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 1wds_1_A DATA FIRST_RESID 4 DATA SEQUENCE DSNMLLNYVP VYVMLPLGVV NVDNVFEDPD GLKEQLLQLR AAGVDGVMVD DATA SEQUENCE VWWGIIELKG PKQYDWRAYR SLLQLVQECG LTLQAIMSFH QCGGNVGDIV DATA SEQUENCE NIPIPQWVLD IGESNHDIFY TNRSGTRNKE YLTVGVDNEP IFHGRTAIEI DATA SEQUENCE YSDYMKSFRE NMSDFLESGL IIDIEVGLGP AGELRYPSYP QSQGWEFPGI DATA SEQUENCE GEFQCYDKYL KADFKAAVAR AGHPEWELPD DAGKYNDVPE STGFFKSNGT DATA SEQUENCE YVTEKGKFFL TWYSNKLLNH GDQILDEANK AFLGCKVKLA IKVSGIHWWY DATA SEQUENCE KVENHAAELT AGYYNLNDRD GYRPIARMLS RHHAILNFAC LEMRDSEQPS DATA SEQUENCE DAKSGPQELV QQVLSGGWRE DIRVAGENAL PRYDATAYNQ IILNARPQGV DATA SEQUENCE NNNGPPKLSM FGVTYLRLSD DLLQKSNFNI FKKFVLKMHA DQDYCANPQK DATA SEQUENCE YNHAITPLKP SAPKIPIEVL LEATKPTLPF PWLPETDMKV DG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.284 176.300 -0.026 0.000 2.045 4 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 4 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 5 S N 1.791 117.474 115.700 -0.027 0.000 2.377 5 S HA -0.213 4.258 4.470 0.002 0.000 0.224 5 S C 1.646 176.233 174.600 -0.023 0.000 1.042 5 S CA 1.435 59.619 58.200 -0.028 0.000 1.086 5 S CB -0.577 62.608 63.200 -0.026 0.000 0.995 5 S HN 0.120 nan 8.310 nan 0.000 0.428 6 N N 1.200 119.887 118.700 -0.022 0.000 2.223 6 N HA 0.022 4.763 4.740 0.002 0.000 0.185 6 N C 1.722 177.220 175.510 -0.021 0.000 1.016 6 N CA 1.356 54.393 53.050 -0.021 0.000 0.863 6 N CB -0.447 38.026 38.487 -0.023 0.000 0.983 6 N HN 0.406 nan 8.380 nan 0.000 0.429 7 M N 0.209 119.795 119.600 -0.023 0.000 2.229 7 M HA -0.042 4.439 4.480 0.002 0.000 0.264 7 M C 1.952 178.246 176.300 -0.009 0.000 1.063 7 M CA 0.609 55.894 55.300 -0.024 0.000 1.114 7 M CB -0.922 31.661 32.600 -0.028 0.000 1.387 7 M HN 0.075 nan 8.290 nan 0.000 0.420 8 L N 0.543 121.763 121.223 -0.006 0.000 2.191 8 L HA -0.075 4.266 4.340 0.002 0.000 0.212 8 L C 1.958 178.843 176.870 0.025 0.000 1.103 8 L CA 1.476 56.318 54.840 0.004 0.000 0.769 8 L CB -0.731 41.306 42.059 -0.036 0.000 0.908 8 L HN 0.232 nan 8.230 nan 0.000 0.438 9 L N -0.616 120.618 121.223 0.019 0.000 2.551 9 L HA -0.078 4.263 4.340 0.002 0.000 0.228 9 L C 1.518 178.410 176.870 0.037 0.000 1.153 9 L CA 0.381 55.245 54.840 0.039 0.000 0.851 9 L CB -0.462 41.606 42.059 0.016 0.000 0.959 9 L HN 0.377 nan 8.230 nan 0.000 0.451 10 N N -1.220 117.486 118.700 0.011 0.000 2.236 10 N HA -0.040 4.701 4.740 0.002 0.000 0.196 10 N C 0.100 175.590 175.510 -0.033 0.000 1.114 10 N CA -0.084 52.954 53.050 -0.020 0.000 0.859 10 N CB 0.493 38.951 38.487 -0.048 0.000 0.982 10 N HN 0.157 nan 8.380 nan 0.000 0.493 11 Y N 2.172 122.342 120.300 -0.217 0.000 2.650 11 Y HA 0.013 4.563 4.550 0.002 0.000 0.331 11 Y C -0.181 175.439 175.900 -0.467 0.000 1.165 11 Y CA 0.210 58.068 58.100 -0.403 0.000 1.473 11 Y CB 0.396 38.459 38.460 -0.660 0.000 1.224 11 Y HN -0.285 nan 8.280 nan 0.000 0.533 12 V N 9.762 129.465 119.914 -0.351 0.000 2.378 12 V HA 0.318 4.439 4.120 0.002 0.000 0.288 12 V C -2.086 173.784 176.094 -0.375 0.000 1.016 12 V CA -2.069 60.078 62.300 -0.256 0.000 0.840 12 V CB 1.402 33.138 31.823 -0.146 0.000 0.994 12 V HN 0.710 nan 8.190 nan 0.000 0.431 13 P HA 0.167 nan 4.420 nan 0.000 0.269 13 P C -0.803 176.246 177.300 -0.418 0.000 1.209 13 P CA 0.091 63.007 63.100 -0.307 0.000 0.776 13 P CB 1.459 33.039 31.700 -0.200 0.000 0.876 14 V N 4.096 123.701 119.914 -0.516 0.000 2.495 14 V HA 0.368 4.489 4.120 0.002 0.000 0.298 14 V C -0.453 175.344 176.094 -0.494 0.000 1.031 14 V CA -0.370 61.673 62.300 -0.427 0.000 0.871 14 V CB 0.967 32.511 31.823 -0.466 0.000 0.988 14 V HN 0.434 nan 8.190 nan 0.000 0.432 15 Y N 2.575 122.992 120.300 0.195 0.000 2.562 15 Y HA 0.785 5.336 4.550 0.002 0.000 0.343 15 Y C -0.102 175.975 175.900 0.295 0.000 1.025 15 Y CA -1.156 57.072 58.100 0.214 0.000 1.082 15 Y CB 2.144 40.708 38.460 0.174 0.000 1.264 15 Y HN 0.320 nan 8.280 nan 0.000 0.478 16 V N 3.058 123.225 119.914 0.421 0.000 2.588 16 V HA 0.350 4.471 4.120 0.002 0.000 0.304 16 V C -0.287 175.969 176.094 0.269 0.000 1.042 16 V CA -1.118 61.415 62.300 0.388 0.000 0.877 16 V CB 1.748 33.776 31.823 0.342 0.000 0.996 16 V HN 0.736 nan 8.190 nan 0.000 0.425 17 M N 4.849 124.581 119.600 0.220 0.000 2.228 17 M HA 0.355 4.836 4.480 0.002 0.000 0.351 17 M C -0.298 176.076 176.300 0.123 0.000 1.233 17 M CA 0.139 55.520 55.300 0.135 0.000 1.129 17 M CB 0.483 33.132 32.600 0.082 0.000 1.604 17 M HN 0.433 nan 8.290 nan 0.000 0.457 18 L N 3.705 124.991 121.223 0.104 0.000 2.466 18 L HA 0.339 4.680 4.340 0.002 0.000 0.257 18 L C -2.046 174.886 176.870 0.103 0.000 1.189 18 L CA -2.011 52.888 54.840 0.099 0.000 0.813 18 L CB 0.044 42.153 42.059 0.082 0.000 1.118 18 L HN 0.341 nan 8.230 nan 0.000 0.471 19 P HA 0.074 nan 4.420 nan 0.000 0.269 19 P C -0.663 176.721 177.300 0.139 0.000 1.209 19 P CA -0.146 63.017 63.100 0.105 0.000 0.776 19 P CB 0.410 32.163 31.700 0.090 0.000 0.876 20 L N 2.203 123.518 121.223 0.152 0.000 2.453 20 L HA 0.255 4.596 4.340 0.002 0.000 0.272 20 L C 1.652 178.624 176.870 0.171 0.000 1.182 20 L CA 0.709 55.681 54.840 0.221 0.000 0.858 20 L CB -0.570 41.606 42.059 0.194 0.000 1.120 20 L HN 0.795 nan 8.230 nan 0.000 0.474 21 G N 1.950 110.883 108.800 0.221 0.000 2.141 21 G HA2 -0.281 3.681 3.960 0.002 0.000 0.242 21 G HA3 -0.281 3.681 3.960 0.002 0.000 0.242 21 G C 0.721 175.698 174.900 0.127 0.000 0.982 21 G CA 0.335 45.512 45.100 0.129 0.000 0.662 21 G HN 0.577 nan 8.290 nan 0.000 0.527 22 V N -0.484 119.515 119.914 0.140 0.000 2.370 22 V HA -0.019 4.103 4.120 0.002 0.000 0.252 22 V C 1.377 177.538 176.094 0.112 0.000 1.068 22 V CA 2.450 64.826 62.300 0.127 0.000 1.061 22 V CB -0.004 31.859 31.823 0.066 0.000 0.656 22 V HN 0.597 nan 8.190 nan 0.000 0.455 23 V N 2.800 122.723 119.914 0.014 0.000 2.357 23 V HA 0.365 4.486 4.120 0.002 0.000 0.284 23 V C -0.001 176.139 176.094 0.076 0.000 1.018 23 V CA -0.552 61.725 62.300 -0.039 0.000 0.841 23 V CB 1.300 32.890 31.823 -0.388 0.000 0.991 23 V HN 0.814 nan 8.190 nan 0.000 0.437 24 N N 4.203 122.949 118.700 0.077 0.000 2.317 24 N HA 0.071 4.813 4.740 0.002 0.000 0.245 24 N C 0.990 176.526 175.510 0.044 0.000 1.294 24 N CA -0.203 52.877 53.050 0.050 0.000 0.924 24 N CB 0.759 39.268 38.487 0.037 0.000 1.186 24 N HN 0.199 nan 8.380 nan 0.000 0.495 25 V N -0.530 119.382 119.914 -0.005 0.000 2.828 25 V HA -0.169 3.952 4.120 0.002 0.000 0.260 25 V C 0.425 176.530 176.094 0.018 0.000 1.101 25 V CA 1.843 64.132 62.300 -0.019 0.000 1.123 25 V CB -0.796 30.988 31.823 -0.065 0.000 0.704 25 V HN 0.608 nan 8.190 nan 0.000 0.493 26 D N 0.358 120.776 120.400 0.030 0.000 2.328 26 D HA 0.057 4.699 4.640 0.002 0.000 0.221 26 D C 0.799 177.138 176.300 0.065 0.000 1.072 26 D CA 0.163 54.187 54.000 0.040 0.000 0.850 26 D CB -0.259 40.559 40.800 0.031 0.000 0.922 26 D HN 0.493 nan 8.370 nan 0.000 0.516 27 N N 0.432 119.186 118.700 0.090 0.000 2.756 27 N HA -0.172 4.569 4.740 0.002 0.000 0.248 27 N C -1.414 174.161 175.510 0.108 0.000 1.062 27 N CA 0.219 53.343 53.050 0.123 0.000 0.696 27 N CB -1.259 37.307 38.487 0.131 0.000 0.946 27 N HN -0.036 nan 8.380 nan 0.000 0.548 28 V N 2.082 122.054 119.914 0.097 0.000 2.531 28 V HA 0.390 4.511 4.120 0.002 0.000 0.301 28 V C 0.100 176.292 176.094 0.163 0.000 1.034 28 V CA -0.935 61.432 62.300 0.112 0.000 0.865 28 V CB 1.524 33.394 31.823 0.078 0.000 0.995 28 V HN 0.204 nan 8.190 nan 0.000 0.424 29 F N 4.545 124.483 119.950 -0.021 0.000 2.566 29 F HA 0.336 4.864 4.527 0.001 0.000 0.349 29 F C 1.366 177.156 175.800 -0.018 0.000 1.245 29 F CA -0.696 57.279 58.000 -0.042 0.000 1.169 29 F CB -0.304 38.671 39.000 -0.041 0.000 1.470 29 F HN 0.748 nan 8.300 nan 0.000 0.634 30 E N 1.839 122.133 120.200 0.158 0.000 2.048 30 E HA -0.257 4.094 4.350 0.002 0.000 0.202 30 E C 0.118 176.638 176.600 -0.133 0.000 1.021 30 E CA 1.723 58.126 56.400 0.006 0.000 0.825 30 E CB 0.021 29.747 29.700 0.043 0.000 0.756 30 E HN 0.450 nan 8.360 nan 0.000 0.454 31 D N -0.728 119.571 120.400 -0.169 0.000 2.441 31 D HA 0.093 4.734 4.640 0.002 0.000 0.287 31 D C -1.878 174.195 176.300 -0.378 0.000 1.198 31 D CA -2.068 51.799 54.000 -0.221 0.000 0.894 31 D CB 0.902 41.654 40.800 -0.079 0.000 1.070 31 D HN -0.144 nan 8.370 nan 0.000 0.499 32 P HA -0.087 nan 4.420 nan 0.000 0.217 32 P C 0.735 177.895 177.300 -0.233 0.000 1.151 32 P CA 0.763 63.419 63.100 -0.741 0.000 0.828 32 P CB 0.684 31.853 31.700 -0.884 0.000 0.788 33 D N 0.177 120.466 120.400 -0.185 0.000 2.117 33 D HA -0.098 4.543 4.640 0.002 0.000 0.197 33 D C 2.361 178.627 176.300 -0.058 0.000 0.987 33 D CA 1.713 55.658 54.000 -0.090 0.000 0.829 33 D CB -0.992 39.760 40.800 -0.079 0.000 0.961 33 D HN 0.206 nan 8.370 nan 0.000 0.460 34 G N 1.061 109.823 108.800 -0.064 0.000 2.421 34 G HA2 -0.215 3.746 3.960 0.002 0.000 0.216 34 G HA3 -0.215 3.746 3.960 0.002 0.000 0.216 34 G C 1.640 176.536 174.900 -0.007 0.000 1.171 34 G CA 0.472 45.551 45.100 -0.035 0.000 0.775 34 G HN 0.213 nan 8.290 nan 0.000 0.543 35 L N 0.914 122.149 121.223 0.019 0.000 2.046 35 L HA 0.046 4.387 4.340 0.002 0.000 0.208 35 L C 2.690 179.601 176.870 0.068 0.000 1.077 35 L CA 2.496 57.385 54.840 0.081 0.000 0.747 35 L CB -0.583 41.601 42.059 0.208 0.000 0.896 35 L HN 0.286 nan 8.230 nan 0.000 0.432 36 K N -0.766 119.668 120.400 0.056 0.000 2.044 36 K HA -0.237 4.084 4.320 0.002 0.000 0.210 36 K C 1.949 178.565 176.600 0.027 0.000 1.049 36 K CA 1.812 58.129 56.287 0.050 0.000 0.927 36 K CB -0.124 32.396 32.500 0.032 0.000 0.713 36 K HN 0.322 nan 8.250 nan 0.000 0.443 37 E N 0.806 121.009 120.200 0.005 0.000 2.118 37 E HA -0.218 4.133 4.350 0.002 0.000 0.195 37 E C 2.131 178.719 176.600 -0.020 0.000 0.992 37 E CA 1.383 57.777 56.400 -0.009 0.000 0.804 37 E CB -0.129 29.557 29.700 -0.024 0.000 0.741 37 E HN 0.527 nan 8.360 nan 0.000 0.458 38 Q N 0.102 119.890 119.800 -0.020 0.000 2.046 38 Q HA -0.035 4.306 4.340 0.002 0.000 0.200 38 Q C 2.539 178.536 176.000 -0.004 0.000 0.975 38 Q CA 0.841 56.619 55.803 -0.042 0.000 0.836 38 Q CB -0.127 28.593 28.738 -0.029 0.000 0.896 38 Q HN 0.258 nan 8.270 nan 0.000 0.428 39 L N 0.485 121.728 121.223 0.033 0.000 2.083 39 L HA -0.204 4.137 4.340 0.002 0.000 0.209 39 L C 2.317 179.218 176.870 0.052 0.000 1.083 39 L CA 0.926 55.800 54.840 0.056 0.000 0.752 39 L CB -0.454 41.646 42.059 0.068 0.000 0.899 39 L HN 0.265 nan 8.230 nan 0.000 0.433 40 L N -0.747 120.499 121.223 0.039 0.000 2.131 40 L HA -0.223 4.118 4.340 0.002 0.000 0.210 40 L C 2.676 179.579 176.870 0.056 0.000 1.092 40 L CA 1.181 56.044 54.840 0.039 0.000 0.759 40 L CB -0.436 41.641 42.059 0.030 0.000 0.903 40 L HN 0.376 nan 8.230 nan 0.000 0.435 41 Q N -0.248 119.583 119.800 0.053 0.000 2.123 41 Q HA -0.140 4.201 4.340 0.002 0.000 0.199 41 Q C 2.367 178.533 176.000 0.276 0.000 0.966 41 Q CA 1.087 56.959 55.803 0.116 0.000 0.845 41 Q CB -0.031 28.667 28.738 -0.066 0.000 0.907 41 Q HN 0.535 nan 8.270 nan 0.000 0.439 42 L N 0.204 121.552 121.223 0.208 0.000 2.093 42 L HA -0.163 4.178 4.340 0.002 0.000 0.208 42 L C 2.564 179.503 176.870 0.114 0.000 1.085 42 L CA 0.868 55.859 54.840 0.251 0.000 0.755 42 L CB -0.329 41.836 42.059 0.178 0.000 0.904 42 L HN 0.137 nan 8.230 nan 0.000 0.435 43 R N 1.060 121.585 120.500 0.042 0.000 2.073 43 R HA -0.129 4.212 4.340 0.002 0.000 0.234 43 R C 2.202 178.453 176.300 -0.081 0.000 1.134 43 R CA 1.862 57.920 56.100 -0.068 0.000 0.952 43 R CB -0.735 29.544 30.300 -0.036 0.000 0.850 43 R HN 0.282 nan 8.270 nan 0.000 0.433 44 A N 0.057 122.885 122.820 0.013 0.000 1.972 44 A HA 0.039 4.360 4.320 0.002 0.000 0.219 44 A C 2.210 179.795 177.584 0.001 0.000 1.169 44 A CA 1.545 53.595 52.037 0.022 0.000 0.635 44 A CB -0.810 18.232 19.000 0.069 0.000 0.810 44 A HN 0.477 nan 8.150 nan 0.000 0.446 45 A N -1.916 120.917 122.820 0.021 0.000 2.206 45 A HA 0.383 4.704 4.320 0.002 0.000 0.211 45 A C 1.853 179.356 177.584 -0.135 0.000 1.158 45 A CA 1.323 53.304 52.037 -0.093 0.000 0.761 45 A CB -0.835 18.087 19.000 -0.129 0.000 0.801 45 A HN 1.848 nan 8.150 nan 0.000 0.473 46 G N -1.840 106.889 108.800 -0.119 0.000 2.175 46 G HA2 -0.200 3.761 3.960 0.002 0.000 0.244 46 G HA3 -0.200 3.761 3.960 0.002 0.000 0.244 46 G C 0.245 175.096 174.900 -0.082 0.000 0.982 46 G CA 0.027 45.067 45.100 -0.100 0.000 0.641 46 G HN 0.753 nan 8.290 nan 0.000 0.527 47 V N 1.683 121.537 119.914 -0.101 0.000 2.694 47 V HA 0.094 4.215 4.120 0.002 0.000 0.306 47 V C 1.531 177.599 176.094 -0.044 0.000 1.054 47 V CA 1.025 63.307 62.300 -0.031 0.000 1.161 47 V CB 1.004 32.895 31.823 0.113 0.000 0.916 47 V HN 0.384 nan 8.190 nan 0.000 0.490 48 D N 2.820 123.232 120.400 0.021 0.000 2.137 48 D HA 0.127 4.768 4.640 0.002 0.000 0.202 48 D C 0.740 177.161 176.300 0.201 0.000 0.970 48 D CA 1.499 55.583 54.000 0.141 0.000 0.837 48 D CB 0.615 41.426 40.800 0.019 0.000 0.981 48 D HN 0.731 nan 8.370 nan 0.000 0.475 49 G N -0.242 108.714 108.800 0.261 0.000 2.619 49 G HA2 0.477 4.438 3.960 0.002 0.000 0.305 49 G HA3 0.477 4.438 3.960 0.002 0.000 0.305 49 G C -1.339 173.813 174.900 0.419 0.000 1.330 49 G CA -0.225 45.130 45.100 0.425 0.000 0.789 49 G HN 0.082 nan 8.290 nan 0.000 0.487 50 V N -2.702 117.391 119.914 0.298 0.000 3.102 50 V HA 0.905 5.026 4.120 0.002 0.000 0.312 50 V C -0.308 175.869 176.094 0.138 0.000 1.135 50 V CA -1.078 61.357 62.300 0.225 0.000 1.022 50 V CB 1.982 33.896 31.823 0.152 0.000 1.056 50 V HN 1.069 nan 8.190 nan 0.000 0.436 51 M N 2.546 122.213 119.600 0.112 0.000 2.465 51 M HA 0.869 5.350 4.480 0.002 0.000 0.316 51 M C -1.959 174.357 176.300 0.027 0.000 1.121 51 M CA -0.707 54.614 55.300 0.035 0.000 0.934 51 M CB 2.039 34.658 32.600 0.032 0.000 1.692 51 M HN 0.836 nan 8.290 nan 0.000 0.444 52 V N 3.624 123.528 119.914 -0.016 0.000 3.012 52 V HA 0.435 4.556 4.120 0.002 0.000 0.307 52 V C -1.433 174.592 176.094 -0.115 0.000 1.166 52 V CA -0.694 61.600 62.300 -0.010 0.000 0.974 52 V CB 2.629 34.487 31.823 0.058 0.000 1.040 52 V HN 0.913 nan 8.190 nan 0.000 0.428 53 D N 3.571 123.843 120.400 -0.213 0.000 2.312 53 D HA 0.295 4.936 4.640 0.002 0.000 0.252 53 D C -0.471 175.522 176.300 -0.511 0.000 1.150 53 D CA 0.155 53.775 54.000 -0.632 0.000 0.870 53 D CB 2.013 41.979 40.800 -1.389 0.000 1.153 53 D HN 0.323 nan 8.370 nan 0.000 0.457 54 V N 4.083 123.676 119.914 -0.536 0.000 2.240 54 V HA 0.106 4.227 4.120 0.002 0.000 0.265 54 V C -0.240 175.675 176.094 -0.297 0.000 1.073 54 V CA -0.920 61.067 62.300 -0.522 0.000 0.857 54 V CB -0.346 31.191 31.823 -0.476 0.000 1.114 54 V HN 0.447 nan 8.190 nan 0.000 0.469 55 W N 3.428 124.738 121.300 0.017 0.000 2.489 55 W HA 0.089 4.752 4.660 0.004 0.000 0.327 55 W C 1.092 177.702 176.519 0.151 0.000 1.436 55 W CA -0.189 57.182 57.345 0.042 0.000 1.315 55 W CB 0.342 29.849 29.460 0.078 0.000 1.373 55 W HN 0.778 nan 8.180 nan 0.000 0.557 56 W N 3.615 124.960 121.300 0.074 0.000 2.335 56 W HA -0.144 4.519 4.660 0.004 0.000 0.311 56 W C 1.957 178.576 176.519 0.166 0.000 1.213 56 W CA 2.214 59.554 57.345 -0.008 0.000 1.274 56 W CB -0.908 28.463 29.460 -0.148 0.000 1.148 56 W HN 0.401 nan 8.180 nan 0.000 0.498 57 G N 0.422 109.246 108.800 0.039 0.000 2.498 57 G HA2 -0.190 3.771 3.960 0.002 0.000 0.219 57 G HA3 -0.190 3.771 3.960 0.002 0.000 0.219 57 G C 1.496 176.382 174.900 -0.022 0.000 1.119 57 G CA 1.179 46.168 45.100 -0.185 0.000 0.766 57 G HN 0.392 nan 8.290 nan 0.000 0.552 58 I N 0.105 120.766 120.570 0.151 0.000 2.512 58 I HA 0.046 4.217 4.170 0.002 0.000 0.247 58 I C 2.332 178.554 176.117 0.175 0.000 1.094 58 I CA 0.010 61.416 61.300 0.177 0.000 1.427 58 I CB -0.035 38.157 38.000 0.320 0.000 1.149 58 I HN -0.017 nan 8.210 nan 0.000 0.438 59 I N 0.860 121.566 120.570 0.225 0.000 2.142 59 I HA -0.254 3.917 4.170 0.002 0.000 0.240 59 I C 1.858 178.062 176.117 0.145 0.000 1.078 59 I CA 1.718 63.072 61.300 0.090 0.000 1.343 59 I CB -0.965 36.994 38.000 -0.069 0.000 1.046 59 I HN 0.323 nan 8.210 nan 0.000 0.405 60 E N 0.815 121.219 120.200 0.341 0.000 2.405 60 E HA 0.024 4.375 4.350 0.002 0.000 0.214 60 E C 1.545 178.315 176.600 0.283 0.000 1.101 60 E CA -0.246 56.360 56.400 0.345 0.000 1.254 60 E CB 0.152 30.279 29.700 0.713 0.000 1.240 60 E HN 0.170 nan 8.360 nan 0.000 0.439 61 L N 0.949 122.261 121.223 0.149 0.000 2.056 61 L HA -0.097 4.244 4.340 0.002 0.000 0.207 61 L C 2.086 179.065 176.870 0.182 0.000 1.078 61 L CA 1.793 56.708 54.840 0.126 0.000 0.749 61 L CB -0.263 41.830 42.059 0.057 0.000 0.901 61 L HN 0.039 nan 8.230 nan 0.000 0.433 62 K N -0.022 120.430 120.400 0.086 0.000 2.074 62 K HA 0.082 4.403 4.320 0.002 0.000 0.209 62 K C 0.702 177.276 176.600 -0.044 0.000 1.048 62 K CA 1.232 57.532 56.287 0.021 0.000 0.926 62 K CB -0.450 32.033 32.500 -0.028 0.000 0.713 62 K HN 0.571 nan 8.250 nan 0.000 0.444 63 G N -2.228 106.467 108.800 -0.175 0.000 2.313 63 G HA2 0.208 4.169 3.960 0.002 0.000 0.296 63 G HA3 0.208 4.169 3.960 0.002 0.000 0.296 63 G C -3.001 171.353 174.900 -0.911 0.000 1.356 63 G CA -1.084 43.617 45.100 -0.666 0.000 0.833 63 G HN -0.169 nan 8.290 nan 0.000 0.552 64 P HA 0.179 nan 4.420 nan 0.000 0.260 64 P C 0.134 177.140 177.300 -0.491 0.000 1.185 64 P CA 0.698 63.244 63.100 -0.924 0.000 0.763 64 P CB 0.296 31.508 31.700 -0.814 0.000 0.776 65 K N 0.766 120.902 120.400 -0.440 0.000 3.274 65 K HA -0.247 4.074 4.320 0.002 0.000 0.300 65 K C -0.244 175.916 176.600 -0.734 0.000 1.230 65 K CA 0.852 56.749 56.287 -0.651 0.000 0.884 65 K CB -1.380 31.009 32.500 -0.185 0.000 1.242 65 K HN 0.651 nan 8.250 nan 0.000 0.467 66 Q N 0.899 120.334 119.800 -0.608 0.000 2.771 66 Q HA 0.176 4.517 4.340 0.002 0.000 0.239 66 Q C -0.974 174.847 176.000 -0.299 0.000 1.231 66 Q CA -0.253 55.346 55.803 -0.340 0.000 1.056 66 Q CB 0.238 28.844 28.738 -0.220 0.000 1.284 66 Q HN 0.136 nan 8.270 nan 0.000 0.558 67 Y N 0.314 120.593 120.300 -0.034 0.000 2.310 67 Y HA 0.259 4.810 4.550 0.002 0.000 0.326 67 Y C 0.387 176.116 175.900 -0.286 0.000 1.151 67 Y CA -1.109 56.843 58.100 -0.245 0.000 1.195 67 Y CB 0.862 39.098 38.460 -0.375 0.000 1.210 67 Y HN 0.282 nan 8.280 nan 0.000 0.483 68 D N 2.076 122.344 120.400 -0.222 0.000 2.440 68 D HA 0.187 4.828 4.640 0.002 0.000 0.252 68 D C -0.973 175.269 176.300 -0.097 0.000 1.180 68 D CA -0.836 53.119 54.000 -0.074 0.000 0.894 68 D CB 0.295 41.109 40.800 0.023 0.000 1.111 68 D HN 0.591 nan 8.370 nan 0.000 0.544 69 W N 2.842 124.260 121.300 0.198 0.000 3.278 69 W HA 0.244 4.906 4.660 0.004 0.000 0.308 69 W C 1.975 178.615 176.519 0.203 0.000 1.253 69 W CA -0.554 56.906 57.345 0.192 0.000 1.759 69 W CB 0.421 29.939 29.460 0.097 0.000 1.093 69 W HN 0.249 nan 8.180 nan 0.000 0.648 70 R N 0.952 121.660 120.500 0.347 0.000 2.094 70 R HA -0.194 4.147 4.340 0.002 0.000 0.239 70 R C 2.418 178.868 176.300 0.249 0.000 1.137 70 R CA 1.948 58.207 56.100 0.266 0.000 0.943 70 R CB -0.945 29.470 30.300 0.193 0.000 0.850 70 R HN 0.184 nan 8.270 nan 0.000 0.433 71 A N 0.250 123.207 122.820 0.228 0.000 1.908 71 A HA -0.189 4.132 4.320 0.002 0.000 0.218 71 A C 1.922 179.528 177.584 0.038 0.000 1.181 71 A CA 1.286 53.412 52.037 0.149 0.000 0.627 71 A CB -0.713 18.349 19.000 0.104 0.000 0.818 71 A HN 0.362 nan 8.150 nan 0.000 0.445 72 Y N -0.372 120.013 120.300 0.143 0.000 2.293 72 Y HA -0.101 4.451 4.550 0.002 0.000 0.291 72 Y C 2.653 178.576 175.900 0.038 0.000 1.137 72 Y CA 1.481 59.635 58.100 0.089 0.000 1.202 72 Y CB -0.121 38.499 38.460 0.267 0.000 0.990 72 Y HN 0.222 nan 8.280 nan 0.000 0.537 73 R N -0.828 119.838 120.500 0.276 0.000 2.096 73 R HA -0.136 4.205 4.340 0.002 0.000 0.235 73 R C 2.314 178.718 176.300 0.174 0.000 1.127 73 R CA 1.522 57.780 56.100 0.262 0.000 0.968 73 R CB -0.388 30.111 30.300 0.332 0.000 0.861 73 R HN 0.198 nan 8.270 nan 0.000 0.440 74 S N 1.207 117.001 115.700 0.157 0.000 2.383 74 S HA -0.120 4.351 4.470 0.002 0.000 0.227 74 S C 1.763 176.408 174.600 0.074 0.000 1.026 74 S CA 0.850 59.167 58.200 0.194 0.000 0.981 74 S CB -0.171 63.227 63.200 0.331 0.000 0.818 74 S HN 0.173 nan 8.310 nan 0.000 0.472 75 L N 1.514 122.572 121.223 -0.274 0.000 2.005 75 L HA 0.024 4.365 4.340 0.002 0.000 0.207 75 L C 1.861 178.572 176.870 -0.265 0.000 1.072 75 L CA 1.615 56.117 54.840 -0.562 0.000 0.744 75 L CB -0.805 40.779 42.059 -0.791 0.000 0.895 75 L HN 0.147 nan 8.230 nan 0.000 0.433 76 L N -0.378 120.659 121.223 -0.309 0.000 2.079 76 L HA -0.209 4.132 4.340 0.002 0.000 0.210 76 L C 2.653 179.219 176.870 -0.508 0.000 1.081 76 L CA 1.803 56.322 54.840 -0.537 0.000 0.752 76 L CB -1.160 40.268 42.059 -1.052 0.000 0.896 76 L HN 0.463 nan 8.230 nan 0.000 0.433 77 Q N -0.481 119.163 119.800 -0.261 0.000 2.050 77 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 77 Q C 2.143 178.199 176.000 0.093 0.000 0.980 77 Q CA 1.773 57.642 55.803 0.110 0.000 0.840 77 Q CB -0.550 28.348 28.738 0.267 0.000 0.898 77 Q HN 0.376 nan 8.270 nan 0.000 0.424 78 L N -0.611 120.666 121.223 0.091 0.000 2.046 78 L HA -0.090 4.251 4.340 0.002 0.000 0.208 78 L C 2.121 179.037 176.870 0.076 0.000 1.077 78 L CA 1.516 56.430 54.840 0.124 0.000 0.747 78 L CB -0.775 41.421 42.059 0.228 0.000 0.896 78 L HN 0.166 nan 8.230 nan 0.000 0.432 79 V N -0.133 119.794 119.914 0.022 0.000 2.287 79 V HA -0.365 3.756 4.120 0.002 0.000 0.248 79 V C 2.615 178.735 176.094 0.042 0.000 1.053 79 V CA 2.144 64.457 62.300 0.022 0.000 1.027 79 V CB -0.781 31.029 31.823 -0.022 0.000 0.646 79 V HN 0.692 nan 8.190 nan 0.000 0.447 80 Q N 0.025 119.846 119.800 0.034 0.000 2.084 80 Q HA -0.273 4.068 4.340 0.002 0.000 0.202 80 Q C 2.187 178.246 176.000 0.098 0.000 0.978 80 Q CA 2.163 58.020 55.803 0.089 0.000 0.844 80 Q CB -0.151 28.682 28.738 0.158 0.000 0.898 80 Q HN 0.733 nan 8.270 nan 0.000 0.426 81 E N -0.637 119.622 120.200 0.097 0.000 2.153 81 E HA -0.166 4.185 4.350 0.002 0.000 0.194 81 E C 1.672 178.317 176.600 0.075 0.000 0.988 81 E CA 1.098 57.551 56.400 0.089 0.000 0.811 81 E CB 0.019 29.773 29.700 0.090 0.000 0.746 81 E HN 0.402 nan 8.360 nan 0.000 0.466 82 C N 0.481 119.824 119.300 0.071 0.000 2.613 82 C HA 0.235 4.696 4.460 0.002 0.000 0.273 82 C C 1.490 176.513 174.990 0.055 0.000 1.304 82 C CA 0.316 59.370 59.018 0.060 0.000 1.702 82 C CB -1.189 26.587 27.740 0.061 0.000 1.792 82 C HN 0.658 nan 8.230 nan 0.000 0.588 83 G N 1.029 109.871 108.800 0.071 0.000 2.221 83 G HA2 -0.247 3.714 3.960 0.002 0.000 0.265 83 G HA3 -0.247 3.714 3.960 0.002 0.000 0.265 83 G C -0.269 174.683 174.900 0.086 0.000 1.041 83 G CA 0.096 45.246 45.100 0.083 0.000 0.807 83 G HN 0.548 nan 8.290 nan 0.000 0.502 84 L N 0.264 121.542 121.223 0.091 0.000 2.333 84 L HA 0.745 5.086 4.340 0.002 0.000 0.269 84 L C 1.108 178.061 176.870 0.138 0.000 1.010 84 L CA -0.613 54.295 54.840 0.114 0.000 0.818 84 L CB 2.083 44.202 42.059 0.100 0.000 1.306 84 L HN 0.320 nan 8.230 nan 0.000 0.430 85 T N -0.436 114.233 114.554 0.192 0.000 2.862 85 T HA 0.679 5.030 4.350 0.002 0.000 0.276 85 T C -0.661 174.126 174.700 0.146 0.000 0.974 85 T CA -0.690 61.517 62.100 0.177 0.000 0.966 85 T CB 1.796 70.805 68.868 0.236 0.000 1.072 85 T HN 0.316 nan 8.240 nan 0.000 0.538 86 L N 0.128 121.399 121.223 0.081 0.000 2.408 86 L HA 0.455 4.796 4.340 0.002 0.000 0.268 86 L C -1.095 175.751 176.870 -0.040 0.000 0.986 86 L CA -0.522 54.336 54.840 0.030 0.000 0.820 86 L CB 2.278 44.343 42.059 0.011 0.000 1.303 86 L HN 0.769 nan 8.230 nan 0.000 0.411 87 Q N 3.901 123.648 119.800 -0.087 0.000 2.372 87 Q HA 0.710 5.051 4.340 0.002 0.000 0.259 87 Q C -0.773 175.155 176.000 -0.121 0.000 0.993 87 Q CA -0.631 55.081 55.803 -0.152 0.000 0.854 87 Q CB 1.751 30.354 28.738 -0.225 0.000 1.231 87 Q HN 0.775 nan 8.270 nan 0.000 0.462 88 A N 4.468 127.199 122.820 -0.148 0.000 2.260 88 A HA 0.491 4.812 4.320 0.002 0.000 0.308 88 A C -0.244 177.161 177.584 -0.298 0.000 1.254 88 A CA -0.544 51.373 52.037 -0.201 0.000 0.874 88 A CB 0.218 19.097 19.000 -0.202 0.000 1.153 88 A HN 0.766 nan 8.150 nan 0.000 0.527 89 I N 3.547 123.941 120.570 -0.293 0.000 2.342 89 I HA 0.155 4.326 4.170 0.002 0.000 0.291 89 I C 0.010 175.878 176.117 -0.415 0.000 1.010 89 I CA -0.328 60.784 61.300 -0.314 0.000 1.308 89 I CB 1.234 39.064 38.000 -0.283 0.000 1.400 89 I HN 0.504 nan 8.210 nan 0.000 0.488 90 M N 5.280 124.633 119.600 -0.412 0.000 2.557 90 M HA 0.143 4.624 4.480 0.002 0.000 0.328 90 M C -0.059 175.776 176.300 -0.774 0.000 1.423 90 M CA 0.174 55.131 55.300 -0.572 0.000 1.418 90 M CB -0.250 32.115 32.600 -0.393 0.000 1.381 90 M HN 0.408 nan 8.290 nan 0.000 0.467 91 S N 3.466 118.753 115.700 -0.688 0.000 2.681 91 S HA 0.283 4.754 4.470 0.002 0.000 0.313 91 S C 0.317 174.702 174.600 -0.358 0.000 1.137 91 S CA -0.385 57.514 58.200 -0.502 0.000 1.045 91 S CB -0.512 62.139 63.200 -0.915 0.000 1.208 91 S HN 0.385 nan 8.310 nan 0.000 0.523 92 F N 3.507 123.524 119.950 0.112 0.000 2.777 92 F HA 0.196 4.724 4.527 0.002 0.000 0.291 92 F C 1.451 177.590 175.800 0.564 0.000 1.187 92 F CA -0.542 57.553 58.000 0.158 0.000 1.406 92 F CB -0.327 38.432 39.000 -0.401 0.000 0.982 92 F HN 0.566 nan 8.300 nan 0.000 0.509 93 H N -1.554 117.864 119.070 0.580 0.000 2.908 93 H HA 0.426 4.984 4.556 0.003 0.000 0.350 93 H C -0.948 174.682 175.328 0.503 0.000 1.217 93 H CA -1.197 55.194 56.048 0.571 0.000 1.168 93 H CB 1.019 31.039 29.762 0.430 0.000 1.891 93 H HN 0.162 nan 8.280 nan 0.000 0.566 94 Q N 0.718 120.746 119.800 0.379 0.000 2.235 94 Q HA 0.408 4.749 4.340 0.002 0.000 0.250 94 Q C -1.068 174.976 176.000 0.074 0.000 0.909 94 Q CA -0.681 55.187 55.803 0.108 0.000 0.910 94 Q CB 1.385 30.168 28.738 0.075 0.000 1.223 94 Q HN 0.605 nan 8.270 nan 0.000 0.432 95 C N 2.779 121.909 119.300 -0.284 0.000 2.355 95 C HA 0.861 5.322 4.460 0.002 0.000 0.332 95 C C 1.037 175.930 174.990 -0.161 0.000 1.255 95 C CA 0.967 59.836 59.018 -0.247 0.000 1.792 95 C CB 0.068 27.365 27.740 -0.738 0.000 2.300 95 C HN 1.073 nan 8.230 nan 0.000 0.515 96 G N 3.472 112.244 108.800 -0.047 0.000 3.345 96 G HA2 -0.023 3.938 3.960 0.002 0.000 0.199 96 G HA3 -0.023 3.938 3.960 0.002 0.000 0.199 96 G C 0.890 175.784 174.900 -0.010 0.000 1.057 96 G CA 0.326 45.399 45.100 -0.045 0.000 0.865 96 G HN 1.337 nan 8.290 nan 0.000 0.449 97 G N 0.384 109.188 108.800 0.007 0.000 3.126 97 G HA2 0.367 4.328 3.960 0.002 0.000 0.224 97 G HA3 0.367 4.328 3.960 0.002 0.000 0.224 97 G C 0.265 175.183 174.900 0.029 0.000 1.142 97 G CA 0.189 45.295 45.100 0.011 0.000 0.759 97 G HN 0.365 nan 8.290 nan 0.000 0.550 98 N N -0.158 118.571 118.700 0.049 0.000 2.432 98 N HA 0.258 4.999 4.740 0.002 0.000 0.292 98 N C -0.335 175.224 175.510 0.082 0.000 1.193 98 N CA -0.583 52.507 53.050 0.067 0.000 0.878 98 N CB 2.335 40.861 38.487 0.064 0.000 1.252 98 N HN -0.135 nan 8.380 nan 0.000 0.520 99 V N 0.961 120.939 119.914 0.106 0.000 2.584 99 V HA 0.169 4.290 4.120 0.002 0.000 0.303 99 V C 1.384 177.511 176.094 0.054 0.000 1.035 99 V CA 1.981 64.329 62.300 0.081 0.000 1.172 99 V CB -0.422 31.452 31.823 0.086 0.000 0.896 99 V HN 0.999 nan 8.190 nan 0.000 0.486 100 G N 4.746 113.567 108.800 0.035 0.000 2.253 100 G HA2 -0.222 3.739 3.960 0.002 0.000 0.251 100 G HA3 -0.222 3.739 3.960 0.002 0.000 0.251 100 G C -0.026 174.899 174.900 0.042 0.000 0.998 100 G CA 0.212 45.329 45.100 0.029 0.000 0.621 100 G HN 0.827 nan 8.290 nan 0.000 0.524 101 D N 1.119 121.550 120.400 0.051 0.000 2.356 101 D HA 0.326 4.967 4.640 0.002 0.000 0.272 101 D C 1.858 178.168 176.300 0.018 0.000 1.337 101 D CA 0.429 54.457 54.000 0.046 0.000 0.970 101 D CB -0.012 40.813 40.800 0.042 0.000 1.092 101 D HN 0.661 nan 8.370 nan 0.000 0.516 102 I N -0.275 120.306 120.570 0.018 0.000 3.875 102 I HA 0.111 4.282 4.170 0.002 0.000 0.329 102 I C 0.049 176.159 176.117 -0.013 0.000 1.295 102 I CA -0.350 60.953 61.300 0.005 0.000 1.129 102 I CB 0.097 38.106 38.000 0.015 0.000 1.008 102 I HN -0.016 nan 8.210 nan 0.000 0.413 103 V N -1.628 118.266 119.914 -0.034 0.000 2.925 103 V HA 0.582 4.703 4.120 0.002 0.000 0.311 103 V C -1.156 174.860 176.094 -0.130 0.000 1.104 103 V CA -0.767 61.489 62.300 -0.073 0.000 0.954 103 V CB 1.786 33.565 31.823 -0.074 0.000 1.022 103 V HN 0.144 nan 8.190 nan 0.000 0.427 104 N N 3.513 122.129 118.700 -0.139 0.000 2.437 104 N HA 0.632 5.373 4.740 0.002 0.000 0.259 104 N C -1.008 174.358 175.510 -0.240 0.000 0.983 104 N CA -0.083 52.866 53.050 -0.168 0.000 0.937 104 N CB 1.849 40.269 38.487 -0.112 0.000 1.122 104 N HN 0.782 nan 8.380 nan 0.000 0.499 105 I N 3.858 124.212 120.570 -0.360 0.000 2.521 105 I HA 0.257 4.429 4.170 0.002 0.000 0.277 105 I C -2.250 173.658 176.117 -0.349 0.000 1.054 105 I CA -1.706 59.327 61.300 -0.445 0.000 1.117 105 I CB 2.275 39.737 38.000 -0.896 0.000 1.217 105 I HN 0.140 nan 8.210 nan 0.000 0.469 106 P HA 0.301 nan 4.420 nan 0.000 0.277 106 P C 0.002 177.195 177.300 -0.178 0.000 1.271 106 P CA -0.366 62.638 63.100 -0.160 0.000 0.795 106 P CB 1.257 32.875 31.700 -0.136 0.000 1.101 107 I N -3.345 117.120 120.570 -0.176 0.000 3.079 107 I HA 0.344 4.515 4.170 0.002 0.000 0.295 107 I C -2.358 173.423 176.117 -0.561 0.000 1.094 107 I CA -2.759 58.310 61.300 -0.384 0.000 1.295 107 I CB -1.033 36.768 38.000 -0.333 0.000 1.443 107 I HN 0.073 nan 8.210 nan 0.000 0.607 108 P HA -0.083 nan 4.420 nan 0.000 0.261 108 P C -0.097 176.869 177.300 -0.556 0.000 1.173 108 P CA 0.404 63.036 63.100 -0.780 0.000 0.760 108 P CB 0.474 31.426 31.700 -1.247 0.000 0.783 109 Q N 4.865 124.520 119.800 -0.242 0.000 2.124 109 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 109 Q C 1.575 177.566 176.000 -0.015 0.000 0.977 109 Q CA 1.865 57.613 55.803 -0.092 0.000 0.850 109 Q CB -0.620 28.121 28.738 0.004 0.000 0.901 109 Q HN 0.684 nan 8.270 nan 0.000 0.429 110 W N -1.103 120.191 121.300 -0.010 0.000 2.392 110 W HA -0.039 4.620 4.660 -0.000 0.000 0.279 110 W C 1.127 177.712 176.519 0.110 0.000 1.225 110 W CA 0.870 58.257 57.345 0.070 0.000 1.233 110 W CB -0.729 28.783 29.460 0.086 0.000 1.122 110 W HN 0.002 nan 8.180 nan 0.000 0.561 111 V N 2.214 121.780 119.914 -0.579 0.000 2.407 111 V HA -0.252 3.869 4.120 0.002 0.000 0.245 111 V C 2.717 178.761 176.094 -0.083 0.000 1.041 111 V CA 1.439 63.453 62.300 -0.476 0.000 1.040 111 V CB -0.839 30.477 31.823 -0.844 0.000 0.671 111 V HN 0.090 nan 8.190 nan 0.000 0.455 112 L N -0.061 121.122 121.223 -0.066 0.000 2.131 112 L HA -0.186 4.155 4.340 0.002 0.000 0.210 112 L C 2.337 179.300 176.870 0.155 0.000 1.092 112 L CA 1.392 56.309 54.840 0.127 0.000 0.759 112 L CB -0.731 41.359 42.059 0.052 0.000 0.903 112 L HN 0.360 nan 8.230 nan 0.000 0.435 113 D N 0.356 120.831 120.400 0.126 0.000 2.117 113 D HA -0.153 4.488 4.640 0.002 0.000 0.197 113 D C 2.281 178.669 176.300 0.147 0.000 0.987 113 D CA 1.293 55.383 54.000 0.149 0.000 0.829 113 D CB -0.034 40.875 40.800 0.181 0.000 0.961 113 D HN 0.347 nan 8.370 nan 0.000 0.460 114 I N 0.965 121.619 120.570 0.140 0.000 2.315 114 I HA -0.145 4.026 4.170 0.002 0.000 0.248 114 I C 2.498 178.653 176.117 0.064 0.000 1.117 114 I CA 1.171 62.516 61.300 0.074 0.000 1.404 114 I CB -0.411 37.625 38.000 0.060 0.000 1.071 114 I HN 0.000 nan 8.210 nan 0.000 0.419 115 G N 0.301 109.161 108.800 0.100 0.000 2.470 115 G HA2 -0.200 3.761 3.960 0.002 0.000 0.220 115 G HA3 -0.200 3.761 3.960 0.002 0.000 0.220 115 G C 1.469 176.584 174.900 0.359 0.000 1.121 115 G CA 0.408 45.580 45.100 0.120 0.000 0.766 115 G HN 0.438 nan 8.290 nan 0.000 0.553 116 E N 0.380 120.753 120.200 0.290 0.000 2.152 116 E HA -0.038 4.313 4.350 0.002 0.000 0.192 116 E C 2.563 179.326 176.600 0.271 0.000 0.983 116 E CA 1.035 57.625 56.400 0.316 0.000 0.818 116 E CB 0.048 29.866 29.700 0.197 0.000 0.758 116 E HN 0.384 nan 8.360 nan 0.000 0.467 117 S N 0.215 115.995 115.700 0.132 0.000 2.478 117 S HA -0.003 4.468 4.470 0.002 0.000 0.222 117 S C 0.650 175.220 174.600 -0.050 0.000 1.008 117 S CA 0.038 58.250 58.200 0.020 0.000 0.928 117 S CB 0.063 63.270 63.200 0.012 0.000 0.781 117 S HN 0.188 nan 8.310 nan 0.000 0.518 118 N N 0.259 118.966 118.700 0.012 0.000 2.690 118 N HA 0.221 4.962 4.740 0.002 0.000 0.255 118 N C 0.069 175.644 175.510 0.108 0.000 1.195 118 N CA -0.165 52.879 53.050 -0.010 0.000 0.790 118 N CB 0.399 38.863 38.487 -0.039 0.000 1.216 118 N HN 0.254 nan 8.380 nan 0.000 0.528 119 H N 0.401 119.525 119.070 0.089 0.000 2.518 119 H HA -0.067 4.490 4.556 0.002 0.000 0.289 119 H C 0.307 175.741 175.328 0.178 0.000 1.051 119 H CA 0.485 56.649 56.048 0.193 0.000 1.280 119 H CB 0.493 30.372 29.762 0.195 0.000 1.380 119 H HN 0.549 nan 8.280 nan 0.000 0.566 120 D N 1.306 121.837 120.400 0.219 0.000 2.352 120 D HA -0.031 4.610 4.640 0.002 0.000 0.232 120 D C 1.718 178.156 176.300 0.229 0.000 1.055 120 D CA 0.377 54.511 54.000 0.224 0.000 0.891 120 D CB 0.158 41.025 40.800 0.111 0.000 0.897 120 D HN 0.662 nan 8.370 nan 0.000 0.529 121 I N -3.293 117.254 120.570 -0.039 0.000 3.684 121 I HA 0.112 4.283 4.170 0.002 0.000 0.304 121 I C -0.216 175.707 176.117 -0.324 0.000 1.278 121 I CA 0.101 61.276 61.300 -0.209 0.000 1.272 121 I CB -0.122 37.682 38.000 -0.326 0.000 1.029 121 I HN -0.336 nan 8.210 nan 0.000 0.458 122 F N 0.283 120.316 119.950 0.138 0.000 2.492 122 F HA 0.500 5.028 4.527 0.001 0.000 0.327 122 F C 0.001 175.902 175.800 0.168 0.000 1.079 122 F CA -1.272 56.795 58.000 0.111 0.000 0.967 122 F CB 0.383 39.468 39.000 0.143 0.000 1.169 122 F HN -0.226 nan 8.300 nan 0.000 0.472 123 Y N 1.023 121.587 120.300 0.440 0.000 2.717 123 Y HA 0.226 4.777 4.550 0.002 0.000 0.330 123 Y C 0.698 176.804 175.900 0.344 0.000 1.217 123 Y CA 0.206 58.529 58.100 0.372 0.000 1.506 123 Y CB 0.013 38.683 38.460 0.350 0.000 1.268 123 Y HN 0.435 nan 8.280 nan 0.000 0.561 124 T N 4.965 119.836 114.554 0.529 0.000 2.861 124 T HA 0.298 4.650 4.350 0.002 0.000 0.287 124 T C -0.313 174.629 174.700 0.403 0.000 1.003 124 T CA -1.230 61.111 62.100 0.401 0.000 0.977 124 T CB 1.036 70.119 68.868 0.358 0.000 0.996 124 T HN 0.612 nan 8.240 nan 0.000 0.448 125 N N 1.614 120.462 118.700 0.246 0.000 2.448 125 N HA 0.263 5.004 4.740 0.002 0.000 0.274 125 N C 1.047 176.364 175.510 -0.323 0.000 1.239 125 N CA -0.970 52.124 53.050 0.074 0.000 0.982 125 N CB 0.832 39.343 38.487 0.040 0.000 1.199 125 N HN 0.537 nan 8.380 nan 0.000 0.576 126 R N -0.272 119.669 120.500 -0.931 0.000 2.105 126 R HA -0.047 4.294 4.340 0.002 0.000 0.239 126 R C 1.354 177.391 176.300 -0.438 0.000 1.135 126 R CA 1.554 56.957 56.100 -1.161 0.000 0.967 126 R CB -0.242 29.431 30.300 -1.045 0.000 0.861 126 R HN 0.651 nan 8.270 nan 0.000 0.442 127 S N -1.054 114.488 115.700 -0.265 0.000 2.507 127 S HA 0.044 4.515 4.470 0.002 0.000 0.235 127 S C 1.126 175.698 174.600 -0.046 0.000 0.988 127 S CA 0.918 59.047 58.200 -0.118 0.000 0.944 127 S CB 0.501 63.663 63.200 -0.065 0.000 0.762 127 S HN 0.730 nan 8.310 nan 0.000 0.526 128 G N 1.049 109.834 108.800 -0.025 0.000 2.159 128 G HA2 -0.220 3.741 3.960 0.002 0.000 0.227 128 G HA3 -0.220 3.741 3.960 0.002 0.000 0.227 128 G C 0.094 175.047 174.900 0.088 0.000 0.986 128 G CA 0.075 45.207 45.100 0.054 0.000 0.651 128 G HN 0.447 nan 8.290 nan 0.000 0.523 129 T N 2.655 117.262 114.554 0.087 0.000 2.870 129 T HA 0.486 4.837 4.350 0.002 0.000 0.300 129 T C 0.536 175.315 174.700 0.131 0.000 0.989 129 T CA -0.131 62.026 62.100 0.095 0.000 1.139 129 T CB 0.897 69.830 68.868 0.108 0.000 0.920 129 T HN 0.264 nan 8.240 nan 0.000 0.537 130 R N 3.568 124.124 120.500 0.092 0.000 2.254 130 R HA 0.295 4.636 4.340 0.002 0.000 0.318 130 R C -0.024 176.283 176.300 0.011 0.000 1.031 130 R CA -0.661 55.511 56.100 0.121 0.000 0.905 130 R CB 0.332 30.696 30.300 0.106 0.000 1.050 130 R HN 0.485 nan 8.270 nan 0.000 0.456 131 N N 2.518 121.282 118.700 0.108 0.000 2.426 131 N HA 0.079 4.820 4.740 0.002 0.000 0.257 131 N C -0.154 175.311 175.510 -0.074 0.000 1.002 131 N CA -0.167 52.913 53.050 0.050 0.000 0.942 131 N CB 0.891 39.494 38.487 0.193 0.000 1.112 131 N HN 0.382 nan 8.380 nan 0.000 0.499 132 K N 2.069 122.266 120.400 -0.337 0.000 2.437 132 K HA 0.014 4.335 4.320 0.002 0.000 0.198 132 K C 0.892 177.473 176.600 -0.031 0.000 1.024 132 K CA 0.104 56.058 56.287 -0.555 0.000 1.148 132 K CB 0.367 32.413 32.500 -0.757 0.000 0.860 132 K HN 0.665 nan 8.250 nan 0.000 0.515 133 E N -0.100 120.174 120.200 0.123 0.000 2.435 133 E HA -0.100 4.251 4.350 0.002 0.000 0.195 133 E C -0.171 176.698 176.600 0.449 0.000 1.029 133 E CA 0.409 56.949 56.400 0.234 0.000 0.865 133 E CB 0.036 29.857 29.700 0.202 0.000 0.833 133 E HN 0.215 nan 8.360 nan 0.000 0.510 134 Y N -0.094 120.398 120.300 0.321 0.000 2.565 134 Y HA 0.296 4.847 4.550 0.001 0.000 0.330 134 Y C -1.682 174.379 175.900 0.268 0.000 1.150 134 Y CA -1.153 57.151 58.100 0.341 0.000 1.055 134 Y CB 1.230 39.892 38.460 0.336 0.000 1.337 134 Y HN -0.122 nan 8.280 nan 0.000 0.457 135 L N 4.317 125.290 121.223 -0.416 0.000 2.360 135 L HA 0.258 4.599 4.340 0.002 0.000 0.276 135 L C 0.764 177.351 176.870 -0.472 0.000 1.121 135 L CA -0.281 54.354 54.840 -0.342 0.000 0.845 135 L CB 1.045 42.888 42.059 -0.360 0.000 1.143 135 L HN 0.763 nan 8.230 nan 0.000 0.452 136 T N 1.685 115.925 114.554 -0.522 0.000 2.939 136 T HA -0.051 4.300 4.350 0.002 0.000 0.319 136 T C 1.180 175.669 174.700 -0.352 0.000 1.082 136 T CA 0.042 61.637 62.100 -0.842 0.000 1.133 136 T CB 0.941 69.569 68.868 -0.399 0.000 1.019 136 T HN 0.478 nan 8.240 nan 0.000 0.548 137 V N 4.886 124.655 119.914 -0.240 0.000 2.688 137 V HA 0.014 4.135 4.120 0.002 0.000 0.256 137 V C 2.272 178.365 176.094 -0.001 0.000 1.084 137 V CA 2.640 64.873 62.300 -0.112 0.000 1.103 137 V CB -1.234 30.468 31.823 -0.202 0.000 0.688 137 V HN 1.076 nan 8.190 nan 0.000 0.480 138 G N 0.093 108.914 108.800 0.034 0.000 2.462 138 G HA2 -0.198 3.763 3.960 0.002 0.000 0.220 138 G HA3 -0.198 3.763 3.960 0.002 0.000 0.220 138 G C 1.339 176.167 174.900 -0.119 0.000 1.121 138 G CA 1.443 46.602 45.100 0.097 0.000 0.758 138 G HN 1.082 nan 8.290 nan 0.000 0.559 139 V N -2.486 117.300 119.914 -0.212 0.000 3.342 139 V HA 0.262 4.383 4.120 0.002 0.000 0.322 139 V C 1.349 177.371 176.094 -0.120 0.000 1.370 139 V CA 0.317 62.431 62.300 -0.310 0.000 1.170 139 V CB 0.335 31.987 31.823 -0.285 0.000 1.101 139 V HN -0.060 nan 8.190 nan 0.000 0.442 140 D N 2.974 123.339 120.400 -0.058 0.000 2.133 140 D HA -0.172 4.469 4.640 0.002 0.000 0.195 140 D C 1.220 177.488 176.300 -0.054 0.000 0.997 140 D CA 2.245 56.233 54.000 -0.020 0.000 0.840 140 D CB -0.184 40.669 40.800 0.088 0.000 0.947 140 D HN 0.711 nan 8.370 nan 0.000 0.452 141 N N 0.004 118.677 118.700 -0.044 0.000 2.338 141 N HA 0.072 4.813 4.740 0.002 0.000 0.251 141 N C -0.791 174.687 175.510 -0.053 0.000 1.199 141 N CA -0.159 52.870 53.050 -0.036 0.000 0.879 141 N CB 0.974 39.457 38.487 -0.006 0.000 1.159 141 N HN -0.077 nan 8.380 nan 0.000 0.514 142 E N 1.856 121.992 120.200 -0.106 0.000 2.109 142 E HA 0.150 4.501 4.350 0.002 0.000 0.278 142 E C -2.241 174.282 176.600 -0.128 0.000 0.954 142 E CA -2.007 54.298 56.400 -0.158 0.000 0.779 142 E CB 1.467 30.946 29.700 -0.368 0.000 1.093 142 E HN 0.138 nan 8.360 nan 0.000 0.401 143 P HA 0.100 nan 4.420 nan 0.000 0.226 143 P C 0.613 177.837 177.300 -0.128 0.000 1.783 143 P CA 0.177 63.244 63.100 -0.055 0.000 0.980 143 P CB -0.681 31.006 31.700 -0.021 0.000 1.967 144 I N -4.732 115.649 120.570 -0.315 0.000 4.018 144 I HA 0.321 4.493 4.170 0.002 0.000 0.337 144 I C -0.330 175.393 176.117 -0.656 0.000 1.327 144 I CA -0.384 60.620 61.300 -0.493 0.000 1.100 144 I CB -0.221 37.405 38.000 -0.624 0.000 1.025 144 I HN -0.255 nan 8.210 nan 0.000 0.396 145 F N 3.670 123.594 119.950 -0.043 0.000 2.344 145 F HA 0.456 4.983 4.527 0.001 0.000 0.344 145 F C 0.381 176.247 175.800 0.110 0.000 1.140 145 F CA -0.819 57.201 58.000 0.033 0.000 1.256 145 F CB -0.627 38.466 39.000 0.155 0.000 1.573 145 F HN 0.141 nan 8.300 nan 0.000 0.547 146 H N 0.981 120.159 119.070 0.180 0.000 2.692 146 H HA -0.199 4.358 4.556 0.002 0.000 0.316 146 H C 1.535 176.903 175.328 0.066 0.000 1.176 146 H CA 0.806 56.910 56.048 0.093 0.000 1.142 146 H CB -1.183 28.612 29.762 0.056 0.000 1.475 146 H HN 0.938 nan 8.280 nan 0.000 0.423 147 G N -0.630 108.237 108.800 0.111 0.000 2.268 147 G HA2 -0.310 3.651 3.960 0.002 0.000 0.240 147 G HA3 -0.310 3.651 3.960 0.002 0.000 0.240 147 G C 0.516 175.467 174.900 0.085 0.000 1.010 147 G CA 0.377 45.523 45.100 0.078 0.000 0.618 147 G HN 0.558 nan 8.290 nan 0.000 0.516 148 R N 1.095 121.686 120.500 0.151 0.000 2.598 148 R HA 0.605 4.946 4.340 0.002 0.000 0.279 148 R C 0.774 177.188 176.300 0.191 0.000 0.984 148 R CA 0.158 56.347 56.100 0.149 0.000 0.999 148 R CB 1.047 31.453 30.300 0.176 0.000 1.114 148 R HN 0.373 nan 8.270 nan 0.000 0.493 149 T N -1.843 112.767 114.554 0.094 0.000 2.881 149 T HA 0.330 4.681 4.350 0.002 0.000 0.278 149 T C 1.294 175.970 174.700 -0.041 0.000 0.982 149 T CA -0.368 61.778 62.100 0.076 0.000 0.989 149 T CB 1.600 70.453 68.868 -0.024 0.000 1.058 149 T HN 0.590 nan 8.240 nan 0.000 0.529 150 A N 0.656 123.382 122.820 -0.157 0.000 1.902 150 A HA 0.047 4.368 4.320 0.002 0.000 0.217 150 A C 2.302 179.216 177.584 -1.117 0.000 1.181 150 A CA 1.219 52.811 52.037 -0.741 0.000 0.623 150 A CB -1.083 17.541 19.000 -0.628 0.000 0.818 150 A HN 0.875 nan 8.150 nan 0.000 0.443 151 I N -0.425 119.796 120.570 -0.582 0.000 2.286 151 I HA -0.253 3.918 4.170 0.002 0.000 0.248 151 I C 2.397 178.318 176.117 -0.326 0.000 1.115 151 I CA 1.498 62.556 61.300 -0.403 0.000 1.392 151 I CB -0.420 37.499 38.000 -0.135 0.000 1.065 151 I HN 0.459 nan 8.210 nan 0.000 0.418 152 E N 0.826 120.883 120.200 -0.239 0.000 2.150 152 E HA -0.173 4.178 4.350 0.002 0.000 0.193 152 E C 2.274 178.799 176.600 -0.125 0.000 0.985 152 E CA 1.042 57.373 56.400 -0.115 0.000 0.814 152 E CB 0.002 29.680 29.700 -0.037 0.000 0.752 152 E HN 0.507 nan 8.360 nan 0.000 0.466 153 I N 0.489 120.884 120.570 -0.292 0.000 2.179 153 I HA -0.284 3.887 4.170 0.002 0.000 0.242 153 I C 1.991 177.955 176.117 -0.256 0.000 1.088 153 I CA 1.085 62.250 61.300 -0.225 0.000 1.357 153 I CB -0.281 37.458 38.000 -0.435 0.000 1.051 153 I HN 0.119 nan 8.210 nan 0.000 0.409 154 Y N 0.124 120.076 120.300 -0.580 0.000 2.181 154 Y HA -0.209 4.341 4.550 0.001 0.000 0.288 154 Y C 3.000 178.802 175.900 -0.164 0.000 1.146 154 Y CA 1.077 58.674 58.100 -0.837 0.000 1.164 154 Y CB -1.390 36.405 38.460 -1.107 0.000 0.982 154 Y HN 0.111 nan 8.280 nan 0.000 0.515 155 S N -0.112 115.605 115.700 0.028 0.000 2.348 155 S HA -0.177 4.294 4.470 0.002 0.000 0.221 155 S C 1.748 176.420 174.600 0.119 0.000 1.033 155 S CA 1.663 59.906 58.200 0.071 0.000 1.010 155 S CB -0.382 62.831 63.200 0.021 0.000 0.891 155 S HN 0.417 nan 8.310 nan 0.000 0.442 156 D N -0.336 120.156 120.400 0.152 0.000 2.144 156 D HA -0.098 4.543 4.640 0.002 0.000 0.199 156 D C 1.584 178.039 176.300 0.258 0.000 0.984 156 D CA 1.097 55.229 54.000 0.220 0.000 0.834 156 D CB -0.510 40.477 40.800 0.312 0.000 0.955 156 D HN 0.585 nan 8.370 nan 0.000 0.465 157 Y N 0.999 121.433 120.300 0.224 0.000 2.114 157 Y HA -0.190 4.360 4.550 0.001 0.000 0.284 157 Y C 2.447 178.471 175.900 0.207 0.000 1.143 157 Y CA 1.596 59.841 58.100 0.243 0.000 1.135 157 Y CB -0.198 38.569 38.460 0.512 0.000 0.980 157 Y HN -0.137 nan 8.280 nan 0.000 0.499 158 M N -0.180 119.654 119.600 0.391 0.000 2.159 158 M HA -0.232 4.249 4.480 0.002 0.000 0.263 158 M C 2.063 178.260 176.300 -0.172 0.000 1.063 158 M CA 1.807 57.214 55.300 0.178 0.000 1.110 158 M CB -0.293 32.455 32.600 0.246 0.000 1.374 158 M HN 0.156 nan 8.290 nan 0.000 0.411 159 K N -0.395 119.921 120.400 -0.139 0.000 2.057 159 K HA -0.120 4.201 4.320 0.002 0.000 0.207 159 K C 2.257 178.735 176.600 -0.202 0.000 1.049 159 K CA 1.611 57.772 56.287 -0.210 0.000 0.931 159 K CB -0.322 32.123 32.500 -0.092 0.000 0.714 159 K HN 0.166 nan 8.250 nan 0.000 0.440 160 S N 0.475 116.078 115.700 -0.161 0.000 2.382 160 S HA -0.158 4.314 4.470 0.002 0.000 0.228 160 S C 1.741 176.067 174.600 -0.457 0.000 1.027 160 S CA 0.922 59.005 58.200 -0.194 0.000 0.991 160 S CB -0.284 62.722 63.200 -0.323 0.000 0.823 160 S HN 0.332 nan 8.310 nan 0.000 0.469 161 F N 3.007 122.526 119.950 -0.718 0.000 2.102 161 F HA 0.003 4.530 4.527 0.001 0.000 0.298 161 F C 2.551 177.987 175.800 -0.607 0.000 1.105 161 F CA 1.842 59.179 58.000 -1.104 0.000 1.239 161 F CB -0.473 38.108 39.000 -0.699 0.000 0.991 161 F HN 0.098 nan 8.300 nan 0.000 0.474 162 R N 1.018 121.343 120.500 -0.293 0.000 2.091 162 R HA -0.191 4.150 4.340 0.002 0.000 0.238 162 R C 1.966 178.091 176.300 -0.291 0.000 1.136 162 R CA 2.332 58.277 56.100 -0.259 0.000 0.959 162 R CB -0.611 29.406 30.300 -0.472 0.000 0.856 162 R HN 0.482 nan 8.270 nan 0.000 0.437 163 E N -0.309 119.711 120.200 -0.301 0.000 2.076 163 E HA -0.054 4.297 4.350 0.002 0.000 0.190 163 E C 1.766 178.204 176.600 -0.269 0.000 0.979 163 E CA 0.633 56.898 56.400 -0.225 0.000 0.807 163 E CB -0.101 29.509 29.700 -0.150 0.000 0.761 163 E HN 0.402 nan 8.360 nan 0.000 0.454 164 N N 0.190 118.642 118.700 -0.414 0.000 2.457 164 N HA -0.025 4.716 4.740 0.002 0.000 0.180 164 N C 0.908 176.169 175.510 -0.416 0.000 1.050 164 N CA 0.763 53.572 53.050 -0.402 0.000 0.906 164 N CB 0.268 38.425 38.487 -0.550 0.000 0.968 164 N HN 0.164 nan 8.380 nan 0.000 0.445 165 M N 0.127 119.398 119.600 -0.547 0.000 2.484 165 M HA 0.142 4.623 4.480 0.002 0.000 0.307 165 M C 1.633 177.797 176.300 -0.227 0.000 1.149 165 M CA 0.028 55.100 55.300 -0.379 0.000 0.972 165 M CB -0.460 31.679 32.600 -0.769 0.000 1.400 165 M HN -0.027 nan 8.290 nan 0.000 0.508 166 S N 1.587 117.150 115.700 -0.227 0.000 2.380 166 S HA -0.217 4.255 4.470 0.002 0.000 0.229 166 S C 1.426 175.944 174.600 -0.136 0.000 1.043 166 S CA 2.015 60.126 58.200 -0.148 0.000 1.038 166 S CB -0.581 62.538 63.200 -0.135 0.000 0.872 166 S HN 0.567 nan 8.310 nan 0.000 0.456 167 D N 1.290 121.553 120.400 -0.229 0.000 2.117 167 D HA -0.126 4.515 4.640 0.002 0.000 0.198 167 D C 1.613 177.770 176.300 -0.238 0.000 0.982 167 D CA 0.923 54.755 54.000 -0.280 0.000 0.828 167 D CB -0.950 39.595 40.800 -0.424 0.000 0.967 167 D HN 0.485 nan 8.370 nan 0.000 0.464 168 F N 0.802 120.710 119.950 -0.071 0.000 2.186 168 F HA 0.068 4.596 4.527 0.001 0.000 0.299 168 F C 2.587 178.370 175.800 -0.028 0.000 1.090 168 F CA 0.480 58.453 58.000 -0.045 0.000 1.307 168 F CB -0.698 38.265 39.000 -0.063 0.000 1.019 168 F HN -0.081 nan 8.300 nan 0.000 0.489 169 L N -0.326 120.974 121.223 0.127 0.000 2.017 169 L HA -0.200 4.141 4.340 0.002 0.000 0.208 169 L C 2.533 179.440 176.870 0.062 0.000 1.073 169 L CA 1.581 56.477 54.840 0.093 0.000 0.745 169 L CB -0.595 41.512 42.059 0.081 0.000 0.894 169 L HN 0.059 nan 8.230 nan 0.000 0.432 170 E N 0.389 120.603 120.200 0.023 0.000 2.110 170 E HA -0.211 4.140 4.350 0.002 0.000 0.193 170 E C 2.115 178.727 176.600 0.020 0.000 0.988 170 E CA 1.606 58.011 56.400 0.008 0.000 0.804 170 E CB -0.133 29.553 29.700 -0.024 0.000 0.745 170 E HN 0.447 nan 8.360 nan 0.000 0.458 171 S N -1.369 114.352 115.700 0.034 0.000 2.561 171 S HA 0.163 4.634 4.470 0.002 0.000 0.225 171 S C 1.625 176.267 174.600 0.069 0.000 0.977 171 S CA 0.521 58.751 58.200 0.049 0.000 0.926 171 S CB -0.180 63.060 63.200 0.067 0.000 0.769 171 S HN 0.620 nan 8.310 nan 0.000 0.533 172 G N 0.764 109.610 108.800 0.076 0.000 2.136 172 G HA2 -0.253 3.708 3.960 0.002 0.000 0.242 172 G HA3 -0.253 3.708 3.960 0.002 0.000 0.242 172 G C 0.406 175.363 174.900 0.096 0.000 0.989 172 G CA 0.343 45.488 45.100 0.075 0.000 0.682 172 G HN 0.608 nan 8.290 nan 0.000 0.522 173 L N 0.315 121.612 121.223 0.123 0.000 2.046 173 L HA 0.333 4.674 4.340 0.002 0.000 0.208 173 L C 1.534 178.457 176.870 0.089 0.000 1.077 173 L CA 1.594 56.507 54.840 0.121 0.000 0.747 173 L CB -0.023 42.130 42.059 0.155 0.000 0.896 173 L HN 0.406 nan 8.230 nan 0.000 0.432 174 I N 1.004 121.625 120.570 0.085 0.000 2.301 174 I HA 0.084 4.255 4.170 0.002 0.000 0.292 174 I C 1.301 177.438 176.117 0.035 0.000 1.046 174 I CA -0.126 61.206 61.300 0.053 0.000 1.282 174 I CB 1.098 39.143 38.000 0.075 0.000 1.409 174 I HN 0.234 nan 8.210 nan 0.000 0.484 175 I N 2.097 122.679 120.570 0.019 0.000 2.703 175 I HA 0.141 4.312 4.170 0.002 0.000 0.259 175 I C -0.037 176.077 176.117 -0.005 0.000 1.151 175 I CA 0.460 61.780 61.300 0.032 0.000 1.470 175 I CB -0.035 38.004 38.000 0.066 0.000 1.112 175 I HN 0.581 nan 8.210 nan 0.000 0.437 176 D N 0.106 120.462 120.400 -0.073 0.000 2.655 176 D HA 0.446 5.087 4.640 0.002 0.000 0.229 176 D C -0.981 175.201 176.300 -0.197 0.000 1.229 176 D CA -0.612 53.321 54.000 -0.110 0.000 0.807 176 D CB 1.591 42.356 40.800 -0.058 0.000 1.514 176 D HN -0.100 nan 8.370 nan 0.000 0.444 177 I N 1.418 121.821 120.570 -0.278 0.000 2.328 177 I HA 0.214 4.385 4.170 0.002 0.000 0.287 177 I C -0.144 175.819 176.117 -0.255 0.000 1.012 177 I CA -0.605 60.465 61.300 -0.384 0.000 1.195 177 I CB 1.124 38.687 38.000 -0.728 0.000 1.350 177 I HN 0.459 nan 8.210 nan 0.000 0.464 178 E N 6.150 126.216 120.200 -0.222 0.000 1.996 178 E HA 0.202 4.553 4.350 0.002 0.000 0.280 178 E C -0.454 176.048 176.600 -0.164 0.000 1.092 178 E CA -0.460 55.844 56.400 -0.160 0.000 0.862 178 E CB 1.879 31.493 29.700 -0.143 0.000 1.066 178 E HN 0.230 nan 8.360 nan 0.000 0.396 179 V N 3.029 122.872 119.914 -0.119 0.000 2.397 179 V HA 0.114 4.235 4.120 0.002 0.000 0.262 179 V C 1.104 177.158 176.094 -0.067 0.000 1.047 179 V CA -0.403 61.853 62.300 -0.074 0.000 1.003 179 V CB 0.580 32.375 31.823 -0.047 0.000 1.037 179 V HN 0.661 nan 8.190 nan 0.000 0.480 180 G N 4.586 113.350 108.800 -0.061 0.000 2.340 180 G HA2 0.359 4.320 3.960 0.002 0.000 0.245 180 G HA3 0.359 4.320 3.960 0.002 0.000 0.245 180 G C 0.280 175.185 174.900 0.008 0.000 1.294 180 G CA -0.290 44.792 45.100 -0.029 0.000 0.896 180 G HN 0.762 nan 8.290 nan 0.000 0.522 181 L N 2.222 123.391 121.223 -0.090 0.000 3.184 181 L HA 0.447 4.788 4.340 0.002 0.000 0.283 181 L C 1.105 177.803 176.870 -0.287 0.000 1.218 181 L CA 0.297 55.100 54.840 -0.062 0.000 1.028 181 L CB 0.078 42.110 42.059 -0.045 0.000 1.400 181 L HN 0.863 nan 8.230 nan 0.000 0.591 182 G N -0.775 107.552 108.800 -0.789 0.000 2.336 182 G HA2 0.140 4.101 3.960 0.002 0.000 0.286 182 G HA3 0.140 4.101 3.960 0.002 0.000 0.286 182 G C -3.138 171.271 174.900 -0.819 0.000 1.269 182 G CA -0.769 43.453 45.100 -1.463 0.000 0.873 182 G HN -0.324 nan 8.290 nan 0.000 0.494 183 P HA 0.333 nan 4.420 nan 0.000 0.261 183 P C 0.657 177.756 177.300 -0.336 0.000 1.173 183 P CA 2.030 64.996 63.100 -0.223 0.000 0.760 183 P CB 0.995 32.574 31.700 -0.202 0.000 0.783 184 A N 3.920 126.530 122.820 -0.351 0.000 2.826 184 A HA -0.110 4.211 4.320 0.002 0.000 0.274 184 A C 1.603 178.749 177.584 -0.730 0.000 1.443 184 A CA 1.450 53.248 52.037 -0.400 0.000 0.833 184 A CB -2.409 16.526 19.000 -0.110 0.000 1.023 184 A HN 1.037 nan 8.150 nan 0.000 0.600 185 G N -2.149 105.890 108.800 -1.269 0.000 2.189 185 G HA2 -0.282 3.679 3.960 0.002 0.000 0.267 185 G HA3 -0.282 3.679 3.960 0.002 0.000 0.267 185 G C -0.110 174.600 174.900 -0.317 0.000 0.975 185 G CA 1.146 45.858 45.100 -0.647 0.000 0.644 185 G HN 1.238 nan 8.290 nan 0.000 0.537 186 E N -0.669 119.357 120.200 -0.290 0.000 2.277 186 E HA 0.539 4.890 4.350 0.002 0.000 0.274 186 E C 0.049 176.562 176.600 -0.146 0.000 1.022 186 E CA -1.065 55.249 56.400 -0.143 0.000 0.853 186 E CB 1.587 31.253 29.700 -0.056 0.000 1.086 186 E HN 0.169 nan 8.360 nan 0.000 0.397 187 L N 4.646 125.848 121.223 -0.034 0.000 2.462 187 L HA 0.154 4.495 4.340 0.002 0.000 0.283 187 L C -0.347 176.500 176.870 -0.038 0.000 1.166 187 L CA 0.790 55.615 54.840 -0.024 0.000 0.964 187 L CB -1.013 41.086 42.059 0.067 0.000 1.294 187 L HN 0.564 nan 8.230 nan 0.000 0.449 188 R N 2.128 122.470 120.500 -0.264 0.000 2.752 188 R HA 0.366 4.707 4.340 0.002 0.000 0.277 188 R C -1.591 174.376 176.300 -0.555 0.000 1.024 188 R CA -0.999 54.855 56.100 -0.409 0.000 0.866 188 R CB 0.448 30.614 30.300 -0.222 0.000 1.278 188 R HN 0.133 nan 8.270 nan 0.000 0.473 189 Y N 0.512 120.535 120.300 -0.462 0.000 2.403 189 Y HA 0.399 4.950 4.550 0.002 0.000 0.323 189 Y C -1.674 173.955 175.900 -0.451 0.000 1.226 189 Y CA -2.271 55.475 58.100 -0.590 0.000 1.235 189 Y CB 1.337 39.528 38.460 -0.448 0.000 1.248 189 Y HN 0.403 nan 8.280 nan 0.000 0.489 190 P HA 0.051 nan 4.420 nan 0.000 0.220 190 P C 0.033 177.230 177.300 -0.171 0.000 1.806 190 P CA 0.060 62.997 63.100 -0.271 0.000 0.976 190 P CB -0.054 31.580 31.700 -0.110 0.000 1.952 191 S N 0.202 115.822 115.700 -0.133 0.000 2.489 191 S HA -0.104 4.367 4.470 0.002 0.000 0.228 191 S C 0.744 175.379 174.600 0.058 0.000 0.995 191 S CA 0.197 58.434 58.200 0.061 0.000 0.934 191 S CB -0.989 62.276 63.200 0.108 0.000 0.771 191 S HN 0.402 nan 8.310 nan 0.000 0.522 192 Y N 0.403 120.485 120.300 -0.363 0.000 2.562 192 Y HA 0.619 5.170 4.550 0.002 0.000 0.363 192 Y C -3.181 172.347 175.900 -0.620 0.000 0.991 192 Y CA -4.007 53.491 58.100 -1.003 0.000 1.121 192 Y CB -0.091 37.263 38.460 -1.843 0.000 1.159 192 Y HN 0.005 nan 8.280 nan 0.000 0.651 193 P HA 0.123 nan 4.420 nan 0.000 0.280 193 P C 0.029 177.307 177.300 -0.036 0.000 1.300 193 P CA 0.093 63.057 63.100 -0.226 0.000 0.785 193 P CB 1.790 33.345 31.700 -0.241 0.000 0.874 194 Q N 1.942 121.808 119.800 0.109 0.000 2.170 194 Q HA -0.127 4.214 4.340 0.002 0.000 0.203 194 Q C 2.044 178.067 176.000 0.038 0.000 0.976 194 Q CA 2.040 57.942 55.803 0.165 0.000 0.858 194 Q CB -0.231 28.606 28.738 0.165 0.000 0.907 194 Q HN 0.602 nan 8.270 nan 0.000 0.433 195 S N 0.213 115.908 115.700 -0.008 0.000 2.442 195 S HA -0.169 4.302 4.470 0.002 0.000 0.236 195 S C 1.379 175.952 174.600 -0.045 0.000 1.007 195 S CA 0.926 59.109 58.200 -0.027 0.000 0.965 195 S CB -0.018 63.161 63.200 -0.034 0.000 0.773 195 S HN 0.379 nan 8.310 nan 0.000 0.504 196 Q N 0.209 119.951 119.800 -0.096 0.000 2.172 196 Q HA 0.418 4.759 4.340 0.002 0.000 0.217 196 Q C 0.967 176.911 176.000 -0.092 0.000 0.832 196 Q CA 0.142 55.880 55.803 -0.108 0.000 1.010 196 Q CB 0.819 29.448 28.738 -0.182 0.000 1.133 196 Q HN 0.699 nan 8.270 nan 0.000 0.489 197 G N 0.911 109.685 108.800 -0.043 0.000 2.175 197 G HA2 -0.271 3.690 3.960 0.002 0.000 0.244 197 G HA3 -0.271 3.690 3.960 0.002 0.000 0.244 197 G C -0.262 174.654 174.900 0.027 0.000 0.982 197 G CA -0.183 44.917 45.100 0.001 0.000 0.641 197 G HN 0.481 nan 8.290 nan 0.000 0.527 198 W N 2.233 123.426 121.300 -0.178 0.000 2.193 198 W HA 0.556 5.217 4.660 0.001 0.000 0.338 198 W C 0.220 176.735 176.519 -0.007 0.000 1.310 198 W CA 0.430 57.733 57.345 -0.072 0.000 1.243 198 W CB 0.458 29.856 29.460 -0.103 0.000 1.165 198 W HN 0.244 nan 8.180 nan 0.000 0.566 199 E N 5.969 125.499 120.200 -1.117 0.000 2.290 199 E HA 0.134 4.485 4.350 0.002 0.000 0.274 199 E C -1.375 174.251 176.600 -1.623 0.000 0.889 199 E CA -1.260 54.456 56.400 -1.140 0.000 0.760 199 E CB 1.708 31.106 29.700 -0.505 0.000 1.206 199 E HN 0.348 nan 8.360 nan 0.000 0.419 200 F N 5.241 124.176 119.950 -1.693 0.000 2.629 200 F HA 0.079 4.607 4.527 0.002 0.000 0.377 200 F C -1.541 173.862 175.800 -0.661 0.000 1.101 200 F CA -0.968 56.337 58.000 -1.158 0.000 1.301 200 F CB 0.735 39.252 39.000 -0.806 0.000 1.062 200 F HN 0.252 nan 8.300 nan 0.000 0.583 201 P HA 0.223 nan 4.420 nan 0.000 0.228 201 P C -0.097 177.119 177.300 -0.139 0.000 1.873 201 P CA -0.210 62.075 63.100 -1.360 0.000 1.033 201 P CB 0.073 30.737 31.700 -1.728 0.000 1.707 202 G N 1.503 110.279 108.800 -0.039 0.000 2.391 202 G HA2 0.045 4.006 3.960 0.002 0.000 0.234 202 G HA3 0.045 4.006 3.960 0.002 0.000 0.234 202 G C 1.228 176.627 174.900 0.833 0.000 1.284 202 G CA -0.525 44.808 45.100 0.388 0.000 0.873 202 G HN 0.387 nan 8.290 nan 0.000 0.549 203 I N 0.587 121.445 120.570 0.480 0.000 2.700 203 I HA 0.228 4.399 4.170 0.002 0.000 0.261 203 I C 1.276 177.514 176.117 0.202 0.000 1.219 203 I CA 0.606 62.024 61.300 0.196 0.000 1.463 203 I CB -0.899 36.900 38.000 -0.336 0.000 1.092 203 I HN 0.972 nan 8.210 nan 0.000 0.452 204 G N 1.244 110.279 108.800 0.392 0.000 2.725 204 G HA2 -0.177 3.784 3.960 0.002 0.000 0.220 204 G HA3 -0.177 3.784 3.960 0.002 0.000 0.220 204 G C -0.763 174.142 174.900 0.008 0.000 1.357 204 G CA -0.260 45.031 45.100 0.318 0.000 0.866 204 G HN 0.578 nan 8.290 nan 0.000 0.548 205 E N -1.222 118.932 120.200 -0.076 0.000 2.340 205 E HA 0.531 4.882 4.350 0.002 0.000 0.273 205 E C -0.840 175.633 176.600 -0.211 0.000 0.891 205 E CA -0.877 55.326 56.400 -0.328 0.000 0.757 205 E CB 1.543 30.855 29.700 -0.648 0.000 1.231 205 E HN 0.321 nan 8.360 nan 0.000 0.439 206 F N 1.601 121.507 119.950 -0.073 0.000 2.518 206 F HA 0.029 4.558 4.527 0.002 0.000 0.359 206 F C 1.308 177.177 175.800 0.115 0.000 1.118 206 F CA 0.177 58.116 58.000 -0.101 0.000 1.287 206 F CB 0.507 39.330 39.000 -0.295 0.000 1.132 206 F HN 0.209 nan 8.300 nan 0.000 0.587 207 Q N 2.879 122.864 119.800 0.308 0.000 2.354 207 Q HA 0.190 4.531 4.340 0.002 0.000 0.372 207 Q C 0.079 176.319 176.000 0.400 0.000 0.923 207 Q CA 0.044 56.045 55.803 0.331 0.000 1.123 207 Q CB 0.632 29.472 28.738 0.169 0.000 1.298 207 Q HN 0.787 nan 8.270 nan 0.000 0.419 208 C N -2.362 117.134 119.300 0.328 0.000 2.638 208 C HA 0.443 4.904 4.460 0.002 0.000 0.282 208 C C 0.714 175.708 174.990 0.007 0.000 1.473 208 C CA -0.679 58.500 59.018 0.268 0.000 1.781 208 C CB -1.622 26.342 27.740 0.373 0.000 2.780 208 C HN 0.317 nan 8.230 nan 0.000 0.531 209 Y N 1.959 122.399 120.300 0.234 0.000 2.457 209 Y HA 0.173 4.724 4.550 0.002 0.000 0.263 209 Y C 1.017 177.023 175.900 0.178 0.000 1.164 209 Y CA -0.506 57.685 58.100 0.152 0.000 1.274 209 Y CB -0.426 38.083 38.460 0.083 0.000 1.097 209 Y HN 0.539 nan 8.280 nan 0.000 0.523 210 D N 0.061 120.667 120.400 0.343 0.000 2.382 210 D HA -0.002 4.639 4.640 0.002 0.000 0.240 210 D C 1.270 177.682 176.300 0.186 0.000 1.146 210 D CA -0.402 53.766 54.000 0.281 0.000 0.897 210 D CB 0.841 41.840 40.800 0.332 0.000 1.197 210 D HN 0.282 nan 8.370 nan 0.000 0.432 211 K N 0.573 121.000 120.400 0.046 0.000 2.152 211 K HA -0.299 4.022 4.320 0.002 0.000 0.206 211 K C 1.164 177.697 176.600 -0.112 0.000 1.048 211 K CA 1.155 57.387 56.287 -0.093 0.000 0.933 211 K CB -0.501 31.844 32.500 -0.258 0.000 0.721 211 K HN 0.529 nan 8.250 nan 0.000 0.447 212 Y N 1.592 121.971 120.300 0.132 0.000 2.133 212 Y HA -0.072 4.479 4.550 0.002 0.000 0.287 212 Y C 2.340 178.374 175.900 0.223 0.000 1.134 212 Y CA 1.117 59.302 58.100 0.142 0.000 1.133 212 Y CB -0.445 38.081 38.460 0.109 0.000 0.987 212 Y HN -0.093 nan 8.280 nan 0.000 0.502 213 L N -0.016 121.469 121.223 0.437 0.000 2.083 213 L HA -0.231 4.110 4.340 0.002 0.000 0.209 213 L C 2.511 179.667 176.870 0.478 0.000 1.083 213 L CA 1.532 56.701 54.840 0.547 0.000 0.752 213 L CB -0.490 41.914 42.059 0.574 0.000 0.899 213 L HN 0.199 nan 8.230 nan 0.000 0.433 214 K N 0.385 120.945 120.400 0.265 0.000 2.026 214 K HA -0.201 4.121 4.320 0.002 0.000 0.208 214 K C 2.131 178.829 176.600 0.163 0.000 1.048 214 K CA 1.441 57.812 56.287 0.140 0.000 0.929 214 K CB -0.076 32.474 32.500 0.084 0.000 0.713 214 K HN 0.266 nan 8.250 nan 0.000 0.439 215 A N 1.429 124.340 122.820 0.151 0.000 1.933 215 A HA -0.211 4.110 4.320 0.002 0.000 0.218 215 A C 1.967 179.645 177.584 0.157 0.000 1.175 215 A CA 1.904 54.012 52.037 0.118 0.000 0.628 215 A CB -0.689 18.363 19.000 0.087 0.000 0.814 215 A HN 0.520 nan 8.150 nan 0.000 0.444 216 D N -0.939 119.626 120.400 0.274 0.000 2.104 216 D HA -0.194 4.447 4.640 0.002 0.000 0.194 216 D C 1.756 178.208 176.300 0.254 0.000 0.994 216 D CA 1.612 55.836 54.000 0.373 0.000 0.830 216 D CB -0.295 40.880 40.800 0.625 0.000 0.959 216 D HN 0.369 nan 8.370 nan 0.000 0.452 217 F N 1.779 121.640 119.950 -0.148 0.000 2.075 217 F HA -0.172 4.357 4.527 0.002 0.000 0.297 217 F C 2.184 177.810 175.800 -0.289 0.000 1.113 217 F CA 1.388 58.921 58.000 -0.777 0.000 1.218 217 F CB -0.157 38.187 39.000 -1.093 0.000 0.984 217 F HN -0.177 nan 8.300 nan 0.000 0.472 218 K N 0.763 121.063 120.400 -0.166 0.000 2.103 218 K HA -0.121 4.200 4.320 0.002 0.000 0.207 218 K C 2.295 178.780 176.600 -0.193 0.000 1.048 218 K CA 1.279 57.452 56.287 -0.190 0.000 0.930 218 K CB -1.219 31.273 32.500 -0.013 0.000 0.716 218 K HN 0.418 nan 8.250 nan 0.000 0.444 219 A N 1.239 124.004 122.820 -0.091 0.000 1.930 219 A HA -0.016 4.305 4.320 0.002 0.000 0.217 219 A C 2.414 179.962 177.584 -0.060 0.000 1.175 219 A CA 1.823 53.833 52.037 -0.046 0.000 0.627 219 A CB -0.507 18.513 19.000 0.034 0.000 0.815 219 A HN 0.285 nan 8.150 nan 0.000 0.443 220 A N 0.098 122.886 122.820 -0.053 0.000 1.877 220 A HA -0.024 4.297 4.320 0.002 0.000 0.216 220 A C 2.323 179.875 177.584 -0.053 0.000 1.186 220 A CA 2.256 54.339 52.037 0.076 0.000 0.620 220 A CB -1.280 17.845 19.000 0.208 0.000 0.822 220 A HN 1.120 nan 8.150 nan 0.000 0.443 221 V N -2.335 117.352 119.914 -0.378 0.000 2.515 221 V HA -0.034 4.087 4.120 0.002 0.000 0.250 221 V C 2.520 178.324 176.094 -0.482 0.000 1.058 221 V CA 1.738 63.674 62.300 -0.607 0.000 1.064 221 V CB -1.533 29.935 31.823 -0.592 0.000 0.675 221 V HN 0.506 nan 8.190 nan 0.000 0.461 222 A N 0.876 123.501 122.820 -0.325 0.000 1.902 222 A HA -0.141 4.180 4.320 0.002 0.000 0.217 222 A C 2.428 179.870 177.584 -0.237 0.000 1.181 222 A CA 1.871 53.750 52.037 -0.264 0.000 0.623 222 A CB -0.594 18.303 19.000 -0.173 0.000 0.818 222 A HN 0.556 nan 8.150 nan 0.000 0.443 223 R N -0.585 119.819 120.500 -0.161 0.000 2.189 223 R HA -0.004 4.337 4.340 0.002 0.000 0.223 223 R C 2.010 178.228 176.300 -0.135 0.000 1.092 223 R CA 0.901 56.939 56.100 -0.103 0.000 0.989 223 R CB -0.321 29.972 30.300 -0.011 0.000 0.876 223 R HN 0.495 nan 8.270 nan 0.000 0.457 224 A N 0.090 122.771 122.820 -0.232 0.000 2.238 224 A HA 0.202 4.523 4.320 0.002 0.000 0.208 224 A C 1.393 178.723 177.584 -0.423 0.000 1.177 224 A CA 0.797 52.670 52.037 -0.272 0.000 0.804 224 A CB 0.025 18.715 19.000 -0.517 0.000 0.823 224 A HN 0.425 nan 8.150 nan 0.000 0.482 225 G N -1.326 107.178 108.800 -0.493 0.000 2.141 225 G HA2 -0.187 3.774 3.960 0.002 0.000 0.231 225 G HA3 -0.187 3.774 3.960 0.002 0.000 0.231 225 G C -0.037 174.239 174.900 -1.040 0.000 0.984 225 G CA 0.269 44.979 45.100 -0.649 0.000 0.660 225 G HN 0.686 nan 8.290 nan 0.000 0.525 226 H N -0.273 118.340 119.070 -0.763 0.000 2.379 226 H HA 0.223 4.780 4.556 0.002 0.000 0.229 226 H C -1.867 172.995 175.328 -0.777 0.000 1.423 226 H CA -0.687 54.730 56.048 -1.052 0.000 1.375 226 H CB 1.580 29.945 29.762 -2.329 0.000 1.592 226 H HN 0.255 nan 8.280 nan 0.000 0.507 227 P HA -0.142 nan 4.420 nan 0.000 0.225 227 P C 1.270 178.479 177.300 -0.151 0.000 1.148 227 P CA 0.981 63.929 63.100 -0.254 0.000 0.779 227 P CB 0.483 32.065 31.700 -0.197 0.000 0.780 228 E N -1.332 118.786 120.200 -0.136 0.000 2.435 228 E HA -0.101 4.250 4.350 0.002 0.000 0.195 228 E C 0.238 176.930 176.600 0.153 0.000 1.029 228 E CA 0.008 56.407 56.400 -0.003 0.000 0.865 228 E CB -0.790 28.914 29.700 0.007 0.000 0.833 228 E HN 0.145 nan 8.360 nan 0.000 0.510 229 W N 2.665 123.937 121.300 -0.046 0.000 2.264 229 W HA 0.140 4.801 4.660 0.002 0.000 0.331 229 W C 0.745 177.328 176.519 0.106 0.000 1.364 229 W CA -0.339 57.002 57.345 -0.007 0.000 1.253 229 W CB 0.216 29.635 29.460 -0.067 0.000 1.215 229 W HN -0.059 nan 8.180 nan 0.000 0.561 230 E N 2.029 122.419 120.200 0.317 0.000 2.249 230 E HA 0.417 4.768 4.350 0.002 0.000 0.263 230 E C -0.067 176.520 176.600 -0.022 0.000 0.950 230 E CA -1.238 55.287 56.400 0.208 0.000 0.827 230 E CB 1.492 31.230 29.700 0.064 0.000 1.220 230 E HN 0.211 nan 8.360 nan 0.000 0.411 231 L N 1.699 122.710 121.223 -0.354 0.000 2.482 231 L HA 0.123 4.464 4.340 0.002 0.000 0.273 231 L C -1.925 174.546 176.870 -0.665 0.000 1.228 231 L CA -1.479 52.800 54.840 -0.936 0.000 0.827 231 L CB -0.321 41.152 42.059 -0.976 0.000 1.099 231 L HN 0.145 nan 8.230 nan 0.000 0.494 232 P HA -0.085 nan 4.420 nan 0.000 0.261 232 P C -0.639 176.474 177.300 -0.311 0.000 1.173 232 P CA 0.436 63.113 63.100 -0.704 0.000 0.760 232 P CB 0.303 31.289 31.700 -1.190 0.000 0.783 233 D N 1.274 121.552 120.400 -0.204 0.000 2.540 233 D HA 0.000 4.641 4.640 0.002 0.000 0.229 233 D C -0.096 176.146 176.300 -0.096 0.000 1.250 233 D CA 0.003 53.927 54.000 -0.126 0.000 0.817 233 D CB -0.088 40.658 40.800 -0.089 0.000 1.060 233 D HN 0.304 nan 8.370 nan 0.000 0.508 234 D N -0.231 120.118 120.400 -0.085 0.000 2.692 234 D HA 0.242 4.883 4.640 0.002 0.000 0.290 234 D C 0.824 177.122 176.300 -0.004 0.000 1.455 234 D CA -0.396 53.586 54.000 -0.030 0.000 0.796 234 D CB 0.038 40.839 40.800 0.002 0.000 1.131 234 D HN 0.098 nan 8.370 nan 0.000 0.467 235 A N 0.279 123.050 122.820 -0.081 0.000 2.275 235 A HA 0.623 4.944 4.320 0.002 0.000 0.212 235 A C 1.484 179.068 177.584 0.000 0.000 1.201 235 A CA 0.498 52.492 52.037 -0.071 0.000 0.843 235 A CB -0.516 18.349 19.000 -0.225 0.000 0.873 235 A HN 0.662 nan 8.150 nan 0.000 0.492 236 G N -0.138 108.640 108.800 -0.036 0.000 2.562 236 G HA2 -0.237 3.724 3.960 0.002 0.000 0.250 236 G HA3 -0.237 3.724 3.960 0.002 0.000 0.250 236 G C -0.171 174.668 174.900 -0.101 0.000 1.269 236 G CA 0.307 45.382 45.100 -0.042 0.000 0.919 236 G HN 0.619 nan 8.290 nan 0.000 0.574 237 K N -1.370 118.981 120.400 -0.080 0.000 2.378 237 K HA 0.586 4.907 4.320 0.002 0.000 0.244 237 K C 0.962 177.537 176.600 -0.041 0.000 1.039 237 K CA -0.840 55.368 56.287 -0.132 0.000 0.863 237 K CB 1.255 33.720 32.500 -0.057 0.000 1.326 237 K HN 0.370 nan 8.250 nan 0.000 0.460 238 Y N 1.006 121.371 120.300 0.109 0.000 2.062 238 Y HA -0.296 4.255 4.550 0.002 0.000 0.273 238 Y C 1.475 177.545 175.900 0.283 0.000 1.206 238 Y CA 1.727 59.977 58.100 0.250 0.000 1.125 238 Y CB -0.342 38.306 38.460 0.314 0.000 0.951 238 Y HN 0.516 nan 8.280 nan 0.000 0.501 239 N N 0.359 119.237 118.700 0.296 0.000 2.276 239 N HA 0.007 4.748 4.740 0.002 0.000 0.212 239 N C -0.542 175.021 175.510 0.088 0.000 1.127 239 N CA 0.199 53.331 53.050 0.136 0.000 0.834 239 N CB -0.149 38.358 38.487 0.034 0.000 1.014 239 N HN 0.319 nan 8.380 nan 0.000 0.491 240 D N 0.438 120.888 120.400 0.082 0.000 2.377 240 D HA 0.148 4.789 4.640 0.002 0.000 0.245 240 D C 0.562 176.853 176.300 -0.016 0.000 1.196 240 D CA -0.208 53.805 54.000 0.021 0.000 0.962 240 D CB 1.795 42.593 40.800 -0.004 0.000 1.127 240 D HN -0.083 nan 8.370 nan 0.000 0.471 241 V N -1.372 118.491 119.914 -0.085 0.000 2.732 241 V HA 0.383 4.504 4.120 0.002 0.000 0.310 241 V C -2.035 173.815 176.094 -0.407 0.000 1.053 241 V CA -1.675 60.459 62.300 -0.277 0.000 0.957 241 V CB 1.530 33.301 31.823 -0.086 0.000 1.018 241 V HN 0.282 nan 8.190 nan 0.000 0.452 242 P HA -0.217 nan 4.420 nan 0.000 0.215 242 P C 1.544 178.749 177.300 -0.159 0.000 1.163 242 P CA 2.090 64.908 63.100 -0.469 0.000 0.894 242 P CB 0.033 31.338 31.700 -0.658 0.000 0.791 243 E N -0.423 119.684 120.200 -0.154 0.000 2.333 243 E HA -0.110 4.241 4.350 0.002 0.000 0.198 243 E C 1.247 177.835 176.600 -0.020 0.000 1.007 243 E CA 1.258 57.629 56.400 -0.048 0.000 0.845 243 E CB -1.145 28.537 29.700 -0.029 0.000 0.766 243 E HN 0.196 nan 8.360 nan 0.000 0.507 244 S N 0.554 116.234 115.700 -0.033 0.000 2.603 244 S HA 0.004 4.476 4.470 0.002 0.000 0.220 244 S C 0.790 175.396 174.600 0.010 0.000 0.967 244 S CA 0.693 58.887 58.200 -0.010 0.000 0.920 244 S CB 0.081 63.272 63.200 -0.016 0.000 0.773 244 S HN 0.591 nan 8.310 nan 0.000 0.529 245 T N -2.064 112.511 114.554 0.036 0.000 2.885 245 T HA 0.623 4.974 4.350 0.002 0.000 0.285 245 T C 1.196 175.937 174.700 0.068 0.000 1.019 245 T CA -0.406 61.735 62.100 0.069 0.000 1.010 245 T CB 1.738 70.697 68.868 0.152 0.000 1.022 245 T HN -0.018 nan 8.240 nan 0.000 0.466 246 G N 0.200 109.029 108.800 0.049 0.000 2.511 246 G HA2 -0.003 3.958 3.960 0.002 0.000 0.217 246 G HA3 -0.003 3.958 3.960 0.002 0.000 0.217 246 G C 0.903 175.816 174.900 0.021 0.000 1.133 246 G CA -0.049 45.067 45.100 0.026 0.000 0.792 246 G HN 0.698 nan 8.290 nan 0.000 0.539 247 F N 0.287 120.152 119.950 -0.142 0.000 2.187 247 F HA 0.228 4.757 4.527 0.002 0.000 0.295 247 F C 1.717 177.346 175.800 -0.285 0.000 1.091 247 F CA 0.889 58.713 58.000 -0.293 0.000 1.308 247 F CB 0.214 38.885 39.000 -0.548 0.000 1.030 247 F HN 0.098 nan 8.300 nan 0.000 0.487 248 F N 0.792 120.822 119.950 0.134 0.000 2.749 248 F HA 0.163 4.691 4.527 0.002 0.000 0.300 248 F C 0.997 176.744 175.800 -0.088 0.000 1.103 248 F CA -0.368 57.555 58.000 -0.128 0.000 1.342 248 F CB -0.789 38.103 39.000 -0.180 0.000 1.098 248 F HN -0.206 nan 8.300 nan 0.000 0.586 249 K N 0.136 120.625 120.400 0.149 0.000 2.230 249 K HA 0.182 4.503 4.320 0.002 0.000 0.253 249 K C 0.666 177.375 176.600 0.183 0.000 1.008 249 K CA -0.352 56.002 56.287 0.112 0.000 0.910 249 K CB 0.485 33.023 32.500 0.063 0.000 0.994 249 K HN -0.062 nan 8.250 nan 0.000 0.495 250 S N 1.562 117.341 115.700 0.133 0.000 2.563 250 S HA -0.058 4.413 4.470 0.002 0.000 0.294 250 S C 0.006 174.645 174.600 0.066 0.000 1.279 250 S CA 0.205 58.482 58.200 0.127 0.000 1.069 250 S CB -0.637 62.608 63.200 0.074 0.000 0.828 250 S HN 0.846 nan 8.310 nan 0.000 0.497 251 N N 1.459 120.167 118.700 0.013 0.000 2.753 251 N HA -0.137 4.604 4.740 0.002 0.000 0.251 251 N C 0.343 175.797 175.510 -0.092 0.000 1.097 251 N CA 1.205 54.210 53.050 -0.074 0.000 0.786 251 N CB -1.831 36.629 38.487 -0.046 0.000 1.137 251 N HN 0.762 nan 8.380 nan 0.000 0.566 252 G N -0.579 108.200 108.800 -0.035 0.000 2.570 252 G HA2 0.230 4.191 3.960 0.002 0.000 0.276 252 G HA3 0.230 4.191 3.960 0.002 0.000 0.276 252 G C 1.127 175.894 174.900 -0.222 0.000 1.346 252 G CA 0.583 45.651 45.100 -0.054 0.000 1.034 252 G HN 0.141 nan 8.290 nan 0.000 0.512 253 T N -0.147 114.223 114.554 -0.307 0.000 2.849 253 T HA -0.205 4.146 4.350 0.002 0.000 0.270 253 T C 2.002 176.260 174.700 -0.738 0.000 1.066 253 T CA 2.104 63.924 62.100 -0.468 0.000 1.130 253 T CB -0.426 68.223 68.868 -0.365 0.000 0.864 253 T HN 0.625 nan 8.240 nan 0.000 0.481 254 Y N 1.904 121.470 120.300 -1.223 0.000 2.403 254 Y HA 0.020 4.571 4.550 0.002 0.000 0.291 254 Y C 1.954 177.650 175.900 -0.340 0.000 1.143 254 Y CA 0.277 57.791 58.100 -0.976 0.000 1.257 254 Y CB -1.018 37.001 38.460 -0.735 0.000 0.984 254 Y HN 0.184 nan 8.280 nan 0.000 0.550 255 V N -1.566 117.880 119.914 -0.781 0.000 3.621 255 V HA 0.217 4.338 4.120 0.002 0.000 0.285 255 V C 0.828 176.740 176.094 -0.303 0.000 1.346 255 V CA 0.139 62.099 62.300 -0.567 0.000 1.104 255 V CB -1.318 30.107 31.823 -0.664 0.000 0.913 255 V HN 0.477 nan 8.190 nan 0.000 0.432 256 T N -2.601 111.778 114.554 -0.290 0.000 2.816 256 T HA 0.278 4.629 4.350 0.002 0.000 0.282 256 T C 0.998 175.599 174.700 -0.166 0.000 0.993 256 T CA 0.494 62.468 62.100 -0.209 0.000 0.994 256 T CB 1.754 70.481 68.868 -0.234 0.000 1.025 256 T HN 0.444 nan 8.240 nan 0.000 0.529 257 E N 0.440 120.569 120.200 -0.118 0.000 2.085 257 E HA -0.228 4.124 4.350 0.002 0.000 0.194 257 E C 2.062 178.521 176.600 -0.236 0.000 0.994 257 E CA 1.332 57.707 56.400 -0.041 0.000 0.801 257 E CB -0.098 29.649 29.700 0.079 0.000 0.743 257 E HN 0.756 nan 8.360 nan 0.000 0.453 258 K N -0.288 119.718 120.400 -0.656 0.000 2.026 258 K HA -0.121 4.201 4.320 0.002 0.000 0.208 258 K C 2.147 178.455 176.600 -0.486 0.000 1.048 258 K CA 1.533 57.030 56.287 -1.315 0.000 0.929 258 K CB -0.418 31.242 32.500 -1.400 0.000 0.713 258 K HN 0.215 nan 8.250 nan 0.000 0.439 259 G N 1.255 109.882 108.800 -0.287 0.000 2.418 259 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 259 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 259 G C 1.331 176.270 174.900 0.066 0.000 1.158 259 G CA 0.737 45.791 45.100 -0.076 0.000 0.771 259 G HN 0.298 nan 8.290 nan 0.000 0.545 260 K N -0.637 119.785 120.400 0.036 0.000 2.097 260 K HA -0.019 4.302 4.320 0.002 0.000 0.206 260 K C 2.147 178.866 176.600 0.198 0.000 1.049 260 K CA 0.987 57.369 56.287 0.158 0.000 0.933 260 K CB -0.282 32.318 32.500 0.167 0.000 0.717 260 K HN 0.342 nan 8.250 nan 0.000 0.442 261 F N 0.991 120.999 119.950 0.095 0.000 2.102 261 F HA -0.216 4.312 4.527 0.002 0.000 0.298 261 F C 2.054 178.013 175.800 0.265 0.000 1.105 261 F CA 1.211 59.335 58.000 0.206 0.000 1.239 261 F CB -0.298 38.875 39.000 0.288 0.000 0.991 261 F HN -0.035 nan 8.300 nan 0.000 0.474 262 F N 0.872 120.994 119.950 0.287 0.000 2.102 262 F HA -0.196 4.332 4.527 0.002 0.000 0.298 262 F C 1.844 177.691 175.800 0.078 0.000 1.105 262 F CA 1.852 59.998 58.000 0.244 0.000 1.239 262 F CB -0.817 38.160 39.000 -0.039 0.000 0.991 262 F HN -0.043 nan 8.300 nan 0.000 0.474 263 L N -0.346 120.644 121.223 -0.387 0.000 2.131 263 L HA -0.216 4.126 4.340 0.002 0.000 0.210 263 L C 2.319 178.878 176.870 -0.519 0.000 1.092 263 L CA 1.703 56.112 54.840 -0.719 0.000 0.759 263 L CB -1.137 40.276 42.059 -1.076 0.000 0.903 263 L HN 0.191 nan 8.230 nan 0.000 0.435 264 T N -1.477 112.958 114.554 -0.198 0.000 2.812 264 T HA -0.224 4.127 4.350 0.002 0.000 0.264 264 T C 1.347 176.011 174.700 -0.059 0.000 1.042 264 T CA 1.346 63.468 62.100 0.037 0.000 1.140 264 T CB -0.342 68.556 68.868 0.050 0.000 0.870 264 T HN 0.523 nan 8.240 nan 0.000 0.445 265 W N 0.890 121.998 121.300 -0.319 0.000 2.355 265 W HA -0.191 4.470 4.660 0.002 0.000 0.309 265 W C 2.080 178.530 176.519 -0.116 0.000 1.206 265 W CA 0.861 58.076 57.345 -0.218 0.000 1.284 265 W CB -0.650 28.724 29.460 -0.143 0.000 1.145 265 W HN 0.248 nan 8.180 nan 0.000 0.502 266 Y N 1.932 121.986 120.300 -0.410 0.000 2.097 266 Y HA -0.294 4.257 4.550 0.002 0.000 0.282 266 Y C 2.947 178.652 175.900 -0.325 0.000 1.152 266 Y CA 3.043 60.771 58.100 -0.620 0.000 1.136 266 Y CB -1.003 36.930 38.460 -0.879 0.000 0.975 266 Y HN 0.077 nan 8.280 nan 0.000 0.498 267 S N -0.792 114.820 115.700 -0.147 0.000 2.406 267 S HA -0.179 4.292 4.470 0.002 0.000 0.228 267 S C 1.751 176.279 174.600 -0.120 0.000 1.020 267 S CA 1.278 59.430 58.200 -0.081 0.000 0.965 267 S CB -0.916 62.341 63.200 0.095 0.000 0.798 267 S HN 0.628 nan 8.310 nan 0.000 0.488 268 N N 1.415 120.023 118.700 -0.153 0.000 2.223 268 N HA -0.050 4.691 4.740 0.002 0.000 0.185 268 N C 1.542 176.935 175.510 -0.195 0.000 1.016 268 N CA 0.919 53.885 53.050 -0.140 0.000 0.863 268 N CB -0.039 38.369 38.487 -0.131 0.000 0.983 268 N HN 0.271 nan 8.380 nan 0.000 0.429 269 K N 1.206 121.398 120.400 -0.347 0.000 2.103 269 K HA -0.094 4.227 4.320 0.002 0.000 0.207 269 K C 1.967 178.448 176.600 -0.198 0.000 1.048 269 K CA 0.780 56.876 56.287 -0.317 0.000 0.930 269 K CB -0.493 31.733 32.500 -0.457 0.000 0.716 269 K HN 0.316 nan 8.250 nan 0.000 0.444 270 L N 0.422 121.501 121.223 -0.240 0.000 2.072 270 L HA -0.111 4.230 4.340 0.002 0.000 0.205 270 L C 2.471 179.322 176.870 -0.031 0.000 1.079 270 L CA 0.727 55.453 54.840 -0.191 0.000 0.752 270 L CB -0.468 41.432 42.059 -0.265 0.000 0.906 270 L HN 0.088 nan 8.230 nan 0.000 0.436 271 L N -0.136 121.068 121.223 -0.032 0.000 2.012 271 L HA -0.246 4.095 4.340 0.002 0.000 0.210 271 L C 2.407 179.289 176.870 0.020 0.000 1.073 271 L CA 1.298 56.142 54.840 0.007 0.000 0.748 271 L CB -0.619 41.441 42.059 0.000 0.000 0.891 271 L HN 0.396 nan 8.230 nan 0.000 0.431 272 N N -1.066 117.640 118.700 0.010 0.000 2.244 272 N HA -0.204 4.537 4.740 0.002 0.000 0.183 272 N C 1.794 177.338 175.510 0.056 0.000 1.016 272 N CA 1.159 54.226 53.050 0.028 0.000 0.866 272 N CB -0.353 38.142 38.487 0.013 0.000 0.980 272 N HN 0.429 nan 8.380 nan 0.000 0.430 273 H N 0.405 119.447 119.070 -0.045 0.000 2.290 273 H HA -0.034 4.523 4.556 0.002 0.000 0.298 273 H C 2.050 177.363 175.328 -0.025 0.000 1.087 273 H CA 2.268 58.298 56.048 -0.029 0.000 1.291 273 H CB -0.611 29.119 29.762 -0.053 0.000 1.369 273 H HN 0.192 nan 8.280 nan 0.000 0.492 274 G N -0.538 108.247 108.800 -0.026 0.000 2.418 274 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 274 G HA3 -0.298 3.663 3.960 0.002 0.000 0.217 274 G C 1.561 176.391 174.900 -0.117 0.000 1.158 274 G CA 0.959 45.995 45.100 -0.107 0.000 0.771 274 G HN 0.514 nan 8.290 nan 0.000 0.545 275 D N 0.253 120.640 120.400 -0.021 0.000 2.097 275 D HA -0.093 4.548 4.640 0.002 0.000 0.195 275 D C 2.634 178.942 176.300 0.013 0.000 0.989 275 D CA 1.129 55.169 54.000 0.067 0.000 0.827 275 D CB -0.203 40.667 40.800 0.116 0.000 0.966 275 D HN 0.402 nan 8.370 nan 0.000 0.456 276 Q N -0.497 119.294 119.800 -0.014 0.000 2.084 276 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 276 Q C 2.446 178.405 176.000 -0.068 0.000 0.978 276 Q CA 0.965 56.757 55.803 -0.018 0.000 0.844 276 Q CB 0.032 28.765 28.738 -0.008 0.000 0.898 276 Q HN 0.421 nan 8.270 nan 0.000 0.426 277 I N 0.213 120.696 120.570 -0.145 0.000 2.353 277 I HA -0.225 3.946 4.170 0.002 0.000 0.248 277 I C 1.952 177.980 176.117 -0.147 0.000 1.119 277 I CA 0.745 61.958 61.300 -0.146 0.000 1.417 277 I CB -0.050 37.803 38.000 -0.244 0.000 1.078 277 I HN 0.196 nan 8.210 nan 0.000 0.421 278 L N 0.253 121.316 121.223 -0.267 0.000 2.201 278 L HA -0.203 4.139 4.340 0.002 0.000 0.212 278 L C 2.004 178.684 176.870 -0.316 0.000 1.105 278 L CA 0.947 55.530 54.840 -0.428 0.000 0.775 278 L CB -0.560 40.931 42.059 -0.945 0.000 0.913 278 L HN 0.263 nan 8.230 nan 0.000 0.440 279 D N -0.024 120.296 120.400 -0.134 0.000 2.117 279 D HA -0.174 4.467 4.640 0.002 0.000 0.197 279 D C 2.130 178.463 176.300 0.054 0.000 0.987 279 D CA 1.069 55.122 54.000 0.088 0.000 0.829 279 D CB 0.070 40.931 40.800 0.103 0.000 0.961 279 D HN 0.261 nan 8.370 nan 0.000 0.460 280 E N 0.486 120.696 120.200 0.017 0.000 2.152 280 E HA -0.047 4.304 4.350 0.002 0.000 0.192 280 E C 2.026 178.664 176.600 0.064 0.000 0.983 280 E CA 0.543 56.963 56.400 0.032 0.000 0.818 280 E CB -0.197 29.515 29.700 0.020 0.000 0.758 280 E HN 0.210 nan 8.360 nan 0.000 0.467 281 A N 1.438 124.307 122.820 0.082 0.000 1.898 281 A HA -0.178 4.143 4.320 0.002 0.000 0.216 281 A C 1.980 179.715 177.584 0.250 0.000 1.181 281 A CA 1.602 53.763 52.037 0.206 0.000 0.620 281 A CB -0.652 18.437 19.000 0.148 0.000 0.819 281 A HN 0.205 nan 8.150 nan 0.000 0.442 282 N N -0.212 118.588 118.700 0.166 0.000 2.166 282 N HA -0.121 4.620 4.740 0.002 0.000 0.186 282 N C 1.704 177.301 175.510 0.145 0.000 1.019 282 N CA 1.621 54.786 53.050 0.191 0.000 0.856 282 N CB -0.154 38.465 38.487 0.219 0.000 0.993 282 N HN 0.526 nan 8.380 nan 0.000 0.426 283 K N 0.349 120.806 120.400 0.096 0.000 2.025 283 K HA 0.008 4.329 4.320 0.002 0.000 0.207 283 K C 2.109 178.704 176.600 -0.009 0.000 1.049 283 K CA 1.213 57.527 56.287 0.046 0.000 0.933 283 K CB -0.179 32.340 32.500 0.031 0.000 0.714 283 K HN 0.147 nan 8.250 nan 0.000 0.438 284 A N 0.662 123.444 122.820 -0.062 0.000 1.933 284 A HA -0.122 4.199 4.320 0.002 0.000 0.218 284 A C 1.476 178.784 177.584 -0.459 0.000 1.175 284 A CA 1.382 53.243 52.037 -0.294 0.000 0.628 284 A CB -0.435 18.304 19.000 -0.435 0.000 0.814 284 A HN 0.258 nan 8.150 nan 0.000 0.444 285 F N -1.185 118.790 119.950 0.042 0.000 2.639 285 F HA 0.338 4.866 4.527 0.001 0.000 0.302 285 F C 0.366 176.185 175.800 0.031 0.000 1.097 285 F CA -1.115 56.908 58.000 0.038 0.000 1.294 285 F CB -0.062 38.966 39.000 0.046 0.000 1.027 285 F HN 0.076 nan 8.300 nan 0.000 0.550 286 L N 1.179 122.477 121.223 0.126 0.000 2.640 286 L HA 0.275 4.616 4.340 0.002 0.000 0.280 286 L C 1.264 178.176 176.870 0.070 0.000 1.229 286 L CA 1.077 55.972 54.840 0.091 0.000 0.919 286 L CB -0.041 42.050 42.059 0.054 0.000 1.168 286 L HN 0.514 nan 8.230 nan 0.000 0.496 287 G N 2.288 111.125 108.800 0.061 0.000 2.225 287 G HA2 -0.287 3.674 3.960 0.002 0.000 0.254 287 G HA3 -0.287 3.674 3.960 0.002 0.000 0.254 287 G C 0.558 175.491 174.900 0.054 0.000 0.988 287 G CA 0.088 45.213 45.100 0.042 0.000 0.625 287 G HN 0.851 nan 8.290 nan 0.000 0.527 288 C N 1.306 120.663 119.300 0.095 0.000 2.605 288 C HA 0.467 4.928 4.460 0.002 0.000 0.404 288 C C 1.262 176.299 174.990 0.077 0.000 1.284 288 C CA -0.249 58.834 59.018 0.108 0.000 2.199 288 C CB 0.864 28.730 27.740 0.210 0.000 2.647 288 C HN 0.431 nan 8.230 nan 0.000 0.604 289 K N 2.111 122.547 120.400 0.060 0.000 2.278 289 K HA 0.369 4.690 4.320 0.002 0.000 0.237 289 K C -0.214 176.412 176.600 0.042 0.000 1.229 289 K CA 0.056 56.369 56.287 0.043 0.000 1.155 289 K CB -0.176 32.346 32.500 0.036 0.000 1.590 289 K HN 0.632 nan 8.250 nan 0.000 0.290 290 V N -2.320 117.613 119.914 0.032 0.000 3.188 290 V HA 0.503 4.624 4.120 0.002 0.000 0.305 290 V C -1.147 174.942 176.094 -0.008 0.000 1.232 290 V CA -1.311 60.988 62.300 -0.002 0.000 1.043 290 V CB 2.132 33.912 31.823 -0.072 0.000 1.068 290 V HN 0.212 nan 8.190 nan 0.000 0.439 291 K N 1.704 122.094 120.400 -0.016 0.000 2.221 291 K HA 0.759 5.081 4.320 0.002 0.000 0.243 291 K C -1.264 175.303 176.600 -0.056 0.000 0.968 291 K CA -0.810 55.474 56.287 -0.006 0.000 0.846 291 K CB 2.320 34.843 32.500 0.038 0.000 1.141 291 K HN 0.650 nan 8.250 nan 0.000 0.434 292 L N 1.365 122.569 121.223 -0.031 0.000 2.360 292 L HA 0.703 5.044 4.340 0.002 0.000 0.271 292 L C -0.264 176.583 176.870 -0.039 0.000 1.057 292 L CA -0.637 54.168 54.840 -0.058 0.000 0.803 292 L CB 1.648 43.700 42.059 -0.012 0.000 1.207 292 L HN 0.748 nan 8.230 nan 0.000 0.445 293 A N 2.849 125.634 122.820 -0.059 0.000 2.606 293 A HA 0.854 5.175 4.320 0.002 0.000 0.293 293 A C -1.131 176.424 177.584 -0.047 0.000 1.082 293 A CA -0.502 51.514 52.037 -0.034 0.000 0.685 293 A CB 1.931 20.920 19.000 -0.019 0.000 1.284 293 A HN 0.702 nan 8.150 nan 0.000 0.408 294 I N -2.090 118.464 120.570 -0.026 0.000 3.042 294 I HA 0.724 4.895 4.170 0.002 0.000 0.310 294 I C -0.886 175.228 176.117 -0.006 0.000 1.117 294 I CA -1.008 60.274 61.300 -0.030 0.000 1.003 294 I CB 2.392 40.377 38.000 -0.025 0.000 1.228 294 I HN 0.467 nan 8.210 nan 0.000 0.443 295 K N 2.882 123.274 120.400 -0.012 0.000 2.244 295 K HA 0.679 5.001 4.320 0.002 0.000 0.260 295 K C -1.398 175.230 176.600 0.048 0.000 0.951 295 K CA -0.853 55.438 56.287 0.006 0.000 0.826 295 K CB 2.703 35.182 32.500 -0.035 0.000 1.108 295 K HN 0.437 nan 8.250 nan 0.000 0.433 296 V N 1.775 121.746 119.914 0.094 0.000 2.448 296 V HA 0.168 4.289 4.120 0.002 0.000 0.295 296 V C 0.121 176.278 176.094 0.105 0.000 1.025 296 V CA -0.676 61.721 62.300 0.162 0.000 0.859 296 V CB 1.709 33.634 31.823 0.170 0.000 0.988 296 V HN 0.807 nan 8.190 nan 0.000 0.431 297 S N 3.388 119.206 115.700 0.197 0.000 2.580 297 S HA 0.475 4.946 4.470 0.002 0.000 0.274 297 S C 0.564 175.158 174.600 -0.010 0.000 1.329 297 S CA -0.028 58.235 58.200 0.106 0.000 1.036 297 S CB 0.853 64.227 63.200 0.289 0.000 0.919 297 S HN 1.073 nan 8.310 nan 0.000 0.515 298 G N 4.374 113.013 108.800 -0.268 0.000 2.571 298 G HA2 0.449 4.410 3.960 0.002 0.000 0.327 298 G HA3 0.449 4.410 3.960 0.002 0.000 0.327 298 G C -0.197 174.673 174.900 -0.051 0.000 1.008 298 G CA -0.502 44.422 45.100 -0.295 0.000 1.136 298 G HN 0.684 nan 8.290 nan 0.000 0.444 299 I N 4.299 124.819 120.570 -0.082 0.000 2.257 299 I HA 0.113 4.284 4.170 0.002 0.000 0.290 299 I C 1.141 177.024 176.117 -0.390 0.000 1.137 299 I CA -0.589 60.345 61.300 -0.609 0.000 1.255 299 I CB -0.271 37.446 38.000 -0.472 0.000 1.485 299 I HN 0.754 nan 8.210 nan 0.000 0.534 300 H N 2.942 121.970 119.070 -0.071 0.000 2.535 300 H HA -0.001 4.556 4.556 0.002 0.000 0.273 300 H C 0.321 175.791 175.328 0.237 0.000 0.983 300 H CA -0.540 55.578 56.048 0.116 0.000 1.238 300 H CB -0.492 29.348 29.762 0.130 0.000 1.412 300 H HN 0.527 nan 8.280 nan 0.000 0.562 301 W N -0.345 120.852 121.300 -0.172 0.000 2.238 301 W HA 0.296 4.957 4.660 0.002 0.000 0.321 301 W C -0.469 175.960 176.519 -0.150 0.000 1.293 301 W CA -1.259 55.938 57.345 -0.247 0.000 1.204 301 W CB 0.218 29.387 29.460 -0.485 0.000 1.167 301 W HN 0.330 nan 8.180 nan 0.000 0.553 302 W N 0.552 121.927 121.300 0.125 0.000 2.046 302 W HA -0.373 4.288 4.660 0.001 0.000 0.263 302 W C 1.405 177.835 176.519 -0.148 0.000 1.048 302 W CA 0.553 57.872 57.345 -0.044 0.000 0.474 302 W CB -2.298 27.085 29.460 -0.128 0.000 2.069 302 W HN 0.696 nan 8.180 nan 0.000 1.264 303 Y N 1.417 121.701 120.300 -0.026 0.000 2.333 303 Y HA -0.095 4.456 4.550 0.002 0.000 0.290 303 Y C 2.053 177.780 175.900 -0.288 0.000 1.144 303 Y CA 2.255 60.270 58.100 -0.142 0.000 1.228 303 Y CB -0.085 38.418 38.460 0.072 0.000 0.985 303 Y HN -0.055 nan 8.280 nan 0.000 0.542 304 K N 0.496 120.910 120.400 0.024 0.000 2.505 304 K HA 0.113 4.434 4.320 0.002 0.000 0.192 304 K C -0.209 176.367 176.600 -0.040 0.000 1.025 304 K CA 0.380 56.672 56.287 0.007 0.000 1.086 304 K CB 0.060 32.615 32.500 0.091 0.000 0.840 304 K HN 0.160 nan 8.250 nan 0.000 0.514 305 V N -1.460 118.394 119.914 -0.098 0.000 2.815 305 V HA 0.178 4.299 4.120 0.002 0.000 0.314 305 V C 1.133 177.164 176.094 -0.106 0.000 1.064 305 V CA -0.940 61.347 62.300 -0.021 0.000 0.952 305 V CB 1.871 33.755 31.823 0.102 0.000 1.020 305 V HN 0.231 nan 8.190 nan 0.000 0.439 306 E N 2.328 122.551 120.200 0.038 0.000 2.265 306 E HA -0.241 4.110 4.350 0.002 0.000 0.196 306 E C 1.176 177.941 176.600 0.275 0.000 0.996 306 E CA 1.784 58.283 56.400 0.165 0.000 0.832 306 E CB -0.335 29.477 29.700 0.186 0.000 0.756 306 E HN 0.900 nan 8.360 nan 0.000 0.491 307 N N 0.725 119.474 118.700 0.082 0.000 2.416 307 N HA -0.174 4.567 4.740 0.002 0.000 0.177 307 N C -0.020 175.516 175.510 0.043 0.000 1.036 307 N CA 0.609 53.577 53.050 -0.136 0.000 0.901 307 N CB -0.610 37.627 38.487 -0.417 0.000 0.976 307 N HN 0.249 nan 8.380 nan 0.000 0.444 308 H N 0.230 119.266 119.070 -0.057 0.000 2.594 308 H HA -0.173 4.384 4.556 0.002 0.000 0.316 308 H C 1.478 176.739 175.328 -0.113 0.000 1.107 308 H CA 0.348 56.390 56.048 -0.009 0.000 1.133 308 H CB -1.175 28.605 29.762 0.030 0.000 1.459 308 H HN 0.531 nan 8.280 nan 0.000 0.411 309 A N 0.759 123.379 122.820 -0.333 0.000 1.896 309 A HA -0.203 4.119 4.320 0.002 0.000 0.220 309 A C 2.559 179.830 177.584 -0.522 0.000 1.206 309 A CA 2.599 54.081 52.037 -0.924 0.000 0.647 309 A CB -0.803 17.247 19.000 -1.582 0.000 0.828 309 A HN 0.664 nan 8.150 nan 0.000 0.455 310 A N -0.771 121.907 122.820 -0.236 0.000 1.933 310 A HA -0.164 4.157 4.320 0.002 0.000 0.218 310 A C 1.926 179.404 177.584 -0.176 0.000 1.175 310 A CA 1.747 53.658 52.037 -0.209 0.000 0.628 310 A CB -0.526 18.183 19.000 -0.486 0.000 0.814 310 A HN 0.673 nan 8.150 nan 0.000 0.444 311 E N -0.641 119.535 120.200 -0.040 0.000 2.072 311 E HA -0.155 4.196 4.350 0.002 0.000 0.191 311 E C 1.832 178.544 176.600 0.185 0.000 0.985 311 E CA 1.083 57.581 56.400 0.163 0.000 0.801 311 E CB -0.230 29.669 29.700 0.332 0.000 0.750 311 E HN 0.443 nan 8.360 nan 0.000 0.452 312 L N 0.692 122.035 121.223 0.199 0.000 2.017 312 L HA -0.189 4.152 4.340 0.002 0.000 0.208 312 L C 2.718 179.797 176.870 0.349 0.000 1.073 312 L CA 2.148 57.192 54.840 0.339 0.000 0.745 312 L CB -1.077 41.290 42.059 0.514 0.000 0.894 312 L HN 0.290 nan 8.230 nan 0.000 0.432 313 T N -3.829 110.743 114.554 0.030 0.000 2.962 313 T HA -0.057 4.294 4.350 0.002 0.000 0.270 313 T C 1.789 176.584 174.700 0.158 0.000 1.088 313 T CA 0.781 62.766 62.100 -0.191 0.000 1.127 313 T CB -0.447 68.113 68.868 -0.512 0.000 0.883 313 T HN 0.238 nan 8.240 nan 0.000 0.493 314 A N 0.964 123.838 122.820 0.089 0.000 2.119 314 A HA 0.536 4.857 4.320 0.002 0.000 0.216 314 A C 2.139 179.647 177.584 -0.127 0.000 1.152 314 A CA 0.897 52.929 52.037 -0.009 0.000 0.708 314 A CB -0.981 17.957 19.000 -0.103 0.000 0.805 314 A HN 1.368 nan 8.150 nan 0.000 0.460 315 G N -3.003 105.832 108.800 0.059 0.000 2.184 315 G HA2 -0.194 3.767 3.960 0.002 0.000 0.206 315 G HA3 -0.194 3.767 3.960 0.002 0.000 0.206 315 G C -0.262 174.592 174.900 -0.076 0.000 0.995 315 G CA 0.040 45.124 45.100 -0.027 0.000 0.651 315 G HN 0.360 nan 8.290 nan 0.000 0.511 316 Y N 0.859 121.245 120.300 0.143 0.000 2.504 316 Y HA 0.444 4.995 4.550 0.002 0.000 0.339 316 Y C 0.555 176.489 175.900 0.058 0.000 0.974 316 Y CA -2.005 56.092 58.100 -0.005 0.000 1.232 316 Y CB 0.215 38.648 38.460 -0.044 0.000 1.108 316 Y HN 0.294 nan 8.280 nan 0.000 0.509 317 Y N 4.370 124.696 120.300 0.043 0.000 2.603 317 Y HA 0.113 4.664 4.550 0.002 0.000 0.341 317 Y C -0.134 175.714 175.900 -0.086 0.000 1.272 317 Y CA -0.473 57.649 58.100 0.038 0.000 1.891 317 Y CB -0.195 38.291 38.460 0.044 0.000 1.910 317 Y HN 0.587 nan 8.280 nan 0.000 0.432 318 N N 4.326 123.031 118.700 0.009 0.000 2.417 318 N HA 0.466 5.207 4.740 0.002 0.000 0.274 318 N C -1.565 173.683 175.510 -0.437 0.000 0.987 318 N CA -0.266 52.625 53.050 -0.265 0.000 0.912 318 N CB 0.964 39.266 38.487 -0.309 0.000 1.177 318 N HN 0.525 nan 8.380 nan 0.000 0.490 319 L N 1.826 122.770 121.223 -0.465 0.000 2.250 319 L HA 0.509 4.850 4.340 0.002 0.000 0.252 319 L C 0.970 177.626 176.870 -0.357 0.000 1.054 319 L CA -1.063 53.502 54.840 -0.458 0.000 0.856 319 L CB 1.125 43.124 42.059 -0.099 0.000 1.443 319 L HN 0.436 nan 8.230 nan 0.000 0.427 320 N N 0.706 119.346 118.700 -0.100 0.000 2.381 320 N HA -0.113 4.628 4.740 0.002 0.000 0.182 320 N C 0.307 175.792 175.510 -0.042 0.000 1.025 320 N CA 0.943 53.983 53.050 -0.017 0.000 0.888 320 N CB -0.188 38.342 38.487 0.071 0.000 0.965 320 N HN 0.609 nan 8.380 nan 0.000 0.438 321 D N -1.178 119.186 120.400 -0.060 0.000 2.571 321 D HA 0.106 4.747 4.640 0.002 0.000 0.239 321 D C -0.042 176.192 176.300 -0.109 0.000 1.267 321 D CA -0.235 53.728 54.000 -0.062 0.000 0.823 321 D CB 0.187 40.965 40.800 -0.037 0.000 1.056 321 D HN -0.007 nan 8.370 nan 0.000 0.494 322 R N 0.737 121.139 120.500 -0.163 0.000 2.518 322 R HA 0.148 4.489 4.340 0.002 0.000 0.287 322 R C -1.809 174.353 176.300 -0.229 0.000 1.135 322 R CA -0.480 55.484 56.100 -0.226 0.000 0.967 322 R CB 1.166 31.239 30.300 -0.378 0.000 1.212 322 R HN -0.146 nan 8.270 nan 0.000 0.422 323 D N 3.061 123.361 120.400 -0.165 0.000 2.336 323 D HA 0.127 4.768 4.640 0.002 0.000 0.249 323 D C 0.720 176.905 176.300 -0.192 0.000 1.213 323 D CA 0.350 54.270 54.000 -0.133 0.000 0.870 323 D CB 1.443 42.206 40.800 -0.062 0.000 1.076 323 D HN 0.825 nan 8.370 nan 0.000 0.483 324 G N 2.693 111.303 108.800 -0.316 0.000 2.985 324 G HA2 -0.142 3.819 3.960 0.002 0.000 0.209 324 G HA3 -0.142 3.819 3.960 0.002 0.000 0.209 324 G C 0.629 175.207 174.900 -0.536 0.000 1.165 324 G CA 0.273 45.127 45.100 -0.410 0.000 0.776 324 G HN 0.466 nan 8.290 nan 0.000 0.541 325 Y N -0.839 119.415 120.300 -0.077 0.000 2.558 325 Y HA 0.299 4.850 4.550 0.002 0.000 0.273 325 Y C 2.556 178.391 175.900 -0.109 0.000 1.100 325 Y CA -0.241 57.778 58.100 -0.135 0.000 1.276 325 Y CB -0.014 38.299 38.460 -0.245 0.000 1.196 325 Y HN 0.056 nan 8.280 nan 0.000 0.527 326 R N 0.670 121.193 120.500 0.037 0.000 2.127 326 R HA -0.108 4.233 4.340 0.002 0.000 0.238 326 R C -1.079 175.222 176.300 0.001 0.000 1.134 326 R CA 1.452 57.559 56.100 0.011 0.000 0.975 326 R CB -0.998 29.305 30.300 0.005 0.000 0.865 326 R HN 0.212 nan 8.270 nan 0.000 0.447 327 P HA -0.109 nan 4.420 nan 0.000 0.219 327 P C 0.861 178.166 177.300 0.009 0.000 1.150 327 P CA 1.197 64.293 63.100 -0.007 0.000 0.814 327 P CB 0.055 31.745 31.700 -0.017 0.000 0.787 328 I N -0.660 119.921 120.570 0.020 0.000 2.202 328 I HA -0.238 3.934 4.170 0.002 0.000 0.242 328 I C 2.304 178.436 176.117 0.024 0.000 1.091 328 I CA 1.450 62.771 61.300 0.036 0.000 1.368 328 I CB -0.866 37.172 38.000 0.063 0.000 1.058 328 I HN -0.084 nan 8.210 nan 0.000 0.410 329 A N 0.860 123.686 122.820 0.010 0.000 1.902 329 A HA -0.255 4.066 4.320 0.002 0.000 0.217 329 A C 2.438 180.024 177.584 0.002 0.000 1.181 329 A CA 1.880 53.916 52.037 -0.003 0.000 0.623 329 A CB -0.669 18.321 19.000 -0.018 0.000 0.818 329 A HN 0.365 nan 8.150 nan 0.000 0.443 330 R N -1.103 119.399 120.500 0.003 0.000 2.081 330 R HA -0.116 4.225 4.340 0.002 0.000 0.235 330 R C 2.232 178.524 176.300 -0.012 0.000 1.131 330 R CA 1.669 57.766 56.100 -0.004 0.000 0.960 330 R CB -0.294 30.003 30.300 -0.004 0.000 0.856 330 R HN 0.507 nan 8.270 nan 0.000 0.436 331 M N 0.766 120.370 119.600 0.007 0.000 2.159 331 M HA -0.150 4.331 4.480 0.002 0.000 0.263 331 M C 1.772 178.107 176.300 0.059 0.000 1.063 331 M CA 1.672 56.987 55.300 0.026 0.000 1.110 331 M CB -0.331 32.299 32.600 0.050 0.000 1.374 331 M HN 0.306 nan 8.290 nan 0.000 0.411 332 L N 0.313 121.570 121.223 0.057 0.000 2.201 332 L HA -0.174 4.167 4.340 0.002 0.000 0.212 332 L C 2.640 179.510 176.870 -0.000 0.000 1.105 332 L CA 1.279 56.165 54.840 0.076 0.000 0.775 332 L CB -0.803 41.277 42.059 0.036 0.000 0.913 332 L HN 0.445 nan 8.230 nan 0.000 0.440 333 S N 1.169 116.837 115.700 -0.053 0.000 2.370 333 S HA -0.274 4.197 4.470 0.002 0.000 0.226 333 S C 2.017 176.453 174.600 -0.274 0.000 1.033 333 S CA 1.391 59.525 58.200 -0.110 0.000 1.011 333 S CB -0.594 62.564 63.200 -0.070 0.000 0.852 333 S HN 0.583 nan 8.310 nan 0.000 0.457 334 R N 0.589 120.893 120.500 -0.327 0.000 2.237 334 R HA -0.000 4.341 4.340 0.002 0.000 0.219 334 R C 1.454 177.291 176.300 -0.771 0.000 1.080 334 R CA 1.534 57.325 56.100 -0.514 0.000 0.995 334 R CB -0.751 29.270 30.300 -0.464 0.000 0.875 334 R HN 0.536 nan 8.270 nan 0.000 0.462 335 H N 0.128 118.988 119.070 -0.350 0.000 2.586 335 H HA 0.097 4.654 4.556 0.002 0.000 0.273 335 H C -0.263 174.966 175.328 -0.164 0.000 0.997 335 H CA 0.408 56.323 56.048 -0.222 0.000 1.177 335 H CB 0.090 29.811 29.762 -0.069 0.000 1.471 335 H HN 0.481 nan 8.280 nan 0.000 0.538 336 H N -0.921 118.177 119.070 0.046 0.000 2.820 336 H HA -0.113 4.444 4.556 0.002 0.000 0.295 336 H C 0.423 175.748 175.328 -0.005 0.000 1.187 336 H CA 0.379 56.428 56.048 0.001 0.000 1.144 336 H CB -1.757 28.000 29.762 -0.008 0.000 1.354 336 H HN 0.479 nan 8.280 nan 0.000 0.395 337 A N 0.350 123.212 122.820 0.069 0.000 2.293 337 A HA 0.659 4.980 4.320 0.002 0.000 0.302 337 A C 0.510 178.089 177.584 -0.008 0.000 1.119 337 A CA -0.599 51.460 52.037 0.037 0.000 0.823 337 A CB 0.827 19.855 19.000 0.046 0.000 1.097 337 A HN 0.330 nan 8.150 nan 0.000 0.491 338 I N 1.021 121.581 120.570 -0.018 0.000 2.396 338 I HA 0.232 4.403 4.170 0.002 0.000 0.292 338 I C -0.163 175.962 176.117 0.013 0.000 0.999 338 I CA -0.145 61.147 61.300 -0.013 0.000 1.310 338 I CB 1.314 39.328 38.000 0.023 0.000 1.404 338 I HN 0.544 nan 8.210 nan 0.000 0.496 339 L N 7.207 128.440 121.223 0.017 0.000 2.255 339 L HA 0.340 4.681 4.340 0.002 0.000 0.289 339 L C -0.115 176.793 176.870 0.063 0.000 1.046 339 L CA -0.160 54.692 54.840 0.021 0.000 0.816 339 L CB 0.322 42.367 42.059 -0.024 0.000 1.197 339 L HN 0.655 nan 8.230 nan 0.000 0.427 340 N N 4.448 123.195 118.700 0.078 0.000 2.462 340 N HA 0.210 4.951 4.740 0.002 0.000 0.242 340 N C -1.246 174.348 175.510 0.139 0.000 1.010 340 N CA -0.562 52.551 53.050 0.105 0.000 0.939 340 N CB 0.614 39.139 38.487 0.065 0.000 1.127 340 N HN 0.389 nan 8.380 nan 0.000 0.509 341 F N 3.302 123.232 119.950 -0.034 0.000 2.458 341 F HA 0.670 5.199 4.527 0.002 0.000 0.330 341 F C 0.132 175.909 175.800 -0.037 0.000 1.082 341 F CA -0.646 57.308 58.000 -0.075 0.000 0.995 341 F CB 1.431 40.344 39.000 -0.146 0.000 1.170 341 F HN 0.472 nan 8.300 nan 0.000 0.478 342 A N 1.782 124.078 122.820 -0.873 0.000 2.517 342 A HA 0.517 4.838 4.320 0.002 0.000 0.280 342 A C 0.504 177.748 177.584 -0.567 0.000 1.353 342 A CA 0.120 51.826 52.037 -0.552 0.000 0.907 342 A CB -0.346 18.410 19.000 -0.406 0.000 1.495 342 A HN 1.239 nan 8.150 nan 0.000 0.506 343 C N -2.162 116.961 119.300 -0.295 0.000 4.392 343 C HA -0.130 4.331 4.460 0.002 0.000 0.280 343 C C 1.688 176.623 174.990 -0.092 0.000 1.381 343 C CA 0.522 59.428 59.018 -0.187 0.000 1.871 343 C CB -2.994 24.635 27.740 -0.185 0.000 1.323 343 C HN 0.657 nan 8.230 nan 0.000 0.772 344 L N 1.133 122.334 121.223 -0.038 0.000 2.353 344 L HA -0.140 4.201 4.340 0.002 0.000 0.220 344 L C 2.600 179.488 176.870 0.029 0.000 1.133 344 L CA 2.164 57.038 54.840 0.056 0.000 0.798 344 L CB -0.350 41.778 42.059 0.116 0.000 0.922 344 L HN 0.704 nan 8.230 nan 0.000 0.445 345 E N 0.215 120.388 120.200 -0.045 0.000 2.415 345 E HA 0.003 4.354 4.350 0.002 0.000 0.197 345 E C 0.796 177.332 176.600 -0.108 0.000 1.007 345 E CA 0.005 56.355 56.400 -0.084 0.000 0.890 345 E CB 0.147 29.755 29.700 -0.152 0.000 0.891 345 E HN 0.378 nan 8.360 nan 0.000 0.496 346 M N 1.501 121.025 119.600 -0.127 0.000 2.250 346 M HA 0.334 4.815 4.480 0.002 0.000 0.344 346 M C 0.296 176.520 176.300 -0.127 0.000 1.150 346 M CA 0.089 55.290 55.300 -0.165 0.000 1.147 346 M CB 1.073 33.514 32.600 -0.265 0.000 1.498 346 M HN -0.224 nan 8.290 nan 0.000 0.461 347 R N 0.950 121.376 120.500 -0.124 0.000 2.670 347 R HA 0.221 4.562 4.340 0.002 0.000 0.289 347 R C -0.184 176.057 176.300 -0.098 0.000 0.965 347 R CA -0.876 55.172 56.100 -0.086 0.000 0.899 347 R CB 1.597 31.865 30.300 -0.053 0.000 1.173 347 R HN 0.645 nan 8.270 nan 0.000 0.456 348 D N 0.606 120.961 120.400 -0.076 0.000 2.133 348 D HA -0.199 4.442 4.640 0.002 0.000 0.195 348 D C 1.705 177.981 176.300 -0.040 0.000 0.997 348 D CA 2.137 56.104 54.000 -0.056 0.000 0.840 348 D CB -0.097 40.687 40.800 -0.028 0.000 0.947 348 D HN 0.554 nan 8.370 nan 0.000 0.452 349 S N 0.266 115.946 115.700 -0.033 0.000 2.465 349 S HA -0.169 4.302 4.470 0.002 0.000 0.241 349 S C 1.491 176.070 174.600 -0.035 0.000 1.000 349 S CA 0.790 58.975 58.200 -0.025 0.000 0.964 349 S CB -0.405 62.784 63.200 -0.019 0.000 0.763 349 S HN 0.384 nan 8.310 nan 0.000 0.512 350 E N 0.673 120.839 120.200 -0.056 0.000 2.478 350 E HA 0.089 4.440 4.350 0.002 0.000 0.194 350 E C 0.095 176.657 176.600 -0.064 0.000 1.045 350 E CA 0.153 56.512 56.400 -0.068 0.000 0.868 350 E CB 0.090 29.731 29.700 -0.099 0.000 0.885 350 E HN 0.550 nan 8.360 nan 0.000 0.505 351 Q N 1.521 121.298 119.800 -0.039 0.000 2.235 351 Q HA 0.290 4.631 4.340 0.002 0.000 0.256 351 Q C -2.184 173.836 176.000 0.034 0.000 0.951 351 Q CA -2.461 53.355 55.803 0.021 0.000 0.890 351 Q CB 0.545 29.329 28.738 0.077 0.000 1.279 351 Q HN 0.019 nan 8.270 nan 0.000 0.444 352 P HA -0.014 nan 4.420 nan 0.000 0.268 352 P C 0.543 177.830 177.300 -0.022 0.000 1.205 352 P CA 0.130 63.238 63.100 0.014 0.000 0.771 352 P CB 0.759 32.469 31.700 0.016 0.000 0.858 353 S N 1.768 117.452 115.700 -0.028 0.000 2.383 353 S HA -0.221 4.250 4.470 0.002 0.000 0.229 353 S C 1.264 175.822 174.600 -0.070 0.000 1.030 353 S CA 1.510 59.690 58.200 -0.034 0.000 1.002 353 S CB -1.072 62.120 63.200 -0.014 0.000 0.829 353 S HN 0.609 nan 8.310 nan 0.000 0.467 354 D N 2.054 122.402 120.400 -0.086 0.000 2.392 354 D HA 0.128 4.769 4.640 0.002 0.000 0.228 354 D C 1.424 177.531 176.300 -0.321 0.000 1.003 354 D CA 0.860 54.794 54.000 -0.111 0.000 0.917 354 D CB -0.359 40.402 40.800 -0.064 0.000 0.890 354 D HN 0.591 nan 8.370 nan 0.000 0.532 355 A N 0.240 122.813 122.820 -0.412 0.000 2.238 355 A HA 0.069 4.390 4.320 0.002 0.000 0.210 355 A C 0.770 177.883 177.584 -0.784 0.000 1.179 355 A CA -0.215 51.354 52.037 -0.780 0.000 0.827 355 A CB -0.168 18.509 19.000 -0.539 0.000 0.856 355 A HN -0.003 nan 8.150 nan 0.000 0.488 356 K N 0.606 120.779 120.400 -0.378 0.000 3.278 356 K HA -0.145 4.176 4.320 0.002 0.000 0.270 356 K C 0.060 176.624 176.600 -0.060 0.000 0.955 356 K CA 1.005 57.200 56.287 -0.154 0.000 0.723 356 K CB -2.252 30.223 32.500 -0.043 0.000 1.382 356 K HN 0.533 nan 8.250 nan 0.000 0.461 357 S N -0.424 115.286 115.700 0.016 0.000 2.513 357 S HA 0.560 5.031 4.470 0.002 0.000 0.276 357 S C 0.781 175.470 174.600 0.148 0.000 1.254 357 S CA 0.176 58.492 58.200 0.193 0.000 1.053 357 S CB 1.181 64.592 63.200 0.352 0.000 0.958 357 S HN 0.445 nan 8.310 nan 0.000 0.491 358 G N 5.352 114.251 108.800 0.165 0.000 4.956 358 G HA2 0.336 4.298 3.960 0.002 0.000 0.290 358 G HA3 0.336 4.298 3.960 0.002 0.000 0.290 358 G C -1.612 173.169 174.900 -0.198 0.000 1.352 358 G CA -0.939 44.169 45.100 0.014 0.000 0.983 358 G HN 0.606 nan 8.290 nan 0.000 0.581 359 P HA -0.207 nan 4.420 nan 0.000 0.216 359 P C 1.454 178.632 177.300 -0.203 0.000 1.150 359 P CA 1.089 64.084 63.100 -0.175 0.000 0.837 359 P CB 0.509 32.029 31.700 -0.300 0.000 0.786 360 Q N 0.036 119.723 119.800 -0.188 0.000 2.050 360 Q HA -0.187 4.155 4.340 0.002 0.000 0.202 360 Q C 2.244 178.059 176.000 -0.310 0.000 0.980 360 Q CA 1.642 57.326 55.803 -0.198 0.000 0.840 360 Q CB -0.372 28.285 28.738 -0.135 0.000 0.898 360 Q HN 0.322 nan 8.270 nan 0.000 0.424 361 E N 0.516 120.537 120.200 -0.299 0.000 2.106 361 E HA -0.165 4.186 4.350 0.002 0.000 0.192 361 E C 1.730 178.059 176.600 -0.452 0.000 0.984 361 E CA 0.556 56.775 56.400 -0.302 0.000 0.806 361 E CB -0.124 29.534 29.700 -0.071 0.000 0.750 361 E HN 0.142 nan 8.360 nan 0.000 0.458 362 L N 0.247 121.029 121.223 -0.735 0.000 2.017 362 L HA -0.152 4.189 4.340 0.002 0.000 0.208 362 L C 2.053 178.665 176.870 -0.431 0.000 1.073 362 L CA 1.468 55.895 54.840 -0.688 0.000 0.745 362 L CB -0.489 41.219 42.059 -0.585 0.000 0.894 362 L HN 0.015 nan 8.230 nan 0.000 0.432 363 V N -0.222 119.535 119.914 -0.261 0.000 2.287 363 V HA -0.361 3.760 4.120 0.002 0.000 0.248 363 V C 2.633 178.480 176.094 -0.411 0.000 1.053 363 V CA 2.142 64.335 62.300 -0.177 0.000 1.027 363 V CB -0.723 31.095 31.823 -0.008 0.000 0.646 363 V HN 0.679 nan 8.190 nan 0.000 0.447 364 Q N -0.523 118.899 119.800 -0.629 0.000 2.135 364 Q HA -0.302 4.039 4.340 0.002 0.000 0.204 364 Q C 2.375 178.101 176.000 -0.457 0.000 0.981 364 Q CA 2.221 57.437 55.803 -0.978 0.000 0.856 364 Q CB -0.131 27.944 28.738 -1.106 0.000 0.902 364 Q HN 0.740 nan 8.270 nan 0.000 0.425 365 Q N -0.500 119.100 119.800 -0.333 0.000 2.016 365 Q HA -0.143 4.198 4.340 0.002 0.000 0.200 365 Q C 2.088 177.933 176.000 -0.257 0.000 0.978 365 Q CA 1.756 57.452 55.803 -0.179 0.000 0.833 365 Q CB 0.102 28.817 28.738 -0.039 0.000 0.895 365 Q HN 0.344 nan 8.270 nan 0.000 0.427 366 V N 0.995 120.596 119.914 -0.522 0.000 2.295 366 V HA -0.273 3.848 4.120 0.002 0.000 0.246 366 V C 2.353 178.122 176.094 -0.542 0.000 1.049 366 V CA 1.350 63.229 62.300 -0.701 0.000 1.024 366 V CB -0.541 30.372 31.823 -1.517 0.000 0.648 366 V HN 0.309 nan 8.190 nan 0.000 0.447 367 L N 0.008 120.905 121.223 -0.543 0.000 2.046 367 L HA -0.127 4.214 4.340 0.002 0.000 0.208 367 L C 2.634 179.064 176.870 -0.733 0.000 1.077 367 L CA 1.939 56.330 54.840 -0.748 0.000 0.747 367 L CB -1.027 40.653 42.059 -0.631 0.000 0.896 367 L HN 0.249 nan 8.230 nan 0.000 0.432 368 S N -0.502 115.112 115.700 -0.144 0.000 2.368 368 S HA -0.146 4.325 4.470 0.002 0.000 0.225 368 S C 2.054 176.799 174.600 0.242 0.000 1.030 368 S CA 1.193 59.613 58.200 0.367 0.000 0.999 368 S CB -0.822 62.637 63.200 0.432 0.000 0.844 368 S HN 0.602 nan 8.310 nan 0.000 0.459 369 G N 1.110 109.922 108.800 0.020 0.000 2.422 369 G HA2 -0.060 3.901 3.960 0.002 0.000 0.218 369 G HA3 -0.060 3.901 3.960 0.002 0.000 0.218 369 G C 1.415 176.320 174.900 0.008 0.000 1.146 369 G CA 0.965 46.077 45.100 0.021 0.000 0.769 369 G HN 0.561 nan 8.290 nan 0.000 0.547 370 G N 0.041 108.764 108.800 -0.129 0.000 2.421 370 G HA2 -0.174 3.787 3.960 0.002 0.000 0.216 370 G HA3 -0.174 3.787 3.960 0.002 0.000 0.216 370 G C 1.582 176.509 174.900 0.045 0.000 1.171 370 G CA 0.884 45.907 45.100 -0.127 0.000 0.775 370 G HN 0.386 nan 8.290 nan 0.000 0.543 371 W N 0.771 122.129 121.300 0.095 0.000 2.402 371 W HA 0.077 4.738 4.660 0.002 0.000 0.286 371 W C 2.597 179.223 176.519 0.179 0.000 1.221 371 W CA 0.677 58.065 57.345 0.072 0.000 1.257 371 W CB -0.704 28.699 29.460 -0.095 0.000 1.120 371 W HN 0.203 nan 8.180 nan 0.000 0.551 372 R N 1.316 122.102 120.500 0.477 0.000 2.120 372 R HA -0.138 4.203 4.340 0.002 0.000 0.234 372 R C 1.493 177.910 176.300 0.195 0.000 1.123 372 R CA 1.536 57.840 56.100 0.340 0.000 0.975 372 R CB -0.540 29.898 30.300 0.230 0.000 0.866 372 R HN -0.119 nan 8.270 nan 0.000 0.446 373 E N 0.492 120.782 120.200 0.150 0.000 2.465 373 E HA -0.005 4.346 4.350 0.002 0.000 0.191 373 E C -0.340 176.314 176.600 0.089 0.000 1.053 373 E CA 0.349 56.803 56.400 0.090 0.000 0.869 373 E CB -0.076 29.654 29.700 0.050 0.000 0.977 373 E HN 0.290 nan 8.360 nan 0.000 0.483 374 D N 0.609 121.091 120.400 0.136 0.000 2.716 374 D HA -0.189 4.452 4.640 0.002 0.000 0.239 374 D C -0.399 175.951 176.300 0.083 0.000 1.125 374 D CA 0.538 54.608 54.000 0.116 0.000 0.681 374 D CB -1.535 39.312 40.800 0.078 0.000 1.070 374 D HN 0.428 nan 8.370 nan 0.000 0.432 375 I N -3.539 117.090 120.570 0.099 0.000 3.067 375 I HA 0.630 4.801 4.170 0.002 0.000 0.312 375 I C 0.193 176.353 176.117 0.073 0.000 1.073 375 I CA -1.342 59.983 61.300 0.042 0.000 1.016 375 I CB 1.615 39.621 38.000 0.010 0.000 1.227 375 I HN -0.210 nan 8.210 nan 0.000 0.456 376 R N 1.900 122.382 120.500 -0.031 0.000 2.357 376 R HA 0.656 4.997 4.340 0.002 0.000 0.296 376 R C -1.213 175.120 176.300 0.055 0.000 1.052 376 R CA -0.726 55.351 56.100 -0.039 0.000 0.988 376 R CB 1.706 31.726 30.300 -0.468 0.000 1.025 376 R HN 0.481 nan 8.270 nan 0.000 0.469 377 V N 2.224 122.255 119.914 0.195 0.000 2.487 377 V HA 0.621 4.742 4.120 0.002 0.000 0.298 377 V C -0.133 176.116 176.094 0.258 0.000 1.028 377 V CA -0.628 61.738 62.300 0.110 0.000 0.860 377 V CB 1.484 33.206 31.823 -0.169 0.000 0.991 377 V HN 0.983 nan 8.190 nan 0.000 0.427 378 A N 3.344 126.301 122.820 0.228 0.000 2.414 378 A HA 1.095 5.416 4.320 0.002 0.000 0.278 378 A C 0.115 177.830 177.584 0.218 0.000 1.228 378 A CA -0.180 52.025 52.037 0.280 0.000 0.857 378 A CB 1.985 21.166 19.000 0.303 0.000 1.389 378 A HN 1.414 nan 8.150 nan 0.000 0.452 379 G N -1.386 107.545 108.800 0.217 0.000 2.548 379 G HA2 0.593 4.554 3.960 0.002 0.000 0.301 379 G HA3 0.593 4.554 3.960 0.002 0.000 0.301 379 G C -1.816 173.173 174.900 0.148 0.000 1.349 379 G CA -0.543 44.658 45.100 0.169 0.000 0.792 379 G HN 0.747 nan 8.290 nan 0.000 0.481 380 E N -0.225 120.020 120.200 0.076 0.000 2.413 380 E HA 0.285 4.636 4.350 0.002 0.000 0.277 380 E C -0.938 175.655 176.600 -0.010 0.000 0.958 380 E CA -1.128 55.307 56.400 0.057 0.000 0.779 380 E CB 2.078 31.787 29.700 0.014 0.000 1.278 380 E HN 0.628 nan 8.360 nan 0.000 0.456 381 N N 0.547 119.227 118.700 -0.034 0.000 2.514 381 N HA 0.162 4.903 4.740 0.002 0.000 0.277 381 N C 0.242 175.666 175.510 -0.143 0.000 1.126 381 N CA 0.038 53.025 53.050 -0.105 0.000 0.978 381 N CB 1.699 40.091 38.487 -0.159 0.000 1.106 381 N HN 0.554 nan 8.380 nan 0.000 0.461 382 A N 2.765 125.498 122.820 -0.145 0.000 1.897 382 A HA 0.102 4.423 4.320 0.002 0.000 0.215 382 A C 0.986 178.493 177.584 -0.128 0.000 1.181 382 A CA 0.705 52.670 52.037 -0.121 0.000 0.620 382 A CB -0.139 18.807 19.000 -0.089 0.000 0.821 382 A HN 0.683 nan 8.150 nan 0.000 0.443 383 L N -1.392 119.728 121.223 -0.171 0.000 2.333 383 L HA 0.411 4.752 4.340 0.002 0.000 0.263 383 L C -2.760 173.950 176.870 -0.267 0.000 1.014 383 L CA -2.590 52.138 54.840 -0.187 0.000 0.820 383 L CB 1.945 43.899 42.059 -0.175 0.000 1.352 383 L HN -0.141 nan 8.230 nan 0.000 0.421 384 P HA 0.118 nan 4.420 nan 0.000 0.263 384 P C -1.179 175.839 177.300 -0.470 0.000 1.195 384 P CA 0.054 62.906 63.100 -0.414 0.000 0.762 384 P CB 0.405 31.939 31.700 -0.276 0.000 0.799 385 R N 2.982 123.096 120.500 -0.643 0.000 2.584 385 R HA 0.298 4.639 4.340 0.002 0.000 0.276 385 R C -0.664 175.251 176.300 -0.642 0.000 1.046 385 R CA -0.511 55.269 56.100 -0.534 0.000 0.906 385 R CB 1.357 31.408 30.300 -0.415 0.000 1.215 385 R HN 0.473 nan 8.270 nan 0.000 0.449 386 Y N -0.460 119.782 120.300 -0.097 0.000 2.563 386 Y HA 0.100 4.651 4.550 0.001 0.000 0.250 386 Y C 0.509 176.410 175.900 0.002 0.000 1.126 386 Y CA -0.717 57.398 58.100 0.026 0.000 1.231 386 Y CB 0.795 39.319 38.460 0.107 0.000 1.288 386 Y HN 0.454 nan 8.280 nan 0.000 0.537 387 D N -0.097 120.261 120.400 -0.070 0.000 2.294 387 D HA 0.316 4.957 4.640 0.002 0.000 0.250 387 D C 1.169 177.446 176.300 -0.037 0.000 1.058 387 D CA 0.130 54.124 54.000 -0.009 0.000 0.950 387 D CB 2.180 42.963 40.800 -0.027 0.000 1.158 387 D HN 0.070 nan 8.370 nan 0.000 0.453 388 A N 1.897 124.788 122.820 0.117 0.000 1.940 388 A HA -0.172 4.149 4.320 0.002 0.000 0.219 388 A C 2.114 179.739 177.584 0.068 0.000 1.176 388 A CA 1.928 54.065 52.037 0.166 0.000 0.631 388 A CB -1.002 18.067 19.000 0.117 0.000 0.814 388 A HN 0.715 nan 8.150 nan 0.000 0.446 389 T N 0.235 114.790 114.554 0.001 0.000 2.720 389 T HA -0.062 4.289 4.350 0.002 0.000 0.268 389 T C 2.211 176.874 174.700 -0.062 0.000 1.037 389 T CA 1.687 63.775 62.100 -0.020 0.000 1.144 389 T CB -0.430 68.418 68.868 -0.034 0.000 0.864 389 T HN 0.622 nan 8.240 nan 0.000 0.444 390 A N 0.486 123.207 122.820 -0.166 0.000 1.873 390 A HA -0.051 4.270 4.320 0.002 0.000 0.215 390 A C 2.054 179.497 177.584 -0.235 0.000 1.186 390 A CA 1.321 53.204 52.037 -0.257 0.000 0.616 390 A CB -1.016 17.726 19.000 -0.429 0.000 0.823 390 A HN 0.519 nan 8.150 nan 0.000 0.442 391 Y N 0.894 121.107 120.300 -0.144 0.000 2.181 391 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 391 Y C 2.442 178.348 175.900 0.011 0.000 1.146 391 Y CA 1.332 59.305 58.100 -0.212 0.000 1.164 391 Y CB -0.621 37.710 38.460 -0.215 0.000 0.982 391 Y HN 0.309 nan 8.280 nan 0.000 0.515 392 N N -0.057 118.743 118.700 0.166 0.000 2.166 392 N HA -0.180 4.561 4.740 0.002 0.000 0.186 392 N C 1.874 177.452 175.510 0.113 0.000 1.019 392 N CA 1.296 54.423 53.050 0.129 0.000 0.856 392 N CB -0.434 38.104 38.487 0.085 0.000 0.993 392 N HN 0.361 nan 8.380 nan 0.000 0.426 393 Q N 0.945 120.792 119.800 0.080 0.000 2.119 393 Q HA 0.094 4.435 4.340 0.002 0.000 0.201 393 Q C 1.933 178.012 176.000 0.133 0.000 0.972 393 Q CA 1.024 56.880 55.803 0.088 0.000 0.847 393 Q CB -0.235 28.522 28.738 0.032 0.000 0.903 393 Q HN 0.400 nan 8.270 nan 0.000 0.433 394 I N -0.326 120.326 120.570 0.138 0.000 2.252 394 I HA -0.249 3.922 4.170 0.002 0.000 0.245 394 I C 2.007 178.276 176.117 0.253 0.000 1.102 394 I CA 1.014 62.441 61.300 0.211 0.000 1.385 394 I CB -0.276 37.879 38.000 0.258 0.000 1.064 394 I HN 0.213 nan 8.210 nan 0.000 0.414 395 I N 0.224 120.948 120.570 0.257 0.000 2.286 395 I HA -0.288 3.883 4.170 0.002 0.000 0.248 395 I C 2.501 178.673 176.117 0.092 0.000 1.115 395 I CA 1.020 62.412 61.300 0.154 0.000 1.392 395 I CB -0.280 37.790 38.000 0.117 0.000 1.065 395 I HN 0.253 nan 8.210 nan 0.000 0.418 396 L N 1.184 122.475 121.223 0.113 0.000 1.994 396 L HA -0.206 4.135 4.340 0.002 0.000 0.208 396 L C 2.133 179.062 176.870 0.098 0.000 1.071 396 L CA 1.981 56.873 54.840 0.088 0.000 0.745 396 L CB -0.983 41.166 42.059 0.150 0.000 0.892 396 L HN 0.207 nan 8.230 nan 0.000 0.431 397 N N 0.123 118.969 118.700 0.244 0.000 2.289 397 N HA -0.112 4.629 4.740 0.002 0.000 0.184 397 N C 1.784 177.441 175.510 0.246 0.000 1.016 397 N CA 1.331 54.599 53.050 0.364 0.000 0.872 397 N CB -0.316 38.410 38.487 0.397 0.000 0.973 397 N HN 0.564 nan 8.380 nan 0.000 0.433 398 A N 0.733 123.655 122.820 0.170 0.000 1.930 398 A HA -0.012 4.309 4.320 0.002 0.000 0.217 398 A C 1.079 178.695 177.584 0.053 0.000 1.175 398 A CA 1.080 53.200 52.037 0.139 0.000 0.627 398 A CB 0.084 19.132 19.000 0.080 0.000 0.815 398 A HN 0.179 nan 8.150 nan 0.000 0.443 399 R N -1.318 119.154 120.500 -0.046 0.000 2.718 399 R HA 0.218 4.559 4.340 0.002 0.000 0.266 399 R C -2.504 173.640 176.300 -0.260 0.000 1.776 399 R CA -1.446 54.560 56.100 -0.157 0.000 1.567 399 R CB 1.069 31.291 30.300 -0.130 0.000 1.336 399 R HN 0.142 nan 8.270 nan 0.000 0.619 400 P HA -0.193 nan 4.420 nan 0.000 0.218 400 P C 0.410 177.397 177.300 -0.521 0.000 1.146 400 P CA 1.413 63.981 63.100 -0.886 0.000 0.820 400 P CB 0.326 30.981 31.700 -1.741 0.000 0.778 401 Q N -1.345 118.241 119.800 -0.356 0.000 2.172 401 Q HA 0.371 4.712 4.340 0.002 0.000 0.217 401 Q C 0.734 176.645 176.000 -0.147 0.000 0.832 401 Q CA -0.009 55.672 55.803 -0.203 0.000 1.010 401 Q CB 0.581 29.216 28.738 -0.172 0.000 1.133 401 Q HN 0.124 nan 8.270 nan 0.000 0.489 402 G N 0.377 109.085 108.800 -0.153 0.000 2.741 402 G HA2 -0.247 3.714 3.960 0.002 0.000 0.222 402 G HA3 -0.247 3.714 3.960 0.002 0.000 0.222 402 G C -0.355 174.481 174.900 -0.108 0.000 1.364 402 G CA -0.681 44.354 45.100 -0.108 0.000 0.866 402 G HN 0.102 nan 8.290 nan 0.000 0.555 403 V N 0.903 120.766 119.914 -0.085 0.000 2.732 403 V HA 0.454 4.575 4.120 0.002 0.000 0.297 403 V C 0.667 176.719 176.094 -0.069 0.000 1.060 403 V CA 0.200 62.453 62.300 -0.078 0.000 1.038 403 V CB 1.629 33.412 31.823 -0.067 0.000 1.003 403 V HN 0.920 nan 8.190 nan 0.000 0.481 404 N N 2.832 121.493 118.700 -0.066 0.000 2.546 404 N HA 0.248 4.989 4.740 0.002 0.000 0.238 404 N C 0.404 175.888 175.510 -0.044 0.000 0.984 404 N CA -0.368 52.648 53.050 -0.056 0.000 0.935 404 N CB 0.613 39.063 38.487 -0.062 0.000 1.122 404 N HN 0.514 nan 8.380 nan 0.000 0.510 405 N N 2.002 120.679 118.700 -0.038 0.000 2.520 405 N HA -0.007 4.734 4.740 0.002 0.000 0.185 405 N C 0.052 175.545 175.510 -0.028 0.000 1.068 405 N CA 0.596 53.627 53.050 -0.032 0.000 0.911 405 N CB 0.110 38.580 38.487 -0.029 0.000 0.961 405 N HN 0.534 nan 8.380 nan 0.000 0.446 406 N N -0.224 118.459 118.700 -0.029 0.000 2.235 406 N HA 0.220 4.961 4.740 0.002 0.000 0.209 406 N C 0.615 176.110 175.510 -0.025 0.000 1.122 406 N CA 0.301 53.336 53.050 -0.025 0.000 0.845 406 N CB 1.274 39.748 38.487 -0.023 0.000 1.004 406 N HN 0.229 nan 8.380 nan 0.000 0.499 407 G N 1.048 109.832 108.800 -0.028 0.000 2.332 407 G HA2 -0.014 3.947 3.960 0.002 0.000 0.265 407 G HA3 -0.014 3.947 3.960 0.002 0.000 0.265 407 G C -3.243 171.639 174.900 -0.030 0.000 1.329 407 G CA -0.846 44.239 45.100 -0.026 0.000 0.949 407 G HN -0.139 nan 8.290 nan 0.000 0.476 408 P HA 0.299 nan 4.420 nan 0.000 0.271 408 P C -2.548 174.715 177.300 -0.063 0.000 1.218 408 P CA -0.768 62.314 63.100 -0.030 0.000 0.780 408 P CB 0.744 32.435 31.700 -0.015 0.000 0.901 409 P HA 0.082 nan 4.420 nan 0.000 0.272 409 P C 0.812 178.003 177.300 -0.182 0.000 1.223 409 P CA -0.187 62.833 63.100 -0.133 0.000 0.784 409 P CB 1.164 32.773 31.700 -0.152 0.000 0.923 410 K N 1.683 121.959 120.400 -0.207 0.000 2.097 410 K HA -0.010 4.311 4.320 0.002 0.000 0.205 410 K C 0.312 176.641 176.600 -0.452 0.000 1.050 410 K CA 0.992 57.128 56.287 -0.252 0.000 0.938 410 K CB -0.071 32.312 32.500 -0.196 0.000 0.718 410 K HN 0.458 nan 8.250 nan 0.000 0.442 411 L N 1.263 122.150 121.223 -0.559 0.000 2.356 411 L HA 0.321 4.662 4.340 0.002 0.000 0.277 411 L C -0.925 175.511 176.870 -0.723 0.000 0.996 411 L CA -0.850 53.401 54.840 -0.981 0.000 0.822 411 L CB 2.018 43.381 42.059 -1.160 0.000 1.256 411 L HN 0.074 nan 8.230 nan 0.000 0.413 412 S N 2.503 117.782 115.700 -0.702 0.000 2.542 412 S HA 0.596 5.067 4.470 0.002 0.000 0.276 412 S C -0.851 173.849 174.600 0.167 0.000 1.148 412 S CA -1.033 57.054 58.200 -0.188 0.000 0.886 412 S CB 1.520 64.671 63.200 -0.082 0.000 1.109 412 S HN 0.510 nan 8.310 nan 0.000 0.458 413 M N 2.082 121.899 119.600 0.362 0.000 2.226 413 M HA 0.339 4.820 4.480 0.002 0.000 0.324 413 M C 0.364 176.938 176.300 0.457 0.000 1.112 413 M CA -0.314 55.287 55.300 0.503 0.000 1.176 413 M CB 0.175 33.011 32.600 0.393 0.000 1.430 413 M HN 0.853 nan 8.290 nan 0.000 0.462 414 F N 0.561 120.708 119.950 0.328 0.000 2.710 414 F HA 0.299 4.827 4.527 0.002 0.000 0.298 414 F C 0.856 176.934 175.800 0.462 0.000 1.137 414 F CA 0.552 58.770 58.000 0.364 0.000 1.444 414 F CB 0.261 39.404 39.000 0.239 0.000 1.111 414 F HN 0.572 nan 8.300 nan 0.000 0.580 415 G N -0.521 108.505 108.800 0.376 0.000 2.340 415 G HA2 0.428 4.389 3.960 0.002 0.000 0.300 415 G HA3 0.428 4.389 3.960 0.002 0.000 0.300 415 G C -2.321 172.779 174.900 0.333 0.000 1.488 415 G CA -0.641 44.660 45.100 0.334 0.000 0.878 415 G HN -0.027 nan 8.290 nan 0.000 0.618 416 V N 0.247 120.350 119.914 0.315 0.000 2.686 416 V HA 0.744 4.865 4.120 0.002 0.000 0.306 416 V C -0.199 176.139 176.094 0.407 0.000 1.065 416 V CA -0.652 61.841 62.300 0.322 0.000 0.894 416 V CB 2.229 34.234 31.823 0.303 0.000 1.004 416 V HN 0.936 nan 8.190 nan 0.000 0.424 417 T N 4.213 118.991 114.554 0.373 0.000 2.770 417 T HA 0.424 4.775 4.350 0.002 0.000 0.283 417 T C -0.902 174.005 174.700 0.346 0.000 0.988 417 T CA -0.206 62.128 62.100 0.389 0.000 0.957 417 T CB 0.706 69.736 68.868 0.270 0.000 0.930 417 T HN 0.527 nan 8.240 nan 0.000 0.443 418 Y N 4.155 124.629 120.300 0.291 0.000 2.336 418 Y HA 0.539 5.090 4.550 0.002 0.000 0.335 418 Y C -0.469 175.521 175.900 0.150 0.000 1.046 418 Y CA -1.081 57.169 58.100 0.250 0.000 1.198 418 Y CB 0.534 39.251 38.460 0.427 0.000 1.182 418 Y HN 0.582 nan 8.280 nan 0.000 0.502 419 L N 8.775 129.667 121.223 -0.553 0.000 2.265 419 L HA 0.600 4.941 4.340 0.002 0.000 0.289 419 L C -0.806 175.543 176.870 -0.867 0.000 1.033 419 L CA -0.392 54.173 54.840 -0.457 0.000 0.814 419 L CB 0.283 42.175 42.059 -0.278 0.000 1.203 419 L HN 0.871 nan 8.230 nan 0.000 0.423 420 R N 4.073 124.305 120.500 -0.447 0.000 2.734 420 R HA 0.364 4.705 4.340 0.002 0.000 0.271 420 R C -1.752 174.621 176.300 0.121 0.000 1.021 420 R CA -0.969 55.086 56.100 -0.075 0.000 0.893 420 R CB 1.435 31.713 30.300 -0.035 0.000 1.244 420 R HN 0.570 nan 8.270 nan 0.000 0.464 421 L N 2.664 123.974 121.223 0.145 0.000 2.513 421 L HA 0.315 4.656 4.340 0.002 0.000 0.272 421 L C -0.937 175.988 176.870 0.093 0.000 1.187 421 L CA 1.172 56.085 54.840 0.122 0.000 0.895 421 L CB 0.665 42.780 42.059 0.093 0.000 1.147 421 L HN 0.769 nan 8.230 nan 0.000 0.483 422 S N 1.674 117.420 115.700 0.078 0.000 2.643 422 S HA 0.450 4.921 4.470 0.002 0.000 0.270 422 S C 0.199 174.791 174.600 -0.014 0.000 1.166 422 S CA -0.596 57.636 58.200 0.053 0.000 0.815 422 S CB 0.822 64.086 63.200 0.108 0.000 1.139 422 S HN 0.547 nan 8.310 nan 0.000 0.472 423 D N 1.100 121.480 120.400 -0.034 0.000 2.117 423 D HA -0.054 4.587 4.640 0.002 0.000 0.197 423 D C 1.088 177.315 176.300 -0.122 0.000 0.987 423 D CA 1.587 55.539 54.000 -0.080 0.000 0.829 423 D CB -0.404 40.358 40.800 -0.062 0.000 0.961 423 D HN 0.588 nan 8.370 nan 0.000 0.460 424 D N 0.146 120.470 120.400 -0.127 0.000 2.123 424 D HA -0.137 4.504 4.640 0.002 0.000 0.196 424 D C 2.112 178.198 176.300 -0.356 0.000 0.992 424 D CA 0.362 54.194 54.000 -0.280 0.000 0.833 424 D CB -0.409 40.163 40.800 -0.380 0.000 0.954 424 D HN 0.139 nan 8.370 nan 0.000 0.455 425 L N 0.471 121.600 121.223 -0.157 0.000 2.079 425 L HA -0.103 4.238 4.340 0.002 0.000 0.210 425 L C 1.888 178.703 176.870 -0.091 0.000 1.081 425 L CA 1.455 56.301 54.840 0.010 0.000 0.752 425 L CB -0.372 41.782 42.059 0.157 0.000 0.896 425 L HN 0.041 nan 8.230 nan 0.000 0.433 426 L N -0.503 120.555 121.223 -0.275 0.000 2.552 426 L HA -0.006 4.335 4.340 0.002 0.000 0.227 426 L C 0.790 177.493 176.870 -0.278 0.000 1.146 426 L CA -0.314 54.202 54.840 -0.541 0.000 0.858 426 L CB -0.621 41.120 42.059 -0.531 0.000 0.969 426 L HN 0.284 nan 8.230 nan 0.000 0.451 427 Q N 0.853 120.567 119.800 -0.144 0.000 2.395 427 Q HA -0.065 4.277 4.340 0.002 0.000 0.271 427 Q C 1.030 177.043 176.000 0.022 0.000 1.026 427 Q CA 0.353 56.111 55.803 -0.075 0.000 0.900 427 Q CB 0.853 29.535 28.738 -0.094 0.000 1.266 427 Q HN 0.120 nan 8.270 nan 0.000 0.430 428 K N 1.443 121.861 120.400 0.029 0.000 2.023 428 K HA -0.292 4.029 4.320 0.002 0.000 0.227 428 K C 1.764 178.423 176.600 0.097 0.000 1.054 428 K CA 2.373 58.704 56.287 0.073 0.000 0.977 428 K CB -0.060 32.462 32.500 0.038 0.000 0.733 428 K HN 0.512 nan 8.250 nan 0.000 0.451 429 S N 0.696 116.433 115.700 0.062 0.000 2.348 429 S HA -0.102 4.370 4.470 0.002 0.000 0.221 429 S C 1.654 176.318 174.600 0.107 0.000 1.033 429 S CA 1.353 59.593 58.200 0.068 0.000 1.010 429 S CB -0.496 62.730 63.200 0.044 0.000 0.891 429 S HN 0.365 nan 8.310 nan 0.000 0.442 430 N N 0.984 119.745 118.700 0.103 0.000 2.069 430 N HA -0.069 4.672 4.740 0.002 0.000 0.191 430 N C 1.388 177.066 175.510 0.280 0.000 1.031 430 N CA 1.037 54.188 53.050 0.168 0.000 0.852 430 N CB -0.606 37.896 38.487 0.026 0.000 1.018 430 N HN 0.301 nan 8.380 nan 0.000 0.423 431 F N 2.158 122.138 119.950 0.051 0.000 2.234 431 F HA -0.005 4.524 4.527 0.003 0.000 0.299 431 F C 1.928 177.786 175.800 0.098 0.000 1.087 431 F CA 0.813 58.859 58.000 0.077 0.000 1.340 431 F CB -0.332 38.680 39.000 0.020 0.000 1.031 431 F HN 0.016 nan 8.300 nan 0.000 0.500 432 N N 0.575 119.341 118.700 0.110 0.000 2.166 432 N HA -0.145 4.597 4.740 0.002 0.000 0.186 432 N C 2.095 177.570 175.510 -0.058 0.000 1.019 432 N CA 1.608 54.650 53.050 -0.014 0.000 0.856 432 N CB -0.361 38.139 38.487 0.022 0.000 0.993 432 N HN 0.326 nan 8.380 nan 0.000 0.426 433 I N -0.203 120.377 120.570 0.017 0.000 2.286 433 I HA -0.217 3.954 4.170 0.002 0.000 0.245 433 I C 2.061 178.050 176.117 -0.213 0.000 1.104 433 I CA 0.652 61.944 61.300 -0.013 0.000 1.397 433 I CB -0.271 37.822 38.000 0.155 0.000 1.072 433 I HN -0.035 nan 8.210 nan 0.000 0.417 434 F N 2.314 122.064 119.950 -0.333 0.000 2.134 434 F HA -0.218 4.311 4.527 0.003 0.000 0.299 434 F C 2.382 177.890 175.800 -0.486 0.000 1.097 434 F CA 1.720 59.392 58.000 -0.545 0.000 1.264 434 F CB -0.233 38.587 39.000 -0.300 0.000 1.001 434 F HN -0.155 nan 8.300 nan 0.000 0.479 435 K N 0.175 120.295 120.400 -0.467 0.000 2.097 435 K HA -0.181 4.140 4.320 0.002 0.000 0.206 435 K C 2.012 178.325 176.600 -0.479 0.000 1.049 435 K CA 1.668 57.636 56.287 -0.531 0.000 0.933 435 K CB -0.161 32.087 32.500 -0.421 0.000 0.717 435 K HN 0.290 nan 8.250 nan 0.000 0.442 436 K N 0.003 120.179 120.400 -0.373 0.000 2.103 436 K HA -0.116 4.205 4.320 0.002 0.000 0.204 436 K C 1.951 178.329 176.600 -0.369 0.000 1.052 436 K CA 1.060 57.167 56.287 -0.300 0.000 0.945 436 K CB -0.172 32.217 32.500 -0.186 0.000 0.722 436 K HN 0.075 nan 8.250 nan 0.000 0.443 437 F N 1.795 121.335 119.950 -0.683 0.000 2.102 437 F HA -0.219 4.309 4.527 0.002 0.000 0.298 437 F C 1.833 177.185 175.800 -0.747 0.000 1.105 437 F CA 1.190 58.742 58.000 -0.746 0.000 1.239 437 F CB -0.557 37.697 39.000 -1.244 0.000 0.991 437 F HN -0.296 nan 8.300 nan 0.000 0.474 438 V N 0.787 119.985 119.914 -1.193 0.000 2.287 438 V HA -0.287 3.834 4.120 0.002 0.000 0.248 438 V C 2.466 177.883 176.094 -1.128 0.000 1.053 438 V CA 1.859 63.357 62.300 -1.336 0.000 1.027 438 V CB -0.991 30.177 31.823 -1.093 0.000 0.646 438 V HN 0.496 nan 8.190 nan 0.000 0.447 439 L N 0.144 120.940 121.223 -0.711 0.000 2.012 439 L HA -0.157 4.184 4.340 0.002 0.000 0.210 439 L C 2.425 179.049 176.870 -0.410 0.000 1.073 439 L CA 2.017 56.584 54.840 -0.455 0.000 0.748 439 L CB -0.716 41.162 42.059 -0.300 0.000 0.891 439 L HN 0.146 nan 8.230 nan 0.000 0.431 440 K N -0.986 119.166 120.400 -0.414 0.000 2.097 440 K HA -0.039 4.282 4.320 0.002 0.000 0.205 440 K C 2.057 178.431 176.600 -0.376 0.000 1.050 440 K CA 1.168 57.269 56.287 -0.310 0.000 0.938 440 K CB -0.484 31.888 32.500 -0.213 0.000 0.718 440 K HN 0.337 nan 8.250 nan 0.000 0.442 441 M N 0.200 119.438 119.600 -0.602 0.000 2.213 441 M HA -0.126 4.355 4.480 0.002 0.000 0.263 441 M C 1.438 177.417 176.300 -0.536 0.000 1.062 441 M CA 1.557 56.492 55.300 -0.607 0.000 1.105 441 M CB -0.982 31.056 32.600 -0.937 0.000 1.385 441 M HN 0.288 nan 8.290 nan 0.000 0.417 442 H N -0.160 118.463 119.070 -0.745 0.000 2.547 442 H HA 0.282 4.839 4.556 0.002 0.000 0.274 442 H C 0.797 175.851 175.328 -0.457 0.000 1.024 442 H CA 0.015 55.507 56.048 -0.928 0.000 1.155 442 H CB 0.079 29.299 29.762 -0.904 0.000 1.344 442 H HN 0.480 nan 8.280 nan 0.000 0.598 443 A N 1.574 124.256 122.820 -0.230 0.000 2.791 443 A HA -0.283 4.038 4.320 0.002 0.000 0.292 443 A C 0.550 178.072 177.584 -0.103 0.000 1.487 443 A CA 0.810 52.762 52.037 -0.141 0.000 0.760 443 A CB -1.919 17.022 19.000 -0.098 0.000 1.031 443 A HN 0.737 nan 8.150 nan 0.000 0.503 444 D N -2.605 117.722 120.400 -0.123 0.000 2.978 444 D HA -0.165 4.476 4.640 0.002 0.000 0.205 444 D C 0.260 176.526 176.300 -0.056 0.000 1.093 444 D CA 2.052 55.996 54.000 -0.093 0.000 1.006 444 D CB -0.613 40.142 40.800 -0.075 0.000 1.116 444 D HN 0.888 nan 8.370 nan 0.000 0.419 445 Q N 0.769 120.550 119.800 -0.032 0.000 2.227 445 Q HA 0.344 4.685 4.340 0.002 0.000 0.245 445 Q C 0.227 176.252 176.000 0.042 0.000 0.926 445 Q CA -0.295 55.513 55.803 0.009 0.000 0.895 445 Q CB 0.814 29.582 28.738 0.049 0.000 1.230 445 Q HN 0.099 nan 8.270 nan 0.000 0.450 446 D N 0.556 120.978 120.400 0.037 0.000 2.368 446 D HA -0.022 4.619 4.640 0.002 0.000 0.240 446 D C -0.239 176.133 176.300 0.121 0.000 1.169 446 D CA -0.068 53.975 54.000 0.073 0.000 0.906 446 D CB 0.194 41.020 40.800 0.043 0.000 1.187 446 D HN 0.332 nan 8.370 nan 0.000 0.435 447 Y N 0.822 121.161 120.300 0.066 0.000 2.811 447 Y HA -0.012 4.539 4.550 0.002 0.000 0.334 447 Y C -0.259 175.637 175.900 -0.006 0.000 1.247 447 Y CA -0.542 57.590 58.100 0.053 0.000 1.526 447 Y CB 0.309 38.815 38.460 0.075 0.000 1.284 447 Y HN 0.251 nan 8.280 nan 0.000 0.586 448 C N 8.270 127.103 119.300 -0.778 0.000 2.294 448 C HA 0.677 5.138 4.460 0.002 0.000 0.319 448 C C 1.346 175.775 174.990 -0.934 0.000 1.164 448 C CA -0.168 58.378 59.018 -0.786 0.000 1.497 448 C CB -1.292 26.020 27.740 -0.713 0.000 2.061 448 C HN 1.097 nan 8.230 nan 0.000 0.438 449 A N 4.505 126.773 122.820 -0.920 0.000 1.933 449 A HA -0.075 4.246 4.320 0.002 0.000 0.218 449 A C 1.245 178.697 177.584 -0.219 0.000 1.175 449 A CA 1.406 53.160 52.037 -0.472 0.000 0.628 449 A CB -0.309 18.595 19.000 -0.160 0.000 0.814 449 A HN 0.810 nan 8.150 nan 0.000 0.444 450 N N -0.174 118.376 118.700 -0.251 0.000 2.462 450 N HA 0.290 5.031 4.740 0.002 0.000 0.242 450 N C -2.305 172.977 175.510 -0.381 0.000 1.010 450 N CA -2.321 50.595 53.050 -0.224 0.000 0.939 450 N CB 1.239 39.617 38.487 -0.182 0.000 1.127 450 N HN -0.073 nan 8.380 nan 0.000 0.509 451 P HA -0.161 nan 4.420 nan 0.000 0.219 451 P C 1.140 177.931 177.300 -0.848 0.000 1.146 451 P CA 1.007 63.531 63.100 -0.961 0.000 0.808 451 P CB 0.358 31.793 31.700 -0.441 0.000 0.779 452 Q N 0.353 119.901 119.800 -0.419 0.000 2.181 452 Q HA -0.216 4.125 4.340 0.002 0.000 0.205 452 Q C 1.793 177.628 176.000 -0.276 0.000 0.980 452 Q CA 1.576 57.218 55.803 -0.268 0.000 0.862 452 Q CB -0.242 28.399 28.738 -0.163 0.000 0.905 452 Q HN 0.213 nan 8.270 nan 0.000 0.429 453 K N -0.141 120.065 120.400 -0.323 0.000 2.147 453 K HA -0.174 4.147 4.320 0.002 0.000 0.205 453 K C 0.918 177.424 176.600 -0.156 0.000 1.049 453 K CA 1.458 57.614 56.287 -0.217 0.000 0.936 453 K CB -0.061 32.317 32.500 -0.202 0.000 0.722 453 K HN 0.476 nan 8.250 nan 0.000 0.446 454 Y N -1.000 119.161 120.300 -0.233 0.000 2.756 454 Y HA 0.378 4.929 4.550 0.002 0.000 0.300 454 Y C -0.248 175.654 175.900 0.002 0.000 1.113 454 Y CA -1.202 56.785 58.100 -0.190 0.000 1.291 454 Y CB -0.526 37.700 38.460 -0.390 0.000 1.175 454 Y HN -0.035 nan 8.280 nan 0.000 0.534 455 N N 1.416 120.105 118.700 -0.018 0.000 2.740 455 N HA -0.287 4.454 4.740 0.002 0.000 0.248 455 N C -1.101 174.513 175.510 0.172 0.000 1.062 455 N CA 0.897 53.986 53.050 0.064 0.000 0.704 455 N CB -1.884 36.669 38.487 0.110 0.000 0.968 455 N HN 0.730 nan 8.380 nan 0.000 0.547 456 H N -1.075 117.860 119.070 -0.224 0.000 2.505 456 H HA 0.588 5.145 4.556 0.002 0.000 0.260 456 H C 0.385 175.638 175.328 -0.124 0.000 1.168 456 H CA 0.181 56.153 56.048 -0.128 0.000 0.945 456 H CB 0.177 29.742 29.762 -0.329 0.000 1.800 456 H HN 0.482 nan 8.280 nan 0.000 0.586 457 A N 1.348 124.157 122.820 -0.018 0.000 2.531 457 A HA 0.267 4.588 4.320 0.002 0.000 0.236 457 A C 0.605 178.199 177.584 0.016 0.000 1.062 457 A CA -0.249 51.768 52.037 -0.033 0.000 0.760 457 A CB -0.432 18.546 19.000 -0.036 0.000 0.995 457 A HN 0.606 nan 8.150 nan 0.000 0.501 458 I N 0.911 121.486 120.570 0.009 0.000 2.312 458 I HA 0.623 4.794 4.170 0.002 0.000 0.290 458 I C 0.103 176.227 176.117 0.011 0.000 1.008 458 I CA -0.325 60.992 61.300 0.029 0.000 1.226 458 I CB 1.194 39.215 38.000 0.037 0.000 1.371 458 I HN 0.589 nan 8.210 nan 0.000 0.468 459 T N 2.725 117.284 114.554 0.007 0.000 2.924 459 T HA 0.613 4.964 4.350 0.002 0.000 0.291 459 T C -2.761 171.936 174.700 -0.005 0.000 1.045 459 T CA -2.296 59.800 62.100 -0.007 0.000 1.015 459 T CB 1.520 70.374 68.868 -0.022 0.000 1.103 459 T HN 0.384 nan 8.240 nan 0.000 0.496 460 P HA 0.172 nan 4.420 nan 0.000 0.264 460 P C -0.409 176.885 177.300 -0.010 0.000 1.193 460 P CA -0.558 62.544 63.100 0.002 0.000 0.763 460 P CB 0.164 31.864 31.700 -0.001 0.000 0.810 461 L N 4.624 125.858 121.223 0.018 0.000 2.513 461 L HA 0.069 4.411 4.340 0.002 0.000 0.272 461 L C 0.400 177.269 176.870 -0.001 0.000 1.187 461 L CA 0.757 55.607 54.840 0.017 0.000 0.895 461 L CB -0.222 41.887 42.059 0.084 0.000 1.147 461 L HN 0.194 nan 8.230 nan 0.000 0.483 462 K N 5.496 125.851 120.400 -0.075 0.000 2.090 462 K HA 0.522 4.843 4.320 0.002 0.000 0.249 462 K C -2.293 174.331 176.600 0.040 0.000 0.995 462 K CA -2.013 54.231 56.287 -0.073 0.000 0.914 462 K CB 0.193 32.566 32.500 -0.212 0.000 1.057 462 K HN 0.383 nan 8.250 nan 0.000 0.462 463 P HA 0.080 nan 4.420 nan 0.000 0.270 463 P C -0.538 176.891 177.300 0.214 0.000 1.223 463 P CA 0.017 63.189 63.100 0.120 0.000 0.785 463 P CB 0.445 32.190 31.700 0.076 0.000 0.923 464 S N 0.641 116.444 115.700 0.171 0.000 2.560 464 S HA 0.336 4.807 4.470 0.002 0.000 0.284 464 S C 0.514 175.122 174.600 0.014 0.000 1.327 464 S CA -0.390 57.859 58.200 0.082 0.000 1.055 464 S CB 0.114 63.341 63.200 0.045 0.000 0.868 464 S HN 0.564 nan 8.310 nan 0.000 0.506 465 A N 4.433 127.194 122.820 -0.099 0.000 2.327 465 A HA 0.497 4.818 4.320 0.002 0.000 0.255 465 A C -2.285 175.243 177.584 -0.093 0.000 1.099 465 A CA -1.364 50.633 52.037 -0.066 0.000 0.801 465 A CB -0.780 18.153 19.000 -0.112 0.000 1.062 465 A HN 0.535 nan 8.150 nan 0.000 0.496 466 P HA 0.035 nan 4.420 nan 0.000 0.266 466 P C -0.600 176.658 177.300 -0.070 0.000 1.193 466 P CA 0.281 63.354 63.100 -0.045 0.000 0.770 466 P CB 0.285 31.969 31.700 -0.026 0.000 0.836 467 K N 2.203 122.574 120.400 -0.048 0.000 2.436 467 K HA 0.151 4.472 4.320 0.002 0.000 0.275 467 K C 0.119 176.695 176.600 -0.039 0.000 0.999 467 K CA 0.204 56.464 56.287 -0.045 0.000 0.980 467 K CB 0.059 32.551 32.500 -0.013 0.000 0.919 467 K HN 0.403 nan 8.250 nan 0.000 0.484 468 I N 4.933 125.478 120.570 -0.042 0.000 2.321 468 I HA 0.191 4.363 4.170 0.002 0.000 0.291 468 I C -2.037 174.074 176.117 -0.010 0.000 0.998 468 I CA -2.569 58.713 61.300 -0.029 0.000 1.227 468 I CB 1.289 39.266 38.000 -0.039 0.000 1.368 468 I HN 0.320 nan 8.210 nan 0.000 0.466 469 P HA 0.015 nan 4.420 nan 0.000 0.267 469 P C 0.834 178.139 177.300 0.008 0.000 1.200 469 P CA -0.218 62.886 63.100 0.007 0.000 0.772 469 P CB 0.826 32.532 31.700 0.009 0.000 0.855 470 I N 2.625 123.203 120.570 0.015 0.000 2.248 470 I HA -0.297 3.874 4.170 0.002 0.000 0.248 470 I C 1.544 177.670 176.117 0.014 0.000 1.107 470 I CA 1.887 63.196 61.300 0.014 0.000 1.373 470 I CB -0.512 37.500 38.000 0.020 0.000 1.055 470 I HN 0.360 nan 8.210 nan 0.000 0.418 471 E N -0.274 119.936 120.200 0.018 0.000 2.085 471 E HA -0.186 4.166 4.350 0.002 0.000 0.194 471 E C 2.243 178.849 176.600 0.010 0.000 0.994 471 E CA 1.768 58.179 56.400 0.018 0.000 0.801 471 E CB -0.627 29.085 29.700 0.021 0.000 0.743 471 E HN 0.398 nan 8.360 nan 0.000 0.453 472 V N 0.896 120.814 119.914 0.007 0.000 2.358 472 V HA -0.204 3.917 4.120 0.002 0.000 0.246 472 V C 2.225 178.319 176.094 -0.001 0.000 1.047 472 V CA 1.331 63.632 62.300 0.002 0.000 1.035 472 V CB -0.489 31.334 31.823 -0.001 0.000 0.658 472 V HN 0.238 nan 8.190 nan 0.000 0.452 473 L N -0.553 120.670 121.223 -0.001 0.000 2.042 473 L HA -0.179 4.162 4.340 0.002 0.000 0.210 473 L C 2.277 179.144 176.870 -0.005 0.000 1.076 473 L CA 1.579 56.417 54.840 -0.003 0.000 0.749 473 L CB -0.462 41.597 42.059 0.001 0.000 0.893 473 L HN 0.304 nan 8.230 nan 0.000 0.432 474 L N -0.641 120.580 121.223 -0.003 0.000 2.551 474 L HA -0.123 4.218 4.340 0.002 0.000 0.228 474 L C 2.121 178.981 176.870 -0.016 0.000 1.153 474 L CA 0.483 55.317 54.840 -0.010 0.000 0.851 474 L CB -0.396 41.662 42.059 -0.001 0.000 0.959 474 L HN 0.319 nan 8.230 nan 0.000 0.451 475 E N 0.584 120.779 120.200 -0.009 0.000 2.268 475 E HA -0.133 4.218 4.350 0.002 0.000 0.195 475 E C 2.091 178.682 176.600 -0.015 0.000 0.995 475 E CA 0.815 57.209 56.400 -0.010 0.000 0.836 475 E CB 0.035 29.733 29.700 -0.003 0.000 0.763 475 E HN 0.479 nan 8.360 nan 0.000 0.491 476 A N 0.914 123.724 122.820 -0.016 0.000 2.239 476 A HA -0.078 4.243 4.320 0.002 0.000 0.209 476 A C 2.128 179.692 177.584 -0.034 0.000 1.171 476 A CA 1.221 53.248 52.037 -0.017 0.000 0.768 476 A CB -0.634 18.361 19.000 -0.010 0.000 0.790 476 A HN 0.313 nan 8.150 nan 0.000 0.478 477 T N -2.247 112.278 114.554 -0.049 0.000 3.085 477 T HA 0.035 4.386 4.350 0.002 0.000 0.263 477 T C 0.851 175.506 174.700 -0.075 0.000 1.127 477 T CA 0.424 62.474 62.100 -0.083 0.000 1.103 477 T CB -0.438 68.363 68.868 -0.112 0.000 0.921 477 T HN 0.446 nan 8.240 nan 0.000 0.510 478 K N 3.031 123.402 120.400 -0.049 0.000 2.436 478 K HA 0.148 4.469 4.320 0.002 0.000 0.282 478 K C -2.613 173.964 176.600 -0.038 0.000 1.044 478 K CA -1.612 54.650 56.287 -0.040 0.000 1.028 478 K CB 0.132 32.617 32.500 -0.025 0.000 0.919 478 K HN 0.103 nan 8.250 nan 0.000 0.474 479 P HA -0.034 nan 4.420 nan 0.000 0.266 479 P C -1.086 176.199 177.300 -0.025 0.000 1.195 479 P CA 0.132 63.212 63.100 -0.034 0.000 0.768 479 P CB 0.839 32.519 31.700 -0.033 0.000 0.838 480 T N 0.058 114.599 114.554 -0.021 0.000 2.906 480 T HA 0.584 4.935 4.350 0.002 0.000 0.295 480 T C -0.327 174.354 174.700 -0.032 0.000 1.075 480 T CA -1.042 61.040 62.100 -0.030 0.000 1.005 480 T CB 0.683 69.530 68.868 -0.034 0.000 1.136 480 T HN 0.053 nan 8.240 nan 0.000 0.498 481 L N 2.902 124.094 121.223 -0.052 0.000 2.380 481 L HA 0.415 4.756 4.340 0.002 0.000 0.273 481 L C -1.539 175.289 176.870 -0.071 0.000 1.138 481 L CA -1.810 53.003 54.840 -0.045 0.000 0.832 481 L CB 0.335 42.364 42.059 -0.049 0.000 1.124 481 L HN 0.565 nan 8.230 nan 0.000 0.454 482 P HA 0.157 nan 4.420 nan 0.000 0.274 482 P C -0.743 176.627 177.300 0.116 0.000 1.246 482 P CA -0.406 62.733 63.100 0.065 0.000 0.795 482 P CB 0.579 32.317 31.700 0.063 0.000 1.006 483 F N 0.600 120.750 119.950 0.334 0.000 2.459 483 F HA 0.228 4.756 4.527 0.002 0.000 0.346 483 F C -1.498 174.565 175.800 0.438 0.000 1.128 483 F CA -1.478 56.738 58.000 0.359 0.000 1.268 483 F CB -0.683 38.573 39.000 0.426 0.000 1.161 483 F HN 0.161 nan 8.300 nan 0.000 0.583 484 P HA -0.037 nan 4.420 nan 0.000 0.271 484 P C -0.855 176.738 177.300 0.488 0.000 1.216 484 P CA -0.070 63.264 63.100 0.390 0.000 0.776 484 P CB 0.465 32.304 31.700 0.232 0.000 0.881 485 W N 3.809 125.187 121.300 0.131 0.000 2.606 485 W HA 0.371 5.032 4.660 0.002 0.000 0.332 485 W C -0.378 176.189 176.519 0.080 0.000 1.052 485 W CA -0.762 56.652 57.345 0.115 0.000 1.223 485 W CB 1.369 30.894 29.460 0.108 0.000 1.383 485 W HN 0.213 nan 8.180 nan 0.000 0.524 486 L N 5.408 126.719 121.223 0.146 0.000 2.452 486 L HA 0.088 4.429 4.340 0.002 0.000 0.267 486 L C -0.769 176.203 176.870 0.170 0.000 1.188 486 L CA -1.149 53.754 54.840 0.106 0.000 0.821 486 L CB 0.635 42.707 42.059 0.021 0.000 1.102 486 L HN 0.254 nan 8.230 nan 0.000 0.470 487 P HA -0.068 nan 4.420 nan 0.000 0.225 487 P C -0.486 176.877 177.300 0.105 0.000 1.156 487 P CA 0.939 64.110 63.100 0.119 0.000 0.787 487 P CB 0.315 32.065 31.700 0.083 0.000 0.802 488 E N -2.334 117.916 120.200 0.084 0.000 2.390 488 E HA 0.361 4.712 4.350 0.002 0.000 0.280 488 E C -1.009 175.618 176.600 0.046 0.000 0.992 488 E CA -0.939 55.501 56.400 0.067 0.000 0.790 488 E CB 0.780 30.509 29.700 0.048 0.000 1.248 488 E HN -0.340 nan 8.360 nan 0.000 0.447 489 T N 0.236 114.814 114.554 0.041 0.000 2.856 489 T HA 0.023 4.375 4.350 0.002 0.000 0.306 489 T C 0.574 175.275 174.700 0.001 0.000 1.062 489 T CA 0.385 62.493 62.100 0.014 0.000 1.083 489 T CB 0.386 69.267 68.868 0.020 0.000 0.984 489 T HN 0.645 nan 8.240 nan 0.000 0.542 490 D N 2.585 122.974 120.400 -0.019 0.000 2.339 490 D HA 0.031 4.672 4.640 0.002 0.000 0.217 490 D C 0.320 176.603 176.300 -0.030 0.000 1.050 490 D CA 0.134 54.120 54.000 -0.023 0.000 0.856 490 D CB 0.121 40.903 40.800 -0.032 0.000 0.922 490 D HN 0.330 nan 8.370 nan 0.000 0.518 491 M N 1.161 120.742 119.600 -0.031 0.000 2.952 491 M HA 0.245 4.726 4.480 0.002 0.000 0.259 491 M C -0.604 175.679 176.300 -0.029 0.000 1.306 491 M CA -0.360 54.913 55.300 -0.044 0.000 0.626 491 M CB 1.025 33.583 32.600 -0.071 0.000 1.423 491 M HN -0.198 nan 8.290 nan 0.000 0.459 492 K N 0.386 120.779 120.400 -0.012 0.000 2.295 492 K HA 0.191 4.512 4.320 0.002 0.000 0.270 492 K C 1.535 178.131 176.600 -0.007 0.000 1.011 492 K CA -0.265 56.026 56.287 0.008 0.000 0.953 492 K CB 1.749 34.257 32.500 0.014 0.000 0.956 492 K HN 0.302 nan 8.250 nan 0.000 0.477 493 V N -0.870 119.052 119.914 0.014 0.000 2.469 493 V HA -0.260 3.861 4.120 0.002 0.000 0.251 493 V C 0.833 176.913 176.094 -0.022 0.000 1.064 493 V CA 1.669 63.961 62.300 -0.014 0.000 1.066 493 V CB -0.412 31.422 31.823 0.018 0.000 0.667 493 V HN 0.642 nan 8.190 nan 0.000 0.461 494 D N 0.930 121.329 120.400 -0.002 0.000 2.929 494 D HA 0.330 4.971 4.640 0.002 0.000 0.246 494 D C 1.170 177.464 176.300 -0.011 0.000 1.237 494 D CA 0.620 54.617 54.000 -0.006 0.000 1.171 494 D CB -0.620 40.185 40.800 0.008 0.000 0.933 494 D HN 0.476 nan 8.370 nan 0.000 0.216 495 G N 0.000 108.798 108.800 -0.004 0.000 5.446 495 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 495 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 495 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925