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 3ifv_1_B DATA FIRST_RESID 2 DATA SEQUENCE FKAIVSAATL RDALDSVSVL VDECKIRLNE ESLSIRAVDP ANVGMVDLTL DATA SEQUENCE DAAAFESYEA HGGVIGVNLS RLEEVAGMAG AGDLIHLTLX XXXXKLNIRI DATA SEQUENCE DGLSYTLALI DPDSIRQEPD IPXXXLAANI VLEGTHLDRG IKAADMVSDH DATA SEQUENCE IRLRVDGAEE TFHIEAEGDT DDVDLSLPPA DLISIEAGAA DSLFSLDYLK DATA SEQUENCE DMNKAIPTDA EVTVELGEEF PVKLHYQIAE GMGTITYMLA PR 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.699 175.800 -0.169 0.000 0.967 2 F CA 0.000 57.903 58.000 -0.161 0.000 1.383 2 F CB 0.000 38.922 39.000 -0.130 0.000 1.145 3 K N 5.359 125.189 120.400 -0.949 0.000 2.581 3 K HA 0.900 5.220 4.320 -0.000 0.000 0.249 3 K C -1.556 174.549 176.600 -0.825 0.000 0.966 3 K CA -0.922 54.863 56.287 -0.836 0.000 0.811 3 K CB 2.223 34.491 32.500 -0.387 0.000 1.223 3 K HN 0.757 nan 8.250 nan 0.000 0.438 4 A N 3.451 125.837 122.820 -0.724 0.000 2.520 4 A HA 0.773 5.093 4.320 -0.000 0.000 0.298 4 A C -1.261 176.245 177.584 -0.131 0.000 1.051 4 A CA -0.773 51.022 52.037 -0.403 0.000 0.690 4 A CB 1.013 19.784 19.000 -0.383 0.000 1.281 4 A HN 0.678 nan 8.150 nan 0.000 0.402 5 I N 1.839 122.414 120.570 0.008 0.000 2.436 5 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 5 I C -0.732 175.446 176.117 0.101 0.000 1.010 5 I CA -1.013 60.239 61.300 -0.079 0.000 1.098 5 I CB 1.739 39.621 38.000 -0.196 0.000 1.266 5 I HN 0.460 nan 8.210 nan 0.000 0.434 6 V N 4.986 124.923 119.914 0.040 0.000 3.049 6 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 6 V C -0.144 175.913 176.094 -0.062 0.000 1.148 6 V CA -0.394 61.903 62.300 -0.005 0.000 0.990 6 V CB 2.620 34.399 31.823 -0.073 0.000 1.039 6 V HN 0.868 nan 8.190 nan 0.000 0.430 7 S N 4.850 120.499 115.700 -0.086 0.000 2.564 7 S HA 0.496 4.966 4.470 -0.000 0.000 0.278 7 S C 1.337 175.904 174.600 -0.054 0.000 1.333 7 S CA 0.409 58.573 58.200 -0.061 0.000 1.048 7 S CB 1.451 64.616 63.200 -0.059 0.000 0.900 7 S HN 1.858 nan 8.310 nan 0.000 0.505 8 A N 4.206 127.009 122.820 -0.029 0.000 1.883 8 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 8 A C 2.471 180.040 177.584 -0.025 0.000 1.186 8 A CA 2.022 54.048 52.037 -0.019 0.000 0.624 8 A CB -1.712 17.285 19.000 -0.006 0.000 0.822 8 A HN 1.517 nan 8.150 nan 0.000 0.444 9 A N -1.205 121.600 122.820 -0.026 0.000 1.933 9 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 9 A C 2.287 179.850 177.584 -0.036 0.000 1.175 9 A CA 2.304 54.327 52.037 -0.024 0.000 0.628 9 A CB -1.224 17.764 19.000 -0.019 0.000 0.814 9 A HN 0.464 nan 8.150 nan 0.000 0.444 10 T N 0.011 114.527 114.554 -0.064 0.000 2.674 10 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 10 T C 1.847 176.491 174.700 -0.094 0.000 1.039 10 T CA 1.557 63.599 62.100 -0.098 0.000 1.150 10 T CB -0.372 68.393 68.868 -0.172 0.000 0.864 10 T HN 0.334 nan 8.240 nan 0.000 0.427 11 L N 0.984 122.157 121.223 -0.083 0.000 2.093 11 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 11 L C 2.524 179.384 176.870 -0.018 0.000 1.085 11 L CA 1.605 56.416 54.840 -0.049 0.000 0.755 11 L CB -0.354 41.698 42.059 -0.012 0.000 0.904 11 L HN 0.057 nan 8.230 nan 0.000 0.435 12 R N -0.441 120.051 120.500 -0.015 0.000 2.073 12 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 12 R C 1.938 178.244 176.300 0.009 0.000 1.134 12 R CA 1.644 57.743 56.100 -0.001 0.000 0.952 12 R CB -0.594 29.704 30.300 -0.003 0.000 0.850 12 R HN 0.416 nan 8.270 nan 0.000 0.433 13 D N 0.344 120.747 120.400 0.005 0.000 2.144 13 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 13 D C 1.746 178.065 176.300 0.032 0.000 0.984 13 D CA 1.432 55.450 54.000 0.029 0.000 0.834 13 D CB -0.160 40.657 40.800 0.028 0.000 0.955 13 D HN 0.239 nan 8.370 nan 0.000 0.465 14 A N 0.471 123.288 122.820 -0.004 0.000 1.873 14 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 14 A C 2.372 179.961 177.584 0.009 0.000 1.186 14 A CA 0.912 52.939 52.037 -0.017 0.000 0.616 14 A CB -0.722 18.255 19.000 -0.038 0.000 0.823 14 A HN 0.224 nan 8.150 nan 0.000 0.442 15 L N -0.707 120.528 121.223 0.020 0.000 2.156 15 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 15 L C 2.280 179.178 176.870 0.048 0.000 1.095 15 L CA 1.295 56.154 54.840 0.032 0.000 0.770 15 L CB -0.655 41.421 42.059 0.028 0.000 0.914 15 L HN 0.336 nan 8.230 nan 0.000 0.439 16 D N 0.420 120.851 120.400 0.053 0.000 2.123 16 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 16 D C 2.332 178.704 176.300 0.119 0.000 0.992 16 D CA 1.677 55.720 54.000 0.072 0.000 0.833 16 D CB 0.124 40.964 40.800 0.067 0.000 0.954 16 D HN 0.326 nan 8.370 nan 0.000 0.455 17 S N -0.725 115.055 115.700 0.134 0.000 2.356 17 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 17 S C 2.278 177.004 174.600 0.210 0.000 1.032 17 S CA 1.497 59.821 58.200 0.207 0.000 1.005 17 S CB -0.861 62.378 63.200 0.065 0.000 0.867 17 S HN 0.141 nan 8.310 nan 0.000 0.449 18 V N 1.749 121.730 119.914 0.113 0.000 2.407 18 V HA -0.116 4.003 4.120 -0.000 0.000 0.248 18 V C 2.955 179.118 176.094 0.115 0.000 1.055 18 V CA 1.915 64.282 62.300 0.111 0.000 1.049 18 V CB -1.317 30.544 31.823 0.063 0.000 0.662 18 V HN 0.634 nan 8.190 nan 0.000 0.455 19 S N -0.404 115.351 115.700 0.092 0.000 2.399 19 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 19 S C 2.037 176.677 174.600 0.066 0.000 1.022 19 S CA 1.422 59.663 58.200 0.067 0.000 0.983 19 S CB -0.278 62.953 63.200 0.051 0.000 0.803 19 S HN 0.335 nan 8.310 nan 0.000 0.480 20 V N 1.286 121.255 119.914 0.091 0.000 2.439 20 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 20 V C 1.943 178.065 176.094 0.046 0.000 1.074 20 V CA 1.967 64.305 62.300 0.063 0.000 1.076 20 V CB -0.401 31.482 31.823 0.100 0.000 0.664 20 V HN 0.504 nan 8.190 nan 0.000 0.461 21 L N -1.406 119.872 121.223 0.092 0.000 2.577 21 L HA 0.277 4.616 4.340 -0.000 0.000 0.225 21 L C 0.395 177.313 176.870 0.080 0.000 1.053 21 L CA 0.268 55.168 54.840 0.100 0.000 0.866 21 L CB 0.857 43.012 42.059 0.160 0.000 1.132 21 L HN 0.311 nan 8.230 nan 0.000 0.486 22 V N -5.463 114.494 119.914 0.071 0.000 3.114 22 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 22 V C -0.586 175.534 176.094 0.043 0.000 1.168 22 V CA -0.776 61.558 62.300 0.056 0.000 1.015 22 V CB 2.197 34.056 31.823 0.060 0.000 1.050 22 V HN -0.035 nan 8.190 nan 0.000 0.433 23 D N 0.740 121.162 120.400 0.035 0.000 2.366 23 D HA 0.165 4.804 4.640 -0.000 0.000 0.205 23 D C 0.384 176.703 176.300 0.031 0.000 1.022 23 D CA 0.742 54.760 54.000 0.030 0.000 0.868 23 D CB 0.832 41.646 40.800 0.024 0.000 0.953 23 D HN 0.932 nan 8.370 nan 0.000 0.514 24 E N -0.069 120.150 120.200 0.033 0.000 2.446 24 E HA 0.605 4.954 4.350 -0.000 0.000 0.276 24 E C -0.587 176.032 176.600 0.031 0.000 0.969 24 E CA -1.093 55.326 56.400 0.031 0.000 0.800 24 E CB 2.520 32.237 29.700 0.028 0.000 1.341 24 E HN 0.109 nan 8.360 nan 0.000 0.460 25 C N -1.172 118.145 119.300 0.027 0.000 3.303 25 C HA 0.577 5.037 4.460 -0.000 0.000 0.340 25 C C -1.323 173.676 174.990 0.015 0.000 1.274 25 C CA -1.213 57.820 59.018 0.024 0.000 1.234 25 C CB 0.807 28.564 27.740 0.028 0.000 1.532 25 C HN 0.813 nan 8.230 nan 0.000 0.483 26 K N 1.332 121.737 120.400 0.010 0.000 2.234 26 K HA 0.669 4.988 4.320 -0.000 0.000 0.282 26 K C -0.765 175.829 176.600 -0.009 0.000 1.039 26 K CA -0.006 56.280 56.287 -0.002 0.000 0.928 26 K CB 0.902 33.400 32.500 -0.003 0.000 1.039 26 K HN 0.606 nan 8.250 nan 0.000 0.470 27 I N 3.863 124.417 120.570 -0.026 0.000 2.355 27 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 27 I C 0.102 176.178 176.117 -0.068 0.000 0.999 27 I CA -0.898 60.378 61.300 -0.040 0.000 1.163 27 I CB 1.122 39.091 38.000 -0.052 0.000 1.316 27 I HN 0.314 nan 8.210 nan 0.000 0.454 28 R N 7.084 127.554 120.500 -0.050 0.000 2.216 28 R HA 0.407 4.747 4.340 -0.000 0.000 0.332 28 R C -0.707 175.551 176.300 -0.069 0.000 1.056 28 R CA -0.599 55.469 56.100 -0.055 0.000 0.901 28 R CB 0.865 31.147 30.300 -0.030 0.000 1.039 28 R HN 0.579 nan 8.270 nan 0.000 0.456 29 L N 4.478 125.632 121.223 -0.116 0.000 2.312 29 L HA 0.237 4.577 4.340 -0.000 0.000 0.287 29 L C 0.216 177.079 176.870 -0.011 0.000 1.091 29 L CA -0.038 54.712 54.840 -0.149 0.000 0.846 29 L CB 0.035 41.899 42.059 -0.325 0.000 1.219 29 L HN 0.464 nan 8.230 nan 0.000 0.439 30 N N 1.029 119.779 118.700 0.084 0.000 2.459 30 N HA 0.135 4.875 4.740 -0.000 0.000 0.288 30 N C 0.730 176.351 175.510 0.185 0.000 1.186 30 N CA -0.803 52.297 53.050 0.084 0.000 0.917 30 N CB 1.747 40.255 38.487 0.035 0.000 1.219 30 N HN 0.460 nan 8.380 nan 0.000 0.525 31 E N 0.739 121.015 120.200 0.126 0.000 2.077 31 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 31 E C 0.289 176.999 176.600 0.184 0.000 0.989 31 E CA 1.518 58.018 56.400 0.167 0.000 0.800 31 E CB 0.252 30.008 29.700 0.094 0.000 0.746 31 E HN 0.541 nan 8.360 nan 0.000 0.452 32 E N -0.113 120.128 120.200 0.068 0.000 2.489 32 E HA 0.057 4.407 4.350 -0.000 0.000 0.204 32 E C 0.204 176.716 176.600 -0.147 0.000 1.006 32 E CA 0.135 56.525 56.400 -0.017 0.000 0.936 32 E CB 0.952 30.647 29.700 -0.009 0.000 1.002 32 E HN 0.114 nan 8.360 nan 0.000 0.488 33 S N -0.213 115.394 115.700 -0.154 0.000 2.543 33 S HA 0.413 4.882 4.470 -0.000 0.000 0.274 33 S C -1.171 173.384 174.600 -0.075 0.000 1.149 33 S CA -0.972 57.117 58.200 -0.185 0.000 0.866 33 S CB 1.407 64.561 63.200 -0.077 0.000 1.111 33 S HN 0.089 nan 8.310 nan 0.000 0.457 34 L N 2.744 123.963 121.223 -0.006 0.000 2.275 34 L HA 0.802 5.142 4.340 -0.000 0.000 0.288 34 L C -0.648 176.261 176.870 0.065 0.000 1.046 34 L CA 0.126 55.039 54.840 0.122 0.000 0.805 34 L CB 1.473 43.739 42.059 0.345 0.000 1.193 34 L HN 0.981 nan 8.230 nan 0.000 0.426 35 S N 5.383 121.100 115.700 0.028 0.000 2.549 35 S HA 0.728 5.198 4.470 -0.000 0.000 0.280 35 S C -0.709 173.890 174.600 -0.002 0.000 1.109 35 S CA -0.766 57.436 58.200 0.004 0.000 0.905 35 S CB 1.775 64.968 63.200 -0.011 0.000 1.081 35 S HN 0.493 nan 8.310 nan 0.000 0.477 36 I N 2.138 122.704 120.570 -0.007 0.000 2.545 36 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 36 I C -0.360 175.753 176.117 -0.006 0.000 1.040 36 I CA -0.861 60.437 61.300 -0.003 0.000 1.068 36 I CB 2.139 40.142 38.000 0.006 0.000 1.251 36 I HN 0.750 nan 8.210 nan 0.000 0.424 37 R N 4.796 125.298 120.500 0.003 0.000 2.621 37 R HA 0.958 5.298 4.340 -0.000 0.000 0.284 37 R C -1.763 174.552 176.300 0.026 0.000 0.998 37 R CA -0.748 55.358 56.100 0.011 0.000 0.895 37 R CB 2.473 32.777 30.300 0.006 0.000 1.195 37 R HN 0.663 nan 8.270 nan 0.000 0.450 38 A N 1.948 124.795 122.820 0.044 0.000 2.594 38 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 38 A C -1.598 176.027 177.584 0.070 0.000 1.105 38 A CA -0.778 51.291 52.037 0.054 0.000 0.694 38 A CB 2.389 21.426 19.000 0.061 0.000 1.291 38 A HN 0.557 nan 8.150 nan 0.000 0.410 39 V N 1.432 121.384 119.914 0.064 0.000 2.823 39 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 39 V C -0.859 175.284 176.094 0.080 0.000 1.072 39 V CA -0.503 61.839 62.300 0.069 0.000 0.937 39 V CB 1.809 33.659 31.823 0.045 0.000 1.013 39 V HN 1.155 nan 8.190 nan 0.000 0.430 40 D N 6.812 127.276 120.400 0.108 0.000 2.384 40 D HA 0.204 4.843 4.640 -0.000 0.000 0.244 40 D C -1.908 174.451 176.300 0.098 0.000 1.251 40 D CA -1.040 53.039 54.000 0.131 0.000 0.961 40 D CB 0.852 41.797 40.800 0.243 0.000 1.116 40 D HN 0.376 nan 8.370 nan 0.000 0.484 41 P HA -0.091 nan 4.420 nan 0.000 0.217 41 P C 1.086 178.428 177.300 0.071 0.000 1.151 41 P CA 1.420 64.562 63.100 0.069 0.000 0.828 41 P CB -0.112 31.624 31.700 0.060 0.000 0.788 42 A N -0.278 122.605 122.820 0.105 0.000 2.239 42 A HA -0.041 4.279 4.320 -0.000 0.000 0.209 42 A C 0.751 178.360 177.584 0.042 0.000 1.171 42 A CA 0.339 52.430 52.037 0.089 0.000 0.768 42 A CB -1.230 17.860 19.000 0.150 0.000 0.790 42 A HN 0.142 nan 8.150 nan 0.000 0.478 43 N N -1.906 116.816 118.700 0.036 0.000 2.725 43 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 43 N C 0.609 176.088 175.510 -0.052 0.000 1.103 43 N CA 1.019 54.069 53.050 0.001 0.000 0.707 43 N CB -1.451 37.037 38.487 0.002 0.000 1.043 43 N HN 0.330 nan 8.380 nan 0.000 0.553 44 V N -1.613 118.227 119.914 -0.124 0.000 3.212 44 V HA 0.267 4.387 4.120 -0.000 0.000 0.244 44 V C 1.503 177.405 176.094 -0.320 0.000 1.151 44 V CA 1.372 63.501 62.300 -0.285 0.000 1.119 44 V CB 0.929 32.410 31.823 -0.570 0.000 0.838 44 V HN 0.405 nan 8.190 nan 0.000 0.470 45 G N 0.075 108.721 108.800 -0.256 0.000 2.448 45 G HA2 0.735 4.695 3.960 -0.000 0.000 0.324 45 G HA3 0.735 4.695 3.960 -0.000 0.000 0.324 45 G C -1.054 173.874 174.900 0.048 0.000 1.203 45 G CA -0.471 44.572 45.100 -0.095 0.000 0.954 45 G HN 0.078 nan 8.290 nan 0.000 0.480 46 M N 1.015 120.676 119.600 0.102 0.000 2.484 46 M HA 0.561 5.041 4.480 -0.000 0.000 0.289 46 M C -1.156 175.283 176.300 0.231 0.000 1.206 46 M CA -1.031 54.346 55.300 0.129 0.000 0.892 46 M CB 2.799 35.447 32.600 0.080 0.000 1.712 46 M HN 0.440 nan 8.290 nan 0.000 0.462 47 V N 0.922 120.945 119.914 0.182 0.000 2.876 47 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 47 V C -2.010 174.087 176.094 0.004 0.000 1.085 47 V CA -0.216 62.154 62.300 0.116 0.000 0.945 47 V CB 2.347 34.259 31.823 0.149 0.000 1.017 47 V HN 0.912 nan 8.190 nan 0.000 0.428 48 D N 4.594 124.945 120.400 -0.082 0.000 2.575 48 D HA 0.371 5.010 4.640 -0.000 0.000 0.250 48 D C -1.572 174.654 176.300 -0.123 0.000 1.279 48 D CA -0.261 53.699 54.000 -0.067 0.000 0.925 48 D CB 1.903 42.682 40.800 -0.035 0.000 1.261 48 D HN 0.552 nan 8.370 nan 0.000 0.567 49 L N 2.815 123.978 121.223 -0.102 0.000 2.329 49 L HA 0.644 4.984 4.340 -0.000 0.000 0.279 49 L C -1.002 175.818 176.870 -0.083 0.000 1.014 49 L CA 0.006 54.771 54.840 -0.125 0.000 0.814 49 L CB 2.103 44.102 42.059 -0.100 0.000 1.257 49 L HN 0.179 nan 8.230 nan 0.000 0.424 50 T N 6.338 120.835 114.554 -0.095 0.000 2.815 50 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 50 T C -1.241 173.421 174.700 -0.063 0.000 1.000 50 T CA -0.166 61.895 62.100 -0.065 0.000 0.958 50 T CB 1.016 69.843 68.868 -0.068 0.000 0.944 50 T HN 0.463 nan 8.240 nan 0.000 0.442 51 L N 4.379 125.590 121.223 -0.020 0.000 2.318 51 L HA 0.518 4.858 4.340 -0.000 0.000 0.277 51 L C -0.312 176.574 176.870 0.027 0.000 1.008 51 L CA -0.829 54.007 54.840 -0.005 0.000 0.846 51 L CB 0.747 42.839 42.059 0.055 0.000 1.220 51 L HN 0.549 nan 8.230 nan 0.000 0.423 52 D N 2.993 123.374 120.400 -0.031 0.000 2.344 52 D HA 0.374 5.014 4.640 -0.000 0.000 0.244 52 D C 1.259 177.534 176.300 -0.042 0.000 1.134 52 D CA 0.547 54.511 54.000 -0.061 0.000 0.930 52 D CB 1.893 42.659 40.800 -0.056 0.000 1.175 52 D HN 0.649 nan 8.370 nan 0.000 0.437 53 A N 3.166 125.871 122.820 -0.192 0.000 1.909 53 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 53 A C 2.082 179.718 177.584 0.087 0.000 1.223 53 A CA 2.863 54.801 52.037 -0.166 0.000 0.658 53 A CB -1.408 17.522 19.000 -0.116 0.000 0.831 53 A HN 0.730 nan 8.150 nan 0.000 0.462 54 A N -1.049 121.789 122.820 0.029 0.000 2.234 54 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 54 A C 2.144 179.744 177.584 0.026 0.000 1.167 54 A CA 1.810 53.868 52.037 0.035 0.000 0.698 54 A CB -0.719 18.283 19.000 0.004 0.000 0.779 54 A HN 1.192 nan 8.150 nan 0.000 0.475 55 A N -1.140 121.687 122.820 0.013 0.000 2.081 55 A HA 0.416 4.736 4.320 -0.000 0.000 0.214 55 A C 0.449 177.947 177.584 -0.142 0.000 1.158 55 A CA -0.096 51.872 52.037 -0.115 0.000 0.724 55 A CB -0.167 18.685 19.000 -0.248 0.000 0.826 55 A HN 0.368 nan 8.150 nan 0.000 0.463 56 F N 0.964 120.912 119.950 -0.004 0.000 2.410 56 F HA 0.230 4.757 4.527 -0.000 0.000 0.348 56 F C 1.375 177.197 175.800 0.038 0.000 1.106 56 F CA -0.720 57.313 58.000 0.054 0.000 1.163 56 F CB 0.861 39.973 39.000 0.187 0.000 1.129 56 F HN 0.170 nan 8.300 nan 0.000 0.516 57 E N 0.757 121.055 120.200 0.163 0.000 2.136 57 E HA -0.219 4.130 4.350 -0.000 0.000 0.202 57 E C 0.689 177.353 176.600 0.107 0.000 1.019 57 E CA 1.343 57.798 56.400 0.091 0.000 0.819 57 E CB -0.115 29.604 29.700 0.030 0.000 0.739 57 E HN 0.405 nan 8.360 nan 0.000 0.458 58 S N -1.432 114.354 115.700 0.144 0.000 2.546 58 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 58 S C -1.903 172.787 174.600 0.150 0.000 1.121 58 S CA -0.794 57.469 58.200 0.105 0.000 0.887 58 S CB 1.398 64.609 63.200 0.019 0.000 1.094 58 S HN 0.219 nan 8.310 nan 0.000 0.474 59 Y N 2.670 122.929 120.300 -0.068 0.000 2.274 59 Y HA 0.395 4.945 4.550 -0.000 0.000 0.323 59 Y C -1.440 174.369 175.900 -0.151 0.000 1.171 59 Y CA -0.355 57.613 58.100 -0.219 0.000 1.163 59 Y CB 1.011 39.273 38.460 -0.331 0.000 1.183 59 Y HN 0.704 nan 8.280 nan 0.000 0.424 60 E N 5.041 124.920 120.200 -0.534 0.000 2.199 60 E HA 0.826 5.176 4.350 -0.000 0.000 0.265 60 E C -1.198 175.154 176.600 -0.413 0.000 0.882 60 E CA -0.947 55.267 56.400 -0.309 0.000 0.759 60 E CB 2.319 31.909 29.700 -0.184 0.000 1.148 60 E HN 0.638 nan 8.360 nan 0.000 0.412 61 A N 1.922 124.631 122.820 -0.185 0.000 2.588 61 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 61 A C -0.953 176.724 177.584 0.155 0.000 1.136 61 A CA -0.656 51.377 52.037 -0.007 0.000 0.681 61 A CB 1.562 20.534 19.000 -0.046 0.000 1.282 61 A HN 0.770 nan 8.150 nan 0.000 0.421 62 H N -1.337 117.745 119.070 0.020 0.000 3.503 62 H HA 0.411 4.966 4.556 -0.000 0.000 0.258 62 H C 0.613 175.947 175.328 0.011 0.000 1.201 62 H CA 0.803 56.861 56.048 0.016 0.000 1.024 62 H CB 0.134 29.900 29.762 0.006 0.000 2.932 62 H HN 2.065 nan 8.280 nan 0.000 0.702 63 G N -0.355 108.415 108.800 -0.051 0.000 2.179 63 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 63 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 63 G C 0.789 175.647 174.900 -0.071 0.000 0.990 63 G CA 0.093 45.135 45.100 -0.097 0.000 0.646 63 G HN 0.803 nan 8.290 nan 0.000 0.517 64 G N -1.019 107.751 108.800 -0.050 0.000 2.535 64 G HA2 0.816 4.776 3.960 -0.000 0.000 0.282 64 G HA3 0.816 4.776 3.960 -0.000 0.000 0.282 64 G C 0.083 174.942 174.900 -0.068 0.000 1.350 64 G CA 0.531 45.603 45.100 -0.047 0.000 1.039 64 G HN 1.724 nan 8.290 nan 0.000 0.509 65 V N -2.188 117.690 119.914 -0.061 0.000 3.048 65 V HA 0.794 4.914 4.120 -0.000 0.000 0.303 65 V C -0.602 175.460 176.094 -0.053 0.000 1.214 65 V CA -1.045 61.216 62.300 -0.064 0.000 0.984 65 V CB 1.420 33.218 31.823 -0.041 0.000 1.054 65 V HN 1.211 nan 8.190 nan 0.000 0.430 66 I N 0.503 121.039 120.570 -0.056 0.000 2.894 66 I HA 0.994 5.164 4.170 -0.000 0.000 0.302 66 I C 0.033 176.140 176.117 -0.018 0.000 1.188 66 I CA -0.788 60.492 61.300 -0.034 0.000 1.014 66 I CB 2.366 40.340 38.000 -0.043 0.000 1.242 66 I HN 0.961 nan 8.210 nan 0.000 0.430 67 G N 3.063 111.863 108.800 -0.000 0.000 2.371 67 G HA2 0.635 4.595 3.960 -0.000 0.000 0.326 67 G HA3 0.635 4.595 3.960 -0.000 0.000 0.326 67 G C -1.304 173.607 174.900 0.020 0.000 1.127 67 G CA -0.659 44.446 45.100 0.009 0.000 0.885 67 G HN 0.506 nan 8.290 nan 0.000 0.477 68 V N 1.628 121.556 119.914 0.023 0.000 2.841 68 V HA 0.314 4.434 4.120 -0.000 0.000 0.310 68 V C -0.688 175.427 176.094 0.035 0.000 1.090 68 V CA -1.148 61.172 62.300 0.034 0.000 0.930 68 V CB 2.276 34.117 31.823 0.032 0.000 1.014 68 V HN 0.820 nan 8.190 nan 0.000 0.425 69 N N 3.600 122.326 118.700 0.042 0.000 2.401 69 N HA 0.169 4.909 4.740 -0.000 0.000 0.255 69 N C 0.480 176.010 175.510 0.034 0.000 1.110 69 N CA -0.242 52.831 53.050 0.039 0.000 0.949 69 N CB 1.162 39.678 38.487 0.047 0.000 1.110 69 N HN 0.572 nan 8.380 nan 0.000 0.490 70 L N 3.138 124.378 121.223 0.029 0.000 2.072 70 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 70 L C 1.899 178.778 176.870 0.015 0.000 1.079 70 L CA 1.510 56.365 54.840 0.025 0.000 0.752 70 L CB -0.903 41.174 42.059 0.030 0.000 0.906 70 L HN 0.633 nan 8.230 nan 0.000 0.436 71 S N -0.454 115.256 115.700 0.017 0.000 2.374 71 S HA -0.266 4.204 4.470 -0.000 0.000 0.227 71 S C 2.090 176.688 174.600 -0.003 0.000 1.037 71 S CA 1.582 59.788 58.200 0.010 0.000 1.024 71 S CB -0.396 62.813 63.200 0.015 0.000 0.861 71 S HN 0.365 nan 8.310 nan 0.000 0.456 72 R N 1.187 121.688 120.500 0.002 0.000 2.073 72 R HA 0.128 4.468 4.340 -0.000 0.000 0.229 72 R C 2.132 178.376 176.300 -0.095 0.000 1.120 72 R CA 0.857 56.944 56.100 -0.022 0.000 0.967 72 R CB -0.955 29.368 30.300 0.038 0.000 0.862 72 R HN 0.372 nan 8.270 nan 0.000 0.436 73 L N 1.069 122.257 121.223 -0.058 0.000 2.083 73 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 73 L C 1.738 178.562 176.870 -0.077 0.000 1.083 73 L CA 1.869 56.662 54.840 -0.079 0.000 0.752 73 L CB -0.473 41.581 42.059 -0.009 0.000 0.899 73 L HN 0.304 nan 8.230 nan 0.000 0.433 74 E N -0.599 119.576 120.200 -0.042 0.000 2.051 74 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 74 E C 2.071 178.642 176.600 -0.048 0.000 0.991 74 E CA 1.413 57.795 56.400 -0.030 0.000 0.799 74 E CB -0.068 29.626 29.700 -0.009 0.000 0.748 74 E HN 0.609 nan 8.360 nan 0.000 0.449 75 E N 0.285 120.449 120.200 -0.059 0.000 2.118 75 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 75 E C 2.101 178.640 176.600 -0.101 0.000 0.992 75 E CA 1.083 57.446 56.400 -0.061 0.000 0.804 75 E CB 0.210 29.880 29.700 -0.051 0.000 0.741 75 E HN 0.042 nan 8.360 nan 0.000 0.458 76 V N 1.108 120.906 119.914 -0.193 0.000 2.287 76 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 76 V C 2.431 178.453 176.094 -0.119 0.000 1.053 76 V CA 1.912 64.062 62.300 -0.251 0.000 1.027 76 V CB -0.891 30.630 31.823 -0.505 0.000 0.646 76 V HN 0.406 nan 8.190 nan 0.000 0.447 77 A N 0.714 123.484 122.820 -0.083 0.000 1.972 77 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 77 A C 2.389 179.958 177.584 -0.025 0.000 1.169 77 A CA 1.636 53.651 52.037 -0.036 0.000 0.635 77 A CB -1.223 17.765 19.000 -0.020 0.000 0.810 77 A HN 0.568 nan 8.150 nan 0.000 0.446 78 G N -0.749 108.032 108.800 -0.031 0.000 2.516 78 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.221 78 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.221 78 G C 1.292 176.185 174.900 -0.012 0.000 1.107 78 G CA 1.182 46.271 45.100 -0.018 0.000 0.747 78 G HN 0.450 nan 8.290 nan 0.000 0.567 79 M N 0.509 120.100 119.600 -0.014 0.000 2.595 79 M HA 0.286 4.766 4.480 -0.000 0.000 0.248 79 M C 1.313 177.618 176.300 0.008 0.000 1.119 79 M CA 0.009 55.309 55.300 -0.000 0.000 1.079 79 M CB -0.282 32.320 32.600 0.003 0.000 1.472 79 M HN 0.209 nan 8.290 nan 0.000 0.501 80 A N 0.427 123.252 122.820 0.007 0.000 2.279 80 A HA 0.646 4.965 4.320 -0.000 0.000 0.303 80 A C 0.684 178.274 177.584 0.011 0.000 1.108 80 A CA -0.381 51.665 52.037 0.015 0.000 0.830 80 A CB 0.154 19.165 19.000 0.018 0.000 1.106 80 A HN 0.397 nan 8.150 nan 0.000 0.493 81 G N -0.308 108.500 108.800 0.014 0.000 2.340 81 G HA2 0.449 4.409 3.960 -0.000 0.000 0.245 81 G HA3 0.449 4.409 3.960 -0.000 0.000 0.245 81 G C 1.080 175.983 174.900 0.006 0.000 1.294 81 G CA 0.309 45.414 45.100 0.009 0.000 0.896 81 G HN 1.464 nan 8.290 nan 0.000 0.522 82 A N 2.399 125.219 122.820 0.001 0.000 1.986 82 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 82 A C 2.592 180.173 177.584 -0.005 0.000 1.171 82 A CA 2.303 54.338 52.037 -0.004 0.000 0.640 82 A CB -0.601 18.395 19.000 -0.005 0.000 0.811 82 A HN 1.056 nan 8.150 nan 0.000 0.451 83 G N -0.614 108.186 108.800 -0.001 0.000 2.471 83 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.219 83 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.219 83 G C 0.265 175.168 174.900 0.005 0.000 1.125 83 G CA 0.467 45.567 45.100 0.000 0.000 0.775 83 G HN 0.470 nan 8.290 nan 0.000 0.548 84 D N 0.180 120.586 120.400 0.011 0.000 2.362 84 D HA 0.238 4.877 4.640 -0.000 0.000 0.242 84 D C 0.518 176.828 176.300 0.017 0.000 1.132 84 D CA -0.005 54.009 54.000 0.023 0.000 0.907 84 D CB 1.453 42.273 40.800 0.033 0.000 1.195 84 D HN -0.017 nan 8.370 nan 0.000 0.429 85 L N 1.841 123.081 121.223 0.029 0.000 2.326 85 L HA 0.398 4.738 4.340 -0.000 0.000 0.278 85 L C 0.365 177.235 176.870 0.001 0.000 1.092 85 L CA -0.557 54.269 54.840 -0.024 0.000 0.810 85 L CB 0.721 42.733 42.059 -0.078 0.000 1.153 85 L HN 0.131 nan 8.230 nan 0.000 0.439 86 I N 1.897 122.437 120.570 -0.049 0.000 2.404 86 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 86 I C -0.689 175.390 176.117 -0.062 0.000 0.992 86 I CA -0.772 60.551 61.300 0.038 0.000 1.149 86 I CB 1.473 39.504 38.000 0.051 0.000 1.315 86 I HN 0.512 nan 8.210 nan 0.000 0.446 87 H N 6.164 125.256 119.070 0.037 0.000 2.552 87 H HA 0.536 5.092 4.556 -0.000 0.000 0.311 87 H C -0.708 174.625 175.328 0.009 0.000 1.071 87 H CA -0.379 55.677 56.048 0.013 0.000 1.307 87 H CB 1.001 30.760 29.762 -0.004 0.000 1.416 87 H HN 0.364 nan 8.280 nan 0.000 0.464 88 L N 3.535 124.780 121.223 0.036 0.000 2.296 88 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 88 L C -0.292 176.482 176.870 -0.160 0.000 1.023 88 L CA -0.387 54.456 54.840 0.006 0.000 0.812 88 L CB 1.515 43.620 42.059 0.076 0.000 1.223 88 L HN 0.655 nan 8.230 nan 0.000 0.421 89 T N 3.272 117.802 114.554 -0.039 0.000 2.971 89 T HA 0.502 4.852 4.350 -0.000 0.000 0.304 89 T C -0.704 174.025 174.700 0.049 0.000 1.038 89 T CA -0.490 61.565 62.100 -0.076 0.000 1.007 89 T CB 2.250 71.089 68.868 -0.048 0.000 1.055 89 T HN 0.235 nan 8.240 nan 0.000 0.451 97 L N 1.862 123.149 121.223 0.106 0.000 2.307 97 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 97 L C -0.962 175.995 176.870 0.145 0.000 1.023 97 L CA -0.128 54.793 54.840 0.136 0.000 0.810 97 L CB 1.476 43.630 42.059 0.158 0.000 1.231 97 L HN 0.695 nan 8.230 nan 0.000 0.423 98 N N 4.838 123.612 118.700 0.124 0.000 2.419 98 N HA 0.559 5.299 4.740 -0.000 0.000 0.277 98 N C -1.424 174.165 175.510 0.131 0.000 1.006 98 N CA -0.409 52.711 53.050 0.118 0.000 0.923 98 N CB 0.828 39.356 38.487 0.070 0.000 1.140 98 N HN 0.585 nan 8.380 nan 0.000 0.488 99 I N 2.835 123.504 120.570 0.165 0.000 2.411 99 I HA 0.355 4.524 4.170 -0.000 0.000 0.284 99 I C -0.135 176.069 176.117 0.145 0.000 1.012 99 I CA -0.749 60.643 61.300 0.153 0.000 1.119 99 I CB 1.449 39.533 38.000 0.140 0.000 1.261 99 I HN 0.451 nan 8.210 nan 0.000 0.448 100 R N 7.338 127.919 120.500 0.136 0.000 2.562 100 R HA 0.792 5.132 4.340 -0.000 0.000 0.298 100 R C -1.512 174.879 176.300 0.152 0.000 0.961 100 R CA -0.595 55.565 56.100 0.100 0.000 0.881 100 R CB 1.793 32.098 30.300 0.009 0.000 1.159 100 R HN 0.656 nan 8.270 nan 0.000 0.450 101 I N 4.558 125.190 120.570 0.102 0.000 2.531 101 I HA 0.192 4.362 4.170 -0.000 0.000 0.283 101 I C -0.250 175.905 176.117 0.064 0.000 1.083 101 I CA -0.638 60.731 61.300 0.114 0.000 1.071 101 I CB 1.601 39.652 38.000 0.085 0.000 1.210 101 I HN 0.824 nan 8.210 nan 0.000 0.450 102 D N 4.432 124.865 120.400 0.055 0.000 3.639 102 D HA -0.206 4.434 4.640 -0.000 0.000 0.162 102 D C 1.339 177.637 176.300 -0.003 0.000 1.054 102 D CA 2.137 56.151 54.000 0.024 0.000 1.085 102 D CB -0.529 40.291 40.800 0.032 0.000 0.547 102 D HN 0.765 nan 8.370 nan 0.000 0.595 103 G N -0.284 108.519 108.800 0.004 0.000 3.141 103 G HA2 0.313 4.273 3.960 -0.000 0.000 0.218 103 G HA3 0.313 4.273 3.960 -0.000 0.000 0.218 103 G C 0.383 175.288 174.900 0.008 0.000 1.170 103 G CA 0.220 45.318 45.100 -0.004 0.000 0.769 103 G HN 0.353 nan 8.290 nan 0.000 0.546 104 L N 2.621 123.859 121.223 0.025 0.000 2.260 104 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 104 L C 0.174 177.084 176.870 0.065 0.000 1.057 104 L CA -0.870 53.999 54.840 0.049 0.000 0.811 104 L CB 1.287 43.385 42.059 0.064 0.000 1.184 104 L HN 0.024 nan 8.230 nan 0.000 0.429 105 S N 4.351 120.090 115.700 0.065 0.000 2.519 105 S HA 0.530 5.000 4.470 -0.000 0.000 0.309 105 S C -0.952 173.720 174.600 0.119 0.000 1.100 105 S CA -0.644 57.608 58.200 0.086 0.000 1.059 105 S CB 1.053 64.278 63.200 0.042 0.000 1.008 105 S HN 0.528 nan 8.310 nan 0.000 0.478 106 Y N 2.261 122.575 120.300 0.023 0.000 2.364 106 Y HA 0.539 5.089 4.550 -0.001 0.000 0.340 106 Y C -0.443 175.474 175.900 0.029 0.000 0.975 106 Y CA -0.354 57.762 58.100 0.026 0.000 1.089 106 Y CB 1.979 40.459 38.460 0.033 0.000 1.192 106 Y HN 0.809 nan 8.280 nan 0.000 0.454 107 T N 7.502 121.909 114.554 -0.244 0.000 2.756 107 T HA 0.402 4.752 4.350 -0.000 0.000 0.290 107 T C -1.208 173.448 174.700 -0.074 0.000 0.985 107 T CA -0.495 61.558 62.100 -0.078 0.000 0.955 107 T CB 0.807 69.629 68.868 -0.076 0.000 0.930 107 T HN 0.492 nan 8.240 nan 0.000 0.451 108 L N 3.555 124.881 121.223 0.171 0.000 2.305 108 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 108 L C 0.115 177.062 176.870 0.128 0.000 1.013 108 L CA -0.609 54.380 54.840 0.248 0.000 0.819 108 L CB 0.876 43.162 42.059 0.378 0.000 1.227 108 L HN 0.779 nan 8.230 nan 0.000 0.417 109 A N 6.181 129.053 122.820 0.088 0.000 2.444 109 A HA 0.350 4.670 4.320 -0.000 0.000 0.273 109 A C 0.506 178.128 177.584 0.064 0.000 1.136 109 A CA -0.309 51.763 52.037 0.058 0.000 0.799 109 A CB -0.363 18.659 19.000 0.038 0.000 1.081 109 A HN 0.832 nan 8.150 nan 0.000 0.509 110 L N 1.554 122.811 121.223 0.055 0.000 2.309 110 L HA 0.109 4.448 4.340 -0.000 0.000 0.225 110 L C 0.236 177.129 176.870 0.038 0.000 1.209 110 L CA 0.636 55.504 54.840 0.048 0.000 0.822 110 L CB -0.062 42.020 42.059 0.039 0.000 1.148 110 L HN 0.584 nan 8.230 nan 0.000 0.591 111 I N -0.898 119.690 120.570 0.030 0.000 2.769 111 I HA 0.159 4.329 4.170 -0.000 0.000 0.298 111 I C -0.634 175.494 176.117 0.018 0.000 1.128 111 I CA -0.798 60.516 61.300 0.024 0.000 1.031 111 I CB 2.054 40.069 38.000 0.025 0.000 1.235 111 I HN 0.407 nan 8.210 nan 0.000 0.423 112 D N 6.609 127.018 120.400 0.015 0.000 2.451 112 D HA 0.056 4.696 4.640 -0.000 0.000 0.254 112 D C -1.651 174.655 176.300 0.010 0.000 1.204 112 D CA -1.560 52.447 54.000 0.012 0.000 0.896 112 D CB 1.300 42.106 40.800 0.011 0.000 1.136 112 D HN 0.170 nan 8.370 nan 0.000 0.499 113 P HA -0.112 nan 4.420 nan 0.000 0.218 113 P C 0.614 177.918 177.300 0.006 0.000 1.148 113 P CA 0.864 63.966 63.100 0.004 0.000 0.822 113 P CB 0.314 32.013 31.700 -0.002 0.000 0.784 114 D N -1.281 119.122 120.400 0.005 0.000 2.264 114 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 114 D C 1.833 178.138 176.300 0.008 0.000 0.966 114 D CA 0.979 54.982 54.000 0.006 0.000 0.864 114 D CB -0.742 40.061 40.800 0.005 0.000 0.933 114 D HN 0.095 nan 8.370 nan 0.000 0.499 115 S N -0.673 115.033 115.700 0.010 0.000 2.607 115 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 115 S C 0.584 175.192 174.600 0.013 0.000 0.969 115 S CA -0.111 58.096 58.200 0.012 0.000 0.927 115 S CB -0.211 62.996 63.200 0.013 0.000 0.772 115 S HN 0.077 nan 8.310 nan 0.000 0.533 116 I N 1.165 121.743 120.570 0.013 0.000 2.693 116 I HA 0.409 4.579 4.170 -0.000 0.000 0.303 116 I C 0.464 176.590 176.117 0.015 0.000 1.025 116 I CA -1.167 60.142 61.300 0.016 0.000 1.086 116 I CB 1.420 39.429 38.000 0.016 0.000 1.268 116 I HN -0.045 nan 8.210 nan 0.000 0.440 117 R N 3.480 123.991 120.500 0.019 0.000 2.523 117 R HA -0.075 4.265 4.340 -0.000 0.000 0.281 117 R C 0.051 176.362 176.300 0.018 0.000 0.969 117 R CA 0.216 56.328 56.100 0.020 0.000 1.093 117 R CB 0.327 30.642 30.300 0.025 0.000 0.917 117 R HN 0.571 nan 8.270 nan 0.000 0.408 118 Q N 2.424 122.233 119.800 0.015 0.000 2.304 118 Q HA -0.112 4.228 4.340 -0.000 0.000 0.301 118 Q C -0.722 175.287 176.000 0.015 0.000 1.063 118 Q CA 0.871 56.682 55.803 0.013 0.000 0.947 118 Q CB 0.562 29.307 28.738 0.011 0.000 1.201 118 Q HN 0.488 nan 8.270 nan 0.000 0.389 119 E N 5.365 125.573 120.200 0.013 0.000 2.316 119 E HA 0.178 4.528 4.350 -0.000 0.000 0.275 119 E C -2.080 174.529 176.600 0.015 0.000 1.029 119 E CA -1.602 54.807 56.400 0.015 0.000 0.871 119 E CB 0.434 30.140 29.700 0.010 0.000 1.022 119 E HN 0.467 nan 8.360 nan 0.000 0.418 120 P HA 0.096 nan 4.420 nan 0.000 0.274 120 P C -0.868 176.442 177.300 0.017 0.000 1.246 120 P CA -0.277 62.834 63.100 0.019 0.000 0.795 120 P CB 0.833 32.549 31.700 0.026 0.000 1.006 121 D N 0.945 121.355 120.400 0.016 0.000 2.256 121 D HA 0.314 4.954 4.640 -0.000 0.000 0.246 121 D C 0.260 176.575 176.300 0.024 0.000 1.042 121 D CA -0.409 53.601 54.000 0.017 0.000 0.841 121 D CB 1.606 42.414 40.800 0.013 0.000 1.223 121 D HN 0.218 nan 8.370 nan 0.000 0.470 122 I N 3.635 124.223 120.570 0.030 0.000 2.533 122 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 122 I C -1.279 174.863 176.117 0.043 0.000 1.109 122 I CA -1.104 60.221 61.300 0.041 0.000 1.412 122 I CB 0.029 38.058 38.000 0.049 0.000 1.396 122 I HN 0.131 nan 8.210 nan 0.000 0.543 128 A N 1.283 124.035 122.820 -0.113 0.000 1.898 128 A HA 0.481 4.800 4.320 -0.000 0.000 0.216 128 A C 0.970 178.530 177.584 -0.041 0.000 1.181 128 A CA 1.551 53.543 52.037 -0.075 0.000 0.620 128 A CB -0.229 18.723 19.000 -0.080 0.000 0.819 128 A HN 0.775 nan 8.150 nan 0.000 0.442 129 A N -0.786 122.016 122.820 -0.029 0.000 2.282 129 A HA 0.614 4.934 4.320 -0.000 0.000 0.319 129 A C -0.299 177.261 177.584 -0.041 0.000 1.121 129 A CA -0.392 51.629 52.037 -0.026 0.000 0.836 129 A CB 0.351 19.347 19.000 -0.007 0.000 1.146 129 A HN 0.492 nan 8.150 nan 0.000 0.494 130 N N -0.014 118.648 118.700 -0.063 0.000 2.478 130 N HA 0.587 5.327 4.740 -0.000 0.000 0.291 130 N C -1.801 173.634 175.510 -0.124 0.000 1.090 130 N CA -0.337 52.671 53.050 -0.070 0.000 0.911 130 N CB 1.007 39.475 38.487 -0.032 0.000 1.546 130 N HN 0.493 nan 8.380 nan 0.000 0.500 131 I N 2.859 123.315 120.570 -0.191 0.000 2.466 131 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 131 I C -0.786 175.231 176.117 -0.166 0.000 1.026 131 I CA -0.968 60.170 61.300 -0.271 0.000 1.078 131 I CB 2.067 39.676 38.000 -0.652 0.000 1.249 131 I HN 0.153 nan 8.210 nan 0.000 0.429 132 V N 6.744 126.603 119.914 -0.093 0.000 2.370 132 V HA 0.630 4.750 4.120 -0.000 0.000 0.283 132 V C -0.222 175.869 176.094 -0.004 0.000 1.023 132 V CA -0.531 61.751 62.300 -0.029 0.000 0.857 132 V CB 1.280 33.102 31.823 -0.002 0.000 0.985 132 V HN 0.520 nan 8.190 nan 0.000 0.443 133 L N 1.897 123.141 121.223 0.035 0.000 2.389 133 L HA 0.786 5.126 4.340 -0.000 0.000 0.249 133 L C -0.442 176.494 176.870 0.109 0.000 1.083 133 L CA -1.229 53.674 54.840 0.105 0.000 0.876 133 L CB 1.229 43.398 42.059 0.183 0.000 1.489 133 L HN 0.359 nan 8.230 nan 0.000 0.412 134 E N 0.645 120.932 120.200 0.146 0.000 2.259 134 E HA 0.315 4.665 4.350 -0.000 0.000 0.281 134 E C 1.114 177.706 176.600 -0.014 0.000 1.037 134 E CA 0.531 56.950 56.400 0.032 0.000 0.854 134 E CB 1.632 31.307 29.700 -0.041 0.000 1.051 134 E HN 0.903 nan 8.360 nan 0.000 0.409 135 G N 2.682 111.460 108.800 -0.037 0.000 2.507 135 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.221 135 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.221 135 G C 1.443 176.300 174.900 -0.072 0.000 1.119 135 G CA 1.457 46.528 45.100 -0.049 0.000 0.751 135 G HN 0.572 nan 8.290 nan 0.000 0.574 136 T N -0.227 114.240 114.554 -0.147 0.000 2.822 136 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 136 T C 2.060 176.648 174.700 -0.188 0.000 1.064 136 T CA 1.749 63.733 62.100 -0.194 0.000 1.131 136 T CB -0.360 68.354 68.868 -0.257 0.000 0.858 136 T HN 0.533 nan 8.240 nan 0.000 0.483 137 H N 0.187 119.268 119.070 0.018 0.000 2.436 137 H HA 0.178 4.734 4.556 -0.000 0.000 0.294 137 H C 2.343 177.687 175.328 0.026 0.000 1.048 137 H CA 0.836 56.899 56.048 0.025 0.000 1.353 137 H CB -0.365 29.428 29.762 0.052 0.000 1.414 137 H HN 0.370 nan 8.280 nan 0.000 0.536 138 L N 0.858 122.166 121.223 0.141 0.000 2.046 138 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 138 L C 2.152 179.041 176.870 0.033 0.000 1.077 138 L CA 1.183 56.076 54.840 0.089 0.000 0.747 138 L CB -0.296 41.804 42.059 0.069 0.000 0.896 138 L HN 0.150 nan 8.230 nan 0.000 0.432 139 D N -0.143 120.259 120.400 0.003 0.000 2.103 139 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 139 D C 2.142 178.441 176.300 -0.001 0.000 0.997 139 D CA 1.320 55.313 54.000 -0.012 0.000 0.833 139 D CB -0.381 40.401 40.800 -0.031 0.000 0.961 139 D HN 0.221 nan 8.370 nan 0.000 0.447 140 R N 0.610 121.116 120.500 0.010 0.000 2.082 140 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 140 R C 2.447 178.757 176.300 0.017 0.000 1.136 140 R CA 1.910 58.021 56.100 0.018 0.000 0.935 140 R CB -0.796 29.532 30.300 0.046 0.000 0.842 140 R HN 0.252 nan 8.270 nan 0.000 0.430 141 G N 1.296 110.110 108.800 0.024 0.000 2.514 141 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 141 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 141 G C 1.530 176.431 174.900 0.000 0.000 1.198 141 G CA 1.327 46.427 45.100 -0.001 0.000 0.780 141 G HN 0.329 nan 8.290 nan 0.000 0.565 142 I N 0.619 121.193 120.570 0.006 0.000 2.163 142 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 142 I C 2.721 178.838 176.117 0.000 0.000 1.085 142 I CA 1.719 63.022 61.300 0.005 0.000 1.347 142 I CB -0.247 37.754 38.000 0.002 0.000 1.044 142 I HN 0.171 nan 8.210 nan 0.000 0.408 143 K N 1.306 121.704 120.400 -0.003 0.000 2.009 143 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 143 K C 2.258 178.856 176.600 -0.004 0.000 1.049 143 K CA 1.687 57.971 56.287 -0.006 0.000 0.929 143 K CB -0.188 32.307 32.500 -0.007 0.000 0.714 143 K HN 0.296 nan 8.250 nan 0.000 0.440 144 A N 1.324 124.143 122.820 -0.001 0.000 1.859 144 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 144 A C 2.404 179.987 177.584 -0.000 0.000 1.198 144 A CA 2.484 54.521 52.037 -0.001 0.000 0.629 144 A CB -1.226 17.774 19.000 0.000 0.000 0.830 144 A HN 0.534 nan 8.150 nan 0.000 0.446 145 A N -0.520 122.302 122.820 0.003 0.000 1.958 145 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 145 A C 1.868 179.454 177.584 0.004 0.000 1.178 145 A CA 2.548 54.590 52.037 0.008 0.000 0.642 145 A CB -0.806 18.205 19.000 0.018 0.000 0.816 145 A HN 0.550 nan 8.150 nan 0.000 0.453 146 D N -0.787 119.612 120.400 -0.002 0.000 2.178 146 D HA -0.076 4.563 4.640 -0.000 0.000 0.202 146 D C 1.975 178.266 176.300 -0.014 0.000 0.974 146 D CA 1.174 55.168 54.000 -0.010 0.000 0.841 146 D CB -0.271 40.521 40.800 -0.013 0.000 0.953 146 D HN 0.526 nan 8.370 nan 0.000 0.478 147 M N -0.766 118.828 119.600 -0.010 0.000 2.346 147 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 147 M C 1.586 177.880 176.300 -0.011 0.000 1.064 147 M CA 0.775 56.069 55.300 -0.010 0.000 1.083 147 M CB 0.278 32.874 32.600 -0.007 0.000 1.399 147 M HN -0.073 nan 8.290 nan 0.000 0.435 148 V N -1.898 118.010 119.914 -0.009 0.000 3.556 148 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 148 V C 0.190 176.278 176.094 -0.011 0.000 1.422 148 V CA 0.177 62.473 62.300 -0.007 0.000 1.038 148 V CB 1.094 32.916 31.823 -0.001 0.000 0.850 148 V HN 0.406 nan 8.190 nan 0.000 0.437 149 S N -1.255 114.433 115.700 -0.020 0.000 2.645 149 S HA 0.272 4.742 4.470 -0.000 0.000 0.268 149 S C -1.310 173.248 174.600 -0.070 0.000 1.110 149 S CA -0.335 57.841 58.200 -0.040 0.000 0.823 149 S CB 1.604 64.800 63.200 -0.006 0.000 1.091 149 S HN 0.127 nan 8.310 nan 0.000 0.466 150 D N 0.713 121.014 120.400 -0.164 0.000 2.395 150 D HA 0.306 4.946 4.640 -0.000 0.000 0.213 150 D C -0.486 175.670 176.300 -0.239 0.000 1.110 150 D CA 0.374 54.256 54.000 -0.197 0.000 0.835 150 D CB 0.190 40.851 40.800 -0.231 0.000 0.965 150 D HN 0.536 nan 8.370 nan 0.000 0.505 151 H N -0.190 118.903 119.070 0.037 0.000 2.524 151 H HA 0.588 5.144 4.556 0.000 0.000 0.353 151 H C -0.636 174.725 175.328 0.054 0.000 1.136 151 H CA -0.764 55.313 56.048 0.048 0.000 1.193 151 H CB 2.651 32.427 29.762 0.022 0.000 1.558 151 H HN -0.092 nan 8.280 nan 0.000 0.515 152 I N 1.922 122.625 120.570 0.221 0.000 2.582 152 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 152 I C -1.102 175.134 176.117 0.199 0.000 1.066 152 I CA -0.832 60.568 61.300 0.167 0.000 1.053 152 I CB 1.479 39.568 38.000 0.148 0.000 1.241 152 I HN 0.554 nan 8.210 nan 0.000 0.421 153 R N 6.846 127.428 120.500 0.136 0.000 2.445 153 R HA 0.666 5.006 4.340 -0.000 0.000 0.308 153 R C -2.016 174.373 176.300 0.148 0.000 0.961 153 R CA -0.608 55.565 56.100 0.121 0.000 0.862 153 R CB 1.230 31.557 30.300 0.044 0.000 1.144 153 R HN 0.493 nan 8.270 nan 0.000 0.447 154 L N 4.101 125.478 121.223 0.256 0.000 2.341 154 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 154 L C -0.296 176.736 176.870 0.271 0.000 1.005 154 L CA -0.334 54.656 54.840 0.250 0.000 0.818 154 L CB 1.600 43.919 42.059 0.433 0.000 1.259 154 L HN 0.624 nan 8.230 nan 0.000 0.418 155 R N 1.853 122.495 120.500 0.236 0.000 2.548 155 R HA 0.751 5.091 4.340 -0.000 0.000 0.280 155 R C -1.881 174.613 176.300 0.324 0.000 1.061 155 R CA -0.537 55.690 56.100 0.212 0.000 0.915 155 R CB 2.084 32.437 30.300 0.088 0.000 1.210 155 R HN 0.390 nan 8.270 nan 0.000 0.442 156 V N 3.126 123.209 119.914 0.282 0.000 2.481 156 V HA 0.200 4.319 4.120 -0.000 0.000 0.286 156 V C -0.432 175.777 176.094 0.191 0.000 1.042 156 V CA -0.421 62.044 62.300 0.274 0.000 0.928 156 V CB 1.591 33.527 31.823 0.188 0.000 0.986 156 V HN 0.691 nan 8.190 nan 0.000 0.462 157 D N 3.659 124.191 120.400 0.220 0.000 2.467 157 D HA 0.328 4.968 4.640 -0.000 0.000 0.220 157 D C 1.148 177.512 176.300 0.106 0.000 1.103 157 D CA 0.209 54.298 54.000 0.149 0.000 0.886 157 D CB 1.439 42.360 40.800 0.202 0.000 1.025 157 D HN 0.534 nan 8.370 nan 0.000 0.514 158 G N 3.213 112.056 108.800 0.072 0.000 2.514 158 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 158 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 158 G C 1.442 176.368 174.900 0.043 0.000 1.198 158 G CA 1.153 46.284 45.100 0.051 0.000 0.780 158 G HN 0.610 nan 8.290 nan 0.000 0.565 159 A N 0.571 123.414 122.820 0.039 0.000 1.873 159 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 159 A C 2.140 179.743 177.584 0.033 0.000 1.193 159 A CA 1.991 54.045 52.037 0.030 0.000 0.629 159 A CB -0.408 18.608 19.000 0.027 0.000 0.826 159 A HN 0.398 nan 8.150 nan 0.000 0.447 160 E N -0.405 119.822 120.200 0.045 0.000 2.502 160 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 160 E C -0.580 176.046 176.600 0.042 0.000 1.062 160 E CA 0.239 56.666 56.400 0.045 0.000 0.867 160 E CB -0.109 29.630 29.700 0.065 0.000 0.888 160 E HN 0.683 nan 8.360 nan 0.000 0.510 161 E N 0.863 121.090 120.200 0.046 0.000 2.183 161 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 161 E C -0.880 175.750 176.600 0.050 0.000 1.364 161 E CA 0.452 56.877 56.400 0.042 0.000 0.700 161 E CB -1.145 28.568 29.700 0.022 0.000 1.106 161 E HN -0.011 nan 8.360 nan 0.000 0.347 162 T N 0.875 115.480 114.554 0.084 0.000 2.928 162 T HA 0.434 4.784 4.350 -0.000 0.000 0.296 162 T C -1.007 173.771 174.700 0.130 0.000 1.000 162 T CA -0.627 61.505 62.100 0.053 0.000 0.989 162 T CB 0.758 69.633 68.868 0.011 0.000 1.005 162 T HN 0.210 nan 8.240 nan 0.000 0.442 163 F N 4.162 124.038 119.950 -0.123 0.000 2.404 163 F HA 0.518 5.045 4.527 -0.000 0.000 0.339 163 F C -0.110 175.579 175.800 -0.184 0.000 1.105 163 F CA -0.903 57.056 58.000 -0.068 0.000 1.087 163 F CB 0.660 39.633 39.000 -0.045 0.000 1.143 163 F HN 0.534 nan 8.300 nan 0.000 0.491 164 H N 6.820 125.612 119.070 -0.463 0.000 2.600 164 H HA 0.480 5.036 4.556 -0.000 0.000 0.357 164 H C -0.941 174.011 175.328 -0.627 0.000 1.106 164 H CA -0.627 55.183 56.048 -0.397 0.000 1.193 164 H CB 2.325 31.992 29.762 -0.157 0.000 1.594 164 H HN 0.519 nan 8.280 nan 0.000 0.526 165 I N 3.667 124.019 120.570 -0.363 0.000 2.382 165 I HA 0.154 4.324 4.170 -0.000 0.000 0.285 165 I C -0.192 175.875 176.117 -0.082 0.000 1.007 165 I CA -0.207 60.942 61.300 -0.253 0.000 1.142 165 I CB 1.232 39.087 38.000 -0.243 0.000 1.289 165 I HN 0.598 nan 8.210 nan 0.000 0.453 166 E N 6.080 126.265 120.200 -0.025 0.000 2.429 166 E HA 0.940 5.289 4.350 -0.000 0.000 0.276 166 E C -1.599 175.012 176.600 0.019 0.000 0.953 166 E CA -1.297 55.105 56.400 0.002 0.000 0.787 166 E CB 2.697 32.399 29.700 0.003 0.000 1.307 166 E HN 0.464 nan 8.360 nan 0.000 0.458 167 A N 1.017 123.847 122.820 0.017 0.000 2.574 167 A HA 0.497 4.817 4.320 -0.000 0.000 0.297 167 A C -1.592 176.002 177.584 0.018 0.000 1.062 167 A CA -0.712 51.342 52.037 0.028 0.000 0.686 167 A CB 1.942 20.961 19.000 0.031 0.000 1.285 167 A HN 0.723 nan 8.150 nan 0.000 0.403 168 E N 1.768 121.982 120.200 0.024 0.000 2.114 168 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 168 E C 0.711 177.322 176.600 0.018 0.000 0.896 168 E CA -0.089 56.321 56.400 0.016 0.000 0.750 168 E CB 0.999 30.707 29.700 0.014 0.000 1.121 168 E HN 0.980 nan 8.360 nan 0.000 0.413 169 G N 3.192 111.998 108.800 0.009 0.000 2.418 169 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.276 169 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.276 169 G C 0.250 175.155 174.900 0.007 0.000 1.442 169 G CA 0.167 45.270 45.100 0.006 0.000 1.066 169 G HN 0.697 nan 8.290 nan 0.000 0.553 170 D N -1.315 119.087 120.400 0.003 0.000 2.414 170 D HA -0.012 4.627 4.640 -0.000 0.000 0.237 170 D C 2.786 179.087 176.300 0.002 0.000 0.975 170 D CA 1.853 55.855 54.000 0.004 0.000 0.917 170 D CB -0.401 40.401 40.800 0.002 0.000 1.061 170 D HN 0.453 nan 8.370 nan 0.000 0.480 171 T N -1.436 113.118 114.554 0.000 0.000 2.976 171 T HA 0.031 4.381 4.350 -0.000 0.000 0.257 171 T C 0.533 175.233 174.700 -0.000 0.000 1.051 171 T CA 0.376 62.476 62.100 -0.001 0.000 1.141 171 T CB 0.347 69.214 68.868 -0.002 0.000 0.881 171 T HN -0.107 nan 8.240 nan 0.000 0.461 172 D N 1.103 121.503 120.400 -0.000 0.000 2.547 172 D HA 0.520 5.160 4.640 -0.000 0.000 0.231 172 D C -1.242 175.059 176.300 0.001 0.000 1.099 172 D CA -0.531 53.469 54.000 -0.000 0.000 0.901 172 D CB 2.195 42.994 40.800 -0.001 0.000 1.478 172 D HN 0.206 nan 8.370 nan 0.000 0.471 173 D N -0.035 120.366 120.400 0.001 0.000 2.493 173 D HA 0.565 5.205 4.640 -0.000 0.000 0.239 173 D C -0.845 175.457 176.300 0.003 0.000 1.049 173 D CA -0.665 53.336 54.000 0.002 0.000 1.008 173 D CB 2.903 43.702 40.800 -0.000 0.000 1.398 173 D HN 0.069 nan 8.370 nan 0.000 0.513 174 V N -0.073 119.843 119.914 0.004 0.000 3.049 174 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 174 V C -2.001 174.099 176.094 0.009 0.000 1.148 174 V CA -0.489 61.815 62.300 0.006 0.000 0.990 174 V CB 2.520 34.345 31.823 0.004 0.000 1.039 174 V HN 0.652 nan 8.190 nan 0.000 0.430 175 D N 4.115 124.524 120.400 0.016 0.000 2.764 175 D HA 0.257 4.897 4.640 -0.000 0.000 0.227 175 D C -1.781 174.534 176.300 0.026 0.000 1.347 175 D CA -0.351 53.671 54.000 0.037 0.000 0.953 175 D CB 1.668 42.507 40.800 0.064 0.000 1.476 175 D HN 0.552 nan 8.370 nan 0.000 0.585 176 L N 3.624 124.840 121.223 -0.011 0.000 2.257 176 L HA 0.569 4.909 4.340 -0.000 0.000 0.290 176 L C -0.857 175.925 176.870 -0.148 0.000 1.044 176 L CA -0.116 54.687 54.840 -0.062 0.000 0.810 176 L CB 0.809 42.825 42.059 -0.071 0.000 1.193 176 L HN 0.482 nan 8.230 nan 0.000 0.425 177 S N 6.623 122.219 115.700 -0.173 0.000 2.433 177 S HA 0.602 5.072 4.470 -0.000 0.000 0.310 177 S C -0.545 173.879 174.600 -0.292 0.000 1.097 177 S CA -0.613 57.357 58.200 -0.383 0.000 1.103 177 S CB 0.534 63.588 63.200 -0.243 0.000 0.992 177 S HN 0.625 nan 8.310 nan 0.000 0.469 178 L N 7.561 128.594 121.223 -0.317 0.000 2.387 178 L HA 0.446 4.786 4.340 -0.000 0.000 0.259 178 L C -2.128 174.662 176.870 -0.135 0.000 1.050 178 L CA -1.961 52.752 54.840 -0.211 0.000 0.922 178 L CB 1.355 43.318 42.059 -0.160 0.000 1.280 178 L HN 0.490 nan 8.230 nan 0.000 0.449 179 P HA 0.217 nan 4.420 nan 0.000 0.277 179 P C -2.171 175.106 177.300 -0.038 0.000 1.276 179 P CA -1.491 61.572 63.100 -0.061 0.000 0.788 179 P CB 0.172 31.843 31.700 -0.048 0.000 1.114 180 P HA -0.216 nan 4.420 nan 0.000 0.217 180 P C 1.373 178.666 177.300 -0.011 0.000 1.148 180 P CA 2.546 65.640 63.100 -0.009 0.000 0.834 180 P CB -0.560 31.139 31.700 -0.002 0.000 0.783 181 A N -0.789 122.022 122.820 -0.015 0.000 2.015 181 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 181 A C 1.593 179.171 177.584 -0.009 0.000 1.163 181 A CA 1.563 53.595 52.037 -0.008 0.000 0.646 181 A CB -0.805 18.190 19.000 -0.007 0.000 0.806 181 A HN 0.104 nan 8.150 nan 0.000 0.448 182 D N -0.647 119.727 120.400 -0.044 0.000 2.368 182 D HA 0.284 4.924 4.640 -0.000 0.000 0.218 182 D C -0.106 176.152 176.300 -0.069 0.000 1.112 182 D CA 0.201 54.153 54.000 -0.081 0.000 0.834 182 D CB 0.307 40.965 40.800 -0.237 0.000 0.953 182 D HN 0.354 nan 8.370 nan 0.000 0.505 183 L N 0.154 121.369 121.223 -0.014 0.000 2.330 183 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 183 L C 1.653 178.541 176.870 0.030 0.000 1.013 183 L CA -0.825 54.024 54.840 0.016 0.000 0.816 183 L CB 2.297 44.356 42.059 0.001 0.000 1.287 183 L HN -0.286 nan 8.230 nan 0.000 0.435 184 I N 0.220 120.812 120.570 0.036 0.000 2.286 184 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 184 I C 0.619 176.740 176.117 0.007 0.000 1.104 184 I CA 0.995 62.310 61.300 0.025 0.000 1.397 184 I CB 0.042 38.059 38.000 0.029 0.000 1.072 184 I HN 0.846 nan 8.210 nan 0.000 0.417 185 S N -0.768 114.929 115.700 -0.006 0.000 2.688 185 S HA 0.494 4.964 4.470 -0.000 0.000 0.269 185 S C -1.040 173.540 174.600 -0.032 0.000 1.060 185 S CA -0.987 57.205 58.200 -0.014 0.000 0.844 185 S CB 1.705 64.897 63.200 -0.012 0.000 1.095 185 S HN 0.108 nan 8.310 nan 0.000 0.466 186 I N 0.051 120.603 120.570 -0.031 0.000 2.722 186 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 186 I C -1.793 174.305 176.117 -0.032 0.000 1.267 186 I CA -0.382 60.891 61.300 -0.046 0.000 1.036 186 I CB 2.077 40.054 38.000 -0.038 0.000 1.281 186 I HN 0.873 nan 8.210 nan 0.000 0.423 187 E N 5.897 126.074 120.200 -0.038 0.000 2.101 187 E HA 0.472 4.822 4.350 -0.000 0.000 0.260 187 E C -0.321 176.266 176.600 -0.022 0.000 0.897 187 E CA -0.455 55.930 56.400 -0.025 0.000 0.744 187 E CB 1.630 31.314 29.700 -0.027 0.000 1.140 187 E HN 0.598 nan 8.360 nan 0.000 0.419 188 A N 3.761 126.577 122.820 -0.007 0.000 3.117 188 A HA 0.326 4.646 4.320 -0.000 0.000 0.255 188 A C 0.798 178.390 177.584 0.013 0.000 1.583 188 A CA -0.218 51.825 52.037 0.010 0.000 1.234 188 A CB -0.408 18.608 19.000 0.025 0.000 1.076 188 A HN 0.597 nan 8.150 nan 0.000 0.653 189 G N 0.044 108.845 108.800 0.001 0.000 2.614 189 G HA2 0.463 4.423 3.960 -0.000 0.000 0.239 189 G HA3 0.463 4.423 3.960 -0.000 0.000 0.239 189 G C 0.572 175.479 174.900 0.012 0.000 1.240 189 G CA 0.083 45.182 45.100 -0.002 0.000 0.842 189 G HN 1.184 nan 8.290 nan 0.000 0.584 190 A N 0.103 122.927 122.820 0.007 0.000 2.566 190 A HA 0.503 4.822 4.320 -0.000 0.000 0.245 190 A C 0.766 178.363 177.584 0.022 0.000 1.056 190 A CA 0.969 53.017 52.037 0.017 0.000 0.757 190 A CB -0.265 18.738 19.000 0.005 0.000 0.979 190 A HN 2.262 nan 8.150 nan 0.000 0.508 191 A N 2.777 125.630 122.820 0.055 0.000 2.532 191 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 191 A C -1.273 176.376 177.584 0.109 0.000 1.058 191 A CA -0.291 51.794 52.037 0.080 0.000 0.729 191 A CB 1.528 20.588 19.000 0.100 0.000 1.285 191 A HN 0.988 nan 8.150 nan 0.000 0.396 192 D N 0.615 121.078 120.400 0.105 0.000 2.726 192 D HA 0.602 5.242 4.640 -0.000 0.000 0.203 192 D C -1.375 174.964 176.300 0.063 0.000 1.297 192 D CA 0.282 54.337 54.000 0.091 0.000 0.863 192 D CB 1.615 42.444 40.800 0.047 0.000 1.669 192 D HN 0.452 nan 8.370 nan 0.000 0.561 193 S N 1.852 117.582 115.700 0.050 0.000 2.535 193 S HA 0.552 5.021 4.470 -0.000 0.000 0.272 193 S C -1.591 172.783 174.600 -0.376 0.000 1.149 193 S CA -0.612 57.508 58.200 -0.134 0.000 0.888 193 S CB 1.501 64.689 63.200 -0.021 0.000 1.110 193 S HN 0.479 nan 8.310 nan 0.000 0.463 194 L N 2.963 123.813 121.223 -0.621 0.000 2.325 194 L HA 0.829 5.169 4.340 -0.000 0.000 0.278 194 L C -1.681 174.658 176.870 -0.886 0.000 1.023 194 L CA -0.044 54.483 54.840 -0.522 0.000 0.811 194 L CB 0.515 42.390 42.059 -0.307 0.000 1.249 194 L HN 0.651 nan 8.230 nan 0.000 0.431 195 F N 1.009 120.984 119.950 0.043 0.000 2.620 195 F HA 0.440 4.967 4.527 -0.000 0.000 0.320 195 F C 0.289 176.173 175.800 0.139 0.000 1.069 195 F CA -0.893 57.143 58.000 0.061 0.000 0.953 195 F CB 1.875 40.912 39.000 0.061 0.000 1.322 195 F HN 0.392 nan 8.300 nan 0.000 0.479 196 S N 2.069 117.990 115.700 0.368 0.000 2.481 196 S HA 0.088 4.557 4.470 -0.000 0.000 0.282 196 S C 1.013 175.781 174.600 0.280 0.000 1.243 196 S CA -0.489 57.921 58.200 0.350 0.000 1.078 196 S CB 0.117 63.551 63.200 0.390 0.000 0.916 196 S HN 0.762 nan 8.310 nan 0.000 0.495 197 L N 4.489 125.827 121.223 0.192 0.000 2.083 197 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 197 L C 1.769 178.686 176.870 0.078 0.000 1.083 197 L CA 1.745 56.658 54.840 0.121 0.000 0.752 197 L CB -0.337 41.761 42.059 0.065 0.000 0.899 197 L HN 0.639 nan 8.230 nan 0.000 0.433 198 D N -0.830 119.602 120.400 0.054 0.000 2.144 198 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 198 D C 1.990 178.252 176.300 -0.064 0.000 0.984 198 D CA 1.494 55.475 54.000 -0.031 0.000 0.834 198 D CB -0.207 40.538 40.800 -0.091 0.000 0.955 198 D HN 0.443 nan 8.370 nan 0.000 0.465 199 Y N 0.491 120.779 120.300 -0.021 0.000 2.128 199 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 199 Y C 2.335 178.163 175.900 -0.120 0.000 1.154 199 Y CA 0.686 58.750 58.100 -0.061 0.000 1.149 199 Y CB -0.298 38.143 38.460 -0.031 0.000 0.976 199 Y HN -0.044 nan 8.280 nan 0.000 0.505 200 L N 0.543 121.807 121.223 0.069 0.000 2.056 200 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 200 L C 2.359 179.189 176.870 -0.066 0.000 1.078 200 L CA 1.759 56.574 54.840 -0.042 0.000 0.749 200 L CB -0.590 41.452 42.059 -0.028 0.000 0.901 200 L HN 0.073 nan 8.230 nan 0.000 0.433 201 K N -0.748 119.629 120.400 -0.038 0.000 2.032 201 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 201 K C 1.686 178.244 176.600 -0.070 0.000 1.048 201 K CA 1.948 58.207 56.287 -0.047 0.000 0.927 201 K CB -0.135 32.343 32.500 -0.036 0.000 0.712 201 K HN 0.337 nan 8.250 nan 0.000 0.441 202 D N 0.378 120.723 120.400 -0.091 0.000 2.117 202 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 202 D C 1.989 178.217 176.300 -0.120 0.000 0.982 202 D CA 1.198 55.139 54.000 -0.100 0.000 0.828 202 D CB -0.068 40.653 40.800 -0.131 0.000 0.967 202 D HN 0.262 nan 8.370 nan 0.000 0.464 203 M N 0.227 119.691 119.600 -0.227 0.000 2.080 203 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 203 M C 1.970 178.191 176.300 -0.132 0.000 1.068 203 M CA 1.265 56.304 55.300 -0.435 0.000 1.109 203 M CB -0.393 31.712 32.600 -0.824 0.000 1.342 203 M HN -0.049 nan 8.290 nan 0.000 0.405 204 N N 0.645 119.278 118.700 -0.111 0.000 2.149 204 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 204 N C 1.485 176.957 175.510 -0.063 0.000 1.019 204 N CA 1.365 54.371 53.050 -0.073 0.000 0.857 204 N CB -0.076 38.375 38.487 -0.061 0.000 0.997 204 N HN 0.095 nan 8.380 nan 0.000 0.426 205 K N -0.185 120.186 120.400 -0.048 0.000 2.211 205 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 205 K C 1.512 178.103 176.600 -0.015 0.000 1.047 205 K CA 1.295 57.562 56.287 -0.034 0.000 0.935 205 K CB -0.314 32.169 32.500 -0.029 0.000 0.728 205 K HN 0.266 nan 8.250 nan 0.000 0.452 206 A N 0.217 123.049 122.820 0.021 0.000 2.081 206 A HA 0.184 4.504 4.320 -0.000 0.000 0.214 206 A C 0.636 178.232 177.584 0.021 0.000 1.158 206 A CA 0.021 52.103 52.037 0.077 0.000 0.724 206 A CB -0.244 18.884 19.000 0.214 0.000 0.826 206 A HN 0.233 nan 8.150 nan 0.000 0.463 207 I N 1.971 122.457 120.570 -0.140 0.000 2.598 207 I HA 0.103 4.272 4.170 -0.000 0.000 0.284 207 I C -2.138 173.861 176.117 -0.197 0.000 1.140 207 I CA -1.649 59.395 61.300 -0.427 0.000 1.420 207 I CB 0.539 38.155 38.000 -0.640 0.000 1.387 207 I HN 0.092 nan 8.210 nan 0.000 0.553 208 P HA 0.049 nan 4.420 nan 0.000 0.270 208 P C 0.752 178.015 177.300 -0.062 0.000 1.223 208 P CA -0.157 62.916 63.100 -0.045 0.000 0.785 208 P CB 0.378 32.084 31.700 0.010 0.000 0.923 209 T N -1.295 113.233 114.554 -0.043 0.000 2.803 209 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 209 T C 0.872 175.541 174.700 -0.051 0.000 1.052 209 T CA 1.518 63.589 62.100 -0.049 0.000 1.136 209 T CB -0.430 68.416 68.868 -0.037 0.000 0.864 209 T HN 0.483 nan 8.240 nan 0.000 0.467 210 D N 0.689 121.067 120.400 -0.037 0.000 2.398 210 D HA 0.365 5.005 4.640 -0.000 0.000 0.210 210 D C 0.771 177.060 176.300 -0.019 0.000 1.094 210 D CA -0.058 53.924 54.000 -0.030 0.000 0.839 210 D CB 0.270 41.059 40.800 -0.019 0.000 0.963 210 D HN 0.373 nan 8.370 nan 0.000 0.506 211 A N 1.151 123.959 122.820 -0.018 0.000 2.520 211 A HA 0.039 4.359 4.320 -0.000 0.000 0.235 211 A C 0.390 177.981 177.584 0.012 0.000 1.065 211 A CA 0.284 52.330 52.037 0.015 0.000 0.764 211 A CB 0.378 19.389 19.000 0.019 0.000 1.002 211 A HN 0.032 nan 8.150 nan 0.000 0.502 212 E N 0.329 120.557 120.200 0.047 0.000 2.259 212 E HA 0.449 4.799 4.350 -0.000 0.000 0.281 212 E C -1.071 175.581 176.600 0.086 0.000 1.027 212 E CA -0.389 56.042 56.400 0.052 0.000 0.838 212 E CB 1.494 31.223 29.700 0.048 0.000 1.066 212 E HN 0.363 nan 8.360 nan 0.000 0.401 213 V N 3.170 123.128 119.914 0.072 0.000 2.448 213 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 213 V C -0.111 176.034 176.094 0.085 0.000 1.025 213 V CA -0.677 61.681 62.300 0.097 0.000 0.859 213 V CB 2.008 33.862 31.823 0.052 0.000 0.988 213 V HN 0.684 nan 8.190 nan 0.000 0.431 214 T N 4.586 119.216 114.554 0.125 0.000 2.767 214 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 214 T C -0.326 174.414 174.700 0.067 0.000 0.973 214 T CA -0.303 61.860 62.100 0.104 0.000 0.996 214 T CB 1.348 70.324 68.868 0.179 0.000 0.927 214 T HN 0.385 nan 8.240 nan 0.000 0.456 215 V N 4.196 124.093 119.914 -0.029 0.000 2.417 215 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 215 V C -0.038 176.012 176.094 -0.073 0.000 1.024 215 V CA -0.912 61.337 62.300 -0.086 0.000 0.861 215 V CB 1.519 33.233 31.823 -0.183 0.000 0.985 215 V HN 0.838 nan 8.190 nan 0.000 0.436 216 E N 4.499 124.683 120.200 -0.027 0.000 2.158 216 E HA 0.710 5.060 4.350 -0.000 0.000 0.271 216 E C -1.316 175.303 176.600 0.032 0.000 0.911 216 E CA -0.788 55.621 56.400 0.014 0.000 0.767 216 E CB 2.852 32.598 29.700 0.077 0.000 1.120 216 E HN 0.396 nan 8.360 nan 0.000 0.405 217 L N 1.469 122.718 121.223 0.044 0.000 2.424 217 L HA 0.761 5.101 4.340 -0.000 0.000 0.258 217 L C -0.521 176.397 176.870 0.079 0.000 0.995 217 L CA -0.224 54.682 54.840 0.110 0.000 0.821 217 L CB 2.269 44.407 42.059 0.133 0.000 1.383 217 L HN 0.657 nan 8.230 nan 0.000 0.410 218 G N 1.269 110.143 108.800 0.124 0.000 2.911 218 G HA2 0.485 4.445 3.960 -0.000 0.000 0.299 218 G HA3 0.485 4.445 3.960 -0.000 0.000 0.299 218 G C -1.490 173.466 174.900 0.094 0.000 1.283 218 G CA -0.535 44.576 45.100 0.017 0.000 0.805 218 G HN 0.481 nan 8.290 nan 0.000 0.548 219 E N 1.148 121.377 120.200 0.049 0.000 2.109 219 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 219 E C -0.686 176.074 176.600 0.266 0.000 0.954 219 E CA -0.182 56.285 56.400 0.112 0.000 0.779 219 E CB 0.849 30.581 29.700 0.054 0.000 1.093 219 E HN 0.530 nan 8.360 nan 0.000 0.401 220 E N 1.880 122.184 120.200 0.172 0.000 2.228 220 E HA -0.256 4.094 4.350 -0.000 0.000 0.213 220 E C -0.874 175.841 176.600 0.193 0.000 1.282 220 E CA 0.674 57.136 56.400 0.103 0.000 0.707 220 E CB -1.074 28.648 29.700 0.037 0.000 1.150 220 E HN 0.365 nan 8.360 nan 0.000 0.362 221 F N -0.958 118.995 119.950 0.006 0.000 2.629 221 F HA 0.434 4.961 4.527 -0.000 0.000 0.316 221 F C -2.121 173.771 175.800 0.154 0.000 1.081 221 F CA -2.474 55.562 58.000 0.059 0.000 0.954 221 F CB 1.886 40.927 39.000 0.069 0.000 1.337 221 F HN -0.229 nan 8.300 nan 0.000 0.474 222 P HA 0.092 nan 4.420 nan 0.000 0.271 222 P C -1.010 176.493 177.300 0.339 0.000 1.218 222 P CA -0.058 63.228 63.100 0.311 0.000 0.780 222 P CB 1.010 32.806 31.700 0.161 0.000 0.901 223 V N 3.179 123.233 119.914 0.233 0.000 2.567 223 V HA 0.292 4.412 4.120 -0.000 0.000 0.289 223 V C -0.125 175.937 176.094 -0.054 0.000 1.049 223 V CA -0.300 61.998 62.300 -0.005 0.000 0.969 223 V CB 0.567 32.144 31.823 -0.411 0.000 0.995 223 V HN 0.415 nan 8.190 nan 0.000 0.471 224 K N 6.041 126.407 120.400 -0.057 0.000 2.203 224 K HA 0.707 5.027 4.320 -0.000 0.000 0.251 224 K C -1.428 175.027 176.600 -0.241 0.000 0.944 224 K CA -0.513 55.688 56.287 -0.143 0.000 0.829 224 K CB 2.009 34.415 32.500 -0.158 0.000 1.125 224 K HN 0.579 nan 8.250 nan 0.000 0.430 225 L N 2.869 123.948 121.223 -0.239 0.000 2.365 225 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 225 L C -0.895 175.825 176.870 -0.251 0.000 1.000 225 L CA -0.973 53.775 54.840 -0.153 0.000 0.819 225 L CB 1.517 43.637 42.059 0.102 0.000 1.284 225 L HN 0.651 nan 8.230 nan 0.000 0.418 226 H N 1.649 120.802 119.070 0.138 0.000 2.690 226 H HA 0.734 5.290 4.556 -0.000 0.000 0.368 226 H C -1.278 174.165 175.328 0.192 0.000 1.150 226 H CA -0.770 55.324 56.048 0.076 0.000 1.174 226 H CB 2.007 31.765 29.762 -0.008 0.000 1.684 226 H HN 0.529 nan 8.280 nan 0.000 0.538 227 Y N -1.589 118.756 120.300 0.075 0.000 2.713 227 Y HA 0.481 5.031 4.550 -0.000 0.000 0.335 227 Y C -1.646 174.254 175.900 0.001 0.000 1.222 227 Y CA -1.271 56.847 58.100 0.032 0.000 1.061 227 Y CB 1.305 39.778 38.460 0.021 0.000 1.314 227 Y HN 0.523 nan 8.280 nan 0.000 0.453 228 Q N 2.016 121.872 119.800 0.092 0.000 2.306 228 Q HA 0.752 5.092 4.340 -0.000 0.000 0.265 228 Q C -0.842 175.178 176.000 0.034 0.000 1.022 228 Q CA -1.144 54.641 55.803 -0.029 0.000 0.853 228 Q CB 3.134 31.867 28.738 -0.008 0.000 1.327 228 Q HN 0.706 nan 8.270 nan 0.000 0.449 229 I N -2.361 118.185 120.570 -0.041 0.000 3.170 229 I HA 0.858 5.028 4.170 -0.000 0.000 0.312 229 I C -0.323 175.771 176.117 -0.038 0.000 1.085 229 I CA -1.199 60.099 61.300 -0.002 0.000 0.999 229 I CB 1.957 39.950 38.000 -0.012 0.000 1.233 229 I HN 0.707 nan 8.210 nan 0.000 0.467 230 A N 1.848 124.645 122.820 -0.038 0.000 2.876 230 A HA -0.174 4.146 4.320 -0.000 0.000 0.287 230 A C 0.818 178.374 177.584 -0.046 0.000 1.455 230 A CA 1.155 53.154 52.037 -0.063 0.000 0.744 230 A CB -2.203 16.736 19.000 -0.103 0.000 1.041 230 A HN 1.161 nan 8.150 nan 0.000 0.500 231 E N -2.976 117.209 120.200 -0.025 0.000 3.049 231 E HA -0.246 4.104 4.350 -0.000 0.000 0.272 231 E C 1.846 178.433 176.600 -0.021 0.000 1.051 231 E CA 3.321 59.711 56.400 -0.018 0.000 0.813 231 E CB -1.381 28.307 29.700 -0.020 0.000 1.409 231 E HN 2.526 nan 8.360 nan 0.000 0.454 232 G N -2.673 106.109 108.800 -0.030 0.000 2.613 232 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.199 232 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.199 232 G C 0.668 175.539 174.900 -0.048 0.000 0.991 232 G CA 0.187 45.267 45.100 -0.033 0.000 0.756 232 G HN 0.124 nan 8.290 nan 0.000 0.515 233 M N 1.450 121.016 119.600 -0.057 0.000 2.495 233 M HA 0.323 4.803 4.480 -0.000 0.000 0.237 233 M C 1.099 177.348 176.300 -0.084 0.000 1.131 233 M CA 0.897 56.158 55.300 -0.065 0.000 1.032 233 M CB 0.210 32.773 32.600 -0.062 0.000 1.513 233 M HN 0.368 nan 8.290 nan 0.000 0.488 234 G N 0.546 109.288 108.800 -0.097 0.000 2.533 234 G HA2 0.649 4.609 3.960 -0.000 0.000 0.304 234 G HA3 0.649 4.609 3.960 -0.000 0.000 0.304 234 G C -0.970 173.844 174.900 -0.142 0.000 1.263 234 G CA -0.357 44.673 45.100 -0.117 0.000 0.964 234 G HN 0.188 nan 8.290 nan 0.000 0.479 235 T N -1.543 112.909 114.554 -0.169 0.000 2.912 235 T HA 0.710 5.060 4.350 -0.000 0.000 0.299 235 T C -0.832 173.692 174.700 -0.295 0.000 1.052 235 T CA -0.569 61.400 62.100 -0.220 0.000 0.996 235 T CB 1.755 70.533 68.868 -0.150 0.000 1.070 235 T HN 0.365 nan 8.240 nan 0.000 0.465 236 I N 1.978 122.258 120.570 -0.482 0.000 2.436 236 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 236 I C -0.204 175.653 176.117 -0.433 0.000 1.010 236 I CA -0.455 60.504 61.300 -0.568 0.000 1.098 236 I CB 2.490 39.881 38.000 -1.015 0.000 1.266 236 I HN 0.730 nan 8.210 nan 0.000 0.434 237 T N 5.160 119.547 114.554 -0.277 0.000 2.807 237 T HA 0.523 4.873 4.350 -0.000 0.000 0.279 237 T C -0.944 173.630 174.700 -0.211 0.000 0.993 237 T CA -0.433 61.585 62.100 -0.137 0.000 0.970 237 T CB 0.706 69.632 68.868 0.096 0.000 0.950 237 T HN 0.197 nan 8.240 nan 0.000 0.441 238 Y N 2.034 122.314 120.300 -0.032 0.000 2.420 238 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 238 Y C 0.200 176.062 175.900 -0.064 0.000 1.094 238 Y CA -1.215 56.875 58.100 -0.017 0.000 1.126 238 Y CB 1.986 40.450 38.460 0.007 0.000 1.217 238 Y HN 0.415 nan 8.280 nan 0.000 0.462 239 M N 4.166 123.864 119.600 0.164 0.000 2.393 239 M HA 0.544 5.024 4.480 -0.000 0.000 0.299 239 M C -2.378 173.937 176.300 0.024 0.000 1.103 239 M CA -1.083 54.254 55.300 0.061 0.000 0.910 239 M CB 1.689 34.323 32.600 0.056 0.000 1.659 239 M HN 0.603 nan 8.290 nan 0.000 0.445 240 L N 4.371 125.580 121.223 -0.024 0.000 2.376 240 L HA 0.788 5.128 4.340 -0.000 0.000 0.275 240 L C -0.646 176.270 176.870 0.076 0.000 0.987 240 L CA -0.201 54.607 54.840 -0.054 0.000 0.828 240 L CB 1.561 43.528 42.059 -0.154 0.000 1.249 240 L HN 0.844 nan 8.230 nan 0.000 0.409 241 A N 7.051 129.888 122.820 0.028 0.000 2.531 241 A HA 0.541 4.860 4.320 -0.000 0.000 0.236 241 A C -2.307 175.380 177.584 0.172 0.000 1.062 241 A CA -0.622 51.454 52.037 0.066 0.000 0.760 241 A CB -0.867 18.110 19.000 -0.039 0.000 0.995 241 A HN 0.622 nan 8.150 nan 0.000 0.501 242 P HA 0.245 nan 4.420 nan 0.000 0.274 242 P C -0.187 177.000 177.300 -0.189 0.000 1.237 242 P CA -0.250 62.743 63.100 -0.179 0.000 0.793 242 P CB 0.638 32.210 31.700 -0.213 0.000 0.977 243 R N 0.000 120.325 120.500 -0.291 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 55.965 56.100 -0.224 0.000 0.921 243 R CB 0.000 30.137 30.300 -0.271 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535