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 1rxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDVIMTGEL LKTVTRAIVA LVSEARIHFL EKGLHSRAVD PANVAMVIVD DATA SEQUENCE IPKDSFEVYN IDEEKTIGVD MDRIFDISKS ISTKDLVELI VEDESTLKVK DATA SEQUENCE FGSVEYKVAL IDPSAIRKEP RIPELELPAK IVMDAGEFKK AIAAADKISD DATA SEQUENCE QVIFRSDKEG FRIEAKGDVD SIVFHMTETE LIEFNGGEAR SMFSVDYLKE DATA SEQUENCE FCKVAGSGDL LTIHLGTNYP VRLVFELVGG RAKVEYILAP RIESE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.104 0.000 1.302 2 I N 2.478 122.876 120.570 -0.286 0.000 2.906 2 I HA -0.088 4.081 4.170 -0.000 0.000 0.302 2 I C 0.368 176.305 176.117 -0.300 0.000 1.220 2 I CA 1.121 62.175 61.300 -0.409 0.000 1.441 2 I CB 0.146 37.731 38.000 -0.692 0.000 1.336 2 I HN 0.546 nan 8.210 nan 0.000 0.565 3 D N 6.580 126.809 120.400 -0.284 0.000 2.411 3 D HA 0.368 5.007 4.640 -0.000 0.000 0.239 3 D C -0.832 175.385 176.300 -0.140 0.000 1.307 3 D CA -0.440 53.464 54.000 -0.161 0.000 0.930 3 D CB 0.925 41.655 40.800 -0.115 0.000 1.395 3 D HN 0.285 nan 8.370 nan 0.000 0.536 4 V N 0.318 120.191 119.914 -0.067 0.000 2.994 4 V HA 0.764 4.884 4.120 -0.000 0.000 0.318 4 V C -0.249 175.982 176.094 0.228 0.000 1.085 4 V CA -0.641 61.690 62.300 0.052 0.000 0.998 4 V CB 1.961 33.819 31.823 0.058 0.000 1.063 4 V HN 0.403 nan 8.190 nan 0.000 0.447 5 I N 4.405 125.200 120.570 0.375 0.000 2.571 5 I HA 0.464 4.634 4.170 -0.000 0.000 0.286 5 I C -0.274 176.058 176.117 0.358 0.000 1.134 5 I CA -0.395 61.089 61.300 0.306 0.000 1.052 5 I CB 1.863 39.979 38.000 0.192 0.000 1.237 5 I HN 0.860 nan 8.210 nan 0.000 0.435 6 M N 3.300 123.041 119.600 0.235 0.000 2.755 6 M HA 0.656 5.135 4.480 -0.000 0.000 0.298 6 M C -0.169 176.145 176.300 0.024 0.000 1.251 6 M CA -0.617 54.708 55.300 0.041 0.000 0.817 6 M CB 1.897 34.412 32.600 -0.142 0.000 1.760 6 M HN 0.446 nan 8.290 nan 0.000 0.473 7 T N -1.623 112.911 114.554 -0.034 0.000 2.816 7 T HA 0.434 4.784 4.350 -0.000 0.000 0.282 7 T C 1.108 175.791 174.700 -0.029 0.000 0.993 7 T CA -0.119 61.970 62.100 -0.017 0.000 0.994 7 T CB 0.898 69.748 68.868 -0.031 0.000 1.025 7 T HN 0.835 nan 8.240 nan 0.000 0.529 8 G N -0.578 108.206 108.800 -0.027 0.000 2.404 8 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 8 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 8 G C 1.235 176.100 174.900 -0.058 0.000 1.174 8 G CA 0.707 45.775 45.100 -0.054 0.000 0.780 8 G HN 0.930 nan 8.290 nan 0.000 0.537 9 E N -0.283 119.889 120.200 -0.046 0.000 2.267 9 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 9 E C 2.302 178.872 176.600 -0.050 0.000 0.998 9 E CA 0.573 56.948 56.400 -0.042 0.000 0.830 9 E CB -0.108 29.573 29.700 -0.033 0.000 0.751 9 E HN 0.343 nan 8.360 nan 0.000 0.491 10 L N 0.498 121.679 121.223 -0.069 0.000 2.044 10 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 10 L C 2.287 179.107 176.870 -0.083 0.000 1.075 10 L CA 1.134 55.914 54.840 -0.101 0.000 0.747 10 L CB -0.557 41.403 42.059 -0.164 0.000 0.903 10 L HN 0.251 nan 8.230 nan 0.000 0.435 11 L N -0.465 120.721 121.223 -0.060 0.000 2.056 11 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 11 L C 2.360 179.229 176.870 -0.002 0.000 1.078 11 L CA 1.742 56.569 54.840 -0.022 0.000 0.749 11 L CB -0.702 41.353 42.059 -0.007 0.000 0.901 11 L HN 0.211 nan 8.230 nan 0.000 0.433 12 K N -1.381 119.011 120.400 -0.015 0.000 2.209 12 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 12 K C 1.782 178.413 176.600 0.051 0.000 1.048 12 K CA 1.634 57.935 56.287 0.022 0.000 0.940 12 K CB -0.276 32.215 32.500 -0.016 0.000 0.729 12 K HN 0.396 nan 8.250 nan 0.000 0.451 13 T N 0.849 115.406 114.554 0.005 0.000 2.809 13 T HA -0.080 4.270 4.350 -0.000 0.000 0.260 13 T C 2.146 176.835 174.700 -0.019 0.000 1.039 13 T CA 1.374 63.469 62.100 -0.009 0.000 1.141 13 T CB -0.158 68.686 68.868 -0.039 0.000 0.869 13 T HN 0.154 nan 8.240 nan 0.000 0.437 14 V N 1.819 121.715 119.914 -0.030 0.000 2.283 14 V HA -0.136 3.983 4.120 -0.000 0.000 0.243 14 V C 2.805 178.887 176.094 -0.019 0.000 1.039 14 V CA 2.031 64.303 62.300 -0.046 0.000 1.016 14 V CB -2.147 29.643 31.823 -0.056 0.000 0.650 14 V HN 0.615 nan 8.190 nan 0.000 0.449 15 T N 0.324 114.896 114.554 0.031 0.000 2.737 15 T HA -0.329 4.020 4.350 -0.000 0.000 0.269 15 T C 2.038 176.733 174.700 -0.008 0.000 1.040 15 T CA 2.175 64.316 62.100 0.068 0.000 1.142 15 T CB -0.650 68.326 68.868 0.181 0.000 0.861 15 T HN 0.709 nan 8.240 nan 0.000 0.456 16 R N 1.660 122.169 120.500 0.015 0.000 2.062 16 R HA 0.202 4.542 4.340 -0.000 0.000 0.229 16 R C 2.723 178.946 176.300 -0.128 0.000 1.128 16 R CA 1.333 57.336 56.100 -0.161 0.000 0.960 16 R CB -0.968 29.367 30.300 0.058 0.000 0.855 16 R HN 0.400 nan 8.270 nan 0.000 0.432 17 A N 1.192 124.001 122.820 -0.019 0.000 1.933 17 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 17 A C 2.165 179.796 177.584 0.077 0.000 1.175 17 A CA 1.570 53.657 52.037 0.084 0.000 0.628 17 A CB -0.518 18.456 19.000 -0.044 0.000 0.814 17 A HN 0.413 nan 8.150 nan 0.000 0.444 18 I N -1.249 119.308 120.570 -0.022 0.000 2.130 18 I HA -0.155 4.015 4.170 -0.000 0.000 0.234 18 I C 2.181 178.281 176.117 -0.029 0.000 1.067 18 I CA 1.091 62.378 61.300 -0.022 0.000 1.339 18 I CB -0.553 37.421 38.000 -0.043 0.000 1.073 18 I HN 0.137 nan 8.210 nan 0.000 0.405 19 V N 1.471 121.320 119.914 -0.107 0.000 3.284 19 V HA -0.221 3.899 4.120 -0.000 0.000 0.273 19 V C 2.229 178.213 176.094 -0.183 0.000 1.178 19 V CA 1.564 63.766 62.300 -0.164 0.000 1.177 19 V CB -0.589 31.052 31.823 -0.304 0.000 0.793 19 V HN 0.471 nan 8.190 nan 0.000 0.536 20 A N -1.192 121.561 122.820 -0.112 0.000 2.167 20 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 20 A C 1.816 179.423 177.584 0.038 0.000 1.151 20 A CA 1.076 53.081 52.037 -0.054 0.000 0.735 20 A CB -0.009 19.014 19.000 0.039 0.000 0.802 20 A HN 0.582 nan 8.150 nan 0.000 0.467 21 L N -1.473 119.793 121.223 0.072 0.000 3.227 21 L HA 0.219 4.559 4.340 -0.000 0.000 0.287 21 L C 0.057 176.972 176.870 0.075 0.000 1.161 21 L CA 0.031 54.943 54.840 0.120 0.000 1.048 21 L CB 0.971 43.156 42.059 0.210 0.000 1.541 21 L HN 0.236 nan 8.230 nan 0.000 0.590 22 V N -4.760 115.176 119.914 0.038 0.000 3.167 22 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 22 V C 0.207 176.306 176.094 0.009 0.000 1.207 22 V CA -0.117 62.200 62.300 0.028 0.000 1.059 22 V CB 1.980 33.821 31.823 0.030 0.000 1.079 22 V HN -0.065 nan 8.190 nan 0.000 0.446 23 S N 0.112 115.824 115.700 0.020 0.000 2.666 23 S HA 0.364 4.833 4.470 -0.000 0.000 0.239 23 S C 0.036 174.658 174.600 0.036 0.000 1.031 23 S CA 0.370 58.586 58.200 0.026 0.000 1.015 23 S CB -0.403 62.816 63.200 0.032 0.000 0.981 23 S HN 1.068 nan 8.310 nan 0.000 0.547 24 E N 0.411 120.628 120.200 0.030 0.000 2.531 24 E HA 0.579 4.929 4.350 -0.000 0.000 0.323 24 E C -1.098 175.513 176.600 0.019 0.000 0.908 24 E CA -0.875 55.543 56.400 0.030 0.000 0.792 24 E CB 0.664 30.384 29.700 0.033 0.000 1.360 24 E HN 0.180 nan 8.360 nan 0.000 0.394 25 A N 3.028 125.853 122.820 0.008 0.000 2.469 25 A HA 0.776 5.095 4.320 -0.000 0.000 0.299 25 A C -0.675 176.885 177.584 -0.041 0.000 1.098 25 A CA -1.037 50.992 52.037 -0.012 0.000 0.737 25 A CB 1.241 20.227 19.000 -0.023 0.000 1.312 25 A HN 0.553 nan 8.150 nan 0.000 0.414 26 R N 0.577 121.030 120.500 -0.078 0.000 2.340 26 R HA 0.517 4.857 4.340 -0.000 0.000 0.300 26 R C -0.877 175.218 176.300 -0.343 0.000 1.069 26 R CA 0.189 56.185 56.100 -0.174 0.000 0.984 26 R CB 0.618 30.809 30.300 -0.180 0.000 1.003 26 R HN 0.580 nan 8.270 nan 0.000 0.459 27 I N 3.546 123.943 120.570 -0.288 0.000 2.377 27 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 27 I C -0.001 175.912 176.117 -0.340 0.000 0.987 27 I CA -0.816 60.306 61.300 -0.297 0.000 1.185 27 I CB 1.341 39.274 38.000 -0.112 0.000 1.341 27 I HN 0.458 nan 8.210 nan 0.000 0.455 28 H N 6.596 125.642 119.070 -0.040 0.000 2.581 28 H HA 0.297 4.853 4.556 -0.000 0.000 0.308 28 H C -1.055 174.260 175.328 -0.023 0.000 1.040 28 H CA -0.527 55.559 56.048 0.063 0.000 1.231 28 H CB 0.891 30.734 29.762 0.135 0.000 1.396 28 H HN 0.349 nan 8.280 nan 0.000 0.467 29 F N 4.260 124.340 119.950 0.217 0.000 2.377 29 F HA 0.193 4.720 4.527 -0.000 0.000 0.360 29 F C 0.661 176.596 175.800 0.224 0.000 1.147 29 F CA -0.312 57.828 58.000 0.232 0.000 1.170 29 F CB 0.241 39.303 39.000 0.103 0.000 1.339 29 F HN 0.249 nan 8.300 nan 0.000 0.552 30 L N 1.833 123.249 121.223 0.323 0.000 2.544 30 L HA 0.409 4.749 4.340 -0.000 0.000 0.256 30 L C 1.508 178.521 176.870 0.240 0.000 1.097 30 L CA -0.929 54.036 54.840 0.209 0.000 0.812 30 L CB 0.646 42.762 42.059 0.095 0.000 1.440 30 L HN 0.306 nan 8.230 nan 0.000 0.496 31 E N 0.678 120.961 120.200 0.139 0.000 2.112 31 E HA -0.122 4.227 4.350 -0.000 0.000 0.190 31 E C 1.661 178.297 176.600 0.060 0.000 0.979 31 E CA 1.033 57.511 56.400 0.131 0.000 0.814 31 E CB 0.091 29.835 29.700 0.073 0.000 0.762 31 E HN 0.520 nan 8.360 nan 0.000 0.460 32 K N -0.272 120.129 120.400 0.002 0.000 2.486 32 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 32 K C 0.957 177.477 176.600 -0.133 0.000 1.033 32 K CA 0.779 57.035 56.287 -0.050 0.000 1.004 32 K CB 0.517 32.991 32.500 -0.042 0.000 0.798 32 K HN 0.066 nan 8.250 nan 0.000 0.495 33 G N 1.004 109.673 108.800 -0.219 0.000 2.278 33 G HA2 0.011 3.971 3.960 -0.000 0.000 0.265 33 G HA3 0.011 3.971 3.960 -0.000 0.000 0.265 33 G C -2.027 172.753 174.900 -0.199 0.000 1.329 33 G CA -0.714 44.123 45.100 -0.438 0.000 1.017 33 G HN 0.133 nan 8.290 nan 0.000 0.472 34 L N 0.700 121.876 121.223 -0.077 0.000 2.289 34 L HA 0.829 5.169 4.340 -0.000 0.000 0.285 34 L C -0.034 176.857 176.870 0.035 0.000 1.049 34 L CA -0.777 54.044 54.840 -0.032 0.000 0.804 34 L CB 1.188 43.272 42.059 0.042 0.000 1.195 34 L HN 0.922 nan 8.230 nan 0.000 0.428 35 H N 2.945 121.981 119.070 -0.056 0.000 2.797 35 H HA 0.743 5.299 4.556 -0.000 0.000 0.372 35 H C -1.445 173.929 175.328 0.076 0.000 1.168 35 H CA -0.395 55.665 56.048 0.020 0.000 1.163 35 H CB 1.967 31.758 29.762 0.048 0.000 1.778 35 H HN 0.554 nan 8.280 nan 0.000 0.551 36 S N 2.462 117.767 115.700 -0.658 0.000 2.581 36 S HA 0.337 4.807 4.470 -0.000 0.000 0.306 36 S C -1.926 172.441 174.600 -0.388 0.000 1.080 36 S CA -0.919 57.084 58.200 -0.329 0.000 0.925 36 S CB 0.152 63.218 63.200 -0.222 0.000 1.128 36 S HN 0.942 nan 8.310 nan 0.000 0.451 37 R N 2.743 123.135 120.500 -0.179 0.000 2.628 37 R HA 0.959 5.299 4.340 -0.000 0.000 0.288 37 R C -0.800 175.498 176.300 -0.004 0.000 0.980 37 R CA -1.014 55.029 56.100 -0.094 0.000 0.891 37 R CB 1.689 31.976 30.300 -0.022 0.000 1.188 37 R HN 0.729 nan 8.270 nan 0.000 0.450 38 A N 2.023 124.842 122.820 -0.002 0.000 2.606 38 A HA 0.668 4.987 4.320 -0.000 0.000 0.293 38 A C -0.880 176.732 177.584 0.047 0.000 1.082 38 A CA -0.621 51.432 52.037 0.027 0.000 0.685 38 A CB 1.903 20.916 19.000 0.022 0.000 1.284 38 A HN 0.791 nan 8.150 nan 0.000 0.408 39 V N -0.528 119.421 119.914 0.058 0.000 2.919 39 V HA 0.770 4.890 4.120 -0.000 0.000 0.316 39 V C -0.323 175.824 176.094 0.088 0.000 1.077 39 V CA -0.777 61.567 62.300 0.075 0.000 0.977 39 V CB 1.608 33.467 31.823 0.061 0.000 1.039 39 V HN 1.009 nan 8.190 nan 0.000 0.441 40 D N 2.468 122.941 120.400 0.121 0.000 2.358 40 D HA 0.260 4.900 4.640 -0.000 0.000 0.244 40 D C -1.597 174.761 176.300 0.098 0.000 1.163 40 D CA -1.895 52.181 54.000 0.127 0.000 0.945 40 D CB 0.431 41.350 40.800 0.199 0.000 1.152 40 D HN 0.386 nan 8.370 nan 0.000 0.451 41 P HA -0.196 nan 4.420 nan 0.000 0.218 41 P C 1.216 178.559 177.300 0.071 0.000 1.148 41 P CA 1.848 64.987 63.100 0.065 0.000 0.822 41 P CB -0.067 31.665 31.700 0.053 0.000 0.784 42 A N 0.026 122.903 122.820 0.096 0.000 1.940 42 A HA -0.185 4.134 4.320 -0.000 0.000 0.219 42 A C 1.501 179.135 177.584 0.085 0.000 1.176 42 A CA 1.666 53.765 52.037 0.103 0.000 0.631 42 A CB -1.200 17.899 19.000 0.166 0.000 0.814 42 A HN 0.260 nan 8.150 nan 0.000 0.446 43 N N -2.569 116.181 118.700 0.083 0.000 2.937 43 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 43 N C 0.610 176.139 175.510 0.033 0.000 1.069 43 N CA 0.828 53.912 53.050 0.056 0.000 0.822 43 N CB -1.198 37.317 38.487 0.046 0.000 1.122 43 N HN 0.234 nan 8.380 nan 0.000 0.554 44 V N -0.491 119.433 119.914 0.017 0.000 2.672 44 V HA 0.362 4.481 4.120 -0.000 0.000 0.242 44 V C 1.155 177.146 176.094 -0.172 0.000 1.059 44 V CA 1.696 63.936 62.300 -0.099 0.000 1.081 44 V CB 0.474 32.180 31.823 -0.195 0.000 0.752 44 V HN 0.476 nan 8.190 nan 0.000 0.472 45 A N -0.024 122.725 122.820 -0.118 0.000 2.384 45 A HA 0.875 5.195 4.320 -0.000 0.000 0.312 45 A C -0.795 176.842 177.584 0.089 0.000 1.113 45 A CA -0.509 51.525 52.037 -0.005 0.000 0.779 45 A CB 1.913 20.989 19.000 0.126 0.000 1.307 45 A HN 0.228 nan 8.150 nan 0.000 0.436 46 M N 1.682 121.331 119.600 0.083 0.000 2.446 46 M HA 0.646 5.126 4.480 -0.000 0.000 0.294 46 M C -2.048 174.288 176.300 0.060 0.000 1.158 46 M CA -0.713 54.628 55.300 0.067 0.000 0.899 46 M CB 2.008 34.627 32.600 0.032 0.000 1.687 46 M HN 0.710 nan 8.290 nan 0.000 0.455 47 V N 6.229 126.166 119.914 0.039 0.000 2.604 47 V HA 0.692 4.812 4.120 -0.000 0.000 0.305 47 V C -1.309 174.712 176.094 -0.122 0.000 1.043 47 V CA -0.520 61.738 62.300 -0.070 0.000 0.888 47 V CB 2.054 33.861 31.823 -0.025 0.000 0.995 47 V HN 0.857 nan 8.190 nan 0.000 0.429 48 I N 6.950 127.407 120.570 -0.188 0.000 2.468 48 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 48 I C -0.805 175.197 176.117 -0.191 0.000 1.038 48 I CA -0.732 60.476 61.300 -0.153 0.000 1.083 48 I CB 1.894 39.859 38.000 -0.059 0.000 1.223 48 I HN 0.266 nan 8.210 nan 0.000 0.443 49 V N 4.606 124.382 119.914 -0.230 0.000 2.483 49 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 49 V C -0.688 175.329 176.094 -0.129 0.000 1.035 49 V CA -0.455 61.734 62.300 -0.186 0.000 0.896 49 V CB 2.123 33.836 31.823 -0.184 0.000 0.986 49 V HN 0.581 nan 8.190 nan 0.000 0.447 50 D N 3.449 123.817 120.400 -0.054 0.000 2.780 50 D HA 0.616 5.256 4.640 -0.000 0.000 0.242 50 D C -0.782 175.508 176.300 -0.018 0.000 1.135 50 D CA -0.130 53.881 54.000 0.018 0.000 0.859 50 D CB 2.541 43.374 40.800 0.056 0.000 1.530 50 D HN 0.361 nan 8.370 nan 0.000 0.493 51 I N 3.123 123.693 120.570 0.001 0.000 2.583 51 I HA 0.197 4.366 4.170 -0.000 0.000 0.276 51 I C -2.388 173.746 176.117 0.029 0.000 1.089 51 I CA -1.852 59.439 61.300 -0.014 0.000 1.103 51 I CB 2.087 40.065 38.000 -0.036 0.000 1.209 51 I HN -0.040 nan 8.210 nan 0.000 0.484 52 P HA 0.013 nan 4.420 nan 0.000 0.268 52 P C 0.377 177.680 177.300 0.004 0.000 1.208 52 P CA -0.219 62.866 63.100 -0.026 0.000 0.777 52 P CB 0.762 32.448 31.700 -0.023 0.000 0.875 53 K N 0.726 121.059 120.400 -0.112 0.000 2.362 53 K HA -0.202 4.118 4.320 -0.000 0.000 0.202 53 K C 0.936 177.607 176.600 0.118 0.000 1.045 53 K CA 1.562 57.776 56.287 -0.121 0.000 0.936 53 K CB -0.533 31.808 32.500 -0.265 0.000 0.747 53 K HN 0.204 nan 8.250 nan 0.000 0.467 54 D N 0.740 121.182 120.400 0.071 0.000 2.349 54 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 54 D C 0.677 177.016 176.300 0.064 0.000 1.029 54 D CA 0.297 54.340 54.000 0.072 0.000 0.879 54 D CB 0.231 41.050 40.800 0.033 0.000 0.906 54 D HN 0.232 nan 8.370 nan 0.000 0.528 55 S N -0.931 114.802 115.700 0.055 0.000 2.492 55 S HA 0.163 4.633 4.470 -0.000 0.000 0.218 55 S C 0.452 174.993 174.600 -0.100 0.000 1.016 55 S CA -0.331 57.830 58.200 -0.064 0.000 0.916 55 S CB 0.197 63.292 63.200 -0.176 0.000 0.791 55 S HN 0.130 nan 8.310 nan 0.000 0.513 56 F N 2.138 122.106 119.950 0.031 0.000 2.382 56 F HA 0.284 4.811 4.527 -0.000 0.000 0.331 56 F C 1.185 177.033 175.800 0.079 0.000 1.121 56 F CA -0.529 57.522 58.000 0.085 0.000 1.183 56 F CB 0.547 39.649 39.000 0.169 0.000 1.207 56 F HN -0.095 nan 8.300 nan 0.000 0.555 57 E N 0.965 121.328 120.200 0.271 0.000 2.368 57 E HA 0.333 4.683 4.350 -0.000 0.000 0.188 57 E C -1.065 175.645 176.600 0.183 0.000 1.061 57 E CA 0.085 56.588 56.400 0.173 0.000 0.933 57 E CB 0.475 30.248 29.700 0.122 0.000 1.091 57 E HN 0.323 nan 8.360 nan 0.000 0.458 58 V N 0.115 120.182 119.914 0.255 0.000 2.540 58 V HA 0.155 4.275 4.120 -0.000 0.000 0.268 58 V C -2.492 173.741 176.094 0.232 0.000 1.799 58 V CA -0.945 61.472 62.300 0.195 0.000 0.802 58 V CB 0.456 32.352 31.823 0.122 0.000 1.348 58 V HN 0.139 nan 8.190 nan 0.000 0.417 59 Y N 6.777 127.061 120.300 -0.027 0.000 2.317 59 Y HA 0.646 5.196 4.550 -0.000 0.000 0.329 59 Y C -0.649 175.182 175.900 -0.115 0.000 1.101 59 Y CA -0.565 57.413 58.100 -0.203 0.000 1.228 59 Y CB 1.528 39.784 38.460 -0.341 0.000 1.123 59 Y HN 0.734 nan 8.280 nan 0.000 0.457 60 N N 7.894 126.356 118.700 -0.395 0.000 2.564 60 N HA 0.396 5.136 4.740 -0.000 0.000 0.248 60 N C -0.828 174.446 175.510 -0.392 0.000 0.986 60 N CA -0.218 52.654 53.050 -0.295 0.000 0.921 60 N CB 1.433 39.826 38.487 -0.156 0.000 1.136 60 N HN 0.763 nan 8.380 nan 0.000 0.509 61 I N -1.527 118.834 120.570 -0.349 0.000 2.648 61 I HA 0.576 4.746 4.170 -0.000 0.000 0.304 61 I C -0.617 175.421 176.117 -0.131 0.000 1.009 61 I CA -0.720 60.420 61.300 -0.266 0.000 1.114 61 I CB 1.807 39.687 38.000 -0.200 0.000 1.293 61 I HN 0.038 nan 8.210 nan 0.000 0.449 62 D N 2.946 123.281 120.400 -0.108 0.000 2.891 62 D HA 0.413 5.053 4.640 -0.000 0.000 0.312 62 D C -1.091 175.184 176.300 -0.041 0.000 1.354 62 D CA 0.115 54.075 54.000 -0.066 0.000 0.838 62 D CB 0.310 41.067 40.800 -0.071 0.000 1.117 62 D HN 0.676 nan 8.370 nan 0.000 0.473 63 E N 0.303 120.489 120.200 -0.024 0.000 5.742 63 E HA -0.086 4.264 4.350 -0.000 0.000 0.534 63 E C -1.242 175.373 176.600 0.026 0.000 1.211 63 E CA -0.435 55.966 56.400 0.002 0.000 2.861 63 E CB 0.307 30.004 29.700 -0.004 0.000 0.815 63 E HN 0.088 nan 8.360 nan 0.000 0.294 64 E N 2.975 123.210 120.200 0.058 0.000 2.081 64 E HA 0.069 4.419 4.350 -0.000 0.000 0.270 64 E C -0.355 176.314 176.600 0.115 0.000 1.180 64 E CA 0.355 56.820 56.400 0.109 0.000 0.926 64 E CB 0.747 30.510 29.700 0.104 0.000 1.035 64 E HN 0.107 nan 8.360 nan 0.000 0.418 65 K N 2.170 122.651 120.400 0.135 0.000 2.203 65 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 65 K C -0.806 175.927 176.600 0.221 0.000 0.944 65 K CA -0.493 55.867 56.287 0.122 0.000 0.829 65 K CB 1.497 34.016 32.500 0.031 0.000 1.125 65 K HN 0.210 nan 8.250 nan 0.000 0.430 66 T N 4.373 119.038 114.554 0.185 0.000 2.794 66 T HA 0.438 4.788 4.350 -0.000 0.000 0.280 66 T C -0.141 174.626 174.700 0.112 0.000 0.987 66 T CA -0.692 61.520 62.100 0.187 0.000 0.993 66 T CB 0.387 69.382 68.868 0.211 0.000 0.939 66 T HN 0.551 nan 8.240 nan 0.000 0.449 67 I N -0.677 119.959 120.570 0.110 0.000 2.569 67 I HA 0.849 5.019 4.170 -0.000 0.000 0.296 67 I C 0.272 176.410 176.117 0.036 0.000 1.028 67 I CA -1.350 59.996 61.300 0.078 0.000 1.082 67 I CB 1.936 40.003 38.000 0.111 0.000 1.264 67 I HN 0.668 nan 8.210 nan 0.000 0.429 68 G N 5.262 114.078 108.800 0.027 0.000 2.393 68 G HA2 0.509 4.469 3.960 -0.000 0.000 0.311 68 G HA3 0.509 4.469 3.960 -0.000 0.000 0.311 68 G C -0.448 174.470 174.900 0.030 0.000 1.067 68 G CA -0.350 44.759 45.100 0.016 0.000 1.000 68 G HN 0.459 nan 8.290 nan 0.000 0.422 69 V N 3.262 123.197 119.914 0.035 0.000 2.394 69 V HA 0.175 4.295 4.120 -0.000 0.000 0.282 69 V C 0.169 176.296 176.094 0.054 0.000 1.031 69 V CA -1.050 61.284 62.300 0.055 0.000 0.881 69 V CB 1.813 33.684 31.823 0.080 0.000 0.982 69 V HN 0.698 nan 8.190 nan 0.000 0.451 70 D N 4.706 125.144 120.400 0.063 0.000 2.398 70 D HA 0.045 4.684 4.640 -0.000 0.000 0.250 70 D C 1.051 177.408 176.300 0.094 0.000 1.287 70 D CA -0.292 53.750 54.000 0.070 0.000 0.992 70 D CB 0.958 41.801 40.800 0.073 0.000 1.071 70 D HN 0.398 nan 8.370 nan 0.000 0.514 71 M N 2.197 121.844 119.600 0.079 0.000 2.195 71 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 71 M C 1.512 177.894 176.300 0.136 0.000 1.066 71 M CA 1.153 56.507 55.300 0.091 0.000 1.089 71 M CB -0.341 32.286 32.600 0.044 0.000 1.377 71 M HN 0.328 nan 8.290 nan 0.000 0.411 72 D N -0.609 119.866 120.400 0.125 0.000 2.084 72 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 72 D C 2.108 178.520 176.300 0.187 0.000 0.985 72 D CA 1.178 55.276 54.000 0.163 0.000 0.826 72 D CB -0.023 40.847 40.800 0.116 0.000 0.978 72 D HN 0.371 nan 8.370 nan 0.000 0.456 73 R N 0.277 120.873 120.500 0.160 0.000 2.096 73 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 73 R C 2.355 178.772 176.300 0.195 0.000 1.127 73 R CA 0.579 56.786 56.100 0.177 0.000 0.968 73 R CB -0.021 30.410 30.300 0.218 0.000 0.861 73 R HN 0.242 nan 8.270 nan 0.000 0.440 74 I N 0.261 120.960 120.570 0.216 0.000 2.202 74 I HA -0.241 3.928 4.170 -0.000 0.000 0.242 74 I C 2.234 178.446 176.117 0.159 0.000 1.091 74 I CA 1.257 62.683 61.300 0.211 0.000 1.368 74 I CB -0.871 37.243 38.000 0.191 0.000 1.058 74 I HN 0.064 nan 8.210 nan 0.000 0.410 75 F N 2.371 122.337 119.950 0.026 0.000 2.134 75 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 75 F C 2.238 178.020 175.800 -0.031 0.000 1.097 75 F CA 2.003 59.999 58.000 -0.005 0.000 1.264 75 F CB -0.511 38.491 39.000 0.004 0.000 1.001 75 F HN 0.121 nan 8.300 nan 0.000 0.479 76 D N 0.079 120.428 120.400 -0.086 0.000 2.144 76 D HA -0.203 4.436 4.640 -0.000 0.000 0.199 76 D C 2.312 178.458 176.300 -0.257 0.000 0.984 76 D CA 1.332 55.206 54.000 -0.210 0.000 0.834 76 D CB -0.367 40.405 40.800 -0.047 0.000 0.955 76 D HN 0.372 nan 8.370 nan 0.000 0.465 77 I N -0.306 120.124 120.570 -0.233 0.000 2.500 77 I HA -0.127 4.043 4.170 -0.000 0.000 0.252 77 I C 1.890 177.822 176.117 -0.308 0.000 1.142 77 I CA 0.826 61.923 61.300 -0.337 0.000 1.451 77 I CB -0.619 37.051 38.000 -0.551 0.000 1.093 77 I HN -0.008 nan 8.210 nan 0.000 0.430 78 S N 1.121 116.658 115.700 -0.273 0.000 2.440 78 S HA -0.180 4.290 4.470 -0.000 0.000 0.238 78 S C 1.691 176.100 174.600 -0.318 0.000 1.010 78 S CA 1.167 59.193 58.200 -0.290 0.000 0.972 78 S CB -0.315 62.785 63.200 -0.166 0.000 0.774 78 S HN 0.497 nan 8.310 nan 0.000 0.501 79 K N 0.626 120.818 120.400 -0.346 0.000 2.555 79 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 79 K C 1.675 178.157 176.600 -0.197 0.000 1.032 79 K CA 0.706 56.822 56.287 -0.286 0.000 1.004 79 K CB 0.093 32.405 32.500 -0.314 0.000 0.804 79 K HN 0.285 nan 8.250 nan 0.000 0.496 80 S N 0.750 116.325 115.700 -0.209 0.000 2.527 80 S HA 0.166 4.635 4.470 -0.000 0.000 0.225 80 S C 0.730 175.237 174.600 -0.155 0.000 1.046 80 S CA -0.348 57.788 58.200 -0.106 0.000 0.929 80 S CB 0.090 63.299 63.200 0.015 0.000 0.851 80 S HN 0.119 nan 8.310 nan 0.000 0.565 81 I N 3.365 123.643 120.570 -0.486 0.000 3.089 81 I HA -0.100 4.070 4.170 -0.000 0.000 0.321 81 I C 0.261 176.242 176.117 -0.225 0.000 1.222 81 I CA 0.011 60.941 61.300 -0.616 0.000 1.452 81 I CB -0.144 37.385 38.000 -0.785 0.000 1.321 81 I HN 0.144 nan 8.210 nan 0.000 0.539 82 S N 4.113 119.762 115.700 -0.085 0.000 2.645 82 S HA 0.123 4.593 4.470 -0.000 0.000 0.266 82 S C 1.380 175.953 174.600 -0.045 0.000 1.258 82 S CA -0.693 57.484 58.200 -0.039 0.000 0.990 82 S CB 1.424 64.632 63.200 0.014 0.000 0.967 82 S HN 0.699 nan 8.310 nan 0.000 0.556 83 T N 1.844 116.380 114.554 -0.031 0.000 2.867 83 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 83 T C 1.272 175.963 174.700 -0.014 0.000 1.057 83 T CA 1.049 63.133 62.100 -0.027 0.000 1.136 83 T CB -0.042 68.814 68.868 -0.019 0.000 0.874 83 T HN 0.392 nan 8.240 nan 0.000 0.466 84 K N 0.825 121.225 120.400 -0.000 0.000 2.354 84 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 84 K C 0.310 176.925 176.600 0.026 0.000 1.038 84 K CA 0.021 56.314 56.287 0.011 0.000 1.052 84 K CB 0.080 32.588 32.500 0.014 0.000 0.861 84 K HN 0.201 nan 8.250 nan 0.000 0.535 85 D N 2.819 123.239 120.400 0.033 0.000 2.385 85 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 85 D C -0.089 176.258 176.300 0.077 0.000 1.326 85 D CA -0.003 54.040 54.000 0.071 0.000 1.023 85 D CB 0.099 40.962 40.800 0.105 0.000 1.083 85 D HN -0.133 nan 8.370 nan 0.000 0.517 86 L N 3.383 124.653 121.223 0.079 0.000 2.573 86 L HA -0.012 4.328 4.340 -0.000 0.000 0.290 86 L C 0.501 177.450 176.870 0.131 0.000 1.247 86 L CA 0.561 55.452 54.840 0.086 0.000 0.876 86 L CB 0.439 42.549 42.059 0.084 0.000 1.123 86 L HN 0.210 nan 8.230 nan 0.000 0.505 87 V N 4.509 124.500 119.914 0.128 0.000 2.540 87 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 87 V C -0.226 175.979 176.094 0.185 0.000 1.035 87 V CA -0.586 61.822 62.300 0.180 0.000 0.873 87 V CB 2.079 33.968 31.823 0.109 0.000 0.992 87 V HN 0.937 nan 8.190 nan 0.000 0.428 88 E N 7.053 127.369 120.200 0.194 0.000 2.145 88 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 88 E C -1.435 175.263 176.600 0.163 0.000 0.906 88 E CA -0.795 55.705 56.400 0.167 0.000 0.761 88 E CB 1.869 31.640 29.700 0.118 0.000 1.116 88 E HN 0.660 nan 8.360 nan 0.000 0.408 89 L N 4.873 126.198 121.223 0.169 0.000 2.289 89 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 89 L C -0.216 176.673 176.870 0.032 0.000 1.049 89 L CA -0.736 54.188 54.840 0.139 0.000 0.804 89 L CB 0.778 42.971 42.059 0.223 0.000 1.195 89 L HN 0.608 nan 8.230 nan 0.000 0.428 90 I N 3.462 124.027 120.570 -0.008 0.000 2.647 90 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 90 I C -0.662 175.387 176.117 -0.113 0.000 1.078 90 I CA -0.740 60.514 61.300 -0.077 0.000 1.048 90 I CB 2.633 40.605 38.000 -0.046 0.000 1.239 90 I HN 0.170 nan 8.210 nan 0.000 0.421 91 V N 4.480 124.290 119.914 -0.173 0.000 2.666 91 V HA 0.107 4.227 4.120 -0.000 0.000 0.261 91 V C 0.263 176.264 176.094 -0.154 0.000 0.892 91 V CA -0.433 61.763 62.300 -0.173 0.000 0.937 91 V CB 0.653 32.321 31.823 -0.259 0.000 1.063 91 V HN 0.926 nan 8.190 nan 0.000 0.494 92 E N -0.433 119.701 120.200 -0.111 0.000 2.479 92 E HA 0.226 4.576 4.350 -0.000 0.000 0.193 92 E C 0.448 177.003 176.600 -0.075 0.000 1.049 92 E CA 0.077 56.422 56.400 -0.092 0.000 0.870 92 E CB 0.788 30.443 29.700 -0.074 0.000 0.944 92 E HN 0.597 nan 8.360 nan 0.000 0.492 93 D N -0.023 120.332 120.400 -0.075 0.000 2.714 93 D HA 0.125 4.765 4.640 -0.000 0.000 0.278 93 D C -0.304 175.961 176.300 -0.059 0.000 1.102 93 D CA -0.529 53.436 54.000 -0.059 0.000 1.108 93 D CB 1.644 42.413 40.800 -0.050 0.000 1.444 93 D HN 0.012 nan 8.370 nan 0.000 0.568 94 E N -0.909 119.265 120.200 -0.044 0.000 2.511 94 E HA 0.053 4.403 4.350 -0.000 0.000 0.209 94 E C 1.079 177.661 176.600 -0.031 0.000 0.986 94 E CA 0.299 56.677 56.400 -0.037 0.000 0.974 94 E CB 0.321 30.005 29.700 -0.027 0.000 1.030 94 E HN 0.280 nan 8.360 nan 0.000 0.490 95 S N -1.308 114.372 115.700 -0.034 0.000 2.497 95 S HA 0.077 4.547 4.470 -0.000 0.000 0.221 95 S C 0.936 175.514 174.600 -0.038 0.000 1.037 95 S CA 0.332 58.514 58.200 -0.030 0.000 0.920 95 S CB 0.268 63.452 63.200 -0.027 0.000 0.800 95 S HN 0.183 nan 8.310 nan 0.000 0.505 96 T N -0.177 114.347 114.554 -0.050 0.000 2.887 96 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 96 T C -1.302 173.357 174.700 -0.068 0.000 1.087 96 T CA -0.879 61.183 62.100 -0.064 0.000 1.009 96 T CB 1.680 70.501 68.868 -0.079 0.000 1.203 96 T HN 0.250 nan 8.240 nan 0.000 0.518 97 L N 1.027 122.202 121.223 -0.079 0.000 2.343 97 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 97 L C -0.583 176.246 176.870 -0.068 0.000 0.996 97 L CA -0.506 54.300 54.840 -0.057 0.000 0.831 97 L CB 1.179 43.229 42.059 -0.015 0.000 1.232 97 L HN 0.678 nan 8.230 nan 0.000 0.413 98 K N 4.413 124.792 120.400 -0.036 0.000 2.234 98 K HA 0.581 4.901 4.320 -0.000 0.000 0.282 98 K C -1.179 175.469 176.600 0.080 0.000 1.039 98 K CA -0.623 55.661 56.287 -0.005 0.000 0.928 98 K CB 1.728 34.222 32.500 -0.009 0.000 1.039 98 K HN 0.445 nan 8.250 nan 0.000 0.470 99 V N 4.188 124.203 119.914 0.168 0.000 2.376 99 V HA 0.268 4.388 4.120 -0.000 0.000 0.287 99 V C -0.507 175.799 176.094 0.354 0.000 1.015 99 V CA -0.945 61.543 62.300 0.314 0.000 0.834 99 V CB 1.156 33.259 31.823 0.467 0.000 1.001 99 V HN 0.675 nan 8.190 nan 0.000 0.428 100 K N 5.593 126.170 120.400 0.295 0.000 2.221 100 K HA 0.847 5.167 4.320 -0.000 0.000 0.258 100 K C -1.169 175.624 176.600 0.323 0.000 0.944 100 K CA -0.493 55.892 56.287 0.162 0.000 0.823 100 K CB 2.044 34.587 32.500 0.073 0.000 1.113 100 K HN 0.688 nan 8.250 nan 0.000 0.431 101 F N -0.973 119.007 119.950 0.050 0.000 2.767 101 F HA 0.463 4.990 4.527 -0.000 0.000 0.341 101 F C 0.099 175.914 175.800 0.026 0.000 1.192 101 F CA -0.594 57.428 58.000 0.037 0.000 1.127 101 F CB 0.557 39.578 39.000 0.035 0.000 1.388 101 F HN 0.779 nan 8.300 nan 0.000 0.574 102 G N 2.323 111.161 108.800 0.064 0.000 2.514 102 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.265 102 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.265 102 G C 0.453 175.305 174.900 -0.079 0.000 1.150 102 G CA 0.056 45.158 45.100 0.004 0.000 0.959 102 G HN 1.090 nan 8.290 nan 0.000 0.556 103 S N -0.058 115.577 115.700 -0.109 0.000 2.572 103 S HA 0.493 4.963 4.470 -0.000 0.000 0.228 103 S C 0.300 174.793 174.600 -0.178 0.000 0.963 103 S CA 0.530 58.664 58.200 -0.110 0.000 0.939 103 S CB 0.515 63.675 63.200 -0.066 0.000 0.804 103 S HN 0.764 nan 8.310 nan 0.000 0.480 104 V N 2.143 121.851 119.914 -0.342 0.000 2.483 104 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 104 V C -0.122 175.676 176.094 -0.493 0.000 1.035 104 V CA -0.736 61.294 62.300 -0.451 0.000 0.896 104 V CB 1.797 33.214 31.823 -0.677 0.000 0.986 104 V HN 0.279 nan 8.190 nan 0.000 0.447 105 E N 3.702 123.761 120.200 -0.235 0.000 2.235 105 E HA 0.333 4.683 4.350 -0.000 0.000 0.252 105 E C -1.920 174.700 176.600 0.032 0.000 0.886 105 E CA -0.622 55.718 56.400 -0.100 0.000 0.767 105 E CB 1.271 30.938 29.700 -0.056 0.000 1.205 105 E HN 0.650 nan 8.360 nan 0.000 0.421 106 Y N 4.388 124.675 120.300 -0.022 0.000 2.323 106 Y HA 0.341 4.891 4.550 -0.000 0.000 0.331 106 Y C -0.958 174.977 175.900 0.059 0.000 1.092 106 Y CA -0.791 57.342 58.100 0.055 0.000 1.150 106 Y CB 1.097 39.662 38.460 0.174 0.000 1.200 106 Y HN 0.378 nan 8.280 nan 0.000 0.472 107 K N 7.542 127.688 120.400 -0.423 0.000 2.572 107 K HA 0.495 4.815 4.320 -0.000 0.000 0.244 107 K C -2.265 173.982 176.600 -0.588 0.000 0.965 107 K CA -0.572 55.468 56.287 -0.411 0.000 0.943 107 K CB 1.174 33.569 32.500 -0.175 0.000 1.154 107 K HN 0.621 nan 8.250 nan 0.000 0.447 108 V N 3.569 123.096 119.914 -0.646 0.000 2.472 108 V HA 0.652 4.772 4.120 -0.000 0.000 0.290 108 V C -0.159 175.830 176.094 -0.174 0.000 1.037 108 V CA -0.439 61.618 62.300 -0.406 0.000 0.908 108 V CB 1.323 32.957 31.823 -0.314 0.000 0.985 108 V HN 0.897 nan 8.190 nan 0.000 0.454 109 A N 6.702 129.463 122.820 -0.098 0.000 2.425 109 A HA 0.563 4.882 4.320 -0.000 0.000 0.242 109 A C -0.106 177.461 177.584 -0.028 0.000 1.077 109 A CA -0.250 51.755 52.037 -0.054 0.000 0.781 109 A CB 0.104 19.084 19.000 -0.033 0.000 1.020 109 A HN 0.923 nan 8.150 nan 0.000 0.494 110 L N 1.011 122.222 121.223 -0.020 0.000 2.439 110 L HA 0.472 4.812 4.340 -0.000 0.000 0.259 110 L C -0.054 176.819 176.870 0.006 0.000 1.129 110 L CA -0.348 54.491 54.840 -0.002 0.000 0.803 110 L CB 0.916 42.972 42.059 -0.006 0.000 1.161 110 L HN 0.578 nan 8.230 nan 0.000 0.462 111 I N -0.230 120.349 120.570 0.015 0.000 2.750 111 I HA 0.186 4.356 4.170 -0.000 0.000 0.308 111 I C -0.269 175.858 176.117 0.016 0.000 1.016 111 I CA -0.724 60.586 61.300 0.016 0.000 1.098 111 I CB 1.750 39.763 38.000 0.021 0.000 1.279 111 I HN 0.476 nan 8.210 nan 0.000 0.454 112 D N 6.707 127.117 120.400 0.016 0.000 2.363 112 D HA 0.057 4.697 4.640 -0.000 0.000 0.263 112 D C -1.405 174.908 176.300 0.023 0.000 1.258 112 D CA -1.925 52.086 54.000 0.018 0.000 0.907 112 D CB 1.122 41.933 40.800 0.017 0.000 1.107 112 D HN 0.215 nan 8.370 nan 0.000 0.495 113 P HA -0.205 nan 4.420 nan 0.000 0.217 113 P C 0.842 178.165 177.300 0.037 0.000 1.148 113 P CA 1.142 64.259 63.100 0.029 0.000 0.834 113 P CB 0.055 31.778 31.700 0.038 0.000 0.783 114 S N -1.850 113.872 115.700 0.038 0.000 2.605 114 S HA 0.379 4.848 4.470 -0.000 0.000 0.217 114 S C 1.764 176.383 174.600 0.031 0.000 0.958 114 S CA 0.231 58.454 58.200 0.039 0.000 0.919 114 S CB -0.497 62.725 63.200 0.037 0.000 0.780 114 S HN 0.130 nan 8.310 nan 0.000 0.507 115 A N 0.998 123.834 122.820 0.028 0.000 2.147 115 A HA 0.493 4.813 4.320 -0.000 0.000 0.211 115 A C 0.748 178.348 177.584 0.026 0.000 1.160 115 A CA -0.106 51.946 52.037 0.025 0.000 0.781 115 A CB -0.149 18.864 19.000 0.021 0.000 0.842 115 A HN 0.566 nan 8.150 nan 0.000 0.475 116 I N -0.015 120.572 120.570 0.028 0.000 2.577 116 I HA 0.219 4.389 4.170 -0.000 0.000 0.300 116 I C 0.840 176.977 176.117 0.034 0.000 0.990 116 I CA -0.946 60.371 61.300 0.029 0.000 1.283 116 I CB 1.058 39.073 38.000 0.026 0.000 1.411 116 I HN 0.282 nan 8.210 nan 0.000 0.515 117 R N 4.546 125.067 120.500 0.034 0.000 2.583 117 R HA -0.008 4.332 4.340 -0.000 0.000 0.274 117 R C -0.522 175.804 176.300 0.044 0.000 0.998 117 R CA 0.085 56.207 56.100 0.037 0.000 1.081 117 R CB 0.393 30.715 30.300 0.037 0.000 0.940 117 R HN 0.501 nan 8.270 nan 0.000 0.413 118 K N 4.319 124.747 120.400 0.045 0.000 2.368 118 K HA -0.007 4.313 4.320 -0.000 0.000 0.282 118 K C 0.168 176.803 176.600 0.058 0.000 1.035 118 K CA -0.051 56.270 56.287 0.056 0.000 0.973 118 K CB 0.651 33.180 32.500 0.049 0.000 0.957 118 K HN 0.657 nan 8.250 nan 0.000 0.474 119 E N 4.511 124.756 120.200 0.076 0.000 2.438 119 E HA 0.054 4.404 4.350 -0.000 0.000 0.261 119 E C -2.123 174.513 176.600 0.059 0.000 1.103 119 E CA -1.417 55.028 56.400 0.076 0.000 0.959 119 E CB -0.279 29.489 29.700 0.114 0.000 0.958 119 E HN 0.326 nan 8.360 nan 0.000 0.447 120 P HA 0.148 nan 4.420 nan 0.000 0.286 120 P C -0.618 176.702 177.300 0.033 0.000 1.269 120 P CA -0.333 62.791 63.100 0.039 0.000 0.787 120 P CB 0.675 32.397 31.700 0.037 0.000 0.920 121 R N 2.871 123.385 120.500 0.022 0.000 2.480 121 R HA 0.126 4.466 4.340 -0.000 0.000 0.303 121 R C 0.579 176.883 176.300 0.007 0.000 0.985 121 R CA -0.171 55.935 56.100 0.010 0.000 1.051 121 R CB -0.268 30.034 30.300 0.003 0.000 0.935 121 R HN 0.521 nan 8.270 nan 0.000 0.410 122 I N 6.970 127.542 120.570 0.003 0.000 2.845 122 I HA -0.072 4.098 4.170 -0.000 0.000 0.290 122 I C -1.100 175.005 176.117 -0.020 0.000 1.202 122 I CA -0.915 60.382 61.300 -0.005 0.000 1.406 122 I CB -0.098 37.895 38.000 -0.012 0.000 1.383 122 I HN 0.395 nan 8.210 nan 0.000 0.549 123 P HA -0.017 nan 4.420 nan 0.000 0.269 123 P C -0.662 176.608 177.300 -0.050 0.000 1.211 123 P CA 0.034 63.118 63.100 -0.027 0.000 0.781 123 P CB 0.577 32.265 31.700 -0.020 0.000 0.877 124 E N 1.145 121.314 120.200 -0.052 0.000 2.731 124 E HA 0.276 4.626 4.350 -0.000 0.000 0.220 124 E C -0.432 176.113 176.600 -0.091 0.000 1.087 124 E CA -0.351 56.007 56.400 -0.070 0.000 1.020 124 E CB 0.126 29.792 29.700 -0.056 0.000 1.339 124 E HN 0.363 nan 8.360 nan 0.000 0.444 125 L N 1.639 122.794 121.223 -0.114 0.000 2.326 125 L HA 0.313 4.652 4.340 -0.000 0.000 0.278 125 L C 0.252 177.014 176.870 -0.181 0.000 1.092 125 L CA -0.364 54.383 54.840 -0.154 0.000 0.810 125 L CB 0.807 42.785 42.059 -0.136 0.000 1.153 125 L HN 0.227 nan 8.230 nan 0.000 0.439 126 E N 3.910 123.979 120.200 -0.218 0.000 2.149 126 E HA 0.486 4.836 4.350 -0.000 0.000 0.255 126 E C -1.431 175.041 176.600 -0.214 0.000 0.888 126 E CA -0.206 56.083 56.400 -0.185 0.000 0.742 126 E CB 0.841 30.448 29.700 -0.155 0.000 1.164 126 E HN 0.371 nan 8.360 nan 0.000 0.422 127 L N 6.254 127.401 121.223 -0.126 0.000 2.329 127 L HA 0.490 4.830 4.340 -0.000 0.000 0.279 127 L C -1.551 175.322 176.870 0.004 0.000 1.014 127 L CA -2.037 52.770 54.840 -0.055 0.000 0.814 127 L CB 1.595 43.674 42.059 0.033 0.000 1.257 127 L HN 0.471 nan 8.230 nan 0.000 0.424 128 P HA -0.122 nan 4.420 nan 0.000 0.213 128 P C 0.011 177.312 177.300 0.002 0.000 1.170 128 P CA 0.866 63.980 63.100 0.023 0.000 0.902 128 P CB 0.231 31.966 31.700 0.060 0.000 0.789 129 A N -0.261 122.579 122.820 0.033 0.000 2.310 129 A HA 0.448 4.768 4.320 -0.000 0.000 0.299 129 A C 0.031 177.589 177.584 -0.042 0.000 1.147 129 A CA -0.271 51.755 52.037 -0.018 0.000 0.818 129 A CB 0.105 19.161 19.000 0.092 0.000 1.096 129 A HN 0.002 nan 8.150 nan 0.000 0.495 130 K N 2.831 123.150 120.400 -0.135 0.000 2.604 130 K HA 0.537 4.857 4.320 -0.000 0.000 0.247 130 K C -1.872 174.630 176.600 -0.163 0.000 0.956 130 K CA -0.389 55.779 56.287 -0.198 0.000 0.896 130 K CB 0.583 32.996 32.500 -0.145 0.000 1.131 130 K HN 0.557 nan 8.250 nan 0.000 0.440 131 I N 3.673 124.103 120.570 -0.234 0.000 2.377 131 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 131 I C -0.674 175.284 176.117 -0.265 0.000 0.987 131 I CA -0.806 60.390 61.300 -0.173 0.000 1.185 131 I CB 2.027 39.736 38.000 -0.486 0.000 1.341 131 I HN 0.198 nan 8.210 nan 0.000 0.455 132 V N 7.303 127.130 119.914 -0.144 0.000 2.407 132 V HA 0.672 4.792 4.120 -0.000 0.000 0.291 132 V C -0.009 176.030 176.094 -0.092 0.000 1.018 132 V CA -0.449 61.763 62.300 -0.146 0.000 0.842 132 V CB 1.248 33.014 31.823 -0.095 0.000 0.996 132 V HN 0.840 nan 8.190 nan 0.000 0.426 133 M N 2.107 121.645 119.600 -0.103 0.000 3.079 133 M HA 0.747 5.227 4.480 -0.000 0.000 0.277 133 M C -1.451 174.849 176.300 -0.000 0.000 1.317 133 M CA -0.818 54.472 55.300 -0.016 0.000 0.793 133 M CB 2.021 34.653 32.600 0.054 0.000 1.690 133 M HN 0.403 nan 8.290 nan 0.000 0.451 134 D N 0.585 121.026 120.400 0.069 0.000 2.302 134 D HA 0.568 5.208 4.640 -0.000 0.000 0.248 134 D C 0.936 177.320 176.300 0.140 0.000 1.094 134 D CA 0.597 54.650 54.000 0.088 0.000 0.897 134 D CB 1.939 42.799 40.800 0.099 0.000 1.200 134 D HN 0.718 nan 8.370 nan 0.000 0.429 135 A N 2.982 125.898 122.820 0.159 0.000 1.972 135 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 135 A C 2.008 179.760 177.584 0.280 0.000 1.169 135 A CA 1.695 53.897 52.037 0.276 0.000 0.635 135 A CB -0.927 18.267 19.000 0.324 0.000 0.810 135 A HN 0.672 nan 8.150 nan 0.000 0.446 136 G N -0.667 108.241 108.800 0.180 0.000 2.414 136 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 136 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 136 G C 1.434 176.409 174.900 0.125 0.000 1.188 136 G CA 0.865 46.045 45.100 0.133 0.000 0.783 136 G HN 0.427 nan 8.290 nan 0.000 0.537 137 E N -0.106 120.189 120.200 0.157 0.000 2.160 137 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 137 E C 2.032 178.657 176.600 0.042 0.000 0.991 137 E CA 0.588 57.102 56.400 0.189 0.000 0.810 137 E CB -0.267 29.614 29.700 0.303 0.000 0.742 137 E HN 0.472 nan 8.360 nan 0.000 0.466 138 F N 1.647 121.549 119.950 -0.081 0.000 2.128 138 F HA -0.074 4.453 4.527 -0.000 0.000 0.295 138 F C 2.356 178.068 175.800 -0.147 0.000 1.100 138 F CA 1.418 59.299 58.000 -0.199 0.000 1.260 138 F CB -0.082 38.900 39.000 -0.030 0.000 1.009 138 F HN -0.161 nan 8.300 nan 0.000 0.476 139 K N 0.440 120.826 120.400 -0.024 0.000 2.209 139 K HA -0.172 4.147 4.320 -0.000 0.000 0.204 139 K C 1.838 178.333 176.600 -0.175 0.000 1.048 139 K CA 1.375 57.599 56.287 -0.105 0.000 0.940 139 K CB -0.049 32.486 32.500 0.057 0.000 0.729 139 K HN 0.281 nan 8.250 nan 0.000 0.451 140 K N -0.684 119.626 120.400 -0.149 0.000 2.305 140 K HA 0.029 4.349 4.320 -0.000 0.000 0.199 140 K C 1.849 178.334 176.600 -0.193 0.000 1.047 140 K CA 0.689 56.910 56.287 -0.110 0.000 0.976 140 K CB 0.262 32.756 32.500 -0.010 0.000 0.765 140 K HN 0.121 nan 8.250 nan 0.000 0.474 141 A N 1.185 123.739 122.820 -0.444 0.000 1.970 141 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 141 A C 1.917 179.273 177.584 -0.379 0.000 1.170 141 A CA 0.790 52.487 52.037 -0.565 0.000 0.645 141 A CB -0.109 18.081 19.000 -1.349 0.000 0.816 141 A HN 0.037 nan 8.150 nan 0.000 0.447 142 I N -0.141 120.162 120.570 -0.445 0.000 2.400 142 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 142 I C 2.894 178.910 176.117 -0.169 0.000 1.109 142 I CA 1.241 62.358 61.300 -0.305 0.000 1.425 142 I CB -1.633 36.140 38.000 -0.378 0.000 1.094 142 I HN 0.318 nan 8.210 nan 0.000 0.425 143 A N 1.208 123.935 122.820 -0.154 0.000 1.940 143 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 143 A C 2.551 180.096 177.584 -0.065 0.000 1.176 143 A CA 2.182 54.164 52.037 -0.091 0.000 0.631 143 A CB -0.737 18.220 19.000 -0.071 0.000 0.814 143 A HN 0.413 nan 8.150 nan 0.000 0.446 144 A N -0.357 122.425 122.820 -0.064 0.000 1.898 144 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 144 A C 2.459 180.029 177.584 -0.024 0.000 1.181 144 A CA 1.840 53.859 52.037 -0.030 0.000 0.620 144 A CB -0.917 18.079 19.000 -0.008 0.000 0.819 144 A HN 1.082 nan 8.150 nan 0.000 0.442 145 A N -0.043 122.757 122.820 -0.034 0.000 2.015 145 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 145 A C 1.705 179.280 177.584 -0.015 0.000 1.163 145 A CA 1.916 53.946 52.037 -0.013 0.000 0.646 145 A CB -0.627 18.372 19.000 -0.001 0.000 0.806 145 A HN 0.593 nan 8.150 nan 0.000 0.448 146 D N -0.458 119.923 120.400 -0.031 0.000 2.264 146 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 146 D C 1.738 178.023 176.300 -0.025 0.000 0.966 146 D CA 1.300 55.280 54.000 -0.033 0.000 0.864 146 D CB -0.047 40.725 40.800 -0.048 0.000 0.933 146 D HN 0.499 nan 8.370 nan 0.000 0.499 147 K N -0.796 119.592 120.400 -0.020 0.000 2.262 147 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 147 K C 1.418 178.012 176.600 -0.010 0.000 1.049 147 K CA 0.437 56.715 56.287 -0.015 0.000 0.979 147 K CB 0.434 32.927 32.500 -0.013 0.000 0.773 147 K HN 0.161 nan 8.250 nan 0.000 0.474 148 I N -0.274 120.292 120.570 -0.007 0.000 2.731 148 I HA -0.000 4.170 4.170 -0.000 0.000 0.260 148 I C 0.904 177.019 176.117 -0.003 0.000 1.138 148 I CA 0.487 61.785 61.300 -0.003 0.000 1.461 148 I CB 0.430 38.431 38.000 0.003 0.000 1.128 148 I HN -0.080 nan 8.210 nan 0.000 0.438 149 S N -0.963 114.735 115.700 -0.004 0.000 2.672 149 S HA 0.191 4.661 4.470 -0.000 0.000 0.271 149 S C -0.328 174.269 174.600 -0.005 0.000 1.171 149 S CA -0.220 57.978 58.200 -0.003 0.000 0.817 149 S CB 0.834 64.036 63.200 0.003 0.000 1.150 149 S HN 0.386 nan 8.310 nan 0.000 0.478 150 D N 0.103 120.500 120.400 -0.004 0.000 2.354 150 D HA 0.070 4.710 4.640 -0.000 0.000 0.209 150 D C 0.256 176.561 176.300 0.008 0.000 1.015 150 D CA 0.169 54.166 54.000 -0.005 0.000 0.867 150 D CB 0.220 41.016 40.800 -0.007 0.000 0.933 150 D HN 0.641 nan 8.370 nan 0.000 0.520 151 Q N 0.336 120.144 119.800 0.012 0.000 2.484 151 Q HA 0.579 4.919 4.340 -0.000 0.000 0.285 151 Q C -0.698 175.324 176.000 0.037 0.000 1.097 151 Q CA -1.159 54.658 55.803 0.023 0.000 0.802 151 Q CB 2.746 31.484 28.738 0.001 0.000 1.444 151 Q HN 0.008 nan 8.270 nan 0.000 0.429 152 V N -2.228 117.723 119.914 0.060 0.000 3.159 152 V HA 0.708 4.827 4.120 -0.000 0.000 0.308 152 V C -0.896 175.260 176.094 0.103 0.000 1.190 152 V CA -1.051 61.316 62.300 0.111 0.000 1.037 152 V CB 2.009 33.959 31.823 0.213 0.000 1.060 152 V HN 0.859 nan 8.190 nan 0.000 0.437 153 I N 2.054 122.726 120.570 0.170 0.000 2.389 153 I HA 0.460 4.629 4.170 -0.000 0.000 0.288 153 I C -0.946 175.427 176.117 0.426 0.000 0.999 153 I CA -0.203 61.198 61.300 0.168 0.000 1.129 153 I CB 1.697 39.744 38.000 0.080 0.000 1.288 153 I HN 0.552 nan 8.210 nan 0.000 0.444 154 F N 5.925 125.994 119.950 0.198 0.000 2.371 154 F HA 0.446 4.972 4.527 -0.000 0.000 0.363 154 F C 0.598 176.526 175.800 0.213 0.000 1.122 154 F CA -0.790 57.374 58.000 0.273 0.000 1.129 154 F CB 1.057 40.412 39.000 0.591 0.000 1.173 154 F HN 0.378 nan 8.300 nan 0.000 0.489 155 R N 2.825 123.474 120.500 0.249 0.000 2.393 155 R HA 0.383 4.723 4.340 -0.000 0.000 0.315 155 R C -1.059 175.387 176.300 0.244 0.000 0.952 155 R CA -0.278 55.935 56.100 0.189 0.000 0.842 155 R CB 1.833 32.170 30.300 0.061 0.000 1.163 155 R HN 0.590 nan 8.270 nan 0.000 0.450 156 S N 2.976 118.875 115.700 0.333 0.000 2.513 156 S HA 0.566 5.036 4.470 -0.000 0.000 0.299 156 S C -1.250 173.538 174.600 0.314 0.000 1.087 156 S CA -0.570 57.889 58.200 0.433 0.000 1.012 156 S CB 1.174 64.683 63.200 0.515 0.000 1.044 156 S HN 0.800 nan 8.310 nan 0.000 0.485 157 D N 2.600 123.225 120.400 0.375 0.000 3.309 157 D HA 0.287 4.926 4.640 -0.000 0.000 0.335 157 D C 0.149 176.663 176.300 0.357 0.000 1.393 157 D CA -0.527 53.626 54.000 0.255 0.000 0.963 157 D CB -0.086 40.808 40.800 0.156 0.000 1.431 157 D HN 0.430 nan 8.370 nan 0.000 0.583 158 K N -0.538 120.008 120.400 0.243 0.000 2.186 158 K HA 0.011 4.330 4.320 -0.000 0.000 0.202 158 K C 1.293 178.074 176.600 0.302 0.000 1.052 158 K CA 0.558 57.009 56.287 0.273 0.000 0.965 158 K CB 0.272 32.859 32.500 0.146 0.000 0.746 158 K HN 0.453 nan 8.250 nan 0.000 0.457 159 E N 0.944 121.272 120.200 0.214 0.000 2.485 159 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 159 E C -0.005 176.745 176.600 0.251 0.000 1.098 159 E CA -0.020 56.491 56.400 0.185 0.000 0.878 159 E CB -0.012 29.769 29.700 0.136 0.000 0.939 159 E HN 0.353 nan 8.360 nan 0.000 0.503 160 G N 0.310 109.207 108.800 0.161 0.000 2.408 160 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.682 160 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.682 160 G C -1.348 173.494 174.900 -0.096 0.000 1.303 160 G CA -0.505 44.536 45.100 -0.098 0.000 0.966 160 G HN 0.135 nan 8.290 nan 0.000 0.560 161 F N 1.728 121.489 119.950 -0.314 0.000 2.420 161 F HA 0.854 5.380 4.527 -0.000 0.000 0.342 161 F C 0.609 176.434 175.800 0.043 0.000 1.113 161 F CA -1.024 56.912 58.000 -0.106 0.000 1.059 161 F CB 1.093 40.013 39.000 -0.133 0.000 1.128 161 F HN 0.597 nan 8.300 nan 0.000 0.475 162 R N 6.814 126.959 120.500 -0.591 0.000 2.686 162 R HA 0.702 5.042 4.340 -0.000 0.000 0.286 162 R C -1.496 174.447 176.300 -0.594 0.000 0.969 162 R CA -0.963 54.832 56.100 -0.509 0.000 0.898 162 R CB 2.461 32.575 30.300 -0.310 0.000 1.183 162 R HN 0.620 nan 8.270 nan 0.000 0.456 163 I N 2.053 122.443 120.570 -0.300 0.000 2.478 163 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 163 I C -0.745 175.394 176.117 0.037 0.000 1.042 163 I CA -0.676 60.568 61.300 -0.094 0.000 1.067 163 I CB 2.175 40.085 38.000 -0.149 0.000 1.233 163 I HN 0.549 nan 8.210 nan 0.000 0.431 164 E N 4.797 125.045 120.200 0.081 0.000 2.288 164 E HA 0.849 5.199 4.350 -0.000 0.000 0.268 164 E C -1.073 175.565 176.600 0.063 0.000 0.885 164 E CA -0.922 55.511 56.400 0.055 0.000 0.767 164 E CB 2.856 32.570 29.700 0.023 0.000 1.220 164 E HN 0.655 nan 8.360 nan 0.000 0.427 165 A N 2.125 124.970 122.820 0.042 0.000 2.422 165 A HA 0.736 5.056 4.320 -0.000 0.000 0.302 165 A C -1.284 176.310 177.584 0.017 0.000 1.041 165 A CA -0.892 51.163 52.037 0.031 0.000 0.708 165 A CB 1.131 20.148 19.000 0.029 0.000 1.257 165 A HN 0.433 nan 8.150 nan 0.000 0.414 166 K N 0.599 121.006 120.400 0.011 0.000 2.422 166 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 166 K C 0.245 176.845 176.600 0.001 0.000 0.933 166 K CA -0.006 56.284 56.287 0.005 0.000 0.798 166 K CB 2.343 34.844 32.500 0.002 0.000 1.238 166 K HN 0.938 nan 8.250 nan 0.000 0.428 167 G N -0.109 108.691 108.800 -0.000 0.000 3.016 167 G HA2 0.215 4.175 3.960 -0.000 0.000 0.270 167 G HA3 0.215 4.175 3.960 -0.000 0.000 0.270 167 G C -0.463 174.435 174.900 -0.003 0.000 1.352 167 G CA -0.720 44.379 45.100 -0.002 0.000 1.060 167 G HN 0.685 nan 8.290 nan 0.000 0.538 168 D N -1.006 119.392 120.400 -0.004 0.000 2.340 168 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 168 D C 1.200 177.498 176.300 -0.003 0.000 1.039 168 D CA 0.381 54.379 54.000 -0.004 0.000 0.866 168 D CB 0.907 41.704 40.800 -0.005 0.000 0.913 168 D HN 0.099 nan 8.370 nan 0.000 0.523 169 V N 0.312 120.224 119.914 -0.003 0.000 3.392 169 V HA 0.091 4.211 4.120 -0.000 0.000 0.294 169 V C -0.739 175.354 176.094 -0.002 0.000 1.561 169 V CA -0.065 62.233 62.300 -0.002 0.000 1.056 169 V CB 0.575 32.396 31.823 -0.003 0.000 0.882 169 V HN 0.169 nan 8.190 nan 0.000 0.440 170 D N -0.443 119.956 120.400 -0.001 0.000 2.639 170 D HA 0.627 5.267 4.640 -0.000 0.000 0.271 170 D C -0.736 175.565 176.300 0.002 0.000 1.254 170 D CA -0.086 53.914 54.000 0.000 0.000 0.810 170 D CB 1.609 42.410 40.800 0.001 0.000 1.351 170 D HN 0.155 nan 8.370 nan 0.000 0.427 171 S N -1.021 114.681 115.700 0.003 0.000 2.570 171 S HA 0.783 5.252 4.470 -0.000 0.000 0.270 171 S C -1.218 173.388 174.600 0.010 0.000 1.149 171 S CA -0.899 57.304 58.200 0.006 0.000 0.837 171 S CB 1.330 64.533 63.200 0.003 0.000 1.124 171 S HN 0.717 nan 8.310 nan 0.000 0.465 172 I N 1.060 121.640 120.570 0.016 0.000 2.802 172 I HA 0.725 4.895 4.170 -0.000 0.000 0.298 172 I C -1.766 174.372 176.117 0.034 0.000 1.176 172 I CA -0.895 60.420 61.300 0.025 0.000 1.025 172 I CB 2.196 40.214 38.000 0.029 0.000 1.243 172 I HN 0.697 nan 8.210 nan 0.000 0.424 173 V N 6.123 126.062 119.914 0.042 0.000 2.733 173 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 173 V C -1.117 175.028 176.094 0.085 0.000 1.084 173 V CA -0.637 61.690 62.300 0.044 0.000 0.905 173 V CB 1.891 33.713 31.823 -0.002 0.000 1.010 173 V HN 0.511 nan 8.190 nan 0.000 0.424 174 F N 4.949 124.863 119.950 -0.061 0.000 2.332 174 F HA 0.575 5.102 4.527 -0.000 0.000 0.368 174 F C -0.193 175.577 175.800 -0.049 0.000 1.110 174 F CA 0.011 57.978 58.000 -0.054 0.000 1.087 174 F CB 0.365 39.316 39.000 -0.082 0.000 1.235 174 F HN 0.683 nan 8.300 nan 0.000 0.470 175 H N 7.131 125.857 119.070 -0.574 0.000 2.538 175 H HA 0.613 5.168 4.556 -0.000 0.000 0.353 175 H C -1.310 173.696 175.328 -0.536 0.000 1.109 175 H CA -1.201 54.576 56.048 -0.452 0.000 1.192 175 H CB 1.483 31.094 29.762 -0.252 0.000 1.555 175 H HN 0.680 nan 8.280 nan 0.000 0.518 176 M N 4.555 123.965 119.600 -0.317 0.000 2.122 176 M HA 0.115 4.595 4.480 -0.000 0.000 0.269 176 M C -0.124 175.957 176.300 -0.365 0.000 0.954 176 M CA -0.799 54.261 55.300 -0.400 0.000 0.998 176 M CB 1.957 34.426 32.600 -0.218 0.000 1.755 176 M HN 0.694 nan 8.290 nan 0.000 0.459 177 T N -1.818 112.438 114.554 -0.498 0.000 2.791 177 T HA 0.049 4.399 4.350 -0.000 0.000 0.323 177 T C 1.185 175.748 174.700 -0.229 0.000 1.082 177 T CA 0.113 62.032 62.100 -0.301 0.000 1.084 177 T CB 0.661 69.388 68.868 -0.233 0.000 0.992 177 T HN 0.841 nan 8.240 nan 0.000 0.547 178 E N 0.306 120.414 120.200 -0.153 0.000 2.209 178 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 178 E C 1.663 178.260 176.600 -0.005 0.000 0.993 178 E CA 1.471 57.850 56.400 -0.036 0.000 0.819 178 E CB -0.883 28.979 29.700 0.270 0.000 0.745 178 E HN 0.704 nan 8.360 nan 0.000 0.477 179 T N 1.249 115.783 114.554 -0.032 0.000 2.962 179 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 179 T C 1.246 175.918 174.700 -0.046 0.000 1.088 179 T CA 1.538 63.620 62.100 -0.028 0.000 1.127 179 T CB -0.134 68.712 68.868 -0.037 0.000 0.883 179 T HN 0.562 nan 8.240 nan 0.000 0.493 180 E N 0.091 120.243 120.200 -0.080 0.000 2.489 180 E HA 0.243 4.593 4.350 -0.000 0.000 0.204 180 E C 0.265 176.836 176.600 -0.048 0.000 1.006 180 E CA -0.176 56.180 56.400 -0.074 0.000 0.936 180 E CB 0.179 29.808 29.700 -0.118 0.000 1.002 180 E HN 0.354 nan 8.360 nan 0.000 0.488 181 L N 1.365 122.559 121.223 -0.049 0.000 2.399 181 L HA 0.284 4.624 4.340 -0.000 0.000 0.266 181 L C 1.456 178.330 176.870 0.007 0.000 1.114 181 L CA -0.460 54.369 54.840 -0.019 0.000 0.804 181 L CB 1.182 43.215 42.059 -0.044 0.000 1.146 181 L HN 0.020 nan 8.230 nan 0.000 0.451 182 I N 0.375 120.951 120.570 0.009 0.000 2.113 182 I HA -0.176 3.994 4.170 -0.000 0.000 0.238 182 I C 0.474 176.602 176.117 0.020 0.000 1.070 182 I CA 1.508 62.813 61.300 0.008 0.000 1.332 182 I CB 0.054 38.051 38.000 -0.005 0.000 1.044 182 I HN 0.666 nan 8.210 nan 0.000 0.402 183 E N -0.652 119.564 120.200 0.028 0.000 2.393 183 E HA 0.540 4.890 4.350 -0.000 0.000 0.273 183 E C -1.484 175.210 176.600 0.157 0.000 0.918 183 E CA -0.709 55.724 56.400 0.056 0.000 0.773 183 E CB 2.976 32.678 29.700 0.004 0.000 1.275 183 E HN -0.042 nan 8.360 nan 0.000 0.451 184 F N 2.752 122.673 119.950 -0.050 0.000 2.651 184 F HA 0.174 4.701 4.527 -0.000 0.000 0.327 184 F C -0.570 175.216 175.800 -0.024 0.000 1.133 184 F CA -0.895 57.079 58.000 -0.044 0.000 1.076 184 F CB 1.261 40.256 39.000 -0.009 0.000 1.315 184 F HN 0.476 nan 8.300 nan 0.000 0.499 185 N N 2.968 121.346 118.700 -0.536 0.000 2.336 185 N HA 0.163 4.903 4.740 -0.000 0.000 0.189 185 N C 1.296 176.430 175.510 -0.627 0.000 1.113 185 N CA 0.726 53.520 53.050 -0.428 0.000 0.858 185 N CB 0.384 38.715 38.487 -0.259 0.000 0.970 185 N HN 1.207 nan 8.380 nan 0.000 0.471 186 G N -0.324 107.599 108.800 -1.462 0.000 2.175 186 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.265 186 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.265 186 G C 0.461 175.129 174.900 -0.386 0.000 0.979 186 G CA 0.388 44.898 45.100 -0.983 0.000 0.663 186 G HN 0.781 nan 8.290 nan 0.000 0.533 187 G N -0.456 108.135 108.800 -0.347 0.000 2.554 187 G HA2 0.455 4.415 3.960 -0.000 0.000 0.238 187 G HA3 0.455 4.415 3.960 -0.000 0.000 0.238 187 G C -0.069 174.834 174.900 0.006 0.000 1.259 187 G CA -0.110 44.921 45.100 -0.114 0.000 0.843 187 G HN 0.361 nan 8.290 nan 0.000 0.582 188 E N -0.134 120.095 120.200 0.050 0.000 2.223 188 E HA 0.548 4.897 4.350 -0.000 0.000 0.282 188 E C 0.295 176.970 176.600 0.124 0.000 1.046 188 E CA 0.396 56.856 56.400 0.100 0.000 0.857 188 E CB 1.337 31.084 29.700 0.079 0.000 1.055 188 E HN 0.728 nan 8.360 nan 0.000 0.409 189 A N 3.887 126.811 122.820 0.172 0.000 2.594 189 A HA 0.817 5.137 4.320 -0.000 0.000 0.295 189 A C -1.148 176.565 177.584 0.215 0.000 1.071 189 A CA -0.770 51.387 52.037 0.199 0.000 0.685 189 A CB 1.701 20.844 19.000 0.238 0.000 1.285 189 A HN 0.486 nan 8.150 nan 0.000 0.405 190 R N 1.322 121.932 120.500 0.183 0.000 2.745 190 R HA 0.552 4.892 4.340 -0.000 0.000 0.290 190 R C -1.828 174.509 176.300 0.062 0.000 1.260 190 R CA 0.046 56.233 56.100 0.145 0.000 1.045 190 R CB 1.378 31.730 30.300 0.088 0.000 1.257 190 R HN 0.762 nan 8.270 nan 0.000 0.400 191 S N 4.312 120.029 115.700 0.030 0.000 2.549 191 S HA 0.529 4.998 4.470 -0.000 0.000 0.280 191 S C -0.930 173.319 174.600 -0.584 0.000 1.109 191 S CA -0.744 57.290 58.200 -0.276 0.000 0.905 191 S CB 2.101 65.133 63.200 -0.280 0.000 1.081 191 S HN 0.652 nan 8.310 nan 0.000 0.477 192 M N 3.053 122.211 119.600 -0.737 0.000 2.472 192 M HA 0.694 5.174 4.480 -0.000 0.000 0.331 192 M C -2.007 173.694 176.300 -0.999 0.000 1.170 192 M CA -0.292 54.629 55.300 -0.632 0.000 1.009 192 M CB 0.645 33.066 32.600 -0.299 0.000 1.672 192 M HN 0.701 nan 8.290 nan 0.000 0.453 193 F N -0.028 119.824 119.950 -0.163 0.000 2.692 193 F HA 0.485 5.012 4.527 -0.000 0.000 0.320 193 F C -0.091 175.662 175.800 -0.079 0.000 1.123 193 F CA -0.919 56.994 58.000 -0.145 0.000 0.961 193 F CB 1.935 40.787 39.000 -0.246 0.000 1.383 193 F HN 0.582 nan 8.300 nan 0.000 0.483 194 S N -0.038 115.775 115.700 0.188 0.000 2.438 194 S HA 0.357 4.827 4.470 -0.000 0.000 0.293 194 S C 0.367 175.016 174.600 0.081 0.000 1.141 194 S CA -0.706 57.563 58.200 0.115 0.000 1.080 194 S CB 1.271 64.558 63.200 0.146 0.000 0.978 194 S HN 0.460 nan 8.310 nan 0.000 0.479 195 V N 2.445 122.381 119.914 0.037 0.000 2.568 195 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 195 V C 2.517 178.572 176.094 -0.067 0.000 1.072 195 V CA 2.162 64.459 62.300 -0.004 0.000 1.084 195 V CB -0.875 30.941 31.823 -0.012 0.000 0.676 195 V HN 0.994 nan 8.190 nan 0.000 0.469 196 D N -0.400 119.957 120.400 -0.071 0.000 2.108 196 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 196 D C 2.068 178.190 176.300 -0.296 0.000 0.995 196 D CA 2.011 55.909 54.000 -0.169 0.000 0.834 196 D CB -0.123 40.569 40.800 -0.179 0.000 0.967 196 D HN 0.526 nan 8.370 nan 0.000 0.446 197 Y N 0.855 120.943 120.300 -0.353 0.000 2.114 197 Y HA -0.105 4.445 4.550 -0.000 0.000 0.284 197 Y C 2.644 177.886 175.900 -1.096 0.000 1.143 197 Y CA 0.786 58.442 58.100 -0.740 0.000 1.135 197 Y CB -0.415 37.630 38.460 -0.693 0.000 0.980 197 Y HN -0.012 nan 8.280 nan 0.000 0.499 198 L N 0.230 121.183 121.223 -0.449 0.000 2.129 198 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 198 L C 2.425 179.212 176.870 -0.138 0.000 1.087 198 L CA 1.788 56.512 54.840 -0.195 0.000 0.757 198 L CB -0.480 41.610 42.059 0.052 0.000 0.896 198 L HN 0.239 nan 8.230 nan 0.000 0.434 199 K N 0.076 120.360 120.400 -0.194 0.000 2.228 199 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 199 K C 1.979 178.487 176.600 -0.153 0.000 1.051 199 K CA 0.928 57.131 56.287 -0.141 0.000 0.960 199 K CB 0.232 32.653 32.500 -0.132 0.000 0.743 199 K HN 0.040 nan 8.250 nan 0.000 0.458 200 E N 0.161 120.197 120.200 -0.273 0.000 2.158 200 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 200 E C 1.380 177.902 176.600 -0.130 0.000 0.982 200 E CA 1.206 57.465 56.400 -0.236 0.000 0.823 200 E CB -0.124 29.370 29.700 -0.342 0.000 0.766 200 E HN 0.377 nan 8.360 nan 0.000 0.468 201 F N -0.816 118.978 119.950 -0.260 0.000 2.163 201 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 201 F C 2.254 177.935 175.800 -0.198 0.000 1.094 201 F CA 0.234 57.942 58.000 -0.487 0.000 1.290 201 F CB -0.212 38.582 39.000 -0.343 0.000 1.017 201 F HN 0.105 nan 8.300 nan 0.000 0.483 202 C N 0.554 119.948 119.300 0.157 0.000 2.422 202 C HA -0.113 4.347 4.460 -0.000 0.000 0.286 202 C C 2.581 177.580 174.990 0.015 0.000 1.412 202 C CA 0.460 59.549 59.018 0.118 0.000 1.786 202 C CB -0.915 26.884 27.740 0.099 0.000 1.835 202 C HN 0.299 nan 8.230 nan 0.000 0.533 203 K N 0.418 120.813 120.400 -0.008 0.000 2.025 203 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 203 K C 1.826 178.416 176.600 -0.015 0.000 1.049 203 K CA 0.804 57.084 56.287 -0.011 0.000 0.933 203 K CB -1.012 31.479 32.500 -0.015 0.000 0.714 203 K HN 0.373 nan 8.250 nan 0.000 0.438 204 V N 0.852 120.749 119.914 -0.027 0.000 3.541 204 V HA 0.044 4.163 4.120 -0.000 0.000 0.272 204 V C 0.231 176.253 176.094 -0.121 0.000 1.215 204 V CA 0.507 62.781 62.300 -0.044 0.000 1.176 204 V CB -0.779 31.048 31.823 0.006 0.000 0.854 204 V HN 0.274 nan 8.190 nan 0.000 0.496 205 A N -1.567 121.176 122.820 -0.128 0.000 2.515 205 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 205 A C -0.150 177.436 177.584 0.002 0.000 1.059 205 A CA 0.063 52.038 52.037 -0.103 0.000 0.698 205 A CB 1.742 20.596 19.000 -0.244 0.000 1.289 205 A HN 0.429 nan 8.150 nan 0.000 0.404 206 G N -0.530 108.290 108.800 0.034 0.000 3.015 206 G HA2 0.573 4.533 3.960 -0.000 0.000 0.281 206 G HA3 0.573 4.533 3.960 -0.000 0.000 0.281 206 G C -0.220 174.725 174.900 0.075 0.000 1.386 206 G CA 0.057 45.188 45.100 0.051 0.000 0.959 206 G HN 1.225 nan 8.290 nan 0.000 0.522 207 S N -1.359 114.380 115.700 0.067 0.000 2.560 207 S HA 0.448 4.918 4.470 -0.000 0.000 0.284 207 S C 1.435 176.071 174.600 0.059 0.000 1.327 207 S CA 1.516 59.759 58.200 0.072 0.000 1.055 207 S CB 0.349 63.585 63.200 0.059 0.000 0.868 207 S HN 2.318 nan 8.310 nan 0.000 0.506 208 G N 4.062 112.900 108.800 0.063 0.000 2.253 208 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.209 208 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.209 208 G C -0.184 174.746 174.900 0.051 0.000 0.997 208 G CA 0.052 45.182 45.100 0.049 0.000 0.640 208 G HN 0.666 nan 8.290 nan 0.000 0.496 209 D N 0.251 120.693 120.400 0.069 0.000 2.388 209 D HA 0.672 5.312 4.640 -0.000 0.000 0.254 209 D C 0.723 177.070 176.300 0.079 0.000 1.111 209 D CA -0.169 53.876 54.000 0.075 0.000 0.993 209 D CB 1.303 42.165 40.800 0.103 0.000 1.118 209 D HN 0.205 nan 8.370 nan 0.000 0.502 210 L N 0.487 121.746 121.223 0.061 0.000 2.332 210 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 210 L C -0.601 176.259 176.870 -0.015 0.000 1.016 210 L CA -1.049 53.803 54.840 0.020 0.000 0.809 210 L CB 1.514 43.568 42.059 -0.008 0.000 1.280 210 L HN 0.156 nan 8.230 nan 0.000 0.447 211 L N 0.406 121.557 121.223 -0.121 0.000 2.505 211 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 211 L C -0.847 175.804 176.870 -0.365 0.000 0.954 211 L CA 0.214 54.862 54.840 -0.320 0.000 0.852 211 L CB 2.237 44.027 42.059 -0.448 0.000 1.282 211 L HN 0.461 nan 8.230 nan 0.000 0.403 212 T N 6.152 120.461 114.554 -0.408 0.000 2.794 212 T HA 0.684 5.033 4.350 -0.000 0.000 0.280 212 T C -0.277 174.104 174.700 -0.533 0.000 0.987 212 T CA -0.095 61.757 62.100 -0.414 0.000 0.993 212 T CB 0.925 69.600 68.868 -0.321 0.000 0.939 212 T HN 0.460 nan 8.240 nan 0.000 0.449 213 I N 3.365 123.589 120.570 -0.577 0.000 2.436 213 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 213 I C -0.255 175.561 176.117 -0.501 0.000 1.010 213 I CA -0.923 60.082 61.300 -0.492 0.000 1.098 213 I CB 1.387 39.084 38.000 -0.505 0.000 1.266 213 I HN 0.517 nan 8.210 nan 0.000 0.434 214 H N 6.624 125.634 119.070 -0.100 0.000 2.595 214 H HA 0.484 5.040 4.556 -0.000 0.000 0.313 214 H C -1.065 174.296 175.328 0.055 0.000 1.023 214 H CA -0.625 55.398 56.048 -0.041 0.000 1.218 214 H CB 2.290 32.016 29.762 -0.060 0.000 1.403 214 H HN 0.317 nan 8.280 nan 0.000 0.477 215 L N 2.535 123.870 121.223 0.186 0.000 2.354 215 L HA 0.700 5.040 4.340 -0.000 0.000 0.269 215 L C 0.091 177.114 176.870 0.255 0.000 1.005 215 L CA -0.230 54.786 54.840 0.293 0.000 0.819 215 L CB 2.092 44.384 42.059 0.389 0.000 1.311 215 L HN 0.718 nan 8.230 nan 0.000 0.423 216 G N 0.964 109.952 108.800 0.313 0.000 3.086 216 G HA2 0.546 4.506 3.960 -0.000 0.000 0.282 216 G HA3 0.546 4.506 3.960 -0.000 0.000 0.282 216 G C -1.419 173.686 174.900 0.341 0.000 1.343 216 G CA -0.490 44.804 45.100 0.324 0.000 0.895 216 G HN 0.452 nan 8.290 nan 0.000 0.557 217 T N 1.062 115.827 114.554 0.352 0.000 2.770 217 T HA 0.388 4.738 4.350 -0.000 0.000 0.297 217 T C 0.233 174.883 174.700 -0.082 0.000 0.997 217 T CA -0.108 62.069 62.100 0.128 0.000 0.949 217 T CB 0.214 69.132 68.868 0.085 0.000 0.941 217 T HN 0.682 nan 8.240 nan 0.000 0.457 218 N N 1.594 120.222 118.700 -0.119 0.000 2.754 218 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 218 N C -1.138 174.172 175.510 -0.333 0.000 1.093 218 N CA 0.539 53.442 53.050 -0.245 0.000 0.699 218 N CB -1.042 37.273 38.487 -0.286 0.000 1.016 218 N HN 0.599 nan 8.380 nan 0.000 0.552 219 Y N -1.169 119.155 120.300 0.040 0.000 2.633 219 Y HA 0.560 5.110 4.550 -0.000 0.000 0.339 219 Y C -2.223 173.787 175.900 0.183 0.000 1.045 219 Y CA -2.198 55.955 58.100 0.088 0.000 1.098 219 Y CB 1.531 40.046 38.460 0.091 0.000 1.296 219 Y HN -0.187 nan 8.280 nan 0.000 0.494 220 P HA 0.112 nan 4.420 nan 0.000 0.275 220 P C -1.380 176.116 177.300 0.326 0.000 1.266 220 P CA -0.289 63.020 63.100 0.349 0.000 0.793 220 P CB 0.858 32.675 31.700 0.195 0.000 1.074 221 V N 1.131 121.129 119.914 0.140 0.000 2.555 221 V HA 0.437 4.556 4.120 -0.000 0.000 0.302 221 V C -0.558 175.535 176.094 -0.002 0.000 1.038 221 V CA -0.816 61.502 62.300 0.029 0.000 0.887 221 V CB 1.158 32.774 31.823 -0.344 0.000 0.991 221 V HN 0.351 nan 8.190 nan 0.000 0.434 222 R N 6.388 126.918 120.500 0.050 0.000 2.255 222 R HA 0.590 4.930 4.340 -0.000 0.000 0.326 222 R C -1.250 175.019 176.300 -0.052 0.000 0.986 222 R CA -0.469 55.645 56.100 0.024 0.000 0.847 222 R CB 1.318 31.672 30.300 0.090 0.000 1.111 222 R HN 0.624 nan 8.270 nan 0.000 0.452 223 L N 4.119 125.258 121.223 -0.139 0.000 2.337 223 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 223 L C -0.689 175.871 176.870 -0.516 0.000 1.018 223 L CA -0.873 53.730 54.840 -0.394 0.000 0.876 223 L CB 1.651 43.556 42.059 -0.256 0.000 1.236 223 L HN 0.312 nan 8.230 nan 0.000 0.436 224 V N 2.937 122.547 119.914 -0.507 0.000 2.348 224 V HA 0.374 4.494 4.120 -0.000 0.000 0.270 224 V C -0.160 175.686 176.094 -0.414 0.000 1.037 224 V CA -0.316 61.788 62.300 -0.327 0.000 0.872 224 V CB 0.363 32.100 31.823 -0.143 0.000 1.002 224 V HN 0.310 nan 8.190 nan 0.000 0.464 225 F N 2.502 122.389 119.950 -0.105 0.000 2.422 225 F HA 0.563 5.090 4.527 -0.000 0.000 0.333 225 F C 0.726 176.483 175.800 -0.073 0.000 1.095 225 F CA -0.953 57.001 58.000 -0.077 0.000 1.038 225 F CB 1.297 40.273 39.000 -0.039 0.000 1.156 225 F HN 0.345 nan 8.300 nan 0.000 0.483 226 E N 4.631 124.906 120.200 0.124 0.000 2.042 226 E HA 0.315 4.665 4.350 -0.000 0.000 0.260 226 E C -0.529 176.108 176.600 0.062 0.000 0.975 226 E CA -0.122 56.310 56.400 0.053 0.000 0.799 226 E CB 0.691 30.403 29.700 0.020 0.000 1.131 226 E HN 0.534 nan 8.360 nan 0.000 0.423 227 L N 0.491 121.738 121.223 0.041 0.000 2.375 227 L HA 0.347 4.686 4.340 -0.000 0.000 0.268 227 L C 0.733 177.594 176.870 -0.015 0.000 1.058 227 L CA -1.248 53.599 54.840 0.012 0.000 0.803 227 L CB 0.977 43.025 42.059 -0.019 0.000 1.212 227 L HN 0.142 nan 8.230 nan 0.000 0.451 228 V N 1.188 121.092 119.914 -0.018 0.000 5.767 228 V HA -0.216 3.904 4.120 -0.000 0.000 0.311 228 V C 0.918 176.998 176.094 -0.023 0.000 0.532 228 V CA 0.814 63.097 62.300 -0.028 0.000 0.659 228 V CB -2.479 29.312 31.823 -0.053 0.000 0.353 228 V HN 1.274 nan 8.190 nan 0.000 1.082 229 G N 0.070 108.865 108.800 -0.008 0.000 2.363 229 G HA2 0.193 4.153 3.960 -0.000 0.000 0.286 229 G HA3 0.193 4.153 3.960 -0.000 0.000 0.286 229 G C 1.504 176.398 174.900 -0.010 0.000 0.975 229 G CA 0.749 45.847 45.100 -0.005 0.000 1.309 229 G HN 2.674 nan 8.290 nan 0.000 0.491 230 G N -0.043 108.753 108.800 -0.007 0.000 2.225 230 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.272 230 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.272 230 G C 1.252 176.137 174.900 -0.025 0.000 0.996 230 G CA 1.407 46.500 45.100 -0.012 0.000 0.710 230 G HN 0.982 nan 8.290 nan 0.000 0.522 231 R N -0.314 120.163 120.500 -0.038 0.000 2.265 231 R HA 0.486 4.826 4.340 -0.000 0.000 0.194 231 R C 1.088 177.339 176.300 -0.082 0.000 0.931 231 R CA 0.907 56.970 56.100 -0.062 0.000 1.032 231 R CB 0.485 30.737 30.300 -0.080 0.000 0.980 231 R HN 0.580 nan 8.270 nan 0.000 0.497 232 A N 1.374 124.155 122.820 -0.066 0.000 2.374 232 A HA 0.406 4.726 4.320 -0.000 0.000 0.305 232 A C -1.180 176.378 177.584 -0.043 0.000 1.053 232 A CA -0.636 51.358 52.037 -0.071 0.000 0.726 232 A CB 1.373 20.321 19.000 -0.087 0.000 1.229 232 A HN 0.017 nan 8.150 nan 0.000 0.431 233 K N 2.668 123.042 120.400 -0.044 0.000 2.367 233 K HA 0.574 4.894 4.320 -0.000 0.000 0.263 233 K C -1.554 175.011 176.600 -0.058 0.000 1.000 233 K CA -0.295 55.974 56.287 -0.030 0.000 0.891 233 K CB 1.135 33.618 32.500 -0.027 0.000 1.117 233 K HN 0.434 nan 8.250 nan 0.000 0.443 234 V N 4.394 124.281 119.914 -0.045 0.000 2.357 234 V HA 0.254 4.373 4.120 -0.000 0.000 0.284 234 V C -0.358 175.657 176.094 -0.132 0.000 1.018 234 V CA -0.716 61.487 62.300 -0.162 0.000 0.841 234 V CB 1.242 32.906 31.823 -0.265 0.000 0.991 234 V HN 0.787 nan 8.190 nan 0.000 0.437 235 E N 4.236 124.284 120.200 -0.253 0.000 2.166 235 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 235 E C -1.773 174.618 176.600 -0.349 0.000 0.941 235 E CA -0.583 55.689 56.400 -0.213 0.000 0.784 235 E CB 1.364 30.987 29.700 -0.129 0.000 1.115 235 E HN 0.651 nan 8.360 nan 0.000 0.399 236 Y N 3.870 124.073 120.300 -0.162 0.000 2.341 236 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 236 Y C -0.175 175.526 175.900 -0.332 0.000 0.965 236 Y CA -0.992 56.852 58.100 -0.427 0.000 1.108 236 Y CB 1.504 39.355 38.460 -1.015 0.000 1.180 236 Y HN 0.389 nan 8.280 nan 0.000 0.458 237 I N 5.451 125.982 120.570 -0.067 0.000 2.382 237 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 237 I C -1.189 174.933 176.117 0.008 0.000 1.002 237 I CA -0.770 60.514 61.300 -0.027 0.000 1.135 237 I CB 1.514 39.509 38.000 -0.009 0.000 1.288 237 I HN 0.352 nan 8.210 nan 0.000 0.448 238 L N 6.594 127.828 121.223 0.019 0.000 2.329 238 L HA 0.797 5.137 4.340 -0.000 0.000 0.279 238 L C 0.150 177.063 176.870 0.072 0.000 1.014 238 L CA -0.101 54.755 54.840 0.026 0.000 0.814 238 L CB 1.550 43.646 42.059 0.061 0.000 1.257 238 L HN 0.673 nan 8.230 nan 0.000 0.424 239 A N 6.765 129.620 122.820 0.057 0.000 2.371 239 A HA 0.657 4.977 4.320 -0.000 0.000 0.257 239 A C -2.438 175.300 177.584 0.256 0.000 1.089 239 A CA -1.001 51.113 52.037 0.129 0.000 0.794 239 A CB -0.518 18.508 19.000 0.043 0.000 1.029 239 A HN 0.645 nan 8.150 nan 0.000 0.488 240 P HA 0.318 nan 4.420 nan 0.000 0.278 240 P C -1.044 176.205 177.300 -0.084 0.000 1.266 240 P CA -0.499 62.594 63.100 -0.011 0.000 0.807 240 P CB 0.794 32.389 31.700 -0.175 0.000 1.094 241 R N 1.286 121.664 120.500 -0.203 0.000 2.215 241 R HA 0.489 4.829 4.340 -0.000 0.000 0.336 241 R C 0.000 176.205 176.300 -0.158 0.000 0.996 241 R CA -0.677 55.348 56.100 -0.124 0.000 0.847 241 R CB 0.352 30.588 30.300 -0.106 0.000 1.127 241 R HN 0.477 nan 8.270 nan 0.000 0.465 242 I N 3.369 123.873 120.570 -0.111 0.000 2.416 242 I HA 0.012 4.182 4.170 -0.000 0.000 0.288 242 I C 0.612 176.676 176.117 -0.088 0.000 1.051 242 I CA -0.355 60.879 61.300 -0.111 0.000 1.375 242 I CB 0.840 38.785 38.000 -0.091 0.000 1.407 242 I HN 0.325 nan 8.210 nan 0.000 0.516 243 E N 5.100 125.245 120.200 -0.091 0.000 2.161 243 E HA -0.005 4.344 4.350 -0.000 0.000 0.263 243 E C 0.003 176.571 176.600 -0.055 0.000 1.185 243 E CA 0.040 56.398 56.400 -0.069 0.000 0.938 243 E CB 0.545 30.206 29.700 -0.066 0.000 1.023 243 E HN 0.445 nan 8.360 nan 0.000 0.433 244 S N 3.779 119.452 115.700 -0.044 0.000 2.455 244 S HA 0.024 4.493 4.470 -0.000 0.000 0.278 244 S C 0.355 174.938 174.600 -0.029 0.000 1.216 244 S CA -0.695 57.484 58.200 -0.035 0.000 1.055 244 S CB 0.344 63.527 63.200 -0.029 0.000 0.939 244 S HN 0.425 nan 8.310 nan 0.000 0.494 245 E N 0.000 120.183 120.200 -0.028 0.000 2.725 245 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 245 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 245 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440