000 2.354 32 D HA -0.092 4.547 4.640 -0.001 0.000 0.209 32 D C 0.698 177.005 176.300 0.011 0.000 1.015 32 D CA 0.294 54.294 54.000 -0.000 0.000 0.867 32 D CB 0.492 41.288 40.800 -0.007 0.000 0.933 32 D HN 0.200 nan 8.370 nan 0.000 0.520 33 S N 1.151 116.863 115.700 0.020 0.000 2.849 33 S HA 0.170 4.639 4.470 -0.001 0.000 0.244 33 S C -0.010 174.612 174.600 0.037 0.000 1.297 33 S CA -0.385 57.830 58.200 0.025 0.000 1.241 33 S CB -0.445 62.770 63.200 0.025 0.000 0.958 33 S HN -0.176 nan 8.310 nan 0.000 0.489 34 V N 2.601 122.541 119.914 0.042 0.000 2.567 34 V HA 0.349 4.469 4.120 -0.001 0.000 0.289 34 V C 0.808 176.935 176.094 0.055 0.000 1.049 34 V CA -0.167 62.171 62.300 0.062 0.000 0.969 34 V CB 1.737 33.609 31.823 0.082 0.000 0.995 34 V HN 0.537 nan 8.190 nan 0.000 0.471 35 K N 2.199 122.634 120.400 0.060 0.000 2.350 35 K HA 0.257 4.576 4.320 -0.001 0.000 0.196 35 K C 0.408 177.034 176.600 0.043 0.000 1.084 35 K CA 0.204 56.516 56.287 0.041 0.000 0.967 35 K CB 0.808 33.333 32.500 0.042 0.000 0.950 35 K HN 0.681 nan 8.250 nan 0.000 0.512 36 E N 1.198 121.443 120.200 0.075 0.000 2.256 36 E HA 0.354 4.704 4.350 -0.001 0.000 0.268 36 E C -1.463 175.228 176.600 0.151 0.000 0.877 36 E CA -0.400 56.050 56.400 0.084 0.000 0.757 36 E CB 1.490 31.228 29.700 0.064 0.000 1.183 36 E HN 0.000 nan 8.360 nan 0.000 0.418 37 I N 4.059 124.742 120.570 0.188 0.000 2.406 37 I HA 0.361 4.530 4.170 -0.001 0.000 0.290 37 I C -0.852 175.442 176.117 0.295 0.000 0.999 37 I CA -1.040 60.453 61.300 0.322 0.000 1.124 37 I CB 1.976 40.217 38.000 0.401 0.000 1.289 37 I HN 0.264 nan 8.210 nan 0.000 0.441 38 V N 7.422 127.468 119.914 0.222 0.000 2.444 38 V HA 0.334 4.453 4.120 -0.001 0.000 0.294 38 V C 0.393 176.538 176.094 0.085 0.000 1.022 38 V CA -0.238 62.140 62.300 0.130 0.000 0.850 38 V CB 1.907 33.737 31.823 0.011 0.000 0.992 38 V HN 0.650 nan 8.190 nan 0.000 0.426 39 L N 2.146 123.419 121.223 0.084 0.000 2.817 39 L HA 0.252 4.592 4.340 -0.001 0.000 0.248 39 L C 1.202 178.033 176.870 -0.066 0.000 1.133 39 L CA 0.126 54.959 54.840 -0.012 0.000 0.935 39 L CB 0.628 42.592 42.059 -0.159 0.000 1.266 39 L HN 0.590 nan 8.230 nan 0.000 0.535 40 S N 0.914 116.589 115.700 -0.042 0.000 2.553 40 S HA 0.175 4.644 4.470 -0.001 0.000 0.293 40 S C 1.280 175.838 174.600 -0.070 0.000 1.296 40 S CA 0.968 59.133 58.200 -0.058 0.000 1.046 40 S CB 0.262 63.440 63.200 -0.037 0.000 0.810 40 S HN 0.640 nan 8.310 nan 0.000 0.505 41 G N 2.345 111.104 108.800 -0.069 0.000 2.182 41 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.248 41 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.248 41 G C -0.283 174.582 174.900 -0.058 0.000 1.042 41 G CA -0.161 44.903 45.100 -0.060 0.000 0.775 41 G HN 0.678 nan 8.290 nan 0.000 0.501 42 N N -0.876 117.783 118.700 -0.068 0.000 2.610 42 N HA 0.567 5.306 4.740 -0.001 0.000 0.264 42 N C -0.829 174.649 175.510 -0.053 0.000 1.348 42 N CA -0.118 52.903 53.050 -0.048 0.000 0.819 42 N CB 1.607 40.075 38.487 -0.032 0.000 1.521 42 N HN 0.197 nan 8.380 nan 0.000 0.497 43 T N -0.043 114.505 114.554 -0.010 0.000 2.801 43 T HA 0.525 4.875 4.350 -0.001 0.000 0.306 43 T C 0.463 175.194 174.700 0.051 0.000 1.020 43 T CA -0.464 61.654 62.100 0.030 0.000 0.948 43 T CB 0.042 68.944 68.868 0.058 0.000 0.962 43 T HN 0.297 nan 8.240 nan 0.000 0.465 44 I N 3.080 123.681 120.570 0.052 0.000 2.325 44 I HA 0.434 4.603 4.170 -0.001 0.000 0.291 44 I C 1.251 177.495 176.117 0.211 0.000 1.019 44 I CA -0.548 60.803 61.300 0.085 0.000 1.302 44 I CB 0.899 38.890 38.000 -0.015 0.000 1.401 44 I HN 0.755 nan 8.210 nan 0.000 0.485 45 G N 3.205 112.077 108.800 0.119 0.000 2.580 45 G HA2 0.259 4.218 3.960 -0.001 0.000 0.278 45 G HA3 0.259 4.218 3.960 -0.001 0.000 0.278 45 G C 1.047 176.004 174.900 0.096 0.000 1.212 45 G CA -0.062 45.098 45.100 0.101 0.000 0.939 45 G HN 0.682 nan 8.290 nan 0.000 0.513 46 T N -1.005 113.586 114.554 0.061 0.000 2.746 46 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 46 T C 1.837 176.566 174.700 0.048 0.000 1.039 46 T CA 1.492 63.622 62.100 0.051 0.000 1.142 46 T CB -0.161 68.719 68.868 0.021 0.000 0.866 46 T HN 0.388 nan 8.240 nan 0.000 0.444 47 E N 2.013 122.234 120.200 0.035 0.000 2.038 47 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 47 E C 2.638 179.265 176.600 0.045 0.000 1.000 47 E CA 1.614 58.035 56.400 0.035 0.000 0.803 47 E CB -0.959 28.751 29.700 0.017 0.000 0.750 47 E HN 0.652 nan 8.360 nan 0.000 0.448 48 A N 1.093 123.921 122.820 0.013 0.000 1.969 48 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 48 A C 2.382 179.985 177.584 0.031 0.000 1.169 48 A CA 1.965 53.986 52.037 -0.026 0.000 0.635 48 A CB -0.520 18.431 19.000 -0.081 0.000 0.810 48 A HN 0.261 nan 8.150 nan 0.000 0.445 49 A N -0.010 122.842 122.820 0.054 0.000 1.902 49 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 49 A C 2.210 179.836 177.584 0.070 0.000 1.181 49 A CA 1.831 53.908 52.037 0.068 0.000 0.623 49 A CB -0.488 18.580 19.000 0.114 0.000 0.818 49 A HN 0.588 nan 8.150 nan 0.000 0.443 50 R N -1.724 118.822 120.500 0.077 0.000 2.070 50 R HA -0.221 4.118 4.340 -0.001 0.000 0.233 50 R C 2.043 178.392 176.300 0.081 0.000 1.137 50 R CA 2.021 58.161 56.100 0.067 0.000 0.945 50 R CB -0.575 29.764 30.300 0.065 0.000 0.845 50 R HN 0.682 nan 8.270 nan 0.000 0.430 51 W N 0.815 122.060 121.300 -0.092 0.000 2.350 51 W HA -0.145 4.515 4.660 -0.001 0.000 0.289 51 W C 1.375 177.794 176.519 -0.167 0.000 1.215 51 W CA 1.236 58.505 57.345 -0.126 0.000 1.236 51 W CB 0.034 29.400 29.460 -0.157 0.000 1.130 51 W HN 0.128 nan 8.180 nan 0.000 0.541 52 L N -0.263 121.071 121.223 0.186 0.000 2.341 52 L HA -0.098 4.241 4.340 -0.001 0.000 0.214 52 L C 2.457 179.294 176.870 -0.055 0.000 1.115 52 L CA 0.736 55.597 54.840 0.036 0.000 0.820 52 L CB -0.678 41.386 42.059 0.008 0.000 0.944 52 L HN -0.137 nan 8.230 nan 0.000 0.452 53 S N -0.004 115.678 115.700 -0.031 0.000 2.357 53 S HA -0.155 4.315 4.470 -0.001 0.000 0.221 53 S C 1.773 176.326 174.600 -0.079 0.000 1.031 53 S CA 1.147 59.339 58.200 -0.015 0.000 0.982 53 S CB -0.036 63.171 63.200 0.011 0.000 0.853 53 S HN 0.440 nan 8.310 nan 0.000 0.458 54 E N 1.382 121.490 120.200 -0.153 0.000 2.085 54 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 54 E C 1.195 177.639 176.600 -0.260 0.000 0.994 54 E CA 0.843 57.120 56.400 -0.205 0.000 0.801 54 E CB -0.153 29.385 29.700 -0.270 0.000 0.743 54 E HN 0.301 nan 8.360 nan 0.000 0.453 55 N N 0.113 118.581 118.700 -0.387 0.000 2.449 55 N HA 0.065 4.805 4.740 -0.001 0.000 0.191 55 N C 1.156 176.550 175.510 -0.193 0.000 1.161 55 N CA 0.433 53.256 53.050 -0.379 0.000 0.863 55 N CB 0.483 38.570 38.487 -0.667 0.000 0.980 55 N HN 0.240 nan 8.380 nan 0.000 0.458 56 I N -0.458 120.049 120.570 -0.105 0.000 3.616 56 I HA 0.064 4.233 4.170 -0.001 0.000 0.296 56 I C 2.055 178.171 176.117 -0.002 0.000 1.226 56 I CA 0.106 61.398 61.300 -0.014 0.000 1.394 56 I CB 0.082 38.123 38.000 0.069 0.000 1.171 56 I HN -0.077 nan 8.210 nan 0.000 0.442 57 A N 1.306 124.117 122.820 -0.015 0.000 1.940 57 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 57 A C 2.444 180.021 177.584 -0.012 0.000 1.176 57 A CA 2.358 54.395 52.037 -0.000 0.000 0.631 57 A CB -0.785 18.209 19.000 -0.010 0.000 0.814 57 A HN 0.524 nan 8.150 nan 0.000 0.446 58 S N -0.071 115.605 115.700 -0.040 0.000 2.399 58 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 58 S C 0.836 175.424 174.600 -0.021 0.000 1.022 58 S CA 0.840 59.017 58.200 -0.040 0.000 0.983 58 S CB -0.293 62.867 63.200 -0.067 0.000 0.803 58 S HN 0.412 nan 8.310 nan 0.000 0.480 59 K N 2.270 122.662 120.400 -0.014 0.000 2.083 59 K HA 0.228 4.547 4.320 -0.001 0.000 0.246 59 K C 0.301 176.910 176.600 0.015 0.000 1.160 59 K CA -0.073 56.216 56.287 0.003 0.000 1.060 59 K CB 0.320 32.828 32.500 0.013 0.000 1.417 59 K HN 0.265 nan 8.250 nan 0.000 0.329 60 K N 0.649 121.055 120.400 0.010 0.000 2.432 60 K HA -0.048 4.271 4.320 -0.001 0.000 0.196 60 K C 0.353 176.963 176.600 0.016 0.000 1.038 60 K CA 0.610 56.905 56.287 0.014 0.000 0.986 60 K CB 0.397 32.902 32.500 0.008 0.000 0.782 60 K HN 0.351 nan 8.250 nan 0.000 0.485 61 D N 0.729 121.139 120.400 0.017 0.000 2.340 61 D HA 0.005 4.644 4.640 -0.001 0.000 0.217 61 D C 0.144 176.452 176.300 0.013 0.000 1.081 61 D CA -0.202 53.807 54.000 0.017 0.000 0.842 61 D CB 0.101 40.913 40.800 0.020 0.000 0.934 61 D HN 0.005 nan 8.370 nan 0.000 0.511 62 L N 1.319 122.552 121.223 0.016 0.000 2.525 62 L HA -0.046 4.293 4.340 -0.001 0.000 0.278 62 L C 1.139 177.985 176.870 -0.040 0.000 1.218 62 L CA 0.993 55.838 54.840 0.008 0.000 0.878 62 L CB 0.527 42.602 42.059 0.026 0.000 1.127 62 L HN -0.086 nan 8.230 nan 0.000 0.492 63 E N 4.164 124.310 120.200 -0.090 0.000 2.414 63 E HA 0.306 4.655 4.350 -0.001 0.000 0.208 63 E C -0.478 175.928 176.600 -0.323 0.000 0.820 63 E CA 0.105 56.334 56.400 -0.285 0.000 1.143 63 E CB 0.721 30.275 29.700 -0.242 0.000 1.150 63 E HN 0.510 nan 8.360 nan 0.000 0.540 64 I N 0.857 121.360 120.570 -0.112 0.000 2.533 64 I HA 0.435 4.604 4.170 -0.001 0.000 0.290 64 I C -1.141 174.954 176.117 -0.037 0.000 1.056 64 I CA -0.927 60.348 61.300 -0.041 0.000 1.057 64 I CB 2.209 40.226 38.000 0.027 0.000 1.240 64 I HN -0.110 nan 8.210 nan 0.000 0.423 65 A N 4.793 127.550 122.820 -0.105 0.000 2.323 65 A HA 0.507 4.827 4.320 -0.001 0.000 0.305 65 A C -0.538 176.946 177.584 -0.167 0.000 1.275 65 A CA -0.441 51.444 52.037 -0.254 0.000 0.804 65 A CB 0.657 19.247 19.000 -0.682 0.000 1.152 65 A HN 0.586 nan 8.150 nan 0.000 0.487 66 E N 2.950 123.207 120.200 0.094 0.000 1.986 66 E HA 0.280 4.629 4.350 -0.001 0.000 0.264 66 E C -0.701 176.153 176.600 0.423 0.000 1.023 66 E CA -0.040 56.447 56.400 0.146 0.000 0.834 66 E CB 0.011 29.761 29.700 0.085 0.000 1.111 66 E HN 0.707 nan 8.360 nan 0.000 0.417 67 F N 0.666 120.611 119.950 -0.008 0.000 2.639 67 F HA 0.125 4.651 4.527 -0.001 0.000 0.302 67 F C 0.969 176.735 175.800 -0.056 0.000 1.097 67 F CA -0.604 57.375 58.000 -0.034 0.000 1.294 67 F CB 0.817 39.803 39.000 -0.023 0.000 1.027 67 F HN 0.048 nan 8.300 nan 0.000 0.550 68 S N 0.749 116.531 115.700 0.138 0.000 2.568 68 S HA -0.073 4.396 4.470 -0.001 0.000 0.282 68 S C 0.016 174.603 174.600 -0.022 0.000 1.338 68 S CA -0.053 58.178 58.200 0.051 0.000 1.045 68 S CB 0.325 63.545 63.200 0.033 0.000 0.873 68 S HN 0.515 nan 8.310 nan 0.000 0.516 69 D N 0.685 121.053 120.400 -0.053 0.000 3.400 69 D HA -0.189 4.450 4.640 -0.001 0.000 0.226 69 D C 0.182 176.395 176.300 -0.145 0.000 1.152 69 D CA 1.183 55.135 54.000 -0.080 0.000 1.008 69 D CB -1.179 39.592 40.800 -0.049 0.000 0.866 69 D HN 0.622 nan 8.370 nan 0.000 0.402 70 I N -1.217 119.191 120.570 -0.269 0.000 4.620 70 I HA 0.308 4.477 4.170 -0.001 0.000 0.347 70 I C 0.280 176.088 176.117 -0.516 0.000 1.302 70 I CA -0.612 60.422 61.300 -0.442 0.000 1.277 70 I CB -0.119 37.468 38.000 -0.689 0.000 1.566 70 I HN 0.133 nan 8.210 nan 0.000 0.547 71 F N 2.180 122.127 119.950 -0.005 0.000 2.746 71 F HA 0.187 4.713 4.527 -0.001 0.000 0.320 71 F C 1.112 176.911 175.800 -0.002 0.000 1.097 71 F CA -0.342 57.663 58.000 0.008 0.000 1.195 71 F CB 0.797 39.820 39.000 0.037 0.000 1.056 71 F HN -0.044 nan 8.300 nan 0.000 0.562 72 T N -0.384 114.243 114.554 0.122 0.000 2.609 72 T HA 0.260 4.609 4.350 -0.001 0.000 0.257 72 T C 1.225 175.969 174.700 0.073 0.000 1.032 72 T CA 0.926 63.069 62.100 0.072 0.000 1.244 72 T CB 0.190 69.074 68.868 0.027 0.000 1.003 72 T HN 0.684 nan 8.240 nan 0.000 0.507 73 G N 2.941 111.782 108.800 0.070 0.000 2.255 73 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.196 73 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.196 73 G C 0.202 175.135 174.900 0.055 0.000 0.998 73 G CA -0.712 44.420 45.100 0.053 0.000 0.656 73 G HN 0.809 nan 8.290 nan 0.000 0.490 74 R N 1.180 121.727 120.500 0.079 0.000 2.390 74 R HA 0.558 4.897 4.340 -0.001 0.000 0.291 74 R C 0.892 177.196 176.300 0.008 0.000 1.070 74 R CA 0.189 56.317 56.100 0.045 0.000 1.014 74 R CB 1.252 31.582 30.300 0.051 0.000 1.007 74 R HN 0.718 nan 8.270 nan 0.000 0.466 75 V N 0.020 119.930 119.914 -0.007 0.000 3.170 75 V HA 0.193 4.312 4.120 -0.001 0.000 0.309 75 V C 1.662 177.738 176.094 -0.031 0.000 1.071 75 V CA -0.742 61.551 62.300 -0.011 0.000 1.063 75 V CB 0.831 32.650 31.823 -0.006 0.000 1.123 75 V HN 0.776 nan 8.190 nan 0.000 0.464 76 K N -0.241 120.147 120.400 -0.020 0.000 2.160 76 K HA -0.265 4.055 4.320 -0.001 0.000 0.206 76 K C 1.431 178.009 176.600 -0.036 0.000 1.047 76 K CA 2.221 58.493 56.287 -0.025 0.000 0.930 76 K CB -0.549 31.945 32.500 -0.010 0.000 0.720 76 K HN 0.790 nan 8.250 nan 0.000 0.450 77 D N 1.859 122.242 120.400 -0.029 0.000 2.221 77 D HA -0.213 4.426 4.640 -0.001 0.000 0.204 77 D C 1.656 177.933 176.300 -0.039 0.000 0.982 77 D CA 1.745 55.729 54.000 -0.027 0.000 0.857 77 D CB 0.164 40.954 40.800 -0.017 0.000 0.934 77 D HN 0.745 nan 8.370 nan 0.000 0.475 78 E N -1.252 118.913 120.200 -0.058 0.000 2.500 78 E HA 0.102 4.452 4.350 -0.001 0.000 0.217 78 E C 2.204 178.711 176.600 -0.154 0.000 0.848 78 E CA -0.243 56.112 56.400 -0.075 0.000 1.217 78 E CB -0.525 29.149 29.700 -0.044 0.000 1.217 78 E HN 0.220 nan 8.360 nan 0.000 0.573 79 I N 2.016 122.445 120.570 -0.235 0.000 2.142 79 I HA -0.129 4.040 4.170 -0.001 0.000 0.240 79 I C -0.579 175.330 176.117 -0.346 0.000 1.078 79 I CA 1.290 62.301 61.300 -0.483 0.000 1.343 79 I CB -1.028 36.701 38.000 -0.451 0.000 1.046 79 I HN 0.082 nan 8.210 nan 0.000 0.405 80 P HA -0.217 nan 4.420 nan 0.000 0.216 80 P C 1.505 178.737 177.300 -0.113 0.000 1.157 80 P CA 1.467 64.478 63.100 -0.148 0.000 0.880 80 P CB -0.005 31.637 31.700 -0.098 0.000 0.791 81 E N -0.600 119.546 120.200 -0.089 0.000 2.007 81 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 81 E C 2.115 178.697 176.600 -0.030 0.000 0.999 81 E CA 1.711 58.083 56.400 -0.048 0.000 0.811 81 E CB -1.071 28.609 29.700 -0.033 0.000 0.762 81 E HN 0.022 nan 8.360 nan 0.000 0.450 82 A N 1.361 124.160 122.820 -0.035 0.000 1.903 82 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 82 A C 2.316 179.971 177.584 0.118 0.000 1.191 82 A CA 1.971 54.040 52.037 0.055 0.000 0.638 82 A CB -0.887 18.176 19.000 0.106 0.000 0.823 82 A HN 0.319 nan 8.150 nan 0.000 0.451 83 L N -0.351 120.896 121.223 0.040 0.000 2.012 83 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 83 L C 2.444 179.340 176.870 0.042 0.000 1.073 83 L CA 2.335 57.244 54.840 0.115 0.000 0.748 83 L CB -0.674 41.343 42.059 -0.070 0.000 0.891 83 L HN 0.412 nan 8.230 nan 0.000 0.431 84 R N -0.144 120.350 120.500 -0.011 0.000 2.097 84 R HA -0.188 4.151 4.340 -0.001 0.000 0.236 84 R C 2.288 178.607 176.300 0.031 0.000 1.135 84 R CA 2.391 58.489 56.100 -0.003 0.000 0.934 84 R CB -0.838 29.454 30.300 -0.013 0.000 0.846 84 R HN 0.492 nan 8.270 nan 0.000 0.431 85 L N 0.778 122.027 121.223 0.042 0.000 1.990 85 L HA -0.270 4.069 4.340 -0.001 0.000 0.213 85 L C 2.720 179.635 176.870 0.075 0.000 1.072 85 L CA 1.540 56.411 54.840 0.053 0.000 0.755 85 L CB -0.735 41.355 42.059 0.052 0.000 0.889 85 L HN 0.245 nan 8.230 nan 0.000 0.432 86 L N -0.405 120.884 121.223 0.110 0.000 1.970 86 L HA -0.267 4.072 4.340 -0.001 0.000 0.212 86 L C 2.601 179.539 176.870 0.113 0.000 1.071 86 L CA 1.423 56.364 54.840 0.168 0.000 0.751 86 L CB -0.624 41.600 42.059 0.274 0.000 0.889 86 L HN 0.266 nan 8.230 nan 0.000 0.432 87 L N -0.565 120.670 121.223 0.021 0.000 2.189 87 L HA -0.277 4.062 4.340 -0.001 0.000 0.214 87 L C 2.677 179.594 176.870 0.079 0.000 1.097 87 L CA 1.104 55.858 54.840 -0.143 0.000 0.764 87 L CB -0.479 41.444 42.059 -0.228 0.000 0.900 87 L HN 0.435 nan 8.230 nan 0.000 0.436 88 Q N -0.255 119.599 119.800 0.090 0.000 2.046 88 Q HA -0.205 4.134 4.340 -0.001 0.000 0.200 88 Q C 2.342 178.413 176.000 0.118 0.000 0.975 88 Q CA 1.708 57.577 55.803 0.109 0.000 0.836 88 Q CB -0.023 28.756 28.738 0.068 0.000 0.896 88 Q HN 0.545 nan 8.270 nan 0.000 0.428 89 A N 0.671 123.550 122.820 0.098 0.000 1.841 89 A HA -0.156 4.164 4.320 -0.001 0.000 0.214 89 A C 2.042 179.702 177.584 0.127 0.000 1.195 89 A CA 1.165 53.257 52.037 0.091 0.000 0.611 89 A CB -0.933 18.112 19.000 0.076 0.000 0.835 89 A HN 0.437 nan 8.150 nan 0.000 0.443 90 L N -0.573 120.728 121.223 0.130 0.000 2.064 90 L HA -0.278 4.062 4.340 -0.001 0.000 0.216 90 L C 2.584 179.653 176.870 0.331 0.000 1.077 90 L CA 1.472 56.405 54.840 0.156 0.000 0.766 90 L CB -0.707 41.358 42.059 0.011 0.000 0.890 90 L HN 0.414 nan 8.230 nan 0.000 0.435 91 L N -0.128 121.341 121.223 0.411 0.000 2.189 91 L HA -0.240 4.099 4.340 -0.001 0.000 0.214 91 L C 1.713 178.723 176.870 0.233 0.000 1.097 91 L CA 1.411 56.490 54.840 0.399 0.000 0.764 91 L CB -0.204 42.020 42.059 0.274 0.000 0.900 91 L HN 0.284 nan 8.230 nan 0.000 0.436 92 K N -0.973 119.526 120.400 0.166 0.000 2.708 92 K HA 0.154 4.473 4.320 -0.001 0.000 0.219 92 K C -0.469 176.182 176.600 0.084 0.000 1.068 92 K CA -0.343 55.999 56.287 0.091 0.000 1.212 92 K CB -0.033 32.504 32.500 0.061 0.000 0.978 92 K HN 0.191 nan 8.250 nan 0.000 0.475 93 C N 1.225 120.604 119.300 0.131 0.000 2.362 93 C HA 0.233 4.692 4.460 -0.001 0.000 0.309 93 C C -1.452 173.581 174.990 0.071 0.000 1.110 93 C CA -1.661 57.421 59.018 0.108 0.000 1.485 93 C CB 0.938 28.761 27.740 0.138 0.000 1.949 93 C HN 0.318 nan 8.230 nan 0.000 0.419 94 P HA -0.154 nan 4.420 nan 0.000 0.217 94 P C 1.023 178.308 177.300 -0.025 0.000 1.148 94 P CA 1.504 64.584 63.100 -0.034 0.000 0.828 94 P CB 0.158 31.846 31.700 -0.020 0.000 0.783 95 K N -1.509 118.895 120.400 0.008 0.000 2.372 95 K HA 0.141 4.460 4.320 -0.001 0.000 0.200 95 K C 0.188 176.782 176.600 -0.010 0.000 1.022 95 K CA -0.444 55.850 56.287 0.011 0.000 1.125 95 K CB -0.008 32.498 32.500 0.010 0.000 0.855 95 K HN 0.052 nan 8.250 nan 0.000 0.524 96 L N 2.706 123.962 121.223 0.056 0.000 2.600 96 L HA -0.005 4.334 4.340 -0.001 0.000 0.278 96 L C 0.853 177.830 176.870 0.178 0.000 1.139 96 L CA 0.461 55.343 54.840 0.070 0.000 0.933 96 L CB -0.034 42.157 42.059 0.219 0.000 1.266 96 L HN 0.232 nan 8.230 nan 0.000 0.471 97 H N 0.172 119.350 119.070 0.180 0.000 2.582 97 H HA 0.324 4.879 4.556 -0.001 0.000 0.269 97 H C 0.057 175.492 175.328 0.180 0.000 0.962 97 H CA -0.045 56.098 56.048 0.158 0.000 1.230 97 H CB -0.036 29.799 29.762 0.121 0.000 1.445 97 H HN 0.416 nan 8.280 nan 0.000 0.528 98 T N 1.731 116.562 114.554 0.462 0.000 2.840 98 T HA 0.514 4.863 4.350 -0.001 0.000 0.287 98 T C -1.410 173.407 174.700 0.195 0.000 0.991 98 T CA -0.612 61.754 62.100 0.443 0.000 0.964 98 T CB 1.888 71.093 68.868 0.561 0.000 0.954 98 T HN 0.204 nan 8.240 nan 0.000 0.438 99 V N 5.462 125.491 119.914 0.192 0.000 2.638 99 V HA 0.694 4.814 4.120 -0.001 0.000 0.306 99 V C -1.324 174.850 176.094 0.133 0.000 1.052 99 V CA -0.849 61.477 62.300 0.043 0.000 0.885 99 V CB 1.673 33.491 31.823 -0.009 0.000 0.999 99 V HN 0.816 nan 8.190 nan 0.000 0.424 100 R N 6.110 126.643 120.500 0.056 0.000 2.439 100 R HA 0.545 4.885 4.340 -0.001 0.000 0.310 100 R C -0.526 175.865 176.300 0.151 0.000 0.955 100 R CA -0.515 55.678 56.100 0.155 0.000 0.853 100 R CB 1.862 32.197 30.300 0.059 0.000 1.171 100 R HN 0.738 nan 8.270 nan 0.000 0.449 101 L N 1.239 122.592 121.223 0.217 0.000 3.014 101 L HA 0.213 4.552 4.340 -0.001 0.000 0.263 101 L C 0.050 177.035 176.870 0.193 0.000 1.207 101 L CA -0.022 54.978 54.840 0.267 0.000 1.017 101 L CB 1.010 43.301 42.059 0.386 0.000 1.360 101 L HN 0.488 nan 8.230 nan 0.000 0.560 102 S N 0.218 116.017 115.700 0.165 0.000 2.580 102 S HA -0.000 4.469 4.470 -0.001 0.000 0.266 102 S C 0.410 175.018 174.600 0.014 0.000 1.354 102 S CA -0.134 58.136 58.200 0.116 0.000 1.008 102 S CB 0.292 63.611 63.200 0.198 0.000 0.898 102 S HN 0.393 nan 8.310 nan 0.000 0.555 103 D N 1.098 121.490 120.400 -0.014 0.000 2.746 103 D HA -0.140 4.499 4.640 -0.001 0.000 0.236 103 D C -0.838 175.385 176.300 -0.127 0.000 1.129 103 D CA 0.736 54.706 54.000 -0.050 0.000 0.691 103 D CB -1.239 39.556 40.800 -0.007 0.000 1.077 103 D HN 0.455 nan 8.370 nan 0.000 0.432 104 N N -0.221 118.302 118.700 -0.294 0.000 2.310 104 N HA 0.454 5.194 4.740 -0.001 0.000 0.292 104 N C -0.425 174.732 175.510 -0.588 0.000 1.049 104 N CA -0.423 52.381 53.050 -0.410 0.000 0.849 104 N CB 1.778 39.924 38.487 -0.569 0.000 1.532 104 N HN 0.095 nan 8.380 nan 0.000 0.479 105 A N 2.384 125.067 122.820 -0.230 0.000 2.473 105 A HA 0.308 4.628 4.320 -0.001 0.000 0.282 105 A C -0.170 177.476 177.584 0.103 0.000 1.163 105 A CA 0.444 52.433 52.037 -0.079 0.000 0.827 105 A CB -0.613 18.393 19.000 0.011 0.000 1.098 105 A HN 0.567 nan 8.150 nan 0.000 0.515 106 F N 2.152 122.131 119.950 0.049 0.000 2.444 106 F HA 0.459 4.986 4.527 -0.001 0.000 0.263 106 F C 1.799 177.614 175.800 0.024 0.000 0.912 106 F CA 0.132 58.154 58.000 0.037 0.000 1.122 106 F CB -1.161 37.878 39.000 0.065 0.000 1.246 106 F HN 0.880 nan 8.300 nan 0.000 0.752 107 G N 1.829 110.789 108.800 0.265 0.000 2.726 107 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.261 107 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.261 107 G C -2.006 172.958 174.900 0.107 0.000 1.352 107 G CA -0.139 45.048 45.100 0.145 0.000 0.906 107 G HN 0.187 nan 8.290 nan 0.000 0.566 108 P HA -0.134 nan 4.420 nan 0.000 0.215 108 P C 2.119 179.434 177.300 0.025 0.000 1.157 108 P CA 2.902 66.027 63.100 0.042 0.000 0.874 108 P CB -0.197 31.523 31.700 0.034 0.000 0.790 109 T N -2.429 112.143 114.554 0.030 0.000 3.093 109 T HA -0.086 4.263 4.350 -0.001 0.000 0.270 109 T C 0.982 175.678 174.700 -0.007 0.000 1.170 109 T CA 1.267 63.375 62.100 0.013 0.000 1.072 109 T CB -0.839 68.040 68.868 0.018 0.000 0.863 109 T HN 0.103 nan 8.240 nan 0.000 0.562 110 A N 0.189 123.000 122.820 -0.015 0.000 2.538 110 A HA 0.311 4.631 4.320 -0.001 0.000 0.276 110 A C 1.510 179.000 177.584 -0.156 0.000 0.908 110 A CA 0.192 52.170 52.037 -0.098 0.000 1.042 110 A CB 0.019 18.951 19.000 -0.113 0.000 1.218 110 A HN 0.642 nan 8.150 nan 0.000 0.517 111 Q N -0.215 119.542 119.800 -0.072 0.000 2.369 111 Q HA -0.106 4.233 4.340 -0.001 0.000 0.206 111 Q C 0.844 176.807 176.000 -0.062 0.000 0.963 111 Q CA 1.115 56.883 55.803 -0.058 0.000 0.894 111 Q CB -0.122 28.612 28.738 -0.008 0.000 0.965 111 Q HN 0.400 nan 8.270 nan 0.000 0.475 112 E N 1.795 121.957 120.200 -0.063 0.000 2.021 112 E HA -0.128 4.222 4.350 -0.001 0.000 0.200 112 E C -0.427 176.150 176.600 -0.039 0.000 1.015 112 E CA 1.474 57.848 56.400 -0.043 0.000 0.824 112 E CB -1.611 28.066 29.700 -0.039 0.000 0.762 112 E HN 0.388 nan 8.360 nan 0.000 0.454 113 P HA -0.137 nan 4.420 nan 0.000 0.216 113 P C 1.529 178.827 177.300 -0.003 0.000 1.153 113 P CA 0.911 63.984 63.100 -0.045 0.000 0.858 113 P CB 0.017 31.651 31.700 -0.111 0.000 0.789 114 L N -0.916 120.266 121.223 -0.069 0.000 1.970 114 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 114 L C 2.437 179.357 176.870 0.082 0.000 1.071 114 L CA 1.751 56.597 54.840 0.011 0.000 0.751 114 L CB -1.699 40.338 42.059 -0.036 0.000 0.889 114 L HN -0.028 nan 8.230 nan 0.000 0.432 115 I N -0.752 119.836 120.570 0.031 0.000 2.208 115 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 115 I C 2.216 178.356 176.117 0.038 0.000 1.097 115 I CA 1.309 62.623 61.300 0.023 0.000 1.363 115 I CB -0.346 37.654 38.000 -0.002 0.000 1.051 115 I HN 0.326 nan 8.210 nan 0.000 0.413 116 D N 0.954 121.388 120.400 0.056 0.000 2.098 116 D HA -0.248 4.392 4.640 -0.001 0.000 0.207 116 D C 2.027 178.389 176.300 0.104 0.000 0.979 116 D CA 1.351 55.390 54.000 0.065 0.000 0.878 116 D CB -0.429 40.415 40.800 0.073 0.000 1.028 116 D HN 0.170 nan 8.370 nan 0.000 0.452 117 F N 1.068 121.021 119.950 0.005 0.000 2.050 117 F HA -0.303 4.223 4.527 -0.001 0.000 0.294 117 F C 2.302 178.128 175.800 0.044 0.000 1.113 117 F CA 1.923 59.938 58.000 0.025 0.000 1.225 117 F CB -0.647 38.353 39.000 0.000 0.000 0.953 117 F HN 0.083 nan 8.300 nan 0.000 0.501 118 L N 0.017 121.321 121.223 0.134 0.000 2.129 118 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 118 L C 2.598 179.431 176.870 -0.062 0.000 1.087 118 L CA 1.659 56.509 54.840 0.016 0.000 0.757 118 L CB -0.954 41.175 42.059 0.117 0.000 0.896 118 L HN 0.434 nan 8.230 nan 0.000 0.434 119 S N -1.065 114.609 115.700 -0.044 0.000 2.436 119 S HA -0.074 4.396 4.470 -0.001 0.000 0.228 119 S C 1.811 176.367 174.600 -0.073 0.000 1.014 119 S CA 0.303 58.474 58.200 -0.048 0.000 0.950 119 S CB 0.020 63.199 63.200 -0.036 0.000 0.784 119 S HN 0.421 nan 8.310 nan 0.000 0.504 120 K N 0.337 120.674 120.400 -0.104 0.000 2.141 120 K HA 0.089 4.408 4.320 -0.001 0.000 0.202 120 K C 0.786 177.289 176.600 -0.161 0.000 1.045 120 K CA 0.246 56.466 56.287 -0.112 0.000 0.971 120 K CB -0.401 32.053 32.500 -0.076 0.000 0.795 120 K HN 0.399 nan 8.250 nan 0.000 0.459 121 H N 3.249 122.076 119.070 -0.405 0.000 3.991 121 H HA -0.044 4.512 4.556 -0.001 0.000 0.212 121 H C 0.412 175.596 175.328 -0.240 0.000 1.175 121 H CA 0.510 56.304 56.048 -0.423 0.000 1.482 121 H CB 0.015 29.241 29.762 -0.895 0.000 1.690 121 H HN 0.312 nan 8.280 nan 0.000 0.673 122 T N 1.472 115.852 114.554 -0.290 0.000 2.881 122 T HA -0.073 4.276 4.350 -0.001 0.000 0.270 122 T C -0.975 173.622 174.700 -0.172 0.000 1.068 122 T CA 0.262 62.252 62.100 -0.182 0.000 1.131 122 T CB -0.770 68.009 68.868 -0.149 0.000 0.871 122 T HN 0.421 nan 8.240 nan 0.000 0.479 123 P HA 0.116 nan 4.420 nan 0.000 0.225 123 P C 0.533 177.868 177.300 0.058 0.000 1.148 123 P CA 0.055 63.062 63.100 -0.154 0.000 0.779 123 P CB -0.256 31.286 31.700 -0.265 0.000 0.780 124 L N 0.690 122.014 121.223 0.169 0.000 2.601 124 L HA -0.078 4.262 4.340 -0.001 0.000 0.277 124 L C 1.103 178.016 176.870 0.072 0.000 1.219 124 L CA 1.305 56.275 54.840 0.217 0.000 0.915 124 L CB -0.376 41.807 42.059 0.207 0.000 1.160 124 L HN 0.010 nan 8.230 nan 0.000 0.494 125 E N 3.155 123.361 120.200 0.010 0.000 2.399 125 E HA 0.169 4.518 4.350 -0.001 0.000 0.206 125 E C -0.463 175.821 176.600 -0.526 0.000 0.812 125 E CA -0.066 56.169 56.400 -0.275 0.000 1.138 125 E CB 0.550 30.010 29.700 -0.399 0.000 1.140 125 E HN 0.589 nan 8.360 nan 0.000 0.536 126 H N 0.785 119.950 119.070 0.157 0.000 2.800 126 H HA 0.323 4.879 4.556 -0.001 0.000 0.322 126 H C -1.138 174.295 175.328 0.175 0.000 0.979 126 H CA -0.650 55.487 56.048 0.149 0.000 1.277 126 H CB 1.688 31.598 29.762 0.246 0.000 1.484 126 H HN -0.014 nan 8.280 nan 0.000 0.512 127 L N 4.163 125.463 121.223 0.128 0.000 2.280 127 L HA 0.314 4.653 4.340 -0.001 0.000 0.287 127 L C -1.390 175.467 176.870 -0.021 0.000 1.023 127 L CA -0.519 54.398 54.840 0.130 0.000 0.819 127 L CB 0.424 42.552 42.059 0.115 0.000 1.212 127 L HN 0.383 nan 8.230 nan 0.000 0.420 128 Y N 6.212 126.602 120.300 0.150 0.000 2.854 128 Y HA 0.471 5.021 4.550 -0.001 0.000 0.330 128 Y C -0.452 175.545 175.900 0.160 0.000 1.037 128 Y CA -0.433 57.747 58.100 0.134 0.000 1.263 128 Y CB 1.212 39.728 38.460 0.094 0.000 1.120 128 Y HN 0.469 nan 8.280 nan 0.000 0.532 129 L N 4.503 125.862 121.223 0.227 0.000 2.435 129 L HA 0.342 4.682 4.340 -0.001 0.000 0.253 129 L C -1.009 175.993 176.870 0.219 0.000 1.087 129 L CA -0.167 54.818 54.840 0.242 0.000 0.950 129 L CB -0.192 42.011 42.059 0.241 0.000 1.304 129 L HN 0.507 nan 8.230 nan 0.000 0.453 130 H N 3.979 123.115 119.070 0.111 0.000 2.529 130 H HA 0.271 4.827 4.556 -0.001 0.000 0.348 130 H C -0.213 175.135 175.328 0.034 0.000 1.079 130 H CA -0.354 55.733 56.048 0.065 0.000 1.198 130 H CB 1.292 31.106 29.762 0.087 0.000 1.521 130 H HN 0.674 nan 8.280 nan 0.000 0.514 131 N N 4.215 122.721 118.700 -0.323 0.000 2.610 131 N HA -0.220 4.519 4.740 -0.001 0.000 0.271 131 N C -0.896 174.553 175.510 -0.102 0.000 1.146 131 N CA 0.698 53.626 53.050 -0.203 0.000 0.711 131 N CB -0.512 37.911 38.487 -0.107 0.000 0.883 131 N HN 0.747 nan 8.380 nan 0.000 0.548 132 N N 0.152 118.809 118.700 -0.072 0.000 2.113 132 N HA 0.207 4.946 4.740 -0.001 0.000 0.223 132 N C 0.657 176.178 175.510 0.019 0.000 1.310 132 N CA 0.193 53.202 53.050 -0.068 0.000 0.896 132 N CB 0.994 39.528 38.487 0.077 0.000 1.097 132 N HN 0.501 nan 8.380 nan 0.000 0.507 133 G N 1.758 110.562 108.800 0.008 0.000 2.295 133 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.287 133 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.287 133 G C 0.780 175.727 174.900 0.078 0.000 1.055 133 G CA 0.384 45.501 45.100 0.029 0.000 0.922 133 G HN 0.244 nan 8.290 nan 0.000 0.503 134 L N 0.046 121.330 121.223 0.102 0.000 1.990 134 L HA 0.156 4.495 4.340 -0.001 0.000 0.213 134 L C 2.005 178.935 176.870 0.100 0.000 1.072 134 L CA 1.740 56.659 54.840 0.133 0.000 0.755 134 L CB -0.864 41.292 42.059 0.161 0.000 0.889 134 L HN 1.600 nan 8.230 nan 0.000 0.432 135 G N -1.910 106.937 108.800 0.078 0.000 2.690 135 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 135 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 135 G C -2.306 172.643 174.900 0.082 0.000 1.277 135 G CA -0.434 44.704 45.100 0.064 0.000 0.799 135 G HN 0.009 nan 8.290 nan 0.000 0.613 136 P HA -0.121 nan 4.420 nan 0.000 0.215 136 P C 1.862 179.213 177.300 0.085 0.000 1.153 136 P CA 1.784 64.934 63.100 0.084 0.000 0.853 136 P CB 0.129 31.863 31.700 0.057 0.000 0.788 137 Q N -0.094 119.743 119.800 0.062 0.000 1.917 137 Q HA -0.080 4.259 4.340 -0.001 0.000 0.205 137 Q C 2.438 178.471 176.000 0.055 0.000 0.988 137 Q CA 2.159 57.991 55.803 0.048 0.000 0.851 137 Q CB -1.748 27.012 28.738 0.035 0.000 0.916 137 Q HN 0.123 nan 8.270 nan 0.000 0.424 138 A N 0.476 123.334 122.820 0.063 0.000 1.940 138 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 138 A C 2.293 179.939 177.584 0.104 0.000 1.176 138 A CA 1.819 53.897 52.037 0.068 0.000 0.631 138 A CB -1.469 17.577 19.000 0.077 0.000 0.814 138 A HN 0.477 nan 8.150 nan 0.000 0.446 139 G N -0.331 108.565 108.800 0.159 0.000 2.476 139 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.218 139 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.218 139 G C 1.773 176.812 174.900 0.232 0.000 1.164 139 G CA 1.724 47.002 45.100 0.297 0.000 0.768 139 G HN 0.855 nan 8.290 nan 0.000 0.560 140 A N 0.894 123.784 122.820 0.117 0.000 1.865 140 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 140 A C 2.336 179.848 177.584 -0.120 0.000 1.191 140 A CA 2.078 54.098 52.037 -0.029 0.000 0.623 140 A CB -0.415 18.588 19.000 0.005 0.000 0.826 140 A HN 0.388 nan 8.150 nan 0.000 0.444 141 K N -0.349 120.019 120.400 -0.053 0.000 2.032 141 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 141 K C 1.878 178.415 176.600 -0.106 0.000 1.048 141 K CA 1.520 57.767 56.287 -0.068 0.000 0.927 141 K CB -0.486 31.998 32.500 -0.026 0.000 0.712 141 K HN 0.450 nan 8.250 nan 0.000 0.441 142 I N 1.360 121.890 120.570 -0.066 0.000 2.194 142 I HA -0.286 3.883 4.170 -0.001 0.000 0.246 142 I C 2.583 178.513 176.117 -0.312 0.000 1.093 142 I CA 1.426 62.682 61.300 -0.072 0.000 1.355 142 I CB -1.126 36.931 38.000 0.094 0.000 1.046 142 I HN 0.162 nan 8.210 nan 0.000 0.413 143 A N 1.013 123.475 122.820 -0.597 0.000 1.902 143 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 143 A C 2.463 179.698 177.584 -0.582 0.000 1.181 143 A CA 1.257 52.626 52.037 -1.114 0.000 0.623 143 A CB -0.501 17.549 19.000 -1.583 0.000 0.818 143 A HN 0.345 nan 8.150 nan 0.000 0.443 144 R N -0.531 119.755 120.500 -0.357 0.000 2.073 144 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 144 R C 2.496 178.696 176.300 -0.166 0.000 1.134 144 R CA 1.225 57.195 56.100 -0.216 0.000 0.952 144 R CB -0.656 29.557 30.300 -0.145 0.000 0.850 144 R HN 0.487 nan 8.270 nan 0.000 0.433 145 A N 1.217 123.948 122.820 -0.147 0.000 1.986 145 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 145 A C 2.036 179.570 177.584 -0.084 0.000 1.171 145 A CA 1.355 53.337 52.037 -0.092 0.000 0.640 145 A CB -0.329 18.634 19.000 -0.061 0.000 0.811 145 A HN 0.117 nan 8.150 nan 0.000 0.451 146 L N -0.639 120.500 121.223 -0.139 0.000 2.240 146 L HA -0.069 4.270 4.340 -0.001 0.000 0.211 146 L C 2.582 179.490 176.870 0.063 0.000 1.106 146 L CA 1.565 56.362 54.840 -0.071 0.000 0.793 146 L CB -0.631 41.302 42.059 -0.210 0.000 0.927 146 L HN 0.468 nan 8.230 nan 0.000 0.446 147 Q N -0.921 118.854 119.800 -0.042 0.000 2.124 147 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 147 Q C 1.929 177.906 176.000 -0.038 0.000 0.977 147 Q CA 1.112 56.901 55.803 -0.024 0.000 0.850 147 Q CB -0.065 28.620 28.738 -0.088 0.000 0.901 147 Q HN 0.443 nan 8.270 nan 0.000 0.429 148 E N 0.975 121.147 120.200 -0.047 0.000 2.012 148 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 148 E C 2.103 178.678 176.600 -0.043 0.000 1.007 148 E CA 0.843 57.213 56.400 -0.050 0.000 0.816 148 E CB -0.419 29.251 29.700 -0.049 0.000 0.762 148 E HN 0.214 nan 8.360 nan 0.000 0.451 149 L N 1.129 122.342 121.223 -0.016 0.000 2.103 149 L HA -0.284 4.056 4.340 -0.001 0.000 0.215 149 L C 2.216 179.071 176.870 -0.025 0.000 1.080 149 L CA 2.433 57.273 54.840 -0.001 0.000 0.764 149 L CB -0.600 41.492 42.059 0.055 0.000 0.890 149 L HN 0.114 nan 8.230 nan 0.000 0.435 150 A N -1.189 121.587 122.820 -0.074 0.000 1.873 150 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 150 A C 2.275 179.751 177.584 -0.181 0.000 1.193 150 A CA 2.400 54.254 52.037 -0.305 0.000 0.629 150 A CB -1.272 17.478 19.000 -0.416 0.000 0.826 150 A HN 0.322 nan 8.150 nan 0.000 0.447 151 V N 1.020 120.861 119.914 -0.123 0.000 2.237 151 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 151 V C 2.260 178.307 176.094 -0.079 0.000 1.046 151 V CA 2.217 64.461 62.300 -0.093 0.000 1.007 151 V CB -0.946 30.832 31.823 -0.074 0.000 0.638 151 V HN 0.586 nan 8.190 nan 0.000 0.445 152 N N -0.206 118.451 118.700 -0.071 0.000 2.334 152 N HA -0.188 4.551 4.740 -0.001 0.000 0.187 152 N C 1.777 177.244 175.510 -0.071 0.000 1.016 152 N CA 1.265 54.275 53.050 -0.066 0.000 0.879 152 N CB -0.184 38.264 38.487 -0.065 0.000 0.965 152 N HN 0.542 nan 8.380 nan 0.000 0.438 153 K N 0.894 121.248 120.400 -0.077 0.000 2.044 153 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 153 K C 1.952 178.509 176.600 -0.072 0.000 1.049 153 K CA 0.626 56.868 56.287 -0.075 0.000 0.945 153 K CB 0.033 32.487 32.500 -0.077 0.000 0.724 153 K HN 0.032 nan 8.250 nan 0.000 0.440 154 K N 0.718 121.071 120.400 -0.080 0.000 2.211 154 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 154 K C 1.815 178.382 176.600 -0.055 0.000 1.050 154 K CA 1.031 57.278 56.287 -0.068 0.000 0.945 154 K CB 0.034 32.490 32.500 -0.074 0.000 0.732 154 K HN 0.100 nan 8.250 nan 0.000 0.451 155 A N 1.211 123.998 122.820 -0.056 0.000 1.968 155 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 155 A C 1.260 178.817 177.584 -0.044 0.000 1.169 155 A CA 1.149 53.158 52.037 -0.047 0.000 0.638 155 A CB -0.028 18.944 19.000 -0.048 0.000 0.812 155 A HN 0.284 nan 8.150 nan 0.000 0.446 156 K N -0.374 119.997 120.400 -0.049 0.000 2.498 156 K HA 0.173 4.492 4.320 -0.001 0.000 0.207 156 K C -0.467 176.108 176.600 -0.042 0.000 1.033 156 K CA -0.106 56.153 56.287 -0.047 0.000 1.138 156 K CB 0.124 32.590 32.500 -0.056 0.000 0.860 156 K HN 0.382 nan 8.250 nan 0.000 0.490 157 N N 1.036 119.712 118.700 -0.040 0.000 2.701 157 N HA -0.241 4.498 4.740 -0.001 0.000 0.250 157 N C -0.633 174.857 175.510 -0.033 0.000 1.046 157 N CA 0.905 53.934 53.050 -0.034 0.000 0.733 157 N CB -0.962 37.510 38.487 -0.026 0.000 0.973 157 N HN 0.471 nan 8.380 nan 0.000 0.541 158 A N -0.306 122.489 122.820 -0.041 0.000 2.286 158 A HA 0.643 4.962 4.320 -0.001 0.000 0.286 158 A C -1.720 175.845 177.584 -0.032 0.000 1.097 158 A CA -1.104 50.909 52.037 -0.039 0.000 0.821 158 A CB 0.311 19.279 19.000 -0.053 0.000 1.076 158 A HN 0.069 nan 8.150 nan 0.000 0.490 159 P HA 0.207 nan 4.420 nan 0.000 0.267 159 P C -2.476 174.807 177.300 -0.027 0.000 1.201 159 P CA -0.366 62.721 63.100 -0.022 0.000 0.775 159 P CB -0.261 31.431 31.700 -0.013 0.000 0.854 160 P HA 0.160 nan 4.420 nan 0.000 0.277 160 P C -0.668 176.624 177.300 -0.013 0.000 1.240 160 P CA -0.452 62.636 63.100 -0.020 0.000 0.798 160 P CB 0.399 32.076 31.700 -0.039 0.000 0.979 161 L N 2.981 124.260 121.223 0.093 0.000 2.426 161 L HA 0.135 4.475 4.340 -0.001 0.000 0.271 161 L C 1.200 178.044 176.870 -0.043 0.000 1.169 161 L CA 0.747 55.617 54.840 0.050 0.000 0.836 161 L CB 0.213 42.368 42.059 0.160 0.000 1.112 161 L HN 0.281 nan 8.230 nan 0.000 0.465 162 R N 1.487 121.899 120.500 -0.146 0.000 2.310 162 R HA 0.345 4.684 4.340 -0.001 0.000 0.199 162 R C -0.394 175.918 176.300 0.019 0.000 0.891 162 R CA 0.117 56.142 56.100 -0.124 0.000 1.060 162 R CB 0.272 30.491 30.300 -0.135 0.000 1.188 162 R HN 0.660 nan 8.270 nan 0.000 0.607 163 S N 1.005 116.738 115.700 0.055 0.000 2.614 163 S HA 0.566 5.035 4.470 -0.001 0.000 0.288 163 S C -0.427 174.162 174.600 -0.019 0.000 1.137 163 S CA -0.569 57.681 58.200 0.083 0.000 0.992 163 S CB 2.197 65.542 63.200 0.242 0.000 1.026 163 S HN 0.042 nan 8.310 nan 0.000 0.486 164 I N 3.718 124.271 120.570 -0.028 0.000 2.411 164 I HA 0.376 4.545 4.170 -0.001 0.000 0.284 164 I C -1.011 175.055 176.117 -0.085 0.000 1.012 164 I CA -0.589 60.706 61.300 -0.009 0.000 1.119 164 I CB 1.179 39.275 38.000 0.161 0.000 1.261 164 I HN 0.446 nan 8.210 nan 0.000 0.448 165 I N 5.974 126.424 120.570 -0.200 0.000 2.361 165 I HA 0.172 4.341 4.170 -0.001 0.000 0.282 165 I C -0.277 175.848 176.117 0.013 0.000 1.075 165 I CA -0.330 60.874 61.300 -0.160 0.000 1.205 165 I CB 0.920 38.687 38.000 -0.389 0.000 1.406 165 I HN 0.574 nan 8.210 nan 0.000 0.481 166 C N 5.518 124.826 119.300 0.012 0.000 2.521 166 C HA 0.847 5.306 4.460 -0.001 0.000 0.291 166 C C 0.448 175.397 174.990 -0.068 0.000 1.074 166 C CA -0.091 58.922 59.018 -0.008 0.000 1.495 166 C CB -0.337 27.336 27.740 -0.111 0.000 1.862 166 C HN 0.918 nan 8.230 nan 0.000 0.418 167 G N 2.427 111.208 108.800 -0.032 0.000 2.680 167 G HA2 0.667 4.626 3.960 -0.001 0.000 0.290 167 G HA3 0.667 4.626 3.960 -0.001 0.000 0.290 167 G C -0.421 174.225 174.900 -0.425 0.000 1.355 167 G CA -0.696 44.302 45.100 -0.170 0.000 0.903 167 G HN 0.727 nan 8.290 nan 0.000 0.474 168 R N -0.503 119.835 120.500 -0.270 0.000 3.418 168 R HA -0.137 4.203 4.340 -0.001 0.000 0.274 168 R C 0.019 176.216 176.300 -0.172 0.000 1.108 168 R CA 0.680 56.639 56.100 -0.237 0.000 0.741 168 R CB -1.299 28.787 30.300 -0.357 0.000 1.223 168 R HN 0.454 nan 8.270 nan 0.000 0.434 169 N N 0.553 119.183 118.700 -0.118 0.000 2.143 169 N HA 0.096 4.835 4.740 -0.001 0.000 0.222 169 N C -0.279 175.218 175.510 -0.023 0.000 1.264 169 N CA -0.214 52.804 53.050 -0.053 0.000 0.897 169 N CB 0.508 38.979 38.487 -0.026 0.000 1.092 169 N HN 0.215 nan 8.380 nan 0.000 0.516 170 R N 1.033 121.511 120.500 -0.037 0.000 3.416 170 R HA -0.160 4.180 4.340 -0.001 0.000 0.263 170 R C 0.747 177.048 176.300 0.001 0.000 1.053 170 R CA 0.149 56.240 56.100 -0.015 0.000 0.705 170 R CB -2.212 28.088 30.300 0.000 0.000 1.124 170 R HN 0.300 nan 8.270 nan 0.000 0.444 171 L N 0.207 121.417 121.223 -0.022 0.000 2.261 171 L HA -0.146 4.193 4.340 -0.001 0.000 0.216 171 L C 1.131 178.020 176.870 0.031 0.000 1.114 171 L CA 1.362 56.206 54.840 0.007 0.000 0.777 171 L CB -0.480 41.507 42.059 -0.121 0.000 0.910 171 L HN 0.411 nan 8.230 nan 0.000 0.440 172 E N -0.603 119.601 120.200 0.008 0.000 6.948 172 E HA -0.335 4.014 4.350 -0.001 0.000 0.167 172 E C 0.453 177.072 176.600 0.032 0.000 1.490 172 E CA 1.065 57.476 56.400 0.018 0.000 2.589 172 E CB -0.516 29.199 29.700 0.025 0.000 1.795 172 E HN 0.459 nan 8.360 nan 0.000 0.425 173 N N 0.211 118.929 118.700 0.030 0.000 2.354 173 N HA -0.073 4.666 4.740 -0.001 0.000 0.179 173 N C 1.814 177.353 175.510 0.049 0.000 1.021 173 N CA 0.490 53.561 53.050 0.036 0.000 0.887 173 N CB -0.199 38.298 38.487 0.016 0.000 0.974 173 N HN 0.543 nan 8.380 nan 0.000 0.437 174 G N 1.610 110.437 108.800 0.046 0.000 2.556 174 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.220 174 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.220 174 G C 1.561 176.508 174.900 0.077 0.000 1.156 174 G CA 1.538 46.666 45.100 0.048 0.000 0.766 174 G HN 0.477 nan 8.290 nan 0.000 0.583 175 S N -1.083 114.697 115.700 0.133 0.000 2.556 175 S HA 0.285 4.755 4.470 -0.001 0.000 0.216 175 S C 1.984 176.771 174.600 0.312 0.000 0.970 175 S CA 0.489 58.824 58.200 0.224 0.000 0.912 175 S CB 0.175 63.594 63.200 0.365 0.000 0.790 175 S HN 0.082 nan 8.310 nan 0.000 0.504 176 M N 2.260 121.994 119.600 0.223 0.000 2.175 176 M HA 0.177 4.656 4.480 -0.001 0.000 0.264 176 M C 2.005 178.499 176.300 0.324 0.000 1.063 176 M CA 1.338 56.802 55.300 0.274 0.000 1.119 176 M CB -0.713 32.013 32.600 0.211 0.000 1.377 176 M HN 0.266 nan 8.290 nan 0.000 0.415 177 K N -0.614 119.909 120.400 0.205 0.000 2.020 177 K HA -0.253 4.066 4.320 -0.001 0.000 0.212 177 K C 2.046 178.758 176.600 0.187 0.000 1.050 177 K CA 1.888 58.290 56.287 0.193 0.000 0.929 177 K CB -0.140 32.372 32.500 0.019 0.000 0.714 177 K HN 0.179 nan 8.250 nan 0.000 0.443 178 E N -0.388 119.861 120.200 0.081 0.000 2.028 178 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 178 E C 1.632 178.156 176.600 -0.127 0.000 0.988 178 E CA 1.367 57.739 56.400 -0.047 0.000 0.799 178 E CB -0.206 29.416 29.700 -0.131 0.000 0.755 178 E HN 0.303 nan 8.360 nan 0.000 0.447 179 W N 0.772 122.016 121.300 -0.092 0.000 2.325 179 W HA -0.191 4.468 4.660 -0.001 0.000 0.299 179 W C 2.354 178.669 176.519 -0.340 0.000 1.215 179 W CA 1.603 58.784 57.345 -0.274 0.000 1.244 179 W CB -0.518 28.792 29.460 -0.251 0.000 1.140 179 W HN 0.164 nan 8.180 nan 0.000 0.523 180 A N 0.074 122.971 122.820 0.128 0.000 1.978 180 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 180 A C 1.873 179.512 177.584 0.093 0.000 1.170 180 A CA 1.983 54.107 52.037 0.144 0.000 0.636 180 A CB -0.581 18.445 19.000 0.043 0.000 0.810 180 A HN 0.354 nan 8.150 nan 0.000 0.448 181 K N -1.107 119.302 120.400 0.015 0.000 2.062 181 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 181 K C 2.047 178.623 176.600 -0.041 0.000 1.051 181 K CA 1.509 57.788 56.287 -0.013 0.000 0.941 181 K CB -0.329 32.148 32.500 -0.038 0.000 0.719 181 K HN 0.448 nan 8.250 nan 0.000 0.440 182 T N 1.129 115.581 114.554 -0.170 0.000 2.737 182 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 182 T C 1.559 176.291 174.700 0.054 0.000 1.040 182 T CA 1.409 63.400 62.100 -0.181 0.000 1.142 182 T CB -0.333 68.222 68.868 -0.521 0.000 0.861 182 T HN 0.167 nan 8.240 nan 0.000 0.456 183 F N 1.299 121.360 119.950 0.186 0.000 2.163 183 F HA -0.072 4.455 4.527 -0.001 0.000 0.297 183 F C 2.878 178.786 175.800 0.180 0.000 1.094 183 F CA 0.531 58.657 58.000 0.210 0.000 1.290 183 F CB -0.378 38.756 39.000 0.225 0.000 1.017 183 F HN 0.107 nan 8.300 nan 0.000 0.483 184 Q N 0.015 119.986 119.800 0.285 0.000 2.248 184 Q HA -0.185 4.154 4.340 -0.001 0.000 0.208 184 Q C 2.199 178.228 176.000 0.047 0.000 0.984 184 Q CA 1.695 57.546 55.803 0.081 0.000 0.875 184 Q CB -0.310 28.370 28.738 -0.096 0.000 0.910 184 Q HN 0.330 nan 8.270 nan 0.000 0.433 185 S N 0.105 115.859 115.700 0.089 0.000 2.335 185 S HA -0.092 4.377 4.470 -0.001 0.000 0.216 185 S C 0.439 175.017 174.600 -0.037 0.000 1.032 185 S CA 0.932 59.126 58.200 -0.010 0.000 1.000 185 S CB -0.202 62.992 63.200 -0.010 0.000 0.928 185 S HN 0.459 nan 8.310 nan 0.000 0.434 186 H N 1.595 120.719 119.070 0.091 0.000 2.855 186 H HA 0.307 4.863 4.556 -0.001 0.000 0.238 186 H C 0.606 176.005 175.328 0.120 0.000 1.847 186 H CA -0.101 56.003 56.048 0.093 0.000 1.368 186 H CB -0.266 29.563 29.762 0.111 0.000 1.758 186 H HN 0.189 nan 8.280 nan 0.000 0.546 187 R N 1.344 121.943 120.500 0.166 0.000 2.346 187 R HA 0.066 4.405 4.340 -0.001 0.000 0.208 187 R C 0.149 176.517 176.300 0.113 0.000 1.052 187 R CA 0.375 56.571 56.100 0.160 0.000 1.116 187 R CB 0.227 30.610 30.300 0.138 0.000 1.003 187 R HN 0.488 nan 8.270 nan 0.000 0.482 188 L N 0.924 122.195 121.223 0.081 0.000 3.066 188 L HA 0.264 4.603 4.340 -0.001 0.000 0.265 188 L C 0.011 176.825 176.870 -0.095 0.000 1.232 188 L CA -0.271 54.570 54.840 0.001 0.000 1.031 188 L CB 0.289 42.328 42.059 -0.033 0.000 1.379 188 L HN 0.092 nan 8.230 nan 0.000 0.563 189 L N -0.574 120.644 121.223 -0.009 0.000 2.467 189 L HA 0.033 4.372 4.340 -0.001 0.000 0.270 189 L C 1.191 178.056 176.870 -0.009 0.000 1.205 189 L CA 0.359 55.175 54.840 -0.041 0.000 0.828 189 L CB 0.659 42.721 42.059 0.007 0.000 1.101 189 L HN 0.219 nan 8.230 nan 0.000 0.479 190 H N -1.008 118.062 119.070 0.000 0.000 2.657 190 H HA 0.164 4.719 4.556 -0.001 0.000 0.262 190 H C -0.246 175.044 175.328 -0.064 0.000 0.965 190 H CA -0.031 56.006 56.048 -0.018 0.000 1.184 190 H CB 1.087 30.863 29.762 0.024 0.000 1.443 190 H HN 0.536 nan 8.280 nan 0.000 0.462 191 T N 1.954 116.557 114.554 0.082 0.000 2.864 191 T HA 0.327 4.677 4.350 -0.001 0.000 0.299 191 T C -1.341 173.323 174.700 -0.061 0.000 1.011 191 T CA -0.442 61.649 62.100 -0.014 0.000 0.975 191 T CB 2.166 71.039 68.868 0.007 0.000 0.962 191 T HN 0.026 nan 8.240 nan 0.000 0.448 192 V N 4.349 124.187 119.914 -0.128 0.000 2.444 192 V HA 0.665 4.784 4.120 -0.001 0.000 0.294 192 V C -1.243 174.782 176.094 -0.115 0.000 1.022 192 V CA -0.642 61.584 62.300 -0.123 0.000 0.850 192 V CB 1.215 32.882 31.823 -0.261 0.000 0.992 192 V HN 0.771 nan 8.190 nan 0.000 0.426 193 K N 7.394 127.752 120.400 -0.069 0.000 2.572 193 K HA 0.548 4.868 4.320 -0.001 0.000 0.244 193 K C -0.788 175.799 176.600 -0.022 0.000 0.965 193 K CA -0.333 55.927 56.287 -0.046 0.000 0.943 193 K CB 1.722 34.199 32.500 -0.038 0.000 1.154 193 K HN 0.741 nan 8.250 nan 0.000 0.447 194 M N 3.395 122.976 119.600 -0.032 0.000 3.157 194 M HA 0.192 4.671 4.480 -0.001 0.000 0.213 194 M C -0.525 175.759 176.300 -0.027 0.000 1.177 194 M CA -0.636 54.620 55.300 -0.072 0.000 1.109 194 M CB 0.902 33.423 32.600 -0.131 0.000 1.262 194 M HN 0.120 nan 8.290 nan 0.000 0.570 195 V N 2.057 121.981 119.914 0.015 0.000 2.649 195 V HA 0.108 4.228 4.120 -0.001 0.000 0.292 195 V C 1.019 177.111 176.094 -0.002 0.000 1.055 195 V CA -0.053 62.268 62.300 0.036 0.000 1.023 195 V CB 1.354 33.230 31.823 0.089 0.000 0.992 195 V HN 0.760 nan 8.190 nan 0.000 0.480 196 Q N 3.536 123.341 119.800 0.008 0.000 2.453 196 Q HA -0.194 4.145 4.340 -0.001 0.000 0.330 196 Q C 0.004 175.982 176.000 -0.037 0.000 1.417 196 Q CA 0.501 56.297 55.803 -0.012 0.000 0.902 196 Q CB -1.163 27.559 28.738 -0.025 0.000 1.154 196 Q HN 0.876 nan 8.270 nan 0.000 0.395 197 N N -0.669 118.013 118.700 -0.029 0.000 2.338 197 N HA 0.203 4.943 4.740 -0.001 0.000 0.251 197 N C 0.991 176.489 175.510 -0.020 0.000 1.199 197 N CA 0.677 53.700 53.050 -0.046 0.000 0.879 197 N CB 0.675 39.110 38.487 -0.087 0.000 1.159 197 N HN 0.543 nan 8.380 nan 0.000 0.514 198 G N 1.290 110.088 108.800 -0.003 0.000 2.219 198 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.271 198 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.271 198 G C 0.365 175.272 174.900 0.011 0.000 0.991 198 G CA 0.215 45.321 45.100 0.009 0.000 0.685 198 G HN 0.466 nan 8.290 nan 0.000 0.531 199 I N 0.998 121.570 120.570 0.003 0.000 2.662 199 I HA 0.099 4.268 4.170 -0.001 0.000 0.285 199 I C 1.384 177.500 176.117 -0.002 0.000 1.161 199 I CA 0.241 61.538 61.300 -0.005 0.000 1.415 199 I CB 0.149 38.133 38.000 -0.026 0.000 1.385 199 I HN 0.159 nan 8.210 nan 0.000 0.552 200 R N 6.796 127.295 120.500 -0.002 0.000 2.606 200 R HA 0.322 4.661 4.340 -0.001 0.000 0.249 200 R C -1.599 174.684 176.300 -0.028 0.000 1.127 200 R CA -1.578 54.525 56.100 0.005 0.000 1.133 200 R CB -0.074 30.236 30.300 0.017 0.000 1.243 200 R HN 0.250 nan 8.270 nan 0.000 0.558 201 P HA -0.286 nan 4.420 nan 0.000 0.212 201 P C 0.568 177.844 177.300 -0.041 0.000 1.128 201 P CA 1.666 64.751 63.100 -0.026 0.000 0.961 201 P CB 0.118 31.833 31.700 0.024 0.000 0.782 202 E N -0.878 119.315 120.200 -0.011 0.000 2.136 202 E HA -0.193 4.156 4.350 -0.001 0.000 0.202 202 E C 2.268 178.875 176.600 0.011 0.000 1.019 202 E CA 1.815 58.214 56.400 -0.001 0.000 0.819 202 E CB -1.615 28.083 29.700 -0.004 0.000 0.739 202 E HN 0.334 nan 8.360 nan 0.000 0.458 203 G N 0.608 109.407 108.800 -0.001 0.000 2.459 203 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 203 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 203 G C 1.584 176.488 174.900 0.008 0.000 1.183 203 G CA 0.965 46.077 45.100 0.020 0.000 0.776 203 G HN 0.157 nan 8.290 nan 0.000 0.552 204 I N 0.907 121.408 120.570 -0.115 0.000 2.226 204 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 204 I C 2.570 178.612 176.117 -0.125 0.000 1.100 204 I CA 1.530 62.686 61.300 -0.239 0.000 1.374 204 I CB -0.346 37.232 38.000 -0.704 0.000 1.057 204 I HN 0.424 nan 8.210 nan 0.000 0.413 205 E N -0.235 119.922 120.200 -0.072 0.000 2.070 205 E HA -0.329 4.020 4.350 -0.001 0.000 0.197 205 E C 2.344 178.981 176.600 0.061 0.000 1.004 205 E CA 1.764 58.162 56.400 -0.004 0.000 0.805 205 E CB -0.272 29.437 29.700 0.016 0.000 0.744 205 E HN 0.625 nan 8.360 nan 0.000 0.451 206 H N -0.029 119.044 119.070 0.005 0.000 2.256 206 H HA -0.142 4.413 4.556 -0.001 0.000 0.301 206 H C 2.432 177.816 175.328 0.093 0.000 1.062 206 H CA 1.559 57.636 56.048 0.049 0.000 1.283 206 H CB -0.256 29.537 29.762 0.051 0.000 1.379 206 H HN 0.282 nan 8.280 nan 0.000 0.493 207 L N 1.096 122.397 121.223 0.129 0.000 2.123 207 L HA -0.242 4.097 4.340 -0.001 0.000 0.217 207 L C 2.076 179.035 176.870 0.149 0.000 1.081 207 L CA 1.340 56.274 54.840 0.157 0.000 0.772 207 L CB -0.816 41.338 42.059 0.160 0.000 0.890 207 L HN 0.238 nan 8.230 nan 0.000 0.437 208 L N -1.261 120.012 121.223 0.084 0.000 1.995 208 L HA -0.072 4.267 4.340 -0.001 0.000 0.206 208 L C 2.446 179.335 176.870 0.032 0.000 1.098 208 L CA 1.609 56.512 54.840 0.106 0.000 0.762 208 L CB -1.453 40.657 42.059 0.085 0.000 0.900 208 L HN 0.240 nan 8.230 nan 0.000 0.441 209 L N -0.505 120.700 121.223 -0.030 0.000 2.189 209 L HA -0.228 4.111 4.340 -0.001 0.000 0.214 209 L C 1.924 178.733 176.870 -0.102 0.000 1.097 209 L CA 1.125 55.912 54.840 -0.089 0.000 0.764 209 L CB -0.255 41.770 42.059 -0.057 0.000 0.900 209 L HN 0.339 nan 8.230 nan 0.000 0.436 210 E N -1.230 118.917 120.200 -0.088 0.000 2.511 210 E HA 0.118 4.467 4.350 -0.001 0.000 0.209 210 E C 1.080 177.788 176.600 0.179 0.000 0.986 210 E CA 0.440 56.838 56.400 -0.005 0.000 0.974 210 E CB 0.691 30.207 29.700 -0.308 0.000 1.030 210 E HN 0.303 nan 8.360 nan 0.000 0.490 211 G N -0.161 108.748 108.800 0.183 0.000 2.930 211 G HA2 0.059 4.018 3.960 -0.001 0.000 0.209 211 G HA3 0.059 4.018 3.960 -0.001 0.000 0.209 211 G C 0.857 176.005 174.900 0.413 0.000 2.018 211 G CA -0.161 45.191 45.100 0.419 0.000 0.751 211 G HN 0.060 nan 8.290 nan 0.000 0.770 212 L N 1.769 123.173 121.223 0.301 0.000 2.085 212 L HA -0.251 4.089 4.340 -0.001 0.000 0.218 212 L C 3.327 180.415 176.870 0.363 0.000 1.080 212 L CA 2.384 57.314 54.840 0.150 0.000 0.776 212 L CB -1.722 40.417 42.059 0.133 0.000 0.891 212 L HN 0.441 nan 8.230 nan 0.000 0.437 213 A N -1.651 121.285 122.820 0.193 0.000 2.148 213 A HA -0.254 4.066 4.320 -0.001 0.000 0.222 213 A C 1.979 179.447 177.584 -0.194 0.000 1.161 213 A CA 1.626 53.578 52.037 -0.141 0.000 0.662 213 A CB -0.879 17.898 19.000 -0.372 0.000 0.799 213 A HN 0.546 nan 8.150 nan 0.000 0.466 214 Y N -1.947 118.429 120.300 0.127 0.000 2.482 214 Y HA 0.034 4.583 4.550 -0.001 0.000 0.270 214 Y C 1.219 177.201 175.900 0.137 0.000 1.152 214 Y CA -0.101 58.061 58.100 0.104 0.000 1.292 214 Y CB 0.069 38.591 38.460 0.102 0.000 1.070 214 Y HN 0.270 nan 8.280 nan 0.000 0.528 215 C N 1.615 121.095 119.300 0.300 0.000 3.089 215 C HA 0.049 4.508 4.460 -0.001 0.000 0.548 215 C C 1.742 176.900 174.990 0.279 0.000 1.205 215 C CA -0.495 58.670 59.018 0.244 0.000 1.398 215 C CB -1.983 25.838 27.740 0.134 0.000 1.764 215 C HN 0.566 nan 8.230 nan 0.000 0.638 216 Q N 0.732 120.669 119.800 0.227 0.000 2.290 216 Q HA -0.229 4.110 4.340 -0.001 0.000 0.211 216 Q C 1.890 178.017 176.000 0.211 0.000 0.991 216 Q CA 1.583 57.508 55.803 0.204 0.000 0.893 216 Q CB 0.068 28.878 28.738 0.122 0.000 0.913 216 Q HN 0.680 nan 8.270 nan 0.000 0.428 217 E N 0.098 120.411 120.200 0.188 0.000 2.358 217 E HA -0.049 4.300 4.350 -0.001 0.000 0.195 217 E C 0.147 176.874 176.600 0.212 0.000 1.010 217 E CA -0.047 56.473 56.400 0.200 0.000 0.856 217 E CB -0.084 29.740 29.700 0.206 0.000 0.795 217 E HN 0.222 nan 8.360 nan 0.000 0.504 218 L N 1.958 123.267 121.223 0.144 0.000 2.720 218 L HA -0.187 4.152 4.340 -0.001 0.000 0.289 218 L C 1.088 177.933 176.870 -0.042 0.000 1.232 218 L CA 1.079 55.906 54.840 -0.021 0.000 0.915 218 L CB 0.357 42.210 42.059 -0.342 0.000 1.184 218 L HN -0.130 nan 8.230 nan 0.000 0.491 219 K N 2.675 123.038 120.400 -0.062 0.000 2.286 219 K HA 0.285 4.605 4.320 -0.001 0.000 0.203 219 K C -0.597 175.936 176.600 -0.113 0.000 1.078 219 K CA 0.217 56.452 56.287 -0.087 0.000 0.957 219 K CB 0.635 33.058 32.500 -0.129 0.000 1.018 219 K HN 0.411 nan 8.250 nan 0.000 0.484 220 V N 2.666 122.500 119.914 -0.133 0.000 2.483 220 V HA 0.346 4.465 4.120 -0.001 0.000 0.297 220 V C -1.488 174.483 176.094 -0.204 0.000 1.027 220 V CA -0.927 61.288 62.300 -0.142 0.000 0.855 220 V CB 1.713 33.479 31.823 -0.095 0.000 0.995 220 V HN 0.077 nan 8.190 nan 0.000 0.424 221 L N 4.056 125.138 121.223 -0.235 0.000 2.406 221 L HA 0.782 5.121 4.340 -0.001 0.000 0.272 221 L C -1.248 175.532 176.870 -0.149 0.000 0.980 221 L CA 0.101 54.778 54.840 -0.271 0.000 0.831 221 L CB 1.888 43.645 42.059 -0.504 0.000 1.253 221 L HN 0.631 nan 8.230 nan 0.000 0.406 222 D N 4.850 125.191 120.400 -0.098 0.000 2.593 222 D HA 0.400 5.040 4.640 -0.001 0.000 0.251 222 D C -0.355 175.950 176.300 0.008 0.000 1.140 222 D CA -0.102 53.876 54.000 -0.037 0.000 0.855 222 D CB 1.731 42.511 40.800 -0.033 0.000 1.267 222 D HN 0.727 nan 8.370 nan 0.000 0.532 223 L N 3.045 124.307 121.223 0.065 0.000 3.202 223 L HA 0.219 4.559 4.340 -0.001 0.000 0.278 223 L C 0.965 177.930 176.870 0.159 0.000 1.268 223 L CA -0.307 54.625 54.840 0.153 0.000 1.034 223 L CB 0.456 42.720 42.059 0.343 0.000 1.407 223 L HN 0.320 nan 8.230 nan 0.000 0.581 224 Q N 1.528 121.372 119.800 0.073 0.000 2.326 224 Q HA -0.174 4.165 4.340 -0.001 0.000 0.314 224 Q C 0.063 176.100 176.000 0.062 0.000 1.091 224 Q CA 0.827 56.658 55.803 0.048 0.000 0.974 224 Q CB 0.347 29.099 28.738 0.023 0.000 1.220 224 Q HN 0.219 nan 8.270 nan 0.000 0.398 225 D N 1.841 122.270 120.400 0.049 0.000 2.746 225 D HA -0.175 4.465 4.640 -0.001 0.000 0.236 225 D C -1.544 174.804 176.300 0.081 0.000 1.129 225 D CA 0.784 54.810 54.000 0.044 0.000 0.691 225 D CB -0.934 39.870 40.800 0.007 0.000 1.077 225 D HN 0.569 nan 8.370 nan 0.000 0.432 226 N N -0.437 118.358 118.700 0.159 0.000 2.238 226 N HA 0.281 5.020 4.740 -0.001 0.000 0.302 226 N C -0.778 174.890 175.510 0.263 0.000 1.072 226 N CA -0.390 52.767 53.050 0.179 0.000 0.792 226 N CB 1.558 40.162 38.487 0.195 0.000 1.425 226 N HN -0.110 nan 8.380 nan 0.000 0.478 227 T N 2.485 117.144 114.554 0.174 0.000 2.769 227 T HA 0.166 4.516 4.350 -0.001 0.000 0.293 227 T C 0.924 175.774 174.700 0.250 0.000 0.931 227 T CA 0.214 62.430 62.100 0.194 0.000 1.139 227 T CB 0.059 68.995 68.868 0.113 0.000 0.881 227 T HN 0.305 nan 8.240 nan 0.000 0.532 228 F N 2.057 122.047 119.950 0.067 0.000 2.208 228 F HA 0.145 4.671 4.527 -0.001 0.000 0.282 228 F C 1.985 177.836 175.800 0.085 0.000 1.071 228 F CA 1.129 59.175 58.000 0.077 0.000 1.228 228 F CB -0.594 38.458 39.000 0.087 0.000 1.088 228 F HN 0.845 nan 8.300 nan 0.000 0.512 229 T N -2.612 112.134 114.554 0.321 0.000 0.541 229 T HA -0.397 3.952 4.350 -0.001 0.000 0.774 229 T C 0.964 175.826 174.700 0.270 0.000 0.992 229 T CA 0.884 63.121 62.100 0.227 0.000 4.077 229 T CB -1.466 67.503 68.868 0.169 0.000 2.303 229 T HN 0.633 nan 8.240 nan 0.000 0.398 230 H N 0.023 119.158 119.070 0.109 0.000 2.387 230 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 230 H C 2.353 177.737 175.328 0.093 0.000 1.099 230 H CA 1.779 57.884 56.048 0.094 0.000 1.315 230 H CB -0.117 29.685 29.762 0.067 0.000 1.380 230 H HN 0.422 nan 8.280 nan 0.000 0.513 231 L N 0.354 121.641 121.223 0.107 0.000 1.994 231 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 231 L C 2.715 179.614 176.870 0.049 0.000 1.071 231 L CA 2.047 56.889 54.840 0.003 0.000 0.745 231 L CB -0.992 41.070 42.059 0.006 0.000 0.892 231 L HN 0.357 nan 8.230 nan 0.000 0.431 232 G N -1.751 107.104 108.800 0.092 0.000 2.446 232 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 232 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 232 G C 1.589 176.658 174.900 0.282 0.000 1.168 232 G CA 0.969 46.103 45.100 0.056 0.000 0.771 232 G HN 0.478 nan 8.290 nan 0.000 0.551 233 S N 0.957 116.892 115.700 0.391 0.000 2.359 233 S HA -0.161 4.309 4.470 -0.001 0.000 0.222 233 S C 2.739 177.471 174.600 0.220 0.000 1.038 233 S CA 1.595 60.001 58.200 0.343 0.000 1.051 233 S CB -0.480 62.894 63.200 0.291 0.000 0.944 233 S HN 0.398 nan 8.310 nan 0.000 0.433 234 S N 1.680 117.482 115.700 0.171 0.000 2.392 234 S HA -0.178 4.291 4.470 -0.001 0.000 0.232 234 S C 2.191 176.816 174.600 0.042 0.000 1.041 234 S CA 1.108 59.356 58.200 0.079 0.000 1.026 234 S CB -0.647 62.540 63.200 -0.022 0.000 0.845 234 S HN 0.618 nan 8.310 nan 0.000 0.465 235 A N 1.537 124.386 122.820 0.049 0.000 1.835 235 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 235 A C 2.127 179.729 177.584 0.031 0.000 1.199 235 A CA 1.626 53.675 52.037 0.020 0.000 0.615 235 A CB -1.015 17.995 19.000 0.016 0.000 0.838 235 A HN 0.408 nan 8.150 nan 0.000 0.444 236 L N -0.115 121.188 121.223 0.132 0.000 2.051 236 L HA -0.224 4.116 4.340 -0.001 0.000 0.214 236 L C 2.708 179.591 176.870 0.020 0.000 1.076 236 L CA 2.448 57.390 54.840 0.170 0.000 0.758 236 L CB -0.826 41.435 42.059 0.336 0.000 0.890 236 L HN 0.419 nan 8.230 nan 0.000 0.433 237 A N -0.235 122.597 122.820 0.021 0.000 1.851 237 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 237 A C 2.258 179.770 177.584 -0.120 0.000 1.195 237 A CA 2.318 54.328 52.037 -0.045 0.000 0.622 237 A CB -0.978 18.028 19.000 0.010 0.000 0.831 237 A HN 0.518 nan 8.150 nan 0.000 0.444 238 I N -0.202 120.306 120.570 -0.103 0.000 2.163 238 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 238 I C 2.907 178.872 176.117 -0.254 0.000 1.085 238 I CA 1.322 62.534 61.300 -0.147 0.000 1.347 238 I CB -0.463 37.467 38.000 -0.118 0.000 1.044 238 I HN 0.374 nan 8.210 nan 0.000 0.408 239 A N 0.663 123.295 122.820 -0.312 0.000 2.067 239 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 239 A C 2.310 179.339 177.584 -0.925 0.000 1.158 239 A CA 0.992 52.676 52.037 -0.588 0.000 0.661 239 A CB -0.720 17.955 19.000 -0.542 0.000 0.801 239 A HN 0.395 nan 8.150 nan 0.000 0.452 240 L N 0.038 120.898 121.223 -0.605 0.000 2.081 240 L HA -0.278 4.062 4.340 -0.001 0.000 0.212 240 L C 2.578 179.185 176.870 -0.438 0.000 1.080 240 L CA 2.054 56.590 54.840 -0.507 0.000 0.754 240 L CB -0.375 41.426 42.059 -0.429 0.000 0.893 240 L HN 0.614 nan 8.230 nan 0.000 0.433 241 K N -1.302 118.869 120.400 -0.380 0.000 2.442 241 K HA -0.074 4.245 4.320 -0.001 0.000 0.198 241 K C 1.716 178.141 176.600 -0.292 0.000 1.044 241 K CA 1.384 57.514 56.287 -0.262 0.000 0.948 241 K CB -0.232 32.148 32.500 -0.200 0.000 0.762 241 K HN 0.096 nan 8.250 nan 0.000 0.472 242 S N 0.281 115.664 115.700 -0.528 0.000 2.470 242 S HA 0.027 4.496 4.470 -0.001 0.000 0.225 242 S C -0.255 174.163 174.600 -0.304 0.000 1.006 242 S CA 0.067 57.955 58.200 -0.519 0.000 0.934 242 S CB 0.020 62.748 63.200 -0.788 0.000 0.778 242 S HN 0.389 nan 8.310 nan 0.000 0.517 243 W N 2.033 123.303 121.300 -0.050 0.000 2.351 243 W HA 0.393 5.053 4.660 -0.001 0.000 0.320 243 W C -2.708 173.803 176.519 -0.014 0.000 0.947 243 W CA -2.870 54.459 57.345 -0.028 0.000 1.565 243 W CB -0.565 28.876 29.460 -0.031 0.000 1.409 243 W HN 0.127 nan 8.180 nan 0.000 0.399 244 P HA -0.139 nan 4.420 nan 0.000 0.215 244 P C 0.909 178.275 177.300 0.109 0.000 1.157 244 P CA 1.746 64.910 63.100 0.108 0.000 0.863 244 P CB 0.414 32.159 31.700 0.075 0.000 0.787 245 N N -0.022 118.742 118.700 0.107 0.000 2.410 245 N HA 0.058 4.797 4.740 -0.001 0.000 0.231 245 N C 0.138 175.684 175.510 0.060 0.000 1.172 245 N CA -0.088 53.001 53.050 0.065 0.000 0.849 245 N CB -0.454 38.053 38.487 0.034 0.000 1.116 245 N HN 0.130 nan 8.380 nan 0.000 0.485 246 L N 0.685 121.975 121.223 0.112 0.000 2.416 246 L HA 0.100 4.439 4.340 -0.001 0.000 0.272 246 L C 1.130 178.040 176.870 0.065 0.000 1.161 246 L CA 0.627 55.520 54.840 0.087 0.000 0.845 246 L CB 0.618 42.786 42.059 0.182 0.000 1.119 246 L HN 0.005 nan 8.230 nan 0.000 0.464 247 R N 1.485 121.996 120.500 0.019 0.000 2.573 247 R HA 0.280 4.620 4.340 -0.001 0.000 0.224 247 R C -0.460 175.843 176.300 0.006 0.000 0.904 247 R CA -0.070 56.039 56.100 0.016 0.000 0.995 247 R CB 0.581 30.871 30.300 -0.016 0.000 1.430 247 R HN 0.696 nan 8.270 nan 0.000 0.631 248 E N 1.078 121.266 120.200 -0.019 0.000 2.260 248 E HA 0.269 4.618 4.350 -0.001 0.000 0.266 248 E C -1.833 174.752 176.600 -0.025 0.000 0.887 248 E CA -0.696 55.686 56.400 -0.031 0.000 0.777 248 E CB 1.691 31.348 29.700 -0.072 0.000 1.205 248 E HN -0.147 nan 8.360 nan 0.000 0.414 249 L N 4.341 125.576 121.223 0.020 0.000 2.388 249 L HA 0.588 4.928 4.340 -0.001 0.000 0.267 249 L C -0.619 176.267 176.870 0.026 0.000 0.995 249 L CA -0.204 54.661 54.840 0.041 0.000 0.864 249 L CB 1.458 43.620 42.059 0.172 0.000 1.216 249 L HN 0.567 nan 8.230 nan 0.000 0.430 250 G N 5.434 114.229 108.800 -0.007 0.000 2.428 250 G HA2 0.498 4.458 3.960 -0.001 0.000 0.320 250 G HA3 0.498 4.458 3.960 -0.001 0.000 0.320 250 G C 0.010 174.900 174.900 -0.015 0.000 1.098 250 G CA -0.316 44.779 45.100 -0.009 0.000 0.984 250 G HN 0.640 nan 8.290 nan 0.000 0.444 251 L N 2.263 123.467 121.223 -0.032 0.000 3.066 251 L HA 0.196 4.535 4.340 -0.001 0.000 0.265 251 L C 0.791 177.616 176.870 -0.075 0.000 1.232 251 L CA -0.422 54.349 54.840 -0.115 0.000 1.031 251 L CB -0.124 41.824 42.059 -0.185 0.000 1.379 251 L HN 0.472 nan 8.230 nan 0.000 0.563 252 N N 1.612 120.305 118.700 -0.012 0.000 2.412 252 N HA -0.035 4.705 4.740 -0.001 0.000 0.258 252 N C -0.397 175.119 175.510 0.011 0.000 1.236 252 N CA 0.088 53.155 53.050 0.027 0.000 0.882 252 N CB 0.309 38.818 38.487 0.036 0.000 1.066 252 N HN 0.152 nan 8.380 nan 0.000 0.465 253 D N 0.604 121.032 120.400 0.046 0.000 3.017 253 D HA -0.148 4.492 4.640 -0.001 0.000 0.220 253 D C -0.154 176.168 176.300 0.036 0.000 1.141 253 D CA 0.527 54.537 54.000 0.018 0.000 0.848 253 D CB -1.721 39.041 40.800 -0.064 0.000 1.102 253 D HN 0.503 nan 8.370 nan 0.000 0.427 254 C N 0.253 119.558 119.300 0.009 0.000 2.855 254 C HA 0.266 4.725 4.460 -0.001 0.000 0.279 254 C C 1.652 176.695 174.990 0.088 0.000 1.270 254 C CA -0.322 58.710 59.018 0.024 0.000 1.702 254 C CB -1.055 26.513 27.740 -0.286 0.000 1.949 254 C HN 0.591 nan 8.230 nan 0.000 0.618 255 L N 0.116 121.389 121.223 0.082 0.000 3.742 255 L HA -0.289 4.050 4.340 -0.001 0.000 0.431 255 L C 1.409 178.345 176.870 0.110 0.000 1.220 255 L CA -0.162 54.739 54.840 0.102 0.000 0.863 255 L CB -1.557 40.574 42.059 0.119 0.000 1.751 255 L HN 0.506 nan 8.230 nan 0.000 0.922 256 L N -0.212 121.043 121.223 0.053 0.000 2.089 256 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 256 L C 1.356 178.288 176.870 0.104 0.000 1.079 256 L CA 1.559 56.440 54.840 0.069 0.000 0.758 256 L CB -0.400 41.659 42.059 0.000 0.000 0.891 256 L HN 0.952 nan 8.230 nan 0.000 0.433 257 S N -3.497 112.247 115.700 0.073 0.000 2.978 257 S HA -0.087 4.382 4.470 -0.001 0.000 0.855 257 S C 0.569 175.183 174.600 0.023 0.000 0.951 257 S CA -0.134 58.098 58.200 0.053 0.000 1.377 257 S CB -0.711 62.524 63.200 0.060 0.000 0.983 257 S HN 0.391 nan 8.310 nan 0.000 0.235 258 A N 3.817 126.644 122.820 0.011 0.000 1.903 258 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 258 A C 2.287 179.852 177.584 -0.032 0.000 1.191 258 A CA 2.054 54.092 52.037 0.002 0.000 0.638 258 A CB -0.829 18.172 19.000 0.001 0.000 0.823 258 A HN 0.951 nan 8.150 nan 0.000 0.451 259 R N -1.042 119.405 120.500 -0.089 0.000 2.092 259 R HA -0.060 4.280 4.340 -0.001 0.000 0.231 259 R C 2.394 178.590 176.300 -0.173 0.000 1.119 259 R CA 1.073 57.057 56.100 -0.194 0.000 0.970 259 R CB -0.708 29.357 30.300 -0.393 0.000 0.864 259 R HN 0.518 nan 8.270 nan 0.000 0.440 260 G N 1.511 110.264 108.800 -0.078 0.000 2.434 260 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.214 260 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.214 260 G C 1.678 176.623 174.900 0.075 0.000 1.202 260 G CA 0.828 45.968 45.100 0.066 0.000 0.788 260 G HN 0.377 nan 8.290 nan 0.000 0.539 261 A N 1.394 124.247 122.820 0.055 0.000 1.892 261 A HA 0.089 4.409 4.320 -0.001 0.000 0.218 261 A C 2.858 180.478 177.584 0.060 0.000 1.188 261 A CA 2.745 54.819 52.037 0.062 0.000 0.631 261 A CB -1.077 17.951 19.000 0.047 0.000 0.822 261 A HN 1.032 nan 8.150 nan 0.000 0.447 262 A N -0.259 122.578 122.820 0.029 0.000 1.896 262 A HA -0.064 4.256 4.320 -0.001 0.000 0.220 262 A C 2.549 180.161 177.584 0.047 0.000 1.206 262 A CA 3.088 55.138 52.037 0.020 0.000 0.647 262 A CB -1.218 17.776 19.000 -0.010 0.000 0.828 262 A HN 1.274 nan 8.150 nan 0.000 0.455 263 A N -1.217 121.639 122.820 0.060 0.000 1.872 263 A HA 0.105 4.424 4.320 -0.001 0.000 0.214 263 A C 2.244 179.885 177.584 0.096 0.000 1.187 263 A CA 1.560 53.646 52.037 0.082 0.000 0.614 263 A CB -0.980 18.088 19.000 0.114 0.000 0.826 263 A HN 0.449 nan 8.150 nan 0.000 0.442 264 V N -0.247 119.739 119.914 0.119 0.000 2.282 264 V HA -0.271 3.848 4.120 -0.001 0.000 0.249 264 V C 2.592 178.840 176.094 0.257 0.000 1.057 264 V CA 2.145 64.536 62.300 0.151 0.000 1.032 264 V CB -0.789 31.147 31.823 0.189 0.000 0.645 264 V HN 0.370 nan 8.190 nan 0.000 0.447 265 V N 0.003 120.056 119.914 0.232 0.000 2.233 265 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 265 V C 2.457 178.678 176.094 0.211 0.000 1.050 265 V CA 2.489 64.935 62.300 0.243 0.000 1.010 265 V CB -0.701 31.182 31.823 0.100 0.000 0.637 265 V HN 0.653 nan 8.190 nan 0.000 0.444 266 D N -0.171 120.301 120.400 0.120 0.000 2.149 266 D HA -0.241 4.399 4.640 -0.001 0.000 0.194 266 D C 2.172 178.523 176.300 0.086 0.000 1.001 266 D CA 1.883 55.934 54.000 0.085 0.000 0.849 266 D CB 0.043 40.876 40.800 0.055 0.000 0.939 266 D HN 0.415 nan 8.370 nan 0.000 0.449 267 A N 0.203 123.065 122.820 0.069 0.000 1.873 267 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 267 A C 2.278 179.854 177.584 -0.014 0.000 1.193 267 A CA 1.621 53.648 52.037 -0.018 0.000 0.629 267 A CB -1.362 17.578 19.000 -0.100 0.000 0.826 267 A HN 0.309 nan 8.150 nan 0.000 0.447 268 F N 0.227 120.193 119.950 0.025 0.000 2.095 268 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 268 F C 3.004 178.815 175.800 0.019 0.000 1.104 268 F CA 1.714 59.732 58.000 0.029 0.000 1.232 268 F CB -0.502 38.520 39.000 0.037 0.000 0.987 268 F HN 0.295 nan 8.300 nan 0.000 0.475 269 S N 0.194 116.027 115.700 0.222 0.000 2.400 269 S HA -0.298 4.171 4.470 -0.001 0.000 0.234 269 S C 1.906 176.554 174.600 0.079 0.000 1.049 269 S CA 1.984 60.255 58.200 0.118 0.000 1.039 269 S CB -0.349 62.899 63.200 0.079 0.000 0.856 269 S HN 0.443 nan 8.310 nan 0.000 0.465 270 K N 0.065 120.500 120.400 0.059 0.000 2.365 270 K HA 0.236 4.555 4.320 -0.001 0.000 0.197 270 K C 0.632 177.246 176.600 0.023 0.000 1.042 270 K CA -0.043 56.260 56.287 0.027 0.000 0.987 270 K CB -0.097 32.406 32.500 0.004 0.000 0.779 270 K HN 0.382 nan 8.250 nan 0.000 0.484 271 L N 1.499 122.744 121.223 0.037 0.000 2.479 271 L HA 0.011 4.350 4.340 -0.001 0.000 0.270 271 L C 0.412 177.312 176.870 0.050 0.000 1.236 271 L CA 0.423 55.283 54.840 0.032 0.000 0.823 271 L CB 0.288 42.383 42.059 0.060 0.000 1.098 271 L HN 0.148 nan 8.230 nan 0.000 0.500 272 E N 0.322 120.546 120.200 0.040 0.000 2.320 272 E HA 0.220 4.569 4.350 -0.001 0.000 0.264 272 E C -0.657 175.972 176.600 0.049 0.000 0.923 272 E CA -0.839 55.585 56.400 0.040 0.000 0.796 272 E CB 1.240 30.955 29.700 0.024 0.000 1.262 272 E HN 0.520 nan 8.360 nan 0.000 0.428 273 N N 1.622 120.349 118.700 0.046 0.000 2.699 273 N HA -0.218 4.521 4.740 -0.001 0.000 0.256 273 N C -0.656 174.892 175.510 0.063 0.000 0.993 273 N CA 0.813 53.891 53.050 0.047 0.000 0.759 273 N CB -1.118 37.392 38.487 0.038 0.000 0.906 273 N HN 0.464 nan 8.380 nan 0.000 0.541 274 I N 0.004 120.622 120.570 0.081 0.000 2.494 274 I HA 0.026 4.195 4.170 -0.001 0.000 0.289 274 I C 1.694 177.866 176.117 0.091 0.000 1.106 274 I CA 0.350 61.717 61.300 0.112 0.000 1.369 274 I CB 0.538 38.629 38.000 0.152 0.000 1.410 274 I HN 0.225 nan 8.210 nan 0.000 0.523 275 G N 6.886 115.739 108.800 0.088 0.000 3.371 275 G HA2 0.129 4.088 3.960 -0.001 0.000 0.248 275 G HA3 0.129 4.088 3.960 -0.001 0.000 0.248 275 G C 0.383 175.326 174.900 0.071 0.000 1.161 275 G CA -0.332 44.808 45.100 0.066 0.000 0.796 275 G HN 0.421 nan 8.290 nan 0.000 0.539 276 L N 0.304 121.589 121.223 0.103 0.000 2.543 276 L HA 0.083 4.422 4.340 -0.001 0.000 0.285 276 L C 1.140 178.046 176.870 0.061 0.000 1.236 276 L CA 0.935 55.837 54.840 0.104 0.000 0.871 276 L CB 0.805 42.952 42.059 0.146 0.000 1.121 276 L HN 0.232 nan 8.230 nan 0.000 0.501 277 Q N 1.131 120.960 119.800 0.050 0.000 2.211 277 Q HA 0.168 4.508 4.340 -0.001 0.000 0.242 277 Q C -0.570 175.475 176.000 0.074 0.000 0.825 277 Q CA 0.500 56.331 55.803 0.047 0.000 0.951 277 Q CB 0.922 29.680 28.738 0.033 0.000 1.130 277 Q HN 0.803 nan 8.270 nan 0.000 0.496 278 T N -0.532 114.052 114.554 0.051 0.000 3.798 278 T HA 0.354 4.703 4.350 -0.001 0.000 0.339 278 T C -2.102 172.620 174.700 0.036 0.000 0.967 278 T CA -0.607 61.530 62.100 0.061 0.000 1.046 278 T CB 0.753 69.585 68.868 -0.059 0.000 1.092 278 T HN 0.074 nan 8.240 nan 0.000 0.465 279 L N 5.069 126.321 121.223 0.048 0.000 2.294 279 L HA 0.700 5.039 4.340 -0.001 0.000 0.283 279 L C -0.179 176.718 176.870 0.045 0.000 1.015 279 L CA -0.354 54.504 54.840 0.029 0.000 0.831 279 L CB 0.884 42.916 42.059 -0.043 0.000 1.217 279 L HN 0.654 nan 8.230 nan 0.000 0.420 280 R N 6.176 126.699 120.500 0.039 0.000 2.233 280 R HA 0.394 4.733 4.340 -0.001 0.000 0.334 280 R C -0.245 176.081 176.300 0.042 0.000 1.037 280 R CA -0.238 55.889 56.100 0.045 0.000 0.920 280 R CB 0.711 31.027 30.300 0.027 0.000 1.137 280 R HN 0.726 nan 8.270 nan 0.000 0.492 281 L N 2.535 123.792 121.223 0.057 0.000 3.066 281 L HA 0.175 4.514 4.340 -0.001 0.000 0.265 281 L C 0.553 177.470 176.870 0.079 0.000 1.232 281 L CA -0.108 54.763 54.840 0.052 0.000 1.031 281 L CB 0.288 42.376 42.059 0.049 0.000 1.379 281 L HN 0.512 nan 8.230 nan 0.000 0.563 282 Q N -0.533 119.333 119.800 0.111 0.000 2.726 282 Q HA -0.078 4.262 4.340 -0.001 0.000 0.242 282 Q C -0.307 175.831 176.000 0.230 0.000 1.130 282 Q CA 0.041 55.952 55.803 0.181 0.000 1.031 282 Q CB 0.081 29.006 28.738 0.311 0.000 1.326 282 Q HN 0.112 nan 8.270 nan 0.000 0.572 283 Y N 0.494 120.794 120.300 -0.001 0.000 2.996 283 Y HA -0.270 4.279 4.550 -0.001 0.000 0.221 283 Y C 0.337 176.239 175.900 0.002 0.000 1.054 283 Y CA 0.505 58.603 58.100 -0.003 0.000 0.810 283 Y CB -1.498 36.960 38.460 -0.003 0.000 1.079 283 Y HN 0.472 nan 8.280 nan 0.000 0.453 284 N N 0.658 119.417 118.700 0.099 0.000 2.238 284 N HA 0.068 4.808 4.740 -0.001 0.000 0.235 284 N C 0.271 175.816 175.510 0.059 0.000 1.209 284 N CA 0.461 53.554 53.050 0.071 0.000 0.879 284 N CB 0.396 38.906 38.487 0.038 0.000 1.136 284 N HN 0.588 nan 8.380 nan 0.000 0.517 285 E N 0.050 120.278 120.200 0.046 0.000 3.065 285 E HA -0.212 4.137 4.350 -0.001 0.000 0.277 285 E C -0.278 176.355 176.600 0.054 0.000 1.008 285 E CA 0.431 56.853 56.400 0.036 0.000 0.864 285 E CB -1.640 28.085 29.700 0.041 0.000 1.439 285 E HN 0.469 nan 8.360 nan 0.000 0.445 286 I N 1.635 122.251 120.570 0.076 0.000 2.741 286 I HA -0.063 4.106 4.170 -0.001 0.000 0.288 286 I C 1.085 177.290 176.117 0.146 0.000 1.192 286 I CA 1.006 62.365 61.300 0.098 0.000 1.426 286 I CB 0.151 38.221 38.000 0.116 0.000 1.367 286 I HN 0.111 nan 8.210 nan 0.000 0.563 287 E N 4.387 124.639 120.200 0.088 0.000 2.250 287 E HA 0.140 4.489 4.350 -0.001 0.000 0.269 287 E C 0.902 177.521 176.600 0.032 0.000 1.018 287 E CA -0.726 55.731 56.400 0.095 0.000 0.873 287 E CB 1.287 31.015 29.700 0.046 0.000 1.134 287 E HN 0.495 nan 8.360 nan 0.000 0.403 288 L N 2.542 123.786 121.223 0.036 0.000 2.010 288 L HA -0.310 4.029 4.340 -0.001 0.000 0.219 288 L C 0.912 177.700 176.870 -0.138 0.000 1.077 288 L CA 2.336 57.109 54.840 -0.112 0.000 0.773 288 L CB -0.765 41.283 42.059 -0.018 0.000 0.892 288 L HN 0.703 nan 8.230 nan 0.000 0.436 289 D N -0.041 120.318 120.400 -0.068 0.000 2.172 289 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 289 D C 2.194 178.451 176.300 -0.072 0.000 0.999 289 D CA 1.699 55.662 54.000 -0.062 0.000 0.856 289 D CB -0.029 40.751 40.800 -0.034 0.000 0.934 289 D HN 0.569 nan 8.370 nan 0.000 0.453 290 A N 0.018 122.796 122.820 -0.070 0.000 1.874 290 A HA -0.061 4.259 4.320 -0.001 0.000 0.214 290 A C 2.327 179.846 177.584 -0.110 0.000 1.189 290 A CA 0.880 52.881 52.037 -0.061 0.000 0.615 290 A CB -0.575 18.408 19.000 -0.028 0.000 0.830 290 A HN 0.144 nan 8.150 nan 0.000 0.443 291 V N 0.447 120.243 119.914 -0.197 0.000 2.490 291 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 291 V C 2.578 178.518 176.094 -0.257 0.000 1.061 291 V CA 1.862 63.977 62.300 -0.307 0.000 1.064 291 V CB -1.010 30.393 31.823 -0.699 0.000 0.670 291 V HN 0.426 nan 8.190 nan 0.000 0.461 292 R N 0.509 120.881 120.500 -0.213 0.000 2.082 292 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 292 R C 2.474 178.703 176.300 -0.118 0.000 1.136 292 R CA 2.185 58.191 56.100 -0.158 0.000 0.935 292 R CB -1.141 29.089 30.300 -0.117 0.000 0.842 292 R HN 0.545 nan 8.270 nan 0.000 0.430 293 T N 2.355 116.855 114.554 -0.090 0.000 2.746 293 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 293 T C 1.818 176.479 174.700 -0.065 0.000 1.039 293 T CA 1.041 63.105 62.100 -0.060 0.000 1.142 293 T CB -0.339 68.509 68.868 -0.033 0.000 0.866 293 T HN 0.091 nan 8.240 nan 0.000 0.444 294 L N 1.879 123.054 121.223 -0.080 0.000 2.081 294 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 294 L C 2.231 179.039 176.870 -0.104 0.000 1.080 294 L CA 1.857 56.643 54.840 -0.090 0.000 0.754 294 L CB -0.702 41.294 42.059 -0.104 0.000 0.893 294 L HN 0.112 nan 8.230 nan 0.000 0.433 295 K N -0.740 119.586 120.400 -0.124 0.000 1.969 295 K HA -0.244 4.075 4.320 -0.001 0.000 0.216 295 K C 2.124 178.661 176.600 -0.105 0.000 1.048 295 K CA 2.508 58.713 56.287 -0.137 0.000 0.948 295 K CB -0.746 31.658 32.500 -0.159 0.000 0.726 295 K HN 0.592 nan 8.250 nan 0.000 0.442 296 T N -0.418 114.084 114.554 -0.086 0.000 2.685 296 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 296 T C 2.061 176.736 174.700 -0.041 0.000 1.034 296 T CA 1.953 64.016 62.100 -0.060 0.000 1.149 296 T CB -0.667 68.172 68.868 -0.047 0.000 0.860 296 T HN 0.088 nan 8.240 nan 0.000 0.449 297 V N 1.420 121.312 119.914 -0.038 0.000 2.295 297 V HA -0.065 4.054 4.120 -0.001 0.000 0.246 297 V C 2.780 178.861 176.094 -0.022 0.000 1.049 297 V CA 1.916 64.206 62.300 -0.016 0.000 1.024 297 V CB -0.612 31.208 31.823 -0.006 0.000 0.648 297 V HN 0.553 nan 8.190 nan 0.000 0.447 298 I N 0.255 120.797 120.570 -0.047 0.000 2.208 298 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 298 I C 2.314 178.438 176.117 0.011 0.000 1.097 298 I CA 2.121 63.409 61.300 -0.021 0.000 1.363 298 I CB -0.427 37.566 38.000 -0.012 0.000 1.051 298 I HN 0.423 nan 8.210 nan 0.000 0.413 299 D N 0.826 121.213 120.400 -0.021 0.000 2.075 299 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 299 D C 2.112 178.413 176.300 0.002 0.000 0.985 299 D CA 1.595 55.585 54.000 -0.016 0.000 0.834 299 D CB 0.044 40.814 40.800 -0.051 0.000 0.987 299 D HN 0.294 nan 8.370 nan 0.000 0.452 300 E N -0.412 119.786 120.200 -0.003 0.000 2.028 300 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 300 E C 1.795 178.407 176.600 0.019 0.000 0.988 300 E CA 1.017 57.420 56.400 0.006 0.000 0.799 300 E CB 0.053 29.755 29.700 0.003 0.000 0.755 300 E HN 0.191 nan 8.360 nan 0.000 0.447 301 K N -0.483 119.932 120.400 0.026 0.000 2.358 301 K HA 0.245 4.564 4.320 -0.001 0.000 0.200 301 K C 0.561 177.191 176.600 0.051 0.000 1.030 301 K CA 0.061 56.373 56.287 0.041 0.000 1.097 301 K CB 0.722 33.255 32.500 0.055 0.000 0.862 301 K HN -0.006 nan 8.250 nan 0.000 0.534 302 M N 2.149 121.774 119.600 0.042 0.000 3.136 302 M HA 0.156 4.635 4.480 -0.001 0.000 0.240 302 M C -1.859 174.472 176.300 0.052 0.000 1.138 302 M CA -1.468 53.859 55.300 0.046 0.000 0.866 302 M CB 0.728 33.341 32.600 0.022 0.000 1.340 302 M HN -0.144 nan 8.290 nan 0.000 0.539 303 P HA -0.178 nan 4.420 nan 0.000 0.221 303 P C 0.069 177.389 177.300 0.034 0.000 1.141 303 P CA 1.462 64.587 63.100 0.042 0.000 0.794 303 P CB 0.176 31.896 31.700 0.034 0.000 0.764 304 D N -1.150 119.268 120.400 0.031 0.000 2.398 304 D HA 0.078 4.717 4.640 -0.001 0.000 0.210 304 D C 0.703 177.005 176.300 0.003 0.000 1.094 304 D CA -0.401 53.609 54.000 0.017 0.000 0.839 304 D CB 0.017 40.831 40.800 0.024 0.000 0.963 304 D HN 0.117 nan 8.370 nan 0.000 0.506 305 L N 1.685 122.911 121.223 0.005 0.000 2.584 305 L HA -0.046 4.293 4.340 -0.001 0.000 0.272 305 L C 0.916 177.687 176.870 -0.165 0.000 1.195 305 L CA 0.636 55.459 54.840 -0.028 0.000 0.920 305 L CB 0.202 42.276 42.059 0.025 0.000 1.173 305 L HN -0.042 nan 8.230 nan 0.000 0.489 306 L N 4.703 125.863 121.223 -0.104 0.000 2.642 306 L HA 0.294 4.634 4.340 -0.001 0.000 0.233 306 L C -0.434 176.143 176.870 -0.489 0.000 1.077 306 L CA -0.055 54.635 54.840 -0.249 0.000 0.879 306 L CB 0.009 42.108 42.059 0.068 0.000 1.151 306 L HN 0.364 nan 8.230 nan 0.000 0.495 307 F N 0.531 120.343 119.950 -0.230 0.000 2.569 307 F HA 0.644 5.170 4.527 -0.001 0.000 0.312 307 F C -0.525 175.225 175.800 -0.083 0.000 1.109 307 F CA -0.834 57.069 58.000 -0.160 0.000 0.919 307 F CB 2.149 41.095 39.000 -0.090 0.000 1.211 307 F HN -0.340 nan 8.300 nan 0.000 0.446 308 L N 1.989 123.294 121.223 0.136 0.000 2.350 308 L HA 0.716 5.055 4.340 -0.001 0.000 0.260 308 L C -1.421 175.540 176.870 0.152 0.000 1.015 308 L CA -0.527 54.406 54.840 0.155 0.000 0.821 308 L CB 2.502 44.701 42.059 0.234 0.000 1.370 308 L HN 0.677 nan 8.230 nan 0.000 0.416 309 E N 3.991 124.267 120.200 0.126 0.000 2.378 309 E HA 0.322 4.671 4.350 -0.001 0.000 0.282 309 E C -0.728 175.940 176.600 0.112 0.000 0.910 309 E CA -0.016 56.455 56.400 0.119 0.000 0.816 309 E CB 1.345 31.112 29.700 0.111 0.000 1.359 309 E HN 0.561 nan 8.360 nan 0.000 0.397 310 L N 1.451 122.749 121.223 0.125 0.000 2.966 310 L HA 0.208 4.548 4.340 -0.001 0.000 0.262 310 L C 0.560 177.451 176.870 0.034 0.000 1.165 310 L CA -0.334 54.597 54.840 0.152 0.000 0.978 310 L CB 0.222 42.468 42.059 0.312 0.000 1.337 310 L HN 0.333 nan 8.230 nan 0.000 0.563 311 N N 1.621 120.316 118.700 -0.009 0.000 2.357 311 N HA 0.172 4.911 4.740 -0.001 0.000 0.257 311 N C 1.210 176.506 175.510 -0.356 0.000 1.250 311 N CA 1.688 54.655 53.050 -0.139 0.000 0.862 311 N CB 0.735 39.202 38.487 -0.034 0.000 1.066 311 N HN 0.347 nan 8.380 nan 0.000 0.468 312 G N 2.412 110.860 108.800 -0.586 0.000 2.218 312 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 312 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 312 G C 0.413 174.941 174.900 -0.621 0.000 0.994 312 G CA -0.029 44.446 45.100 -1.041 0.000 0.637 312 G HN 0.656 nan 8.290 nan 0.000 0.505 313 N N 0.039 118.495 118.700 -0.407 0.000 2.332 313 N HA 0.308 5.047 4.740 -0.001 0.000 0.285 313 N C 0.443 175.819 175.510 -0.223 0.000 1.292 313 N CA -0.137 52.786 53.050 -0.211 0.000 0.947 313 N CB 0.085 38.581 38.487 0.015 0.000 1.084 313 N HN 0.142 nan 8.380 nan 0.000 0.529 314 R N 0.747 121.220 120.500 -0.044 0.000 3.785 314 R HA 0.226 4.565 4.340 -0.001 0.000 0.255 314 R C -1.066 175.300 176.300 0.111 0.000 1.485 314 R CA -0.187 55.906 56.100 -0.011 0.000 1.555 314 R CB -0.755 29.562 30.300 0.029 0.000 1.362 314 R HN 0.402 nan 8.270 nan 0.000 0.702 315 F N -2.903 117.017 119.950 -0.050 0.000 2.639 315 F HA 0.269 4.795 4.527 -0.001 0.000 0.320 315 F C -0.516 175.257 175.800 -0.045 0.000 1.128 315 F CA -1.108 56.866 58.000 -0.042 0.000 1.037 315 F CB 0.756 39.732 39.000 -0.041 0.000 1.288 315 F HN -0.137 nan 8.300 nan 0.000 0.463 316 S N 2.127 117.872 115.700 0.075 0.000 2.558 316 S HA -0.028 4.442 4.470 -0.001 0.000 0.291 316 S C 1.239 175.854 174.600 0.024 0.000 1.306 316 S CA 0.182 58.380 58.200 -0.003 0.000 1.056 316 S CB 0.525 63.745 63.200 0.034 0.000 0.836 316 S HN 0.889 nan 8.310 nan 0.000 0.504 317 E N 2.683 122.843 120.200 -0.067 0.000 2.333 317 E HA -0.139 4.211 4.350 -0.001 0.000 0.198 317 E C 1.233 177.858 176.600 0.043 0.000 1.007 317 E CA 1.041 57.423 56.400 -0.030 0.000 0.845 317 E CB 0.120 29.783 29.700 -0.062 0.000 0.766 317 E HN 0.703 nan 8.360 nan 0.000 0.507 318 E N 0.716 120.940 120.200 0.039 0.000 2.030 318 E HA -0.061 4.288 4.350 -0.001 0.000 0.189 318 E C 0.140 176.771 176.600 0.052 0.000 0.974 318 E CA 0.158 56.579 56.400 0.036 0.000 0.807 318 E CB -0.511 29.201 29.700 0.019 0.000 0.771 318 E HN 0.197 nan 8.360 nan 0.000 0.451 319 D N 2.849 123.295 120.400 0.075 0.000 3.360 319 D HA -0.148 4.491 4.640 -0.001 0.000 0.192 319 D C 0.857 177.170 176.300 0.022 0.000 1.037 319 D CA 0.513 54.549 54.000 0.060 0.000 0.720 319 D CB 0.292 41.157 40.800 0.108 0.000 1.140 319 D HN 0.086 nan 8.370 nan 0.000 0.529 320 D N 1.907 122.302 120.400 -0.008 0.000 2.303 320 D HA -0.251 4.389 4.640 -0.001 0.000 0.190 320 D C 2.274 178.541 176.300 -0.054 0.000 1.011 320 D CA 2.450 56.432 54.000 -0.030 0.000 0.860 320 D CB -0.564 40.213 40.800 -0.038 0.000 0.961 320 D HN 0.481 nan 8.370 nan 0.000 0.453 321 V N 0.154 120.016 119.914 -0.086 0.000 2.311 321 V HA -0.327 3.792 4.120 -0.001 0.000 0.256 321 V C 2.527 178.546 176.094 -0.126 0.000 1.077 321 V CA 2.285 64.504 62.300 -0.136 0.000 1.067 321 V CB -1.310 30.380 31.823 -0.222 0.000 0.659 321 V HN 0.114 nan 8.190 nan 0.000 0.451 322 V N 1.055 120.928 119.914 -0.068 0.000 2.214 322 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 322 V C 2.638 178.698 176.094 -0.057 0.000 1.051 322 V CA 2.733 65.021 62.300 -0.020 0.000 1.003 322 V CB -1.126 30.738 31.823 0.069 0.000 0.635 322 V HN 0.607 nan 8.190 nan 0.000 0.447 323 D N -0.443 119.931 120.400 -0.043 0.000 2.158 323 D HA -0.206 4.433 4.640 -0.001 0.000 0.197 323 D C 2.173 178.418 176.300 -0.092 0.000 0.995 323 D CA 1.575 55.542 54.000 -0.054 0.000 0.846 323 D CB -0.200 40.578 40.800 -0.037 0.000 0.941 323 D HN 0.616 nan 8.370 nan 0.000 0.456 324 E N 0.198 120.336 120.200 -0.104 0.000 2.110 324 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 324 E C 2.346 178.825 176.600 -0.202 0.000 0.988 324 E CA 0.458 56.780 56.400 -0.130 0.000 0.804 324 E CB 0.043 29.672 29.700 -0.119 0.000 0.745 324 E HN 0.344 nan 8.360 nan 0.000 0.458 325 I N 0.630 121.054 120.570 -0.243 0.000 2.193 325 I HA -0.232 3.937 4.170 -0.001 0.000 0.240 325 I C 2.499 178.279 176.117 -0.562 0.000 1.084 325 I CA 0.800 61.851 61.300 -0.415 0.000 1.365 325 I CB -0.179 37.621 38.000 -0.333 0.000 1.064 325 I HN -0.002 nan 8.210 nan 0.000 0.410 326 R N 0.542 120.860 120.500 -0.303 0.000 2.117 326 R HA -0.224 4.115 4.340 -0.001 0.000 0.243 326 R C 2.143 178.351 176.300 -0.154 0.000 1.143 326 R CA 1.328 57.326 56.100 -0.170 0.000 0.968 326 R CB -0.639 29.630 30.300 -0.051 0.000 0.863 326 R HN 0.457 nan 8.270 nan 0.000 0.444 327 E N 1.135 121.239 120.200 -0.160 0.000 2.077 327 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 327 E C 2.017 178.543 176.600 -0.123 0.000 0.989 327 E CA 1.212 57.547 56.400 -0.109 0.000 0.800 327 E CB 0.016 29.658 29.700 -0.096 0.000 0.746 327 E HN 0.084 nan 8.360 nan 0.000 0.452 328 V N 0.877 120.650 119.914 -0.234 0.000 2.324 328 V HA -0.265 3.855 4.120 -0.001 0.000 0.250 328 V C 2.392 178.457 176.094 -0.049 0.000 1.060 328 V CA 2.085 64.264 62.300 -0.202 0.000 1.042 328 V CB -0.847 30.775 31.823 -0.335 0.000 0.650 328 V HN 0.254 nan 8.190 nan 0.000 0.450 329 F N 0.204 120.126 119.950 -0.046 0.000 2.259 329 F HA -0.125 4.402 4.527 -0.001 0.000 0.298 329 F C 2.636 178.407 175.800 -0.049 0.000 1.088 329 F CA 0.830 58.798 58.000 -0.054 0.000 1.358 329 F CB -0.319 38.639 39.000 -0.072 0.000 1.040 329 F HN 0.109 nan 8.300 nan 0.000 0.505 330 S N -0.062 115.711 115.700 0.121 0.000 2.348 330 S HA -0.177 4.293 4.470 -0.001 0.000 0.221 330 S C 2.017 176.639 174.600 0.036 0.000 1.033 330 S CA 1.876 60.109 58.200 0.056 0.000 1.010 330 S CB -0.752 62.459 63.200 0.020 0.000 0.891 330 S HN 0.309 nan 8.310 nan 0.000 0.442 331 T N 2.288 116.855 114.554 0.022 0.000 2.803 331 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 331 T C 1.837 176.552 174.700 0.024 0.000 1.052 331 T CA 1.190 63.298 62.100 0.013 0.000 1.136 331 T CB -0.190 68.678 68.868 -0.000 0.000 0.864 331 T HN 0.352 nan 8.240 nan 0.000 0.467 332 R N -0.014 120.515 120.500 0.048 0.000 2.119 332 R HA 0.170 4.509 4.340 -0.001 0.000 0.222 332 R C 2.213 178.531 176.300 0.030 0.000 1.088 332 R CA 0.813 56.942 56.100 0.048 0.000 0.984 332 R CB -0.137 30.214 30.300 0.085 0.000 0.884 332 R HN 0.500 nan 8.270 nan 0.000 0.447 333 G N 1.057 109.876 108.800 0.032 0.000 2.195 333 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.246 333 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.246 333 G C 0.209 175.099 174.900 -0.017 0.000 0.984 333 G CA 0.262 45.366 45.100 0.008 0.000 0.633 333 G HN 0.376 nan 8.290 nan 0.000 0.525 334 R N -0.090 120.398 120.500 -0.020 0.000 2.502 334 R HA 0.595 4.934 4.340 -0.001 0.000 0.298 334 R C 0.071 176.257 176.300 -0.190 0.000 1.018 334 R CA 0.315 56.358 56.100 -0.095 0.000 0.899 334 R CB 1.023 31.280 30.300 -0.072 0.000 1.181 334 R HN 1.308 nan 8.270 nan 0.000 0.444 335 G N 1.864 110.425 108.800 -0.398 0.000 2.320 335 G HA2 0.254 4.214 3.960 -0.001 0.000 0.297 335 G HA3 0.254 4.214 3.960 -0.001 0.000 0.297 335 G C -1.756 172.617 174.900 -0.877 0.000 1.344 335 G CA -0.607 43.864 45.100 -1.048 0.000 0.851 335 G HN 0.469 nan 8.290 nan 0.000 0.567 336 E N -0.656 118.856 120.200 -1.147 0.000 3.311 336 E HA 0.254 4.604 4.350 -0.001 0.000 0.384 336 E C -1.832 174.713 176.600 -0.091 0.000 0.981 336 E CA -0.711 55.455 56.400 -0.391 0.000 0.754 336 E CB 1.155 30.506 29.700 -0.581 0.000 1.369 336 E HN 0.731 nan 8.360 nan 0.000 0.448 337 L N 4.230 125.591 121.223 0.230 0.000 2.399 337 L HA 0.451 4.790 4.340 -0.001 0.000 0.266 337 L C -0.038 176.899 176.870 0.110 0.000 1.114 337 L CA 0.040 55.016 54.840 0.227 0.000 0.804 337 L CB 0.904 43.093 42.059 0.216 0.000 1.146 337 L HN 0.572 nan 8.230 nan 0.000 0.451 338 D N 2.291 122.756 120.400 0.108 0.000 2.433 338 D HA 0.096 4.736 4.640 -0.001 0.000 0.255 338 D C -0.742 175.596 176.300 0.064 0.000 1.226 338 D CA -0.429 53.621 54.000 0.084 0.000 1.015 338 D CB 0.412 41.269 40.800 0.096 0.000 1.091 338 D HN 0.415 nan 8.370 nan 0.000 0.527 339 E N 0.261 120.490 120.200 0.048 0.000 2.180 339 E HA 0.165 4.515 4.350 -0.001 0.000 0.283 339 E C -0.086 176.520 176.600 0.010 0.000 1.061 339 E CA -0.295 56.122 56.400 0.028 0.000 0.861 339 E CB 1.068 30.782 29.700 0.024 0.000 1.056 339 E HN 0.358 nan 8.360 nan 0.000 0.407 340 L N 3.202 124.419 121.223 -0.010 0.000 2.727 340 L HA 0.084 4.423 4.340 -0.001 0.000 0.237 340 L C 0.487 177.304 176.870 -0.088 0.000 1.370 340 L CA -0.254 54.544 54.840 -0.070 0.000 1.248 340 L CB -0.926 41.075 42.059 -0.097 0.000 1.556 340 L HN 0.259 nan 8.230 nan 0.000 0.420 341 D N -1.788 118.580 120.400 -0.054 0.000 2.519 341 D HA -0.010 4.629 4.640 -0.001 0.000 0.238 341 D C 0.392 176.657 176.300 -0.059 0.000 1.192 341 D CA -0.007 53.965 54.000 -0.047 0.000 0.835 341 D CB 0.258 41.048 40.800 -0.015 0.000 0.975 341 D HN 0.296 nan 8.370 nan 0.000 0.490 342 D N -0.665 119.666 120.400 -0.115 0.000 2.936 342 D HA 0.016 4.655 4.640 -0.001 0.000 0.297 342 D C -0.289 175.877 176.300 -0.222 0.000 1.677 342 D CA -0.388 53.539 54.000 -0.121 0.000 0.821 342 D CB 0.096 40.866 40.800 -0.050 0.000 1.358 342 D HN -0.119 nan 8.370 nan 0.000 0.448 343 M N 1.255 120.699 119.600 -0.261 0.000 2.235 343 M HA 0.069 4.549 4.480 -0.001 0.000 0.336 343 M C 0.820 176.983 176.300 -0.229 0.000 1.146 343 M CA 0.570 55.675 55.300 -0.325 0.000 1.018 343 M CB -0.231 32.154 32.600 -0.358 0.000 1.694 343 M HN 0.214 nan 8.290 nan 0.000 0.451 344 E N 1.830 121.893 120.200 -0.227 0.000 2.392 344 E HA 0.135 4.484 4.350 -0.001 0.000 0.259 344 E C -0.224 176.322 176.600 -0.090 0.000 1.108 344 E CA -0.271 56.052 56.400 -0.129 0.000 0.916 344 E CB 0.743 30.382 29.700 -0.102 0.000 0.989 344 E HN 0.477 nan 8.360 nan 0.000 0.432 345 E N 0.000 120.170 120.200 -0.051 0.000 2.725 345 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 345 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 345 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440