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 1bii_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFVT AVSRPGFGEP RYMEVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WIEQEGPEYW ERETRRAKGN EQSFRVDLRT ALRYYNQSAG GSHTLQWMAG DATA SEQUENCE cDVESDGRLL RGYWQFAYDG CDYIALNEDL KTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAERDRAYL EGEcVEWLRR YLKNGNATLL RTDPPKAHVT HHRRPEGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQEMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQKYTcH VEHEGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.794 174.900 -0.176 0.000 0.946 1 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 2 S N -0.895 114.642 115.700 -0.272 0.000 2.599 2 S HA 0.903 5.373 4.470 0.000 0.000 0.294 2 S C -0.821 173.499 174.600 -0.468 0.000 1.094 2 S CA -0.800 57.257 58.200 -0.239 0.000 0.931 2 S CB 2.232 65.376 63.200 -0.093 0.000 1.093 2 S HN 0.833 nan 8.310 nan 0.000 0.488 3 H N 0.144 119.236 119.070 0.038 0.000 2.906 3 H HA 0.828 5.384 4.556 0.000 0.000 0.337 3 H C -0.685 174.694 175.328 0.085 0.000 1.257 3 H CA -0.636 55.445 56.048 0.054 0.000 1.192 3 H CB 1.720 31.508 29.762 0.044 0.000 1.912 3 H HN 0.961 nan 8.280 nan 0.000 0.573 4 S N 0.520 116.381 115.700 0.268 0.000 2.543 4 S HA 0.391 4.861 4.470 0.000 0.000 0.274 4 S C -1.815 172.937 174.600 0.253 0.000 1.149 4 S CA -0.907 57.430 58.200 0.228 0.000 0.866 4 S CB 1.937 65.253 63.200 0.192 0.000 1.111 4 S HN 0.377 nan 8.310 nan 0.000 0.457 5 L N 2.184 123.571 121.223 0.273 0.000 2.345 5 L HA 0.643 4.983 4.340 0.000 0.000 0.274 5 L C -0.595 176.460 176.870 0.308 0.000 0.999 5 L CA -0.231 54.809 54.840 0.335 0.000 0.849 5 L CB 0.817 43.130 42.059 0.423 0.000 1.220 5 L HN 0.810 nan 8.230 nan 0.000 0.422 6 R N 4.318 124.966 120.500 0.247 0.000 2.562 6 R HA 0.494 4.834 4.340 0.000 0.000 0.298 6 R C -1.600 174.754 176.300 0.089 0.000 0.961 6 R CA -0.762 55.438 56.100 0.168 0.000 0.881 6 R CB 1.968 32.365 30.300 0.161 0.000 1.159 6 R HN 0.434 nan 8.270 nan 0.000 0.450 7 Y N 1.671 121.961 120.300 -0.016 0.000 2.341 7 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 7 Y C -0.519 175.220 175.900 -0.269 0.000 0.965 7 Y CA -0.670 57.411 58.100 -0.032 0.000 1.108 7 Y CB 1.328 39.694 38.460 -0.157 0.000 1.180 7 Y HN 0.403 nan 8.280 nan 0.000 0.458 8 F N 3.024 123.012 119.950 0.064 0.000 2.375 8 F HA 0.587 5.114 4.527 0.000 0.000 0.361 8 F C -0.503 175.272 175.800 -0.043 0.000 1.117 8 F CA -1.056 56.947 58.000 0.004 0.000 1.037 8 F CB 1.116 40.172 39.000 0.093 0.000 1.192 8 F HN 0.070 nan 8.300 nan 0.000 0.452 9 V N 2.638 122.570 119.914 0.031 0.000 2.540 9 V HA 0.634 4.754 4.120 0.000 0.000 0.302 9 V C -0.261 175.784 176.094 -0.083 0.000 1.035 9 V CA -0.552 61.704 62.300 -0.074 0.000 0.873 9 V CB 2.159 33.999 31.823 0.028 0.000 0.992 9 V HN 0.733 nan 8.190 nan 0.000 0.428 10 T N 3.459 117.867 114.554 -0.243 0.000 2.886 10 T HA 0.775 5.125 4.350 0.000 0.000 0.292 10 T C -0.524 174.047 174.700 -0.214 0.000 1.012 10 T CA -0.410 61.606 62.100 -0.140 0.000 0.982 10 T CB 1.748 70.584 68.868 -0.054 0.000 1.018 10 T HN 0.975 nan 8.240 nan 0.000 0.451 11 A N 2.571 125.376 122.820 -0.026 0.000 2.385 11 A HA 0.721 5.041 4.320 0.000 0.000 0.290 11 A C -0.961 176.728 177.584 0.174 0.000 1.094 11 A CA -0.642 51.474 52.037 0.131 0.000 0.729 11 A CB 0.976 20.143 19.000 0.279 0.000 1.194 11 A HN 0.670 nan 8.150 nan 0.000 0.442 12 V N 2.860 122.862 119.914 0.146 0.000 2.376 12 V HA 0.454 4.574 4.120 0.000 0.000 0.287 12 V C 0.678 176.861 176.094 0.148 0.000 1.015 12 V CA -0.432 61.946 62.300 0.130 0.000 0.834 12 V CB 1.033 32.906 31.823 0.084 0.000 1.001 12 V HN 1.052 nan 8.190 nan 0.000 0.428 13 S N 4.779 120.579 115.700 0.167 0.000 2.573 13 S HA 0.489 4.959 4.470 0.000 0.000 0.277 13 S C 0.228 174.910 174.600 0.138 0.000 1.346 13 S CA -0.557 57.739 58.200 0.160 0.000 1.034 13 S CB 0.424 63.737 63.200 0.190 0.000 0.879 13 S HN 0.966 nan 8.310 nan 0.000 0.528 14 R N 0.542 121.121 120.500 0.130 0.000 2.837 14 R HA 0.336 4.676 4.340 0.000 0.000 0.245 14 R C -3.075 173.255 176.300 0.049 0.000 1.712 14 R CA -1.575 54.604 56.100 0.131 0.000 1.539 14 R CB 0.257 30.731 30.300 0.289 0.000 1.490 14 R HN 0.333 nan 8.270 nan 0.000 0.667 15 P HA -0.171 nan 4.420 nan 0.000 0.217 15 P C 1.298 178.536 177.300 -0.102 0.000 1.151 15 P CA 1.995 65.078 63.100 -0.029 0.000 0.849 15 P CB 0.171 31.857 31.700 -0.023 0.000 0.787 16 G N -3.296 105.348 108.800 -0.261 0.000 2.985 16 G HA2 -0.042 3.918 3.960 0.000 0.000 0.209 16 G HA3 -0.042 3.918 3.960 0.000 0.000 0.209 16 G C 0.478 175.076 174.900 -0.503 0.000 1.165 16 G CA 0.096 44.939 45.100 -0.429 0.000 0.776 16 G HN 0.183 nan 8.290 nan 0.000 0.541 17 F N -0.313 119.646 119.950 0.014 0.000 2.817 17 F HA 0.455 4.981 4.527 -0.000 0.000 0.333 17 F C 1.285 177.095 175.800 0.018 0.000 1.085 17 F CA -0.241 57.767 58.000 0.013 0.000 1.170 17 F CB 0.849 39.855 39.000 0.010 0.000 1.066 17 F HN 0.300 nan 8.300 nan 0.000 0.564 18 G N 0.078 108.966 108.800 0.148 0.000 2.318 18 G HA2 -0.072 3.888 3.960 0.000 0.000 0.367 18 G HA3 -0.072 3.888 3.960 0.000 0.000 0.367 18 G C -0.848 174.112 174.900 0.100 0.000 1.260 18 G CA -1.120 44.044 45.100 0.108 0.000 1.055 18 G HN -0.124 nan 8.290 nan 0.000 0.484 19 E N 0.990 121.242 120.200 0.086 0.000 2.425 19 E HA 0.272 4.622 4.350 0.000 0.000 0.258 19 E C -2.056 174.610 176.600 0.111 0.000 1.151 19 E CA -0.762 55.690 56.400 0.087 0.000 0.958 19 E CB 0.238 29.983 29.700 0.074 0.000 0.968 19 E HN 0.191 nan 8.360 nan 0.000 0.451 20 P HA 0.034 nan 4.420 nan 0.000 0.268 20 P C -0.285 177.113 177.300 0.164 0.000 1.204 20 P CA 0.317 63.507 63.100 0.150 0.000 0.768 20 P CB 0.378 32.181 31.700 0.173 0.000 0.842 21 R N 3.123 123.712 120.500 0.147 0.000 2.347 21 R HA 0.242 4.582 4.340 0.000 0.000 0.304 21 R C -1.132 175.278 176.300 0.183 0.000 1.072 21 R CA -0.217 55.963 56.100 0.132 0.000 0.980 21 R CB 0.016 30.356 30.300 0.066 0.000 0.986 21 R HN 0.466 nan 8.270 nan 0.000 0.448 22 Y N 5.538 125.878 120.300 0.065 0.000 2.361 22 Y HA 0.417 4.967 4.550 0.000 0.000 0.337 22 Y C -1.206 174.764 175.900 0.116 0.000 0.965 22 Y CA -0.793 57.344 58.100 0.061 0.000 1.091 22 Y CB 1.366 39.886 38.460 0.100 0.000 1.182 22 Y HN 0.532 nan 8.280 nan 0.000 0.450 23 M N 4.762 123.986 119.600 -0.626 0.000 2.550 23 M HA 0.491 4.971 4.480 0.000 0.000 0.292 23 M C -1.459 174.537 176.300 -0.508 0.000 1.221 23 M CA -0.706 54.364 55.300 -0.383 0.000 0.873 23 M CB 2.926 35.406 32.600 -0.200 0.000 1.727 23 M HN 0.520 nan 8.290 nan 0.000 0.459 24 E N 1.540 121.607 120.200 -0.222 0.000 2.224 24 E HA 0.618 4.968 4.350 0.000 0.000 0.265 24 E C -1.558 174.979 176.600 -0.106 0.000 0.878 24 E CA -0.763 55.567 56.400 -0.116 0.000 0.759 24 E CB 3.111 32.840 29.700 0.048 0.000 1.164 24 E HN 0.375 nan 8.360 nan 0.000 0.414 25 V N 1.833 121.745 119.914 -0.003 0.000 2.487 25 V HA 0.550 4.670 4.120 0.000 0.000 0.298 25 V C 0.310 176.336 176.094 -0.113 0.000 1.028 25 V CA -0.827 61.400 62.300 -0.122 0.000 0.860 25 V CB 1.835 33.587 31.823 -0.119 0.000 0.991 25 V HN 0.760 nan 8.190 nan 0.000 0.427 26 G N 3.118 111.663 108.800 -0.424 0.000 2.371 26 G HA2 0.676 4.636 3.960 0.000 0.000 0.326 26 G HA3 0.676 4.636 3.960 0.000 0.000 0.326 26 G C -1.632 172.937 174.900 -0.552 0.000 1.127 26 G CA -0.289 44.404 45.100 -0.678 0.000 0.885 26 G HN 0.494 nan 8.290 nan 0.000 0.477 27 Y N 0.099 120.448 120.300 0.081 0.000 2.524 27 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 27 Y C -0.278 175.842 175.900 0.367 0.000 1.005 27 Y CA -0.916 57.375 58.100 0.317 0.000 1.025 27 Y CB 2.915 41.501 38.460 0.210 0.000 1.275 27 Y HN 0.338 nan 8.280 nan 0.000 0.460 28 V N 4.206 124.433 119.914 0.521 0.000 2.305 28 V HA 0.312 4.432 4.120 0.000 0.000 0.275 28 V C -0.396 175.899 176.094 0.335 0.000 1.020 28 V CA -0.624 61.876 62.300 0.334 0.000 0.811 28 V CB 0.246 32.166 31.823 0.162 0.000 1.031 28 V HN 1.001 nan 8.190 nan 0.000 0.439 29 D N 3.735 124.313 120.400 0.296 0.000 3.923 29 D HA -0.231 4.409 4.640 0.000 0.000 0.159 29 D C 0.540 176.985 176.300 0.241 0.000 1.003 29 D CA 1.684 55.829 54.000 0.242 0.000 1.071 29 D CB -0.332 40.629 40.800 0.269 0.000 0.567 29 D HN 0.751 nan 8.370 nan 0.000 0.615 30 N N 0.129 118.981 118.700 0.254 0.000 2.455 30 N HA 0.299 5.039 4.740 0.000 0.000 0.258 30 N C -0.964 174.826 175.510 0.467 0.000 1.158 30 N CA 0.102 53.312 53.050 0.265 0.000 0.893 30 N CB 0.765 39.351 38.487 0.165 0.000 1.173 30 N HN 0.070 nan 8.380 nan 0.000 0.503 31 T N 0.086 114.945 114.554 0.508 0.000 2.892 31 T HA 0.127 4.477 4.350 0.000 0.000 0.311 31 T C -0.392 174.588 174.700 0.466 0.000 1.033 31 T CA -0.725 61.669 62.100 0.490 0.000 0.991 31 T CB 1.359 70.527 68.868 0.500 0.000 0.981 31 T HN 0.262 nan 8.240 nan 0.000 0.457 32 E N 2.702 123.069 120.200 0.278 0.000 2.392 32 E HA 0.222 4.572 4.350 0.000 0.000 0.264 32 E C -0.093 176.496 176.600 -0.018 0.000 1.024 32 E CA -0.275 56.023 56.400 -0.169 0.000 0.903 32 E CB 0.358 29.852 29.700 -0.343 0.000 0.963 32 E HN 0.675 nan 8.360 nan 0.000 0.432 33 F N 3.115 122.875 119.950 -0.316 0.000 2.925 33 F HA 0.272 4.799 4.527 0.000 0.000 0.355 33 F C -1.099 174.545 175.800 -0.261 0.000 1.073 33 F CA -0.211 57.547 58.000 -0.404 0.000 1.127 33 F CB 0.284 38.858 39.000 -0.710 0.000 1.123 33 F HN 0.194 nan 8.300 nan 0.000 0.551 34 V N -0.385 119.014 119.914 -0.859 0.000 3.178 34 V HA 0.855 4.975 4.120 0.000 0.000 0.302 34 V C -1.248 174.562 176.094 -0.473 0.000 1.262 34 V CA -1.149 60.838 62.300 -0.521 0.000 1.030 34 V CB 1.825 33.495 31.823 -0.256 0.000 1.074 34 V HN 0.403 nan 8.190 nan 0.000 0.438 35 R N 1.623 121.846 120.500 -0.461 0.000 2.604 35 R HA 0.764 5.104 4.340 0.000 0.000 0.270 35 R C -2.419 173.566 176.300 -0.525 0.000 1.052 35 R CA -0.438 55.387 56.100 -0.458 0.000 0.902 35 R CB 2.061 32.166 30.300 -0.325 0.000 1.233 35 R HN 1.000 nan 8.270 nan 0.000 0.455 36 F N 2.968 122.568 119.950 -0.583 0.000 2.547 36 F HA 0.554 5.081 4.527 0.000 0.000 0.316 36 F C -1.419 174.243 175.800 -0.230 0.000 1.121 36 F CA -0.557 57.198 58.000 -0.409 0.000 0.911 36 F CB 1.950 40.745 39.000 -0.341 0.000 1.179 36 F HN 0.498 nan 8.300 nan 0.000 0.443 37 D N 3.422 123.326 120.400 -0.826 0.000 2.757 37 D HA 0.247 4.887 4.640 0.000 0.000 0.249 37 D C 0.217 176.184 176.300 -0.555 0.000 1.168 37 D CA -0.145 53.572 54.000 -0.471 0.000 0.870 37 D CB 2.544 43.152 40.800 -0.319 0.000 1.411 37 D HN 0.551 nan 8.370 nan 0.000 0.525 38 S N 1.796 117.409 115.700 -0.146 0.000 2.353 38 S HA -0.155 4.315 4.470 0.000 0.000 0.222 38 S C 0.830 175.395 174.600 -0.058 0.000 1.035 38 S CA 1.073 59.293 58.200 0.032 0.000 1.025 38 S CB 0.015 63.320 63.200 0.176 0.000 0.902 38 S HN 0.535 nan 8.310 nan 0.000 0.440 39 D N 1.489 121.848 120.400 -0.068 0.000 2.371 39 D HA 0.256 4.897 4.640 0.000 0.000 0.234 39 D C 0.524 176.762 176.300 -0.104 0.000 1.049 39 D CA 0.174 54.133 54.000 -0.069 0.000 0.907 39 D CB -0.339 40.424 40.800 -0.062 0.000 0.891 39 D HN 0.362 nan 8.370 nan 0.000 0.531 40 A N 0.523 123.248 122.820 -0.158 0.000 2.310 40 A HA 0.082 4.402 4.320 0.000 0.000 0.260 40 A C 1.353 178.869 177.584 -0.112 0.000 1.112 40 A CA -0.283 51.659 52.037 -0.158 0.000 0.804 40 A CB 0.507 19.370 19.000 -0.228 0.000 1.081 40 A HN 0.041 nan 8.150 nan 0.000 0.499 41 E N -0.594 119.547 120.200 -0.098 0.000 2.338 41 E HA -0.115 4.235 4.350 0.000 0.000 0.197 41 E C -0.181 176.385 176.600 -0.057 0.000 1.007 41 E CA 1.287 57.646 56.400 -0.068 0.000 0.849 41 E CB -0.057 29.604 29.700 -0.064 0.000 0.774 41 E HN 0.594 nan 8.360 nan 0.000 0.506 42 N N 0.209 118.865 118.700 -0.074 0.000 3.354 42 N HA 0.051 4.792 4.740 0.000 0.000 0.196 42 N C -2.962 172.501 175.510 -0.079 0.000 1.486 42 N CA -0.974 52.048 53.050 -0.047 0.000 0.768 42 N CB 0.822 39.293 38.487 -0.026 0.000 1.625 42 N HN -0.249 nan 8.380 nan 0.000 0.636 43 P HA 0.067 nan 4.420 nan 0.000 0.261 43 P C -0.988 176.282 177.300 -0.050 0.000 1.183 43 P CA 0.604 63.531 63.100 -0.289 0.000 0.761 43 P CB 0.283 31.800 31.700 -0.305 0.000 0.785 44 R N 1.328 121.765 120.500 -0.105 0.000 2.690 44 R HA 0.406 4.746 4.340 0.000 0.000 0.269 44 R C -1.205 175.294 176.300 0.331 0.000 1.037 44 R CA -1.062 55.208 56.100 0.283 0.000 0.877 44 R CB 0.299 30.709 30.300 0.183 0.000 1.255 44 R HN 0.095 nan 8.270 nan 0.000 0.467 45 Y N 1.377 121.926 120.300 0.415 0.000 2.465 45 Y HA 0.162 4.712 4.550 0.000 0.000 0.331 45 Y C -0.113 175.933 175.900 0.244 0.000 1.102 45 Y CA 0.916 59.252 58.100 0.393 0.000 1.358 45 Y CB 0.973 39.692 38.460 0.432 0.000 1.213 45 Y HN 0.510 nan 8.280 nan 0.000 0.525 46 E N 6.254 126.484 120.200 0.050 0.000 2.256 46 E HA 0.360 4.710 4.350 0.000 0.000 0.267 46 E C -2.690 173.775 176.600 -0.226 0.000 0.892 46 E CA -2.464 53.815 56.400 -0.202 0.000 0.775 46 E CB 1.585 31.146 29.700 -0.231 0.000 1.207 46 E HN 0.311 nan 8.360 nan 0.000 0.420 47 P HA 0.132 nan 4.420 nan 0.000 0.276 47 P C -0.339 176.819 177.300 -0.237 0.000 1.230 47 P CA -0.283 62.654 63.100 -0.272 0.000 0.776 47 P CB 1.009 32.491 31.700 -0.365 0.000 0.888 48 R N 1.204 121.566 120.500 -0.230 0.000 2.509 48 R HA 0.478 4.818 4.340 0.000 0.000 0.297 48 R C 0.125 176.300 176.300 -0.207 0.000 0.951 48 R CA -0.235 55.735 56.100 -0.217 0.000 1.103 48 R CB 0.774 30.931 30.300 -0.239 0.000 1.283 48 R HN 0.552 nan 8.270 nan 0.000 0.534 49 A N 1.030 123.675 122.820 -0.292 0.000 2.459 49 A HA 0.381 4.702 4.320 0.000 0.000 0.296 49 A C 0.789 178.111 177.584 -0.437 0.000 1.039 49 A CA -0.770 51.024 52.037 -0.405 0.000 0.698 49 A CB 1.334 19.900 19.000 -0.723 0.000 1.261 49 A HN 0.206 nan 8.150 nan 0.000 0.405 50 R N 1.516 121.876 120.500 -0.233 0.000 2.152 50 R HA -0.130 4.210 4.340 0.000 0.000 0.232 50 R C 1.303 177.596 176.300 -0.011 0.000 1.117 50 R CA 1.711 57.753 56.100 -0.096 0.000 0.981 50 R CB -0.311 29.983 30.300 -0.009 0.000 0.870 50 R HN 0.905 nan 8.270 nan 0.000 0.451 51 W N 0.235 121.565 121.300 0.049 0.000 2.465 51 W HA 0.019 4.679 4.660 0.000 0.000 0.268 51 W C 1.257 177.824 176.519 0.080 0.000 1.242 51 W CA -0.158 57.215 57.345 0.047 0.000 1.248 51 W CB -0.493 28.977 29.460 0.016 0.000 1.118 51 W HN 0.062 nan 8.180 nan 0.000 0.587 52 I N 1.510 121.998 120.570 -0.138 0.000 3.226 52 I HA -0.058 4.112 4.170 0.000 0.000 0.277 52 I C 2.199 178.455 176.117 0.232 0.000 1.243 52 I CA 0.972 62.308 61.300 0.060 0.000 1.459 52 I CB -0.323 37.726 38.000 0.081 0.000 1.093 52 I HN -0.144 nan 8.210 nan 0.000 0.453 53 E N 0.460 120.733 120.200 0.122 0.000 2.396 53 E HA -0.241 4.109 4.350 0.000 0.000 0.200 53 E C 1.318 178.025 176.600 0.179 0.000 1.023 53 E CA 0.698 57.170 56.400 0.121 0.000 0.857 53 E CB -0.042 29.663 29.700 0.008 0.000 0.775 53 E HN 0.659 nan 8.360 nan 0.000 0.525 54 Q N 0.746 120.652 119.800 0.177 0.000 2.265 54 Q HA 0.068 4.408 4.340 0.000 0.000 0.217 54 Q C -0.433 175.661 176.000 0.157 0.000 0.916 54 Q CA 0.269 56.166 55.803 0.157 0.000 0.948 54 Q CB 0.270 29.093 28.738 0.142 0.000 1.020 54 Q HN -0.006 nan 8.270 nan 0.000 0.462 55 E N 1.142 121.467 120.200 0.208 0.000 2.191 55 E HA 0.387 4.737 4.350 0.000 0.000 0.274 55 E C 0.080 176.846 176.600 0.276 0.000 0.948 55 E CA -0.473 55.981 56.400 0.092 0.000 0.802 55 E CB 1.687 31.110 29.700 -0.462 0.000 1.137 55 E HN 0.367 nan 8.360 nan 0.000 0.397 56 G N 2.465 111.382 108.800 0.195 0.000 2.712 56 G HA2 0.081 4.041 3.960 0.000 0.000 0.258 56 G HA3 0.081 4.041 3.960 0.000 0.000 0.258 56 G C -1.320 173.776 174.900 0.327 0.000 1.241 56 G CA -0.692 44.549 45.100 0.236 0.000 0.923 56 G HN 0.311 nan 8.290 nan 0.000 0.548 57 P HA -0.099 nan 4.420 nan 0.000 0.216 57 P C 1.293 178.737 177.300 0.240 0.000 1.153 57 P CA 1.220 64.502 63.100 0.304 0.000 0.848 57 P CB 0.161 31.980 31.700 0.198 0.000 0.787 58 E N -0.719 119.580 120.200 0.165 0.000 2.114 58 E HA -0.239 4.111 4.350 0.000 0.000 0.199 58 E C 2.183 178.814 176.600 0.051 0.000 1.008 58 E CA 1.257 57.720 56.400 0.105 0.000 0.810 58 E CB -0.931 28.830 29.700 0.102 0.000 0.739 58 E HN 0.355 nan 8.360 nan 0.000 0.456 59 Y N 0.105 120.331 120.300 -0.123 0.000 2.145 59 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 59 Y C 1.859 177.466 175.900 -0.487 0.000 1.145 59 Y CA 1.753 59.620 58.100 -0.387 0.000 1.148 59 Y CB -0.498 37.626 38.460 -0.560 0.000 0.981 59 Y HN 0.031 nan 8.280 nan 0.000 0.507 60 W N 0.435 121.874 121.300 0.232 0.000 2.467 60 W HA -0.036 4.624 4.660 0.000 0.000 0.275 60 W C 2.198 178.752 176.519 0.059 0.000 1.239 60 W CA 0.786 58.224 57.345 0.156 0.000 1.266 60 W CB -0.046 29.537 29.460 0.205 0.000 1.112 60 W HN 0.014 nan 8.180 nan 0.000 0.576 61 E N 0.233 120.540 120.200 0.178 0.000 2.190 61 E HA -0.072 4.279 4.350 0.000 0.000 0.191 61 E C 2.168 178.763 176.600 -0.009 0.000 0.978 61 E CA 0.381 56.844 56.400 0.106 0.000 0.839 61 E CB -0.227 29.532 29.700 0.100 0.000 0.787 61 E HN 0.280 nan 8.360 nan 0.000 0.473 62 R N 1.193 121.628 120.500 -0.108 0.000 2.066 62 R HA -0.125 4.215 4.340 0.000 0.000 0.232 62 R C 1.838 177.961 176.300 -0.294 0.000 1.131 62 R CA 1.112 57.097 56.100 -0.192 0.000 0.955 62 R CB 0.138 30.292 30.300 -0.244 0.000 0.851 62 R HN 0.059 nan 8.270 nan 0.000 0.432 63 E N -0.162 119.764 120.200 -0.456 0.000 2.047 63 E HA -0.111 4.239 4.350 0.000 0.000 0.191 63 E C 1.987 178.392 176.600 -0.324 0.000 0.987 63 E CA 1.613 57.623 56.400 -0.650 0.000 0.799 63 E CB -0.468 28.534 29.700 -1.163 0.000 0.752 63 E HN 0.352 nan 8.360 nan 0.000 0.449 64 T N 1.565 116.107 114.554 -0.020 0.000 2.684 64 T HA -0.170 4.180 4.350 0.000 0.000 0.267 64 T C 1.957 176.653 174.700 -0.007 0.000 1.036 64 T CA 1.264 63.454 62.100 0.150 0.000 1.148 64 T CB -0.140 68.891 68.868 0.272 0.000 0.863 64 T HN 0.132 nan 8.240 nan 0.000 0.436 65 R N 0.424 120.899 120.500 -0.042 0.000 2.083 65 R HA -0.070 4.271 4.340 0.000 0.000 0.237 65 R C 2.752 178.990 176.300 -0.104 0.000 1.137 65 R CA 1.459 57.523 56.100 -0.059 0.000 0.951 65 R CB -0.247 30.018 30.300 -0.058 0.000 0.851 65 R HN 0.295 nan 8.270 nan 0.000 0.434 66 R N 0.224 120.631 120.500 -0.154 0.000 2.073 66 R HA -0.129 4.211 4.340 0.000 0.000 0.234 66 R C 2.111 178.325 176.300 -0.144 0.000 1.134 66 R CA 1.610 57.612 56.100 -0.163 0.000 0.952 66 R CB -0.244 29.903 30.300 -0.255 0.000 0.850 66 R HN 0.228 nan 8.270 nan 0.000 0.433 67 A N 1.458 124.159 122.820 -0.198 0.000 1.902 67 A HA -0.150 4.170 4.320 0.000 0.000 0.217 67 A C 1.974 179.345 177.584 -0.355 0.000 1.181 67 A CA 1.477 53.346 52.037 -0.280 0.000 0.623 67 A CB -0.317 18.247 19.000 -0.727 0.000 0.818 67 A HN 0.308 nan 8.150 nan 0.000 0.443 68 K N -0.708 119.520 120.400 -0.286 0.000 2.097 68 K HA -0.100 4.220 4.320 0.000 0.000 0.206 68 K C 2.143 178.658 176.600 -0.143 0.000 1.049 68 K CA 1.101 57.286 56.287 -0.170 0.000 0.933 68 K CB -0.486 31.988 32.500 -0.044 0.000 0.717 68 K HN 0.472 nan 8.250 nan 0.000 0.442 69 G N 2.123 110.856 108.800 -0.111 0.000 2.433 69 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 69 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 69 G C 1.372 176.223 174.900 -0.080 0.000 1.186 69 G CA 0.722 45.775 45.100 -0.078 0.000 0.779 69 G HN 0.214 nan 8.290 nan 0.000 0.543 70 N N 0.581 119.246 118.700 -0.058 0.000 2.069 70 N HA -0.114 4.626 4.740 0.000 0.000 0.191 70 N C 2.042 177.506 175.510 -0.077 0.000 1.031 70 N CA 1.368 54.450 53.050 0.053 0.000 0.852 70 N CB -0.464 38.195 38.487 0.287 0.000 1.018 70 N HN 0.639 nan 8.380 nan 0.000 0.423 71 E N 0.583 120.426 120.200 -0.596 0.000 2.085 71 E HA -0.218 4.132 4.350 0.000 0.000 0.194 71 E C 1.502 177.957 176.600 -0.241 0.000 0.994 71 E CA 0.978 56.843 56.400 -0.893 0.000 0.801 71 E CB 0.133 29.303 29.700 -0.884 0.000 0.743 71 E HN 0.298 nan 8.360 nan 0.000 0.453 72 Q N 0.316 120.025 119.800 -0.151 0.000 2.061 72 Q HA -0.127 4.214 4.340 0.000 0.000 0.204 72 Q C 2.443 178.412 176.000 -0.052 0.000 0.984 72 Q CA 1.645 57.405 55.803 -0.072 0.000 0.846 72 Q CB -0.391 28.310 28.738 -0.062 0.000 0.902 72 Q HN 0.228 nan 8.270 nan 0.000 0.421 73 S N 0.542 116.204 115.700 -0.064 0.000 2.399 73 S HA -0.088 4.383 4.470 0.000 0.000 0.231 73 S C 1.683 176.188 174.600 -0.158 0.000 1.022 73 S CA 0.929 59.057 58.200 -0.120 0.000 0.983 73 S CB -0.300 62.795 63.200 -0.174 0.000 0.803 73 S HN 0.255 nan 8.310 nan 0.000 0.480 74 F N 1.426 121.329 119.950 -0.079 0.000 2.259 74 F HA 0.079 4.606 4.527 0.000 0.000 0.298 74 F C 2.474 178.273 175.800 -0.001 0.000 1.088 74 F CA 0.729 58.729 58.000 0.000 0.000 1.358 74 F CB -0.165 38.900 39.000 0.107 0.000 1.040 74 F HN 0.003 nan 8.300 nan 0.000 0.505 75 R N -0.239 120.341 120.500 0.133 0.000 2.070 75 R HA -0.140 4.201 4.340 0.000 0.000 0.233 75 R C 2.210 178.515 176.300 0.009 0.000 1.137 75 R CA 1.534 57.679 56.100 0.075 0.000 0.945 75 R CB -0.842 29.480 30.300 0.037 0.000 0.845 75 R HN 0.083 nan 8.270 nan 0.000 0.430 76 V N 1.469 121.361 119.914 -0.037 0.000 2.219 76 V HA -0.323 3.797 4.120 0.000 0.000 0.248 76 V C 1.615 177.627 176.094 -0.136 0.000 1.053 76 V CA 2.242 64.490 62.300 -0.087 0.000 1.009 76 V CB -0.520 31.242 31.823 -0.101 0.000 0.636 76 V HN 0.351 nan 8.190 nan 0.000 0.445 77 D N -0.197 120.100 120.400 -0.172 0.000 2.157 77 D HA -0.213 4.427 4.640 0.000 0.000 0.191 77 D C 2.075 178.248 176.300 -0.212 0.000 1.004 77 D CA 1.529 55.380 54.000 -0.249 0.000 0.854 77 D CB -0.450 40.151 40.800 -0.332 0.000 0.936 77 D HN 0.347 nan 8.370 nan 0.000 0.446 78 L N 0.115 121.300 121.223 -0.064 0.000 1.956 78 L HA -0.225 4.115 4.340 0.000 0.000 0.216 78 L C 2.661 179.465 176.870 -0.110 0.000 1.073 78 L CA 1.546 56.381 54.840 -0.009 0.000 0.762 78 L CB -0.310 41.823 42.059 0.123 0.000 0.889 78 L HN -0.005 nan 8.230 nan 0.000 0.433 79 R N -0.853 119.589 120.500 -0.097 0.000 2.103 79 R HA -0.170 4.170 4.340 0.000 0.000 0.242 79 R C 2.212 178.372 176.300 -0.232 0.000 1.142 79 R CA 2.003 58.027 56.100 -0.126 0.000 0.960 79 R CB -0.751 29.494 30.300 -0.091 0.000 0.858 79 R HN 0.400 nan 8.270 nan 0.000 0.439 80 T N 0.617 114.974 114.554 -0.329 0.000 2.746 80 T HA -0.145 4.205 4.350 0.000 0.000 0.267 80 T C 1.941 176.182 174.700 -0.765 0.000 1.039 80 T CA 1.379 63.145 62.100 -0.558 0.000 1.142 80 T CB -0.256 68.222 68.868 -0.649 0.000 0.866 80 T HN 0.413 nan 8.240 nan 0.000 0.444 81 A N 1.287 123.744 122.820 -0.606 0.000 1.933 81 A HA 0.014 4.334 4.320 0.000 0.000 0.218 81 A C 2.317 179.753 177.584 -0.246 0.000 1.175 81 A CA 1.070 52.797 52.037 -0.518 0.000 0.628 81 A CB -0.886 17.600 19.000 -0.855 0.000 0.814 81 A HN 0.455 nan 8.150 nan 0.000 0.444 82 L N -1.323 119.760 121.223 -0.232 0.000 1.990 82 L HA -0.287 4.053 4.340 0.000 0.000 0.213 82 L C 2.925 179.754 176.870 -0.069 0.000 1.072 82 L CA 2.107 56.876 54.840 -0.119 0.000 0.755 82 L CB -0.465 41.533 42.059 -0.101 0.000 0.889 82 L HN 0.375 nan 8.230 nan 0.000 0.432 83 R N -1.360 119.059 120.500 -0.135 0.000 2.080 83 R HA -0.207 4.133 4.340 0.000 0.000 0.236 83 R C 2.300 178.594 176.300 -0.010 0.000 1.137 83 R CA 1.663 57.712 56.100 -0.085 0.000 0.943 83 R CB -0.434 29.787 30.300 -0.132 0.000 0.846 83 R HN 0.220 nan 8.270 nan 0.000 0.431 84 Y N -1.079 119.085 120.300 -0.225 0.000 2.241 84 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 84 Y C 1.458 177.046 175.900 -0.519 0.000 1.166 84 Y CA 0.952 58.810 58.100 -0.404 0.000 1.203 84 Y CB -0.437 37.674 38.460 -0.582 0.000 0.977 84 Y HN 0.186 nan 8.280 nan 0.000 0.529 85 Y N -1.012 119.331 120.300 0.071 0.000 2.467 85 Y HA 0.199 4.749 4.550 0.000 0.000 0.250 85 Y C 0.626 176.548 175.900 0.036 0.000 1.155 85 Y CA -0.541 57.590 58.100 0.052 0.000 1.249 85 Y CB -0.211 38.288 38.460 0.066 0.000 1.146 85 Y HN 0.043 nan 8.280 nan 0.000 0.524 86 N N 2.127 120.894 118.700 0.110 0.000 2.738 86 N HA -0.197 4.543 4.740 0.000 0.000 0.249 86 N C -0.949 174.615 175.510 0.091 0.000 1.047 86 N CA 0.649 53.744 53.050 0.075 0.000 0.707 86 N CB -0.965 37.559 38.487 0.062 0.000 0.937 86 N HN 0.545 nan 8.380 nan 0.000 0.545 87 Q N -0.247 119.606 119.800 0.090 0.000 2.297 87 Q HA 0.543 4.883 4.340 0.000 0.000 0.268 87 Q C 0.294 176.342 176.000 0.080 0.000 1.045 87 Q CA -0.698 55.163 55.803 0.098 0.000 0.861 87 Q CB 1.483 30.285 28.738 0.107 0.000 1.344 87 Q HN 0.242 nan 8.270 nan 0.000 0.452 88 S N 0.142 115.904 115.700 0.103 0.000 2.580 88 S HA 0.285 4.755 4.470 0.000 0.000 0.266 88 S C 0.217 174.879 174.600 0.103 0.000 1.354 88 S CA 0.176 58.426 58.200 0.084 0.000 1.008 88 S CB 0.567 63.811 63.200 0.074 0.000 0.898 88 S HN 0.715 nan 8.310 nan 0.000 0.555 89 A N 1.961 124.822 122.820 0.069 0.000 2.610 89 A HA 0.518 4.838 4.320 0.000 0.000 0.286 89 A C 1.262 178.880 177.584 0.057 0.000 1.306 89 A CA 0.142 52.220 52.037 0.068 0.000 0.942 89 A CB -0.736 18.285 19.000 0.036 0.000 1.112 89 A HN 1.023 nan 8.150 nan 0.000 0.527 90 G N -0.608 108.225 108.800 0.054 0.000 2.784 90 G HA2 0.370 4.330 3.960 0.000 0.000 0.208 90 G HA3 0.370 4.330 3.960 0.000 0.000 0.208 90 G C 0.803 175.701 174.900 -0.004 0.000 1.120 90 G CA 0.580 45.685 45.100 0.008 0.000 0.774 90 G HN 0.682 nan 8.290 nan 0.000 0.528 91 G N 0.775 109.597 108.800 0.037 0.000 2.364 91 G HA2 0.375 4.335 3.960 0.000 0.000 0.267 91 G HA3 0.375 4.335 3.960 0.000 0.000 0.267 91 G C 0.120 174.935 174.900 -0.143 0.000 1.233 91 G CA 0.122 45.178 45.100 -0.073 0.000 0.885 91 G HN 0.208 nan 8.290 nan 0.000 0.490 92 S N 2.049 117.648 115.700 -0.169 0.000 2.537 92 S HA 0.218 4.688 4.470 0.000 0.000 0.286 92 S C 0.019 174.444 174.600 -0.291 0.000 1.299 92 S CA -0.073 58.065 58.200 -0.103 0.000 1.067 92 S CB 0.011 63.192 63.200 -0.032 0.000 0.864 92 S HN 0.664 nan 8.310 nan 0.000 0.494 93 H N 0.891 119.977 119.070 0.026 0.000 2.855 93 H HA 0.663 5.219 4.556 0.001 0.000 0.363 93 H C -0.033 175.283 175.328 -0.020 0.000 1.185 93 H CA -0.481 55.547 56.048 -0.035 0.000 1.174 93 H CB 2.002 31.799 29.762 0.057 0.000 1.857 93 H HN 0.697 nan 8.280 nan 0.000 0.565 94 T N -0.058 114.492 114.554 -0.007 0.000 2.900 94 T HA 0.572 4.922 4.350 0.000 0.000 0.295 94 T C -1.563 173.205 174.700 0.113 0.000 1.044 94 T CA -0.841 61.288 62.100 0.047 0.000 0.995 94 T CB 1.297 70.168 68.868 0.004 0.000 1.072 94 T HN 0.257 nan 8.240 nan 0.000 0.473 95 L N 2.263 123.650 121.223 0.273 0.000 2.376 95 L HA 0.546 4.886 4.340 0.000 0.000 0.275 95 L C -0.662 176.457 176.870 0.414 0.000 0.987 95 L CA -0.243 54.847 54.840 0.417 0.000 0.828 95 L CB 1.829 44.205 42.059 0.529 0.000 1.249 95 L HN 0.885 nan 8.230 nan 0.000 0.409 96 Q N 3.147 123.188 119.800 0.401 0.000 2.348 96 Q HA 0.561 4.902 4.340 0.000 0.000 0.271 96 Q C -1.750 174.531 176.000 0.469 0.000 1.067 96 Q CA -0.574 55.435 55.803 0.344 0.000 0.839 96 Q CB 2.814 31.687 28.738 0.225 0.000 1.354 96 Q HN 0.566 nan 8.270 nan 0.000 0.447 97 W N 3.582 124.927 121.300 0.074 0.000 2.957 97 W HA 0.571 5.231 4.660 -0.000 0.000 0.336 97 W C -1.941 174.404 176.519 -0.289 0.000 1.087 97 W CA -0.991 56.204 57.345 -0.249 0.000 1.235 97 W CB 1.787 31.127 29.460 -0.201 0.000 1.399 97 W HN 0.502 nan 8.180 nan 0.000 0.480 98 M N 5.817 125.176 119.600 -0.402 0.000 2.197 98 M HA 0.731 5.211 4.480 0.000 0.000 0.301 98 M C -1.744 174.175 176.300 -0.634 0.000 0.987 98 M CA -0.249 54.662 55.300 -0.648 0.000 0.921 98 M CB 1.104 33.333 32.600 -0.618 0.000 1.569 98 M HN 0.671 nan 8.290 nan 0.000 0.431 99 A N 3.269 125.661 122.820 -0.712 0.000 2.449 99 A HA 1.008 5.328 4.320 0.000 0.000 0.302 99 A C -0.374 177.204 177.584 -0.011 0.000 1.048 99 A CA 0.119 51.915 52.037 -0.402 0.000 0.708 99 A CB 1.700 20.134 19.000 -0.943 0.000 1.274 99 A HN 1.228 nan 8.150 nan 0.000 0.410 100 G N -0.945 108.022 108.800 0.280 0.000 2.324 100 G HA2 0.572 4.533 3.960 0.000 0.000 0.293 100 G HA3 0.572 4.533 3.960 0.000 0.000 0.293 100 G C -0.818 174.311 174.900 0.382 0.000 1.297 100 G CA 0.204 45.517 45.100 0.356 0.000 0.853 100 G HN 2.295 nan 8.290 nan 0.000 0.535 101 c N -0.713 118.072 118.600 0.308 0.000 2.609 101 c HA 0.833 5.403 4.570 0.000 0.000 0.313 101 c C -1.341 172.890 174.090 0.235 0.000 1.175 101 c CA -1.281 55.195 56.329 0.244 0.000 1.434 101 c CB 1.580 44.164 42.510 0.124 0.000 2.005 101 c HN 0.622 nan 8.230 nan 0.000 0.471 102 D N 2.578 123.110 120.400 0.220 0.000 2.392 102 D HA 0.494 5.135 4.640 0.000 0.000 0.228 102 D C 0.165 176.529 176.300 0.107 0.000 1.074 102 D CA 0.109 54.218 54.000 0.182 0.000 0.838 102 D CB 1.968 42.893 40.800 0.208 0.000 1.067 102 D HN 0.842 nan 8.370 nan 0.000 0.511 103 V N 0.218 120.194 119.914 0.102 0.000 2.630 103 V HA 0.535 4.655 4.120 0.000 0.000 0.305 103 V C 0.581 176.708 176.094 0.054 0.000 1.046 103 V CA -0.715 61.625 62.300 0.068 0.000 0.934 103 V CB 2.366 34.228 31.823 0.064 0.000 1.003 103 V HN 0.236 nan 8.190 nan 0.000 0.451 104 E N 2.221 122.439 120.200 0.029 0.000 3.136 104 E HA 0.254 4.604 4.350 0.000 0.000 0.271 104 E C 1.408 178.023 176.600 0.025 0.000 1.454 104 E CA 0.627 57.033 56.400 0.011 0.000 1.194 104 E CB 0.863 30.563 29.700 0.000 0.000 1.175 104 E HN 0.927 nan 8.360 nan 0.000 0.726 105 S N 0.556 116.262 115.700 0.010 0.000 2.446 105 S HA -0.085 4.385 4.470 0.000 0.000 0.225 105 S C 0.998 175.610 174.600 0.020 0.000 1.016 105 S CA 0.633 58.847 58.200 0.024 0.000 0.943 105 S CB -0.099 63.104 63.200 0.005 0.000 0.786 105 S HN 0.471 nan 8.310 nan 0.000 0.508 106 D N 1.108 121.513 120.400 0.009 0.000 2.363 106 D HA 0.130 4.771 4.640 0.000 0.000 0.226 106 D C 1.499 177.800 176.300 0.002 0.000 1.020 106 D CA 0.864 54.865 54.000 0.003 0.000 0.892 106 D CB -0.295 40.504 40.800 -0.002 0.000 0.900 106 D HN 0.520 nan 8.370 nan 0.000 0.531 107 G N 1.647 110.453 108.800 0.010 0.000 2.258 107 G HA2 -0.307 3.654 3.960 0.000 0.000 0.233 107 G HA3 -0.307 3.654 3.960 0.000 0.000 0.233 107 G C 0.566 175.468 174.900 0.003 0.000 1.006 107 G CA 0.185 45.288 45.100 0.006 0.000 0.620 107 G HN 0.581 nan 8.290 nan 0.000 0.511 108 R N 0.906 121.406 120.500 0.000 0.000 2.863 108 R HA 0.377 4.718 4.340 0.000 0.000 0.273 108 R C -0.169 176.132 176.300 0.001 0.000 1.057 108 R CA -0.239 55.858 56.100 -0.004 0.000 1.191 108 R CB 0.084 30.379 30.300 -0.008 0.000 1.104 108 R HN 0.606 nan 8.270 nan 0.000 0.519 109 L N 3.179 124.399 121.223 -0.005 0.000 2.278 109 L HA 0.104 4.444 4.340 0.000 0.000 0.287 109 L C 1.083 177.948 176.870 -0.008 0.000 1.072 109 L CA -0.041 54.798 54.840 -0.003 0.000 0.819 109 L CB 0.793 42.844 42.059 -0.013 0.000 1.176 109 L HN 0.816 nan 8.230 nan 0.000 0.435 110 L N 4.660 125.884 121.223 0.003 0.000 2.068 110 L HA 0.228 4.568 4.340 0.000 0.000 0.204 110 L C 0.703 177.554 176.870 -0.033 0.000 1.076 110 L CA 1.157 55.994 54.840 -0.006 0.000 0.753 110 L CB -0.171 41.895 42.059 0.012 0.000 0.910 110 L HN 0.702 nan 8.230 nan 0.000 0.439 111 R N -1.442 119.032 120.500 -0.043 0.000 2.604 111 R HA 0.482 4.822 4.340 0.000 0.000 0.261 111 R C -1.227 174.964 176.300 -0.180 0.000 1.080 111 R CA -0.059 55.947 56.100 -0.157 0.000 0.917 111 R CB 1.467 31.619 30.300 -0.247 0.000 1.252 111 R HN 0.192 nan 8.270 nan 0.000 0.456 112 G N 2.057 110.709 108.800 -0.247 0.000 2.416 112 G HA2 0.606 4.566 3.960 0.000 0.000 0.329 112 G HA3 0.606 4.566 3.960 0.000 0.000 0.329 112 G C -1.658 173.121 174.900 -0.201 0.000 1.173 112 G CA -0.156 44.882 45.100 -0.104 0.000 0.929 112 G HN 0.336 nan 8.290 nan 0.000 0.475 113 Y N 0.190 120.607 120.300 0.195 0.000 2.499 113 Y HA 0.691 5.242 4.550 0.000 0.000 0.347 113 Y C -0.588 175.545 175.900 0.388 0.000 0.987 113 Y CA -1.070 57.162 58.100 0.219 0.000 1.044 113 Y CB 2.728 41.256 38.460 0.112 0.000 1.245 113 Y HN 0.568 nan 8.280 nan 0.000 0.461 114 W N 5.939 127.446 121.300 0.344 0.000 1.987 114 W HA 0.176 4.836 4.660 0.000 0.000 0.291 114 W C -2.007 174.817 176.519 0.508 0.000 1.044 114 W CA -0.553 57.030 57.345 0.398 0.000 0.924 114 W CB 0.917 30.642 29.460 0.443 0.000 0.806 114 W HN 0.759 nan 8.180 nan 0.000 0.249 115 Q N 2.253 122.325 119.800 0.453 0.000 2.484 115 Q HA 0.816 5.156 4.340 0.000 0.000 0.285 115 Q C -1.694 174.480 176.000 0.290 0.000 1.097 115 Q CA -0.749 55.368 55.803 0.523 0.000 0.802 115 Q CB 2.986 31.980 28.738 0.426 0.000 1.444 115 Q HN 0.053 nan 8.270 nan 0.000 0.429 116 F N -0.588 119.671 119.950 0.514 0.000 2.613 116 F HA 0.850 5.377 4.527 -0.000 0.000 0.314 116 F C -0.649 175.396 175.800 0.408 0.000 1.075 116 F CA -0.773 57.504 58.000 0.460 0.000 0.945 116 F CB 2.481 41.735 39.000 0.424 0.000 1.310 116 F HN 0.849 nan 8.300 nan 0.000 0.467 117 A N 0.999 124.146 122.820 0.545 0.000 2.498 117 A HA 0.742 5.063 4.320 0.000 0.000 0.298 117 A C -2.488 175.317 177.584 0.369 0.000 1.075 117 A CA -0.676 51.609 52.037 0.414 0.000 0.714 117 A CB 1.477 20.646 19.000 0.282 0.000 1.299 117 A HN 0.751 nan 8.150 nan 0.000 0.407 118 Y N 1.223 121.617 120.300 0.157 0.000 2.331 118 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 118 Y C -0.278 175.643 175.900 0.034 0.000 0.960 118 Y CA -0.661 57.456 58.100 0.029 0.000 1.130 118 Y CB 1.174 39.543 38.460 -0.151 0.000 1.164 118 Y HN 0.866 nan 8.280 nan 0.000 0.458 119 D N 4.597 124.641 120.400 -0.593 0.000 2.772 119 D HA -0.181 4.459 4.640 0.000 0.000 0.233 119 D C 1.184 177.397 176.300 -0.144 0.000 1.143 119 D CA 1.942 55.693 54.000 -0.414 0.000 0.700 119 D CB -1.205 39.278 40.800 -0.527 0.000 1.076 119 D HN 1.315 nan 8.370 nan 0.000 0.430 120 G N -1.930 106.846 108.800 -0.041 0.000 2.212 120 G HA2 -0.377 3.583 3.960 0.000 0.000 0.266 120 G HA3 -0.377 3.583 3.960 0.000 0.000 0.266 120 G C 0.586 175.525 174.900 0.065 0.000 0.978 120 G CA 0.552 45.666 45.100 0.024 0.000 0.632 120 G HN 0.659 nan 8.290 nan 0.000 0.537 121 C N 0.985 120.335 119.300 0.084 0.000 2.391 121 C HA 0.623 5.083 4.460 0.000 0.000 0.339 121 C C 0.451 175.569 174.990 0.213 0.000 1.205 121 C CA -1.205 57.890 59.018 0.128 0.000 1.937 121 C CB 1.108 28.915 27.740 0.112 0.000 2.341 121 C HN 0.479 nan 8.230 nan 0.000 0.516 122 D N 0.010 120.536 120.400 0.211 0.000 2.515 122 D HA 0.055 4.696 4.640 0.000 0.000 0.232 122 D C -0.056 176.453 176.300 0.349 0.000 1.157 122 D CA 0.669 54.829 54.000 0.267 0.000 0.871 122 D CB 0.362 41.287 40.800 0.209 0.000 1.200 122 D HN 0.711 nan 8.370 nan 0.000 0.466 123 Y N 1.301 121.751 120.300 0.249 0.000 2.921 123 Y HA 0.437 4.987 4.550 0.000 0.000 0.246 123 Y C -0.352 175.657 175.900 0.181 0.000 1.030 123 Y CA -0.159 58.076 58.100 0.225 0.000 1.338 123 Y CB 0.760 39.376 38.460 0.259 0.000 1.493 123 Y HN 0.412 nan 8.280 nan 0.000 0.452 124 I N 0.958 121.717 120.570 0.314 0.000 2.731 124 I HA 0.620 4.790 4.170 0.000 0.000 0.289 124 I C -1.995 174.485 176.117 0.605 0.000 1.399 124 I CA -0.691 60.761 61.300 0.253 0.000 1.048 124 I CB 1.714 39.672 38.000 -0.070 0.000 1.345 124 I HN 0.159 nan 8.210 nan 0.000 0.425 125 A N 6.468 129.652 122.820 0.607 0.000 2.393 125 A HA 0.708 5.028 4.320 0.000 0.000 0.306 125 A C -1.629 176.347 177.584 0.654 0.000 1.050 125 A CA -0.556 51.875 52.037 0.657 0.000 0.724 125 A CB 1.685 20.940 19.000 0.425 0.000 1.248 125 A HN 0.676 nan 8.150 nan 0.000 0.424 126 L N 2.900 124.456 121.223 0.555 0.000 2.433 126 L HA 0.190 4.530 4.340 0.000 0.000 0.284 126 L C 0.445 177.321 176.870 0.011 0.000 1.120 126 L CA 0.232 55.074 54.840 0.002 0.000 0.879 126 L CB -0.892 41.099 42.059 -0.114 0.000 1.232 126 L HN 0.795 nan 8.230 nan 0.000 0.454 127 N N 3.045 121.723 118.700 -0.037 0.000 2.206 127 N HA -0.161 4.580 4.740 0.000 0.000 0.226 127 N C 0.864 176.336 175.510 -0.064 0.000 1.272 127 N CA 0.618 53.657 53.050 -0.018 0.000 0.863 127 N CB 0.322 38.787 38.487 -0.038 0.000 1.092 127 N HN 0.697 nan 8.380 nan 0.000 0.440 128 E N 0.537 120.704 120.200 -0.055 0.000 2.265 128 E HA -0.255 4.095 4.350 0.000 0.000 0.196 128 E C 0.890 177.434 176.600 -0.094 0.000 0.996 128 E CA 1.213 57.557 56.400 -0.093 0.000 0.832 128 E CB 0.036 29.689 29.700 -0.078 0.000 0.756 128 E HN 0.626 nan 8.360 nan 0.000 0.491 129 D N 0.192 120.541 120.400 -0.086 0.000 2.264 129 D HA -0.204 4.437 4.640 0.000 0.000 0.208 129 D C 0.839 177.069 176.300 -0.117 0.000 0.966 129 D CA 0.525 54.472 54.000 -0.089 0.000 0.864 129 D CB -0.301 40.454 40.800 -0.075 0.000 0.933 129 D HN 0.292 nan 8.370 nan 0.000 0.499 130 L N -1.078 120.052 121.223 -0.155 0.000 3.548 130 L HA -0.251 4.089 4.340 0.000 0.000 0.443 130 L C 0.891 177.621 176.870 -0.233 0.000 1.286 130 L CA 0.454 55.173 54.840 -0.201 0.000 0.863 130 L CB -1.519 40.454 42.059 -0.143 0.000 1.734 130 L HN 0.270 nan 8.230 nan 0.000 0.873 131 K N -1.590 118.644 120.400 -0.277 0.000 2.826 131 K HA 0.170 4.490 4.320 0.000 0.000 0.187 131 K C 0.466 176.882 176.600 -0.306 0.000 1.662 131 K CA 0.637 56.778 56.287 -0.243 0.000 1.307 131 K CB 1.143 33.560 32.500 -0.139 0.000 1.792 131 K HN 0.260 nan 8.250 nan 0.000 0.618 132 T N 0.307 114.676 114.554 -0.309 0.000 2.932 132 T HA 0.431 4.781 4.350 0.000 0.000 0.289 132 T C -0.824 173.673 174.700 -0.339 0.000 1.039 132 T CA -0.599 61.357 62.100 -0.241 0.000 1.024 132 T CB 1.334 70.161 68.868 -0.067 0.000 1.090 132 T HN 0.055 nan 8.240 nan 0.000 0.496 133 W N 0.405 121.758 121.300 0.089 0.000 2.365 133 W HA 0.634 5.294 4.660 0.000 0.000 0.410 133 W C 0.185 176.754 176.519 0.083 0.000 1.634 133 W CA -0.483 56.935 57.345 0.122 0.000 1.761 133 W CB 0.787 30.332 29.460 0.142 0.000 1.485 133 W HN 0.371 nan 8.180 nan 0.000 0.706 134 T N 0.955 115.733 114.554 0.374 0.000 3.293 134 T HA 0.593 4.943 4.350 0.000 0.000 0.320 134 T C -1.006 173.792 174.700 0.163 0.000 0.995 134 T CA -0.519 61.705 62.100 0.207 0.000 1.041 134 T CB 0.649 69.619 68.868 0.169 0.000 1.058 134 T HN 0.545 nan 8.240 nan 0.000 0.453 135 A N 2.122 124.980 122.820 0.062 0.000 2.387 135 A HA 1.002 5.322 4.320 0.000 0.000 0.303 135 A C -0.324 177.250 177.584 -0.017 0.000 1.145 135 A CA -0.788 51.228 52.037 -0.035 0.000 0.801 135 A CB 1.460 20.352 19.000 -0.181 0.000 1.342 135 A HN 1.130 nan 8.150 nan 0.000 0.440 136 A N 1.388 124.192 122.820 -0.027 0.000 3.410 136 A HA 0.628 4.948 4.320 0.000 0.000 0.276 136 A C -0.750 176.850 177.584 0.026 0.000 0.995 136 A CA 0.246 52.292 52.037 0.015 0.000 0.934 136 A CB -0.116 18.918 19.000 0.057 0.000 1.191 136 A HN 1.079 nan 8.150 nan 0.000 0.511 137 D N -0.994 119.397 120.400 -0.015 0.000 3.805 137 D HA 0.212 4.852 4.640 0.000 0.000 0.358 137 D C -0.015 176.241 176.300 -0.074 0.000 1.539 137 D CA 0.032 54.034 54.000 0.003 0.000 0.948 137 D CB -0.061 40.798 40.800 0.098 0.000 1.486 137 D HN 0.094 nan 8.370 nan 0.000 0.594 138 M N -0.782 118.748 119.600 -0.116 0.000 2.410 138 M HA 0.690 5.170 4.480 0.000 0.000 0.376 138 M C 0.630 176.747 176.300 -0.305 0.000 1.051 138 M CA -0.189 55.005 55.300 -0.177 0.000 0.949 138 M CB 1.720 34.239 32.600 -0.134 0.000 1.577 138 M HN 0.375 nan 8.290 nan 0.000 0.560 139 A N 0.640 123.241 122.820 -0.366 0.000 2.085 139 A HA 0.635 4.955 4.320 0.000 0.000 0.208 139 A C 2.058 179.247 177.584 -0.659 0.000 1.191 139 A CA 0.874 52.534 52.037 -0.628 0.000 0.799 139 A CB -0.061 18.503 19.000 -0.727 0.000 0.877 139 A HN 0.442 nan 8.150 nan 0.000 0.473 140 A N -0.607 121.886 122.820 -0.546 0.000 2.275 140 A HA 0.123 4.443 4.320 0.000 0.000 0.212 140 A C 1.781 179.032 177.584 -0.555 0.000 1.201 140 A CA 0.474 52.032 52.037 -0.798 0.000 0.843 140 A CB -0.194 18.066 19.000 -1.233 0.000 0.873 140 A HN 0.515 nan 8.150 nan 0.000 0.492 141 Q N -0.365 119.191 119.800 -0.408 0.000 2.269 141 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 141 Q C 1.665 177.473 176.000 -0.319 0.000 0.946 141 Q CA 0.776 56.405 55.803 -0.289 0.000 0.877 141 Q CB -0.126 28.491 28.738 -0.202 0.000 0.963 141 Q HN 0.724 nan 8.270 nan 0.000 0.472 142 I N 0.866 121.182 120.570 -0.423 0.000 2.226 142 I HA -0.235 3.935 4.170 0.000 0.000 0.245 142 I C 2.061 177.936 176.117 -0.402 0.000 1.100 142 I CA 1.275 62.315 61.300 -0.433 0.000 1.374 142 I CB -0.287 37.290 38.000 -0.705 0.000 1.057 142 I HN 0.139 nan 8.210 nan 0.000 0.413 143 T N 0.138 114.388 114.554 -0.507 0.000 2.812 143 T HA -0.156 4.194 4.350 0.000 0.000 0.264 143 T C 1.997 176.241 174.700 -0.760 0.000 1.042 143 T CA 1.016 62.707 62.100 -0.682 0.000 1.140 143 T CB -0.237 68.152 68.868 -0.798 0.000 0.870 143 T HN 0.294 nan 8.240 nan 0.000 0.445 144 R N 1.014 121.181 120.500 -0.554 0.000 2.070 144 R HA -0.046 4.294 4.340 0.000 0.000 0.233 144 R C 2.587 178.775 176.300 -0.187 0.000 1.137 144 R CA 1.317 57.196 56.100 -0.369 0.000 0.945 144 R CB -0.104 30.100 30.300 -0.160 0.000 0.845 144 R HN 0.262 nan 8.270 nan 0.000 0.430 145 R N 0.564 120.964 120.500 -0.166 0.000 2.103 145 R HA -0.207 4.133 4.340 0.000 0.000 0.234 145 R C 2.441 178.706 176.300 -0.059 0.000 1.132 145 R CA 2.307 58.355 56.100 -0.086 0.000 0.925 145 R CB -0.338 29.899 30.300 -0.105 0.000 0.842 145 R HN 0.151 nan 8.270 nan 0.000 0.430 146 K N -0.217 120.114 120.400 -0.114 0.000 2.015 146 K HA -0.232 4.089 4.320 0.000 0.000 0.220 146 K C 1.873 178.531 176.600 0.097 0.000 1.055 146 K CA 2.207 58.468 56.287 -0.044 0.000 0.951 146 K CB -0.241 32.189 32.500 -0.117 0.000 0.725 146 K HN 0.199 nan 8.250 nan 0.000 0.449 147 W N 1.421 122.617 121.300 -0.172 0.000 2.388 147 W HA -0.060 4.601 4.660 0.000 0.000 0.294 147 W C 2.152 178.681 176.519 0.015 0.000 1.212 147 W CA 0.963 58.215 57.345 -0.154 0.000 1.271 147 W CB -0.882 28.321 29.460 -0.427 0.000 1.126 147 W HN 0.417 nan 8.180 nan 0.000 0.535 148 E N 0.310 120.673 120.200 0.271 0.000 2.077 148 E HA -0.263 4.088 4.350 0.000 0.000 0.193 148 E C 1.997 178.701 176.600 0.174 0.000 0.989 148 E CA 1.493 58.069 56.400 0.293 0.000 0.800 148 E CB -0.195 29.651 29.700 0.243 0.000 0.746 148 E HN 0.318 nan 8.360 nan 0.000 0.452 149 Q N -0.399 119.471 119.800 0.117 0.000 2.096 149 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 149 Q C 1.997 178.042 176.000 0.075 0.000 0.982 149 Q CA 1.563 57.411 55.803 0.076 0.000 0.850 149 Q CB -0.105 28.663 28.738 0.049 0.000 0.901 149 Q HN 0.341 nan 8.270 nan 0.000 0.422 150 A N -0.544 122.332 122.820 0.094 0.000 2.119 150 A HA 0.161 4.481 4.320 0.000 0.000 0.216 150 A C 1.416 179.031 177.584 0.052 0.000 1.152 150 A CA 0.997 53.073 52.037 0.065 0.000 0.708 150 A CB -0.355 18.684 19.000 0.065 0.000 0.805 150 A HN 0.518 nan 8.150 nan 0.000 0.460 151 G N -1.854 106.996 108.800 0.084 0.000 2.171 151 G HA2 0.013 3.973 3.960 0.000 0.000 0.238 151 G HA3 0.013 3.973 3.960 0.000 0.000 0.238 151 G C 0.977 175.898 174.900 0.035 0.000 1.039 151 G CA 0.909 46.044 45.100 0.058 0.000 0.759 151 G HN 1.298 nan 8.290 nan 0.000 0.501 152 A N 0.202 123.066 122.820 0.073 0.000 1.865 152 A HA 0.271 4.591 4.320 0.000 0.000 0.217 152 A C 2.925 180.490 177.584 -0.030 0.000 1.191 152 A CA 2.935 54.964 52.037 -0.014 0.000 0.623 152 A CB -1.006 17.948 19.000 -0.077 0.000 0.826 152 A HN 1.994 nan 8.150 nan 0.000 0.444 153 A N -0.434 122.417 122.820 0.051 0.000 1.927 153 A HA -0.287 4.033 4.320 0.000 0.000 0.220 153 A C 1.905 179.374 177.584 -0.192 0.000 1.185 153 A CA 2.095 54.014 52.037 -0.197 0.000 0.639 153 A CB -0.703 18.120 19.000 -0.295 0.000 0.820 153 A HN 0.684 nan 8.150 nan 0.000 0.451 154 E N -1.073 119.061 120.200 -0.110 0.000 2.021 154 E HA -0.259 4.091 4.350 0.000 0.000 0.200 154 E C 2.403 178.946 176.600 -0.095 0.000 1.015 154 E CA 1.400 57.746 56.400 -0.088 0.000 0.824 154 E CB -0.243 29.426 29.700 -0.050 0.000 0.762 154 E HN 0.550 nan 8.360 nan 0.000 0.454 155 R N 1.042 121.486 120.500 -0.094 0.000 2.091 155 R HA -0.201 4.139 4.340 0.000 0.000 0.238 155 R C 1.391 177.621 176.300 -0.117 0.000 1.136 155 R CA 2.038 58.093 56.100 -0.075 0.000 0.959 155 R CB -0.366 29.894 30.300 -0.066 0.000 0.856 155 R HN 0.168 nan 8.270 nan 0.000 0.437 156 D N 0.645 120.854 120.400 -0.317 0.000 2.084 156 D HA -0.191 4.449 4.640 0.000 0.000 0.194 156 D C 2.025 178.175 176.300 -0.250 0.000 0.990 156 D CA 1.918 55.535 54.000 -0.639 0.000 0.826 156 D CB -0.330 39.726 40.800 -1.240 0.000 0.971 156 D HN 0.448 nan 8.370 nan 0.000 0.453 157 R N 1.003 121.375 120.500 -0.213 0.000 2.237 157 R HA 0.104 4.444 4.340 0.000 0.000 0.219 157 R C 1.850 178.129 176.300 -0.035 0.000 1.080 157 R CA 1.445 57.480 56.100 -0.108 0.000 0.995 157 R CB -0.363 29.856 30.300 -0.135 0.000 0.875 157 R HN 0.076 nan 8.270 nan 0.000 0.462 158 A N 0.221 123.035 122.820 -0.010 0.000 1.970 158 A HA -0.075 4.245 4.320 0.000 0.000 0.216 158 A C 1.958 179.594 177.584 0.086 0.000 1.170 158 A CA 0.822 52.876 52.037 0.028 0.000 0.645 158 A CB -0.685 18.334 19.000 0.031 0.000 0.816 158 A HN 0.567 nan 8.150 nan 0.000 0.447 159 Y N 0.615 120.943 120.300 0.047 0.000 2.220 159 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 159 Y C 1.808 177.800 175.900 0.153 0.000 1.129 159 Y CA 1.622 59.797 58.100 0.125 0.000 1.161 159 Y CB -0.283 38.303 38.460 0.211 0.000 0.997 159 Y HN 0.177 nan 8.280 nan 0.000 0.522 160 L N 0.169 121.410 121.223 0.030 0.000 2.083 160 L HA -0.185 4.155 4.340 0.000 0.000 0.209 160 L C 2.169 178.990 176.870 -0.082 0.000 1.083 160 L CA 1.867 56.687 54.840 -0.034 0.000 0.752 160 L CB -0.466 41.669 42.059 0.127 0.000 0.899 160 L HN 0.294 nan 8.230 nan 0.000 0.433 161 E N -0.538 119.632 120.200 -0.050 0.000 2.250 161 E HA -0.016 4.335 4.350 0.000 0.000 0.192 161 E C 1.901 178.474 176.600 -0.046 0.000 0.986 161 E CA 0.616 56.991 56.400 -0.042 0.000 0.849 161 E CB 0.072 29.753 29.700 -0.030 0.000 0.797 161 E HN 0.519 nan 8.360 nan 0.000 0.482 162 G N 1.005 109.776 108.800 -0.048 0.000 2.548 162 G HA2 -0.120 3.840 3.960 0.000 0.000 0.221 162 G HA3 -0.120 3.840 3.960 0.000 0.000 0.221 162 G C 1.200 176.088 174.900 -0.020 0.000 1.796 162 G CA -0.095 44.993 45.100 -0.021 0.000 0.889 162 G HN 0.043 nan 8.290 nan 0.000 0.599 163 E N -0.594 119.619 120.200 0.022 0.000 2.097 163 E HA -0.202 4.148 4.350 0.000 0.000 0.196 163 E C 2.508 179.178 176.600 0.116 0.000 1.000 163 E CA 1.233 57.731 56.400 0.163 0.000 0.804 163 E CB -0.253 29.614 29.700 0.279 0.000 0.740 163 E HN 0.348 nan 8.360 nan 0.000 0.454 164 c N -0.154 118.278 118.600 -0.280 0.000 2.413 164 c HA -0.155 4.415 4.570 0.000 0.000 0.277 164 c C 2.669 176.772 174.090 0.022 0.000 1.228 164 c CA 1.069 57.282 56.329 -0.194 0.000 1.731 164 c CB -0.950 41.281 42.510 -0.466 0.000 2.042 164 c HN 0.291 nan 8.230 nan 0.000 0.468 165 V N 1.560 121.458 119.914 -0.027 0.000 2.255 165 V HA -0.259 3.861 4.120 0.000 0.000 0.247 165 V C 2.409 178.481 176.094 -0.037 0.000 1.051 165 V CA 2.719 65.012 62.300 -0.011 0.000 1.018 165 V CB -0.914 30.893 31.823 -0.027 0.000 0.641 165 V HN 0.684 nan 8.190 nan 0.000 0.445 166 E N -1.192 118.972 120.200 -0.060 0.000 2.077 166 E HA -0.265 4.085 4.350 0.000 0.000 0.193 166 E C 2.006 178.423 176.600 -0.304 0.000 0.989 166 E CA 1.741 58.034 56.400 -0.179 0.000 0.800 166 E CB -0.399 29.164 29.700 -0.229 0.000 0.746 166 E HN 0.712 nan 8.360 nan 0.000 0.452 167 W N 1.058 122.231 121.300 -0.211 0.000 2.388 167 W HA -0.068 4.592 4.660 0.000 0.000 0.294 167 W C 2.217 178.318 176.519 -0.696 0.000 1.212 167 W CA 0.420 57.482 57.345 -0.473 0.000 1.271 167 W CB -0.387 28.889 29.460 -0.306 0.000 1.126 167 W HN 0.107 nan 8.180 nan 0.000 0.535 168 L N 1.252 122.426 121.223 -0.083 0.000 2.017 168 L HA -0.140 4.200 4.340 0.000 0.000 0.208 168 L C 2.592 179.406 176.870 -0.094 0.000 1.073 168 L CA 2.054 56.898 54.840 0.006 0.000 0.745 168 L CB -1.117 41.004 42.059 0.105 0.000 0.894 168 L HN 0.007 nan 8.230 nan 0.000 0.432 169 R N -0.367 120.062 120.500 -0.119 0.000 2.103 169 R HA -0.254 4.086 4.340 0.000 0.000 0.242 169 R C 2.580 178.774 176.300 -0.178 0.000 1.142 169 R CA 2.115 58.133 56.100 -0.136 0.000 0.960 169 R CB -0.413 29.808 30.300 -0.132 0.000 0.858 169 R HN 0.483 nan 8.270 nan 0.000 0.439 170 R N -0.702 119.639 120.500 -0.264 0.000 2.062 170 R HA -0.151 4.189 4.340 0.000 0.000 0.229 170 R C 2.014 178.262 176.300 -0.087 0.000 1.128 170 R CA 1.550 57.506 56.100 -0.240 0.000 0.960 170 R CB -0.378 29.675 30.300 -0.412 0.000 0.855 170 R HN 0.249 nan 8.270 nan 0.000 0.432 171 Y N 1.305 121.588 120.300 -0.029 0.000 2.128 171 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 171 Y C 2.299 177.976 175.900 -0.371 0.000 1.154 171 Y CA 0.869 58.900 58.100 -0.116 0.000 1.149 171 Y CB -0.901 37.509 38.460 -0.083 0.000 0.976 171 Y HN 0.039 nan 8.280 nan 0.000 0.505 172 L N 0.339 121.457 121.223 -0.176 0.000 2.013 172 L HA -0.276 4.064 4.340 0.000 0.000 0.212 172 L C 2.572 179.278 176.870 -0.273 0.000 1.073 172 L CA 2.165 56.820 54.840 -0.310 0.000 0.753 172 L CB -0.616 41.254 42.059 -0.315 0.000 0.890 172 L HN 0.220 nan 8.230 nan 0.000 0.432 173 K N -0.059 120.230 120.400 -0.184 0.000 2.283 173 K HA -0.137 4.183 4.320 0.000 0.000 0.202 173 K C 1.275 177.804 176.600 -0.119 0.000 1.048 173 K CA 1.289 57.493 56.287 -0.139 0.000 0.948 173 K CB 0.004 32.439 32.500 -0.107 0.000 0.742 173 K HN 0.386 nan 8.250 nan 0.000 0.458 174 N N 0.034 118.668 118.700 -0.110 0.000 2.299 174 N HA 0.013 4.753 4.740 0.000 0.000 0.187 174 N C 0.896 176.337 175.510 -0.115 0.000 1.099 174 N CA 0.726 53.752 53.050 -0.040 0.000 0.867 174 N CB 1.079 39.627 38.487 0.102 0.000 0.974 174 N HN 0.320 nan 8.380 nan 0.000 0.477 175 G N 0.933 109.493 108.800 -0.399 0.000 3.993 175 G HA2 -0.056 3.904 3.960 0.000 0.000 0.294 175 G HA3 -0.056 3.904 3.960 0.000 0.000 0.294 175 G C 0.990 175.602 174.900 -0.479 0.000 1.043 175 G CA -0.376 44.286 45.100 -0.730 0.000 0.839 175 G HN 0.251 nan 8.290 nan 0.000 0.516 176 N N 0.863 119.399 118.700 -0.273 0.000 2.443 176 N HA -0.080 4.660 4.740 0.000 0.000 0.184 176 N C 1.750 177.187 175.510 -0.121 0.000 1.037 176 N CA 1.064 54.004 53.050 -0.182 0.000 0.896 176 N CB 0.039 38.451 38.487 -0.124 0.000 0.959 176 N HN 0.169 nan 8.380 nan 0.000 0.442 177 A N -0.315 122.445 122.820 -0.100 0.000 2.251 177 A HA 0.173 4.493 4.320 0.000 0.000 0.209 177 A C 1.377 178.927 177.584 -0.056 0.000 1.187 177 A CA 0.656 52.661 52.037 -0.053 0.000 0.823 177 A CB -0.034 18.954 19.000 -0.020 0.000 0.846 177 A HN 0.544 nan 8.150 nan 0.000 0.486 178 T N -1.972 112.523 114.554 -0.099 0.000 3.467 178 T HA 0.163 4.513 4.350 0.000 0.000 0.258 178 T C 1.660 176.273 174.700 -0.144 0.000 0.999 178 T CA 0.342 62.379 62.100 -0.104 0.000 1.148 178 T CB -0.489 68.370 68.868 -0.016 0.000 1.186 178 T HN 0.118 nan 8.240 nan 0.000 0.401 179 L N 0.596 121.707 121.223 -0.186 0.000 2.012 179 L HA 0.053 4.393 4.340 0.000 0.000 0.210 179 L C 0.274 177.141 176.870 -0.006 0.000 1.073 179 L CA 1.159 55.928 54.840 -0.118 0.000 0.748 179 L CB -0.665 41.188 42.059 -0.344 0.000 0.891 179 L HN 0.177 nan 8.230 nan 0.000 0.431 180 L N 1.093 122.271 121.223 -0.075 0.000 2.282 180 L HA 0.350 4.690 4.340 0.000 0.000 0.287 180 L C 0.063 176.938 176.870 0.009 0.000 1.075 180 L CA 0.342 55.179 54.840 -0.005 0.000 0.839 180 L CB 0.373 42.408 42.059 -0.040 0.000 1.219 180 L HN 0.204 nan 8.230 nan 0.000 0.434 181 R N 0.882 121.426 120.500 0.073 0.000 2.858 181 R HA 0.545 4.885 4.340 0.000 0.000 0.252 181 R C -1.786 174.644 176.300 0.216 0.000 1.063 181 R CA -0.648 55.504 56.100 0.087 0.000 0.955 181 R CB 1.134 31.436 30.300 0.003 0.000 1.259 181 R HN 0.218 nan 8.270 nan 0.000 0.477 182 T N 2.013 116.692 114.554 0.209 0.000 2.930 182 T HA 0.315 4.665 4.350 0.000 0.000 0.313 182 T C -1.431 173.437 174.700 0.279 0.000 1.019 182 T CA -0.849 61.423 62.100 0.287 0.000 1.004 182 T CB 1.192 70.178 68.868 0.197 0.000 0.987 182 T HN 0.452 nan 8.240 nan 0.000 0.456 183 D N 4.866 125.486 120.400 0.368 0.000 2.280 183 D HA 0.362 5.002 4.640 0.000 0.000 0.236 183 D C -2.366 174.089 176.300 0.257 0.000 1.082 183 D CA -1.890 52.270 54.000 0.268 0.000 0.834 183 D CB 1.849 42.787 40.800 0.230 0.000 1.100 183 D HN 0.194 nan 8.370 nan 0.000 0.486 184 P HA 0.215 nan 4.420 nan 0.000 0.274 184 P C -2.573 174.734 177.300 0.012 0.000 1.231 184 P CA -1.473 61.669 63.100 0.070 0.000 0.790 184 P CB -0.138 31.618 31.700 0.092 0.000 0.951 185 P HA 0.119 nan 4.420 nan 0.000 0.275 185 P C -0.583 176.778 177.300 0.101 0.000 1.227 185 P CA -0.155 62.988 63.100 0.071 0.000 0.781 185 P CB 0.515 32.129 31.700 -0.144 0.000 0.906 186 K N 1.557 122.056 120.400 0.166 0.000 2.201 186 K HA 0.728 5.048 4.320 0.000 0.000 0.278 186 K C -0.276 176.448 176.600 0.207 0.000 1.027 186 K CA -0.782 55.591 56.287 0.143 0.000 0.909 186 K CB 1.194 33.767 32.500 0.121 0.000 1.062 186 K HN 0.418 nan 8.250 nan 0.000 0.465 187 A N 3.096 126.028 122.820 0.188 0.000 2.380 187 A HA 0.664 4.984 4.320 0.000 0.000 0.315 187 A C -1.015 176.763 177.584 0.323 0.000 1.101 187 A CA -0.683 51.497 52.037 0.238 0.000 0.771 187 A CB 1.041 20.110 19.000 0.116 0.000 1.287 187 A HN 1.049 nan 8.150 nan 0.000 0.436 188 H N -1.297 117.908 119.070 0.224 0.000 3.024 188 H HA 0.582 5.138 4.556 0.000 0.000 0.324 188 H C -2.396 173.151 175.328 0.365 0.000 1.347 188 H CA -0.696 55.491 56.048 0.232 0.000 1.182 188 H CB 0.496 30.356 29.762 0.163 0.000 1.889 188 H HN 0.521 nan 8.280 nan 0.000 0.528 189 V N 2.276 122.393 119.914 0.339 0.000 2.513 189 V HA 0.444 4.564 4.120 0.000 0.000 0.299 189 V C 0.545 176.901 176.094 0.437 0.000 1.035 189 V CA -0.142 62.385 62.300 0.379 0.000 0.889 189 V CB 1.651 33.763 31.823 0.482 0.000 0.988 189 V HN 1.018 nan 8.190 nan 0.000 0.440 190 T N 0.305 115.038 114.554 0.299 0.000 2.945 190 T HA 0.567 4.917 4.350 0.000 0.000 0.286 190 T C -0.579 173.916 174.700 -0.342 0.000 1.025 190 T CA -0.613 61.547 62.100 0.100 0.000 1.039 190 T CB 1.590 70.596 68.868 0.230 0.000 1.068 190 T HN 0.876 nan 8.240 nan 0.000 0.497 191 H N 0.920 119.403 119.070 -0.977 0.000 2.539 191 H HA 0.341 4.898 4.556 0.001 0.000 0.332 191 H C -1.399 173.278 175.328 -1.084 0.000 1.031 191 H CA -0.782 54.568 56.048 -1.164 0.000 1.206 191 H CB 0.816 29.463 29.762 -1.858 0.000 1.446 191 H HN 0.751 nan 8.280 nan 0.000 0.496 192 H N 5.402 124.080 119.070 -0.653 0.000 2.736 192 H HA 0.192 4.748 4.556 0.001 0.000 0.271 192 H C -0.139 174.935 175.328 -0.424 0.000 1.184 192 H CA -0.854 54.864 56.048 -0.549 0.000 1.378 192 H CB 0.591 30.144 29.762 -0.348 0.000 1.428 192 H HN 0.513 nan 8.280 nan 0.000 0.500 193 R N 2.132 122.402 120.500 -0.383 0.000 2.507 193 R HA 0.046 4.386 4.340 0.000 0.000 0.341 193 R C 0.627 176.861 176.300 -0.111 0.000 0.960 193 R CA 0.107 56.098 56.100 -0.181 0.000 1.032 193 R CB -0.161 30.074 30.300 -0.110 0.000 0.933 193 R HN 0.375 nan 8.270 nan 0.000 0.418 194 R N 4.479 124.921 120.500 -0.096 0.000 2.582 194 R HA 0.083 4.423 4.340 0.000 0.000 0.271 194 R C -1.413 174.855 176.300 -0.055 0.000 1.078 194 R CA -1.701 54.353 56.100 -0.076 0.000 1.127 194 R CB 0.335 30.586 30.300 -0.081 0.000 1.038 194 R HN 0.375 nan 8.270 nan 0.000 0.500 195 P HA -0.118 nan 4.420 nan 0.000 0.218 195 P C 0.153 177.436 177.300 -0.029 0.000 1.149 195 P CA 1.144 64.224 63.100 -0.033 0.000 0.817 195 P CB 0.265 31.947 31.700 -0.030 0.000 0.785 196 E N -1.256 118.924 120.200 -0.034 0.000 2.515 196 E HA 0.111 4.461 4.350 0.000 0.000 0.201 196 E C 1.450 178.034 176.600 -0.027 0.000 1.071 196 E CA 0.899 57.282 56.400 -0.030 0.000 0.880 196 E CB -0.894 28.785 29.700 -0.034 0.000 0.828 196 E HN 0.243 nan 8.360 nan 0.000 0.540 197 G N 1.002 109.785 108.800 -0.028 0.000 2.175 197 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 197 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 197 G C -0.289 174.594 174.900 -0.028 0.000 0.982 197 G CA 0.276 45.363 45.100 -0.022 0.000 0.641 197 G HN 0.404 nan 8.290 nan 0.000 0.527 198 D N -0.507 119.865 120.400 -0.046 0.000 2.467 198 D HA 0.708 5.348 4.640 0.000 0.000 0.245 198 D C 0.029 176.273 176.300 -0.093 0.000 1.038 198 D CA -0.889 53.073 54.000 -0.063 0.000 1.038 198 D CB 1.486 42.244 40.800 -0.070 0.000 1.278 198 D HN 0.489 nan 8.370 nan 0.000 0.564 199 V N -0.539 119.299 119.914 -0.127 0.000 2.628 199 V HA 0.611 4.732 4.120 0.000 0.000 0.306 199 V C -0.079 175.874 176.094 -0.236 0.000 1.045 199 V CA -0.939 61.256 62.300 -0.175 0.000 0.905 199 V CB 1.546 33.264 31.823 -0.175 0.000 0.997 199 V HN 0.778 nan 8.190 nan 0.000 0.436 200 T N 2.917 117.333 114.554 -0.230 0.000 2.770 200 T HA 0.682 5.032 4.350 0.000 0.000 0.297 200 T C -0.511 174.027 174.700 -0.270 0.000 0.997 200 T CA -0.431 61.523 62.100 -0.244 0.000 0.949 200 T CB 0.582 69.350 68.868 -0.168 0.000 0.941 200 T HN 0.403 nan 8.240 nan 0.000 0.457 201 L N 3.390 124.376 121.223 -0.395 0.000 2.275 201 L HA 0.565 4.905 4.340 0.000 0.000 0.288 201 L C 0.476 177.236 176.870 -0.184 0.000 1.046 201 L CA -0.848 53.790 54.840 -0.337 0.000 0.805 201 L CB 1.265 43.031 42.059 -0.488 0.000 1.193 201 L HN 0.561 nan 8.230 nan 0.000 0.426 202 R N 2.829 123.349 120.500 0.033 0.000 2.343 202 R HA 0.359 4.699 4.340 0.000 0.000 0.320 202 R C -1.131 175.276 176.300 0.179 0.000 0.956 202 R CA -0.316 55.787 56.100 0.005 0.000 0.836 202 R CB 1.354 31.493 30.300 -0.268 0.000 1.151 202 R HN 0.671 nan 8.270 nan 0.000 0.450 203 c N 6.821 125.600 118.600 0.298 0.000 2.265 203 c HA 0.558 5.128 4.570 0.000 0.000 0.332 203 c C -0.972 173.122 174.090 0.007 0.000 1.248 203 c CA -0.629 55.802 56.329 0.171 0.000 1.727 203 c CB -0.823 41.673 42.510 -0.023 0.000 2.348 203 c HN 0.890 nan 8.230 nan 0.000 0.519 204 W N 4.190 125.489 121.300 -0.002 0.000 2.570 204 W HA 0.630 5.290 4.660 0.000 0.000 0.337 204 W C -0.037 176.547 176.519 0.109 0.000 1.067 204 W CA -0.422 56.957 57.345 0.057 0.000 1.229 204 W CB 1.463 30.823 29.460 -0.167 0.000 1.355 204 W HN 0.883 nan 8.180 nan 0.000 0.555 205 A N 3.988 127.094 122.820 0.477 0.000 2.385 205 A HA 0.835 5.155 4.320 0.000 0.000 0.290 205 A C -1.500 176.465 177.584 0.635 0.000 1.094 205 A CA -0.568 51.717 52.037 0.412 0.000 0.729 205 A CB 0.589 19.673 19.000 0.140 0.000 1.194 205 A HN 0.673 nan 8.150 nan 0.000 0.442 206 L N 1.192 122.719 121.223 0.506 0.000 2.333 206 L HA 0.752 5.092 4.340 0.000 0.000 0.263 206 L C 1.246 178.272 176.870 0.260 0.000 1.014 206 L CA -0.234 54.818 54.840 0.352 0.000 0.820 206 L CB 2.069 44.283 42.059 0.259 0.000 1.352 206 L HN 1.299 nan 8.230 nan 0.000 0.421 207 G N 1.452 110.304 108.800 0.087 0.000 2.179 207 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 207 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 207 G C -0.275 174.707 174.900 0.136 0.000 1.010 207 G CA 0.633 45.775 45.100 0.070 0.000 0.736 207 G HN 0.540 nan 8.290 nan 0.000 0.513 208 F N -1.374 118.641 119.950 0.107 0.000 2.425 208 F HA 0.857 5.384 4.527 0.000 0.000 0.331 208 F C -0.327 175.674 175.800 0.336 0.000 1.085 208 F CA -2.617 55.415 58.000 0.053 0.000 1.028 208 F CB 1.293 40.093 39.000 -0.333 0.000 1.177 208 F HN 0.143 nan 8.300 nan 0.000 0.487 209 Y N 3.096 123.674 120.300 0.464 0.000 2.436 209 Y HA 0.507 5.057 4.550 0.000 0.000 0.327 209 Y C -2.965 173.228 175.900 0.489 0.000 1.138 209 Y CA -2.523 55.865 58.100 0.481 0.000 1.042 209 Y CB 2.331 40.985 38.460 0.323 0.000 1.302 209 Y HN 0.439 nan 8.280 nan 0.000 0.439 210 P HA 0.226 nan 4.420 nan 0.000 0.288 210 P C -0.159 177.052 177.300 -0.148 0.000 1.291 210 P CA 0.647 63.257 63.100 -0.817 0.000 0.766 210 P CB 0.691 32.045 31.700 -0.576 0.000 1.242 211 A N -1.309 121.194 122.820 -0.529 0.000 2.119 211 A HA -0.065 4.255 4.320 0.000 0.000 0.217 211 A C 0.945 178.475 177.584 -0.089 0.000 1.153 211 A CA 0.902 52.564 52.037 -0.625 0.000 0.692 211 A CB -1.057 16.983 19.000 -1.600 0.000 0.799 211 A HN 0.433 nan 8.150 nan 0.000 0.458 212 D N 0.276 120.611 120.400 -0.108 0.000 2.401 212 D HA 0.378 5.018 4.640 0.000 0.000 0.254 212 D C -0.793 175.490 176.300 -0.027 0.000 1.192 212 D CA 0.736 54.682 54.000 -0.089 0.000 0.885 212 D CB 0.424 41.129 40.800 -0.158 0.000 1.147 212 D HN 0.346 nan 8.370 nan 0.000 0.478 213 I N 1.327 121.864 120.570 -0.055 0.000 2.984 213 I HA 0.214 4.384 4.170 0.000 0.000 0.303 213 I C -1.297 174.750 176.117 -0.116 0.000 1.381 213 I CA -0.353 60.874 61.300 -0.122 0.000 0.988 213 I CB 2.426 40.165 38.000 -0.434 0.000 1.307 213 I HN 0.148 nan 8.210 nan 0.000 0.460 214 T N 6.178 120.659 114.554 -0.122 0.000 2.881 214 T HA 0.597 4.947 4.350 0.000 0.000 0.290 214 T C -0.972 173.669 174.700 -0.097 0.000 1.000 214 T CA -0.498 61.553 62.100 -0.082 0.000 0.978 214 T CB 1.550 70.391 68.868 -0.045 0.000 0.997 214 T HN 0.294 nan 8.240 nan 0.000 0.443 215 L N 3.594 124.776 121.223 -0.069 0.000 2.381 215 L HA 0.721 5.061 4.340 0.000 0.000 0.274 215 L C 0.035 176.879 176.870 -0.044 0.000 0.988 215 L CA -0.760 54.030 54.840 -0.083 0.000 0.824 215 L CB 2.047 44.066 42.059 -0.066 0.000 1.263 215 L HN 0.846 nan 8.230 nan 0.000 0.410 216 T N -2.275 112.237 114.554 -0.070 0.000 2.896 216 T HA 0.579 4.929 4.350 0.000 0.000 0.297 216 T C -1.247 173.404 174.700 -0.081 0.000 1.108 216 T CA -0.782 61.322 62.100 0.006 0.000 1.004 216 T CB 1.695 70.602 68.868 0.065 0.000 1.159 216 T HN 0.363 nan 8.240 nan 0.000 0.499 217 W N 0.418 121.776 121.300 0.095 0.000 2.627 217 W HA 0.721 5.381 4.660 0.000 0.000 0.339 217 W C 0.111 176.702 176.519 0.119 0.000 1.058 217 W CA -0.378 57.042 57.345 0.125 0.000 1.223 217 W CB 2.183 31.721 29.460 0.129 0.000 1.389 217 W HN 0.730 nan 8.180 nan 0.000 0.541 218 Q N 1.367 121.422 119.800 0.425 0.000 2.456 218 Q HA 0.671 5.011 4.340 0.000 0.000 0.283 218 Q C -1.832 174.266 176.000 0.163 0.000 1.084 218 Q CA -1.038 54.901 55.803 0.226 0.000 0.801 218 Q CB 2.446 31.241 28.738 0.095 0.000 1.434 218 Q HN 0.369 nan 8.270 nan 0.000 0.419 219 L N 3.017 124.246 121.223 0.011 0.000 2.492 219 L HA 0.459 4.799 4.340 0.000 0.000 0.258 219 L C -1.240 175.563 176.870 -0.112 0.000 1.028 219 L CA 0.094 54.826 54.840 -0.179 0.000 0.900 219 L CB 0.862 42.779 42.059 -0.237 0.000 1.191 219 L HN 0.778 nan 8.230 nan 0.000 0.459 220 N N 4.078 122.722 118.700 -0.094 0.000 2.714 220 N HA -0.157 4.583 4.740 0.000 0.000 0.253 220 N C 0.651 176.138 175.510 -0.039 0.000 1.024 220 N CA 1.554 54.569 53.050 -0.058 0.000 0.726 220 N CB -0.832 37.618 38.487 -0.063 0.000 0.908 220 N HN 1.321 nan 8.380 nan 0.000 0.542 221 G N -0.025 108.756 108.800 -0.032 0.000 2.324 221 G HA2 -0.250 3.710 3.960 0.000 0.000 0.292 221 G HA3 -0.250 3.710 3.960 0.000 0.000 0.292 221 G C -0.452 174.435 174.900 -0.021 0.000 1.079 221 G CA 0.429 45.511 45.100 -0.031 0.000 1.026 221 G HN 0.634 nan 8.290 nan 0.000 0.506 222 E N -0.337 119.859 120.200 -0.007 0.000 2.317 222 E HA 0.203 4.553 4.350 0.000 0.000 0.270 222 E C -0.027 176.600 176.600 0.044 0.000 0.899 222 E CA -0.652 55.754 56.400 0.010 0.000 0.814 222 E CB 1.010 30.712 29.700 0.004 0.000 1.296 222 E HN 0.453 nan 8.360 nan 0.000 0.404 223 E N 4.887 125.111 120.200 0.041 0.000 2.383 223 E HA 0.013 4.363 4.350 0.000 0.000 0.257 223 E C -0.636 176.016 176.600 0.088 0.000 1.079 223 E CA -0.190 56.250 56.400 0.068 0.000 0.934 223 E CB 0.178 29.904 29.700 0.044 0.000 0.978 223 E HN 0.285 nan 8.360 nan 0.000 0.462 224 L N 3.418 124.723 121.223 0.137 0.000 2.494 224 L HA 0.348 4.688 4.340 0.000 0.000 0.251 224 L C 0.618 177.562 176.870 0.123 0.000 1.119 224 L CA -0.594 54.325 54.840 0.132 0.000 1.026 224 L CB 0.860 43.023 42.059 0.173 0.000 1.370 224 L HN 0.277 nan 8.230 nan 0.000 0.426 225 T N -0.532 114.075 114.554 0.089 0.000 2.951 225 T HA -0.122 4.228 4.350 0.000 0.000 0.268 225 T C 1.640 176.372 174.700 0.053 0.000 1.073 225 T CA 1.733 63.877 62.100 0.074 0.000 1.134 225 T CB -0.104 68.797 68.868 0.055 0.000 0.884 225 T HN 0.781 nan 8.240 nan 0.000 0.479 226 Q N 2.084 121.911 119.800 0.046 0.000 1.985 226 Q HA -0.162 4.178 4.340 0.000 0.000 0.207 226 Q C 1.993 178.005 176.000 0.020 0.000 0.996 226 Q CA 1.724 57.545 55.803 0.030 0.000 0.851 226 Q CB -0.536 28.219 28.738 0.029 0.000 0.921 226 Q HN 0.424 nan 8.270 nan 0.000 0.418 227 E N 0.106 120.318 120.200 0.020 0.000 2.515 227 E HA -0.012 4.338 4.350 0.000 0.000 0.201 227 E C -0.083 176.497 176.600 -0.033 0.000 1.071 227 E CA -0.032 56.358 56.400 -0.016 0.000 0.880 227 E CB 0.123 29.815 29.700 -0.014 0.000 0.828 227 E HN 0.328 nan 8.360 nan 0.000 0.540 228 M N 1.320 120.932 119.600 0.019 0.000 2.114 228 M HA 0.191 4.671 4.480 0.000 0.000 0.332 228 M C -1.018 175.315 176.300 0.055 0.000 1.014 228 M CA -0.422 54.908 55.300 0.049 0.000 0.956 228 M CB 1.391 34.083 32.600 0.153 0.000 1.551 228 M HN -0.220 nan 8.290 nan 0.000 0.427 229 E N 5.647 125.884 120.200 0.061 0.000 2.197 229 E HA 0.514 4.864 4.350 0.000 0.000 0.281 229 E C -1.839 174.802 176.600 0.070 0.000 0.995 229 E CA -0.802 55.634 56.400 0.060 0.000 0.808 229 E CB 1.020 30.782 29.700 0.103 0.000 1.093 229 E HN 0.673 nan 8.360 nan 0.000 0.394 230 L N 2.495 123.669 121.223 -0.081 0.000 2.409 230 L HA 0.594 4.934 4.340 0.000 0.000 0.262 230 L C -0.713 175.888 176.870 -0.450 0.000 0.992 230 L CA -1.233 53.479 54.840 -0.214 0.000 0.817 230 L CB 0.782 42.792 42.059 -0.082 0.000 1.350 230 L HN 0.240 nan 8.230 nan 0.000 0.411 231 V N -1.344 118.112 119.914 -0.763 0.000 2.837 231 V HA 0.627 4.747 4.120 0.000 0.000 0.310 231 V C 0.301 176.180 176.094 -0.359 0.000 1.059 231 V CA -0.661 61.233 62.300 -0.676 0.000 1.004 231 V CB 1.383 32.604 31.823 -1.003 0.000 1.045 231 V HN 1.073 nan 8.190 nan 0.000 0.465 232 E N 1.694 121.747 120.200 -0.244 0.000 2.415 232 E HA 0.107 4.457 4.350 0.000 0.000 0.263 232 E C -0.025 176.521 176.600 -0.091 0.000 0.995 232 E CA -0.305 56.015 56.400 -0.132 0.000 0.915 232 E CB 0.487 30.128 29.700 -0.098 0.000 0.951 232 E HN 0.857 nan 8.360 nan 0.000 0.449 233 T N 5.749 120.286 114.554 -0.028 0.000 2.905 233 T HA 0.022 4.373 4.350 0.000 0.000 0.299 233 T C 0.091 174.843 174.700 0.086 0.000 1.024 233 T CA 0.301 62.439 62.100 0.063 0.000 1.151 233 T CB 0.055 68.958 68.868 0.059 0.000 0.987 233 T HN 0.520 nan 8.240 nan 0.000 0.535 234 R N 2.942 123.528 120.500 0.144 0.000 2.867 234 R HA 0.685 5.025 4.340 0.000 0.000 0.268 234 R C -3.299 173.122 176.300 0.203 0.000 1.014 234 R CA -2.487 53.703 56.100 0.151 0.000 0.946 234 R CB 1.215 31.559 30.300 0.074 0.000 1.208 234 R HN 0.269 nan 8.270 nan 0.000 0.477 235 P HA 0.201 nan 4.420 nan 0.000 0.288 235 P C -0.300 176.904 177.300 -0.160 0.000 1.267 235 P CA -0.478 62.504 63.100 -0.197 0.000 0.815 235 P CB 1.832 33.411 31.700 -0.202 0.000 0.989 236 A N 2.292 124.969 122.820 -0.237 0.000 2.169 236 A HA 0.365 4.685 4.320 0.000 0.000 0.212 236 A C 1.601 179.113 177.584 -0.121 0.000 1.153 236 A CA 1.133 53.093 52.037 -0.130 0.000 0.756 236 A CB -1.293 17.632 19.000 -0.125 0.000 0.813 236 A HN 0.719 nan 8.150 nan 0.000 0.471 237 G N 0.196 108.893 108.800 -0.173 0.000 2.175 237 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 237 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 237 G C 0.332 175.156 174.900 -0.126 0.000 0.982 237 G CA 0.798 45.819 45.100 -0.131 0.000 0.641 237 G HN 0.795 nan 8.290 nan 0.000 0.527 238 D N -0.489 119.824 120.400 -0.145 0.000 2.395 238 D HA 0.449 5.089 4.640 0.000 0.000 0.213 238 D C 1.701 177.928 176.300 -0.122 0.000 1.110 238 D CA 0.661 54.595 54.000 -0.110 0.000 0.835 238 D CB -0.177 40.572 40.800 -0.084 0.000 0.965 238 D HN 1.552 nan 8.370 nan 0.000 0.505 239 G N -0.076 108.613 108.800 -0.184 0.000 2.253 239 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 239 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 239 G C 0.505 175.305 174.900 -0.167 0.000 0.997 239 G CA 0.198 45.206 45.100 -0.153 0.000 0.640 239 G HN 0.777 nan 8.290 nan 0.000 0.496 240 T N -1.296 113.112 114.554 -0.244 0.000 2.923 240 T HA 0.820 5.170 4.350 0.000 0.000 0.281 240 T C -0.168 174.190 174.700 -0.570 0.000 0.995 240 T CA -0.634 61.355 62.100 -0.185 0.000 0.985 240 T CB 2.096 70.920 68.868 -0.074 0.000 1.114 240 T HN 0.439 nan 8.240 nan 0.000 0.548 241 F N -0.536 119.176 119.950 -0.397 0.000 2.640 241 F HA 0.626 5.153 4.527 -0.000 0.000 0.324 241 F C 0.124 175.383 175.800 -0.900 0.000 1.077 241 F CA -0.985 56.643 58.000 -0.620 0.000 0.965 241 F CB 2.420 41.018 39.000 -0.670 0.000 1.351 241 F HN 0.600 nan 8.300 nan 0.000 0.487 242 Q N 0.937 120.587 119.800 -0.249 0.000 2.421 242 Q HA 0.658 4.998 4.340 0.000 0.000 0.280 242 Q C -1.544 174.640 176.000 0.306 0.000 1.085 242 Q CA -1.307 54.547 55.803 0.084 0.000 0.807 242 Q CB 3.793 32.654 28.738 0.205 0.000 1.405 242 Q HN 0.556 nan 8.270 nan 0.000 0.419 243 K N 1.376 122.054 120.400 0.463 0.000 2.587 243 K HA 0.515 4.835 4.320 0.000 0.000 0.276 243 K C -2.001 174.735 176.600 0.226 0.000 0.956 243 K CA -0.626 55.817 56.287 0.261 0.000 0.857 243 K CB 1.880 34.550 32.500 0.283 0.000 1.431 243 K HN 0.756 nan 8.250 nan 0.000 0.420 244 W N 1.084 122.327 121.300 -0.095 0.000 3.062 244 W HA 0.853 5.513 4.660 -0.000 0.000 0.336 244 W C -1.921 174.497 176.519 -0.169 0.000 1.224 244 W CA -1.154 56.013 57.345 -0.298 0.000 1.159 244 W CB 1.429 30.352 29.460 -0.895 0.000 1.454 244 W HN 0.721 nan 8.180 nan 0.000 0.569 245 A N 1.932 125.007 122.820 0.425 0.000 2.488 245 A HA 0.696 5.016 4.320 0.000 0.000 0.298 245 A C -0.892 177.070 177.584 0.630 0.000 1.044 245 A CA -0.453 51.854 52.037 0.450 0.000 0.693 245 A CB 1.559 20.750 19.000 0.318 0.000 1.272 245 A HN 0.889 nan 8.150 nan 0.000 0.402 246 S N 0.233 116.205 115.700 0.453 0.000 2.599 246 S HA 0.873 5.343 4.470 0.000 0.000 0.294 246 S C -0.969 173.485 174.600 -0.244 0.000 1.094 246 S CA -0.782 57.475 58.200 0.096 0.000 0.931 246 S CB 1.713 64.928 63.200 0.024 0.000 1.093 246 S HN 1.940 nan 8.310 nan 0.000 0.488 247 V N 1.366 120.903 119.914 -0.628 0.000 2.808 247 V HA 0.592 4.712 4.120 0.000 0.000 0.308 247 V C -1.358 174.392 176.094 -0.572 0.000 1.099 247 V CA -0.660 61.236 62.300 -0.674 0.000 0.920 247 V CB 2.114 33.258 31.823 -1.131 0.000 1.014 247 V HN 0.939 nan 8.190 nan 0.000 0.425 248 V N 7.129 126.807 119.914 -0.394 0.000 2.364 248 V HA 0.503 4.623 4.120 0.000 0.000 0.272 248 V C 0.064 175.928 176.094 -0.383 0.000 1.036 248 V CA -0.106 61.999 62.300 -0.325 0.000 0.880 248 V CB 1.371 33.078 31.823 -0.194 0.000 0.991 248 V HN 0.858 nan 8.190 nan 0.000 0.460 249 V N 4.260 123.913 119.914 -0.436 0.000 2.715 249 V HA 0.756 4.876 4.120 0.000 0.000 0.310 249 V C -2.770 173.222 176.094 -0.170 0.000 1.054 249 V CA -2.944 59.098 62.300 -0.431 0.000 0.928 249 V CB 1.954 33.349 31.823 -0.714 0.000 1.007 249 V HN 0.640 nan 8.190 nan 0.000 0.437 250 P HA 0.240 nan 4.420 nan 0.000 0.271 250 P C -0.487 176.825 177.300 0.019 0.000 1.216 250 P CA -0.242 62.860 63.100 0.003 0.000 0.771 250 P CB 0.519 32.250 31.700 0.051 0.000 0.864 251 L N 3.606 124.833 121.223 0.007 0.000 2.534 251 L HA 0.324 4.664 4.340 0.000 0.000 0.271 251 L C 1.304 178.206 176.870 0.054 0.000 1.178 251 L CA 1.756 56.611 54.840 0.025 0.000 0.907 251 L CB -1.092 40.977 42.059 0.016 0.000 1.164 251 L HN 0.780 nan 8.230 nan 0.000 0.482 252 G N 3.445 112.294 108.800 0.081 0.000 2.218 252 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 252 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 252 G C 0.891 175.855 174.900 0.107 0.000 0.994 252 G CA 0.188 45.341 45.100 0.088 0.000 0.637 252 G HN 0.563 nan 8.290 nan 0.000 0.505 253 K N 0.401 120.883 120.400 0.137 0.000 2.414 253 K HA 0.267 4.587 4.320 0.000 0.000 0.204 253 K C 1.648 178.424 176.600 0.293 0.000 1.026 253 K CA 0.434 56.829 56.287 0.181 0.000 1.108 253 K CB 0.385 33.003 32.500 0.196 0.000 0.855 253 K HN 0.404 nan 8.250 nan 0.000 0.517 254 E N 1.259 121.620 120.200 0.268 0.000 2.049 254 E HA -0.260 4.090 4.350 0.000 0.000 0.198 254 E C 1.778 178.604 176.600 0.376 0.000 1.007 254 E CA 1.841 58.446 56.400 0.342 0.000 0.809 254 E CB -0.061 29.845 29.700 0.343 0.000 0.749 254 E HN 0.328 nan 8.360 nan 0.000 0.450 255 Q N 0.802 120.760 119.800 0.263 0.000 2.165 255 Q HA -0.287 4.054 4.340 0.000 0.000 0.215 255 Q C 1.645 177.748 176.000 0.171 0.000 1.010 255 Q CA 1.596 57.512 55.803 0.189 0.000 0.896 255 Q CB -0.680 28.125 28.738 0.113 0.000 0.956 255 Q HN 0.205 nan 8.270 nan 0.000 0.413 256 K N 0.098 120.572 120.400 0.123 0.000 2.515 256 K HA -0.025 4.295 4.320 0.000 0.000 0.196 256 K C 0.087 176.636 176.600 -0.086 0.000 1.038 256 K CA 0.579 56.853 56.287 -0.021 0.000 0.967 256 K CB -0.117 32.292 32.500 -0.151 0.000 0.780 256 K HN 0.310 nan 8.250 nan 0.000 0.483 257 Y N 1.036 121.454 120.300 0.197 0.000 2.361 257 Y HA 0.192 4.743 4.550 0.000 0.000 0.332 257 Y C 0.695 176.847 175.900 0.420 0.000 1.101 257 Y CA -0.581 57.703 58.100 0.308 0.000 1.137 257 Y CB 1.666 40.292 38.460 0.277 0.000 1.207 257 Y HN -0.120 nan 8.280 nan 0.000 0.463 258 T N -0.887 113.998 114.554 0.552 0.000 2.912 258 T HA 0.399 4.749 4.350 0.000 0.000 0.299 258 T C -1.206 173.442 174.700 -0.086 0.000 1.052 258 T CA -0.847 61.397 62.100 0.241 0.000 0.996 258 T CB 1.028 69.969 68.868 0.121 0.000 1.070 258 T HN 0.780 nan 8.240 nan 0.000 0.465 259 c N 3.756 122.055 118.600 -0.500 0.000 2.295 259 c HA 0.560 5.130 4.570 0.000 0.000 0.331 259 c C -0.002 173.922 174.090 -0.277 0.000 1.280 259 c CA -0.396 55.435 56.329 -0.830 0.000 1.746 259 c CB -0.838 40.974 42.510 -1.163 0.000 2.328 259 c HN 1.075 nan 8.230 nan 0.000 0.521 260 H N 4.272 123.162 119.070 -0.300 0.000 2.466 260 H HA 0.623 5.179 4.556 0.000 0.000 0.338 260 H C -1.295 173.941 175.328 -0.153 0.000 1.091 260 H CA -0.332 55.619 56.048 -0.161 0.000 1.207 260 H CB 1.780 31.481 29.762 -0.101 0.000 1.466 260 H HN 0.586 nan 8.280 nan 0.000 0.493 261 V N 5.732 125.421 119.914 -0.374 0.000 2.376 261 V HA 0.183 4.303 4.120 0.000 0.000 0.287 261 V C -0.459 175.438 176.094 -0.329 0.000 1.015 261 V CA -0.696 61.431 62.300 -0.289 0.000 0.834 261 V CB 1.502 33.206 31.823 -0.198 0.000 1.001 261 V HN 0.777 nan 8.190 nan 0.000 0.428 262 E N 3.339 123.393 120.200 -0.243 0.000 2.129 262 E HA 0.616 4.966 4.350 0.000 0.000 0.268 262 E C -1.133 175.419 176.600 -0.081 0.000 0.900 262 E CA -0.527 55.771 56.400 -0.170 0.000 0.755 262 E CB 1.828 31.452 29.700 -0.128 0.000 1.117 262 E HN 0.789 nan 8.360 nan 0.000 0.410 263 H N 0.961 119.931 119.070 -0.167 0.000 2.996 263 H HA 0.146 4.702 4.556 0.000 0.000 0.368 263 H C 0.309 175.589 175.328 -0.079 0.000 1.185 263 H CA -0.468 55.493 56.048 -0.145 0.000 1.160 263 H CB 1.575 31.229 29.762 -0.179 0.000 1.820 263 H HN 0.483 nan 8.280 nan 0.000 0.547 264 E N 2.141 122.044 120.200 -0.495 0.000 2.160 264 E HA -0.113 4.237 4.350 0.000 0.000 0.195 264 E C 1.514 178.080 176.600 -0.058 0.000 0.991 264 E CA 1.195 57.436 56.400 -0.264 0.000 0.810 264 E CB -0.095 29.411 29.700 -0.323 0.000 0.742 264 E HN 0.835 nan 8.360 nan 0.000 0.466 265 G N 0.177 109.058 108.800 0.136 0.000 2.744 265 G HA2 -0.008 3.952 3.960 0.000 0.000 0.211 265 G HA3 -0.008 3.952 3.960 0.000 0.000 0.211 265 G C 0.577 175.584 174.900 0.177 0.000 1.143 265 G CA -0.123 45.135 45.100 0.265 0.000 0.788 265 G HN 0.028 nan 8.290 nan 0.000 0.534 266 L N 1.377 122.683 121.223 0.137 0.000 2.275 266 L HA 0.260 4.600 4.340 0.000 0.000 0.288 266 L C -0.808 176.079 176.870 0.028 0.000 1.046 266 L CA -1.871 53.007 54.840 0.064 0.000 0.805 266 L CB 2.006 44.084 42.059 0.032 0.000 1.193 266 L HN -0.043 nan 8.230 nan 0.000 0.426 267 P HA -0.101 nan 4.420 nan 0.000 0.215 267 P C 0.104 177.407 177.300 0.005 0.000 1.157 267 P CA 1.329 64.438 63.100 0.015 0.000 0.868 267 P CB 0.558 32.268 31.700 0.018 0.000 0.788 268 E N -1.013 119.187 120.200 -0.001 0.000 2.340 268 E HA 0.377 4.727 4.350 0.000 0.000 0.273 268 E C -2.644 173.934 176.600 -0.037 0.000 0.891 268 E CA -2.480 53.916 56.400 -0.007 0.000 0.757 268 E CB 2.196 31.899 29.700 0.006 0.000 1.231 268 E HN -0.037 nan 8.360 nan 0.000 0.439 269 P HA 0.092 nan 4.420 nan 0.000 0.266 269 P C -0.290 176.896 177.300 -0.191 0.000 1.195 269 P CA 0.214 63.189 63.100 -0.209 0.000 0.768 269 P CB 0.411 31.911 31.700 -0.333 0.000 0.838 270 L N 1.910 123.001 121.223 -0.220 0.000 2.399 270 L HA 0.476 4.816 4.340 0.000 0.000 0.266 270 L C 0.754 177.566 176.870 -0.097 0.000 1.114 270 L CA -0.096 54.675 54.840 -0.115 0.000 0.804 270 L CB 0.675 42.689 42.059 -0.075 0.000 1.146 270 L HN 0.277 nan 8.230 nan 0.000 0.451 271 T N 2.838 117.398 114.554 0.009 0.000 2.881 271 T HA 0.644 4.994 4.350 0.000 0.000 0.291 271 T C -0.678 174.038 174.700 0.026 0.000 0.990 271 T CA -0.390 61.749 62.100 0.064 0.000 0.976 271 T CB 1.239 70.185 68.868 0.129 0.000 0.970 271 T HN 0.153 nan 8.240 nan 0.000 0.438 272 L N 3.466 124.687 121.223 -0.003 0.000 2.354 272 L HA 0.711 5.051 4.340 0.000 0.000 0.269 272 L C 0.222 177.138 176.870 0.076 0.000 1.005 272 L CA -0.717 54.140 54.840 0.029 0.000 0.819 272 L CB 1.809 43.876 42.059 0.014 0.000 1.311 272 L HN 0.422 nan 8.230 nan 0.000 0.423 273 R N 0.686 121.272 120.500 0.143 0.000 2.867 273 R HA 0.411 4.751 4.340 0.000 0.000 0.268 273 R C -1.177 175.298 176.300 0.292 0.000 1.014 273 R CA -0.773 55.468 56.100 0.235 0.000 0.946 273 R CB 2.371 32.773 30.300 0.170 0.000 1.208 273 R HN 0.692 nan 8.270 nan 0.000 0.477 274 W N 0.000 121.419 121.300 0.198 0.000 2.388 274 W HA 0.000 4.661 4.660 0.001 0.000 0.303 274 W CA 0.000 57.438 57.345 0.155 0.000 1.226 274 W CB 0.000 29.561 29.460 0.168 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535