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 3occ_1_B DATA FIRST_RESID 3 DATA SEQUENCE TPHINAEMGD FADVVLMPGD PLRAKFIAET FLQDVREVNN VRGMLGFTGT DATA SEQUENCE YKGRKISVMG HGMGIPSCSI YAKELITDFG VKKIIRVGSC GAVRTDVKLR DATA SEQUENCE DVVIGMGACT DSKVNRMRFK DHDYAAIADF EMTRNAVDAA KAKGVNVRVG DATA SEQUENCE NLFSADLFYT PDPQMFDVME KYGILGVEME AAGIYGVAAE FGAKALTICT DATA SEQUENCE VSDHIRTGEQ TTAAERQTTF NDMIEIALES VLLGDNA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.626 174.700 -0.123 0.000 1.109 3 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 3 T CB 0.000 68.878 68.868 0.016 0.000 0.612 4 P HA 0.170 nan 4.420 nan 0.000 0.234 4 P C 0.533 177.608 177.300 -0.376 0.000 1.167 4 P CA 0.978 63.838 63.100 -0.400 0.000 0.763 4 P CB -0.185 31.159 31.700 -0.593 0.000 0.835 5 H N -2.342 116.749 119.070 0.035 0.000 2.788 5 H HA 0.348 4.904 4.556 -0.001 0.000 0.262 5 H C 0.579 176.013 175.328 0.177 0.000 0.968 5 H CA -0.129 55.957 56.048 0.063 0.000 1.218 5 H CB 0.657 30.350 29.762 -0.115 0.000 1.443 5 H HN 0.015 nan 8.280 nan 0.000 0.478 6 I N 2.861 123.579 120.570 0.248 0.000 2.468 6 I HA 0.113 4.282 4.170 -0.001 0.000 0.285 6 I C -0.512 175.726 176.117 0.202 0.000 1.039 6 I CA -0.796 60.647 61.300 0.238 0.000 1.074 6 I CB 1.588 39.744 38.000 0.261 0.000 1.228 6 I HN 0.270 nan 8.210 nan 0.000 0.436 7 N N 5.295 124.073 118.700 0.129 0.000 2.451 7 N HA 0.292 5.032 4.740 -0.001 0.000 0.264 7 N C -0.306 175.253 175.510 0.082 0.000 1.167 7 N CA -0.360 52.749 53.050 0.098 0.000 0.898 7 N CB 0.666 39.180 38.487 0.046 0.000 1.176 7 N HN 0.516 nan 8.380 nan 0.000 0.507 8 A N 0.257 123.160 122.820 0.138 0.000 2.281 8 A HA 0.560 4.880 4.320 -0.001 0.000 0.329 8 A C 0.132 177.907 177.584 0.317 0.000 1.122 8 A CA -0.650 51.436 52.037 0.083 0.000 0.850 8 A CB 1.151 20.055 19.000 -0.160 0.000 1.207 8 A HN 0.335 nan 8.150 nan 0.000 0.495 9 E N 0.507 120.851 120.200 0.240 0.000 2.222 9 E HA 0.392 4.742 4.350 -0.001 0.000 0.272 9 E C -0.477 176.382 176.600 0.432 0.000 0.982 9 E CA -0.974 55.597 56.400 0.284 0.000 0.842 9 E CB 1.113 30.888 29.700 0.124 0.000 1.144 9 E HN 0.637 nan 8.360 nan 0.000 0.397 10 M N 1.045 120.818 119.600 0.289 0.000 2.250 10 M HA 0.155 4.634 4.480 -0.001 0.000 0.337 10 M C 0.955 177.387 176.300 0.220 0.000 1.161 10 M CA 1.762 57.218 55.300 0.261 0.000 1.088 10 M CB -0.161 32.449 32.600 0.016 0.000 1.639 10 M HN 0.810 nan 8.290 nan 0.000 0.447 11 G N 2.740 111.685 108.800 0.243 0.000 2.284 11 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.230 11 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.230 11 G C 0.737 175.702 174.900 0.110 0.000 1.021 11 G CA 0.341 45.530 45.100 0.149 0.000 0.619 11 G HN 0.701 nan 8.290 nan 0.000 0.510 12 D N 0.102 120.554 120.400 0.087 0.000 2.224 12 D HA 0.165 4.804 4.640 -0.001 0.000 0.205 12 D C 0.800 176.916 176.300 -0.307 0.000 0.965 12 D CA 0.580 54.484 54.000 -0.160 0.000 0.852 12 D CB -0.042 40.560 40.800 -0.330 0.000 0.947 12 D HN 0.421 nan 8.370 nan 0.000 0.494 13 F N 0.228 120.185 119.950 0.011 0.000 2.425 13 F HA 0.510 5.037 4.527 -0.001 0.000 0.331 13 F C 0.952 176.778 175.800 0.043 0.000 1.085 13 F CA -1.210 56.783 58.000 -0.011 0.000 1.028 13 F CB 1.106 40.071 39.000 -0.058 0.000 1.177 13 F HN -0.246 nan 8.300 nan 0.000 0.487 14 A N 1.414 124.368 122.820 0.224 0.000 2.292 14 A HA 0.125 4.445 4.320 -0.001 0.000 0.265 14 A C 1.155 178.836 177.584 0.161 0.000 1.133 14 A CA 0.008 52.139 52.037 0.157 0.000 0.807 14 A CB 0.017 19.090 19.000 0.123 0.000 1.102 14 A HN 0.834 nan 8.150 nan 0.000 0.502 15 D N -1.000 119.470 120.400 0.117 0.000 2.347 15 D HA -0.005 4.635 4.640 -0.001 0.000 0.215 15 D C 0.059 176.408 176.300 0.082 0.000 0.976 15 D CA 0.639 54.697 54.000 0.098 0.000 0.884 15 D CB -0.313 40.534 40.800 0.079 0.000 0.915 15 D HN 0.088 nan 8.370 nan 0.000 0.526 16 V N 1.082 121.045 119.914 0.082 0.000 2.487 16 V HA 0.351 4.470 4.120 -0.001 0.000 0.298 16 V C -0.312 175.826 176.094 0.073 0.000 1.028 16 V CA -0.968 61.370 62.300 0.064 0.000 0.860 16 V CB 2.371 34.224 31.823 0.050 0.000 0.991 16 V HN -0.097 nan 8.190 nan 0.000 0.427 17 V N 5.808 125.756 119.914 0.056 0.000 2.483 17 V HA 0.463 4.582 4.120 -0.001 0.000 0.297 17 V C -0.469 175.648 176.094 0.039 0.000 1.027 17 V CA -0.626 61.710 62.300 0.059 0.000 0.855 17 V CB 1.648 33.488 31.823 0.029 0.000 0.995 17 V HN 0.607 nan 8.190 nan 0.000 0.424 18 L N 5.877 127.118 121.223 0.030 0.000 2.349 18 L HA 0.547 4.887 4.340 -0.001 0.000 0.275 18 L C 0.076 176.959 176.870 0.023 0.000 1.115 18 L CA 0.573 55.418 54.840 0.009 0.000 0.820 18 L CB 0.960 42.999 42.059 -0.034 0.000 1.135 18 L HN 0.563 nan 8.230 nan 0.000 0.445 19 M N 6.261 125.881 119.600 0.033 0.000 2.106 19 M HA 0.396 4.876 4.480 -0.001 0.000 0.288 19 M C -2.558 173.710 176.300 -0.053 0.000 0.941 19 M CA -1.504 53.808 55.300 0.019 0.000 0.934 19 M CB 2.318 35.009 32.600 0.151 0.000 1.551 19 M HN 0.272 nan 8.290 nan 0.000 0.437 20 P HA 0.276 nan 4.420 nan 0.000 0.281 20 P C 0.402 177.310 177.300 -0.653 0.000 1.264 20 P CA -0.250 62.706 63.100 -0.240 0.000 0.824 20 P CB 1.236 32.871 31.700 -0.108 0.000 1.092 21 G N -0.029 108.428 108.800 -0.570 0.000 2.421 21 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.217 21 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.217 21 G C 0.311 175.052 174.900 -0.265 0.000 1.143 21 G CA 0.533 45.306 45.100 -0.545 0.000 0.784 21 G HN 0.536 nan 8.290 nan 0.000 0.541 22 D N 0.259 120.556 120.400 -0.170 0.000 2.317 22 D HA 0.248 4.888 4.640 -0.001 0.000 0.234 22 D C -1.080 175.176 176.300 -0.073 0.000 1.112 22 D CA -2.624 51.321 54.000 -0.092 0.000 0.840 22 D CB 2.056 42.817 40.800 -0.065 0.000 1.078 22 D HN 0.013 nan 8.370 nan 0.000 0.486 23 P HA -0.115 nan 4.420 nan 0.000 0.222 23 P C 1.577 178.916 177.300 0.066 0.000 1.147 23 P CA 0.690 63.789 63.100 -0.003 0.000 0.790 23 P CB 0.449 32.142 31.700 -0.012 0.000 0.780 24 L N -0.772 120.471 121.223 0.033 0.000 2.156 24 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 24 L C 3.036 179.935 176.870 0.048 0.000 1.095 24 L CA 0.933 55.800 54.840 0.044 0.000 0.770 24 L CB -0.694 41.369 42.059 0.008 0.000 0.914 24 L HN -0.066 nan 8.230 nan 0.000 0.439 25 R N 0.605 121.115 120.500 0.016 0.000 2.115 25 R HA -0.100 4.239 4.340 -0.001 0.000 0.226 25 R C 2.344 178.697 176.300 0.089 0.000 1.100 25 R CA 1.132 57.256 56.100 0.041 0.000 0.980 25 R CB -0.080 30.208 30.300 -0.020 0.000 0.875 25 R HN 0.304 nan 8.270 nan 0.000 0.445 26 A N 1.409 124.269 122.820 0.066 0.000 1.902 26 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 26 A C 2.065 179.656 177.584 0.012 0.000 1.181 26 A CA 1.588 53.683 52.037 0.097 0.000 0.623 26 A CB -0.453 18.646 19.000 0.165 0.000 0.818 26 A HN 0.341 nan 8.150 nan 0.000 0.443 27 K N -1.478 118.919 120.400 -0.005 0.000 2.026 27 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 27 K C 1.851 178.280 176.600 -0.285 0.000 1.048 27 K CA 1.758 57.803 56.287 -0.403 0.000 0.929 27 K CB -0.353 32.103 32.500 -0.073 0.000 0.713 27 K HN 0.417 nan 8.250 nan 0.000 0.439 28 F N 1.589 121.440 119.950 -0.165 0.000 2.102 28 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 28 F C 1.835 177.611 175.800 -0.039 0.000 1.105 28 F CA 1.453 59.392 58.000 -0.102 0.000 1.239 28 F CB -0.137 38.828 39.000 -0.058 0.000 0.991 28 F HN -0.016 nan 8.300 nan 0.000 0.474 29 I N 0.332 120.972 120.570 0.116 0.000 2.127 29 I HA -0.360 3.810 4.170 -0.001 0.000 0.241 29 I C 2.720 178.851 176.117 0.022 0.000 1.075 29 I CA 1.447 62.831 61.300 0.139 0.000 1.334 29 I CB -0.937 37.111 38.000 0.080 0.000 1.040 29 I HN 0.262 nan 8.210 nan 0.000 0.405 30 A N 0.165 122.895 122.820 -0.150 0.000 1.902 30 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 30 A C 2.210 179.666 177.584 -0.213 0.000 1.181 30 A CA 1.809 53.734 52.037 -0.186 0.000 0.623 30 A CB -0.624 18.132 19.000 -0.406 0.000 0.818 30 A HN 0.462 nan 8.150 nan 0.000 0.443 31 E N -1.132 118.864 120.200 -0.339 0.000 2.204 31 E HA -0.088 4.262 4.350 -0.001 0.000 0.194 31 E C 1.820 178.222 176.600 -0.330 0.000 0.989 31 E CA 1.451 57.664 56.400 -0.311 0.000 0.824 31 E CB -0.089 29.416 29.700 -0.324 0.000 0.756 31 E HN 0.612 nan 8.360 nan 0.000 0.477 32 T N -0.473 113.813 114.554 -0.446 0.000 3.031 32 T HA 0.041 4.391 4.350 -0.001 0.000 0.254 32 T C 1.068 175.457 174.700 -0.517 0.000 1.060 32 T CA 0.588 62.328 62.100 -0.600 0.000 1.135 32 T CB 0.036 68.286 68.868 -1.030 0.000 0.896 32 T HN 0.073 nan 8.240 nan 0.000 0.472 33 F N 0.384 120.239 119.950 -0.158 0.000 2.694 33 F HA 0.459 4.986 4.527 -0.001 0.000 0.292 33 F C 0.614 176.458 175.800 0.072 0.000 1.121 33 F CA -0.207 57.785 58.000 -0.013 0.000 1.352 33 F CB 0.292 39.277 39.000 -0.025 0.000 1.107 33 F HN -0.050 nan 8.300 nan 0.000 0.597 34 L N 0.368 121.687 121.223 0.160 0.000 2.334 34 L HA 0.501 4.841 4.340 -0.001 0.000 0.272 34 L C -0.542 176.355 176.870 0.045 0.000 1.020 34 L CA -1.098 53.821 54.840 0.132 0.000 0.812 34 L CB 1.213 43.333 42.059 0.101 0.000 1.264 34 L HN -0.149 nan 8.230 nan 0.000 0.439 35 Q N 0.369 120.196 119.800 0.045 0.000 2.214 35 Q HA 0.272 4.612 4.340 -0.001 0.000 0.251 35 Q C -0.766 175.242 176.000 0.015 0.000 0.936 35 Q CA -0.316 55.493 55.803 0.010 0.000 0.894 35 Q CB 0.958 29.695 28.738 -0.001 0.000 1.252 35 Q HN 0.429 nan 8.270 nan 0.000 0.448 36 D N -0.264 120.138 120.400 0.003 0.000 2.699 36 D HA -0.143 4.496 4.640 -0.001 0.000 0.239 36 D C -1.036 175.276 176.300 0.019 0.000 1.136 36 D CA 0.365 54.369 54.000 0.008 0.000 0.668 36 D CB -1.287 39.519 40.800 0.009 0.000 1.060 36 D HN 0.171 nan 8.370 nan 0.000 0.429 37 V N 0.043 119.969 119.914 0.020 0.000 2.583 37 V HA 0.549 4.669 4.120 -0.001 0.000 0.287 37 V C 1.205 177.343 176.094 0.072 0.000 1.051 37 V CA 0.450 62.780 62.300 0.050 0.000 1.010 37 V CB 1.443 33.280 31.823 0.024 0.000 0.988 37 V HN 0.436 nan 8.190 nan 0.000 0.478 38 R N 3.242 123.796 120.500 0.088 0.000 2.637 38 R HA 0.610 4.950 4.340 -0.001 0.000 0.291 38 R C -0.261 176.093 176.300 0.089 0.000 0.963 38 R CA -0.813 55.325 56.100 0.064 0.000 0.901 38 R CB 0.966 31.259 30.300 -0.011 0.000 1.160 38 R HN 0.857 nan 8.270 nan 0.000 0.457 39 E N 1.447 121.667 120.200 0.034 0.000 2.259 39 E HA 0.283 4.633 4.350 -0.001 0.000 0.281 39 E C 0.391 176.813 176.600 -0.298 0.000 1.037 39 E CA 0.162 56.407 56.400 -0.258 0.000 0.854 39 E CB 1.353 30.925 29.700 -0.214 0.000 1.051 39 E HN 0.550 nan 8.360 nan 0.000 0.409 40 V N 1.249 120.900 119.914 -0.438 0.000 3.604 40 V HA 0.347 4.467 4.120 -0.001 0.000 0.277 40 V C 0.324 176.202 176.094 -0.360 0.000 1.399 40 V CA -0.254 61.796 62.300 -0.416 0.000 1.034 40 V CB 0.120 31.556 31.823 -0.646 0.000 0.824 40 V HN 0.600 nan 8.190 nan 0.000 0.439 41 N N 1.291 119.786 118.700 -0.342 0.000 2.264 41 N HA 0.371 5.110 4.740 -0.001 0.000 0.288 41 N C -0.688 174.707 175.510 -0.191 0.000 1.094 41 N CA 0.347 53.287 53.050 -0.182 0.000 0.817 41 N CB 2.166 40.619 38.487 -0.056 0.000 1.604 41 N HN 0.553 nan 8.380 nan 0.000 0.473 42 N N 0.919 119.562 118.700 -0.096 0.000 2.039 42 N HA 0.048 4.788 4.740 -0.001 0.000 0.228 42 N C -0.863 174.641 175.510 -0.009 0.000 1.369 42 N CA -0.309 52.698 53.050 -0.072 0.000 0.806 42 N CB 0.600 39.041 38.487 -0.077 0.000 1.190 42 N HN 0.022 nan 8.380 nan 0.000 0.506 43 V N 2.377 122.307 119.914 0.025 0.000 2.694 43 V HA -0.019 4.101 4.120 -0.001 0.000 0.306 43 V C 1.113 177.261 176.094 0.091 0.000 1.054 43 V CA 0.604 62.940 62.300 0.061 0.000 1.161 43 V CB -0.020 31.856 31.823 0.089 0.000 0.916 43 V HN 0.516 nan 8.190 nan 0.000 0.490 44 R N 2.834 123.382 120.500 0.079 0.000 3.863 44 R HA -0.235 4.105 4.340 -0.001 0.000 0.313 44 R C 1.261 177.601 176.300 0.066 0.000 1.202 44 R CA 0.704 56.858 56.100 0.090 0.000 0.852 44 R CB -1.924 28.467 30.300 0.151 0.000 1.292 44 R HN 1.543 nan 8.270 nan 0.000 0.519 45 G N -0.351 108.472 108.800 0.038 0.000 2.168 45 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.263 45 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.263 45 G C 0.128 175.027 174.900 -0.001 0.000 0.977 45 G CA 0.460 45.571 45.100 0.019 0.000 0.659 45 G HN 0.262 nan 8.290 nan 0.000 0.533 46 M N 1.684 121.278 119.600 -0.009 0.000 3.213 46 M HA 0.565 5.045 4.480 -0.001 0.000 0.275 46 M C 0.301 176.524 176.300 -0.129 0.000 1.424 46 M CA -1.343 53.901 55.300 -0.092 0.000 1.561 46 M CB -0.272 32.225 32.600 -0.171 0.000 1.109 46 M HN 0.010 nan 8.290 nan 0.000 0.552 47 L N 2.594 123.759 121.223 -0.096 0.000 2.540 47 L HA 0.433 4.773 4.340 -0.001 0.000 0.276 47 L C 0.883 177.609 176.870 -0.239 0.000 1.212 47 L CA 0.273 55.008 54.840 -0.175 0.000 0.893 47 L CB -0.267 41.811 42.059 0.032 0.000 1.138 47 L HN 0.711 nan 8.230 nan 0.000 0.491 48 G N 2.798 111.306 108.800 -0.487 0.000 2.563 48 G HA2 0.732 4.692 3.960 -0.001 0.000 0.302 48 G HA3 0.732 4.692 3.960 -0.001 0.000 0.302 48 G C -1.620 172.818 174.900 -0.770 0.000 1.301 48 G CA -0.318 44.574 45.100 -0.347 0.000 0.965 48 G HN 0.245 nan 8.290 nan 0.000 0.480 49 F N -0.627 119.297 119.950 -0.043 0.000 2.613 49 F HA 0.693 5.220 4.527 -0.001 0.000 0.310 49 F C 0.155 175.909 175.800 -0.077 0.000 1.085 49 F CA -0.683 57.272 58.000 -0.075 0.000 0.945 49 F CB 2.997 41.977 39.000 -0.034 0.000 1.298 49 F HN 0.391 nan 8.300 nan 0.000 0.455 50 T N 0.690 115.296 114.554 0.086 0.000 2.886 50 T HA 0.783 5.132 4.350 -0.001 0.000 0.292 50 T C -0.273 174.467 174.700 0.067 0.000 1.012 50 T CA -0.806 61.320 62.100 0.044 0.000 0.982 50 T CB 1.908 70.737 68.868 -0.064 0.000 1.018 50 T HN 0.988 nan 8.240 nan 0.000 0.451 51 G N 1.083 109.927 108.800 0.074 0.000 2.731 51 G HA2 0.749 4.708 3.960 -0.001 0.000 0.309 51 G HA3 0.749 4.708 3.960 -0.001 0.000 0.309 51 G C -0.989 173.957 174.900 0.076 0.000 1.273 51 G CA -0.554 44.586 45.100 0.067 0.000 0.798 51 G HN 0.871 nan 8.290 nan 0.000 0.509 52 T N -2.666 111.936 114.554 0.080 0.000 2.887 52 T HA 0.650 5.000 4.350 -0.001 0.000 0.288 52 T C -1.542 173.250 174.700 0.154 0.000 1.021 52 T CA -0.593 61.565 62.100 0.096 0.000 1.000 52 T CB 2.096 70.996 68.868 0.053 0.000 1.034 52 T HN 0.746 nan 8.240 nan 0.000 0.467 53 Y N 1.996 122.317 120.300 0.035 0.000 2.326 53 Y HA 0.401 4.950 4.550 -0.001 0.000 0.331 53 Y C 0.433 176.354 175.900 0.034 0.000 0.962 53 Y CA -0.761 57.364 58.100 0.043 0.000 1.167 53 Y CB 0.950 39.439 38.460 0.049 0.000 1.148 53 Y HN 0.939 nan 8.280 nan 0.000 0.463 54 K N 4.773 124.905 120.400 -0.446 0.000 3.071 54 K HA -0.269 4.050 4.320 -0.001 0.000 0.262 54 K C 0.918 177.448 176.600 -0.117 0.000 0.977 54 K CA 1.009 57.104 56.287 -0.321 0.000 0.721 54 K CB -1.728 30.518 32.500 -0.423 0.000 1.293 54 K HN 1.293 nan 8.250 nan 0.000 0.475 55 G N -0.162 108.604 108.800 -0.057 0.000 2.199 55 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.254 55 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.254 55 G C 0.020 174.933 174.900 0.022 0.000 0.982 55 G CA 0.368 45.461 45.100 -0.013 0.000 0.632 55 G HN 0.332 nan 8.290 nan 0.000 0.529 56 R N 0.999 121.529 120.500 0.050 0.000 2.312 56 R HA 0.434 4.773 4.340 -0.001 0.000 0.311 56 R C 0.211 176.569 176.300 0.095 0.000 1.004 56 R CA -0.607 55.540 56.100 0.078 0.000 0.902 56 R CB 0.697 31.061 30.300 0.106 0.000 1.073 56 R HN 0.283 nan 8.270 nan 0.000 0.457 57 K N 4.463 124.909 120.400 0.078 0.000 2.412 57 K HA 0.141 4.460 4.320 -0.001 0.000 0.281 57 K C -0.467 176.188 176.600 0.092 0.000 1.027 57 K CA 0.109 56.444 56.287 0.079 0.000 0.989 57 K CB 0.466 33.006 32.500 0.067 0.000 0.935 57 K HN 0.380 nan 8.250 nan 0.000 0.475 58 I N 2.347 122.975 120.570 0.097 0.000 2.656 58 I HA 0.156 4.325 4.170 -0.001 0.000 0.292 58 I C -0.422 175.755 176.117 0.101 0.000 1.144 58 I CA -0.565 60.791 61.300 0.093 0.000 1.038 58 I CB 2.000 40.050 38.000 0.084 0.000 1.244 58 I HN 0.561 nan 8.210 nan 0.000 0.420 59 S N 3.719 119.492 115.700 0.121 0.000 2.638 59 S HA 0.745 5.215 4.470 -0.001 0.000 0.298 59 S C -0.660 174.027 174.600 0.145 0.000 1.111 59 S CA -0.642 57.654 58.200 0.161 0.000 1.027 59 S CB 2.832 66.205 63.200 0.287 0.000 1.064 59 S HN 0.436 nan 8.310 nan 0.000 0.525 60 V N 3.344 123.368 119.914 0.182 0.000 2.668 60 V HA 0.744 4.864 4.120 -0.001 0.000 0.304 60 V C -1.351 174.867 176.094 0.206 0.000 1.071 60 V CA -0.460 61.933 62.300 0.155 0.000 0.894 60 V CB 1.541 33.432 31.823 0.114 0.000 1.008 60 V HN 0.941 nan 8.190 nan 0.000 0.425 61 M N 5.699 125.364 119.600 0.110 0.000 2.371 61 M HA 0.724 5.203 4.480 -0.001 0.000 0.287 61 M C 0.065 176.319 176.300 -0.078 0.000 1.149 61 M CA -0.195 55.131 55.300 0.044 0.000 0.929 61 M CB 2.021 34.647 32.600 0.043 0.000 1.683 61 M HN 0.834 nan 8.290 nan 0.000 0.470 62 G N 2.275 110.994 108.800 -0.136 0.000 2.554 62 G HA2 0.163 4.123 3.960 -0.001 0.000 0.238 62 G HA3 0.163 4.123 3.960 -0.001 0.000 0.238 62 G C 0.212 174.887 174.900 -0.375 0.000 1.259 62 G CA -0.113 44.834 45.100 -0.254 0.000 0.843 62 G HN 1.019 nan 8.290 nan 0.000 0.582 63 H N 0.514 119.458 119.070 -0.211 0.000 2.893 63 H HA 0.380 4.936 4.556 -0.001 0.000 0.270 63 H C 1.083 176.401 175.328 -0.016 0.000 1.095 63 H CA -0.088 55.845 56.048 -0.191 0.000 1.186 63 H CB 0.262 30.012 29.762 -0.021 0.000 1.562 63 H HN 1.217 nan 8.280 nan 0.000 0.536 64 G N 1.958 110.807 108.800 0.081 0.000 2.782 64 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.228 64 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.228 64 G C -0.461 174.590 174.900 0.251 0.000 1.372 64 G CA -0.158 45.036 45.100 0.157 0.000 0.862 64 G HN 0.279 nan 8.290 nan 0.000 0.547 65 M N 1.273 120.962 119.600 0.148 0.000 2.157 65 M HA 0.550 5.030 4.480 -0.001 0.000 0.354 65 M C 0.745 177.104 176.300 0.100 0.000 1.170 65 M CA 0.768 56.142 55.300 0.125 0.000 1.060 65 M CB 1.006 33.644 32.600 0.062 0.000 1.615 65 M HN 2.475 nan 8.290 nan 0.000 0.460 66 G N 2.124 110.971 108.800 0.078 0.000 2.629 66 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.686 66 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.686 66 G C 0.118 175.008 174.900 -0.018 0.000 1.232 66 G CA -0.926 44.194 45.100 0.034 0.000 0.803 66 G HN 0.769 nan 8.290 nan 0.000 0.638 67 I N 1.067 121.613 120.570 -0.039 0.000 2.163 67 I HA -0.121 4.049 4.170 -0.001 0.000 0.243 67 I C 0.140 176.222 176.117 -0.058 0.000 1.085 67 I CA 2.048 63.305 61.300 -0.071 0.000 1.347 67 I CB -0.682 37.277 38.000 -0.069 0.000 1.044 67 I HN 0.432 nan 8.210 nan 0.000 0.408 68 P HA -0.143 nan 4.420 nan 0.000 0.218 68 P C 1.859 179.120 177.300 -0.065 0.000 1.149 68 P CA 1.360 64.432 63.100 -0.046 0.000 0.817 68 P CB 0.065 31.748 31.700 -0.027 0.000 0.785 69 S N -0.619 115.067 115.700 -0.022 0.000 2.345 69 S HA -0.164 4.306 4.470 -0.001 0.000 0.220 69 S C 2.120 176.750 174.600 0.049 0.000 1.031 69 S CA 1.639 59.847 58.200 0.014 0.000 0.996 69 S CB -1.272 62.002 63.200 0.124 0.000 0.882 69 S HN 0.357 nan 8.310 nan 0.000 0.445 70 C N 0.967 120.287 119.300 0.032 0.000 2.432 70 C HA 0.174 4.634 4.460 -0.001 0.000 0.280 70 C C 2.726 177.697 174.990 -0.031 0.000 1.353 70 C CA 0.659 59.681 59.018 0.006 0.000 1.766 70 C CB -1.714 25.777 27.740 -0.415 0.000 1.924 70 C HN 0.480 nan 8.230 nan 0.000 0.509 71 S N 1.682 117.335 115.700 -0.078 0.000 2.382 71 S HA -0.048 4.421 4.470 -0.001 0.000 0.228 71 S C 1.684 176.212 174.600 -0.119 0.000 1.027 71 S CA 1.803 59.958 58.200 -0.075 0.000 0.991 71 S CB -0.427 62.736 63.200 -0.062 0.000 0.823 71 S HN 0.714 nan 8.310 nan 0.000 0.469 72 I N 0.088 120.523 120.570 -0.225 0.000 2.142 72 I HA -0.218 3.952 4.170 -0.001 0.000 0.240 72 I C 2.038 177.948 176.117 -0.345 0.000 1.078 72 I CA 1.459 62.523 61.300 -0.393 0.000 1.343 72 I CB -0.384 37.167 38.000 -0.747 0.000 1.046 72 I HN 0.256 nan 8.210 nan 0.000 0.405 73 Y N 0.554 120.771 120.300 -0.139 0.000 2.242 73 Y HA -0.180 4.370 4.550 -0.001 0.000 0.291 73 Y C 2.576 178.411 175.900 -0.109 0.000 1.137 73 Y CA 1.209 59.248 58.100 -0.102 0.000 1.181 73 Y CB -0.876 37.552 38.460 -0.054 0.000 0.989 73 Y HN 0.120 nan 8.280 nan 0.000 0.527 74 A N 0.106 122.955 122.820 0.049 0.000 1.898 74 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 74 A C 2.338 179.885 177.584 -0.063 0.000 1.181 74 A CA 1.561 53.598 52.037 -0.000 0.000 0.620 74 A CB -0.490 18.515 19.000 0.008 0.000 0.819 74 A HN 0.210 nan 8.150 nan 0.000 0.442 75 K N 0.442 120.767 120.400 -0.126 0.000 2.009 75 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 75 K C 1.755 178.183 176.600 -0.288 0.000 1.049 75 K CA 2.111 58.207 56.287 -0.318 0.000 0.929 75 K CB -0.432 31.837 32.500 -0.385 0.000 0.714 75 K HN 0.651 nan 8.250 nan 0.000 0.440 76 E N 0.539 120.647 120.200 -0.153 0.000 2.110 76 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 76 E C 2.257 178.901 176.600 0.073 0.000 0.988 76 E CA 1.020 57.398 56.400 -0.036 0.000 0.804 76 E CB -0.102 29.639 29.700 0.069 0.000 0.745 76 E HN 0.261 nan 8.360 nan 0.000 0.458 77 L N 0.588 121.814 121.223 0.005 0.000 2.046 77 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 77 L C 2.407 179.291 176.870 0.023 0.000 1.077 77 L CA 1.004 55.822 54.840 -0.036 0.000 0.747 77 L CB -0.319 41.609 42.059 -0.218 0.000 0.896 77 L HN 0.156 nan 8.230 nan 0.000 0.432 78 I N -0.554 119.999 120.570 -0.027 0.000 2.193 78 I HA -0.249 3.920 4.170 -0.001 0.000 0.240 78 I C 2.708 178.809 176.117 -0.027 0.000 1.084 78 I CA 1.917 63.211 61.300 -0.010 0.000 1.365 78 I CB -0.464 37.534 38.000 -0.004 0.000 1.064 78 I HN 0.382 nan 8.210 nan 0.000 0.410 79 T N -2.941 111.545 114.554 -0.113 0.000 3.014 79 T HA -0.027 4.323 4.350 -0.001 0.000 0.263 79 T C 1.284 175.914 174.700 -0.118 0.000 1.078 79 T CA 0.968 62.999 62.100 -0.115 0.000 1.135 79 T CB -0.117 68.623 68.868 -0.214 0.000 0.895 79 T HN 0.162 nan 8.240 nan 0.000 0.480 80 D N -0.237 120.074 120.400 -0.148 0.000 2.423 80 D HA 0.239 4.879 4.640 -0.001 0.000 0.212 80 D C 0.522 176.447 176.300 -0.625 0.000 1.060 80 D CA 0.260 54.042 54.000 -0.362 0.000 0.872 80 D CB 0.108 40.660 40.800 -0.412 0.000 1.012 80 D HN 0.491 nan 8.370 nan 0.000 0.503 81 F N -0.312 119.630 119.950 -0.014 0.000 2.729 81 F HA 0.328 4.855 4.527 -0.001 0.000 0.315 81 F C 1.545 177.370 175.800 0.041 0.000 1.102 81 F CA -0.201 57.824 58.000 0.041 0.000 1.204 81 F CB 1.032 40.063 39.000 0.052 0.000 1.052 81 F HN -0.032 nan 8.300 nan 0.000 0.551 82 G N 1.100 109.966 108.800 0.110 0.000 2.153 82 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.252 82 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.252 82 G C 0.163 175.121 174.900 0.096 0.000 0.994 82 G CA 0.170 45.322 45.100 0.087 0.000 0.698 82 G HN 0.150 nan 8.290 nan 0.000 0.521 83 V N 0.043 120.013 119.914 0.095 0.000 2.585 83 V HA 0.161 4.281 4.120 -0.001 0.000 0.296 83 V C 1.586 177.716 176.094 0.059 0.000 1.035 83 V CA 1.335 63.677 62.300 0.070 0.000 1.084 83 V CB 1.358 33.195 31.823 0.024 0.000 0.953 83 V HN 0.463 nan 8.190 nan 0.000 0.483 84 K N 2.876 123.312 120.400 0.061 0.000 2.276 84 K HA 0.231 4.550 4.320 -0.001 0.000 0.198 84 K C 0.277 176.909 176.600 0.052 0.000 1.052 84 K CA 0.541 56.862 56.287 0.056 0.000 0.984 84 K CB 0.351 32.883 32.500 0.054 0.000 0.836 84 K HN 0.495 nan 8.250 nan 0.000 0.490 85 K N 1.081 121.510 120.400 0.049 0.000 2.482 85 K HA 0.429 4.748 4.320 -0.001 0.000 0.251 85 K C -1.194 175.434 176.600 0.045 0.000 0.936 85 K CA -0.358 55.956 56.287 0.045 0.000 0.791 85 K CB 2.417 34.940 32.500 0.037 0.000 1.213 85 K HN -0.091 nan 8.250 nan 0.000 0.428 86 I N 4.429 125.032 120.570 0.054 0.000 2.406 86 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 86 I C -0.503 175.654 176.117 0.067 0.000 0.999 86 I CA -0.819 60.515 61.300 0.056 0.000 1.124 86 I CB 1.480 39.517 38.000 0.062 0.000 1.289 86 I HN 0.412 nan 8.210 nan 0.000 0.441 87 I N 6.339 126.940 120.570 0.051 0.000 2.382 87 I HA 0.358 4.527 4.170 -0.001 0.000 0.285 87 I C 0.192 176.344 176.117 0.057 0.000 1.007 87 I CA -0.611 60.719 61.300 0.050 0.000 1.142 87 I CB 1.318 39.325 38.000 0.012 0.000 1.289 87 I HN 0.557 nan 8.210 nan 0.000 0.453 88 R N 6.435 126.983 120.500 0.081 0.000 2.389 88 R HA 0.400 4.739 4.340 -0.001 0.000 0.295 88 R C -0.739 175.600 176.300 0.066 0.000 1.075 88 R CA -0.298 55.865 56.100 0.105 0.000 1.005 88 R CB 0.920 31.281 30.300 0.101 0.000 0.987 88 R HN 0.529 nan 8.270 nan 0.000 0.452 89 V N 2.399 122.344 119.914 0.052 0.000 2.276 89 V HA 0.639 4.759 4.120 -0.001 0.000 0.268 89 V C 0.221 176.344 176.094 0.048 0.000 1.032 89 V CA -0.471 61.844 62.300 0.025 0.000 0.810 89 V CB 0.843 32.658 31.823 -0.013 0.000 1.060 89 V HN 0.844 nan 8.190 nan 0.000 0.446 90 G N 2.940 111.777 108.800 0.061 0.000 2.820 90 G HA2 0.783 4.742 3.960 -0.001 0.000 0.291 90 G HA3 0.783 4.742 3.960 -0.001 0.000 0.291 90 G C -0.248 174.704 174.900 0.087 0.000 1.323 90 G CA -0.147 45.003 45.100 0.083 0.000 1.055 90 G HN 1.016 nan 8.290 nan 0.000 0.520 91 S N -2.435 113.329 115.700 0.107 0.000 2.747 91 S HA 0.777 5.247 4.470 -0.001 0.000 0.300 91 S C -0.072 174.545 174.600 0.028 0.000 1.121 91 S CA -0.163 58.080 58.200 0.072 0.000 0.995 91 S CB 1.056 64.381 63.200 0.209 0.000 1.113 91 S HN 1.883 nan 8.310 nan 0.000 0.547 92 C N -1.552 117.736 119.300 -0.020 0.000 3.312 92 C HA 0.905 5.365 4.460 -0.001 0.000 0.332 92 C C 0.079 175.027 174.990 -0.070 0.000 1.340 92 C CA -0.425 58.580 59.018 -0.021 0.000 1.265 92 C CB 0.680 28.400 27.740 -0.033 0.000 1.563 92 C HN 1.279 nan 8.230 nan 0.000 0.471 93 G N 0.523 109.262 108.800 -0.101 0.000 2.356 93 G HA2 0.772 4.732 3.960 -0.001 0.000 0.322 93 G HA3 0.772 4.732 3.960 -0.001 0.000 0.322 93 G C -0.177 174.549 174.900 -0.291 0.000 1.125 93 G CA 0.088 45.063 45.100 -0.208 0.000 0.885 93 G HN 1.754 nan 8.290 nan 0.000 0.467 94 A N 1.237 123.798 122.820 -0.432 0.000 2.309 94 A HA 0.544 4.864 4.320 -0.001 0.000 0.298 94 A C 1.183 178.381 177.584 -0.644 0.000 1.165 94 A CA -0.071 51.656 52.037 -0.517 0.000 0.821 94 A CB 1.268 19.890 19.000 -0.631 0.000 1.102 94 A HN 1.563 nan 8.150 nan 0.000 0.500 95 V N 0.391 120.083 119.914 -0.369 0.000 3.523 95 V HA 0.267 4.387 4.120 -0.001 0.000 0.255 95 V C 0.756 176.801 176.094 -0.082 0.000 1.226 95 V CA 0.156 62.301 62.300 -0.258 0.000 1.092 95 V CB -0.732 30.995 31.823 -0.161 0.000 0.817 95 V HN 0.694 nan 8.190 nan 0.000 0.458 96 R N 1.972 122.439 120.500 -0.054 0.000 2.390 96 R HA 0.352 4.692 4.340 -0.001 0.000 0.291 96 R C 1.706 178.086 176.300 0.133 0.000 1.070 96 R CA 0.602 56.720 56.100 0.030 0.000 1.014 96 R CB 1.287 31.595 30.300 0.014 0.000 1.007 96 R HN 0.564 nan 8.270 nan 0.000 0.466 97 T N -2.141 112.473 114.554 0.099 0.000 2.962 97 T HA -0.133 4.216 4.350 -0.001 0.000 0.270 97 T C 1.045 175.773 174.700 0.046 0.000 1.088 97 T CA 1.200 63.342 62.100 0.070 0.000 1.127 97 T CB -0.092 68.778 68.868 0.003 0.000 0.883 97 T HN 0.675 nan 8.240 nan 0.000 0.493 98 D N 0.900 121.327 120.400 0.046 0.000 2.328 98 D HA 0.096 4.736 4.640 -0.001 0.000 0.221 98 D C 0.167 176.489 176.300 0.037 0.000 1.072 98 D CA -0.283 53.732 54.000 0.025 0.000 0.850 98 D CB -0.279 40.527 40.800 0.010 0.000 0.922 98 D HN 0.329 nan 8.370 nan 0.000 0.516 99 V N 0.639 120.598 119.914 0.075 0.000 2.427 99 V HA 0.310 4.430 4.120 -0.001 0.000 0.286 99 V C 0.270 176.433 176.094 0.115 0.000 1.034 99 V CA -0.746 61.587 62.300 0.056 0.000 0.893 99 V CB 1.772 33.598 31.823 0.005 0.000 0.982 99 V HN -0.052 nan 8.190 nan 0.000 0.452 100 K N 3.734 124.171 120.400 0.061 0.000 2.221 100 K HA 0.626 4.945 4.320 -0.001 0.000 0.243 100 K C -0.743 175.878 176.600 0.035 0.000 0.968 100 K CA -0.953 55.376 56.287 0.071 0.000 0.846 100 K CB 2.062 34.575 32.500 0.020 0.000 1.141 100 K HN 0.438 nan 8.250 nan 0.000 0.434 101 L N 2.616 123.865 121.223 0.044 0.000 2.593 101 L HA -0.104 4.235 4.340 -0.001 0.000 0.287 101 L C 0.918 177.760 176.870 -0.047 0.000 1.243 101 L CA 0.830 55.666 54.840 -0.006 0.000 0.890 101 L CB -0.148 41.923 42.059 0.021 0.000 1.134 101 L HN 0.776 nan 8.230 nan 0.000 0.502 102 R N -0.267 120.155 120.500 -0.130 0.000 3.840 102 R HA -0.158 4.182 4.340 -0.001 0.000 0.464 102 R C -0.273 175.950 176.300 -0.128 0.000 0.986 102 R CA 0.840 56.843 56.100 -0.162 0.000 1.305 102 R CB -1.247 29.022 30.300 -0.052 0.000 1.950 102 R HN 0.691 nan 8.270 nan 0.000 0.526 103 D N 0.578 120.919 120.400 -0.099 0.000 2.423 103 D HA 0.164 4.804 4.640 -0.001 0.000 0.238 103 D C 0.140 176.378 176.300 -0.103 0.000 1.142 103 D CA 0.331 54.286 54.000 -0.075 0.000 0.884 103 D CB 0.808 41.578 40.800 -0.050 0.000 1.199 103 D HN -0.121 nan 8.370 nan 0.000 0.438 104 V N 2.281 122.152 119.914 -0.072 0.000 2.427 104 V HA 0.385 4.505 4.120 -0.001 0.000 0.286 104 V C 0.252 176.317 176.094 -0.048 0.000 1.034 104 V CA -0.691 61.567 62.300 -0.070 0.000 0.893 104 V CB 1.504 33.298 31.823 -0.049 0.000 0.982 104 V HN 0.389 nan 8.190 nan 0.000 0.452 105 V N 3.586 123.472 119.914 -0.046 0.000 2.735 105 V HA 0.709 4.828 4.120 -0.001 0.000 0.310 105 V C -0.706 175.382 176.094 -0.010 0.000 1.061 105 V CA -0.729 61.556 62.300 -0.025 0.000 0.913 105 V CB 1.973 33.781 31.823 -0.025 0.000 1.005 105 V HN 0.658 nan 8.190 nan 0.000 0.428 106 I N 3.684 124.256 120.570 0.003 0.000 2.389 106 I HA 0.583 4.752 4.170 -0.001 0.000 0.288 106 I C 0.888 177.031 176.117 0.043 0.000 0.999 106 I CA -0.513 60.797 61.300 0.016 0.000 1.129 106 I CB 1.940 39.938 38.000 -0.003 0.000 1.288 106 I HN 0.913 nan 8.210 nan 0.000 0.444 107 G N 6.616 115.466 108.800 0.085 0.000 2.770 107 G HA2 0.272 4.232 3.960 -0.001 0.000 0.307 107 G HA3 0.272 4.232 3.960 -0.001 0.000 0.307 107 G C 1.051 176.048 174.900 0.160 0.000 0.863 107 G CA -0.531 44.651 45.100 0.138 0.000 1.595 107 G HN 0.863 nan 8.290 nan 0.000 0.496 108 M N 1.801 121.446 119.600 0.074 0.000 2.279 108 M HA 0.165 4.645 4.480 -0.001 0.000 0.264 108 M C 0.864 177.171 176.300 0.012 0.000 1.062 108 M CA 1.389 56.700 55.300 0.017 0.000 1.099 108 M CB 0.196 32.809 32.600 0.022 0.000 1.394 108 M HN 0.269 nan 8.290 nan 0.000 0.426 109 G N 0.143 109.000 108.800 0.096 0.000 2.642 109 G HA2 0.751 4.710 3.960 -0.001 0.000 0.293 109 G HA3 0.751 4.710 3.960 -0.001 0.000 0.293 109 G C -2.010 173.012 174.900 0.204 0.000 1.341 109 G CA -0.491 44.683 45.100 0.123 0.000 0.916 109 G HN 0.438 nan 8.290 nan 0.000 0.474 110 A N -0.026 122.905 122.820 0.185 0.000 2.385 110 A HA 0.597 4.916 4.320 -0.001 0.000 0.290 110 A C 0.074 177.627 177.584 -0.051 0.000 1.094 110 A CA -0.535 51.528 52.037 0.043 0.000 0.729 110 A CB 0.269 19.221 19.000 -0.080 0.000 1.194 110 A HN 0.968 nan 8.150 nan 0.000 0.442 111 C N 0.617 119.864 119.300 -0.089 0.000 2.633 111 C HA 0.873 5.332 4.460 -0.001 0.000 0.345 111 C C 1.110 175.771 174.990 -0.549 0.000 1.384 111 C CA 0.079 58.978 59.018 -0.198 0.000 2.418 111 C CB 0.964 28.690 27.740 -0.022 0.000 2.425 111 C HN 0.974 nan 8.230 nan 0.000 0.705 112 T N -0.686 113.472 114.554 -0.660 0.000 2.893 112 T HA 0.327 4.677 4.350 -0.001 0.000 0.337 112 T C -0.866 173.538 174.700 -0.494 0.000 1.587 112 T CA -0.346 61.265 62.100 -0.816 0.000 1.066 112 T CB 1.096 69.733 68.868 -0.386 0.000 1.414 112 T HN 0.793 nan 8.240 nan 0.000 0.488 113 D N 0.955 121.161 120.400 -0.323 0.000 2.402 113 D HA 0.266 4.906 4.640 -0.001 0.000 0.216 113 D C 0.769 177.059 176.300 -0.016 0.000 1.128 113 D CA -0.208 53.794 54.000 0.003 0.000 0.833 113 D CB 0.328 41.270 40.800 0.236 0.000 0.971 113 D HN 0.314 nan 8.370 nan 0.000 0.503 114 S N 0.007 115.664 115.700 -0.072 0.000 2.603 114 S HA 0.193 4.663 4.470 -0.001 0.000 0.268 114 S C 0.858 175.442 174.600 -0.027 0.000 1.317 114 S CA -0.520 57.655 58.200 -0.041 0.000 1.012 114 S CB 1.321 64.484 63.200 -0.061 0.000 0.926 114 S HN 0.101 nan 8.310 nan 0.000 0.539 115 K N 1.743 122.136 120.400 -0.013 0.000 2.404 115 K HA 0.102 4.422 4.320 -0.001 0.000 0.194 115 K C 1.612 178.208 176.600 -0.007 0.000 1.023 115 K CA 0.503 56.787 56.287 -0.005 0.000 1.094 115 K CB -0.159 32.340 32.500 -0.001 0.000 0.841 115 K HN 0.626 nan 8.250 nan 0.000 0.523 116 V N -1.854 118.050 119.914 -0.017 0.000 2.407 116 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 116 V C 1.287 177.369 176.094 -0.019 0.000 1.055 116 V CA 1.840 64.128 62.300 -0.020 0.000 1.049 116 V CB -0.679 31.127 31.823 -0.029 0.000 0.662 116 V HN 0.297 nan 8.190 nan 0.000 0.455 117 N N 0.217 118.911 118.700 -0.010 0.000 2.354 117 N HA -0.007 4.732 4.740 -0.001 0.000 0.179 117 N C 2.028 177.572 175.510 0.057 0.000 1.021 117 N CA 0.853 53.901 53.050 -0.004 0.000 0.887 117 N CB -0.196 38.323 38.487 0.055 0.000 0.974 117 N HN 0.476 nan 8.380 nan 0.000 0.437 118 R N 0.608 121.143 120.500 0.058 0.000 2.096 118 R HA -0.012 4.327 4.340 -0.001 0.000 0.235 118 R C 2.012 178.333 176.300 0.035 0.000 1.127 118 R CA 1.109 57.248 56.100 0.066 0.000 0.968 118 R CB -0.164 30.156 30.300 0.033 0.000 0.861 118 R HN 0.313 nan 8.270 nan 0.000 0.440 119 M N -0.283 119.324 119.600 0.012 0.000 2.229 119 M HA -0.130 4.350 4.480 -0.001 0.000 0.264 119 M C 2.021 178.320 176.300 -0.001 0.000 1.063 119 M CA 1.591 56.888 55.300 -0.004 0.000 1.114 119 M CB -0.122 32.472 32.600 -0.010 0.000 1.387 119 M HN 0.085 nan 8.290 nan 0.000 0.420 120 R N -1.132 119.373 120.500 0.007 0.000 2.153 120 R HA -0.029 4.310 4.340 -0.001 0.000 0.218 120 R C 0.586 176.958 176.300 0.119 0.000 1.072 120 R CA 0.761 56.864 56.100 0.004 0.000 0.990 120 R CB 0.207 30.453 30.300 -0.088 0.000 0.889 120 R HN 0.164 nan 8.270 nan 0.000 0.452 121 F N 1.075 120.976 119.950 -0.081 0.000 2.841 121 F HA 0.275 4.801 4.527 -0.001 0.000 0.358 121 F C -0.298 175.474 175.800 -0.047 0.000 1.261 121 F CA -0.772 57.212 58.000 -0.026 0.000 1.233 121 F CB 0.133 39.166 39.000 0.055 0.000 1.008 121 F HN -0.185 nan 8.300 nan 0.000 0.507 122 K N 0.848 121.187 120.400 -0.100 0.000 3.035 122 K HA -0.316 4.003 4.320 -0.001 0.000 0.262 122 K C 0.226 176.551 176.600 -0.459 0.000 1.024 122 K CA 1.130 57.263 56.287 -0.257 0.000 0.748 122 K CB -1.318 31.016 32.500 -0.277 0.000 1.247 122 K HN 0.511 nan 8.250 nan 0.000 0.482 123 D N -1.258 119.012 120.400 -0.217 0.000 3.076 123 D HA -0.171 4.469 4.640 -0.001 0.000 0.218 123 D C -0.127 176.079 176.300 -0.157 0.000 1.156 123 D CA 1.898 55.799 54.000 -0.165 0.000 0.921 123 D CB -0.756 39.943 40.800 -0.168 0.000 1.113 123 D HN 0.745 nan 8.370 nan 0.000 0.418 124 H N -0.532 118.615 119.070 0.128 0.000 2.497 124 H HA 0.468 5.023 4.556 -0.000 0.000 0.331 124 H C -0.082 175.401 175.328 0.258 0.000 1.457 124 H CA -0.674 55.477 56.048 0.172 0.000 1.459 124 H CB 0.508 30.357 29.762 0.145 0.000 1.728 124 H HN -0.095 nan 8.280 nan 0.000 0.691 125 D N 0.644 121.274 120.400 0.384 0.000 2.380 125 D HA 0.050 4.690 4.640 -0.001 0.000 0.230 125 D C -1.019 175.412 176.300 0.218 0.000 1.154 125 D CA -0.110 54.024 54.000 0.223 0.000 0.859 125 D CB -0.045 40.822 40.800 0.111 0.000 1.045 125 D HN 0.287 nan 8.370 nan 0.000 0.495 126 Y N 1.992 122.264 120.300 -0.046 0.000 2.365 126 Y HA 0.420 4.969 4.550 -0.001 0.000 0.340 126 Y C -0.163 175.598 175.900 -0.231 0.000 1.016 126 Y CA -1.346 56.489 58.100 -0.441 0.000 1.196 126 Y CB 0.816 38.857 38.460 -0.697 0.000 1.167 126 Y HN 0.412 nan 8.280 nan 0.000 0.509 127 A N 6.156 128.434 122.820 -0.904 0.000 2.437 127 A HA 0.593 4.913 4.320 -0.001 0.000 0.303 127 A C 0.069 177.175 177.584 -0.796 0.000 1.324 127 A CA -0.119 51.559 52.037 -0.598 0.000 0.983 127 A CB -0.951 17.818 19.000 -0.385 0.000 1.142 127 A HN 1.023 nan 8.150 nan 0.000 0.541 128 A N 4.085 126.681 122.820 -0.373 0.000 2.457 128 A HA 0.516 4.836 4.320 -0.001 0.000 0.298 128 A C 0.287 177.908 177.584 0.061 0.000 1.288 128 A CA -0.192 51.829 52.037 -0.027 0.000 0.956 128 A CB -0.860 18.262 19.000 0.203 0.000 1.135 128 A HN 1.186 nan 8.150 nan 0.000 0.535 129 I N -0.421 120.059 120.570 -0.150 0.000 2.693 129 I HA 0.860 5.029 4.170 -0.001 0.000 0.303 129 I C 0.354 175.987 176.117 -0.808 0.000 1.025 129 I CA -1.134 59.961 61.300 -0.342 0.000 1.086 129 I CB 2.037 39.901 38.000 -0.227 0.000 1.268 129 I HN 0.478 nan 8.210 nan 0.000 0.440 130 A N 2.647 124.925 122.820 -0.904 0.000 2.280 130 A HA 0.252 4.571 4.320 -0.001 0.000 0.268 130 A C -0.369 177.018 177.584 -0.328 0.000 1.111 130 A CA -0.201 51.344 52.037 -0.820 0.000 0.814 130 A CB 0.183 18.908 19.000 -0.458 0.000 1.093 130 A HN 0.896 nan 8.150 nan 0.000 0.498 131 D N -0.865 119.414 120.400 -0.201 0.000 2.425 131 D HA 0.143 4.782 4.640 -0.001 0.000 0.247 131 D C 0.669 176.946 176.300 -0.039 0.000 1.147 131 D CA -0.020 53.938 54.000 -0.070 0.000 0.879 131 D CB 0.155 40.932 40.800 -0.038 0.000 1.179 131 D HN 0.364 nan 8.370 nan 0.000 0.456 132 F N 3.346 123.252 119.950 -0.074 0.000 2.102 132 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 132 F C 1.930 177.709 175.800 -0.036 0.000 1.105 132 F CA 1.405 59.372 58.000 -0.056 0.000 1.239 132 F CB 0.078 39.052 39.000 -0.043 0.000 0.991 132 F HN 0.455 nan 8.300 nan 0.000 0.474 133 E N 0.156 120.307 120.200 -0.081 0.000 2.150 133 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 133 E C 2.338 178.818 176.600 -0.200 0.000 0.985 133 E CA 1.411 57.716 56.400 -0.158 0.000 0.814 133 E CB -0.488 29.225 29.700 0.023 0.000 0.752 133 E HN 0.524 nan 8.360 nan 0.000 0.466 134 M N 0.193 119.710 119.600 -0.138 0.000 2.159 134 M HA -0.130 4.350 4.480 -0.001 0.000 0.263 134 M C 2.219 178.424 176.300 -0.159 0.000 1.063 134 M CA 1.436 56.669 55.300 -0.112 0.000 1.110 134 M CB -0.370 32.191 32.600 -0.065 0.000 1.374 134 M HN 0.010 nan 8.290 nan 0.000 0.411 135 T N -0.239 114.172 114.554 -0.237 0.000 2.737 135 T HA -0.138 4.211 4.350 -0.001 0.000 0.265 135 T C 1.846 176.369 174.700 -0.295 0.000 1.038 135 T CA 1.092 63.048 62.100 -0.241 0.000 1.144 135 T CB -0.317 68.391 68.868 -0.266 0.000 0.866 135 T HN 0.365 nan 8.240 nan 0.000 0.434 136 R N 1.252 121.455 120.500 -0.495 0.000 2.083 136 R HA -0.133 4.207 4.340 -0.001 0.000 0.237 136 R C 2.065 178.246 176.300 -0.198 0.000 1.137 136 R CA 1.563 57.426 56.100 -0.395 0.000 0.951 136 R CB -0.409 29.589 30.300 -0.502 0.000 0.851 136 R HN 0.306 nan 8.270 nan 0.000 0.434 137 N N 0.756 119.355 118.700 -0.168 0.000 2.094 137 N HA -0.183 4.557 4.740 -0.001 0.000 0.191 137 N C 1.642 177.108 175.510 -0.073 0.000 1.023 137 N CA 1.704 54.700 53.050 -0.091 0.000 0.857 137 N CB -0.463 37.983 38.487 -0.069 0.000 1.013 137 N HN 0.335 nan 8.380 nan 0.000 0.426 138 A N 0.688 123.457 122.820 -0.086 0.000 1.898 138 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 138 A C 2.538 180.089 177.584 -0.055 0.000 1.181 138 A CA 1.213 53.212 52.037 -0.063 0.000 0.620 138 A CB -0.755 18.209 19.000 -0.060 0.000 0.819 138 A HN 0.102 nan 8.150 nan 0.000 0.442 139 V N 0.726 120.598 119.914 -0.069 0.000 2.332 139 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 139 V C 2.135 178.207 176.094 -0.035 0.000 1.055 139 V CA 2.379 64.649 62.300 -0.050 0.000 1.038 139 V CB -0.808 30.979 31.823 -0.060 0.000 0.651 139 V HN 0.485 nan 8.190 nan 0.000 0.450 140 D N 0.189 120.564 120.400 -0.041 0.000 2.144 140 D HA -0.059 4.580 4.640 -0.001 0.000 0.200 140 D C 2.202 178.495 176.300 -0.011 0.000 0.978 140 D CA 1.496 55.483 54.000 -0.022 0.000 0.833 140 D CB -0.276 40.510 40.800 -0.023 0.000 0.961 140 D HN 0.435 nan 8.370 nan 0.000 0.470 141 A N 0.896 123.707 122.820 -0.015 0.000 1.930 141 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 141 A C 2.283 179.867 177.584 0.000 0.000 1.175 141 A CA 1.904 53.939 52.037 -0.003 0.000 0.627 141 A CB -0.599 18.394 19.000 -0.010 0.000 0.815 141 A HN 0.218 nan 8.150 nan 0.000 0.443 142 A N 0.206 123.020 122.820 -0.009 0.000 1.933 142 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 142 A C 2.057 179.642 177.584 0.003 0.000 1.175 142 A CA 2.291 54.325 52.037 -0.004 0.000 0.628 142 A CB -0.400 18.593 19.000 -0.012 0.000 0.814 142 A HN 0.505 nan 8.150 nan 0.000 0.444 143 K N 0.370 120.770 120.400 0.001 0.000 2.097 143 K HA 0.033 4.353 4.320 -0.001 0.000 0.206 143 K C 1.819 178.425 176.600 0.011 0.000 1.049 143 K CA 1.724 58.014 56.287 0.005 0.000 0.933 143 K CB -0.498 32.003 32.500 0.003 0.000 0.717 143 K HN 0.289 nan 8.250 nan 0.000 0.442 144 A N 0.066 122.894 122.820 0.013 0.000 2.014 144 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 144 A C 1.710 179.310 177.584 0.026 0.000 1.163 144 A CA 1.303 53.352 52.037 0.020 0.000 0.652 144 A CB -0.228 18.786 19.000 0.023 0.000 0.808 144 A HN 0.240 nan 8.150 nan 0.000 0.449 145 K N -1.121 119.296 120.400 0.027 0.000 2.404 145 K HA 0.254 4.574 4.320 -0.001 0.000 0.194 145 K C 0.957 177.574 176.600 0.029 0.000 1.023 145 K CA 0.686 56.994 56.287 0.035 0.000 1.094 145 K CB -0.031 32.493 32.500 0.039 0.000 0.841 145 K HN 0.596 nan 8.250 nan 0.000 0.523 146 G N 0.572 109.384 108.800 0.021 0.000 2.249 146 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.273 146 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.273 146 G C -0.284 174.626 174.900 0.016 0.000 1.036 146 G CA 0.332 45.443 45.100 0.018 0.000 0.824 146 G HN 0.115 nan 8.290 nan 0.000 0.504 147 V N 1.291 121.214 119.914 0.014 0.000 2.370 147 V HA 0.307 4.427 4.120 -0.001 0.000 0.279 147 V C 0.434 176.530 176.094 0.003 0.000 1.029 147 V CA -1.411 60.895 62.300 0.010 0.000 0.870 147 V CB 1.359 33.188 31.823 0.011 0.000 0.984 147 V HN 0.381 nan 8.190 nan 0.000 0.451 148 N N 3.736 122.436 118.700 0.001 0.000 2.458 148 N HA 0.283 5.023 4.740 -0.001 0.000 0.258 148 N C -0.271 175.234 175.510 -0.008 0.000 1.219 148 N CA 0.110 53.158 53.050 -0.003 0.000 0.902 148 N CB 1.702 40.187 38.487 -0.002 0.000 1.076 148 N HN 0.625 nan 8.380 nan 0.000 0.455 149 V N -0.178 119.730 119.914 -0.009 0.000 2.962 149 V HA 0.640 4.760 4.120 -0.001 0.000 0.313 149 V C -0.224 175.865 176.094 -0.009 0.000 1.099 149 V CA -1.157 61.135 62.300 -0.013 0.000 0.971 149 V CB 2.374 34.188 31.823 -0.015 0.000 1.028 149 V HN 0.482 nan 8.190 nan 0.000 0.430 150 R N 1.400 121.895 120.500 -0.009 0.000 2.664 150 R HA 0.868 5.208 4.340 -0.001 0.000 0.286 150 R C -1.541 174.760 176.300 0.002 0.000 0.967 150 R CA -0.783 55.316 56.100 -0.002 0.000 0.933 150 R CB 2.382 32.682 30.300 -0.001 0.000 1.146 150 R HN 0.685 nan 8.270 nan 0.000 0.468 151 V N 1.564 121.483 119.914 0.008 0.000 2.487 151 V HA 0.792 4.911 4.120 -0.001 0.000 0.298 151 V C 0.380 176.490 176.094 0.026 0.000 1.028 151 V CA -0.352 61.956 62.300 0.013 0.000 0.860 151 V CB 1.444 33.271 31.823 0.007 0.000 0.991 151 V HN 1.100 nan 8.190 nan 0.000 0.427 152 G N 4.039 112.860 108.800 0.036 0.000 2.441 152 G HA2 0.169 4.128 3.960 -0.001 0.000 0.225 152 G HA3 0.169 4.128 3.960 -0.001 0.000 0.225 152 G C -1.373 173.564 174.900 0.062 0.000 1.200 152 G CA -0.810 44.318 45.100 0.047 0.000 0.947 152 G HN 0.548 nan 8.290 nan 0.000 0.484 153 N N 0.249 118.993 118.700 0.072 0.000 2.455 153 N HA 0.574 5.314 4.740 -0.001 0.000 0.280 153 N C 0.137 175.704 175.510 0.094 0.000 1.055 153 N CA -0.428 52.675 53.050 0.089 0.000 0.961 153 N CB 1.264 39.813 38.487 0.104 0.000 1.121 153 N HN 0.325 nan 8.380 nan 0.000 0.476 154 L N 1.729 123.007 121.223 0.091 0.000 2.469 154 L HA 0.474 4.814 4.340 -0.001 0.000 0.253 154 L C -0.559 176.394 176.870 0.139 0.000 1.143 154 L CA -0.646 54.249 54.840 0.092 0.000 0.804 154 L CB 0.571 42.655 42.059 0.041 0.000 1.214 154 L HN 0.491 nan 8.230 nan 0.000 0.476 155 F N -0.080 119.875 119.950 0.008 0.000 2.499 155 F HA 0.359 4.886 4.527 -0.001 0.000 0.333 155 F C -0.386 175.414 175.800 0.001 0.000 1.138 155 F CA -0.387 57.620 58.000 0.012 0.000 0.945 155 F CB 1.515 40.536 39.000 0.034 0.000 1.181 155 F HN 0.239 nan 8.300 nan 0.000 0.435 156 S N 5.429 120.896 115.700 -0.388 0.000 2.411 156 S HA 0.709 5.179 4.470 -0.001 0.000 0.294 156 S C -0.022 174.433 174.600 -0.241 0.000 1.115 156 S CA -0.555 57.515 58.200 -0.216 0.000 1.071 156 S CB 0.857 63.912 63.200 -0.241 0.000 0.967 156 S HN 0.779 nan 8.310 nan 0.000 0.488 157 A N 2.383 125.269 122.820 0.110 0.000 2.303 157 A HA 0.531 4.850 4.320 -0.001 0.000 0.317 157 A C 0.469 178.132 177.584 0.131 0.000 1.149 157 A CA -0.613 51.586 52.037 0.269 0.000 0.822 157 A CB 0.447 19.677 19.000 0.384 0.000 1.131 157 A HN 0.636 nan 8.150 nan 0.000 0.493 158 D N 0.358 120.829 120.400 0.119 0.000 2.240 158 D HA 0.105 4.745 4.640 -0.001 0.000 0.206 158 D C 0.013 176.386 176.300 0.122 0.000 0.963 158 D CA 1.192 55.246 54.000 0.090 0.000 0.863 158 D CB 0.095 40.933 40.800 0.063 0.000 0.973 158 D HN 0.452 nan 8.370 nan 0.000 0.501 159 L N 1.139 122.445 121.223 0.139 0.000 2.295 159 L HA 0.244 4.584 4.340 -0.001 0.000 0.281 159 L C 0.713 177.687 176.870 0.173 0.000 1.018 159 L CA -0.693 54.243 54.840 0.160 0.000 0.841 159 L CB 1.611 43.748 42.059 0.130 0.000 1.218 159 L HN -0.139 nan 8.230 nan 0.000 0.424 160 F N 3.326 123.286 119.950 0.017 0.000 2.095 160 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 160 F C 0.831 176.513 175.800 -0.196 0.000 1.104 160 F CA 1.366 59.298 58.000 -0.114 0.000 1.232 160 F CB 0.071 38.932 39.000 -0.232 0.000 0.987 160 F HN 0.293 nan 8.300 nan 0.000 0.475 161 Y N 1.382 121.888 120.300 0.343 0.000 2.636 161 Y HA 0.191 4.740 4.550 -0.001 0.000 0.334 161 Y C 0.710 176.669 175.900 0.098 0.000 1.286 161 Y CA -0.464 57.760 58.100 0.206 0.000 1.688 161 Y CB -0.705 37.886 38.460 0.219 0.000 1.662 161 Y HN -0.196 nan 8.280 nan 0.000 0.465 162 T N 3.956 118.572 114.554 0.105 0.000 2.916 162 T HA 0.088 4.438 4.350 -0.001 0.000 0.303 162 T C -1.062 173.643 174.700 0.008 0.000 1.025 162 T CA -1.319 60.788 62.100 0.011 0.000 1.142 162 T CB 0.752 69.521 68.868 -0.165 0.000 0.947 162 T HN 0.393 nan 8.240 nan 0.000 0.544 163 P HA 0.193 nan 4.420 nan 0.000 0.249 163 P C -0.205 177.062 177.300 -0.055 0.000 1.229 163 P CA 0.344 63.440 63.100 -0.007 0.000 0.788 163 P CB 0.270 31.974 31.700 0.006 0.000 1.072 164 D N 0.679 121.003 120.400 -0.127 0.000 2.513 164 D HA 0.147 4.786 4.640 -0.001 0.000 0.295 164 D C -1.624 174.471 176.300 -0.342 0.000 1.202 164 D CA -2.086 51.806 54.000 -0.179 0.000 0.849 164 D CB 0.799 41.505 40.800 -0.157 0.000 1.116 164 D HN -0.049 nan 8.370 nan 0.000 0.502 165 P HA -0.150 nan 4.420 nan 0.000 0.223 165 P C 1.344 178.472 177.300 -0.286 0.000 1.151 165 P CA 0.439 63.311 63.100 -0.380 0.000 0.787 165 P CB 0.434 32.123 31.700 -0.018 0.000 0.788 166 Q N -0.171 119.525 119.800 -0.174 0.000 2.226 166 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 166 Q C 1.963 177.872 176.000 -0.151 0.000 0.975 166 Q CA 1.107 56.849 55.803 -0.103 0.000 0.866 166 Q CB -0.535 28.165 28.738 -0.064 0.000 0.915 166 Q HN 0.115 nan 8.270 nan 0.000 0.440 167 M N -0.301 119.124 119.600 -0.291 0.000 2.267 167 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 167 M C 1.379 177.510 176.300 -0.283 0.000 1.063 167 M CA 1.433 56.542 55.300 -0.319 0.000 1.090 167 M CB -0.548 31.790 32.600 -0.436 0.000 1.392 167 M HN 0.227 nan 8.290 nan 0.000 0.422 168 F N -0.133 119.708 119.950 -0.181 0.000 2.161 168 F HA -0.251 4.276 4.527 -0.001 0.000 0.300 168 F C 1.933 177.669 175.800 -0.106 0.000 1.089 168 F CA 0.652 58.545 58.000 -0.177 0.000 1.282 168 F CB -0.570 38.342 39.000 -0.146 0.000 1.010 168 F HN 0.179 nan 8.300 nan 0.000 0.485 169 D N 0.124 120.587 120.400 0.103 0.000 2.144 169 D HA -0.124 4.516 4.640 -0.001 0.000 0.200 169 D C 2.429 178.769 176.300 0.067 0.000 0.978 169 D CA 1.025 55.067 54.000 0.070 0.000 0.833 169 D CB -0.541 40.286 40.800 0.046 0.000 0.961 169 D HN 0.077 nan 8.370 nan 0.000 0.470 170 V N 1.004 120.949 119.914 0.052 0.000 2.295 170 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 170 V C 2.528 178.724 176.094 0.170 0.000 1.049 170 V CA 1.384 63.752 62.300 0.114 0.000 1.024 170 V CB -0.473 31.374 31.823 0.041 0.000 0.648 170 V HN 0.194 nan 8.190 nan 0.000 0.447 171 M N -0.239 119.395 119.600 0.058 0.000 2.080 171 M HA -0.256 4.224 4.480 -0.001 0.000 0.260 171 M C 2.315 178.685 176.300 0.116 0.000 1.068 171 M CA 2.329 57.674 55.300 0.075 0.000 1.109 171 M CB -0.592 31.989 32.600 -0.032 0.000 1.342 171 M HN 0.429 nan 8.290 nan 0.000 0.405 172 E N 0.924 121.172 120.200 0.079 0.000 2.077 172 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 172 E C 2.019 178.640 176.600 0.035 0.000 0.989 172 E CA 1.363 57.792 56.400 0.050 0.000 0.800 172 E CB -0.024 29.697 29.700 0.036 0.000 0.746 172 E HN 0.381 nan 8.360 nan 0.000 0.452 173 K N -0.497 119.927 120.400 0.039 0.000 2.152 173 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 173 K C 1.155 177.622 176.600 -0.221 0.000 1.048 173 K CA 1.371 57.617 56.287 -0.068 0.000 0.933 173 K CB -0.118 32.356 32.500 -0.042 0.000 0.721 173 K HN 0.241 nan 8.250 nan 0.000 0.447 174 Y N -0.238 120.075 120.300 0.021 0.000 2.461 174 Y HA 0.178 4.728 4.550 -0.001 0.000 0.277 174 Y C 1.171 177.090 175.900 0.032 0.000 1.182 174 Y CA 0.488 58.605 58.100 0.029 0.000 1.276 174 Y CB 0.871 39.356 38.460 0.042 0.000 1.087 174 Y HN 0.347 nan 8.280 nan 0.000 0.519 175 G N 0.600 109.442 108.800 0.070 0.000 2.147 175 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.244 175 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.244 175 G C -0.065 174.879 174.900 0.073 0.000 1.005 175 G CA -0.192 44.939 45.100 0.051 0.000 0.713 175 G HN 0.156 nan 8.290 nan 0.000 0.515 176 I N 0.442 121.074 120.570 0.102 0.000 2.683 176 I HA 0.128 4.298 4.170 -0.001 0.000 0.286 176 I C 1.881 178.030 176.117 0.053 0.000 1.175 176 I CA 0.041 61.404 61.300 0.105 0.000 1.429 176 I CB 0.912 38.996 38.000 0.141 0.000 1.371 176 I HN 0.146 nan 8.210 nan 0.000 0.569 177 L N 5.155 126.406 121.223 0.046 0.000 2.249 177 L HA 0.286 4.626 4.340 -0.001 0.000 0.207 177 L C 0.998 177.856 176.870 -0.019 0.000 1.090 177 L CA 0.354 55.200 54.840 0.010 0.000 0.802 177 L CB -0.339 41.728 42.059 0.014 0.000 0.947 177 L HN 0.786 nan 8.230 nan 0.000 0.453 178 G N -0.893 107.909 108.800 0.003 0.000 2.702 178 G HA2 0.463 4.422 3.960 -0.001 0.000 0.296 178 G HA3 0.463 4.422 3.960 -0.001 0.000 0.296 178 G C -1.783 173.137 174.900 0.033 0.000 1.463 178 G CA -0.418 44.667 45.100 -0.026 0.000 0.890 178 G HN -0.298 nan 8.290 nan 0.000 0.534 179 V N 1.706 121.623 119.914 0.006 0.000 2.383 179 V HA 0.590 4.709 4.120 -0.001 0.000 0.275 179 V C 0.186 176.325 176.094 0.076 0.000 1.036 179 V CA -0.219 62.138 62.300 0.095 0.000 0.889 179 V CB 0.617 32.469 31.823 0.049 0.000 0.985 179 V HN 1.034 nan 8.190 nan 0.000 0.459 180 E N 4.445 124.713 120.200 0.113 0.000 2.417 180 E HA 0.654 5.004 4.350 -0.001 0.000 0.200 180 E C -0.407 176.253 176.600 0.100 0.000 0.791 180 E CA -0.842 55.613 56.400 0.091 0.000 0.911 180 E CB 1.255 30.988 29.700 0.053 0.000 1.936 180 E HN 0.306 nan 8.360 nan 0.000 0.395 181 M N -0.601 119.036 119.600 0.062 0.000 2.821 181 M HA 0.362 4.841 4.480 -0.001 0.000 0.432 181 M C -0.490 175.791 176.300 -0.032 0.000 1.291 181 M CA 0.230 55.558 55.300 0.046 0.000 0.838 181 M CB 0.808 33.469 32.600 0.101 0.000 1.505 181 M HN 0.481 nan 8.290 nan 0.000 0.523 182 E N -0.043 120.100 120.200 -0.095 0.000 2.820 182 E HA 0.311 4.661 4.350 -0.001 0.000 0.210 182 E C 1.758 178.190 176.600 -0.278 0.000 1.005 182 E CA 0.699 56.984 56.400 -0.191 0.000 1.678 182 E CB -0.002 29.548 29.700 -0.250 0.000 2.013 182 E HN 0.280 nan 8.360 nan 0.000 1.011 183 A N 1.597 124.226 122.820 -0.319 0.000 1.903 183 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 183 A C 2.337 179.488 177.584 -0.721 0.000 1.191 183 A CA 2.506 54.179 52.037 -0.605 0.000 0.638 183 A CB -1.013 17.664 19.000 -0.538 0.000 0.823 183 A HN 0.278 nan 8.150 nan 0.000 0.451 184 A N -0.916 121.667 122.820 -0.394 0.000 1.972 184 A HA 0.157 4.476 4.320 -0.001 0.000 0.219 184 A C 2.353 179.866 177.584 -0.118 0.000 1.169 184 A CA 1.911 53.823 52.037 -0.209 0.000 0.635 184 A CB -1.225 17.677 19.000 -0.162 0.000 0.810 184 A HN 0.755 nan 8.150 nan 0.000 0.446 185 G N 0.089 108.792 108.800 -0.161 0.000 2.404 185 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.214 185 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.214 185 G C 1.512 176.366 174.900 -0.076 0.000 1.189 185 G CA 1.019 46.056 45.100 -0.104 0.000 0.789 185 G HN 0.456 nan 8.290 nan 0.000 0.533 186 I N -0.466 120.016 120.570 -0.148 0.000 2.226 186 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 186 I C 2.498 178.689 176.117 0.123 0.000 1.100 186 I CA 1.090 62.353 61.300 -0.061 0.000 1.374 186 I CB -0.300 37.620 38.000 -0.134 0.000 1.057 186 I HN 0.244 nan 8.210 nan 0.000 0.413 187 Y N 0.442 120.748 120.300 0.011 0.000 2.242 187 Y HA -0.150 4.400 4.550 -0.001 0.000 0.291 187 Y C 2.701 178.645 175.900 0.073 0.000 1.137 187 Y CA 0.351 58.481 58.100 0.049 0.000 1.181 187 Y CB -0.524 37.969 38.460 0.054 0.000 0.989 187 Y HN 0.204 nan 8.280 nan 0.000 0.527 188 G N -0.243 108.672 108.800 0.191 0.000 2.402 188 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 188 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 188 G C 1.680 176.573 174.900 -0.012 0.000 1.162 188 G CA 1.015 46.119 45.100 0.007 0.000 0.777 188 G HN 0.217 nan 8.290 nan 0.000 0.539 189 V N 1.599 121.557 119.914 0.073 0.000 2.343 189 V HA -0.150 3.970 4.120 -0.001 0.000 0.247 189 V C 3.331 179.550 176.094 0.209 0.000 1.051 189 V CA 2.034 64.440 62.300 0.176 0.000 1.036 189 V CB -0.816 31.098 31.823 0.152 0.000 0.654 189 V HN 0.472 nan 8.190 nan 0.000 0.451 190 A N -0.104 122.812 122.820 0.160 0.000 1.902 190 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 190 A C 2.409 180.055 177.584 0.103 0.000 1.181 190 A CA 2.157 54.282 52.037 0.147 0.000 0.623 190 A CB -0.736 18.351 19.000 0.145 0.000 0.818 190 A HN 0.572 nan 8.150 nan 0.000 0.443 191 A N -0.449 122.409 122.820 0.064 0.000 1.898 191 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 191 A C 2.022 179.559 177.584 -0.078 0.000 1.181 191 A CA 1.717 53.761 52.037 0.011 0.000 0.620 191 A CB -0.554 18.462 19.000 0.026 0.000 0.819 191 A HN 0.665 nan 8.150 nan 0.000 0.442 192 E N -1.311 118.790 120.200 -0.165 0.000 2.118 192 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 192 E C 0.800 177.076 176.600 -0.540 0.000 0.992 192 E CA 1.345 57.505 56.400 -0.401 0.000 0.804 192 E CB -0.153 29.223 29.700 -0.540 0.000 0.741 192 E HN 0.654 nan 8.360 nan 0.000 0.458 193 F N -1.031 118.913 119.950 -0.011 0.000 2.661 193 F HA 0.346 4.873 4.527 -0.000 0.000 0.306 193 F C 1.018 176.823 175.800 0.008 0.000 1.094 193 F CA 0.236 58.235 58.000 -0.002 0.000 1.254 193 F CB 1.569 40.568 39.000 -0.002 0.000 1.040 193 F HN 0.133 nan 8.300 nan 0.000 0.562 194 G N 1.166 110.026 108.800 0.099 0.000 2.212 194 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.255 194 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.255 194 G C 0.075 175.025 174.900 0.084 0.000 1.062 194 G CA 0.057 45.200 45.100 0.072 0.000 0.815 194 G HN 0.680 nan 8.290 nan 0.000 0.497 195 A N -0.831 122.046 122.820 0.097 0.000 2.578 195 A HA 0.982 5.301 4.320 -0.001 0.000 0.255 195 A C 0.116 177.741 177.584 0.068 0.000 1.251 195 A CA -0.508 51.578 52.037 0.081 0.000 0.882 195 A CB 1.168 20.222 19.000 0.089 0.000 1.416 195 A HN 0.416 nan 8.150 nan 0.000 0.462 196 K N -0.973 119.463 120.400 0.060 0.000 2.371 196 K HA 0.718 5.037 4.320 -0.001 0.000 0.251 196 K C -0.883 175.752 176.600 0.057 0.000 0.934 196 K CA -0.379 55.933 56.287 0.043 0.000 0.798 196 K CB 2.406 34.924 32.500 0.030 0.000 1.204 196 K HN 0.941 nan 8.250 nan 0.000 0.427 197 A N 1.879 124.731 122.820 0.052 0.000 2.594 197 A HA 0.853 5.173 4.320 -0.001 0.000 0.291 197 A C -2.059 175.590 177.584 0.107 0.000 1.105 197 A CA -0.649 51.460 52.037 0.121 0.000 0.694 197 A CB 1.560 20.707 19.000 0.246 0.000 1.291 197 A HN 0.529 nan 8.150 nan 0.000 0.410 198 L N -0.226 121.119 121.223 0.204 0.000 2.505 198 L HA 0.750 5.090 4.340 -0.001 0.000 0.259 198 L C -0.913 176.109 176.870 0.253 0.000 0.952 198 L CA 0.254 55.224 54.840 0.217 0.000 0.840 198 L CB 2.455 44.550 42.059 0.060 0.000 1.358 198 L HN 0.680 nan 8.230 nan 0.000 0.409 199 T N 5.454 120.180 114.554 0.287 0.000 2.779 199 T HA 0.697 5.047 4.350 -0.001 0.000 0.280 199 T C -0.397 174.352 174.700 0.082 0.000 0.987 199 T CA -0.091 62.080 62.100 0.118 0.000 0.966 199 T CB 0.723 69.592 68.868 0.001 0.000 0.933 199 T HN 0.424 nan 8.240 nan 0.000 0.442 200 I N 2.318 122.913 120.570 0.042 0.000 2.474 200 I HA 0.537 4.706 4.170 -0.001 0.000 0.294 200 I C -0.405 175.714 176.117 0.004 0.000 1.005 200 I CA -0.711 60.597 61.300 0.014 0.000 1.113 200 I CB 1.618 39.614 38.000 -0.006 0.000 1.289 200 I HN 0.554 nan 8.210 nan 0.000 0.436 201 C N 3.013 122.303 119.300 -0.016 0.000 2.802 201 C HA 0.602 5.062 4.460 -0.001 0.000 0.307 201 C C 0.229 175.161 174.990 -0.097 0.000 1.222 201 C CA -0.468 58.529 59.018 -0.036 0.000 1.580 201 C CB 2.182 29.905 27.740 -0.029 0.000 2.119 201 C HN 0.689 nan 8.230 nan 0.000 0.479 202 T N 1.741 116.188 114.554 -0.178 0.000 2.795 202 T HA 0.378 4.727 4.350 -0.001 0.000 0.282 202 T C -0.118 174.330 174.700 -0.420 0.000 0.980 202 T CA -0.276 61.602 62.100 -0.370 0.000 1.012 202 T CB 1.083 69.548 68.868 -0.672 0.000 0.936 202 T HN 0.452 nan 8.240 nan 0.000 0.457 203 V N 4.195 123.912 119.914 -0.329 0.000 2.446 203 V HA 0.082 4.202 4.120 -0.001 0.000 0.276 203 V C 1.386 177.306 176.094 -0.290 0.000 1.030 203 V CA 0.345 62.498 62.300 -0.245 0.000 1.033 203 V CB 0.432 32.158 31.823 -0.162 0.000 0.993 203 V HN 1.155 nan 8.190 nan 0.000 0.477 204 S N 2.054 117.647 115.700 -0.178 0.000 2.502 204 S HA 0.231 4.701 4.470 -0.001 0.000 0.215 204 S C 0.288 174.915 174.600 0.045 0.000 1.009 204 S CA -0.327 57.866 58.200 -0.012 0.000 0.908 204 S CB 0.422 63.732 63.200 0.184 0.000 0.801 204 S HN 0.734 nan 8.310 nan 0.000 0.505 205 D N 0.634 121.024 120.400 -0.017 0.000 2.857 205 D HA 0.225 4.864 4.640 -0.001 0.000 0.227 205 D C -1.712 174.535 176.300 -0.089 0.000 1.192 205 D CA -0.371 53.618 54.000 -0.019 0.000 0.857 205 D CB 1.532 42.312 40.800 -0.034 0.000 1.645 205 D HN 0.155 nan 8.370 nan 0.000 0.482 206 H N 2.535 121.557 119.070 -0.079 0.000 2.556 206 H HA 0.282 4.837 4.556 -0.001 0.000 0.310 206 H C 1.062 176.298 175.328 -0.154 0.000 1.057 206 H CA -0.286 55.694 56.048 -0.112 0.000 1.264 206 H CB 1.067 30.780 29.762 -0.082 0.000 1.404 206 H HN 0.455 nan 8.280 nan 0.000 0.462 207 I N 3.377 123.756 120.570 -0.318 0.000 2.493 207 I HA -0.213 3.957 4.170 -0.001 0.000 0.254 207 I C 1.914 177.961 176.117 -0.117 0.000 1.160 207 I CA 0.675 61.777 61.300 -0.330 0.000 1.445 207 I CB 0.118 37.672 38.000 -0.745 0.000 1.086 207 I HN 0.331 nan 8.210 nan 0.000 0.433 208 R N 0.390 120.987 120.500 0.162 0.000 2.080 208 R HA -0.043 4.297 4.340 -0.001 0.000 0.222 208 R C 2.392 178.724 176.300 0.053 0.000 1.107 208 R CA 1.793 57.964 56.100 0.119 0.000 0.980 208 R CB -0.902 29.488 30.300 0.149 0.000 0.879 208 R HN 0.424 nan 8.270 nan 0.000 0.439 209 T N -4.200 110.386 114.554 0.052 0.000 3.057 209 T HA 0.213 4.563 4.350 -0.001 0.000 0.254 209 T C 1.481 176.179 174.700 -0.003 0.000 1.094 209 T CA 0.606 62.672 62.100 -0.057 0.000 1.088 209 T CB 0.438 69.196 68.868 -0.183 0.000 0.934 209 T HN 0.335 nan 8.240 nan 0.000 0.497 210 G N 0.641 109.461 108.800 0.034 0.000 2.179 210 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.260 210 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.260 210 G C 0.106 175.028 174.900 0.037 0.000 0.977 210 G CA 0.606 45.722 45.100 0.027 0.000 0.641 210 G HN 1.154 nan 8.290 nan 0.000 0.533 211 E N 0.098 120.325 120.200 0.046 0.000 2.392 211 E HA 0.640 4.989 4.350 -0.001 0.000 0.264 211 E C 0.263 176.899 176.600 0.060 0.000 1.024 211 E CA 0.873 57.300 56.400 0.045 0.000 0.903 211 E CB 0.332 30.051 29.700 0.032 0.000 0.963 211 E HN 0.776 nan 8.360 nan 0.000 0.432 212 Q N -0.604 119.230 119.800 0.057 0.000 2.565 212 Q HA 0.584 4.924 4.340 -0.001 0.000 0.294 212 Q C -0.717 175.331 176.000 0.080 0.000 1.005 212 Q CA -0.674 55.171 55.803 0.070 0.000 0.771 212 Q CB 2.526 31.306 28.738 0.070 0.000 1.486 212 Q HN 0.814 nan 8.270 nan 0.000 0.422 213 T N -2.014 112.605 114.554 0.109 0.000 2.940 213 T HA 0.571 4.920 4.350 -0.001 0.000 0.288 213 T C 0.360 175.101 174.700 0.069 0.000 1.033 213 T CA -0.696 61.474 62.100 0.117 0.000 1.033 213 T CB 1.382 70.396 68.868 0.243 0.000 1.079 213 T HN 0.672 nan 8.240 nan 0.000 0.496 214 T N -0.889 113.680 114.554 0.024 0.000 2.788 214 T HA 0.501 4.851 4.350 -0.001 0.000 0.287 214 T C 1.781 176.456 174.700 -0.043 0.000 1.007 214 T CA -0.345 61.750 62.100 -0.008 0.000 1.005 214 T CB 0.362 69.214 68.868 -0.027 0.000 1.012 214 T HN 0.890 nan 8.240 nan 0.000 0.530 215 A N 0.898 123.690 122.820 -0.047 0.000 1.972 215 A HA 0.196 4.516 4.320 -0.001 0.000 0.219 215 A C 2.626 180.130 177.584 -0.134 0.000 1.169 215 A CA 1.723 53.715 52.037 -0.074 0.000 0.635 215 A CB -1.512 17.456 19.000 -0.053 0.000 0.810 215 A HN 1.216 nan 8.150 nan 0.000 0.446 216 A N -0.092 122.650 122.820 -0.129 0.000 1.873 216 A HA -0.160 4.160 4.320 -0.001 0.000 0.215 216 A C 1.901 179.323 177.584 -0.271 0.000 1.186 216 A CA 1.577 53.509 52.037 -0.174 0.000 0.616 216 A CB -0.544 18.380 19.000 -0.127 0.000 0.823 216 A HN 0.618 nan 8.150 nan 0.000 0.442 217 E N -0.363 119.689 120.200 -0.248 0.000 2.085 217 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 217 E C 2.279 178.411 176.600 -0.780 0.000 0.994 217 E CA 1.462 57.649 56.400 -0.356 0.000 0.801 217 E CB -0.192 29.411 29.700 -0.161 0.000 0.743 217 E HN 0.575 nan 8.360 nan 0.000 0.453 218 R N 0.547 120.642 120.500 -0.674 0.000 2.115 218 R HA -0.136 4.204 4.340 -0.001 0.000 0.230 218 R C 2.410 178.307 176.300 -0.672 0.000 1.111 218 R CA 1.191 56.750 56.100 -0.902 0.000 0.976 218 R CB -0.184 29.972 30.300 -0.240 0.000 0.870 218 R HN 0.201 nan 8.270 nan 0.000 0.445 219 Q N 0.438 119.961 119.800 -0.462 0.000 2.172 219 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 219 Q C 0.845 176.527 176.000 -0.530 0.000 0.964 219 Q CA 1.722 57.308 55.803 -0.362 0.000 0.855 219 Q CB 0.452 29.036 28.738 -0.257 0.000 0.918 219 Q HN 0.406 nan 8.270 nan 0.000 0.444 220 T N -5.606 108.509 114.554 -0.732 0.000 3.192 220 T HA 0.220 4.570 4.350 -0.001 0.000 0.295 220 T C 0.793 175.010 174.700 -0.805 0.000 0.947 220 T CA -0.017 61.311 62.100 -1.286 0.000 0.916 220 T CB 0.705 68.778 68.868 -1.324 0.000 1.169 220 T HN -0.040 nan 8.240 nan 0.000 0.540 221 T N 0.843 115.078 114.554 -0.532 0.000 3.004 221 T HA 0.429 4.779 4.350 -0.001 0.000 0.266 221 T C -0.275 174.468 174.700 0.071 0.000 0.986 221 T CA -0.357 61.601 62.100 -0.236 0.000 0.902 221 T CB -0.084 68.631 68.868 -0.255 0.000 1.118 221 T HN 0.489 nan 8.240 nan 0.000 0.522 222 F N 2.537 122.481 119.950 -0.010 0.000 2.509 222 F HA 0.370 4.897 4.527 -0.001 0.000 0.344 222 F C 1.179 177.020 175.800 0.068 0.000 1.197 222 F CA -0.996 57.016 58.000 0.020 0.000 1.294 222 F CB 0.300 39.297 39.000 -0.004 0.000 1.643 222 F HN 0.012 nan 8.300 nan 0.000 0.596 223 N N 0.739 119.615 118.700 0.294 0.000 2.402 223 N HA -0.098 4.641 4.740 -0.001 0.000 0.174 223 N C 1.335 176.960 175.510 0.192 0.000 1.027 223 N CA 0.613 53.852 53.050 0.315 0.000 0.891 223 N CB 0.011 38.752 38.487 0.423 0.000 1.016 223 N HN 0.386 nan 8.380 nan 0.000 0.439 224 D N 1.730 122.216 120.400 0.143 0.000 2.133 224 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 224 D C 2.073 178.386 176.300 0.021 0.000 0.997 224 D CA 1.049 55.096 54.000 0.078 0.000 0.840 224 D CB -0.234 40.598 40.800 0.052 0.000 0.947 224 D HN 0.461 nan 8.370 nan 0.000 0.452 225 M N -1.031 118.576 119.600 0.012 0.000 2.213 225 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 225 M C 1.554 177.796 176.300 -0.096 0.000 1.062 225 M CA 1.258 56.539 55.300 -0.031 0.000 1.105 225 M CB -0.112 32.477 32.600 -0.019 0.000 1.385 225 M HN -0.131 nan 8.290 nan 0.000 0.417 226 I N 1.466 121.941 120.570 -0.158 0.000 2.333 226 I HA -0.107 4.062 4.170 -0.001 0.000 0.246 226 I C 2.417 178.260 176.117 -0.457 0.000 1.106 226 I CA 1.298 62.361 61.300 -0.395 0.000 1.411 226 I CB -1.451 36.106 38.000 -0.739 0.000 1.082 226 I HN 0.449 nan 8.210 nan 0.000 0.420 227 E N 0.952 120.983 120.200 -0.281 0.000 2.085 227 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 227 E C 2.364 178.899 176.600 -0.109 0.000 0.994 227 E CA 1.264 57.592 56.400 -0.121 0.000 0.801 227 E CB -0.143 29.601 29.700 0.072 0.000 0.743 227 E HN 0.453 nan 8.360 nan 0.000 0.453 228 I N 1.323 121.843 120.570 -0.083 0.000 2.179 228 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 228 I C 2.645 178.705 176.117 -0.095 0.000 1.088 228 I CA 1.015 62.278 61.300 -0.062 0.000 1.357 228 I CB -0.339 37.635 38.000 -0.045 0.000 1.051 228 I HN 0.050 nan 8.210 nan 0.000 0.409 229 A N 0.974 123.713 122.820 -0.136 0.000 1.877 229 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 229 A C 2.287 179.765 177.584 -0.175 0.000 1.186 229 A CA 1.534 53.488 52.037 -0.138 0.000 0.620 229 A CB -0.919 17.994 19.000 -0.146 0.000 0.822 229 A HN 0.373 nan 8.150 nan 0.000 0.443 230 L N -0.715 120.325 121.223 -0.306 0.000 2.017 230 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 230 L C 2.617 179.366 176.870 -0.202 0.000 1.073 230 L CA 1.297 55.879 54.840 -0.431 0.000 0.745 230 L CB -0.609 40.800 42.059 -1.083 0.000 0.894 230 L HN 0.329 nan 8.230 nan 0.000 0.432 231 E N 0.112 120.253 120.200 -0.098 0.000 2.153 231 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 231 E C 2.395 179.008 176.600 0.021 0.000 0.988 231 E CA 1.527 57.958 56.400 0.053 0.000 0.811 231 E CB -0.186 29.555 29.700 0.068 0.000 0.746 231 E HN 0.560 nan 8.360 nan 0.000 0.466 232 S N 0.366 116.052 115.700 -0.024 0.000 2.402 232 S HA -0.093 4.376 4.470 -0.001 0.000 0.229 232 S C 2.248 176.841 174.600 -0.011 0.000 1.021 232 S CA 1.043 59.229 58.200 -0.023 0.000 0.974 232 S CB -0.497 62.676 63.200 -0.044 0.000 0.800 232 S HN 0.043 nan 8.310 nan 0.000 0.484 233 V N 2.416 122.323 119.914 -0.011 0.000 2.343 233 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 233 V C 2.598 178.715 176.094 0.039 0.000 1.051 233 V CA 1.904 64.210 62.300 0.011 0.000 1.036 233 V CB -0.879 30.950 31.823 0.011 0.000 0.654 233 V HN 0.501 nan 8.190 nan 0.000 0.451 234 L N -1.007 120.255 121.223 0.065 0.000 2.083 234 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 234 L C 2.457 179.356 176.870 0.047 0.000 1.083 234 L CA 0.959 55.845 54.840 0.076 0.000 0.752 234 L CB -0.643 41.484 42.059 0.114 0.000 0.899 234 L HN 0.296 nan 8.230 nan 0.000 0.433 235 L N 0.290 121.534 121.223 0.035 0.000 2.083 235 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 235 L C 2.654 179.532 176.870 0.014 0.000 1.083 235 L CA 2.002 56.854 54.840 0.020 0.000 0.752 235 L CB -1.845 40.219 42.059 0.008 0.000 0.899 235 L HN 0.202 nan 8.230 nan 0.000 0.433 236 G N -1.157 107.649 108.800 0.011 0.000 2.422 236 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 236 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 236 G C 1.268 176.181 174.900 0.021 0.000 1.140 236 G CA 0.604 45.710 45.100 0.010 0.000 0.775 236 G HN 0.329 nan 8.290 nan 0.000 0.545 237 D N 0.528 120.945 120.400 0.028 0.000 2.178 237 D HA -0.049 4.591 4.640 -0.001 0.000 0.202 237 D C 1.884 178.201 176.300 0.028 0.000 0.974 237 D CA 0.802 54.821 54.000 0.032 0.000 0.841 237 D CB -0.212 40.611 40.800 0.039 0.000 0.953 237 D HN 0.394 nan 8.370 nan 0.000 0.478 238 N N -0.355 118.361 118.700 0.027 0.000 2.236 238 N HA 0.215 4.955 4.740 -0.001 0.000 0.196 238 N C 0.353 175.876 175.510 0.022 0.000 1.114 238 N CA -0.249 52.816 53.050 0.024 0.000 0.859 238 N CB 0.886 39.388 38.487 0.024 0.000 0.982 238 N HN 0.009 nan 8.380 nan 0.000 0.493 239 A N 0.000 122.833 122.820 0.022 0.000 2.254 239 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 239 A CA 0.000 52.051 52.037 0.023 0.000 0.836 239 A CB 0.000 19.014 19.000 0.024 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486