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_C 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 0.054 0.000 0.831 3 R N 0.131 120.684 120.500 0.089 0.000 2.393 3 R HA 0.686 4.983 4.340 -0.072 0.000 0.315 3 R C -1.788 174.595 176.300 0.139 0.000 0.952 3 R CA -0.561 55.596 56.100 0.095 0.000 0.842 3 R CB 0.883 31.209 30.300 0.043 0.000 1.163 3 R HN 0.291 nan 8.270 nan 0.000 0.450 4 F N 2.931 122.906 119.950 0.041 0.000 2.458 4 F HA 0.583 5.066 4.527 -0.073 0.000 0.336 4 F C -1.109 174.710 175.800 0.032 0.000 1.114 4 F CA -0.235 57.790 58.000 0.041 0.000 0.987 4 F CB 2.030 41.076 39.000 0.077 0.000 1.130 4 F HN 0.466 nan 8.300 nan 0.000 0.458 5 S N 5.898 120.955 115.700 -1.071 0.000 2.535 5 S HA 0.553 4.980 4.470 -0.072 0.000 0.272 5 S C -0.341 173.802 174.600 -0.761 0.000 1.149 5 S CA -0.691 57.061 58.200 -0.747 0.000 0.888 5 S CB 0.964 63.975 63.200 -0.315 0.000 1.110 5 S HN 0.691 nan 8.310 nan 0.000 0.463 6 I N 0.734 120.997 120.570 -0.512 0.000 3.658 6 I HA 0.453 4.580 4.170 -0.072 0.000 0.328 6 I C 0.362 176.355 176.117 -0.206 0.000 1.567 6 I CA -0.506 60.580 61.300 -0.357 0.000 1.078 6 I CB 0.197 38.002 38.000 -0.324 0.000 1.267 6 I HN 0.561 nan 8.210 nan 0.000 0.495 7 E N 2.547 122.638 120.200 -0.182 0.000 2.652 7 E HA 0.078 4.385 4.350 -0.072 0.000 0.255 7 E C 1.516 178.055 176.600 -0.102 0.000 0.952 7 E CA 1.338 57.667 56.400 -0.119 0.000 0.947 7 E CB 0.276 29.913 29.700 -0.106 0.000 0.912 7 E HN 0.659 nan 8.360 nan 0.000 0.489 8 G N 4.568 113.320 108.800 -0.081 0.000 2.196 8 G HA2 -0.378 3.539 3.960 -0.072 0.000 0.268 8 G HA3 -0.378 3.539 3.960 -0.072 0.000 0.268 8 G C 0.796 175.655 174.900 -0.068 0.000 0.975 8 G CA 0.674 45.733 45.100 -0.067 0.000 0.648 8 G HN 0.661 nan 8.290 nan 0.000 0.538 9 K N 0.460 120.810 120.400 -0.084 0.000 2.574 9 K HA 0.175 4.452 4.320 -0.072 0.000 0.193 9 K C 1.423 177.988 176.600 -0.059 0.000 1.035 9 K CA 0.626 56.865 56.287 -0.081 0.000 0.982 9 K CB -0.125 32.310 32.500 -0.110 0.000 0.795 9 K HN 0.410 nan 8.250 nan 0.000 0.491 10 S N 1.070 116.740 115.700 -0.050 0.000 3.378 10 S HA -0.157 4.270 4.470 -0.072 0.000 0.365 10 S C -0.079 174.505 174.600 -0.027 0.000 0.951 10 S CA 0.348 58.527 58.200 -0.035 0.000 1.274 10 S CB -1.190 61.993 63.200 -0.029 0.000 0.915 10 S HN 0.289 nan 8.310 nan 0.000 0.513 11 L N 1.068 122.277 121.223 -0.024 0.000 2.312 11 L HA 0.360 4.657 4.340 -0.072 0.000 0.281 11 L C 0.840 177.715 176.870 0.007 0.000 1.070 11 L CA -0.281 54.553 54.840 -0.009 0.000 0.805 11 L CB 0.970 43.026 42.059 -0.005 0.000 1.174 11 L HN 0.147 nan 8.230 nan 0.000 0.434 12 K N 4.941 125.346 120.400 0.009 0.000 2.222 12 K HA 0.285 4.562 4.320 -0.072 0.000 0.243 12 K C -0.608 176.006 176.600 0.023 0.000 1.160 12 K CA -0.364 55.932 56.287 0.016 0.000 1.090 12 K CB -0.033 32.473 32.500 0.010 0.000 1.694 12 K HN 0.562 nan 8.250 nan 0.000 0.361 13 L N 4.147 125.393 121.223 0.037 0.000 2.462 13 L HA 0.038 4.335 4.340 -0.072 0.000 0.283 13 L C 0.806 177.688 176.870 0.020 0.000 1.166 13 L CA -0.353 54.513 54.840 0.042 0.000 0.964 13 L CB 0.336 42.451 42.059 0.093 0.000 1.294 13 L HN 0.497 nan 8.230 nan 0.000 0.449 14 D N 1.709 122.112 120.400 0.004 0.000 2.197 14 D HA 0.016 4.613 4.640 -0.072 0.000 0.212 14 D C 1.525 177.814 176.300 -0.018 0.000 0.963 14 D CA 1.322 55.324 54.000 0.002 0.000 0.864 14 D CB 0.692 41.492 40.800 0.001 0.000 1.009 14 D HN 0.600 nan 8.370 nan 0.000 0.479 15 A N -0.192 122.598 122.820 -0.050 0.000 1.971 15 A HA 0.337 4.614 4.320 -0.072 0.000 0.200 15 A C 0.580 178.059 177.584 -0.176 0.000 1.658 15 A CA -0.038 51.954 52.037 -0.075 0.000 0.962 15 A CB 0.634 19.601 19.000 -0.054 0.000 1.053 15 A HN 0.154 nan 8.150 nan 0.000 0.533 16 I N 1.024 121.446 120.570 -0.247 0.000 6.847 16 I HA -0.235 3.892 4.170 -0.072 0.000 0.126 16 I C 0.636 176.462 176.117 -0.485 0.000 1.831 16 I CA 0.564 61.564 61.300 -0.500 0.000 2.038 16 I CB -1.761 35.661 38.000 -0.964 0.000 3.553 16 I HN 0.634 nan 8.210 nan 0.000 0.169 17 T N -1.795 112.604 114.554 -0.259 0.000 3.151 17 T HA 0.066 4.373 4.350 -0.072 0.000 0.257 17 T C 0.632 175.285 174.700 -0.079 0.000 0.872 17 T CA 0.595 62.615 62.100 -0.133 0.000 0.873 17 T CB 0.571 69.404 68.868 -0.058 0.000 1.272 17 T HN 0.505 nan 8.240 nan 0.000 0.543 18 T N 1.131 115.636 114.554 -0.081 0.000 2.766 18 T HA 0.210 4.517 4.350 -0.072 0.000 0.295 18 T C 1.352 176.030 174.700 -0.038 0.000 1.024 18 T CA -0.137 61.936 62.100 -0.045 0.000 1.018 18 T CB 0.714 69.558 68.868 -0.039 0.000 1.002 18 T HN 0.174 nan 8.240 nan 0.000 0.532 19 E N 1.219 121.410 120.200 -0.015 0.000 2.038 19 E HA -0.089 4.218 4.350 -0.072 0.000 0.195 19 E C 0.568 177.163 176.600 -0.008 0.000 1.000 19 E CA 1.505 57.903 56.400 -0.002 0.000 0.803 19 E CB -0.506 29.196 29.700 0.004 0.000 0.750 19 E HN 0.737 nan 8.360 nan 0.000 0.448 20 D N -0.608 119.784 120.400 -0.014 0.000 2.314 20 D HA 0.047 4.644 4.640 -0.072 0.000 0.252 20 D C 1.092 177.374 176.300 -0.030 0.000 1.295 20 D CA 0.488 54.479 54.000 -0.014 0.000 0.995 20 D CB 0.316 41.107 40.800 -0.015 0.000 1.125 20 D HN 0.080 nan 8.370 nan 0.000 0.537 21 E N -1.404 118.784 120.200 -0.021 0.000 4.724 21 E HA -0.366 3.941 4.350 -0.072 0.000 0.169 21 E C 1.394 177.987 176.600 -0.011 0.000 1.223 21 E CA 1.858 58.246 56.400 -0.020 0.000 2.386 21 E CB -0.686 28.963 29.700 -0.085 0.000 1.790 21 E HN 0.334 nan 8.360 nan 0.000 0.449 22 K N 0.286 120.634 120.400 -0.086 0.000 2.167 22 K HA -0.041 4.236 4.320 -0.072 0.000 0.203 22 K C 2.254 178.902 176.600 0.080 0.000 1.052 22 K CA 1.285 57.519 56.287 -0.089 0.000 0.956 22 K CB -0.029 32.439 32.500 -0.054 0.000 0.735 22 K HN 0.328 nan 8.250 nan 0.000 0.451 23 S N 0.654 116.385 115.700 0.052 0.000 2.382 23 S HA -0.121 4.306 4.470 -0.072 0.000 0.228 23 S C 2.100 176.736 174.600 0.059 0.000 1.027 23 S CA 1.145 59.381 58.200 0.059 0.000 0.991 23 S CB -0.699 62.517 63.200 0.027 0.000 0.823 23 S HN -0.012 nan 8.310 nan 0.000 0.469 24 V N 0.701 120.628 119.914 0.023 0.000 2.332 24 V HA -0.115 3.962 4.120 -0.072 0.000 0.248 24 V C 1.502 177.518 176.094 -0.129 0.000 1.055 24 V CA 1.604 63.836 62.300 -0.115 0.000 1.038 24 V CB -0.970 30.694 31.823 -0.265 0.000 0.651 24 V HN 0.576 nan 8.190 nan 0.000 0.450 25 F N -0.095 119.915 119.950 0.099 0.000 2.798 25 F HA 0.524 5.007 4.527 -0.074 0.000 0.291 25 F C 1.565 177.407 175.800 0.070 0.000 1.174 25 F CA 0.231 58.285 58.000 0.089 0.000 1.392 25 F CB -0.781 38.280 39.000 0.101 0.000 0.966 25 F HN 0.002 nan 8.300 nan 0.000 0.509 26 A N 0.039 122.981 122.820 0.203 0.000 1.841 26 A HA -0.102 4.175 4.320 -0.072 0.000 0.214 26 A C 2.258 179.908 177.584 0.111 0.000 1.195 26 A CA 1.755 53.884 52.037 0.153 0.000 0.611 26 A CB -0.976 18.093 19.000 0.115 0.000 0.835 26 A HN 0.185 nan 8.150 nan 0.000 0.443 27 V N 0.355 120.359 119.914 0.150 0.000 2.636 27 V HA -0.253 3.824 4.120 -0.072 0.000 0.258 27 V C 2.386 178.507 176.094 0.044 0.000 1.092 27 V CA 1.729 64.129 62.300 0.166 0.000 1.110 27 V CB -0.962 31.077 31.823 0.361 0.000 0.685 27 V HN 0.536 nan 8.190 nan 0.000 0.481 28 L N -0.709 120.407 121.223 -0.178 0.000 2.102 28 L HA 0.039 4.336 4.340 -0.072 0.000 0.202 28 L C 2.235 179.044 176.870 -0.103 0.000 1.076 28 L CA 1.756 56.401 54.840 -0.325 0.000 0.761 28 L CB -0.688 41.027 42.059 -0.574 0.000 0.921 28 L HN 0.262 nan 8.230 nan 0.000 0.444 29 L N 0.057 121.273 121.223 -0.012 0.000 2.017 29 L HA -0.252 4.045 4.340 -0.072 0.000 0.208 29 L C 2.628 179.498 176.870 -0.001 0.000 1.073 29 L CA 1.858 56.698 54.840 -0.001 0.000 0.745 29 L CB -0.420 41.687 42.059 0.080 0.000 0.894 29 L HN 0.408 nan 8.230 nan 0.000 0.432 30 E N -0.651 119.564 120.200 0.024 0.000 2.028 30 E HA -0.180 4.127 4.350 -0.072 0.000 0.191 30 E C 0.856 177.467 176.600 0.018 0.000 0.988 30 E CA 0.803 57.218 56.400 0.025 0.000 0.799 30 E CB -0.245 29.479 29.700 0.039 0.000 0.755 30 E HN 0.215 nan 8.360 nan 0.000 0.447 31 D N 0.829 121.243 120.400 0.024 0.000 2.339 31 D HA 0.011 4.608 4.640 -0.072 0.000 0.241 31 D C -0.363 175.946 176.300 0.015 0.000 1.183 31 D CA -0.086 53.930 54.000 0.028 0.000 0.859 31 D CB 1.009 41.839 40.800 0.050 0.000 1.067 31 D HN 0.108 nan 8.370 nan 0.000 0.484 32 D N 1.513 121.919 120.400 0.010 0.000 2.354 32 D HA -0.091 4.506 4.640 -0.072 0.000 0.209 32 D C 0.695 177.003 176.300 0.013 0.000 1.015 32 D CA 0.291 54.293 54.000 0.002 0.000 0.867 32 D CB 0.497 41.294 40.800 -0.005 0.000 0.933 32 D HN 0.201 nan 8.370 nan 0.000 0.520 33 S N 1.150 116.863 115.700 0.022 0.000 2.849 33 S HA 0.170 4.597 4.470 -0.072 0.000 0.244 33 S C -0.005 174.618 174.600 0.039 0.000 1.297 33 S CA -0.380 57.836 58.200 0.027 0.000 1.241 33 S CB -0.446 62.770 63.200 0.026 0.000 0.958 33 S HN -0.175 nan 8.310 nan 0.000 0.489 34 V N 2.591 122.532 119.914 0.045 0.000 2.567 34 V HA 0.345 4.422 4.120 -0.072 0.000 0.289 34 V C 0.815 176.944 176.094 0.058 0.000 1.049 34 V CA -0.161 62.179 62.300 0.066 0.000 0.969 34 V CB 1.734 33.611 31.823 0.090 0.000 0.995 34 V HN 0.537 nan 8.190 nan 0.000 0.471 35 K N 2.197 122.633 120.400 0.061 0.000 2.350 35 K HA 0.248 4.525 4.320 -0.072 0.000 0.196 35 K C 0.425 177.051 176.600 0.044 0.000 1.084 35 K CA 0.219 56.532 56.287 0.043 0.000 0.967 35 K CB 0.759 33.285 32.500 0.042 0.000 0.950 35 K HN 0.673 nan 8.250 nan 0.000 0.512 36 E N 1.233 121.478 120.200 0.076 0.000 2.246 36 E HA 0.351 4.658 4.350 -0.072 0.000 0.266 36 E C -1.434 175.255 176.600 0.148 0.000 0.880 36 E CA -0.384 56.066 56.400 0.084 0.000 0.762 36 E CB 1.425 31.162 29.700 0.063 0.000 1.180 36 E HN 0.007 nan 8.360 nan 0.000 0.416 37 I N 4.126 124.807 120.570 0.185 0.000 2.406 37 I HA 0.360 4.487 4.170 -0.072 0.000 0.290 37 I C -0.835 175.454 176.117 0.287 0.000 0.999 37 I CA -1.027 60.462 61.300 0.316 0.000 1.124 37 I CB 1.952 40.192 38.000 0.401 0.000 1.289 37 I HN 0.265 nan 8.210 nan 0.000 0.441 38 V N 7.414 127.454 119.914 0.210 0.000 2.444 38 V HA 0.334 4.411 4.120 -0.072 0.000 0.294 38 V C 0.382 176.525 176.094 0.082 0.000 1.022 38 V CA -0.249 62.125 62.300 0.124 0.000 0.850 38 V CB 1.952 33.778 31.823 0.005 0.000 0.992 38 V HN 0.651 nan 8.190 nan 0.000 0.426 39 L N 2.101 123.374 121.223 0.082 0.000 2.817 39 L HA 0.248 4.545 4.340 -0.072 0.000 0.248 39 L C 1.218 178.049 176.870 -0.065 0.000 1.133 39 L CA 0.142 54.975 54.840 -0.012 0.000 0.935 39 L CB 0.632 42.594 42.059 -0.161 0.000 1.266 39 L HN 0.601 nan 8.230 nan 0.000 0.535 40 S N 0.847 116.521 115.700 -0.042 0.000 2.558 40 S HA 0.163 4.590 4.470 -0.072 0.000 0.297 40 S C 1.289 175.847 174.600 -0.069 0.000 1.283 40 S CA 0.978 59.143 58.200 -0.058 0.000 1.044 40 S CB 0.232 63.410 63.200 -0.037 0.000 0.789 40 S HN 0.640 nan 8.310 nan 0.000 0.500 41 G N 2.206 110.966 108.800 -0.068 0.000 2.160 41 G HA2 -0.205 3.712 3.960 -0.072 0.000 0.244 41 G HA3 -0.205 3.712 3.960 -0.072 0.000 0.244 41 G C -0.267 174.599 174.900 -0.056 0.000 1.022 41 G CA -0.111 44.954 45.100 -0.058 0.000 0.741 41 G HN 0.677 nan 8.290 nan 0.000 0.508 42 N N -0.902 117.759 118.700 -0.065 0.000 2.732 42 N HA 0.576 5.273 4.740 -0.072 0.000 0.259 42 N C -0.840 174.640 175.510 -0.049 0.000 1.402 42 N CA -0.093 52.930 53.050 -0.045 0.000 0.829 42 N CB 1.569 40.039 38.487 -0.029 0.000 1.495 42 N HN 0.206 nan 8.380 nan 0.000 0.511 43 T N -0.119 114.431 114.554 -0.007 0.000 2.821 43 T HA 0.538 4.845 4.350 -0.072 0.000 0.307 43 T C 0.413 175.145 174.700 0.053 0.000 1.034 43 T CA -0.463 61.657 62.100 0.033 0.000 0.953 43 T CB 0.086 68.989 68.868 0.059 0.000 0.968 43 T HN 0.297 nan 8.240 nan 0.000 0.462 44 I N 3.076 123.681 120.570 0.058 0.000 2.315 44 I HA 0.450 4.577 4.170 -0.072 0.000 0.291 44 I C 1.230 177.471 176.117 0.208 0.000 1.006 44 I CA -0.562 60.788 61.300 0.084 0.000 1.265 44 I CB 0.991 38.977 38.000 -0.024 0.000 1.387 44 I HN 0.768 nan 8.210 nan 0.000 0.475 45 G N 3.168 112.040 108.800 0.119 0.000 2.580 45 G HA2 0.265 4.182 3.960 -0.072 0.000 0.278 45 G HA3 0.265 4.182 3.960 -0.072 0.000 0.278 45 G C 1.027 175.986 174.900 0.098 0.000 1.212 45 G CA -0.077 45.086 45.100 0.104 0.000 0.939 45 G HN 0.672 nan 8.290 nan 0.000 0.513 46 T N -0.918 113.675 114.554 0.064 0.000 2.746 46 T HA -0.102 4.205 4.350 -0.072 0.000 0.267 46 T C 1.850 176.580 174.700 0.050 0.000 1.039 46 T CA 1.470 63.603 62.100 0.054 0.000 1.142 46 T CB -0.161 68.721 68.868 0.024 0.000 0.866 46 T HN 0.388 nan 8.240 nan 0.000 0.444 47 E N 2.004 122.226 120.200 0.037 0.000 2.049 47 E HA -0.077 4.230 4.350 -0.072 0.000 0.198 47 E C 2.632 179.261 176.600 0.047 0.000 1.007 47 E CA 1.623 58.045 56.400 0.037 0.000 0.809 47 E CB -0.948 28.763 29.700 0.019 0.000 0.749 47 E HN 0.646 nan 8.360 nan 0.000 0.450 48 A N 1.050 123.881 122.820 0.018 0.000 1.969 48 A HA -0.044 4.233 4.320 -0.072 0.000 0.218 48 A C 2.374 179.977 177.584 0.032 0.000 1.169 48 A CA 1.943 53.969 52.037 -0.018 0.000 0.635 48 A CB -0.499 18.458 19.000 -0.071 0.000 0.810 48 A HN 0.261 nan 8.150 nan 0.000 0.445 49 A N -0.044 122.808 122.820 0.054 0.000 1.933 49 A HA -0.165 4.112 4.320 -0.072 0.000 0.218 49 A C 2.207 179.831 177.584 0.067 0.000 1.175 49 A CA 1.774 53.850 52.037 0.065 0.000 0.628 49 A CB -0.478 18.590 19.000 0.113 0.000 0.814 49 A HN 0.582 nan 8.150 nan 0.000 0.444 50 R N -1.721 118.824 120.500 0.074 0.000 2.070 50 R HA -0.220 4.077 4.340 -0.072 0.000 0.233 50 R C 2.036 178.379 176.300 0.073 0.000 1.137 50 R CA 2.007 58.145 56.100 0.063 0.000 0.945 50 R CB -0.554 29.784 30.300 0.062 0.000 0.845 50 R HN 0.682 nan 8.270 nan 0.000 0.430 51 W N 0.806 122.049 121.300 -0.095 0.000 2.350 51 W HA -0.137 4.479 4.660 -0.074 0.000 0.289 51 W C 1.356 177.772 176.519 -0.172 0.000 1.215 51 W CA 1.208 58.475 57.345 -0.129 0.000 1.236 51 W CB 0.045 29.409 29.460 -0.162 0.000 1.130 51 W HN 0.124 nan 8.180 nan 0.000 0.541 52 L N -0.315 121.004 121.223 0.159 0.000 2.341 52 L HA -0.095 4.202 4.340 -0.072 0.000 0.214 52 L C 2.463 179.293 176.870 -0.066 0.000 1.115 52 L CA 0.734 55.582 54.840 0.012 0.000 0.820 52 L CB -0.685 41.370 42.059 -0.007 0.000 0.944 52 L HN -0.145 nan 8.230 nan 0.000 0.452 53 S N -0.003 115.673 115.700 -0.040 0.000 2.357 53 S HA -0.155 4.272 4.470 -0.072 0.000 0.221 53 S C 1.778 176.327 174.600 -0.085 0.000 1.031 53 S CA 1.160 59.347 58.200 -0.020 0.000 0.982 53 S CB -0.038 63.166 63.200 0.007 0.000 0.853 53 S HN 0.437 nan 8.310 nan 0.000 0.458 54 E N 1.410 121.514 120.200 -0.160 0.000 2.085 54 E HA -0.104 4.203 4.350 -0.072 0.000 0.194 54 E C 1.209 177.651 176.600 -0.264 0.000 0.994 54 E CA 0.866 57.140 56.400 -0.210 0.000 0.801 54 E CB -0.167 29.366 29.700 -0.278 0.000 0.743 54 E HN 0.303 nan 8.360 nan 0.000 0.453 55 N N 0.163 118.623 118.700 -0.399 0.000 2.449 55 N HA 0.051 4.748 4.740 -0.072 0.000 0.191 55 N C 1.151 176.544 175.510 -0.196 0.000 1.161 55 N CA 0.467 53.284 53.050 -0.388 0.000 0.863 55 N CB 0.452 38.529 38.487 -0.683 0.000 0.980 55 N HN 0.245 nan 8.380 nan 0.000 0.458 56 I N -0.518 119.987 120.570 -0.108 0.000 3.883 56 I HA 0.063 4.190 4.170 -0.072 0.000 0.305 56 I C 2.051 178.167 176.117 -0.002 0.000 1.247 56 I CA 0.101 61.393 61.300 -0.015 0.000 1.350 56 I CB 0.083 38.125 38.000 0.070 0.000 1.194 56 I HN -0.077 nan 8.210 nan 0.000 0.441 57 A N 1.335 124.145 122.820 -0.017 0.000 1.940 57 A HA -0.243 4.034 4.320 -0.072 0.000 0.219 57 A C 2.449 180.026 177.584 -0.012 0.000 1.176 57 A CA 2.365 54.401 52.037 -0.001 0.000 0.631 57 A CB -0.804 18.189 19.000 -0.011 0.000 0.814 57 A HN 0.522 nan 8.150 nan 0.000 0.446 58 S N -0.021 115.656 115.700 -0.040 0.000 2.400 58 S HA -0.100 4.327 4.470 -0.072 0.000 0.232 58 S C 0.852 175.439 174.600 -0.020 0.000 1.025 58 S CA 0.925 59.101 58.200 -0.039 0.000 0.993 58 S CB -0.324 62.836 63.200 -0.066 0.000 0.808 58 S HN 0.416 nan 8.310 nan 0.000 0.478 59 K N 2.219 122.611 120.400 -0.013 0.000 2.083 59 K HA 0.226 4.503 4.320 -0.072 0.000 0.246 59 K C 0.319 176.929 176.600 0.016 0.000 1.160 59 K CA -0.082 56.207 56.287 0.005 0.000 1.060 59 K CB 0.300 32.810 32.500 0.016 0.000 1.417 59 K HN 0.263 nan 8.250 nan 0.000 0.329 60 K N 0.638 121.045 120.400 0.011 0.000 2.439 60 K HA -0.057 4.220 4.320 -0.072 0.000 0.197 60 K C 0.400 177.009 176.600 0.015 0.000 1.041 60 K CA 0.660 56.955 56.287 0.014 0.000 0.970 60 K CB 0.377 32.881 32.500 0.007 0.000 0.773 60 K HN 0.351 nan 8.250 nan 0.000 0.479 61 D N 0.667 121.076 120.400 0.016 0.000 2.340 61 D HA 0.001 4.598 4.640 -0.072 0.000 0.217 61 D C 0.186 176.493 176.300 0.012 0.000 1.081 61 D CA -0.205 53.805 54.000 0.016 0.000 0.842 61 D CB 0.105 40.917 40.800 0.020 0.000 0.934 61 D HN 0.005 nan 8.370 nan 0.000 0.511 62 L N 1.335 122.567 121.223 0.015 0.000 2.525 62 L HA -0.062 4.235 4.340 -0.072 0.000 0.278 62 L C 1.129 177.974 176.870 -0.042 0.000 1.218 62 L CA 1.026 55.871 54.840 0.008 0.000 0.878 62 L CB 0.514 42.589 42.059 0.026 0.000 1.127 62 L HN -0.083 nan 8.230 nan 0.000 0.492 63 E N 4.092 124.237 120.200 -0.092 0.000 2.414 63 E HA 0.307 4.614 4.350 -0.072 0.000 0.208 63 E C -0.489 175.918 176.600 -0.321 0.000 0.820 63 E CA 0.079 56.305 56.400 -0.290 0.000 1.143 63 E CB 0.715 30.267 29.700 -0.247 0.000 1.150 63 E HN 0.510 nan 8.360 nan 0.000 0.540 64 I N 0.887 121.394 120.570 -0.106 0.000 2.533 64 I HA 0.444 4.571 4.170 -0.072 0.000 0.290 64 I C -1.114 174.983 176.117 -0.033 0.000 1.056 64 I CA -0.933 60.347 61.300 -0.035 0.000 1.057 64 I CB 2.198 40.217 38.000 0.032 0.000 1.240 64 I HN -0.109 nan 8.210 nan 0.000 0.423 65 A N 4.801 127.561 122.820 -0.100 0.000 2.360 65 A HA 0.496 4.773 4.320 -0.072 0.000 0.309 65 A C -0.536 176.952 177.584 -0.159 0.000 1.311 65 A CA -0.444 51.446 52.037 -0.245 0.000 0.805 65 A CB 0.618 19.216 19.000 -0.670 0.000 1.144 65 A HN 0.586 nan 8.150 nan 0.000 0.486 66 E N 2.868 123.125 120.200 0.096 0.000 1.936 66 E HA 0.281 4.588 4.350 -0.072 0.000 0.267 66 E C -0.704 176.147 176.600 0.418 0.000 1.076 66 E CA -0.023 56.464 56.400 0.146 0.000 0.870 66 E CB 0.012 29.761 29.700 0.081 0.000 1.093 66 E HN 0.705 nan 8.360 nan 0.000 0.411 67 F N 0.653 120.596 119.950 -0.011 0.000 2.639 67 F HA 0.126 4.610 4.527 -0.072 0.000 0.302 67 F C 0.947 176.711 175.800 -0.059 0.000 1.097 67 F CA -0.588 57.389 58.000 -0.038 0.000 1.294 67 F CB 0.842 39.826 39.000 -0.027 0.000 1.027 67 F HN 0.046 nan 8.300 nan 0.000 0.550 68 S N 0.762 116.544 115.700 0.136 0.000 2.568 68 S HA -0.053 4.374 4.470 -0.072 0.000 0.282 68 S C -0.024 174.563 174.600 -0.021 0.000 1.338 68 S CA -0.075 58.156 58.200 0.051 0.000 1.045 68 S CB 0.377 63.599 63.200 0.036 0.000 0.873 68 S HN 0.509 nan 8.310 nan 0.000 0.516 69 D N 0.759 121.128 120.400 -0.052 0.000 3.400 69 D HA -0.188 4.409 4.640 -0.072 0.000 0.226 69 D C 0.166 176.381 176.300 -0.142 0.000 1.152 69 D CA 1.163 55.116 54.000 -0.077 0.000 1.008 69 D CB -1.194 39.577 40.800 -0.047 0.000 0.866 69 D HN 0.624 nan 8.370 nan 0.000 0.402 70 I N -1.180 119.232 120.570 -0.264 0.000 4.620 70 I HA 0.309 4.436 4.170 -0.072 0.000 0.347 70 I C 0.283 176.094 176.117 -0.510 0.000 1.302 70 I CA -0.616 60.418 61.300 -0.442 0.000 1.277 70 I CB -0.141 37.438 38.000 -0.701 0.000 1.566 70 I HN 0.136 nan 8.210 nan 0.000 0.547 71 F N 2.116 122.061 119.950 -0.008 0.000 2.746 71 F HA 0.179 4.661 4.527 -0.075 0.000 0.320 71 F C 1.133 176.930 175.800 -0.004 0.000 1.097 71 F CA -0.285 57.718 58.000 0.005 0.000 1.195 71 F CB 0.782 39.801 39.000 0.032 0.000 1.056 71 F HN -0.041 nan 8.300 nan 0.000 0.562 72 T N -0.280 114.350 114.554 0.127 0.000 2.542 72 T HA 0.237 4.544 4.350 -0.072 0.000 0.246 72 T C 1.220 175.965 174.700 0.074 0.000 1.052 72 T CA 0.940 63.084 62.100 0.074 0.000 1.251 72 T CB 0.097 68.982 68.868 0.028 0.000 1.031 72 T HN 0.697 nan 8.240 nan 0.000 0.498 73 G N 2.954 111.795 108.800 0.068 0.000 2.255 73 G HA2 -0.179 3.738 3.960 -0.072 0.000 0.196 73 G HA3 -0.179 3.738 3.960 -0.072 0.000 0.196 73 G C 0.205 175.137 174.900 0.052 0.000 0.998 73 G CA -0.685 44.446 45.100 0.051 0.000 0.656 73 G HN 0.815 nan 8.290 nan 0.000 0.490 74 R N 1.197 121.742 120.500 0.075 0.000 2.390 74 R HA 0.558 4.855 4.340 -0.072 0.000 0.291 74 R C 0.915 177.217 176.300 0.003 0.000 1.070 74 R CA 0.223 56.348 56.100 0.041 0.000 1.014 74 R CB 1.270 31.597 30.300 0.045 0.000 1.007 74 R HN 0.700 nan 8.270 nan 0.000 0.466 75 V N 0.048 119.956 119.914 -0.009 0.000 3.295 75 V HA 0.196 4.273 4.120 -0.072 0.000 0.308 75 V C 1.666 177.740 176.094 -0.033 0.000 1.068 75 V CA -0.715 61.577 62.300 -0.014 0.000 1.062 75 V CB 0.758 32.577 31.823 -0.007 0.000 1.162 75 V HN 0.772 nan 8.190 nan 0.000 0.456 76 K N -0.350 120.037 120.400 -0.022 0.000 2.218 76 K HA -0.247 4.030 4.320 -0.072 0.000 0.205 76 K C 1.430 178.008 176.600 -0.037 0.000 1.046 76 K CA 2.140 58.411 56.287 -0.026 0.000 0.933 76 K CB -0.531 31.963 32.500 -0.011 0.000 0.728 76 K HN 0.783 nan 8.250 nan 0.000 0.454 77 D N 1.922 122.305 120.400 -0.029 0.000 2.221 77 D HA -0.210 4.387 4.640 -0.072 0.000 0.204 77 D C 1.637 177.914 176.300 -0.038 0.000 0.982 77 D CA 1.696 55.680 54.000 -0.027 0.000 0.857 77 D CB 0.177 40.967 40.800 -0.017 0.000 0.934 77 D HN 0.735 nan 8.370 nan 0.000 0.475 78 E N -1.251 118.915 120.200 -0.057 0.000 2.568 78 E HA 0.104 4.411 4.350 -0.072 0.000 0.220 78 E C 2.163 178.673 176.600 -0.150 0.000 0.869 78 E CA -0.237 56.120 56.400 -0.073 0.000 1.268 78 E CB -0.511 29.164 29.700 -0.042 0.000 1.252 78 E HN 0.222 nan 8.360 nan 0.000 0.606 79 I N 1.996 122.426 120.570 -0.232 0.000 2.142 79 I HA -0.117 4.010 4.170 -0.072 0.000 0.240 79 I C -0.589 175.324 176.117 -0.339 0.000 1.078 79 I CA 1.190 62.203 61.300 -0.478 0.000 1.343 79 I CB -0.989 36.729 38.000 -0.469 0.000 1.046 79 I HN 0.078 nan 8.210 nan 0.000 0.405 80 P HA -0.216 nan 4.420 nan 0.000 0.216 80 P C 1.497 178.733 177.300 -0.107 0.000 1.154 80 P CA 1.450 64.464 63.100 -0.144 0.000 0.865 80 P CB -0.004 31.639 31.700 -0.096 0.000 0.789 81 E N -0.576 119.574 120.200 -0.083 0.000 2.007 81 E HA -0.184 4.123 4.350 -0.072 0.000 0.194 81 E C 2.103 178.689 176.600 -0.022 0.000 0.999 81 E CA 1.702 58.076 56.400 -0.043 0.000 0.811 81 E CB -1.050 28.632 29.700 -0.030 0.000 0.762 81 E HN 0.024 nan 8.360 nan 0.000 0.450 82 A N 1.390 124.195 122.820 -0.026 0.000 1.884 82 A HA -0.235 4.042 4.320 -0.072 0.000 0.219 82 A C 2.329 179.991 177.584 0.130 0.000 1.197 82 A CA 2.005 54.081 52.037 0.065 0.000 0.637 82 A CB -0.946 18.124 19.000 0.117 0.000 0.827 82 A HN 0.324 nan 8.150 nan 0.000 0.450 83 L N -0.323 120.938 121.223 0.064 0.000 2.012 83 L HA -0.180 4.117 4.340 -0.072 0.000 0.210 83 L C 2.453 179.354 176.870 0.050 0.000 1.073 83 L CA 2.374 57.294 54.840 0.134 0.000 0.748 83 L CB -0.671 41.358 42.059 -0.050 0.000 0.891 83 L HN 0.417 nan 8.230 nan 0.000 0.431 84 R N -0.171 120.326 120.500 -0.004 0.000 2.094 84 R HA -0.187 4.110 4.340 -0.072 0.000 0.239 84 R C 2.281 178.601 176.300 0.035 0.000 1.137 84 R CA 2.372 58.473 56.100 0.001 0.000 0.943 84 R CB -0.799 29.495 30.300 -0.010 0.000 0.850 84 R HN 0.496 nan 8.270 nan 0.000 0.433 85 L N 0.742 121.993 121.223 0.046 0.000 1.990 85 L HA -0.260 4.037 4.340 -0.072 0.000 0.213 85 L C 2.712 179.628 176.870 0.077 0.000 1.072 85 L CA 1.481 56.354 54.840 0.055 0.000 0.755 85 L CB -0.729 41.362 42.059 0.053 0.000 0.889 85 L HN 0.231 nan 8.230 nan 0.000 0.432 86 L N -0.358 120.933 121.223 0.113 0.000 1.955 86 L HA -0.266 4.031 4.340 -0.072 0.000 0.213 86 L C 2.598 179.538 176.870 0.118 0.000 1.072 86 L CA 1.423 56.367 54.840 0.173 0.000 0.755 86 L CB -0.642 41.586 42.059 0.282 0.000 0.888 86 L HN 0.259 nan 8.230 nan 0.000 0.432 87 L N -0.541 120.697 121.223 0.026 0.000 2.189 87 L HA -0.277 4.020 4.340 -0.072 0.000 0.214 87 L C 2.678 179.597 176.870 0.082 0.000 1.097 87 L CA 1.092 55.850 54.840 -0.136 0.000 0.764 87 L CB -0.477 41.450 42.059 -0.219 0.000 0.900 87 L HN 0.437 nan 8.230 nan 0.000 0.436 88 Q N -0.268 119.588 119.800 0.092 0.000 2.079 88 Q HA -0.200 4.097 4.340 -0.072 0.000 0.200 88 Q C 2.338 178.409 176.000 0.119 0.000 0.974 88 Q CA 1.656 57.525 55.803 0.111 0.000 0.840 88 Q CB -0.013 28.767 28.738 0.069 0.000 0.898 88 Q HN 0.544 nan 8.270 nan 0.000 0.430 89 A N 0.743 123.622 122.820 0.099 0.000 1.841 89 A HA -0.163 4.114 4.320 -0.072 0.000 0.214 89 A C 2.042 179.702 177.584 0.128 0.000 1.195 89 A CA 1.213 53.305 52.037 0.092 0.000 0.611 89 A CB -0.983 18.063 19.000 0.076 0.000 0.835 89 A HN 0.441 nan 8.150 nan 0.000 0.443 90 L N -0.585 120.716 121.223 0.130 0.000 2.085 90 L HA -0.289 4.008 4.340 -0.072 0.000 0.218 90 L C 2.595 179.662 176.870 0.330 0.000 1.080 90 L CA 1.568 56.501 54.840 0.155 0.000 0.776 90 L CB -0.733 41.330 42.059 0.006 0.000 0.891 90 L HN 0.422 nan 8.230 nan 0.000 0.437 91 L N -0.147 121.323 121.223 0.411 0.000 2.197 91 L HA -0.244 4.053 4.340 -0.072 0.000 0.215 91 L C 1.719 178.727 176.870 0.231 0.000 1.095 91 L CA 1.424 56.503 54.840 0.398 0.000 0.764 91 L CB -0.207 42.017 42.059 0.275 0.000 0.897 91 L HN 0.293 nan 8.230 nan 0.000 0.436 92 K N -1.004 119.495 120.400 0.165 0.000 2.708 92 K HA 0.154 4.431 4.320 -0.072 0.000 0.219 92 K C -0.428 176.221 176.600 0.081 0.000 1.068 92 K CA -0.347 55.994 56.287 0.089 0.000 1.212 92 K CB -0.008 32.528 32.500 0.060 0.000 0.978 92 K HN 0.191 nan 8.250 nan 0.000 0.475 93 C N 1.312 120.689 119.300 0.128 0.000 2.362 93 C HA 0.232 4.649 4.460 -0.072 0.000 0.309 93 C C -1.432 173.597 174.990 0.064 0.000 1.110 93 C CA -1.678 57.402 59.018 0.104 0.000 1.485 93 C CB 0.810 28.634 27.740 0.138 0.000 1.949 93 C HN 0.320 nan 8.230 nan 0.000 0.419 94 P HA -0.170 nan 4.420 nan 0.000 0.217 94 P C 1.042 178.324 177.300 -0.030 0.000 1.148 94 P CA 1.555 64.633 63.100 -0.037 0.000 0.834 94 P CB 0.152 31.839 31.700 -0.021 0.000 0.783 95 K N -1.607 118.794 120.400 0.002 0.000 2.358 95 K HA 0.139 4.416 4.320 -0.072 0.000 0.197 95 K C 0.219 176.807 176.600 -0.019 0.000 1.025 95 K CA -0.441 55.850 56.287 0.005 0.000 1.104 95 K CB -0.007 32.496 32.500 0.005 0.000 0.855 95 K HN 0.051 nan 8.250 nan 0.000 0.531 96 L N 2.784 124.036 121.223 0.047 0.000 2.600 96 L HA -0.014 4.283 4.340 -0.072 0.000 0.278 96 L C 0.839 177.816 176.870 0.178 0.000 1.139 96 L CA 0.489 55.369 54.840 0.067 0.000 0.933 96 L CB -0.064 42.130 42.059 0.226 0.000 1.266 96 L HN 0.234 nan 8.230 nan 0.000 0.471 97 H N 0.127 119.305 119.070 0.180 0.000 2.582 97 H HA 0.323 4.834 4.556 -0.074 0.000 0.269 97 H C 0.087 175.524 175.328 0.182 0.000 0.962 97 H CA -0.036 56.107 56.048 0.158 0.000 1.230 97 H CB -0.066 29.767 29.762 0.118 0.000 1.445 97 H HN 0.415 nan 8.280 nan 0.000 0.528 98 T N 1.793 116.645 114.554 0.496 0.000 2.840 98 T HA 0.515 4.822 4.350 -0.072 0.000 0.287 98 T C -1.379 173.442 174.700 0.203 0.000 0.991 98 T CA -0.614 61.759 62.100 0.455 0.000 0.964 98 T CB 1.842 71.045 68.868 0.558 0.000 0.954 98 T HN 0.205 nan 8.240 nan 0.000 0.438 99 V N 5.562 125.593 119.914 0.195 0.000 2.638 99 V HA 0.683 4.760 4.120 -0.072 0.000 0.306 99 V C -1.287 174.887 176.094 0.133 0.000 1.052 99 V CA -0.851 61.476 62.300 0.045 0.000 0.885 99 V CB 1.633 33.447 31.823 -0.014 0.000 0.999 99 V HN 0.813 nan 8.190 nan 0.000 0.424 100 R N 6.142 126.676 120.500 0.056 0.000 2.439 100 R HA 0.549 4.846 4.340 -0.072 0.000 0.310 100 R C -0.515 175.875 176.300 0.151 0.000 0.955 100 R CA -0.515 55.678 56.100 0.154 0.000 0.853 100 R CB 1.862 32.196 30.300 0.057 0.000 1.171 100 R HN 0.737 nan 8.270 nan 0.000 0.449 101 L N 1.255 122.608 121.223 0.216 0.000 3.014 101 L HA 0.212 4.509 4.340 -0.072 0.000 0.263 101 L C 0.036 177.020 176.870 0.190 0.000 1.207 101 L CA -0.027 54.972 54.840 0.265 0.000 1.017 101 L CB 1.023 43.313 42.059 0.385 0.000 1.360 101 L HN 0.493 nan 8.230 nan 0.000 0.560 102 S N 0.169 115.967 115.700 0.165 0.000 2.580 102 S HA 0.001 4.428 4.470 -0.072 0.000 0.266 102 S C 0.436 175.044 174.600 0.013 0.000 1.354 102 S CA -0.144 58.126 58.200 0.116 0.000 1.008 102 S CB 0.298 63.620 63.200 0.202 0.000 0.898 102 S HN 0.395 nan 8.310 nan 0.000 0.555 103 D N 1.019 121.410 120.400 -0.015 0.000 2.800 103 D HA -0.141 4.456 4.640 -0.072 0.000 0.232 103 D C -0.834 175.391 176.300 -0.125 0.000 1.137 103 D CA 0.740 54.710 54.000 -0.050 0.000 0.718 103 D CB -1.233 39.564 40.800 -0.006 0.000 1.084 103 D HN 0.455 nan 8.370 nan 0.000 0.432 104 N N -0.194 118.332 118.700 -0.290 0.000 2.310 104 N HA 0.453 5.150 4.740 -0.072 0.000 0.292 104 N C -0.401 174.761 175.510 -0.582 0.000 1.049 104 N CA -0.421 52.386 53.050 -0.405 0.000 0.849 104 N CB 1.777 39.935 38.487 -0.548 0.000 1.532 104 N HN 0.088 nan 8.380 nan 0.000 0.479 105 A N 2.412 125.094 122.820 -0.231 0.000 2.473 105 A HA 0.295 4.572 4.320 -0.072 0.000 0.282 105 A C -0.155 177.485 177.584 0.094 0.000 1.163 105 A CA 0.425 52.412 52.037 -0.083 0.000 0.827 105 A CB -0.634 18.369 19.000 0.005 0.000 1.098 105 A HN 0.565 nan 8.150 nan 0.000 0.515 106 F N 2.165 122.142 119.950 0.045 0.000 2.444 106 F HA 0.460 4.941 4.527 -0.077 0.000 0.263 106 F C 1.809 177.621 175.800 0.021 0.000 0.912 106 F CA 0.122 58.141 58.000 0.032 0.000 1.122 106 F CB -1.173 37.864 39.000 0.061 0.000 1.246 106 F HN 0.869 nan 8.300 nan 0.000 0.752 107 G N 1.798 110.756 108.800 0.262 0.000 2.726 107 G HA2 -0.254 3.663 3.960 -0.072 0.000 0.261 107 G HA3 -0.254 3.663 3.960 -0.072 0.000 0.261 107 G C -1.991 172.972 174.900 0.105 0.000 1.352 107 G CA -0.151 45.034 45.100 0.142 0.000 0.906 107 G HN 0.189 nan 8.290 nan 0.000 0.566 108 P HA -0.150 nan 4.420 nan 0.000 0.216 108 P C 2.107 179.421 177.300 0.024 0.000 1.157 108 P CA 2.930 66.055 63.100 0.041 0.000 0.880 108 P CB -0.208 31.512 31.700 0.033 0.000 0.791 109 T N -2.504 112.067 114.554 0.028 0.000 3.093 109 T HA -0.071 4.236 4.350 -0.072 0.000 0.270 109 T C 0.953 175.648 174.700 -0.008 0.000 1.170 109 T CA 1.226 63.333 62.100 0.012 0.000 1.072 109 T CB -0.870 68.008 68.868 0.017 0.000 0.863 109 T HN 0.113 nan 8.240 nan 0.000 0.562 110 A N 0.208 123.018 122.820 -0.016 0.000 2.515 110 A HA 0.309 4.586 4.320 -0.072 0.000 0.253 110 A C 1.464 178.953 177.584 -0.158 0.000 0.863 110 A CA 0.182 52.160 52.037 -0.099 0.000 1.124 110 A CB -0.004 18.930 19.000 -0.109 0.000 1.214 110 A HN 0.634 nan 8.150 nan 0.000 0.470 111 Q N -0.250 119.506 119.800 -0.074 0.000 2.378 111 Q HA -0.093 4.204 4.340 -0.072 0.000 0.205 111 Q C 0.849 176.810 176.000 -0.065 0.000 0.954 111 Q CA 1.079 56.846 55.803 -0.060 0.000 0.901 111 Q CB -0.114 28.619 28.738 -0.008 0.000 0.981 111 Q HN 0.396 nan 8.270 nan 0.000 0.483 112 E N 1.814 121.975 120.200 -0.064 0.000 2.021 112 E HA -0.130 4.177 4.350 -0.072 0.000 0.200 112 E C -0.430 176.146 176.600 -0.040 0.000 1.015 112 E CA 1.501 57.875 56.400 -0.044 0.000 0.824 112 E CB -1.606 28.070 29.700 -0.039 0.000 0.762 112 E HN 0.394 nan 8.360 nan 0.000 0.454 113 P HA -0.130 nan 4.420 nan 0.000 0.215 113 P C 1.530 178.824 177.300 -0.010 0.000 1.153 113 P CA 0.876 63.948 63.100 -0.047 0.000 0.853 113 P CB 0.021 31.656 31.700 -0.108 0.000 0.788 114 L N -0.850 120.327 121.223 -0.077 0.000 1.970 114 L HA -0.176 4.121 4.340 -0.072 0.000 0.212 114 L C 2.438 179.355 176.870 0.078 0.000 1.071 114 L CA 1.758 56.599 54.840 0.001 0.000 0.751 114 L CB -1.707 40.324 42.059 -0.046 0.000 0.889 114 L HN -0.034 nan 8.230 nan 0.000 0.432 115 I N -0.741 119.846 120.570 0.028 0.000 2.194 115 I HA -0.322 3.805 4.170 -0.072 0.000 0.246 115 I C 2.212 178.352 176.117 0.038 0.000 1.093 115 I CA 1.354 62.667 61.300 0.022 0.000 1.355 115 I CB -0.372 37.626 38.000 -0.002 0.000 1.046 115 I HN 0.332 nan 8.210 nan 0.000 0.413 116 D N 0.937 121.370 120.400 0.055 0.000 2.098 116 D HA -0.247 4.350 4.640 -0.072 0.000 0.207 116 D C 2.018 178.382 176.300 0.107 0.000 0.979 116 D CA 1.350 55.389 54.000 0.066 0.000 0.878 116 D CB -0.434 40.409 40.800 0.073 0.000 1.028 116 D HN 0.173 nan 8.370 nan 0.000 0.452 117 F N 1.045 120.997 119.950 0.004 0.000 2.050 117 F HA -0.311 4.168 4.527 -0.079 0.000 0.294 117 F C 2.311 178.135 175.800 0.041 0.000 1.113 117 F CA 1.958 59.972 58.000 0.023 0.000 1.225 117 F CB -0.647 38.352 39.000 -0.002 0.000 0.953 117 F HN 0.084 nan 8.300 nan 0.000 0.501 118 L N 0.047 121.369 121.223 0.167 0.000 2.129 118 L HA -0.277 4.020 4.340 -0.072 0.000 0.212 118 L C 2.627 179.462 176.870 -0.058 0.000 1.087 118 L CA 1.716 56.576 54.840 0.034 0.000 0.757 118 L CB -1.002 41.133 42.059 0.127 0.000 0.896 118 L HN 0.443 nan 8.230 nan 0.000 0.434 119 S N -0.984 114.692 115.700 -0.041 0.000 2.436 119 S HA -0.092 4.335 4.470 -0.072 0.000 0.228 119 S C 1.819 176.375 174.600 -0.074 0.000 1.014 119 S CA 0.400 58.571 58.200 -0.048 0.000 0.950 119 S CB -0.008 63.170 63.200 -0.036 0.000 0.784 119 S HN 0.426 nan 8.310 nan 0.000 0.504 120 K N 0.358 120.694 120.400 -0.106 0.000 2.121 120 K HA 0.081 4.358 4.320 -0.072 0.000 0.203 120 K C 0.836 177.337 176.600 -0.166 0.000 1.041 120 K CA 0.288 56.506 56.287 -0.115 0.000 0.969 120 K CB -0.441 32.012 32.500 -0.079 0.000 0.799 120 K HN 0.398 nan 8.250 nan 0.000 0.456 121 H N 3.254 122.072 119.070 -0.420 0.000 3.991 121 H HA -0.049 4.464 4.556 -0.071 0.000 0.212 121 H C 0.384 175.563 175.328 -0.247 0.000 1.175 121 H CA 0.524 56.307 56.048 -0.441 0.000 1.482 121 H CB -0.053 29.145 29.762 -0.939 0.000 1.690 121 H HN 0.320 nan 8.280 nan 0.000 0.673 122 T N 1.385 115.767 114.554 -0.287 0.000 2.881 122 T HA -0.078 4.229 4.350 -0.072 0.000 0.270 122 T C -0.996 173.600 174.700 -0.173 0.000 1.068 122 T CA 0.301 62.291 62.100 -0.182 0.000 1.131 122 T CB -0.755 68.023 68.868 -0.149 0.000 0.871 122 T HN 0.425 nan 8.240 nan 0.000 0.479 123 P HA 0.137 nan 4.420 nan 0.000 0.225 123 P C 0.512 177.850 177.300 0.062 0.000 1.148 123 P CA 0.009 63.015 63.100 -0.157 0.000 0.779 123 P CB -0.240 31.298 31.700 -0.270 0.000 0.780 124 L N 0.749 122.077 121.223 0.175 0.000 2.559 124 L HA -0.065 4.232 4.340 -0.072 0.000 0.274 124 L C 1.090 178.007 176.870 0.077 0.000 1.205 124 L CA 1.285 56.258 54.840 0.223 0.000 0.907 124 L CB -0.391 41.799 42.059 0.217 0.000 1.153 124 L HN 0.002 nan 8.230 nan 0.000 0.490 125 E N 3.197 123.409 120.200 0.019 0.000 2.399 125 E HA 0.168 4.475 4.350 -0.072 0.000 0.206 125 E C -0.462 175.842 176.600 -0.493 0.000 0.812 125 E CA -0.052 56.192 56.400 -0.261 0.000 1.138 125 E CB 0.558 30.021 29.700 -0.395 0.000 1.140 125 E HN 0.589 nan 8.360 nan 0.000 0.536 126 H N 0.792 119.957 119.070 0.158 0.000 2.860 126 H HA 0.309 4.814 4.556 -0.084 0.000 0.312 126 H C -1.140 174.297 175.328 0.180 0.000 0.995 126 H CA -0.653 55.486 56.048 0.152 0.000 1.311 126 H CB 1.639 31.551 29.762 0.250 0.000 1.478 126 H HN -0.014 nan 8.280 nan 0.000 0.508 127 L N 4.201 125.505 121.223 0.136 0.000 2.280 127 L HA 0.300 4.597 4.340 -0.072 0.000 0.287 127 L C -1.335 175.521 176.870 -0.023 0.000 1.023 127 L CA -0.496 54.423 54.840 0.131 0.000 0.819 127 L CB 0.328 42.456 42.059 0.116 0.000 1.212 127 L HN 0.383 nan 8.230 nan 0.000 0.420 128 Y N 6.225 126.614 120.300 0.149 0.000 2.854 128 Y HA 0.457 5.025 4.550 0.030 0.000 0.330 128 Y C -0.433 175.563 175.900 0.159 0.000 1.037 128 Y CA -0.446 57.734 58.100 0.133 0.000 1.263 128 Y CB 1.138 39.654 38.460 0.094 0.000 1.120 128 Y HN 0.458 nan 8.280 nan 0.000 0.532 129 L N 4.383 125.741 121.223 0.224 0.000 2.435 129 L HA 0.334 4.631 4.340 -0.072 0.000 0.253 129 L C -0.965 176.034 176.870 0.216 0.000 1.087 129 L CA -0.184 54.799 54.840 0.239 0.000 0.950 129 L CB -0.207 41.995 42.059 0.238 0.000 1.304 129 L HN 0.499 nan 8.230 nan 0.000 0.453 130 H N 4.028 123.163 119.070 0.108 0.000 2.529 130 H HA 0.267 4.764 4.556 -0.100 0.000 0.348 130 H C -0.202 175.145 175.328 0.032 0.000 1.079 130 H CA -0.355 55.731 56.048 0.063 0.000 1.198 130 H CB 1.257 31.070 29.762 0.084 0.000 1.521 130 H HN 0.672 nan 8.280 nan 0.000 0.514 131 N N 4.258 122.744 118.700 -0.357 0.000 2.610 131 N HA -0.216 4.481 4.740 -0.072 0.000 0.271 131 N C -0.892 174.550 175.510 -0.112 0.000 1.146 131 N CA 0.680 53.594 53.050 -0.227 0.000 0.711 131 N CB -0.508 37.900 38.487 -0.131 0.000 0.883 131 N HN 0.749 nan 8.380 nan 0.000 0.548 132 N N 0.151 118.804 118.700 -0.078 0.000 2.113 132 N HA 0.211 4.908 4.740 -0.072 0.000 0.223 132 N C 0.668 176.187 175.510 0.016 0.000 1.310 132 N CA 0.220 53.230 53.050 -0.067 0.000 0.896 132 N CB 0.989 39.526 38.487 0.083 0.000 1.097 132 N HN 0.504 nan 8.380 nan 0.000 0.507 133 G N 1.703 110.506 108.800 0.005 0.000 2.295 133 G HA2 -0.282 3.635 3.960 -0.072 0.000 0.287 133 G HA3 -0.282 3.635 3.960 -0.072 0.000 0.287 133 G C 0.753 175.699 174.900 0.076 0.000 1.055 133 G CA 0.360 45.476 45.100 0.027 0.000 0.922 133 G HN 0.235 nan 8.290 nan 0.000 0.503 134 L N 0.096 121.378 121.223 0.098 0.000 1.990 134 L HA 0.182 4.479 4.340 -0.072 0.000 0.213 134 L C 1.991 178.920 176.870 0.098 0.000 1.072 134 L CA 1.739 56.657 54.840 0.130 0.000 0.755 134 L CB -0.841 41.312 42.059 0.157 0.000 0.889 134 L HN 1.602 nan 8.230 nan 0.000 0.432 135 G N -1.879 106.966 108.800 0.075 0.000 2.690 135 G HA2 -0.139 3.778 3.960 -0.072 0.000 0.686 135 G HA3 -0.139 3.778 3.960 -0.072 0.000 0.686 135 G C -2.275 172.673 174.900 0.080 0.000 1.277 135 G CA -0.438 44.699 45.100 0.061 0.000 0.799 135 G HN 0.019 nan 8.290 nan 0.000 0.613 136 P HA -0.139 nan 4.420 nan 0.000 0.216 136 P C 1.841 179.193 177.300 0.086 0.000 1.153 136 P CA 1.805 64.955 63.100 0.082 0.000 0.858 136 P CB 0.137 31.870 31.700 0.056 0.000 0.789 137 Q N -0.110 119.727 119.800 0.063 0.000 1.917 137 Q HA -0.073 4.224 4.340 -0.072 0.000 0.205 137 Q C 2.456 178.492 176.000 0.059 0.000 0.988 137 Q CA 2.145 57.978 55.803 0.050 0.000 0.851 137 Q CB -1.740 27.019 28.738 0.036 0.000 0.916 137 Q HN 0.127 nan 8.270 nan 0.000 0.424 138 A N 0.488 123.347 122.820 0.065 0.000 1.940 138 A HA -0.137 4.140 4.320 -0.072 0.000 0.219 138 A C 2.303 179.953 177.584 0.110 0.000 1.176 138 A CA 1.870 53.950 52.037 0.071 0.000 0.631 138 A CB -1.514 17.532 19.000 0.078 0.000 0.814 138 A HN 0.482 nan 8.150 nan 0.000 0.446 139 G N -0.361 108.539 108.800 0.165 0.000 2.505 139 G HA2 -0.113 3.804 3.960 -0.072 0.000 0.220 139 G HA3 -0.113 3.804 3.960 -0.072 0.000 0.220 139 G C 1.768 176.828 174.900 0.266 0.000 1.145 139 G CA 1.773 47.058 45.100 0.309 0.000 0.761 139 G HN 0.874 nan 8.290 nan 0.000 0.571 140 A N 0.860 123.762 122.820 0.137 0.000 1.877 140 A HA -0.046 4.231 4.320 -0.072 0.000 0.216 140 A C 2.338 179.855 177.584 -0.112 0.000 1.186 140 A CA 2.062 54.091 52.037 -0.013 0.000 0.620 140 A CB -0.406 18.602 19.000 0.013 0.000 0.822 140 A HN 0.388 nan 8.150 nan 0.000 0.443 141 K N -0.340 120.032 120.400 -0.046 0.000 2.032 141 K HA -0.116 4.161 4.320 -0.072 0.000 0.209 141 K C 1.880 178.419 176.600 -0.101 0.000 1.048 141 K CA 1.504 57.753 56.287 -0.064 0.000 0.927 141 K CB -0.475 32.011 32.500 -0.023 0.000 0.712 141 K HN 0.451 nan 8.250 nan 0.000 0.441 142 I N 1.352 121.887 120.570 -0.059 0.000 2.194 142 I HA -0.283 3.844 4.170 -0.072 0.000 0.246 142 I C 2.589 178.518 176.117 -0.312 0.000 1.093 142 I CA 1.407 62.666 61.300 -0.068 0.000 1.355 142 I CB -1.105 36.957 38.000 0.102 0.000 1.046 142 I HN 0.158 nan 8.210 nan 0.000 0.413 143 A N 1.030 123.488 122.820 -0.605 0.000 1.902 143 A HA -0.195 4.082 4.320 -0.072 0.000 0.217 143 A C 2.463 179.689 177.584 -0.596 0.000 1.181 143 A CA 1.302 52.654 52.037 -1.142 0.000 0.623 143 A CB -0.507 17.522 19.000 -1.617 0.000 0.818 143 A HN 0.350 nan 8.150 nan 0.000 0.443 144 R N -0.557 119.726 120.500 -0.363 0.000 2.066 144 R HA -0.059 4.238 4.340 -0.072 0.000 0.232 144 R C 2.513 178.711 176.300 -0.169 0.000 1.131 144 R CA 1.196 57.164 56.100 -0.220 0.000 0.955 144 R CB -0.654 29.558 30.300 -0.146 0.000 0.851 144 R HN 0.484 nan 8.270 nan 0.000 0.432 145 A N 1.304 124.034 122.820 -0.149 0.000 1.997 145 A HA -0.182 4.095 4.320 -0.072 0.000 0.221 145 A C 2.053 179.584 177.584 -0.087 0.000 1.172 145 A CA 1.405 53.385 52.037 -0.094 0.000 0.645 145 A CB -0.372 18.591 19.000 -0.062 0.000 0.813 145 A HN 0.119 nan 8.150 nan 0.000 0.454 146 L N -0.583 120.553 121.223 -0.144 0.000 2.240 146 L HA -0.094 4.203 4.340 -0.072 0.000 0.211 146 L C 2.610 179.512 176.870 0.053 0.000 1.106 146 L CA 1.653 56.445 54.840 -0.081 0.000 0.793 146 L CB -0.667 41.258 42.059 -0.224 0.000 0.927 146 L HN 0.476 nan 8.230 nan 0.000 0.446 147 Q N -0.949 118.823 119.800 -0.048 0.000 2.084 147 Q HA -0.193 4.104 4.340 -0.072 0.000 0.202 147 Q C 1.960 177.937 176.000 -0.039 0.000 0.978 147 Q CA 1.137 56.923 55.803 -0.028 0.000 0.844 147 Q CB -0.084 28.599 28.738 -0.091 0.000 0.898 147 Q HN 0.443 nan 8.270 nan 0.000 0.426 148 E N 0.961 121.132 120.200 -0.049 0.000 2.012 148 E HA -0.201 4.106 4.350 -0.072 0.000 0.197 148 E C 2.100 178.674 176.600 -0.043 0.000 1.007 148 E CA 0.854 57.223 56.400 -0.051 0.000 0.816 148 E CB -0.422 29.248 29.700 -0.050 0.000 0.762 148 E HN 0.215 nan 8.360 nan 0.000 0.451 149 L N 1.121 122.333 121.223 -0.017 0.000 2.103 149 L HA -0.282 4.015 4.340 -0.072 0.000 0.215 149 L C 2.206 179.063 176.870 -0.022 0.000 1.080 149 L CA 2.411 57.251 54.840 -0.001 0.000 0.764 149 L CB -0.605 41.487 42.059 0.056 0.000 0.890 149 L HN 0.113 nan 8.230 nan 0.000 0.435 150 A N -1.182 121.597 122.820 -0.067 0.000 1.873 150 A HA -0.206 4.071 4.320 -0.072 0.000 0.218 150 A C 2.272 179.749 177.584 -0.177 0.000 1.193 150 A CA 2.403 54.265 52.037 -0.292 0.000 0.629 150 A CB -1.277 17.488 19.000 -0.393 0.000 0.826 150 A HN 0.317 nan 8.150 nan 0.000 0.447 151 V N 1.031 120.872 119.914 -0.121 0.000 2.233 151 V HA -0.287 3.790 4.120 -0.072 0.000 0.247 151 V C 2.271 178.318 176.094 -0.079 0.000 1.050 151 V CA 2.236 64.480 62.300 -0.093 0.000 1.010 151 V CB -0.963 30.816 31.823 -0.074 0.000 0.637 151 V HN 0.587 nan 8.190 nan 0.000 0.444 152 N N -0.197 118.461 118.700 -0.070 0.000 2.334 152 N HA -0.196 4.501 4.740 -0.072 0.000 0.187 152 N C 1.776 177.244 175.510 -0.070 0.000 1.016 152 N CA 1.307 54.318 53.050 -0.066 0.000 0.879 152 N CB -0.204 38.244 38.487 -0.065 0.000 0.965 152 N HN 0.544 nan 8.380 nan 0.000 0.438 153 K N 0.877 121.231 120.400 -0.076 0.000 2.076 153 K HA -0.015 4.262 4.320 -0.072 0.000 0.204 153 K C 1.957 178.514 176.600 -0.071 0.000 1.051 153 K CA 0.635 56.878 56.287 -0.074 0.000 0.949 153 K CB 0.029 32.484 32.500 -0.075 0.000 0.726 153 K HN 0.042 nan 8.250 nan 0.000 0.443 154 K N 0.719 121.072 120.400 -0.079 0.000 2.211 154 K HA -0.074 4.203 4.320 -0.072 0.000 0.203 154 K C 1.826 178.393 176.600 -0.055 0.000 1.050 154 K CA 1.025 57.272 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 0.097 nan 8.250 nan 0.000 0.451 155 A N 1.221 124.008 122.820 -0.056 0.000 1.968 155 A HA -0.076 4.201 4.320 -0.072 0.000 0.217 155 A C 1.262 178.819 177.584 -0.045 0.000 1.169 155 A CA 1.158 53.166 52.037 -0.048 0.000 0.638 155 A CB -0.030 18.941 19.000 -0.048 0.000 0.812 155 A HN 0.285 nan 8.150 nan 0.000 0.446 156 K N -0.414 119.957 120.400 -0.050 0.000 2.498 156 K HA 0.174 4.451 4.320 -0.072 0.000 0.207 156 K C -0.463 176.111 176.600 -0.043 0.000 1.033 156 K CA -0.102 56.157 56.287 -0.047 0.000 1.138 156 K CB 0.131 32.598 32.500 -0.056 0.000 0.860 156 K HN 0.382 nan 8.250 nan 0.000 0.490 157 N N 1.049 119.724 118.700 -0.040 0.000 2.701 157 N HA -0.240 4.457 4.740 -0.072 0.000 0.250 157 N C -0.641 174.849 175.510 -0.034 0.000 1.046 157 N CA 0.901 53.931 53.050 -0.034 0.000 0.733 157 N CB -0.955 37.516 38.487 -0.026 0.000 0.973 157 N HN 0.469 nan 8.380 nan 0.000 0.541 158 A N -0.297 122.498 122.820 -0.042 0.000 2.286 158 A HA 0.639 4.916 4.320 -0.072 0.000 0.286 158 A C -1.709 175.855 177.584 -0.032 0.000 1.097 158 A CA -1.110 50.903 52.037 -0.039 0.000 0.821 158 A CB 0.316 19.284 19.000 -0.054 0.000 1.076 158 A HN 0.068 nan 8.150 nan 0.000 0.490 159 P HA 0.195 nan 4.420 nan 0.000 0.267 159 P C -2.478 174.805 177.300 -0.028 0.000 1.201 159 P CA -0.326 62.761 63.100 -0.023 0.000 0.775 159 P CB -0.264 31.427 31.700 -0.015 0.000 0.854 160 P HA 0.167 nan 4.420 nan 0.000 0.277 160 P C -0.689 176.601 177.300 -0.016 0.000 1.240 160 P CA -0.471 62.616 63.100 -0.021 0.000 0.798 160 P CB 0.404 32.080 31.700 -0.040 0.000 0.979 161 L N 3.105 124.382 121.223 0.090 0.000 2.453 161 L HA 0.118 4.415 4.340 -0.072 0.000 0.272 161 L C 1.208 178.052 176.870 -0.043 0.000 1.182 161 L CA 0.789 55.658 54.840 0.048 0.000 0.858 161 L CB 0.166 42.316 42.059 0.152 0.000 1.120 161 L HN 0.286 nan 8.230 nan 0.000 0.474 162 R N 1.543 121.954 120.500 -0.149 0.000 2.257 162 R HA 0.342 4.639 4.340 -0.072 0.000 0.195 162 R C -0.382 175.930 176.300 0.019 0.000 0.921 162 R CA 0.137 56.157 56.100 -0.133 0.000 1.069 162 R CB 0.243 30.446 30.300 -0.161 0.000 1.115 162 R HN 0.664 nan 8.270 nan 0.000 0.571 163 S N 0.957 116.693 115.700 0.059 0.000 2.614 163 S HA 0.564 4.991 4.470 -0.072 0.000 0.288 163 S C -0.424 174.167 174.600 -0.015 0.000 1.137 163 S CA -0.575 57.678 58.200 0.089 0.000 0.992 163 S CB 2.228 65.579 63.200 0.251 0.000 1.026 163 S HN 0.039 nan 8.310 nan 0.000 0.486 164 I N 3.666 124.221 120.570 -0.025 0.000 2.411 164 I HA 0.374 4.501 4.170 -0.072 0.000 0.284 164 I C -1.014 175.051 176.117 -0.086 0.000 1.012 164 I CA -0.584 60.712 61.300 -0.006 0.000 1.119 164 I CB 1.192 39.291 38.000 0.166 0.000 1.261 164 I HN 0.452 nan 8.210 nan 0.000 0.448 165 I N 6.030 126.477 120.570 -0.204 0.000 2.412 165 I HA 0.169 4.296 4.170 -0.072 0.000 0.279 165 I C -0.280 175.841 176.117 0.007 0.000 1.063 165 I CA -0.316 60.883 61.300 -0.169 0.000 1.193 165 I CB 0.918 38.673 38.000 -0.409 0.000 1.370 165 I HN 0.572 nan 8.210 nan 0.000 0.479 166 C N 5.523 124.829 119.300 0.010 0.000 2.647 166 C HA 0.841 5.258 4.460 -0.072 0.000 0.273 166 C C 0.486 175.439 174.990 -0.062 0.000 1.088 166 C CA -0.105 58.907 59.018 -0.010 0.000 1.529 166 C CB -0.397 27.268 27.740 -0.125 0.000 1.810 166 C HN 0.908 nan 8.230 nan 0.000 0.422 167 G N 2.274 111.072 108.800 -0.004 0.000 2.658 167 G HA2 0.666 4.583 3.960 -0.072 0.000 0.292 167 G HA3 0.666 4.583 3.960 -0.072 0.000 0.292 167 G C -0.386 174.271 174.900 -0.404 0.000 1.320 167 G CA -0.703 44.312 45.100 -0.141 0.000 0.933 167 G HN 0.719 nan 8.290 nan 0.000 0.476 168 R N -0.550 119.793 120.500 -0.262 0.000 3.423 168 R HA -0.137 4.160 4.340 -0.072 0.000 0.271 168 R C -0.000 176.194 176.300 -0.176 0.000 1.093 168 R CA 0.696 56.653 56.100 -0.238 0.000 0.730 168 R CB -1.315 28.765 30.300 -0.367 0.000 1.190 168 R HN 0.457 nan 8.270 nan 0.000 0.437 169 N N 0.576 119.203 118.700 -0.122 0.000 2.160 169 N HA 0.092 4.789 4.740 -0.072 0.000 0.226 169 N C -0.321 175.172 175.510 -0.028 0.000 1.256 169 N CA -0.240 52.775 53.050 -0.058 0.000 0.890 169 N CB 0.521 38.989 38.487 -0.032 0.000 1.116 169 N HN 0.211 nan 8.380 nan 0.000 0.517 170 R N 1.089 121.564 120.500 -0.041 0.000 3.333 170 R HA -0.160 4.137 4.340 -0.072 0.000 0.256 170 R C 0.773 177.070 176.300 -0.005 0.000 1.010 170 R CA 0.142 56.230 56.100 -0.019 0.000 0.680 170 R CB -2.175 28.123 30.300 -0.003 0.000 1.102 170 R HN 0.306 nan 8.270 nan 0.000 0.440 171 L N 0.188 121.392 121.223 -0.032 0.000 2.261 171 L HA -0.144 4.153 4.340 -0.072 0.000 0.216 171 L C 1.139 178.022 176.870 0.022 0.000 1.114 171 L CA 1.385 56.220 54.840 -0.009 0.000 0.777 171 L CB -0.442 41.526 42.059 -0.151 0.000 0.910 171 L HN 0.429 nan 8.230 nan 0.000 0.440 172 E N -0.662 119.539 120.200 0.002 0.000 7.265 172 E HA -0.334 3.973 4.350 -0.072 0.000 0.164 172 E C 0.416 177.033 176.600 0.028 0.000 1.481 172 E CA 1.056 57.465 56.400 0.014 0.000 2.570 172 E CB -0.553 29.160 29.700 0.022 0.000 1.722 172 E HN 0.456 nan 8.360 nan 0.000 0.432 173 N N 0.190 118.906 118.700 0.026 0.000 2.409 173 N HA -0.059 4.638 4.740 -0.072 0.000 0.179 173 N C 1.787 177.323 175.510 0.043 0.000 1.032 173 N CA 0.477 53.546 53.050 0.031 0.000 0.898 173 N CB -0.160 38.333 38.487 0.011 0.000 0.971 173 N HN 0.532 nan 8.380 nan 0.000 0.441 174 G N 1.665 110.490 108.800 0.042 0.000 2.556 174 G HA2 -0.336 3.581 3.960 -0.072 0.000 0.220 174 G HA3 -0.336 3.581 3.960 -0.072 0.000 0.220 174 G C 1.564 176.509 174.900 0.076 0.000 1.156 174 G CA 1.503 46.631 45.100 0.046 0.000 0.766 174 G HN 0.468 nan 8.290 nan 0.000 0.583 175 S N -1.001 114.778 115.700 0.131 0.000 2.575 175 S HA 0.273 4.700 4.470 -0.072 0.000 0.215 175 S C 1.994 176.783 174.600 0.315 0.000 0.966 175 S CA 0.511 58.848 58.200 0.228 0.000 0.911 175 S CB 0.161 63.582 63.200 0.368 0.000 0.780 175 S HN 0.085 nan 8.310 nan 0.000 0.514 176 M N 2.193 121.925 119.600 0.220 0.000 2.175 176 M HA 0.186 4.623 4.480 -0.072 0.000 0.264 176 M C 2.001 178.495 176.300 0.324 0.000 1.063 176 M CA 1.312 56.774 55.300 0.271 0.000 1.119 176 M CB -0.691 32.032 32.600 0.204 0.000 1.377 176 M HN 0.263 nan 8.290 nan 0.000 0.415 177 K N -0.624 119.894 120.400 0.198 0.000 2.020 177 K HA -0.245 4.032 4.320 -0.072 0.000 0.212 177 K C 2.039 178.755 176.600 0.193 0.000 1.050 177 K CA 1.820 58.223 56.287 0.194 0.000 0.929 177 K CB -0.121 32.393 32.500 0.023 0.000 0.714 177 K HN 0.172 nan 8.250 nan 0.000 0.443 178 E N -0.378 119.876 120.200 0.089 0.000 2.028 178 E HA -0.151 4.156 4.350 -0.072 0.000 0.191 178 E C 1.628 178.156 176.600 -0.120 0.000 0.988 178 E CA 1.353 57.729 56.400 -0.040 0.000 0.799 178 E CB -0.198 29.428 29.700 -0.123 0.000 0.755 178 E HN 0.295 nan 8.360 nan 0.000 0.447 179 W N 0.821 122.070 121.300 -0.085 0.000 2.321 179 W HA -0.202 4.434 4.660 -0.039 0.000 0.306 179 W C 2.383 178.711 176.519 -0.319 0.000 1.217 179 W CA 1.689 58.876 57.345 -0.262 0.000 1.257 179 W CB -0.611 28.705 29.460 -0.240 0.000 1.145 179 W HN 0.164 nan 8.180 nan 0.000 0.509 180 A N 0.086 122.995 122.820 0.149 0.000 1.986 180 A HA -0.262 4.015 4.320 -0.072 0.000 0.220 180 A C 1.867 179.516 177.584 0.107 0.000 1.171 180 A CA 2.110 54.249 52.037 0.170 0.000 0.640 180 A CB -0.618 18.418 19.000 0.059 0.000 0.811 180 A HN 0.372 nan 8.150 nan 0.000 0.451 181 K N -1.205 119.208 120.400 0.022 0.000 2.076 181 K HA -0.043 4.234 4.320 -0.072 0.000 0.204 181 K C 2.044 178.620 176.600 -0.040 0.000 1.051 181 K CA 1.481 57.763 56.287 -0.009 0.000 0.949 181 K CB -0.308 32.171 32.500 -0.036 0.000 0.726 181 K HN 0.450 nan 8.250 nan 0.000 0.443 182 T N 1.109 115.560 114.554 -0.172 0.000 2.737 182 T HA -0.143 4.164 4.350 -0.072 0.000 0.269 182 T C 1.544 176.276 174.700 0.053 0.000 1.040 182 T CA 1.365 63.354 62.100 -0.186 0.000 1.142 182 T CB -0.318 68.231 68.868 -0.531 0.000 0.861 182 T HN 0.163 nan 8.240 nan 0.000 0.456 183 F N 1.332 121.391 119.950 0.182 0.000 2.128 183 F HA -0.079 4.389 4.527 -0.098 0.000 0.295 183 F C 2.871 178.776 175.800 0.175 0.000 1.100 183 F CA 0.555 58.679 58.000 0.207 0.000 1.260 183 F CB -0.383 38.752 39.000 0.224 0.000 1.009 183 F HN 0.106 nan 8.300 nan 0.000 0.476 184 Q N 0.016 119.985 119.800 0.282 0.000 2.248 184 Q HA -0.185 4.112 4.340 -0.072 0.000 0.208 184 Q C 2.184 178.206 176.000 0.036 0.000 0.984 184 Q CA 1.676 57.522 55.803 0.071 0.000 0.875 184 Q CB -0.314 28.363 28.738 -0.101 0.000 0.910 184 Q HN 0.334 nan 8.270 nan 0.000 0.433 185 S N 0.114 115.862 115.700 0.081 0.000 2.325 185 S HA -0.090 4.337 4.470 -0.072 0.000 0.213 185 S C 0.426 174.993 174.600 -0.055 0.000 1.031 185 S CA 0.920 59.107 58.200 -0.021 0.000 0.984 185 S CB -0.204 62.987 63.200 -0.014 0.000 0.939 185 S HN 0.460 nan 8.310 nan 0.000 0.438 186 H N 1.627 120.748 119.070 0.085 0.000 2.855 186 H HA 0.309 4.830 4.556 -0.058 0.000 0.238 186 H C 0.601 176.001 175.328 0.121 0.000 1.847 186 H CA -0.104 55.999 56.048 0.091 0.000 1.368 186 H CB -0.256 29.571 29.762 0.109 0.000 1.758 186 H HN 0.199 nan 8.280 nan 0.000 0.546 187 R N 1.412 122.010 120.500 0.164 0.000 2.340 187 R HA 0.077 4.374 4.340 -0.072 0.000 0.215 187 R C 0.157 176.526 176.300 0.114 0.000 1.017 187 R CA 0.352 56.548 56.100 0.159 0.000 1.111 187 R CB 0.255 30.636 30.300 0.134 0.000 1.049 187 R HN 0.484 nan 8.270 nan 0.000 0.490 188 L N 0.926 122.197 121.223 0.081 0.000 3.014 188 L HA 0.266 4.563 4.340 -0.072 0.000 0.263 188 L C 0.059 176.875 176.870 -0.088 0.000 1.207 188 L CA -0.266 54.576 54.840 0.004 0.000 1.017 188 L CB 0.277 42.317 42.059 -0.031 0.000 1.360 188 L HN 0.096 nan 8.230 nan 0.000 0.560 189 L N -0.562 120.659 121.223 -0.003 0.000 2.473 189 L HA 0.022 4.319 4.340 -0.072 0.000 0.268 189 L C 1.196 178.063 176.870 -0.005 0.000 1.215 189 L CA 0.382 55.201 54.840 -0.035 0.000 0.823 189 L CB 0.644 42.714 42.059 0.018 0.000 1.099 189 L HN 0.222 nan 8.230 nan 0.000 0.483 190 H N -1.097 117.976 119.070 0.005 0.000 2.657 190 H HA 0.162 4.671 4.556 -0.080 0.000 0.262 190 H C -0.257 175.036 175.328 -0.058 0.000 0.965 190 H CA -0.033 56.007 56.048 -0.013 0.000 1.184 190 H CB 1.089 30.868 29.762 0.028 0.000 1.443 190 H HN 0.532 nan 8.280 nan 0.000 0.462 191 T N 1.992 116.598 114.554 0.088 0.000 2.930 191 T HA 0.312 4.619 4.350 -0.072 0.000 0.313 191 T C -1.322 173.346 174.700 -0.052 0.000 1.019 191 T CA -0.424 61.672 62.100 -0.007 0.000 1.004 191 T CB 2.094 70.971 68.868 0.014 0.000 0.987 191 T HN 0.026 nan 8.240 nan 0.000 0.456 192 V N 4.287 124.131 119.914 -0.117 0.000 2.444 192 V HA 0.672 4.749 4.120 -0.072 0.000 0.294 192 V C -1.188 174.843 176.094 -0.106 0.000 1.022 192 V CA -0.627 61.607 62.300 -0.110 0.000 0.850 192 V CB 1.190 32.868 31.823 -0.242 0.000 0.992 192 V HN 0.763 nan 8.190 nan 0.000 0.426 193 K N 7.411 127.773 120.400 -0.063 0.000 2.616 193 K HA 0.540 4.817 4.320 -0.072 0.000 0.241 193 K C -0.838 175.751 176.600 -0.019 0.000 0.961 193 K CA -0.312 55.948 56.287 -0.044 0.000 0.942 193 K CB 1.690 34.164 32.500 -0.043 0.000 1.153 193 K HN 0.745 nan 8.250 nan 0.000 0.452 194 M N 3.310 122.894 119.600 -0.027 0.000 2.986 194 M HA 0.197 4.634 4.480 -0.072 0.000 0.241 194 M C -0.514 175.774 176.300 -0.020 0.000 1.191 194 M CA -0.650 54.611 55.300 -0.065 0.000 1.143 194 M CB 0.904 33.428 32.600 -0.127 0.000 1.242 194 M HN 0.100 nan 8.290 nan 0.000 0.543 195 V N 2.119 122.047 119.914 0.023 0.000 2.649 195 V HA 0.112 4.189 4.120 -0.072 0.000 0.292 195 V C 1.013 177.112 176.094 0.007 0.000 1.055 195 V CA -0.072 62.254 62.300 0.042 0.000 1.023 195 V CB 1.346 33.224 31.823 0.092 0.000 0.992 195 V HN 0.771 nan 8.190 nan 0.000 0.480 196 Q N 3.586 123.394 119.800 0.014 0.000 2.453 196 Q HA -0.193 4.104 4.340 -0.072 0.000 0.330 196 Q C 0.000 175.980 176.000 -0.034 0.000 1.417 196 Q CA 0.491 56.290 55.803 -0.008 0.000 0.902 196 Q CB -1.146 27.580 28.738 -0.020 0.000 1.154 196 Q HN 0.880 nan 8.270 nan 0.000 0.395 197 N N -0.644 118.040 118.700 -0.028 0.000 2.338 197 N HA 0.202 4.899 4.740 -0.072 0.000 0.251 197 N C 0.974 176.471 175.510 -0.022 0.000 1.199 197 N CA 0.669 53.691 53.050 -0.046 0.000 0.879 197 N CB 0.681 39.114 38.487 -0.089 0.000 1.159 197 N HN 0.541 nan 8.380 nan 0.000 0.514 198 G N 1.300 110.098 108.800 -0.004 0.000 2.256 198 G HA2 -0.316 3.601 3.960 -0.072 0.000 0.279 198 G HA3 -0.316 3.601 3.960 -0.072 0.000 0.279 198 G C 0.354 175.260 174.900 0.009 0.000 0.998 198 G CA 0.222 45.326 45.100 0.008 0.000 0.720 198 G HN 0.466 nan 8.290 nan 0.000 0.521 199 I N 0.916 121.487 120.570 0.002 0.000 2.662 199 I HA 0.113 4.240 4.170 -0.072 0.000 0.285 199 I C 1.382 177.496 176.117 -0.006 0.000 1.161 199 I CA 0.180 61.475 61.300 -0.007 0.000 1.415 199 I CB 0.175 38.159 38.000 -0.026 0.000 1.385 199 I HN 0.149 nan 8.210 nan 0.000 0.552 200 R N 6.760 127.255 120.500 -0.007 0.000 2.608 200 R HA 0.319 4.616 4.340 -0.072 0.000 0.255 200 R C -1.599 174.679 176.300 -0.036 0.000 1.086 200 R CA -1.582 54.517 56.100 -0.001 0.000 1.125 200 R CB -0.062 30.245 30.300 0.012 0.000 1.193 200 R HN 0.251 nan 8.270 nan 0.000 0.553 201 P HA -0.280 nan 4.420 nan 0.000 0.210 201 P C 0.567 177.837 177.300 -0.050 0.000 1.151 201 P CA 1.662 64.739 63.100 -0.038 0.000 0.949 201 P CB 0.124 31.833 31.700 0.015 0.000 0.786 202 E N -0.872 119.317 120.200 -0.019 0.000 2.114 202 E HA -0.186 4.121 4.350 -0.072 0.000 0.199 202 E C 2.258 178.859 176.600 0.001 0.000 1.008 202 E CA 1.782 58.177 56.400 -0.009 0.000 0.810 202 E CB -1.591 28.103 29.700 -0.011 0.000 0.739 202 E HN 0.331 nan 8.360 nan 0.000 0.456 203 G N 0.660 109.454 108.800 -0.011 0.000 2.480 203 G HA2 -0.261 3.655 3.960 -0.072 0.000 0.216 203 G HA3 -0.261 3.655 3.960 -0.072 0.000 0.216 203 G C 1.572 176.474 174.900 0.002 0.000 1.200 203 G CA 0.935 46.042 45.100 0.011 0.000 0.782 203 G HN 0.157 nan 8.290 nan 0.000 0.554 204 I N 0.993 121.490 120.570 -0.122 0.000 2.226 204 I HA -0.105 4.022 4.170 -0.072 0.000 0.245 204 I C 2.571 178.613 176.117 -0.126 0.000 1.100 204 I CA 1.535 62.689 61.300 -0.244 0.000 1.374 204 I CB -0.342 37.217 38.000 -0.735 0.000 1.057 204 I HN 0.435 nan 8.210 nan 0.000 0.413 205 E N -0.257 119.897 120.200 -0.075 0.000 2.070 205 E HA -0.322 3.985 4.350 -0.072 0.000 0.197 205 E C 2.336 178.976 176.600 0.067 0.000 1.004 205 E CA 1.707 58.103 56.400 -0.006 0.000 0.805 205 E CB -0.264 29.443 29.700 0.011 0.000 0.744 205 E HN 0.633 nan 8.360 nan 0.000 0.451 206 H N -0.010 119.063 119.070 0.004 0.000 2.256 206 H HA -0.136 4.377 4.556 -0.073 0.000 0.301 206 H C 2.438 177.823 175.328 0.095 0.000 1.062 206 H CA 1.512 57.590 56.048 0.049 0.000 1.283 206 H CB -0.233 29.561 29.762 0.053 0.000 1.379 206 H HN 0.282 nan 8.280 nan 0.000 0.493 207 L N 1.121 122.443 121.223 0.166 0.000 2.123 207 L HA -0.243 4.054 4.340 -0.072 0.000 0.217 207 L C 2.061 179.028 176.870 0.162 0.000 1.081 207 L CA 1.348 56.296 54.840 0.181 0.000 0.772 207 L CB -0.824 41.342 42.059 0.177 0.000 0.890 207 L HN 0.236 nan 8.230 nan 0.000 0.437 208 L N -1.190 120.090 121.223 0.096 0.000 1.995 208 L HA -0.077 4.220 4.340 -0.072 0.000 0.206 208 L C 2.451 179.344 176.870 0.039 0.000 1.098 208 L CA 1.642 56.551 54.840 0.115 0.000 0.762 208 L CB -1.448 40.669 42.059 0.096 0.000 0.900 208 L HN 0.249 nan 8.230 nan 0.000 0.441 209 L N -0.558 120.650 121.223 -0.025 0.000 2.189 209 L HA -0.222 4.075 4.340 -0.072 0.000 0.214 209 L C 1.876 178.680 176.870 -0.109 0.000 1.097 209 L CA 1.074 55.860 54.840 -0.089 0.000 0.764 209 L CB -0.238 41.786 42.059 -0.057 0.000 0.900 209 L HN 0.339 nan 8.230 nan 0.000 0.436 210 E N -1.293 118.853 120.200 -0.091 0.000 2.511 210 E HA 0.126 4.433 4.350 -0.072 0.000 0.209 210 E C 1.041 177.744 176.600 0.172 0.000 0.986 210 E CA 0.423 56.814 56.400 -0.016 0.000 0.974 210 E CB 0.725 30.229 29.700 -0.326 0.000 1.030 210 E HN 0.292 nan 8.360 nan 0.000 0.490 211 G N -0.144 108.765 108.800 0.182 0.000 2.930 211 G HA2 0.067 3.984 3.960 -0.072 0.000 0.209 211 G HA3 0.067 3.984 3.960 -0.072 0.000 0.209 211 G C 0.836 175.976 174.900 0.400 0.000 2.018 211 G CA -0.165 45.186 45.100 0.418 0.000 0.751 211 G HN 0.057 nan 8.290 nan 0.000 0.770 212 L N 1.725 123.113 121.223 0.275 0.000 2.113 212 L HA -0.261 4.036 4.340 -0.072 0.000 0.221 212 L C 3.315 180.406 176.870 0.369 0.000 1.084 212 L CA 2.382 57.297 54.840 0.125 0.000 0.787 212 L CB -1.741 40.376 42.059 0.096 0.000 0.893 212 L HN 0.450 nan 8.230 nan 0.000 0.440 213 A N -1.597 121.348 122.820 0.208 0.000 2.093 213 A HA -0.252 4.025 4.320 -0.072 0.000 0.222 213 A C 1.999 179.487 177.584 -0.161 0.000 1.162 213 A CA 1.645 53.613 52.037 -0.116 0.000 0.655 213 A CB -0.861 17.925 19.000 -0.357 0.000 0.805 213 A HN 0.544 nan 8.150 nan 0.000 0.461 214 Y N -1.846 118.532 120.300 0.132 0.000 2.511 214 Y HA 0.022 4.527 4.550 -0.075 0.000 0.279 214 Y C 1.244 177.227 175.900 0.139 0.000 1.157 214 Y CA -0.075 58.089 58.100 0.106 0.000 1.300 214 Y CB 0.044 38.565 38.460 0.102 0.000 1.052 214 Y HN 0.271 nan 8.280 nan 0.000 0.529 215 C N 1.662 121.148 119.300 0.309 0.000 3.089 215 C HA 0.044 4.461 4.460 -0.072 0.000 0.548 215 C C 1.746 176.905 174.990 0.282 0.000 1.205 215 C CA -0.500 58.665 59.018 0.246 0.000 1.398 215 C CB -2.022 25.797 27.740 0.132 0.000 1.764 215 C HN 0.565 nan 8.230 nan 0.000 0.638 216 Q N 0.761 120.701 119.800 0.234 0.000 2.290 216 Q HA -0.231 4.066 4.340 -0.072 0.000 0.211 216 Q C 1.907 178.035 176.000 0.214 0.000 0.991 216 Q CA 1.597 57.526 55.803 0.210 0.000 0.893 216 Q CB 0.061 28.875 28.738 0.126 0.000 0.913 216 Q HN 0.681 nan 8.270 nan 0.000 0.428 217 E N 0.115 120.429 120.200 0.190 0.000 2.358 217 E HA -0.056 4.251 4.350 -0.072 0.000 0.195 217 E C 0.165 176.893 176.600 0.212 0.000 1.010 217 E CA -0.033 56.488 56.400 0.200 0.000 0.856 217 E CB -0.107 29.717 29.700 0.206 0.000 0.795 217 E HN 0.223 nan 8.360 nan 0.000 0.504 218 L N 1.920 123.230 121.223 0.146 0.000 2.720 218 L HA -0.190 4.107 4.340 -0.072 0.000 0.289 218 L C 1.093 177.942 176.870 -0.035 0.000 1.232 218 L CA 1.094 55.924 54.840 -0.016 0.000 0.915 218 L CB 0.358 42.220 42.059 -0.328 0.000 1.184 218 L HN -0.129 nan 8.230 nan 0.000 0.491 219 K N 2.652 123.018 120.400 -0.055 0.000 2.325 219 K HA 0.288 4.565 4.320 -0.072 0.000 0.203 219 K C -0.608 175.928 176.600 -0.106 0.000 1.128 219 K CA 0.206 56.446 56.287 -0.080 0.000 0.931 219 K CB 0.636 33.063 32.500 -0.123 0.000 1.125 219 K HN 0.411 nan 8.250 nan 0.000 0.487 220 V N 2.734 122.574 119.914 -0.124 0.000 2.483 220 V HA 0.346 4.423 4.120 -0.072 0.000 0.297 220 V C -1.453 174.523 176.094 -0.196 0.000 1.027 220 V CA -0.920 61.300 62.300 -0.134 0.000 0.855 220 V CB 1.677 33.446 31.823 -0.089 0.000 0.995 220 V HN 0.080 nan 8.190 nan 0.000 0.424 221 L N 4.082 125.169 121.223 -0.227 0.000 2.406 221 L HA 0.778 5.075 4.340 -0.072 0.000 0.272 221 L C -1.223 175.559 176.870 -0.147 0.000 0.980 221 L CA 0.095 54.776 54.840 -0.266 0.000 0.831 221 L CB 1.851 43.611 42.059 -0.497 0.000 1.253 221 L HN 0.633 nan 8.230 nan 0.000 0.406 222 D N 4.873 125.215 120.400 -0.096 0.000 2.549 222 D HA 0.394 4.991 4.640 -0.072 0.000 0.251 222 D C -0.326 175.978 176.300 0.007 0.000 1.153 222 D CA -0.102 53.875 54.000 -0.038 0.000 0.861 222 D CB 1.705 42.484 40.800 -0.035 0.000 1.207 222 D HN 0.718 nan 8.370 nan 0.000 0.543 223 L N 2.996 124.255 121.223 0.060 0.000 3.202 223 L HA 0.220 4.517 4.340 -0.072 0.000 0.278 223 L C 0.987 177.949 176.870 0.154 0.000 1.268 223 L CA -0.302 54.628 54.840 0.151 0.000 1.034 223 L CB 0.442 42.706 42.059 0.342 0.000 1.407 223 L HN 0.319 nan 8.230 nan 0.000 0.581 224 Q N 1.537 121.378 119.800 0.069 0.000 2.326 224 Q HA -0.178 4.119 4.340 -0.072 0.000 0.314 224 Q C 0.075 176.111 176.000 0.060 0.000 1.091 224 Q CA 0.823 56.653 55.803 0.044 0.000 0.974 224 Q CB 0.342 29.091 28.738 0.020 0.000 1.220 224 Q HN 0.215 nan 8.270 nan 0.000 0.398 225 D N 1.827 122.256 120.400 0.048 0.000 2.723 225 D HA -0.177 4.420 4.640 -0.072 0.000 0.236 225 D C -1.532 174.817 176.300 0.081 0.000 1.138 225 D CA 0.795 54.821 54.000 0.044 0.000 0.676 225 D CB -0.934 39.870 40.800 0.007 0.000 1.069 225 D HN 0.570 nan 8.370 nan 0.000 0.430 226 N N -0.452 118.343 118.700 0.159 0.000 2.238 226 N HA 0.281 4.978 4.740 -0.072 0.000 0.302 226 N C -0.760 174.907 175.510 0.261 0.000 1.072 226 N CA -0.399 52.758 53.050 0.180 0.000 0.792 226 N CB 1.542 40.147 38.487 0.197 0.000 1.425 226 N HN -0.108 nan 8.380 nan 0.000 0.478 227 T N 2.439 117.096 114.554 0.172 0.000 2.769 227 T HA 0.161 4.468 4.350 -0.072 0.000 0.293 227 T C 0.923 175.768 174.700 0.242 0.000 0.931 227 T CA 0.216 62.430 62.100 0.190 0.000 1.139 227 T CB 0.063 68.997 68.868 0.109 0.000 0.881 227 T HN 0.306 nan 8.240 nan 0.000 0.532 228 F N 2.078 122.068 119.950 0.066 0.000 2.202 228 F HA 0.142 4.620 4.527 -0.083 0.000 0.279 228 F C 1.997 177.847 175.800 0.084 0.000 1.077 228 F CA 1.149 59.195 58.000 0.077 0.000 1.193 228 F CB -0.597 38.456 39.000 0.087 0.000 1.090 228 F HN 0.850 nan 8.300 nan 0.000 0.516 229 T N -2.577 112.169 114.554 0.321 0.000 0.541 229 T HA -0.399 3.908 4.350 -0.072 0.000 0.774 229 T C 0.980 175.842 174.700 0.269 0.000 0.992 229 T CA 0.909 63.146 62.100 0.227 0.000 4.077 229 T CB -1.479 67.489 68.868 0.166 0.000 2.303 229 T HN 0.631 nan 8.240 nan 0.000 0.398 230 H N 0.025 119.160 119.070 0.108 0.000 2.387 230 H HA -0.044 4.468 4.556 -0.073 0.000 0.299 230 H C 2.366 177.748 175.328 0.091 0.000 1.099 230 H CA 1.770 57.873 56.048 0.093 0.000 1.315 230 H CB -0.123 29.679 29.762 0.066 0.000 1.380 230 H HN 0.420 nan 8.280 nan 0.000 0.513 231 L N 0.382 121.669 121.223 0.106 0.000 1.994 231 L HA -0.075 4.222 4.340 -0.072 0.000 0.208 231 L C 2.705 179.599 176.870 0.040 0.000 1.071 231 L CA 2.060 56.900 54.840 -0.001 0.000 0.745 231 L CB -0.994 41.066 42.059 0.002 0.000 0.892 231 L HN 0.359 nan 8.230 nan 0.000 0.431 232 G N -1.779 107.068 108.800 0.078 0.000 2.446 232 G HA2 -0.269 3.648 3.960 -0.072 0.000 0.217 232 G HA3 -0.269 3.648 3.960 -0.072 0.000 0.217 232 G C 1.587 176.648 174.900 0.269 0.000 1.168 232 G CA 0.959 46.080 45.100 0.034 0.000 0.771 232 G HN 0.479 nan 8.290 nan 0.000 0.551 233 S N 0.950 116.879 115.700 0.381 0.000 2.359 233 S HA -0.157 4.269 4.470 -0.072 0.000 0.223 233 S C 2.741 177.472 174.600 0.218 0.000 1.039 233 S CA 1.582 59.988 58.200 0.342 0.000 1.042 233 S CB -0.474 62.903 63.200 0.296 0.000 0.915 233 S HN 0.394 nan 8.310 nan 0.000 0.439 234 S N 1.680 117.478 115.700 0.164 0.000 2.374 234 S HA -0.176 4.251 4.470 -0.072 0.000 0.227 234 S C 2.203 176.826 174.600 0.038 0.000 1.037 234 S CA 1.110 59.354 58.200 0.072 0.000 1.024 234 S CB -0.659 62.522 63.200 -0.033 0.000 0.861 234 S HN 0.617 nan 8.310 nan 0.000 0.456 235 A N 1.573 124.419 122.820 0.044 0.000 1.841 235 A HA -0.087 4.190 4.320 -0.072 0.000 0.216 235 A C 2.126 179.730 177.584 0.032 0.000 1.199 235 A CA 1.676 53.724 52.037 0.018 0.000 0.621 235 A CB -1.041 17.968 19.000 0.016 0.000 0.835 235 A HN 0.410 nan 8.150 nan 0.000 0.445 236 L N -0.143 121.162 121.223 0.135 0.000 2.051 236 L HA -0.227 4.070 4.340 -0.072 0.000 0.214 236 L C 2.699 179.581 176.870 0.020 0.000 1.076 236 L CA 2.454 57.398 54.840 0.173 0.000 0.758 236 L CB -0.831 41.431 42.059 0.337 0.000 0.890 236 L HN 0.422 nan 8.230 nan 0.000 0.433 237 A N -0.264 122.567 122.820 0.018 0.000 1.851 237 A HA -0.225 4.052 4.320 -0.072 0.000 0.216 237 A C 2.257 179.768 177.584 -0.123 0.000 1.195 237 A CA 2.268 54.276 52.037 -0.049 0.000 0.622 237 A CB -0.953 18.051 19.000 0.006 0.000 0.831 237 A HN 0.511 nan 8.150 nan 0.000 0.444 238 I N -0.169 120.338 120.570 -0.105 0.000 2.151 238 I HA -0.332 3.795 4.170 -0.072 0.000 0.243 238 I C 2.925 178.889 176.117 -0.256 0.000 1.080 238 I CA 1.358 62.568 61.300 -0.149 0.000 1.339 238 I CB -0.475 37.454 38.000 -0.119 0.000 1.039 238 I HN 0.373 nan 8.210 nan 0.000 0.409 239 A N 0.655 123.286 122.820 -0.315 0.000 2.070 239 A HA -0.124 4.153 4.320 -0.072 0.000 0.220 239 A C 2.316 179.340 177.584 -0.933 0.000 1.159 239 A CA 1.067 52.748 52.037 -0.593 0.000 0.656 239 A CB -0.749 17.928 19.000 -0.538 0.000 0.800 239 A HN 0.399 nan 8.150 nan 0.000 0.453 240 L N 0.051 120.907 121.223 -0.612 0.000 2.081 240 L HA -0.285 4.012 4.340 -0.072 0.000 0.212 240 L C 2.590 179.191 176.870 -0.449 0.000 1.080 240 L CA 2.110 56.639 54.840 -0.517 0.000 0.754 240 L CB -0.394 41.401 42.059 -0.440 0.000 0.893 240 L HN 0.618 nan 8.230 nan 0.000 0.433 241 K N -1.266 118.906 120.400 -0.380 0.000 2.442 241 K HA -0.083 4.194 4.320 -0.072 0.000 0.198 241 K C 1.699 178.121 176.600 -0.295 0.000 1.044 241 K CA 1.405 57.535 56.287 -0.262 0.000 0.948 241 K CB -0.239 32.141 32.500 -0.200 0.000 0.762 241 K HN 0.108 nan 8.250 nan 0.000 0.472 242 S N 0.279 115.656 115.700 -0.538 0.000 2.470 242 S HA 0.028 4.455 4.470 -0.072 0.000 0.225 242 S C -0.241 174.169 174.600 -0.317 0.000 1.006 242 S CA 0.054 57.937 58.200 -0.529 0.000 0.934 242 S CB 0.029 62.752 63.200 -0.795 0.000 0.778 242 S HN 0.394 nan 8.310 nan 0.000 0.517 243 W N 2.115 123.387 121.300 -0.047 0.000 2.351 243 W HA 0.394 5.028 4.660 -0.043 0.000 0.320 243 W C -2.697 173.816 176.519 -0.010 0.000 0.947 243 W CA -2.877 54.453 57.345 -0.024 0.000 1.565 243 W CB -0.638 28.805 29.460 -0.028 0.000 1.409 243 W HN 0.138 nan 8.180 nan 0.000 0.399 244 P HA -0.140 nan 4.420 nan 0.000 0.215 244 P C 0.911 178.279 177.300 0.113 0.000 1.157 244 P CA 1.735 64.901 63.100 0.110 0.000 0.863 244 P CB 0.409 32.154 31.700 0.076 0.000 0.787 245 N N -0.021 118.746 118.700 0.111 0.000 2.410 245 N HA 0.055 4.752 4.740 -0.072 0.000 0.231 245 N C 0.144 175.693 175.510 0.065 0.000 1.172 245 N CA -0.076 53.016 53.050 0.069 0.000 0.849 245 N CB -0.449 38.061 38.487 0.038 0.000 1.116 245 N HN 0.130 nan 8.380 nan 0.000 0.485 246 L N 0.660 121.953 121.223 0.117 0.000 2.426 246 L HA 0.104 4.401 4.340 -0.072 0.000 0.271 246 L C 1.148 178.061 176.870 0.071 0.000 1.169 246 L CA 0.648 55.545 54.840 0.095 0.000 0.836 246 L CB 0.625 42.798 42.059 0.190 0.000 1.112 246 L HN 0.017 nan 8.230 nan 0.000 0.465 247 R N 1.342 121.858 120.500 0.026 0.000 2.573 247 R HA 0.273 4.570 4.340 -0.072 0.000 0.224 247 R C -0.481 175.825 176.300 0.010 0.000 0.904 247 R CA -0.095 56.017 56.100 0.020 0.000 0.995 247 R CB 0.598 30.890 30.300 -0.012 0.000 1.430 247 R HN 0.692 nan 8.270 nan 0.000 0.631 248 E N 1.096 121.287 120.200 -0.014 0.000 2.260 248 E HA 0.274 4.581 4.350 -0.072 0.000 0.266 248 E C -1.837 174.750 176.600 -0.021 0.000 0.887 248 E CA -0.690 55.695 56.400 -0.026 0.000 0.777 248 E CB 1.732 31.392 29.700 -0.067 0.000 1.205 248 E HN -0.141 nan 8.360 nan 0.000 0.414 249 L N 4.377 125.614 121.223 0.022 0.000 2.388 249 L HA 0.582 4.879 4.340 -0.072 0.000 0.267 249 L C -0.623 176.262 176.870 0.026 0.000 0.995 249 L CA -0.197 54.669 54.840 0.043 0.000 0.864 249 L CB 1.425 43.589 42.059 0.174 0.000 1.216 249 L HN 0.568 nan 8.230 nan 0.000 0.430 250 G N 5.326 114.120 108.800 -0.009 0.000 2.404 250 G HA2 0.495 4.412 3.960 -0.072 0.000 0.316 250 G HA3 0.495 4.412 3.960 -0.072 0.000 0.316 250 G C 0.033 174.919 174.900 -0.022 0.000 1.074 250 G CA -0.317 44.776 45.100 -0.012 0.000 0.989 250 G HN 0.639 nan 8.290 nan 0.000 0.430 251 L N 2.269 123.468 121.223 -0.040 0.000 3.014 251 L HA 0.193 4.490 4.340 -0.072 0.000 0.263 251 L C 0.813 177.634 176.870 -0.082 0.000 1.207 251 L CA -0.424 54.339 54.840 -0.128 0.000 1.017 251 L CB -0.130 41.808 42.059 -0.202 0.000 1.360 251 L HN 0.472 nan 8.230 nan 0.000 0.560 252 N N 1.606 120.297 118.700 -0.016 0.000 2.412 252 N HA -0.039 4.658 4.740 -0.072 0.000 0.258 252 N C -0.398 175.118 175.510 0.009 0.000 1.236 252 N CA 0.107 53.172 53.050 0.025 0.000 0.882 252 N CB 0.302 38.809 38.487 0.033 0.000 1.066 252 N HN 0.152 nan 8.380 nan 0.000 0.465 253 D N 0.579 121.007 120.400 0.046 0.000 3.017 253 D HA -0.148 4.449 4.640 -0.072 0.000 0.220 253 D C -0.155 176.170 176.300 0.041 0.000 1.141 253 D CA 0.529 54.540 54.000 0.019 0.000 0.848 253 D CB -1.719 39.043 40.800 -0.064 0.000 1.102 253 D HN 0.503 nan 8.370 nan 0.000 0.427 254 C N 0.234 119.544 119.300 0.016 0.000 2.855 254 C HA 0.269 4.686 4.460 -0.072 0.000 0.279 254 C C 1.642 176.693 174.990 0.102 0.000 1.270 254 C CA -0.318 58.721 59.018 0.035 0.000 1.702 254 C CB -1.011 26.565 27.740 -0.273 0.000 1.949 254 C HN 0.595 nan 8.230 nan 0.000 0.618 255 L N 0.119 121.397 121.223 0.092 0.000 3.742 255 L HA -0.286 4.011 4.340 -0.072 0.000 0.431 255 L C 1.381 178.324 176.870 0.122 0.000 1.220 255 L CA -0.160 54.746 54.840 0.111 0.000 0.863 255 L CB -1.566 40.569 42.059 0.126 0.000 1.751 255 L HN 0.504 nan 8.230 nan 0.000 0.922 256 L N -0.217 121.047 121.223 0.068 0.000 2.089 256 L HA -0.196 4.101 4.340 -0.072 0.000 0.213 256 L C 1.366 178.304 176.870 0.112 0.000 1.079 256 L CA 1.511 56.402 54.840 0.085 0.000 0.758 256 L CB -0.395 41.672 42.059 0.014 0.000 0.891 256 L HN 0.945 nan 8.230 nan 0.000 0.433 257 S N -3.364 112.384 115.700 0.080 0.000 3.114 257 S HA -0.098 4.329 4.470 -0.072 0.000 0.851 257 S C 0.591 175.207 174.600 0.027 0.000 1.015 257 S CA -0.152 58.082 58.200 0.056 0.000 1.274 257 S CB -0.701 62.535 63.200 0.061 0.000 0.901 257 S HN 0.380 nan 8.310 nan 0.000 0.248 258 A N 3.777 126.605 122.820 0.014 0.000 1.903 258 A HA -0.176 4.101 4.320 -0.072 0.000 0.219 258 A C 2.292 179.859 177.584 -0.028 0.000 1.191 258 A CA 2.043 54.082 52.037 0.004 0.000 0.638 258 A CB -0.817 18.184 19.000 0.001 0.000 0.823 258 A HN 0.943 nan 8.150 nan 0.000 0.451 259 R N -1.051 119.398 120.500 -0.086 0.000 2.092 259 R HA -0.057 4.240 4.340 -0.072 0.000 0.231 259 R C 2.403 178.605 176.300 -0.164 0.000 1.119 259 R CA 1.076 57.061 56.100 -0.191 0.000 0.970 259 R CB -0.714 29.348 30.300 -0.397 0.000 0.864 259 R HN 0.516 nan 8.270 nan 0.000 0.440 260 G N 1.505 110.264 108.800 -0.067 0.000 2.434 260 G HA2 -0.232 3.685 3.960 -0.072 0.000 0.214 260 G HA3 -0.232 3.685 3.960 -0.072 0.000 0.214 260 G C 1.676 176.625 174.900 0.083 0.000 1.202 260 G CA 0.828 45.976 45.100 0.079 0.000 0.788 260 G HN 0.379 nan 8.290 nan 0.000 0.539 261 A N 1.351 124.208 122.820 0.061 0.000 1.917 261 A HA 0.107 4.384 4.320 -0.072 0.000 0.219 261 A C 2.848 180.471 177.584 0.065 0.000 1.182 261 A CA 2.647 54.724 52.037 0.068 0.000 0.633 261 A CB -1.018 18.013 19.000 0.053 0.000 0.819 261 A HN 0.996 nan 8.150 nan 0.000 0.448 262 A N -0.213 122.627 122.820 0.033 0.000 1.896 262 A HA -0.042 4.235 4.320 -0.072 0.000 0.220 262 A C 2.546 180.160 177.584 0.050 0.000 1.206 262 A CA 2.974 55.026 52.037 0.024 0.000 0.647 262 A CB -1.191 17.805 19.000 -0.007 0.000 0.828 262 A HN 1.234 nan 8.150 nan 0.000 0.455 263 A N -1.132 121.727 122.820 0.064 0.000 1.872 263 A HA 0.098 4.375 4.320 -0.072 0.000 0.214 263 A C 2.238 179.879 177.584 0.096 0.000 1.187 263 A CA 1.563 53.650 52.037 0.084 0.000 0.614 263 A CB -1.023 18.047 19.000 0.117 0.000 0.826 263 A HN 0.447 nan 8.150 nan 0.000 0.442 264 V N -0.226 119.759 119.914 0.119 0.000 2.282 264 V HA -0.285 3.792 4.120 -0.072 0.000 0.249 264 V C 2.591 178.835 176.094 0.250 0.000 1.057 264 V CA 2.210 64.599 62.300 0.148 0.000 1.032 264 V CB -0.834 31.101 31.823 0.187 0.000 0.645 264 V HN 0.370 nan 8.190 nan 0.000 0.447 265 V N -0.026 120.027 119.914 0.231 0.000 2.233 265 V HA -0.314 3.763 4.120 -0.072 0.000 0.247 265 V C 2.453 178.673 176.094 0.209 0.000 1.050 265 V CA 2.467 64.914 62.300 0.244 0.000 1.010 265 V CB -0.693 31.192 31.823 0.103 0.000 0.637 265 V HN 0.657 nan 8.190 nan 0.000 0.444 266 D N -0.139 120.334 120.400 0.121 0.000 2.149 266 D HA -0.237 4.360 4.640 -0.072 0.000 0.194 266 D C 2.178 178.529 176.300 0.086 0.000 1.001 266 D CA 1.881 55.932 54.000 0.085 0.000 0.849 266 D CB 0.044 40.878 40.800 0.056 0.000 0.939 266 D HN 0.412 nan 8.370 nan 0.000 0.449 267 A N 0.221 123.082 122.820 0.069 0.000 1.884 267 A HA -0.227 4.050 4.320 -0.072 0.000 0.219 267 A C 2.288 179.867 177.584 -0.009 0.000 1.197 267 A CA 1.647 53.674 52.037 -0.017 0.000 0.637 267 A CB -1.376 17.562 19.000 -0.103 0.000 0.827 267 A HN 0.312 nan 8.150 nan 0.000 0.450 268 F N 0.223 120.188 119.950 0.025 0.000 2.095 268 F HA -0.204 4.277 4.527 -0.076 0.000 0.298 268 F C 3.001 178.812 175.800 0.018 0.000 1.104 268 F CA 1.723 59.740 58.000 0.028 0.000 1.232 268 F CB -0.518 38.504 39.000 0.037 0.000 0.987 268 F HN 0.295 nan 8.300 nan 0.000 0.475 269 S N 0.152 115.985 115.700 0.222 0.000 2.409 269 S HA -0.305 4.122 4.470 -0.072 0.000 0.237 269 S C 1.919 176.568 174.600 0.081 0.000 1.060 269 S CA 2.027 60.298 58.200 0.118 0.000 1.052 269 S CB -0.346 62.902 63.200 0.080 0.000 0.871 269 S HN 0.444 nan 8.310 nan 0.000 0.465 270 K N 0.033 120.469 120.400 0.061 0.000 2.305 270 K HA 0.235 4.512 4.320 -0.072 0.000 0.199 270 K C 0.698 177.314 176.600 0.026 0.000 1.047 270 K CA -0.021 56.283 56.287 0.029 0.000 0.976 270 K CB -0.111 32.392 32.500 0.005 0.000 0.765 270 K HN 0.378 nan 8.250 nan 0.000 0.474 271 L N 1.524 122.771 121.223 0.040 0.000 2.483 271 L HA -0.010 4.287 4.340 -0.072 0.000 0.277 271 L C 0.423 177.325 176.870 0.052 0.000 1.248 271 L CA 0.491 55.353 54.840 0.036 0.000 0.825 271 L CB 0.229 42.327 42.059 0.066 0.000 1.096 271 L HN 0.159 nan 8.230 nan 0.000 0.512 272 E N 0.162 120.387 120.200 0.042 0.000 2.359 272 E HA 0.221 4.528 4.350 -0.072 0.000 0.266 272 E C -0.672 175.958 176.600 0.050 0.000 0.920 272 E CA -0.851 55.574 56.400 0.042 0.000 0.788 272 E CB 1.257 30.972 29.700 0.025 0.000 1.279 272 E HN 0.524 nan 8.360 nan 0.000 0.438 273 N N 1.574 120.301 118.700 0.046 0.000 2.698 273 N HA -0.217 4.480 4.740 -0.072 0.000 0.258 273 N C -0.663 174.885 175.510 0.064 0.000 0.978 273 N CA 0.823 53.901 53.050 0.047 0.000 0.777 273 N CB -1.124 37.386 38.487 0.038 0.000 0.907 273 N HN 0.455 nan 8.380 nan 0.000 0.543 274 I N -0.054 120.565 120.570 0.081 0.000 2.494 274 I HA 0.040 4.167 4.170 -0.072 0.000 0.289 274 I C 1.682 177.853 176.117 0.090 0.000 1.106 274 I CA 0.308 61.675 61.300 0.112 0.000 1.369 274 I CB 0.574 38.663 38.000 0.149 0.000 1.410 274 I HN 0.220 nan 8.210 nan 0.000 0.523 275 G N 6.861 115.714 108.800 0.088 0.000 3.371 275 G HA2 0.137 4.054 3.960 -0.072 0.000 0.248 275 G HA3 0.137 4.054 3.960 -0.072 0.000 0.248 275 G C 0.370 175.312 174.900 0.071 0.000 1.161 275 G CA -0.325 44.814 45.100 0.066 0.000 0.796 275 G HN 0.420 nan 8.290 nan 0.000 0.539 276 L N 0.257 121.540 121.223 0.101 0.000 2.543 276 L HA 0.086 4.383 4.340 -0.072 0.000 0.285 276 L C 1.134 178.040 176.870 0.059 0.000 1.236 276 L CA 0.949 55.850 54.840 0.102 0.000 0.871 276 L CB 0.812 42.954 42.059 0.138 0.000 1.121 276 L HN 0.233 nan 8.230 nan 0.000 0.501 277 Q N 1.043 120.873 119.800 0.050 0.000 2.179 277 Q HA 0.170 4.467 4.340 -0.072 0.000 0.244 277 Q C -0.593 175.453 176.000 0.076 0.000 0.808 277 Q CA 0.482 56.313 55.803 0.048 0.000 0.955 277 Q CB 0.933 29.692 28.738 0.035 0.000 1.141 277 Q HN 0.803 nan 8.270 nan 0.000 0.485 278 T N -0.515 114.072 114.554 0.055 0.000 3.798 278 T HA 0.370 4.677 4.350 -0.072 0.000 0.339 278 T C -2.140 172.584 174.700 0.040 0.000 0.967 278 T CA -0.611 61.530 62.100 0.069 0.000 1.046 278 T CB 0.828 69.672 68.868 -0.041 0.000 1.092 278 T HN 0.073 nan 8.240 nan 0.000 0.465 279 L N 5.041 126.294 121.223 0.050 0.000 2.298 279 L HA 0.708 5.005 4.340 -0.072 0.000 0.284 279 L C -0.243 176.655 176.870 0.046 0.000 1.013 279 L CA -0.367 54.492 54.840 0.031 0.000 0.824 279 L CB 0.985 43.020 42.059 -0.041 0.000 1.221 279 L HN 0.666 nan 8.230 nan 0.000 0.418 280 R N 6.142 126.666 120.500 0.041 0.000 2.215 280 R HA 0.407 4.704 4.340 -0.072 0.000 0.337 280 R C -0.257 176.068 176.300 0.042 0.000 1.010 280 R CA -0.255 55.872 56.100 0.045 0.000 0.871 280 R CB 0.764 31.080 30.300 0.026 0.000 1.134 280 R HN 0.726 nan 8.270 nan 0.000 0.477 281 L N 2.530 123.788 121.223 0.058 0.000 3.066 281 L HA 0.177 4.474 4.340 -0.072 0.000 0.265 281 L C 0.541 177.460 176.870 0.081 0.000 1.232 281 L CA -0.102 54.771 54.840 0.055 0.000 1.031 281 L CB 0.320 42.411 42.059 0.054 0.000 1.379 281 L HN 0.513 nan 8.230 nan 0.000 0.563 282 Q N -0.530 119.337 119.800 0.112 0.000 2.726 282 Q HA -0.074 4.223 4.340 -0.072 0.000 0.242 282 Q C -0.314 175.826 176.000 0.233 0.000 1.130 282 Q CA 0.029 55.942 55.803 0.184 0.000 1.031 282 Q CB 0.085 29.012 28.738 0.314 0.000 1.326 282 Q HN 0.108 nan 8.270 nan 0.000 0.572 283 Y N 0.497 120.797 120.300 -0.000 0.000 2.996 283 Y HA -0.271 4.238 4.550 -0.069 0.000 0.221 283 Y C 0.350 176.253 175.900 0.004 0.000 1.054 283 Y CA 0.507 58.605 58.100 -0.002 0.000 0.810 283 Y CB -1.514 36.944 38.460 -0.002 0.000 1.079 283 Y HN 0.477 nan 8.280 nan 0.000 0.453 284 N N 0.619 119.378 118.700 0.098 0.000 2.238 284 N HA 0.067 4.764 4.740 -0.072 0.000 0.235 284 N C 0.304 175.851 175.510 0.061 0.000 1.209 284 N CA 0.481 53.576 53.050 0.074 0.000 0.879 284 N CB 0.404 38.917 38.487 0.043 0.000 1.136 284 N HN 0.594 nan 8.380 nan 0.000 0.517 285 E N 0.025 120.252 120.200 0.045 0.000 3.170 285 E HA -0.209 4.098 4.350 -0.072 0.000 0.284 285 E C -0.283 176.350 176.600 0.055 0.000 0.967 285 E CA 0.421 56.843 56.400 0.037 0.000 0.919 285 E CB -1.635 28.090 29.700 0.042 0.000 1.469 285 E HN 0.458 nan 8.360 nan 0.000 0.444 286 I N 1.713 122.329 120.570 0.078 0.000 2.741 286 I HA -0.070 4.057 4.170 -0.072 0.000 0.288 286 I C 1.067 177.273 176.117 0.149 0.000 1.192 286 I CA 1.044 62.404 61.300 0.101 0.000 1.426 286 I CB 0.125 38.197 38.000 0.121 0.000 1.367 286 I HN 0.109 nan 8.210 nan 0.000 0.563 287 E N 4.513 124.767 120.200 0.090 0.000 2.283 287 E HA 0.132 4.439 4.350 -0.072 0.000 0.267 287 E C 0.917 177.537 176.600 0.034 0.000 1.045 287 E CA -0.716 55.742 56.400 0.096 0.000 0.884 287 E CB 1.297 31.026 29.700 0.048 0.000 1.106 287 E HN 0.499 nan 8.360 nan 0.000 0.408 288 L N 2.753 123.999 121.223 0.038 0.000 2.030 288 L HA -0.316 3.981 4.340 -0.072 0.000 0.222 288 L C 0.892 177.679 176.870 -0.138 0.000 1.082 288 L CA 2.337 57.109 54.840 -0.114 0.000 0.785 288 L CB -0.749 41.298 42.059 -0.019 0.000 0.895 288 L HN 0.707 nan 8.230 nan 0.000 0.439 289 D N -0.076 120.283 120.400 -0.068 0.000 2.190 289 D HA -0.175 4.422 4.640 -0.072 0.000 0.200 289 D C 2.198 178.456 176.300 -0.071 0.000 0.992 289 D CA 1.662 55.625 54.000 -0.062 0.000 0.854 289 D CB -0.021 40.759 40.800 -0.033 0.000 0.936 289 D HN 0.570 nan 8.370 nan 0.000 0.462 290 A N 0.028 122.807 122.820 -0.068 0.000 1.874 290 A HA -0.061 4.216 4.320 -0.072 0.000 0.214 290 A C 2.332 179.851 177.584 -0.107 0.000 1.189 290 A CA 0.862 52.864 52.037 -0.059 0.000 0.615 290 A CB -0.600 18.385 19.000 -0.025 0.000 0.830 290 A HN 0.139 nan 8.150 nan 0.000 0.443 291 V N 0.513 120.311 119.914 -0.194 0.000 2.469 291 V HA -0.261 3.816 4.120 -0.072 0.000 0.251 291 V C 2.594 178.537 176.094 -0.252 0.000 1.064 291 V CA 1.932 64.050 62.300 -0.303 0.000 1.066 291 V CB -1.010 30.389 31.823 -0.705 0.000 0.667 291 V HN 0.431 nan 8.190 nan 0.000 0.461 292 R N 0.444 120.817 120.500 -0.212 0.000 2.082 292 R HA -0.141 4.156 4.340 -0.072 0.000 0.234 292 R C 2.466 178.696 176.300 -0.116 0.000 1.136 292 R CA 2.184 58.190 56.100 -0.157 0.000 0.935 292 R CB -1.122 29.108 30.300 -0.117 0.000 0.842 292 R HN 0.551 nan 8.270 nan 0.000 0.430 293 T N 2.302 116.803 114.554 -0.089 0.000 2.777 293 T HA -0.129 4.178 4.350 -0.072 0.000 0.266 293 T C 1.816 176.478 174.700 -0.062 0.000 1.040 293 T CA 1.012 63.077 62.100 -0.059 0.000 1.141 293 T CB -0.330 68.519 68.868 -0.032 0.000 0.868 293 T HN 0.094 nan 8.240 nan 0.000 0.444 294 L N 1.897 123.073 121.223 -0.077 0.000 2.081 294 L HA -0.091 4.206 4.340 -0.072 0.000 0.212 294 L C 2.223 179.032 176.870 -0.101 0.000 1.080 294 L CA 1.854 56.642 54.840 -0.086 0.000 0.754 294 L CB -0.705 41.295 42.059 -0.097 0.000 0.893 294 L HN 0.109 nan 8.230 nan 0.000 0.433 295 K N -0.693 119.635 120.400 -0.121 0.000 1.969 295 K HA -0.249 4.028 4.320 -0.072 0.000 0.216 295 K C 2.123 178.661 176.600 -0.104 0.000 1.048 295 K CA 2.557 58.764 56.287 -0.134 0.000 0.948 295 K CB -0.791 31.615 32.500 -0.157 0.000 0.726 295 K HN 0.587 nan 8.250 nan 0.000 0.442 296 T N -0.380 114.123 114.554 -0.086 0.000 2.721 296 T HA -0.153 4.154 4.350 -0.072 0.000 0.268 296 T C 2.054 176.729 174.700 -0.042 0.000 1.038 296 T CA 1.998 64.061 62.100 -0.061 0.000 1.145 296 T CB -0.680 68.159 68.868 -0.048 0.000 0.858 296 T HN 0.097 nan 8.240 nan 0.000 0.459 297 V N 1.404 121.295 119.914 -0.038 0.000 2.295 297 V HA -0.058 4.019 4.120 -0.072 0.000 0.246 297 V C 2.777 178.857 176.094 -0.024 0.000 1.049 297 V CA 1.921 64.210 62.300 -0.018 0.000 1.024 297 V CB -0.606 31.212 31.823 -0.008 0.000 0.648 297 V HN 0.555 nan 8.190 nan 0.000 0.447 298 I N 0.299 120.840 120.570 -0.048 0.000 2.264 298 I HA -0.280 3.847 4.170 -0.072 0.000 0.248 298 I C 2.304 178.426 176.117 0.009 0.000 1.111 298 I CA 2.105 63.392 61.300 -0.022 0.000 1.382 298 I CB -0.421 37.574 38.000 -0.009 0.000 1.060 298 I HN 0.421 nan 8.210 nan 0.000 0.418 299 D N 0.808 121.194 120.400 -0.023 0.000 2.075 299 D HA -0.177 4.420 4.640 -0.072 0.000 0.196 299 D C 2.116 178.415 176.300 -0.000 0.000 0.985 299 D CA 1.559 55.547 54.000 -0.019 0.000 0.834 299 D CB 0.055 40.823 40.800 -0.053 0.000 0.987 299 D HN 0.293 nan 8.370 nan 0.000 0.452 300 E N -0.409 119.788 120.200 -0.005 0.000 2.028 300 E HA -0.113 4.194 4.350 -0.072 0.000 0.191 300 E C 1.705 178.315 176.600 0.017 0.000 0.988 300 E CA 0.967 57.370 56.400 0.005 0.000 0.799 300 E CB 0.071 29.772 29.700 0.002 0.000 0.755 300 E HN 0.187 nan 8.360 nan 0.000 0.447 301 K N -0.469 119.945 120.400 0.024 0.000 2.358 301 K HA 0.254 4.531 4.320 -0.072 0.000 0.200 301 K C 0.465 177.093 176.600 0.047 0.000 1.030 301 K CA 0.032 56.342 56.287 0.039 0.000 1.097 301 K CB 0.754 33.286 32.500 0.052 0.000 0.862 301 K HN -0.007 nan 8.250 nan 0.000 0.534 302 M N 2.048 121.671 119.600 0.038 0.000 3.136 302 M HA 0.162 4.599 4.480 -0.072 0.000 0.240 302 M C -1.904 174.425 176.300 0.049 0.000 1.138 302 M CA -1.450 53.875 55.300 0.042 0.000 0.866 302 M CB 0.809 33.418 32.600 0.015 0.000 1.340 302 M HN -0.151 nan 8.290 nan 0.000 0.539 303 P HA -0.168 nan 4.420 nan 0.000 0.222 303 P C 0.082 177.402 177.300 0.033 0.000 1.142 303 P CA 1.441 64.566 63.100 0.041 0.000 0.788 303 P CB 0.187 31.906 31.700 0.033 0.000 0.767 304 D N -1.090 119.328 120.400 0.030 0.000 2.398 304 D HA 0.079 4.676 4.640 -0.072 0.000 0.210 304 D C 0.692 176.993 176.300 0.001 0.000 1.094 304 D CA -0.400 53.610 54.000 0.016 0.000 0.839 304 D CB 0.041 40.855 40.800 0.023 0.000 0.963 304 D HN 0.118 nan 8.370 nan 0.000 0.506 305 L N 1.623 122.847 121.223 0.002 0.000 2.559 305 L HA -0.038 4.259 4.340 -0.072 0.000 0.274 305 L C 0.896 177.662 176.870 -0.174 0.000 1.205 305 L CA 0.630 55.450 54.840 -0.034 0.000 0.907 305 L CB 0.241 42.310 42.059 0.017 0.000 1.153 305 L HN -0.044 nan 8.230 nan 0.000 0.490 306 L N 4.703 125.854 121.223 -0.120 0.000 2.717 306 L HA 0.299 4.596 4.340 -0.072 0.000 0.239 306 L C -0.471 176.074 176.870 -0.543 0.000 1.086 306 L CA -0.064 54.610 54.840 -0.278 0.000 0.897 306 L CB 0.027 42.112 42.059 0.044 0.000 1.214 306 L HN 0.370 nan 8.230 nan 0.000 0.508 307 F N 0.567 120.373 119.950 -0.239 0.000 2.569 307 F HA 0.638 5.129 4.527 -0.059 0.000 0.312 307 F C -0.541 175.204 175.800 -0.091 0.000 1.109 307 F CA -0.809 57.091 58.000 -0.168 0.000 0.919 307 F CB 2.167 41.110 39.000 -0.095 0.000 1.211 307 F HN -0.338 nan 8.300 nan 0.000 0.446 308 L N 2.071 123.368 121.223 0.122 0.000 2.350 308 L HA 0.719 5.016 4.340 -0.072 0.000 0.260 308 L C -1.425 175.534 176.870 0.148 0.000 1.015 308 L CA -0.499 54.429 54.840 0.147 0.000 0.821 308 L CB 2.508 44.702 42.059 0.226 0.000 1.370 308 L HN 0.675 nan 8.230 nan 0.000 0.416 309 E N 4.066 124.341 120.200 0.125 0.000 2.378 309 E HA 0.322 4.629 4.350 -0.072 0.000 0.282 309 E C -0.711 175.957 176.600 0.113 0.000 0.910 309 E CA -0.018 56.453 56.400 0.118 0.000 0.816 309 E CB 1.349 31.115 29.700 0.110 0.000 1.359 309 E HN 0.567 nan 8.360 nan 0.000 0.397 310 L N 1.414 122.713 121.223 0.126 0.000 2.966 310 L HA 0.208 4.505 4.340 -0.072 0.000 0.262 310 L C 0.583 177.472 176.870 0.032 0.000 1.165 310 L CA -0.339 54.592 54.840 0.151 0.000 0.978 310 L CB 0.215 42.462 42.059 0.313 0.000 1.337 310 L HN 0.335 nan 8.230 nan 0.000 0.563 311 N N 1.637 120.333 118.700 -0.008 0.000 2.292 311 N HA 0.161 4.858 4.740 -0.072 0.000 0.258 311 N C 1.214 176.518 175.510 -0.343 0.000 1.261 311 N CA 1.692 54.662 53.050 -0.134 0.000 0.845 311 N CB 0.723 39.193 38.487 -0.029 0.000 1.064 311 N HN 0.347 nan 8.380 nan 0.000 0.471 312 G N 2.339 110.797 108.800 -0.570 0.000 2.213 312 G HA2 -0.247 3.670 3.960 -0.072 0.000 0.226 312 G HA3 -0.247 3.670 3.960 -0.072 0.000 0.226 312 G C 0.388 174.910 174.900 -0.630 0.000 0.992 312 G CA -0.012 44.477 45.100 -1.018 0.000 0.632 312 G HN 0.662 nan 8.290 nan 0.000 0.511 313 N N 0.015 118.469 118.700 -0.411 0.000 2.332 313 N HA 0.313 5.010 4.740 -0.072 0.000 0.285 313 N C 0.444 175.817 175.510 -0.230 0.000 1.292 313 N CA -0.170 52.750 53.050 -0.217 0.000 0.947 313 N CB 0.097 38.588 38.487 0.006 0.000 1.084 313 N HN 0.138 nan 8.380 nan 0.000 0.529 314 R N 0.774 121.244 120.500 -0.050 0.000 4.017 314 R HA 0.222 4.519 4.340 -0.072 0.000 0.272 314 R C -1.046 175.317 176.300 0.106 0.000 1.516 314 R CA -0.177 55.914 56.100 -0.015 0.000 1.519 314 R CB -0.787 29.529 30.300 0.027 0.000 1.422 314 R HN 0.400 nan 8.270 nan 0.000 0.719 315 F N -2.912 117.008 119.950 -0.049 0.000 2.639 315 F HA 0.271 4.754 4.527 -0.073 0.000 0.320 315 F C -0.502 175.272 175.800 -0.044 0.000 1.128 315 F CA -1.126 56.849 58.000 -0.041 0.000 1.037 315 F CB 0.772 39.748 39.000 -0.039 0.000 1.288 315 F HN -0.139 nan 8.300 nan 0.000 0.463 316 S N 2.146 117.893 115.700 0.078 0.000 2.558 316 S HA -0.028 4.399 4.470 -0.072 0.000 0.293 316 S C 1.242 175.859 174.600 0.029 0.000 1.292 316 S CA 0.179 58.379 58.200 0.001 0.000 1.063 316 S CB 0.515 63.737 63.200 0.037 0.000 0.831 316 S HN 0.888 nan 8.310 nan 0.000 0.499 317 E N 2.731 122.892 120.200 -0.064 0.000 2.333 317 E HA -0.139 4.168 4.350 -0.072 0.000 0.198 317 E C 1.242 177.868 176.600 0.044 0.000 1.007 317 E CA 1.047 57.431 56.400 -0.026 0.000 0.845 317 E CB 0.117 29.781 29.700 -0.060 0.000 0.766 317 E HN 0.704 nan 8.360 nan 0.000 0.507 318 E N 0.736 120.960 120.200 0.041 0.000 2.021 318 E HA -0.064 4.243 4.350 -0.072 0.000 0.189 318 E C 0.138 176.770 176.600 0.053 0.000 0.980 318 E CA 0.174 56.596 56.400 0.036 0.000 0.803 318 E CB -0.524 29.188 29.700 0.020 0.000 0.766 318 E HN 0.199 nan 8.360 nan 0.000 0.449 319 D N 2.802 123.248 120.400 0.076 0.000 3.360 319 D HA -0.149 4.448 4.640 -0.072 0.000 0.192 319 D C 0.854 177.167 176.300 0.022 0.000 1.037 319 D CA 0.514 54.550 54.000 0.061 0.000 0.720 319 D CB 0.288 41.153 40.800 0.109 0.000 1.140 319 D HN 0.087 nan 8.370 nan 0.000 0.529 320 D N 1.911 122.306 120.400 -0.008 0.000 2.303 320 D HA -0.249 4.348 4.640 -0.072 0.000 0.190 320 D C 2.276 178.544 176.300 -0.053 0.000 1.011 320 D CA 2.445 56.427 54.000 -0.030 0.000 0.860 320 D CB -0.562 40.216 40.800 -0.038 0.000 0.961 320 D HN 0.481 nan 8.370 nan 0.000 0.453 321 V N 0.182 120.044 119.914 -0.086 0.000 2.311 321 V HA -0.332 3.745 4.120 -0.072 0.000 0.256 321 V C 2.534 178.553 176.094 -0.124 0.000 1.077 321 V CA 2.328 64.547 62.300 -0.135 0.000 1.067 321 V CB -1.328 30.362 31.823 -0.221 0.000 0.659 321 V HN 0.115 nan 8.190 nan 0.000 0.451 322 V N 1.056 120.930 119.914 -0.067 0.000 2.215 322 V HA -0.329 3.748 4.120 -0.072 0.000 0.249 322 V C 2.638 178.699 176.094 -0.056 0.000 1.054 322 V CA 2.748 65.038 62.300 -0.017 0.000 1.012 322 V CB -1.148 30.719 31.823 0.073 0.000 0.639 322 V HN 0.613 nan 8.190 nan 0.000 0.448 323 D N -0.460 119.915 120.400 -0.042 0.000 2.133 323 D HA -0.212 4.385 4.640 -0.072 0.000 0.195 323 D C 2.176 178.421 176.300 -0.092 0.000 0.997 323 D CA 1.631 55.599 54.000 -0.054 0.000 0.840 323 D CB -0.217 40.561 40.800 -0.037 0.000 0.947 323 D HN 0.618 nan 8.370 nan 0.000 0.452 324 E N 0.176 120.313 120.200 -0.104 0.000 2.118 324 E HA -0.142 4.165 4.350 -0.072 0.000 0.195 324 E C 2.350 178.829 176.600 -0.202 0.000 0.992 324 E CA 0.478 56.800 56.400 -0.130 0.000 0.804 324 E CB 0.028 29.656 29.700 -0.119 0.000 0.741 324 E HN 0.347 nan 8.360 nan 0.000 0.458 325 I N 0.602 121.026 120.570 -0.242 0.000 2.193 325 I HA -0.232 3.895 4.170 -0.072 0.000 0.240 325 I C 2.504 178.281 176.117 -0.565 0.000 1.084 325 I CA 0.799 61.850 61.300 -0.415 0.000 1.365 325 I CB -0.172 37.634 38.000 -0.323 0.000 1.064 325 I HN -0.005 nan 8.210 nan 0.000 0.410 326 R N 0.526 120.844 120.500 -0.303 0.000 2.117 326 R HA -0.224 4.073 4.340 -0.072 0.000 0.243 326 R C 2.146 178.351 176.300 -0.159 0.000 1.143 326 R CA 1.328 57.326 56.100 -0.170 0.000 0.968 326 R CB -0.629 29.641 30.300 -0.050 0.000 0.863 326 R HN 0.454 nan 8.270 nan 0.000 0.444 327 E N 1.133 121.234 120.200 -0.164 0.000 2.077 327 E HA -0.126 4.181 4.350 -0.072 0.000 0.193 327 E C 2.020 178.541 176.600 -0.132 0.000 0.989 327 E CA 1.174 57.506 56.400 -0.114 0.000 0.800 327 E CB 0.025 29.666 29.700 -0.099 0.000 0.746 327 E HN 0.082 nan 8.360 nan 0.000 0.452 328 V N 0.871 120.637 119.914 -0.247 0.000 2.324 328 V HA -0.267 3.810 4.120 -0.072 0.000 0.250 328 V C 2.392 178.442 176.094 -0.072 0.000 1.060 328 V CA 2.107 64.276 62.300 -0.219 0.000 1.042 328 V CB -0.855 30.754 31.823 -0.356 0.000 0.650 328 V HN 0.253 nan 8.190 nan 0.000 0.450 329 F N 0.238 120.160 119.950 -0.048 0.000 2.259 329 F HA -0.125 4.360 4.527 -0.070 0.000 0.298 329 F C 2.638 178.408 175.800 -0.050 0.000 1.088 329 F CA 0.851 58.817 58.000 -0.056 0.000 1.358 329 F CB -0.342 38.613 39.000 -0.074 0.000 1.040 329 F HN 0.105 nan 8.300 nan 0.000 0.505 330 S N -0.061 115.707 115.700 0.114 0.000 2.348 330 S HA -0.177 4.250 4.470 -0.072 0.000 0.221 330 S C 2.026 176.647 174.600 0.034 0.000 1.033 330 S CA 1.868 60.100 58.200 0.054 0.000 1.010 330 S CB -0.755 62.455 63.200 0.017 0.000 0.891 330 S HN 0.313 nan 8.310 nan 0.000 0.442 331 T N 2.341 116.907 114.554 0.019 0.000 2.737 331 T HA -0.108 4.199 4.350 -0.072 0.000 0.269 331 T C 1.853 176.566 174.700 0.023 0.000 1.040 331 T CA 1.243 63.350 62.100 0.011 0.000 1.142 331 T CB -0.209 68.657 68.868 -0.003 0.000 0.861 331 T HN 0.357 nan 8.240 nan 0.000 0.456 332 R N 0.022 120.550 120.500 0.046 0.000 2.119 332 R HA 0.149 4.446 4.340 -0.072 0.000 0.222 332 R C 2.223 178.542 176.300 0.031 0.000 1.088 332 R CA 0.833 56.962 56.100 0.048 0.000 0.984 332 R CB -0.183 30.169 30.300 0.086 0.000 0.884 332 R HN 0.514 nan 8.270 nan 0.000 0.447 333 G N 1.020 109.840 108.800 0.033 0.000 2.199 333 G HA2 -0.324 3.593 3.960 -0.072 0.000 0.254 333 G HA3 -0.324 3.593 3.960 -0.072 0.000 0.254 333 G C 0.213 175.104 174.900 -0.014 0.000 0.982 333 G CA 0.279 45.384 45.100 0.009 0.000 0.632 333 G HN 0.380 nan 8.290 nan 0.000 0.529 334 R N -0.104 120.387 120.500 -0.016 0.000 2.502 334 R HA 0.594 4.891 4.340 -0.072 0.000 0.298 334 R C 0.061 176.252 176.300 -0.182 0.000 1.018 334 R CA 0.308 56.354 56.100 -0.091 0.000 0.899 334 R CB 1.019 31.277 30.300 -0.071 0.000 1.181 334 R HN 1.300 nan 8.270 nan 0.000 0.444 335 G N 1.865 110.430 108.800 -0.392 0.000 2.320 335 G HA2 0.255 4.172 3.960 -0.072 0.000 0.297 335 G HA3 0.255 4.172 3.960 -0.072 0.000 0.297 335 G C -1.760 172.613 174.900 -0.878 0.000 1.344 335 G CA -0.608 43.861 45.100 -1.052 0.000 0.851 335 G HN 0.464 nan 8.290 nan 0.000 0.567 336 E N -0.576 118.931 120.200 -1.155 0.000 3.311 336 E HA 0.252 4.559 4.350 -0.072 0.000 0.384 336 E C -1.791 174.748 176.600 -0.101 0.000 0.981 336 E CA -0.708 55.454 56.400 -0.397 0.000 0.754 336 E CB 1.128 30.476 29.700 -0.586 0.000 1.369 336 E HN 0.719 nan 8.360 nan 0.000 0.448 337 L N 4.159 125.518 121.223 0.226 0.000 2.399 337 L HA 0.440 4.737 4.340 -0.072 0.000 0.266 337 L C 0.010 176.946 176.870 0.109 0.000 1.114 337 L CA 0.068 55.042 54.840 0.224 0.000 0.804 337 L CB 0.870 43.062 42.059 0.222 0.000 1.146 337 L HN 0.574 nan 8.230 nan 0.000 0.451 338 D N 2.213 122.678 120.400 0.108 0.000 2.433 338 D HA 0.101 4.698 4.640 -0.072 0.000 0.255 338 D C -0.745 175.594 176.300 0.065 0.000 1.226 338 D CA -0.433 53.618 54.000 0.085 0.000 1.015 338 D CB 0.393 41.251 40.800 0.096 0.000 1.091 338 D HN 0.414 nan 8.370 nan 0.000 0.527 339 E N 0.194 120.424 120.200 0.049 0.000 2.194 339 E HA 0.175 4.482 4.350 -0.072 0.000 0.284 339 E C -0.090 176.517 176.600 0.011 0.000 1.035 339 E CA -0.320 56.098 56.400 0.030 0.000 0.836 339 E CB 1.152 30.867 29.700 0.025 0.000 1.070 339 E HN 0.357 nan 8.360 nan 0.000 0.401 340 L N 3.120 124.338 121.223 -0.009 0.000 2.873 340 L HA 0.090 4.387 4.340 -0.072 0.000 0.236 340 L C 0.481 177.300 176.870 -0.086 0.000 1.375 340 L CA -0.262 54.537 54.840 -0.068 0.000 1.239 340 L CB -0.922 41.079 42.059 -0.097 0.000 1.603 340 L HN 0.262 nan 8.230 nan 0.000 0.430 341 D N -1.793 118.576 120.400 -0.052 0.000 2.519 341 D HA -0.019 4.578 4.640 -0.072 0.000 0.238 341 D C 0.406 176.672 176.300 -0.057 0.000 1.192 341 D CA 0.021 53.994 54.000 -0.045 0.000 0.835 341 D CB 0.242 41.034 40.800 -0.014 0.000 0.975 341 D HN 0.299 nan 8.370 nan 0.000 0.490 342 D N -0.695 119.638 120.400 -0.112 0.000 2.936 342 D HA 0.015 4.612 4.640 -0.072 0.000 0.297 342 D C -0.263 175.905 176.300 -0.220 0.000 1.677 342 D CA -0.392 53.537 54.000 -0.119 0.000 0.821 342 D CB 0.094 40.865 40.800 -0.048 0.000 1.358 342 D HN -0.122 nan 8.370 nan 0.000 0.448 343 M N 1.229 120.675 119.600 -0.258 0.000 2.234 343 M HA 0.058 4.495 4.480 -0.072 0.000 0.326 343 M C 0.825 176.987 176.300 -0.230 0.000 1.077 343 M CA 0.609 55.715 55.300 -0.323 0.000 1.052 343 M CB -0.236 32.153 32.600 -0.352 0.000 1.607 343 M HN 0.218 nan 8.290 nan 0.000 0.445 344 E N 1.737 121.799 120.200 -0.229 0.000 2.374 344 E HA 0.140 4.447 4.350 -0.072 0.000 0.260 344 E C -0.224 176.321 176.600 -0.091 0.000 1.101 344 E CA -0.291 56.030 56.400 -0.132 0.000 0.907 344 E CB 0.750 30.387 29.700 -0.107 0.000 1.014 344 E HN 0.475 nan 8.360 nan 0.000 0.427 345 E N 0.000 120.169 120.200 -0.051 0.000 2.725 345 E HA 0.000 4.307 4.350 -0.072 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