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 3ijx_1_H DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.610 176.600 0.016 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 5 T N 2.476 117.039 114.554 0.016 0.000 2.779 5 T HA 0.371 4.721 4.350 -0.000 0.000 0.296 5 T C 0.577 175.282 174.700 0.009 0.000 0.938 5 T CA -0.355 61.765 62.100 0.034 0.000 1.119 5 T CB 0.652 69.534 68.868 0.024 0.000 0.891 5 T HN 0.527 nan 8.240 nan 0.000 0.526 6 V N 4.880 124.798 119.914 0.006 0.000 2.521 6 V HA 0.080 4.200 4.120 -0.000 0.000 0.286 6 V C 0.633 176.735 176.094 0.013 0.000 1.034 6 V CA -0.530 61.719 62.300 -0.085 0.000 1.045 6 V CB 0.867 32.488 31.823 -0.337 0.000 0.974 6 V HN 0.637 nan 8.190 nan 0.000 0.480 7 V N 6.546 126.448 119.914 -0.021 0.000 2.427 7 V HA 0.168 4.288 4.120 -0.000 0.000 0.268 7 V C 0.177 176.271 176.094 0.001 0.000 1.046 7 V CA -0.137 62.167 62.300 0.007 0.000 0.970 7 V CB 1.473 33.289 31.823 -0.011 0.000 1.001 7 V HN 0.634 nan 8.190 nan 0.000 0.476 8 V N 4.911 124.850 119.914 0.041 0.000 2.350 8 V HA 0.263 4.383 4.120 -0.000 0.000 0.276 8 V C 0.529 176.603 176.094 -0.034 0.000 1.028 8 V CA -0.183 62.120 62.300 0.005 0.000 0.860 8 V CB 1.594 33.434 31.823 0.028 0.000 0.990 8 V HN 0.894 nan 8.190 nan 0.000 0.453 9 T N 4.240 118.759 114.554 -0.058 0.000 2.856 9 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 9 T C -0.018 174.620 174.700 -0.104 0.000 0.980 9 T CA 0.273 62.326 62.100 -0.077 0.000 1.091 9 T CB 1.055 69.881 68.868 -0.069 0.000 0.936 9 T HN 0.976 nan 8.240 nan 0.000 0.503 10 T N 3.253 117.725 114.554 -0.137 0.000 2.648 10 T HA 0.702 5.052 4.350 -0.000 0.000 0.304 10 T C -1.756 172.826 174.700 -0.197 0.000 1.312 10 T CA -0.626 61.375 62.100 -0.166 0.000 1.023 10 T CB 0.921 69.681 68.868 -0.179 0.000 1.612 10 T HN 0.604 nan 8.240 nan 0.000 0.487 11 I N 0.611 121.054 120.570 -0.212 0.000 2.994 11 I HA 0.583 4.753 4.170 -0.000 0.000 0.306 11 I C -1.406 174.620 176.117 -0.152 0.000 1.195 11 I CA -1.357 59.810 61.300 -0.222 0.000 1.001 11 I CB 1.990 39.764 38.000 -0.377 0.000 1.244 11 I HN 0.603 nan 8.210 nan 0.000 0.437 12 L N 4.720 125.882 121.223 -0.101 0.000 2.283 12 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 12 L C -0.948 175.926 176.870 0.008 0.000 1.073 12 L CA 0.105 54.926 54.840 -0.032 0.000 0.822 12 L CB 0.509 42.572 42.059 0.006 0.000 1.186 12 L HN 0.460 nan 8.230 nan 0.000 0.436 13 E N 2.112 122.333 120.200 0.035 0.000 2.539 13 E HA 0.201 4.551 4.350 -0.000 0.000 0.332 13 E C -1.307 175.327 176.600 0.057 0.000 0.910 13 E CA -0.258 56.212 56.400 0.116 0.000 0.785 13 E CB 1.233 31.056 29.700 0.205 0.000 1.406 13 E HN 0.388 nan 8.360 nan 0.000 0.391 14 S N 5.294 120.937 115.700 -0.095 0.000 2.565 14 S HA 0.331 4.801 4.470 -0.000 0.000 0.276 14 S C -1.878 172.105 174.600 -1.029 0.000 1.326 14 S CA -0.886 57.045 58.200 -0.448 0.000 1.045 14 S CB 0.988 64.020 63.200 -0.280 0.000 0.918 14 S HN 0.458 nan 8.310 nan 0.000 0.505 15 P HA 0.179 nan 4.420 nan 0.000 0.249 15 P C -0.117 176.682 177.300 -0.834 0.000 1.583 15 P CA -0.052 62.373 63.100 -1.125 0.000 0.988 15 P CB -0.107 30.878 31.700 -1.191 0.000 1.530 16 Y N 0.102 120.169 120.300 -0.387 0.000 2.130 16 Y HA -0.013 4.537 4.550 -0.000 0.000 0.287 16 Y C 1.452 177.184 175.900 -0.280 0.000 1.124 16 Y CA 1.060 59.030 58.100 -0.215 0.000 1.118 16 Y CB -0.405 38.012 38.460 -0.072 0.000 0.994 16 Y HN -0.238 nan 8.280 nan 0.000 0.497 17 V N 1.185 121.057 119.914 -0.071 0.000 2.567 17 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 17 V C -0.701 175.356 176.094 -0.062 0.000 1.047 17 V CA -0.848 61.384 62.300 -0.113 0.000 0.880 17 V CB 1.548 33.291 31.823 -0.134 0.000 1.009 17 V HN 0.105 nan 8.190 nan 0.000 0.429 18 M N 4.525 124.108 119.600 -0.029 0.000 2.572 18 M HA 0.620 5.100 4.480 -0.000 0.000 0.299 18 M C -0.690 175.684 176.300 0.123 0.000 1.205 18 M CA -0.633 54.687 55.300 0.033 0.000 0.876 18 M CB 2.507 35.092 32.600 -0.024 0.000 1.728 18 M HN 0.364 nan 8.290 nan 0.000 0.458 19 M N 2.562 122.223 119.600 0.101 0.000 2.135 19 M HA 0.280 4.760 4.480 -0.000 0.000 0.345 19 M C -0.593 175.672 176.300 -0.058 0.000 1.340 19 M CA -0.101 55.207 55.300 0.015 0.000 1.162 19 M CB 0.273 32.893 32.600 0.033 0.000 1.570 19 M HN 0.598 nan 8.290 nan 0.000 0.454 20 K N 2.638 122.928 120.400 -0.184 0.000 2.561 20 K HA -0.089 4.231 4.320 -0.000 0.000 0.280 20 K C 0.080 176.618 176.600 -0.102 0.000 0.975 20 K CA 0.476 56.594 56.287 -0.281 0.000 1.024 20 K CB 0.378 32.361 32.500 -0.861 0.000 0.883 20 K HN 0.375 nan 8.250 nan 0.000 0.496 21 K N 2.625 123.021 120.400 -0.006 0.000 2.441 21 K HA -0.218 4.102 4.320 -0.000 0.000 0.273 21 K C -0.366 176.369 176.600 0.226 0.000 1.090 21 K CA 1.193 57.533 56.287 0.089 0.000 1.158 21 K CB -0.452 32.094 32.500 0.076 0.000 0.847 21 K HN 0.694 nan 8.250 nan 0.000 0.483 22 N N 1.925 120.714 118.700 0.148 0.000 2.782 22 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 22 N C -0.523 175.036 175.510 0.081 0.000 1.101 22 N CA 0.565 53.676 53.050 0.103 0.000 0.764 22 N CB -0.861 37.661 38.487 0.059 0.000 1.122 22 N HN 0.684 nan 8.380 nan 0.000 0.561 23 H N -0.765 118.275 119.070 -0.050 0.000 2.594 23 H HA 0.085 4.641 4.556 -0.000 0.000 0.279 23 H C 0.912 176.182 175.328 -0.098 0.000 1.042 23 H CA -0.014 55.986 56.048 -0.080 0.000 1.177 23 H CB 0.638 30.332 29.762 -0.113 0.000 1.524 23 H HN 0.286 nan 8.280 nan 0.000 0.537 24 E N 0.846 121.061 120.200 0.025 0.000 2.160 24 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 24 E C 1.519 178.107 176.600 -0.020 0.000 0.991 24 E CA 1.245 57.642 56.400 -0.006 0.000 0.810 24 E CB 0.052 29.756 29.700 0.006 0.000 0.742 24 E HN 0.462 nan 8.360 nan 0.000 0.466 25 M N -0.261 119.321 119.600 -0.029 0.000 2.428 25 M HA 0.132 4.612 4.480 -0.000 0.000 0.239 25 M C -0.171 176.103 176.300 -0.044 0.000 1.121 25 M CA -0.315 54.966 55.300 -0.032 0.000 1.019 25 M CB 0.430 33.011 32.600 -0.032 0.000 1.485 25 M HN -0.010 nan 8.290 nan 0.000 0.484 26 L N 0.887 122.075 121.223 -0.059 0.000 2.543 26 L HA 0.188 4.528 4.340 -0.000 0.000 0.231 26 L C 0.694 177.541 176.870 -0.038 0.000 1.194 26 L CA 0.150 54.953 54.840 -0.061 0.000 0.823 26 L CB 0.363 42.373 42.059 -0.082 0.000 1.374 26 L HN 0.200 nan 8.230 nan 0.000 0.507 27 E N -0.647 119.538 120.200 -0.026 0.000 2.238 27 E HA 0.641 4.990 4.350 -0.000 0.000 0.267 27 E C -0.071 176.532 176.600 0.004 0.000 0.887 27 E CA -0.564 55.831 56.400 -0.009 0.000 0.769 27 E CB 1.635 31.331 29.700 -0.008 0.000 1.187 27 E HN 0.742 nan 8.360 nan 0.000 0.416 28 G N 2.747 111.564 108.800 0.030 0.000 2.698 28 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.233 28 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.233 28 G C 0.264 175.223 174.900 0.099 0.000 1.352 28 G CA 0.057 45.189 45.100 0.053 0.000 0.879 28 G HN 0.608 nan 8.290 nan 0.000 0.567 29 N N 0.214 118.978 118.700 0.106 0.000 2.348 29 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 29 N C 1.917 177.529 175.510 0.169 0.000 1.019 29 N CA 1.516 54.683 53.050 0.194 0.000 0.880 29 N CB -0.249 38.307 38.487 0.114 0.000 0.965 29 N HN 0.665 nan 8.380 nan 0.000 0.437 30 E N 1.280 121.527 120.200 0.079 0.000 2.267 30 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 30 E C 1.367 177.979 176.600 0.019 0.000 0.998 30 E CA 0.827 57.266 56.400 0.065 0.000 0.830 30 E CB 0.044 29.785 29.700 0.069 0.000 0.751 30 E HN 0.370 nan 8.360 nan 0.000 0.491 31 R N -0.921 119.514 120.500 -0.109 0.000 2.280 31 R HA -0.022 4.318 4.340 -0.000 0.000 0.207 31 R C -0.059 175.882 176.300 -0.598 0.000 1.043 31 R CA 0.451 56.343 56.100 -0.346 0.000 1.006 31 R CB -0.064 29.903 30.300 -0.555 0.000 0.885 31 R HN 0.167 nan 8.270 nan 0.000 0.467 32 Y N 0.772 121.058 120.300 -0.022 0.000 2.509 32 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 32 Y C 0.246 176.106 175.900 -0.066 0.000 1.038 32 Y CA -1.466 56.601 58.100 -0.054 0.000 1.089 32 Y CB 1.370 39.808 38.460 -0.037 0.000 1.241 32 Y HN -0.017 nan 8.280 nan 0.000 0.468 33 E N 0.466 120.702 120.200 0.060 0.000 2.392 33 E HA 0.875 5.225 4.350 -0.000 0.000 0.269 33 E C -0.648 175.763 176.600 -0.315 0.000 0.924 33 E CA -1.220 55.165 56.400 -0.026 0.000 0.784 33 E CB 2.767 32.528 29.700 0.102 0.000 1.292 33 E HN 0.894 nan 8.360 nan 0.000 0.447 34 G N 0.096 108.441 108.800 -0.758 0.000 2.368 34 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.302 34 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.302 34 G C -0.673 173.450 174.900 -1.295 0.000 1.329 34 G CA -0.320 43.926 45.100 -1.423 0.000 0.935 34 G HN 0.622 nan 8.290 nan 0.000 0.590 35 Y N -0.104 119.426 120.300 -1.284 0.000 2.097 35 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 35 Y C 3.079 178.848 175.900 -0.218 0.000 1.152 35 Y CA 3.210 61.001 58.100 -0.516 0.000 1.136 35 Y CB -0.368 38.069 38.460 -0.038 0.000 0.975 35 Y HN 0.562 nan 8.280 nan 0.000 0.498 36 C N -1.024 118.268 119.300 -0.014 0.000 2.440 36 C HA -0.131 4.329 4.460 -0.000 0.000 0.278 36 C C 2.762 177.628 174.990 -0.205 0.000 1.295 36 C CA 1.005 59.957 59.018 -0.110 0.000 1.738 36 C CB -1.132 26.600 27.740 -0.013 0.000 1.987 36 C HN 0.522 nan 8.230 nan 0.000 0.492 37 V N 1.036 120.835 119.914 -0.191 0.000 2.407 37 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 37 V C 2.076 178.107 176.094 -0.105 0.000 1.055 37 V CA 2.157 64.382 62.300 -0.124 0.000 1.049 37 V CB -0.593 31.191 31.823 -0.065 0.000 0.662 37 V HN 0.509 nan 8.190 nan 0.000 0.455 38 D N -0.365 119.953 120.400 -0.136 0.000 2.110 38 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 38 D C 1.981 178.179 176.300 -0.170 0.000 0.975 38 D CA 0.874 54.827 54.000 -0.078 0.000 0.839 38 D CB -0.361 40.453 40.800 0.023 0.000 0.996 38 D HN 0.290 nan 8.370 nan 0.000 0.464 39 L N 1.389 122.422 121.223 -0.316 0.000 2.021 39 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 39 L C 2.107 178.807 176.870 -0.284 0.000 1.074 39 L CA 2.123 56.747 54.840 -0.361 0.000 0.760 39 L CB -0.951 40.780 42.059 -0.547 0.000 0.889 39 L HN -0.001 nan 8.230 nan 0.000 0.433 40 A N -0.805 121.837 122.820 -0.297 0.000 1.902 40 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 40 A C 2.461 179.770 177.584 -0.459 0.000 1.181 40 A CA 1.985 53.783 52.037 -0.397 0.000 0.623 40 A CB -1.180 17.544 19.000 -0.459 0.000 0.818 40 A HN 0.619 nan 8.150 nan 0.000 0.443 41 A N -0.506 122.163 122.820 -0.251 0.000 1.908 41 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 41 A C 2.013 179.542 177.584 -0.092 0.000 1.181 41 A CA 1.714 53.703 52.037 -0.080 0.000 0.627 41 A CB -0.426 18.603 19.000 0.047 0.000 0.818 41 A HN 0.506 nan 8.150 nan 0.000 0.445 42 E N -0.235 119.917 120.200 -0.080 0.000 2.047 42 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 42 E C 2.110 178.730 176.600 0.034 0.000 0.987 42 E CA 0.868 57.278 56.400 0.018 0.000 0.799 42 E CB -0.320 29.394 29.700 0.023 0.000 0.752 42 E HN 0.538 nan 8.360 nan 0.000 0.449 43 I N 1.302 121.810 120.570 -0.104 0.000 2.118 43 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 43 I C 2.499 178.465 176.117 -0.250 0.000 1.070 43 I CA 1.304 62.536 61.300 -0.113 0.000 1.327 43 I CB -1.456 36.477 38.000 -0.113 0.000 1.034 43 I HN -0.034 nan 8.210 nan 0.000 0.405 44 A N 0.869 123.394 122.820 -0.492 0.000 1.933 44 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 44 A C 2.655 179.881 177.584 -0.597 0.000 1.175 44 A CA 2.690 54.104 52.037 -1.038 0.000 0.628 44 A CB -0.870 17.698 19.000 -0.719 0.000 0.814 44 A HN 0.447 nan 8.150 nan 0.000 0.444 45 K N -0.589 119.646 120.400 -0.276 0.000 2.009 45 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 45 K C 1.972 178.440 176.600 -0.219 0.000 1.049 45 K CA 1.811 57.971 56.287 -0.212 0.000 0.929 45 K CB -1.343 31.044 32.500 -0.188 0.000 0.714 45 K HN 0.802 nan 8.250 nan 0.000 0.440 46 H N -0.814 118.172 119.070 -0.141 0.000 2.389 46 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 46 H C 2.240 177.530 175.328 -0.064 0.000 1.081 46 H CA 1.588 57.586 56.048 -0.082 0.000 1.345 46 H CB -0.170 29.556 29.762 -0.059 0.000 1.393 46 H HN 0.535 nan 8.280 nan 0.000 0.520 47 C N 0.220 119.533 119.300 0.021 0.000 2.562 47 C HA 0.220 4.680 4.460 -0.000 0.000 0.266 47 C C 1.355 176.390 174.990 0.074 0.000 1.382 47 C CA 0.507 59.577 59.018 0.086 0.000 1.742 47 C CB -0.823 27.069 27.740 0.253 0.000 1.812 47 C HN 0.769 nan 8.230 nan 0.000 0.559 48 G N 1.946 110.693 108.800 -0.088 0.000 2.415 48 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.283 48 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.283 48 G C -0.535 174.415 174.900 0.083 0.000 1.014 48 G CA 0.484 45.558 45.100 -0.043 0.000 1.323 48 G HN 0.849 nan 8.290 nan 0.000 0.502 49 F N -2.314 117.676 119.950 0.066 0.000 2.711 49 F HA 0.939 5.466 4.527 -0.000 0.000 0.313 49 F C -0.351 175.522 175.800 0.121 0.000 1.141 49 F CA -1.504 56.542 58.000 0.076 0.000 0.941 49 F CB 0.623 39.665 39.000 0.070 0.000 1.349 49 F HN 0.586 nan 8.300 nan 0.000 0.464 50 K N 0.823 121.471 120.400 0.412 0.000 2.213 50 K HA 0.710 5.030 4.320 -0.000 0.000 0.270 50 K C -1.712 175.102 176.600 0.357 0.000 1.002 50 K CA -0.425 56.002 56.287 0.233 0.000 0.868 50 K CB 0.500 33.041 32.500 0.069 0.000 1.093 50 K HN 0.942 nan 8.250 nan 0.000 0.454 51 Y N -0.997 119.445 120.300 0.237 0.000 2.549 51 Y HA 0.723 5.273 4.550 -0.000 0.000 0.339 51 Y C -0.013 175.946 175.900 0.099 0.000 1.053 51 Y CA -1.775 56.443 58.100 0.197 0.000 1.105 51 Y CB 1.944 40.570 38.460 0.277 0.000 1.258 51 Y HN 0.554 nan 8.280 nan 0.000 0.478 52 K N 3.127 123.625 120.400 0.164 0.000 2.413 52 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 52 K C -1.701 174.997 176.600 0.163 0.000 0.946 52 K CA -0.527 55.816 56.287 0.092 0.000 0.823 52 K CB 0.954 33.481 32.500 0.045 0.000 1.109 52 K HN 0.937 nan 8.250 nan 0.000 0.427 53 L N 4.287 125.621 121.223 0.186 0.000 2.418 53 L HA 0.174 4.514 4.340 -0.000 0.000 0.274 53 L C 0.341 177.226 176.870 0.024 0.000 1.135 53 L CA 0.098 54.996 54.840 0.097 0.000 0.870 53 L CB 0.828 42.935 42.059 0.081 0.000 1.154 53 L HN 0.825 nan 8.230 nan 0.000 0.462 54 T N 1.858 116.388 114.554 -0.040 0.000 2.900 54 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 54 T C -0.423 174.212 174.700 -0.108 0.000 1.044 54 T CA -0.900 61.176 62.100 -0.040 0.000 0.995 54 T CB 1.703 70.569 68.868 -0.003 0.000 1.072 54 T HN 0.134 nan 8.240 nan 0.000 0.473 55 I N 3.456 123.974 120.570 -0.088 0.000 2.428 55 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 55 I C 0.958 177.038 176.117 -0.062 0.000 1.019 55 I CA -1.226 60.013 61.300 -0.103 0.000 1.351 55 I CB 1.243 39.207 38.000 -0.059 0.000 1.412 55 I HN 0.721 nan 8.210 nan 0.000 0.513 56 V N 7.320 127.185 119.914 -0.083 0.000 2.493 56 V HA 0.162 4.282 4.120 -0.000 0.000 0.292 56 V C 1.493 177.566 176.094 -0.035 0.000 1.016 56 V CA 0.636 62.900 62.300 -0.060 0.000 1.097 56 V CB 0.747 32.517 31.823 -0.088 0.000 0.947 56 V HN 1.009 nan 8.190 nan 0.000 0.479 57 G N 5.230 114.022 108.800 -0.012 0.000 2.440 57 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 57 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 57 G C 0.884 175.786 174.900 0.004 0.000 1.154 57 G CA 1.043 46.143 45.100 0.001 0.000 0.767 57 G HN 1.027 nan 8.290 nan 0.000 0.552 58 D N -1.033 119.371 120.400 0.006 0.000 2.350 58 D HA 0.229 4.869 4.640 -0.000 0.000 0.213 58 D C 1.772 178.076 176.300 0.006 0.000 1.031 58 D CA 0.672 54.680 54.000 0.014 0.000 0.861 58 D CB -0.616 40.202 40.800 0.029 0.000 0.926 58 D HN 0.501 nan 8.370 nan 0.000 0.520 59 G N 0.234 109.021 108.800 -0.021 0.000 2.187 59 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.261 59 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.261 59 G C 0.214 175.079 174.900 -0.059 0.000 1.000 59 G CA 0.692 45.762 45.100 -0.050 0.000 0.718 59 G HN 0.503 nan 8.290 nan 0.000 0.519 60 K N -1.795 118.590 120.400 -0.026 0.000 2.177 60 K HA 0.628 4.947 4.320 -0.000 0.000 0.238 60 K C 0.756 177.330 176.600 -0.043 0.000 1.015 60 K CA -0.822 55.484 56.287 0.031 0.000 0.922 60 K CB 0.819 33.380 32.500 0.101 0.000 1.127 60 K HN 0.049 nan 8.250 nan 0.000 0.469 61 Y N -0.324 120.019 120.300 0.072 0.000 2.284 61 Y HA 0.195 4.745 4.550 -0.000 0.000 0.293 61 Y C 0.972 176.934 175.900 0.102 0.000 1.140 61 Y CA 0.618 58.757 58.100 0.065 0.000 1.153 61 Y CB 0.808 39.305 38.460 0.063 0.000 1.114 61 Y HN 0.748 nan 8.280 nan 0.000 0.521 62 G N -0.278 108.721 108.800 0.332 0.000 2.213 62 G HA2 0.499 4.459 3.960 -0.000 0.000 0.249 62 G HA3 0.499 4.459 3.960 -0.000 0.000 0.249 62 G C -1.701 173.462 174.900 0.438 0.000 2.618 62 G CA -0.166 45.153 45.100 0.364 0.000 0.788 62 G HN 0.377 nan 8.290 nan 0.000 0.498 63 A N 1.847 124.874 122.820 0.344 0.000 2.413 63 A HA 0.970 5.290 4.320 -0.000 0.000 0.307 63 A C -0.115 177.341 177.584 -0.213 0.000 1.087 63 A CA -1.035 51.069 52.037 0.111 0.000 0.750 63 A CB 1.761 20.780 19.000 0.031 0.000 1.296 63 A HN 1.279 nan 8.150 nan 0.000 0.423 64 R N 1.322 121.364 120.500 -0.763 0.000 2.229 64 R HA 0.390 4.730 4.340 -0.000 0.000 0.328 64 R C -0.877 175.141 176.300 -0.470 0.000 1.009 64 R CA -0.236 55.228 56.100 -1.060 0.000 0.864 64 R CB 0.720 30.051 30.300 -1.615 0.000 1.085 64 R HN 0.646 nan 8.270 nan 0.000 0.453 65 D N 3.643 123.861 120.400 -0.303 0.000 2.458 65 D HA 0.054 4.694 4.640 -0.000 0.000 0.243 65 D C 0.743 176.949 176.300 -0.157 0.000 1.146 65 D CA 0.582 54.483 54.000 -0.166 0.000 0.877 65 D CB 1.476 42.217 40.800 -0.098 0.000 1.176 65 D HN 0.681 nan 8.370 nan 0.000 0.461 66 A N 4.396 127.148 122.820 -0.113 0.000 1.933 66 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 66 A C 1.587 179.133 177.584 -0.063 0.000 1.175 66 A CA 1.601 53.586 52.037 -0.086 0.000 0.628 66 A CB -0.282 18.685 19.000 -0.055 0.000 0.814 66 A HN 0.655 nan 8.150 nan 0.000 0.444 67 D N 0.022 120.390 120.400 -0.052 0.000 2.088 67 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 67 D C 2.047 178.324 176.300 -0.039 0.000 0.983 67 D CA 2.324 56.302 54.000 -0.037 0.000 0.846 67 D CB -1.189 39.593 40.800 -0.029 0.000 0.992 67 D HN 0.545 nan 8.370 nan 0.000 0.448 68 T N -2.622 111.905 114.554 -0.045 0.000 3.107 68 T HA 0.104 4.454 4.350 -0.000 0.000 0.249 68 T C 0.592 175.268 174.700 -0.039 0.000 1.096 68 T CA -0.231 61.847 62.100 -0.036 0.000 1.012 68 T CB 0.003 68.852 68.868 -0.032 0.000 0.977 68 T HN -0.008 nan 8.240 nan 0.000 0.527 69 K N 0.709 121.064 120.400 -0.074 0.000 3.129 69 K HA -0.111 4.209 4.320 -0.000 0.000 0.273 69 K C -0.566 175.986 176.600 -0.081 0.000 1.123 69 K CA 0.308 56.535 56.287 -0.101 0.000 0.800 69 K CB -1.904 30.572 32.500 -0.040 0.000 1.238 69 K HN 0.432 nan 8.250 nan 0.000 0.492 70 I N 0.532 121.057 120.570 -0.074 0.000 2.336 70 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 70 I C 0.659 176.800 176.117 0.042 0.000 0.991 70 I CA -0.900 60.428 61.300 0.047 0.000 1.227 70 I CB 0.473 38.486 38.000 0.022 0.000 1.366 70 I HN 0.038 nan 8.210 nan 0.000 0.466 71 W N 6.427 127.870 121.300 0.238 0.000 2.304 71 W HA 0.177 4.837 4.660 -0.000 0.000 0.313 71 W C 0.795 177.427 176.519 0.188 0.000 1.323 71 W CA -0.178 57.274 57.345 0.178 0.000 1.223 71 W CB 0.287 29.809 29.460 0.104 0.000 1.237 71 W HN 0.538 nan 8.180 nan 0.000 0.535 72 N N 2.299 121.202 118.700 0.338 0.000 2.491 72 N HA 0.789 5.529 4.740 -0.000 0.000 0.279 72 N C 0.574 176.227 175.510 0.238 0.000 1.236 72 N CA 0.084 53.276 53.050 0.236 0.000 0.982 72 N CB 0.404 38.977 38.487 0.143 0.000 1.194 72 N HN 0.677 nan 8.380 nan 0.000 0.582 73 G N -1.061 107.828 108.800 0.149 0.000 2.642 73 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.231 73 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.231 73 G C 0.522 175.458 174.900 0.060 0.000 1.338 73 G CA 0.192 45.350 45.100 0.097 0.000 0.883 73 G HN 0.657 nan 8.290 nan 0.000 0.570 74 M N -0.429 119.178 119.600 0.012 0.000 2.149 74 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 74 M C 2.771 179.049 176.300 -0.037 0.000 1.064 74 M CA 2.172 57.456 55.300 -0.026 0.000 1.102 74 M CB -0.549 32.021 32.600 -0.050 0.000 1.369 74 M HN 0.425 nan 8.290 nan 0.000 0.408 75 V N 0.146 120.053 119.914 -0.012 0.000 2.287 75 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 75 V C 2.584 178.581 176.094 -0.162 0.000 1.053 75 V CA 2.232 64.443 62.300 -0.147 0.000 1.027 75 V CB -1.790 29.933 31.823 -0.166 0.000 0.646 75 V HN 0.631 nan 8.190 nan 0.000 0.447 76 G N 0.077 108.905 108.800 0.045 0.000 2.529 76 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 76 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 76 G C 1.393 176.342 174.900 0.081 0.000 1.177 76 G CA 1.019 46.212 45.100 0.154 0.000 0.773 76 G HN 0.552 nan 8.290 nan 0.000 0.573 77 E N 0.422 120.650 120.200 0.047 0.000 2.171 77 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 77 E C 2.620 179.191 176.600 -0.048 0.000 0.997 77 E CA 0.730 57.143 56.400 0.022 0.000 0.810 77 E CB -0.265 29.429 29.700 -0.009 0.000 0.738 77 E HN 0.487 nan 8.360 nan 0.000 0.467 78 L N 0.173 121.315 121.223 -0.134 0.000 2.049 78 L HA -0.095 4.245 4.340 -0.000 0.000 0.203 78 L C 2.612 179.321 176.870 -0.268 0.000 1.074 78 L CA 0.470 55.193 54.840 -0.195 0.000 0.749 78 L CB -0.461 41.450 42.059 -0.246 0.000 0.907 78 L HN -0.055 nan 8.230 nan 0.000 0.439 79 V N -0.764 118.890 119.914 -0.433 0.000 2.392 79 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 79 V C 1.513 177.262 176.094 -0.575 0.000 1.059 79 V CA 1.794 63.712 62.300 -0.637 0.000 1.051 79 V CB -0.600 30.639 31.823 -0.974 0.000 0.658 79 V HN 0.396 nan 8.190 nan 0.000 0.455 80 Y N -0.103 120.173 120.300 -0.040 0.000 2.571 80 Y HA 0.514 5.064 4.550 -0.000 0.000 0.275 80 Y C 1.690 177.574 175.900 -0.026 0.000 1.179 80 Y CA -0.190 57.900 58.100 -0.017 0.000 1.242 80 Y CB -0.174 38.292 38.460 0.009 0.000 1.126 80 Y HN 0.252 nan 8.280 nan 0.000 0.524 81 G N 0.566 109.379 108.800 0.022 0.000 2.179 81 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 81 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 81 G C 1.235 176.144 174.900 0.014 0.000 1.010 81 G CA 0.479 45.581 45.100 0.003 0.000 0.736 81 G HN 0.331 nan 8.290 nan 0.000 0.513 82 K N -0.523 119.894 120.400 0.028 0.000 2.400 82 K HA 0.495 4.815 4.320 -0.000 0.000 0.194 82 K C 1.087 177.682 176.600 -0.008 0.000 1.033 82 K CA 1.138 57.437 56.287 0.020 0.000 1.021 82 K CB 0.533 33.059 32.500 0.043 0.000 0.808 82 K HN 1.100 nan 8.250 nan 0.000 0.505 83 A N 0.505 123.306 122.820 -0.031 0.000 2.609 83 A HA 0.437 4.757 4.320 -0.000 0.000 0.291 83 A C -0.863 176.676 177.584 -0.076 0.000 1.096 83 A CA -0.623 51.384 52.037 -0.049 0.000 0.684 83 A CB 1.172 20.141 19.000 -0.052 0.000 1.282 83 A HN -0.094 nan 8.150 nan 0.000 0.412 84 D N -0.292 120.056 120.400 -0.086 0.000 2.423 84 D HA 0.315 4.955 4.640 -0.000 0.000 0.208 84 D C -0.032 176.188 176.300 -0.133 0.000 1.068 84 D CA 1.029 54.959 54.000 -0.116 0.000 0.860 84 D CB 0.988 41.708 40.800 -0.134 0.000 0.992 84 D HN 0.507 nan 8.370 nan 0.000 0.504 85 I N -0.466 120.036 120.570 -0.114 0.000 2.793 85 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 85 I C -2.214 173.852 176.117 -0.086 0.000 1.610 85 I CA -0.743 60.492 61.300 -0.108 0.000 0.986 85 I CB 1.797 39.735 38.000 -0.104 0.000 1.402 85 I HN -0.181 nan 8.210 nan 0.000 0.500 86 A N 7.460 130.233 122.820 -0.077 0.000 2.332 86 A HA 0.789 5.109 4.320 -0.000 0.000 0.300 86 A C -1.245 176.322 177.584 -0.028 0.000 1.153 86 A CA -0.349 51.651 52.037 -0.061 0.000 0.764 86 A CB 0.795 19.757 19.000 -0.063 0.000 1.174 86 A HN 0.528 nan 8.150 nan 0.000 0.467 87 I N 2.628 123.164 120.570 -0.056 0.000 2.371 87 I HA 0.618 4.788 4.170 -0.000 0.000 0.282 87 I C 0.353 176.427 176.117 -0.071 0.000 1.031 87 I CA 0.258 61.517 61.300 -0.068 0.000 1.180 87 I CB 1.279 39.193 38.000 -0.144 0.000 1.336 87 I HN 0.787 nan 8.210 nan 0.000 0.467 88 A N 7.414 130.233 122.820 -0.001 0.000 2.586 88 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 88 A C -2.761 174.750 177.584 -0.122 0.000 1.062 88 A CA -1.041 50.952 52.037 -0.073 0.000 0.666 88 A CB 1.230 20.180 19.000 -0.084 0.000 1.281 88 A HN 0.332 nan 8.150 nan 0.000 0.421 89 P HA 0.203 nan 4.420 nan 0.000 0.232 89 P C -0.616 176.236 177.300 -0.747 0.000 1.738 89 P CA 0.181 62.510 63.100 -1.285 0.000 0.948 89 P CB -0.503 30.162 31.700 -1.726 0.000 1.943 90 L N 1.818 122.921 121.223 -0.199 0.000 2.278 90 L HA 0.250 4.590 4.340 -0.000 0.000 0.287 90 L C 0.195 177.125 176.870 0.100 0.000 1.072 90 L CA 0.296 55.191 54.840 0.090 0.000 0.819 90 L CB 0.483 42.694 42.059 0.252 0.000 1.176 90 L HN -0.064 nan 8.230 nan 0.000 0.435 91 T N 6.658 121.248 114.554 0.060 0.000 2.752 91 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 91 T C 0.683 175.178 174.700 -0.341 0.000 0.923 91 T CA -0.176 61.891 62.100 -0.054 0.000 1.112 91 T CB -0.255 68.579 68.868 -0.056 0.000 0.884 91 T HN 0.396 nan 8.240 nan 0.000 0.525 92 I N 4.996 125.129 120.570 -0.728 0.000 2.769 92 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 92 I C 1.242 177.074 176.117 -0.474 0.000 1.173 92 I CA 0.312 60.920 61.300 -1.154 0.000 1.389 92 I CB -0.539 36.940 38.000 -0.868 0.000 1.404 92 I HN 0.693 nan 8.210 nan 0.000 0.544 93 T N 2.605 117.003 114.554 -0.262 0.000 2.901 93 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 93 T C 0.370 175.089 174.700 0.032 0.000 1.084 93 T CA -0.958 61.102 62.100 -0.067 0.000 1.008 93 T CB 1.894 70.762 68.868 -0.001 0.000 1.170 93 T HN 0.359 nan 8.240 nan 0.000 0.509 94 L N 2.202 123.445 121.223 0.033 0.000 2.156 94 L HA 0.088 4.428 4.340 -0.000 0.000 0.208 94 L C 2.507 179.433 176.870 0.094 0.000 1.095 94 L CA 2.101 56.973 54.840 0.053 0.000 0.770 94 L CB -0.728 41.346 42.059 0.026 0.000 0.914 94 L HN 0.766 nan 8.230 nan 0.000 0.439 95 V N -2.577 117.411 119.914 0.123 0.000 2.548 95 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 95 V C 2.574 178.812 176.094 0.241 0.000 1.055 95 V CA 1.546 63.963 62.300 0.195 0.000 1.065 95 V CB -0.865 31.096 31.823 0.229 0.000 0.681 95 V HN 0.443 nan 8.190 nan 0.000 0.462 96 R N 0.538 121.168 120.500 0.218 0.000 2.062 96 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 96 R C 2.455 178.792 176.300 0.062 0.000 1.136 96 R CA 1.833 58.003 56.100 0.117 0.000 0.948 96 R CB -0.463 30.017 30.300 0.300 0.000 0.845 96 R HN 0.646 nan 8.270 nan 0.000 0.430 97 E N 0.931 121.265 120.200 0.223 0.000 2.333 97 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 97 E C 1.344 177.959 176.600 0.025 0.000 1.010 97 E CA 1.289 57.785 56.400 0.159 0.000 0.841 97 E CB 0.100 29.926 29.700 0.210 0.000 0.757 97 E HN 0.324 nan 8.360 nan 0.000 0.508 98 E N -0.922 119.293 120.200 0.025 0.000 2.072 98 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 98 E C 1.833 178.400 176.600 -0.056 0.000 0.982 98 E CA 1.459 57.863 56.400 0.007 0.000 0.803 98 E CB 0.233 29.968 29.700 0.059 0.000 0.755 98 E HN 0.377 nan 8.360 nan 0.000 0.453 99 V N -1.022 118.807 119.914 -0.142 0.000 3.660 99 V HA 0.269 4.389 4.120 -0.000 0.000 0.276 99 V C 0.748 176.633 176.094 -0.348 0.000 1.317 99 V CA -0.139 62.007 62.300 -0.257 0.000 1.097 99 V CB -0.693 30.870 31.823 -0.434 0.000 0.863 99 V HN 0.157 nan 8.190 nan 0.000 0.438 100 I N -3.612 116.754 120.570 -0.340 0.000 3.352 100 I HA 0.699 4.869 4.170 -0.000 0.000 0.316 100 I C -1.787 174.124 176.117 -0.344 0.000 1.214 100 I CA -0.837 60.229 61.300 -0.390 0.000 0.934 100 I CB 2.274 39.943 38.000 -0.552 0.000 1.310 100 I HN -0.193 nan 8.210 nan 0.000 0.475 101 D N 1.839 122.023 120.400 -0.359 0.000 2.308 101 D HA 0.504 5.144 4.640 -0.000 0.000 0.242 101 D C -1.374 174.728 176.300 -0.331 0.000 1.059 101 D CA 0.132 53.984 54.000 -0.247 0.000 0.830 101 D CB 2.007 42.723 40.800 -0.139 0.000 1.161 101 D HN 0.245 nan 8.370 nan 0.000 0.494 102 F N 0.991 120.918 119.950 -0.038 0.000 2.422 102 F HA 0.200 4.727 4.527 -0.000 0.000 0.333 102 F C 1.454 177.254 175.800 0.000 0.000 1.095 102 F CA -0.698 57.293 58.000 -0.016 0.000 1.038 102 F CB 1.318 40.307 39.000 -0.019 0.000 1.156 102 F HN 0.126 nan 8.300 nan 0.000 0.483 103 S N 2.677 118.519 115.700 0.237 0.000 2.617 103 S HA 0.323 4.793 4.470 -0.000 0.000 0.259 103 S C -0.022 174.666 174.600 0.145 0.000 1.301 103 S CA -1.066 57.230 58.200 0.161 0.000 0.984 103 S CB 0.485 63.781 63.200 0.159 0.000 0.954 103 S HN 0.407 nan 8.310 nan 0.000 0.572 104 K N 1.242 121.699 120.400 0.095 0.000 2.380 104 K HA 0.206 4.526 4.320 -0.000 0.000 0.267 104 K C -2.554 174.078 176.600 0.053 0.000 0.990 104 K CA -1.494 54.825 56.287 0.053 0.000 0.946 104 K CB -0.670 31.853 32.500 0.039 0.000 0.937 104 K HN 0.456 nan 8.250 nan 0.000 0.491 105 P HA -0.087 nan 4.420 nan 0.000 0.260 105 P C 0.267 177.551 177.300 -0.027 0.000 1.185 105 P CA 0.322 63.348 63.100 -0.124 0.000 0.763 105 P CB -0.029 31.574 31.700 -0.161 0.000 0.776 106 F N 2.429 122.422 119.950 0.071 0.000 2.619 106 F HA 0.379 4.906 4.527 -0.000 0.000 0.293 106 F C 0.612 176.478 175.800 0.110 0.000 1.119 106 F CA 0.070 58.130 58.000 0.100 0.000 1.445 106 F CB -0.042 39.043 39.000 0.141 0.000 1.119 106 F HN 0.147 nan 8.300 nan 0.000 0.573 107 M N 0.525 119.988 119.600 -0.228 0.000 2.470 107 M HA 0.471 4.951 4.480 -0.000 0.000 0.285 107 M C -1.253 174.826 176.300 -0.370 0.000 1.213 107 M CA -0.729 54.481 55.300 -0.151 0.000 0.901 107 M CB 2.155 34.779 32.600 0.040 0.000 1.718 107 M HN -0.025 nan 8.290 nan 0.000 0.469 108 S N 4.728 120.242 115.700 -0.310 0.000 2.549 108 S HA 0.898 5.368 4.470 -0.000 0.000 0.297 108 S C -0.999 173.350 174.600 -0.418 0.000 1.115 108 S CA -0.672 57.314 58.200 -0.357 0.000 1.059 108 S CB 1.128 64.189 63.200 -0.231 0.000 1.046 108 S HN 0.728 nan 8.310 nan 0.000 0.506 109 L N 0.655 121.609 121.223 -0.449 0.000 2.669 109 L HA 1.035 5.375 4.340 -0.000 0.000 0.255 109 L C -0.290 176.394 176.870 -0.309 0.000 1.123 109 L CA -0.701 53.911 54.840 -0.380 0.000 0.941 109 L CB 0.699 42.471 42.059 -0.479 0.000 1.552 109 L HN 0.904 nan 8.230 nan 0.000 0.394 110 G N -0.160 108.485 108.800 -0.257 0.000 2.704 110 G HA2 0.614 4.574 3.960 -0.000 0.000 0.293 110 G HA3 0.614 4.574 3.960 -0.000 0.000 0.293 110 G C -1.190 173.557 174.900 -0.256 0.000 1.421 110 G CA -0.812 44.133 45.100 -0.260 0.000 0.870 110 G HN 0.628 nan 8.290 nan 0.000 0.492 111 I N 1.461 121.823 120.570 -0.347 0.000 2.692 111 I HA 0.365 4.534 4.170 -0.000 0.000 0.284 111 I C 0.944 176.930 176.117 -0.219 0.000 1.159 111 I CA 0.467 61.569 61.300 -0.330 0.000 1.423 111 I CB 1.196 38.865 38.000 -0.552 0.000 1.380 111 I HN 0.634 nan 8.210 nan 0.000 0.580 112 S N 5.973 121.590 115.700 -0.139 0.000 2.656 112 S HA 0.719 5.189 4.470 -0.000 0.000 0.273 112 S C -0.923 173.645 174.600 -0.054 0.000 1.168 112 S CA -0.967 57.186 58.200 -0.079 0.000 0.817 112 S CB 1.554 64.725 63.200 -0.047 0.000 1.146 112 S HN 0.395 nan 8.310 nan 0.000 0.475 113 I N 1.495 122.049 120.570 -0.027 0.000 2.441 113 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 113 I C -0.368 175.758 176.117 0.015 0.000 0.994 113 I CA -0.643 60.645 61.300 -0.021 0.000 1.144 113 I CB 1.928 39.909 38.000 -0.032 0.000 1.314 113 I HN 0.743 nan 8.210 nan 0.000 0.445 114 M N 7.962 127.588 119.600 0.043 0.000 2.243 114 M HA 0.658 5.138 4.480 -0.000 0.000 0.324 114 M C -1.496 174.855 176.300 0.085 0.000 1.031 114 M CA -0.459 54.897 55.300 0.093 0.000 0.949 114 M CB 1.451 34.158 32.600 0.177 0.000 1.615 114 M HN 0.593 nan 8.290 nan 0.000 0.430 115 I N 1.023 121.635 120.570 0.069 0.000 2.957 115 I HA 0.589 4.759 4.170 -0.000 0.000 0.310 115 I C -0.797 175.364 176.117 0.073 0.000 1.063 115 I CA -1.147 60.190 61.300 0.062 0.000 1.033 115 I CB 1.768 39.788 38.000 0.033 0.000 1.230 115 I HN 0.663 nan 8.210 nan 0.000 0.447 116 K N 2.583 123.027 120.400 0.073 0.000 2.297 116 K HA 0.259 4.578 4.320 -0.000 0.000 0.286 116 K C -0.425 176.203 176.600 0.046 0.000 1.053 116 K CA -0.469 55.856 56.287 0.063 0.000 0.940 116 K CB 0.686 33.226 32.500 0.066 0.000 1.019 116 K HN 0.517 nan 8.250 nan 0.000 0.475 117 K N 1.949 122.372 120.400 0.039 0.000 2.569 117 K HA -0.129 4.191 4.320 -0.000 0.000 0.280 117 K C 0.846 177.461 176.600 0.026 0.000 0.984 117 K CA 1.223 57.528 56.287 0.030 0.000 1.064 117 K CB 0.031 32.547 32.500 0.026 0.000 0.866 117 K HN 0.999 nan 8.250 nan 0.000 0.492 118 G N 2.030 110.843 108.800 0.021 0.000 2.176 118 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 118 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 118 G C 0.208 175.118 174.900 0.017 0.000 0.979 118 G CA 0.267 45.378 45.100 0.017 0.000 0.641 118 G HN 0.585 nan 8.290 nan 0.000 0.530 119 T N 2.744 117.310 114.554 0.019 0.000 2.870 119 T HA 0.448 4.798 4.350 -0.000 0.000 0.300 119 T C -1.606 173.098 174.700 0.006 0.000 0.989 119 T CA -0.152 61.958 62.100 0.017 0.000 1.139 119 T CB 1.410 70.291 68.868 0.022 0.000 0.920 119 T HN 0.081 nan 8.240 nan 0.000 0.537 120 P HA 0.246 nan 4.420 nan 0.000 0.238 120 P C -0.767 176.525 177.300 -0.014 0.000 1.714 120 P CA 0.047 63.145 63.100 -0.004 0.000 0.908 120 P CB -0.299 31.399 31.700 -0.003 0.000 1.893 121 I N 0.404 120.965 120.570 -0.016 0.000 2.498 121 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 121 I C 1.103 177.206 176.117 -0.023 0.000 1.032 121 I CA -0.704 60.578 61.300 -0.031 0.000 1.073 121 I CB 1.802 39.773 38.000 -0.049 0.000 1.251 121 I HN 0.013 nan 8.210 nan 0.000 0.426 122 E N 3.516 123.702 120.200 -0.025 0.000 2.572 122 E HA 0.362 4.712 4.350 -0.000 0.000 0.220 122 E C 0.405 176.997 176.600 -0.015 0.000 0.945 122 E CA 0.527 56.918 56.400 -0.015 0.000 1.070 122 E CB 0.715 30.409 29.700 -0.010 0.000 1.090 122 E HN 0.720 nan 8.360 nan 0.000 0.506 123 S N -3.097 112.588 115.700 -0.025 0.000 2.587 123 S HA 0.657 5.127 4.470 -0.000 0.000 0.269 123 S C 1.212 175.797 174.600 -0.025 0.000 1.154 123 S CA 0.064 58.258 58.200 -0.011 0.000 0.824 123 S CB 1.071 64.272 63.200 0.001 0.000 1.118 123 S HN 0.883 nan 8.310 nan 0.000 0.462 124 A N 0.821 123.658 122.820 0.027 0.000 1.972 124 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 124 A C 2.201 179.810 177.584 0.041 0.000 1.169 124 A CA 2.317 54.391 52.037 0.062 0.000 0.635 124 A CB -1.888 17.271 19.000 0.265 0.000 0.810 124 A HN 1.387 nan 8.150 nan 0.000 0.446 125 E N 0.498 120.720 120.200 0.037 0.000 2.012 125 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 125 E C 1.669 178.249 176.600 -0.034 0.000 1.007 125 E CA 1.607 58.009 56.400 0.003 0.000 0.816 125 E CB -1.133 28.564 29.700 -0.004 0.000 0.762 125 E HN 0.611 nan 8.360 nan 0.000 0.451 126 D N 0.523 120.898 120.400 -0.042 0.000 2.204 126 D HA -0.202 4.438 4.640 -0.000 0.000 0.189 126 D C 2.117 178.354 176.300 -0.104 0.000 1.006 126 D CA 1.614 55.578 54.000 -0.060 0.000 0.855 126 D CB -0.557 40.210 40.800 -0.055 0.000 0.946 126 D HN 0.400 nan 8.370 nan 0.000 0.448 127 L N 0.887 122.002 121.223 -0.179 0.000 1.997 127 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 127 L C 2.614 179.320 176.870 -0.274 0.000 1.074 127 L CA 1.851 56.481 54.840 -0.350 0.000 0.763 127 L CB -0.706 40.949 42.059 -0.673 0.000 0.890 127 L HN 0.127 nan 8.230 nan 0.000 0.434 128 S N -0.969 114.636 115.700 -0.159 0.000 2.442 128 S HA -0.194 4.276 4.470 -0.000 0.000 0.236 128 S C 1.643 176.232 174.600 -0.018 0.000 1.007 128 S CA 0.954 59.139 58.200 -0.026 0.000 0.965 128 S CB -0.300 62.926 63.200 0.044 0.000 0.773 128 S HN 0.408 nan 8.310 nan 0.000 0.504 129 K N 0.920 121.295 120.400 -0.041 0.000 2.437 129 K HA 0.152 4.472 4.320 -0.000 0.000 0.198 129 K C 0.250 176.831 176.600 -0.032 0.000 1.024 129 K CA -0.005 56.265 56.287 -0.027 0.000 1.148 129 K CB 0.223 32.707 32.500 -0.026 0.000 0.860 129 K HN 0.714 nan 8.250 nan 0.000 0.515 130 Q N -3.105 116.667 119.800 -0.047 0.000 2.626 130 Q HA 0.467 4.807 4.340 -0.000 0.000 0.300 130 Q C 0.229 176.193 176.000 -0.059 0.000 0.988 130 Q CA -0.621 55.157 55.803 -0.043 0.000 0.761 130 Q CB 0.838 29.551 28.738 -0.041 0.000 1.494 130 Q HN -0.048 nan 8.270 nan 0.000 0.439 131 T N -1.916 112.612 114.554 -0.043 0.000 2.993 131 T HA 0.398 4.748 4.350 -0.000 0.000 0.260 131 T C 1.422 176.113 174.700 -0.015 0.000 0.939 131 T CA 0.784 62.854 62.100 -0.050 0.000 0.886 131 T CB -0.318 68.538 68.868 -0.019 0.000 1.209 131 T HN 0.653 nan 8.240 nan 0.000 0.518 132 E N 1.117 121.317 120.200 -0.000 0.000 2.106 132 E HA 0.254 4.604 4.350 -0.000 0.000 0.192 132 E C 0.921 177.544 176.600 0.038 0.000 0.984 132 E CA 0.774 57.186 56.400 0.019 0.000 0.806 132 E CB -0.548 29.162 29.700 0.015 0.000 0.750 132 E HN 0.786 nan 8.360 nan 0.000 0.458 133 I N 0.904 121.497 120.570 0.038 0.000 2.307 133 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 133 I C 0.427 176.625 176.117 0.134 0.000 1.021 133 I CA -0.979 60.365 61.300 0.075 0.000 1.224 133 I CB 1.388 39.415 38.000 0.046 0.000 1.376 133 I HN 0.305 nan 8.210 nan 0.000 0.470 134 A N 7.150 130.069 122.820 0.165 0.000 2.332 134 A HA 0.675 4.995 4.320 -0.000 0.000 0.258 134 A C -0.855 176.827 177.584 0.164 0.000 1.087 134 A CA 0.036 52.184 52.037 0.186 0.000 0.802 134 A CB 0.417 19.577 19.000 0.267 0.000 1.042 134 A HN 0.726 nan 8.150 nan 0.000 0.489 135 Y N -2.214 118.091 120.300 0.008 0.000 2.521 135 Y HA 0.697 5.247 4.550 -0.000 0.000 0.332 135 Y C -0.039 175.790 175.900 -0.118 0.000 1.121 135 Y CA -0.527 57.416 58.100 -0.263 0.000 1.037 135 Y CB 0.591 38.921 38.460 -0.216 0.000 1.330 135 Y HN 1.064 nan 8.280 nan 0.000 0.452 136 G N 0.302 109.063 108.800 -0.065 0.000 2.911 136 G HA2 0.748 4.708 3.960 -0.000 0.000 0.299 136 G HA3 0.748 4.708 3.960 -0.000 0.000 0.299 136 G C -1.148 173.887 174.900 0.225 0.000 1.283 136 G CA -0.467 44.646 45.100 0.022 0.000 0.805 136 G HN 1.317 nan 8.290 nan 0.000 0.548 137 T N -2.870 111.928 114.554 0.407 0.000 2.762 137 T HA 0.553 4.903 4.350 -0.000 0.000 0.301 137 T C -1.007 174.047 174.700 0.590 0.000 1.299 137 T CA -0.617 61.706 62.100 0.373 0.000 1.005 137 T CB 1.391 70.433 68.868 0.290 0.000 1.377 137 T HN 1.155 nan 8.240 nan 0.000 0.504 138 L N 2.229 123.718 121.223 0.442 0.000 2.540 138 L HA 0.353 4.693 4.340 -0.000 0.000 0.276 138 L C 0.206 177.263 176.870 0.311 0.000 1.212 138 L CA 0.443 55.530 54.840 0.411 0.000 0.893 138 L CB -0.244 41.997 42.059 0.304 0.000 1.138 138 L HN 0.785 nan 8.230 nan 0.000 0.491 139 D N 2.527 123.088 120.400 0.269 0.000 2.313 139 D HA 0.198 4.837 4.640 -0.000 0.000 0.247 139 D C 0.534 176.900 176.300 0.110 0.000 1.094 139 D CA 0.613 54.683 54.000 0.117 0.000 0.925 139 D CB 1.445 42.296 40.800 0.086 0.000 1.188 139 D HN 0.717 nan 8.370 nan 0.000 0.430 140 S N -0.340 115.388 115.700 0.047 0.000 3.482 140 S HA -0.088 4.382 4.470 -0.000 0.000 0.294 140 S C 0.266 174.941 174.600 0.125 0.000 1.244 140 S CA 0.822 59.072 58.200 0.083 0.000 0.911 140 S CB -1.303 61.969 63.200 0.119 0.000 1.070 140 S HN 0.801 nan 8.310 nan 0.000 0.614 141 G N -0.646 108.208 108.800 0.090 0.000 3.015 141 G HA2 0.635 4.595 3.960 -0.000 0.000 0.281 141 G HA3 0.635 4.595 3.960 -0.000 0.000 0.281 141 G C 0.589 175.511 174.900 0.036 0.000 1.386 141 G CA 0.374 45.508 45.100 0.057 0.000 0.959 141 G HN 0.221 nan 8.290 nan 0.000 0.522 142 S N -0.616 115.080 115.700 -0.006 0.000 2.369 142 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 142 S C 2.670 177.284 174.600 0.024 0.000 1.043 142 S CA 2.509 60.706 58.200 -0.004 0.000 1.074 142 S CB -0.528 62.635 63.200 -0.062 0.000 0.962 142 S HN 0.697 nan 8.310 nan 0.000 0.433 143 T N 1.547 116.108 114.554 0.012 0.000 2.699 143 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 143 T C 1.816 176.683 174.700 0.277 0.000 1.036 143 T CA 1.706 63.853 62.100 0.079 0.000 1.147 143 T CB -0.258 68.651 68.868 0.069 0.000 0.862 143 T HN 0.427 nan 8.240 nan 0.000 0.446 144 K N 0.607 121.139 120.400 0.221 0.000 2.057 144 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 144 K C 2.268 178.905 176.600 0.062 0.000 1.050 144 K CA 1.070 57.504 56.287 0.245 0.000 0.935 144 K CB 0.072 32.644 32.500 0.120 0.000 0.715 144 K HN 0.147 nan 8.250 nan 0.000 0.439 145 E N 0.268 120.469 120.200 0.002 0.000 2.150 145 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 145 E C 1.735 178.264 176.600 -0.119 0.000 0.985 145 E CA 0.807 57.147 56.400 -0.099 0.000 0.814 145 E CB -0.381 29.292 29.700 -0.044 0.000 0.752 145 E HN 0.378 nan 8.360 nan 0.000 0.466 146 F N 0.667 120.502 119.950 -0.191 0.000 2.126 146 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 146 F C 1.924 177.505 175.800 -0.364 0.000 1.096 146 F CA 1.342 59.162 58.000 -0.299 0.000 1.255 146 F CB -0.223 38.533 39.000 -0.406 0.000 0.997 146 F HN -0.114 nan 8.300 nan 0.000 0.479 147 F N 0.429 120.337 119.950 -0.070 0.000 2.325 147 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 147 F C 2.604 178.037 175.800 -0.611 0.000 1.090 147 F CA 1.192 59.111 58.000 -0.135 0.000 1.392 147 F CB -0.670 38.499 39.000 0.281 0.000 1.053 147 F HN -0.099 nan 8.300 nan 0.000 0.521 148 R N 0.617 120.588 120.500 -0.881 0.000 2.115 148 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 148 R C 1.460 177.342 176.300 -0.697 0.000 1.100 148 R CA 1.167 56.386 56.100 -1.468 0.000 0.980 148 R CB 0.046 29.689 30.300 -1.095 0.000 0.875 148 R HN 0.189 nan 8.270 nan 0.000 0.445 149 R N -0.581 119.643 120.500 -0.460 0.000 2.437 149 R HA 0.171 4.511 4.340 -0.000 0.000 0.257 149 R C 0.368 176.505 176.300 -0.272 0.000 0.927 149 R CA -0.121 55.802 56.100 -0.294 0.000 1.078 149 R CB 0.905 31.064 30.300 -0.236 0.000 1.161 149 R HN -0.061 nan 8.270 nan 0.000 0.529 150 S N 0.965 116.456 115.700 -0.350 0.000 2.562 150 S HA 0.048 4.518 4.470 -0.000 0.000 0.281 150 S C 0.842 175.381 174.600 -0.101 0.000 1.333 150 S CA -0.081 57.933 58.200 -0.310 0.000 1.052 150 S CB 0.570 63.538 63.200 -0.386 0.000 0.884 150 S HN 0.053 nan 8.310 nan 0.000 0.506 151 K N 3.088 123.443 120.400 -0.075 0.000 2.358 151 K HA 0.237 4.556 4.320 -0.000 0.000 0.197 151 K C -0.200 176.386 176.600 -0.023 0.000 1.025 151 K CA -0.036 56.233 56.287 -0.031 0.000 1.104 151 K CB -0.143 32.335 32.500 -0.038 0.000 0.855 151 K HN 0.519 nan 8.250 nan 0.000 0.531 152 I N 1.148 121.700 120.570 -0.029 0.000 2.588 152 I HA -0.034 4.136 4.170 -0.000 0.000 0.283 152 I C 1.696 177.733 176.117 -0.133 0.000 1.119 152 I CA 0.008 61.228 61.300 -0.134 0.000 1.419 152 I CB 0.967 38.776 38.000 -0.318 0.000 1.394 152 I HN 0.041 nan 8.210 nan 0.000 0.562 153 A N 5.985 128.720 122.820 -0.141 0.000 1.863 153 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 153 A C 2.158 179.714 177.584 -0.046 0.000 1.233 153 A CA 2.551 54.544 52.037 -0.073 0.000 0.655 153 A CB -1.157 17.797 19.000 -0.077 0.000 0.839 153 A HN 0.609 nan 8.150 nan 0.000 0.454 154 V N -0.933 118.885 119.914 -0.160 0.000 2.568 154 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 154 V C 2.265 178.512 176.094 0.254 0.000 1.072 154 V CA 2.004 64.280 62.300 -0.040 0.000 1.084 154 V CB -1.110 30.630 31.823 -0.138 0.000 0.676 154 V HN 0.534 nan 8.190 nan 0.000 0.469 155 F N 0.309 120.395 119.950 0.227 0.000 2.416 155 F HA 0.071 4.598 4.527 -0.000 0.000 0.296 155 F C 2.097 178.130 175.800 0.388 0.000 1.099 155 F CA 0.761 58.983 58.000 0.370 0.000 1.427 155 F CB -0.905 38.208 39.000 0.188 0.000 1.079 155 F HN 0.275 nan 8.300 nan 0.000 0.536 156 D N 0.389 121.025 120.400 0.392 0.000 2.194 156 D HA -0.036 4.604 4.640 -0.000 0.000 0.204 156 D C 2.329 178.834 176.300 0.342 0.000 0.964 156 D CA 1.477 55.694 54.000 0.362 0.000 0.846 156 D CB 0.124 41.056 40.800 0.219 0.000 0.962 156 D HN 0.138 nan 8.370 nan 0.000 0.490 157 K N 0.280 120.843 120.400 0.271 0.000 2.057 157 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 157 K C 2.075 178.848 176.600 0.289 0.000 1.050 157 K CA 1.463 57.883 56.287 0.221 0.000 0.935 157 K CB -0.984 31.609 32.500 0.154 0.000 0.715 157 K HN 0.239 nan 8.250 nan 0.000 0.439 158 M N -1.140 118.690 119.600 0.384 0.000 2.159 158 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 158 M C 2.320 178.857 176.300 0.395 0.000 1.063 158 M CA 1.529 57.093 55.300 0.441 0.000 1.110 158 M CB -0.119 32.763 32.600 0.469 0.000 1.374 158 M HN 0.698 nan 8.290 nan 0.000 0.411 159 W N 0.688 122.152 121.300 0.274 0.000 2.518 159 W HA -0.097 4.563 4.660 -0.000 0.000 0.273 159 W C 1.375 177.986 176.519 0.152 0.000 1.247 159 W CA 1.335 58.810 57.345 0.216 0.000 1.288 159 W CB -0.110 29.515 29.460 0.274 0.000 1.107 159 W HN 0.141 nan 8.180 nan 0.000 0.586 160 T N 0.486 115.057 114.554 0.028 0.000 2.857 160 T HA -0.250 4.099 4.350 -0.000 0.000 0.266 160 T C 1.288 175.890 174.700 -0.165 0.000 1.048 160 T CA 1.693 63.726 62.100 -0.112 0.000 1.139 160 T CB -0.803 68.094 68.868 0.049 0.000 0.874 160 T HN 0.277 nan 8.240 nan 0.000 0.455 161 Y N 2.195 122.400 120.300 -0.159 0.000 2.036 161 Y HA -0.189 4.361 4.550 -0.000 0.000 0.273 161 Y C 2.340 178.025 175.900 -0.359 0.000 1.135 161 Y CA 1.388 59.361 58.100 -0.212 0.000 1.106 161 Y CB -0.655 37.705 38.460 -0.167 0.000 0.976 161 Y HN 0.045 nan 8.280 nan 0.000 0.483 162 M N 0.665 119.873 119.600 -0.653 0.000 2.113 162 M HA -0.331 4.149 4.480 -0.000 0.000 0.255 162 M C 2.370 178.204 176.300 -0.776 0.000 1.073 162 M CA 2.667 57.462 55.300 -0.841 0.000 1.091 162 M CB -0.677 31.657 32.600 -0.442 0.000 1.309 162 M HN 0.432 nan 8.290 nan 0.000 0.407 163 R N 0.178 120.150 120.500 -0.880 0.000 2.193 163 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 163 R C 1.692 177.757 176.300 -0.392 0.000 1.110 163 R CA 1.801 57.472 56.100 -0.715 0.000 0.988 163 R CB -0.489 29.151 30.300 -1.100 0.000 0.871 163 R HN 0.448 nan 8.270 nan 0.000 0.458 164 S N 0.495 115.938 115.700 -0.429 0.000 2.526 164 S HA 0.472 4.942 4.470 -0.000 0.000 0.220 164 S C 0.843 175.256 174.600 -0.312 0.000 1.017 164 S CA 0.005 58.032 58.200 -0.289 0.000 0.930 164 S CB 0.505 63.571 63.200 -0.223 0.000 0.856 164 S HN 0.509 nan 8.310 nan 0.000 0.497 165 A N 1.418 123.937 122.820 -0.503 0.000 2.425 165 A HA 0.592 4.912 4.320 -0.000 0.000 0.249 165 A C -0.020 177.383 177.584 -0.303 0.000 1.084 165 A CA 0.068 51.807 52.037 -0.497 0.000 0.781 165 A CB 0.285 18.739 19.000 -0.910 0.000 1.019 165 A HN 0.279 nan 8.150 nan 0.000 0.490 166 E N 1.551 121.633 120.200 -0.197 0.000 2.308 166 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 166 E C -2.514 174.031 176.600 -0.091 0.000 0.890 166 E CA -1.341 54.985 56.400 -0.125 0.000 0.754 166 E CB 1.396 31.044 29.700 -0.085 0.000 1.207 166 E HN 0.634 nan 8.360 nan 0.000 0.426 167 P HA 0.074 nan 4.420 nan 0.000 0.272 167 P C -0.070 177.164 177.300 -0.109 0.000 1.240 167 P CA -0.397 62.659 63.100 -0.074 0.000 0.791 167 P CB 0.470 32.133 31.700 -0.061 0.000 0.978 168 S N -0.217 115.435 115.700 -0.081 0.000 2.561 168 S HA 0.013 4.483 4.470 -0.000 0.000 0.294 168 S C 1.005 175.509 174.600 -0.160 0.000 1.294 168 S CA -0.111 58.034 58.200 -0.092 0.000 1.055 168 S CB -0.123 63.107 63.200 0.049 0.000 0.819 168 S HN 0.365 nan 8.310 nan 0.000 0.503 169 V N 2.899 122.593 119.914 -0.366 0.000 3.542 169 V HA 0.482 4.601 4.120 -0.000 0.000 0.296 169 V C -0.201 175.775 176.094 -0.196 0.000 1.364 169 V CA -0.314 61.842 62.300 -0.241 0.000 1.118 169 V CB -0.993 30.611 31.823 -0.365 0.000 0.972 169 V HN 0.576 nan 8.190 nan 0.000 0.430 170 F N 1.669 121.687 119.950 0.112 0.000 2.404 170 F HA 0.739 5.266 4.527 -0.000 0.000 0.339 170 F C 0.341 176.220 175.800 0.131 0.000 1.105 170 F CA -1.004 57.089 58.000 0.156 0.000 1.087 170 F CB 1.707 40.779 39.000 0.120 0.000 1.143 170 F HN 0.055 nan 8.300 nan 0.000 0.491 171 V N 0.127 120.266 119.914 0.375 0.000 3.096 171 V HA 0.859 4.979 4.120 -0.000 0.000 0.319 171 V C 0.604 176.825 176.094 0.211 0.000 1.103 171 V CA -0.564 61.864 62.300 0.213 0.000 1.016 171 V CB 1.121 33.020 31.823 0.126 0.000 1.090 171 V HN 0.802 nan 8.190 nan 0.000 0.449 172 R N 0.512 121.097 120.500 0.140 0.000 2.112 172 R HA 0.400 4.740 4.340 -0.000 0.000 0.216 172 R C 1.213 177.606 176.300 0.155 0.000 1.080 172 R CA 1.381 57.560 56.100 0.133 0.000 0.996 172 R CB -0.950 29.402 30.300 0.088 0.000 0.902 172 R HN 1.270 nan 8.270 nan 0.000 0.449 173 T N -5.092 109.548 114.554 0.143 0.000 2.903 173 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 173 T C 0.804 175.609 174.700 0.175 0.000 1.093 173 T CA 0.206 62.406 62.100 0.166 0.000 1.002 173 T CB 1.789 70.725 68.868 0.113 0.000 1.127 173 T HN 0.035 nan 8.240 nan 0.000 0.488 174 T N 1.373 116.072 114.554 0.242 0.000 2.778 174 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 174 T C 2.314 177.099 174.700 0.142 0.000 1.050 174 T CA 1.713 63.979 62.100 0.276 0.000 1.137 174 T CB -0.701 68.361 68.868 0.323 0.000 0.860 174 T HN 0.860 nan 8.240 nan 0.000 0.468 175 A N 1.384 124.270 122.820 0.109 0.000 1.898 175 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 175 A C 2.236 179.820 177.584 0.000 0.000 1.181 175 A CA 1.695 53.771 52.037 0.065 0.000 0.620 175 A CB -0.512 18.528 19.000 0.066 0.000 0.819 175 A HN 0.613 nan 8.150 nan 0.000 0.442 176 E N -0.260 119.932 120.200 -0.014 0.000 2.208 176 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 176 E C 1.947 178.442 176.600 -0.175 0.000 0.988 176 E CA 0.849 57.211 56.400 -0.062 0.000 0.828 176 E CB -0.362 29.323 29.700 -0.025 0.000 0.763 176 E HN 0.491 nan 8.360 nan 0.000 0.478 177 G N 1.063 109.676 108.800 -0.312 0.000 2.453 177 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 177 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 177 G C 1.647 176.247 174.900 -0.501 0.000 1.201 177 G CA 1.034 45.626 45.100 -0.846 0.000 0.784 177 G HN 0.218 nan 8.290 nan 0.000 0.545 178 V N 1.804 121.564 119.914 -0.257 0.000 2.332 178 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 178 V C 3.351 179.438 176.094 -0.013 0.000 1.055 178 V CA 2.142 64.430 62.300 -0.020 0.000 1.038 178 V CB -0.965 30.901 31.823 0.071 0.000 0.651 178 V HN 0.503 nan 8.190 nan 0.000 0.450 179 A N -0.177 122.616 122.820 -0.044 0.000 1.902 179 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 179 A C 2.412 179.966 177.584 -0.051 0.000 1.181 179 A CA 2.121 54.138 52.037 -0.033 0.000 0.623 179 A CB -0.574 18.402 19.000 -0.038 0.000 0.818 179 A HN 0.492 nan 8.150 nan 0.000 0.443 180 R N -0.494 119.938 120.500 -0.113 0.000 2.081 180 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 180 R C 1.975 178.262 176.300 -0.021 0.000 1.131 180 R CA 1.597 57.589 56.100 -0.180 0.000 0.960 180 R CB -0.426 29.598 30.300 -0.459 0.000 0.856 180 R HN 0.313 nan 8.270 nan 0.000 0.436 181 V N 1.081 121.081 119.914 0.143 0.000 2.252 181 V HA -0.313 3.806 4.120 -0.000 0.000 0.249 181 V C 2.410 178.580 176.094 0.126 0.000 1.056 181 V CA 2.199 64.646 62.300 0.246 0.000 1.022 181 V CB -0.523 31.436 31.823 0.227 0.000 0.641 181 V HN 0.415 nan 8.190 nan 0.000 0.445 182 R N 0.404 120.948 120.500 0.074 0.000 2.083 182 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 182 R C 2.470 178.791 176.300 0.034 0.000 1.137 182 R CA 2.095 58.224 56.100 0.049 0.000 0.951 182 R CB -0.521 29.798 30.300 0.033 0.000 0.851 182 R HN 0.583 nan 8.270 nan 0.000 0.434 183 K N 0.324 120.733 120.400 0.016 0.000 2.432 183 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 183 K C 1.719 178.326 176.600 0.011 0.000 1.038 183 K CA 1.249 57.538 56.287 0.003 0.000 0.986 183 K CB -0.105 32.382 32.500 -0.022 0.000 0.782 183 K HN 0.081 nan 8.250 nan 0.000 0.485 184 S N 0.266 115.986 115.700 0.033 0.000 2.631 184 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 184 S C 0.176 174.813 174.600 0.062 0.000 0.958 184 S CA 0.115 58.346 58.200 0.051 0.000 0.920 184 S CB -0.138 63.127 63.200 0.108 0.000 0.776 184 S HN 0.623 nan 8.310 nan 0.000 0.517 185 K N 0.020 120.450 120.400 0.050 0.000 3.020 185 K HA -0.231 4.089 4.320 -0.000 0.000 0.266 185 K C 0.715 177.345 176.600 0.051 0.000 1.067 185 K CA 0.419 56.732 56.287 0.043 0.000 0.780 185 K CB -1.826 30.693 32.500 0.032 0.000 1.220 185 K HN 0.583 nan 8.250 nan 0.000 0.483 186 G N -0.325 108.517 108.800 0.070 0.000 2.144 186 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 186 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 186 G C 0.243 175.190 174.900 0.080 0.000 0.988 186 G CA 0.263 45.404 45.100 0.069 0.000 0.659 186 G HN 0.134 nan 8.290 nan 0.000 0.522 187 K N -0.555 119.909 120.400 0.107 0.000 2.514 187 K HA 0.365 4.685 4.320 -0.000 0.000 0.207 187 K C -0.574 176.153 176.600 0.213 0.000 1.035 187 K CA -0.441 55.919 56.287 0.121 0.000 1.113 187 K CB 0.576 33.133 32.500 0.095 0.000 0.846 187 K HN 0.539 nan 8.250 nan 0.000 0.491 188 Y N 0.463 120.804 120.300 0.068 0.000 2.330 188 Y HA 0.465 5.015 4.550 0.000 0.000 0.324 188 Y C -1.238 174.736 175.900 0.125 0.000 1.093 188 Y CA -1.158 57.000 58.100 0.096 0.000 1.103 188 Y CB 1.196 39.697 38.460 0.067 0.000 1.183 188 Y HN 0.068 nan 8.280 nan 0.000 0.433 189 A N 4.720 127.378 122.820 -0.269 0.000 2.295 189 A HA 0.625 4.945 4.320 -0.000 0.000 0.318 189 A C -2.197 175.137 177.584 -0.417 0.000 1.134 189 A CA -0.437 51.480 52.037 -0.200 0.000 0.827 189 A CB 0.623 19.561 19.000 -0.104 0.000 1.136 189 A HN 0.706 nan 8.150 nan 0.000 0.493 190 Y N 1.492 121.649 120.300 -0.238 0.000 2.350 190 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 190 Y C -0.881 175.022 175.900 0.004 0.000 0.961 190 Y CA -1.168 56.865 58.100 -0.111 0.000 1.100 190 Y CB 1.163 39.690 38.460 0.112 0.000 1.179 190 Y HN 0.587 nan 8.280 nan 0.000 0.454 191 L N 7.649 128.672 121.223 -0.334 0.000 2.350 191 L HA 0.679 5.019 4.340 -0.000 0.000 0.275 191 L C -0.444 176.120 176.870 -0.511 0.000 1.099 191 L CA -0.686 53.996 54.840 -0.264 0.000 0.808 191 L CB 1.105 43.148 42.059 -0.027 0.000 1.149 191 L HN 0.770 nan 8.230 nan 0.000 0.442 192 L N -0.387 120.665 121.223 -0.285 0.000 3.133 192 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 192 L C -1.340 175.472 176.870 -0.098 0.000 1.009 192 L CA -1.044 53.654 54.840 -0.236 0.000 0.982 192 L CB 1.803 43.700 42.059 -0.271 0.000 1.530 192 L HN 0.440 nan 8.230 nan 0.000 0.394 193 E N 0.673 120.856 120.200 -0.029 0.000 2.373 193 E HA 0.177 4.527 4.350 -0.000 0.000 0.267 193 E C 0.739 177.368 176.600 0.048 0.000 1.032 193 E CA 0.425 56.819 56.400 -0.010 0.000 0.889 193 E CB 1.512 31.243 29.700 0.051 0.000 0.984 193 E HN 0.713 nan 8.360 nan 0.000 0.425 194 S N 1.499 117.194 115.700 -0.008 0.000 2.368 194 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 194 S C 2.003 176.666 174.600 0.106 0.000 1.029 194 S CA 1.665 59.878 58.200 0.022 0.000 0.988 194 S CB -0.758 62.416 63.200 -0.045 0.000 0.838 194 S HN 0.715 nan 8.310 nan 0.000 0.462 195 T N 0.451 115.065 114.554 0.100 0.000 2.699 195 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 195 T C 1.840 176.861 174.700 0.534 0.000 1.036 195 T CA 1.661 63.887 62.100 0.209 0.000 1.147 195 T CB -0.626 68.391 68.868 0.249 0.000 0.862 195 T HN 0.367 nan 8.240 nan 0.000 0.446 196 M N 1.106 120.968 119.600 0.437 0.000 2.098 196 M HA 0.014 4.494 4.480 -0.000 0.000 0.262 196 M C 2.637 179.159 176.300 0.370 0.000 1.072 196 M CA 1.363 56.916 55.300 0.421 0.000 1.133 196 M CB -0.404 32.415 32.600 0.365 0.000 1.344 196 M HN 0.193 nan 8.290 nan 0.000 0.414 197 N N 0.732 119.596 118.700 0.273 0.000 2.060 197 N HA -0.221 4.519 4.740 -0.000 0.000 0.195 197 N C 1.353 177.001 175.510 0.230 0.000 1.028 197 N CA 1.924 55.105 53.050 0.219 0.000 0.861 197 N CB -0.149 38.424 38.487 0.144 0.000 1.029 197 N HN 0.404 nan 8.380 nan 0.000 0.428 198 E N -1.397 118.966 120.200 0.272 0.000 2.153 198 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 198 E C 1.696 178.504 176.600 0.347 0.000 0.988 198 E CA 0.991 57.572 56.400 0.301 0.000 0.811 198 E CB -0.255 29.635 29.700 0.318 0.000 0.746 198 E HN 0.529 nan 8.360 nan 0.000 0.466 199 Y N 1.045 121.504 120.300 0.266 0.000 2.242 199 Y HA -0.178 4.371 4.550 -0.000 0.000 0.291 199 Y C 1.853 177.754 175.900 0.002 0.000 1.137 199 Y CA 1.081 59.183 58.100 0.003 0.000 1.181 199 Y CB 0.107 38.398 38.460 -0.283 0.000 0.989 199 Y HN -0.040 nan 8.280 nan 0.000 0.527 200 I N 0.747 121.336 120.570 0.032 0.000 2.233 200 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 200 I C 2.307 178.386 176.117 -0.064 0.000 1.093 200 I CA 1.453 62.721 61.300 -0.053 0.000 1.380 200 I CB -1.547 36.519 38.000 0.110 0.000 1.067 200 I HN 0.339 nan 8.210 nan 0.000 0.413 201 E N 0.682 120.898 120.200 0.026 0.000 2.370 201 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 201 E C 0.900 177.501 176.600 0.002 0.000 1.037 201 E CA 1.112 57.535 56.400 0.039 0.000 0.845 201 E CB 0.232 29.988 29.700 0.093 0.000 0.753 201 E HN 0.510 nan 8.360 nan 0.000 0.507 202 Q N -0.075 119.681 119.800 -0.073 0.000 2.135 202 Q HA 0.157 4.497 4.340 -0.000 0.000 0.231 202 Q C -0.556 175.341 176.000 -0.172 0.000 0.817 202 Q CA -0.021 55.733 55.803 -0.081 0.000 1.073 202 Q CB 1.014 29.740 28.738 -0.020 0.000 1.176 202 Q HN 0.011 nan 8.270 nan 0.000 0.478 203 R N 0.870 121.252 120.500 -0.197 0.000 2.637 203 R HA 0.437 4.777 4.340 -0.000 0.000 0.291 203 R C 0.057 176.308 176.300 -0.083 0.000 0.963 203 R CA -0.734 55.260 56.100 -0.176 0.000 0.901 203 R CB 1.442 31.594 30.300 -0.247 0.000 1.160 203 R HN -0.031 nan 8.270 nan 0.000 0.457 204 K N 2.393 122.761 120.400 -0.054 0.000 2.561 204 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 204 K C -1.631 174.957 176.600 -0.020 0.000 0.975 204 K CA -0.542 55.729 56.287 -0.026 0.000 1.024 204 K CB 0.236 32.726 32.500 -0.016 0.000 0.883 204 K HN 0.276 nan 8.250 nan 0.000 0.496 205 P HA 0.200 nan 4.420 nan 0.000 0.248 205 P C -0.925 176.375 177.300 0.000 0.000 1.708 205 P CA -0.337 62.761 63.100 -0.002 0.000 1.062 205 P CB -0.212 31.491 31.700 0.005 0.000 1.562 206 c N 1.123 119.720 118.600 -0.006 0.000 3.744 206 c HA -0.121 4.449 4.570 -0.000 0.000 0.290 206 c C 1.120 175.217 174.090 0.012 0.000 1.385 206 c CA 1.169 57.498 56.329 0.000 0.000 2.099 206 c CB -2.772 39.738 42.510 -0.000 0.000 1.359 206 c HN 0.548 nan 8.230 nan 0.000 0.629 207 D N -1.283 119.128 120.400 0.018 0.000 2.520 207 D HA 0.117 4.757 4.640 -0.000 0.000 0.223 207 D C 0.424 176.746 176.300 0.036 0.000 1.186 207 D CA 0.642 54.657 54.000 0.025 0.000 0.821 207 D CB -0.032 40.782 40.800 0.024 0.000 1.072 207 D HN 0.627 nan 8.370 nan 0.000 0.518 208 T N -1.754 112.825 114.554 0.042 0.000 2.950 208 T HA 0.719 5.069 4.350 -0.000 0.000 0.288 208 T C -0.108 174.625 174.700 0.056 0.000 1.035 208 T CA -0.918 61.217 62.100 0.059 0.000 1.028 208 T CB 2.577 71.490 68.868 0.075 0.000 1.109 208 T HN 0.121 nan 8.240 nan 0.000 0.514 209 M N 1.071 120.709 119.600 0.064 0.000 2.413 209 M HA 0.427 4.907 4.480 -0.000 0.000 0.287 209 M C -1.695 174.642 176.300 0.061 0.000 1.186 209 M CA -0.769 54.565 55.300 0.057 0.000 0.927 209 M CB 2.347 34.973 32.600 0.042 0.000 1.715 209 M HN 0.744 nan 8.290 nan 0.000 0.478 210 K N 3.674 124.111 120.400 0.061 0.000 2.205 210 K HA 0.650 4.970 4.320 -0.000 0.000 0.279 210 K C -1.431 175.189 176.600 0.034 0.000 1.027 210 K CA -0.333 55.986 56.287 0.054 0.000 0.932 210 K CB 1.016 33.554 32.500 0.064 0.000 1.032 210 K HN 0.603 nan 8.250 nan 0.000 0.466 211 V N -0.090 119.837 119.914 0.022 0.000 2.962 211 V HA 0.795 4.915 4.120 -0.000 0.000 0.313 211 V C 0.309 176.405 176.094 0.004 0.000 1.099 211 V CA -0.114 62.193 62.300 0.011 0.000 0.971 211 V CB 0.726 32.552 31.823 0.005 0.000 1.028 211 V HN 1.092 nan 8.190 nan 0.000 0.430 212 G N 1.866 110.668 108.800 0.003 0.000 2.645 212 G HA2 0.285 4.245 3.960 -0.000 0.000 0.246 212 G HA3 0.285 4.245 3.960 -0.000 0.000 0.246 212 G C 0.279 175.179 174.900 -0.001 0.000 1.322 212 G CA 0.146 45.247 45.100 0.002 0.000 0.898 212 G HN 2.148 nan 8.290 nan 0.000 0.573 213 G N -0.717 108.083 108.800 0.000 0.000 2.488 213 G HA2 0.562 4.522 3.960 -0.000 0.000 0.318 213 G HA3 0.562 4.522 3.960 -0.000 0.000 0.318 213 G C -0.116 174.769 174.900 -0.024 0.000 1.188 213 G CA -0.143 44.952 45.100 -0.010 0.000 0.944 213 G HN 0.844 nan 8.290 nan 0.000 0.495 214 N N -0.533 118.137 118.700 -0.049 0.000 2.518 214 N HA 0.109 4.849 4.740 -0.000 0.000 0.266 214 N C 0.624 176.080 175.510 -0.091 0.000 1.196 214 N CA -0.509 52.485 53.050 -0.093 0.000 0.947 214 N CB 1.499 39.912 38.487 -0.124 0.000 1.098 214 N HN 0.140 nan 8.380 nan 0.000 0.450 215 L N 0.843 121.970 121.223 -0.160 0.000 2.627 215 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 215 L C 0.493 177.241 176.870 -0.202 0.000 1.150 215 L CA 0.515 55.276 54.840 -0.132 0.000 0.917 215 L CB -1.185 40.697 42.059 -0.295 0.000 1.104 215 L HN 0.663 nan 8.230 nan 0.000 0.445 216 D N -4.289 115.975 120.400 -0.228 0.000 2.893 216 D HA 0.194 4.834 4.640 -0.000 0.000 0.346 216 D C -0.962 175.225 176.300 -0.187 0.000 1.402 216 D CA -0.555 53.324 54.000 -0.202 0.000 0.815 216 D CB 0.848 41.412 40.800 -0.393 0.000 1.403 216 D HN -0.285 nan 8.370 nan 0.000 0.484 217 S N -0.911 114.689 115.700 -0.167 0.000 2.575 217 S HA 0.721 5.191 4.470 -0.000 0.000 0.278 217 S C -0.919 173.568 174.600 -0.189 0.000 1.139 217 S CA -0.779 57.320 58.200 -0.168 0.000 0.954 217 S CB 1.597 64.725 63.200 -0.120 0.000 1.054 217 S HN 0.682 nan 8.310 nan 0.000 0.483 218 K N 0.827 121.084 120.400 -0.238 0.000 2.597 218 K HA 0.771 5.091 4.320 -0.000 0.000 0.278 218 K C -0.687 175.706 176.600 -0.345 0.000 0.984 218 K CA -1.286 54.843 56.287 -0.263 0.000 0.775 218 K CB 0.678 33.022 32.500 -0.261 0.000 1.465 218 K HN 0.681 nan 8.250 nan 0.000 0.351 219 G N -0.147 108.424 108.800 -0.383 0.000 2.690 219 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 219 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 219 G C -2.003 172.613 174.900 -0.473 0.000 1.399 219 G CA -0.573 44.247 45.100 -0.466 0.000 0.890 219 G HN 0.270 nan 8.290 nan 0.000 0.485 220 Y N 0.016 119.979 120.300 -0.562 0.000 2.308 220 Y HA 0.637 5.187 4.550 -0.000 0.000 0.329 220 Y C 0.943 176.385 175.900 -0.763 0.000 1.111 220 Y CA -0.899 56.784 58.100 -0.695 0.000 1.179 220 Y CB 1.936 39.826 38.460 -0.950 0.000 1.201 220 Y HN 0.659 nan 8.280 nan 0.000 0.483 221 G N 2.904 111.626 108.800 -0.129 0.000 2.482 221 G HA2 0.613 4.573 3.960 -0.000 0.000 0.317 221 G HA3 0.613 4.573 3.960 -0.000 0.000 0.317 221 G C -1.102 174.106 174.900 0.513 0.000 1.241 221 G CA -0.882 44.324 45.100 0.178 0.000 0.967 221 G HN 0.585 nan 8.290 nan 0.000 0.482 222 I N 1.484 122.357 120.570 0.505 0.000 2.471 222 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 222 I C 0.781 177.019 176.117 0.202 0.000 1.079 222 I CA -0.007 61.487 61.300 0.324 0.000 1.398 222 I CB 1.397 39.521 38.000 0.207 0.000 1.403 222 I HN 0.487 nan 8.210 nan 0.000 0.530 223 A N 5.289 128.142 122.820 0.055 0.000 2.318 223 A HA 0.781 5.100 4.320 -0.000 0.000 0.324 223 A C -0.046 177.420 177.584 -0.196 0.000 1.170 223 A CA -0.426 51.480 52.037 -0.217 0.000 0.810 223 A CB 0.931 19.654 19.000 -0.461 0.000 1.198 223 A HN 0.715 nan 8.150 nan 0.000 0.484 224 T N -0.018 114.402 114.554 -0.224 0.000 2.910 224 T HA 0.791 5.141 4.350 -0.000 0.000 0.287 224 T C -3.117 171.447 174.700 -0.225 0.000 1.050 224 T CA -2.286 59.702 62.100 -0.186 0.000 1.011 224 T CB 1.388 70.177 68.868 -0.132 0.000 1.195 224 T HN 0.288 nan 8.240 nan 0.000 0.540 225 P HA 0.327 nan 4.420 nan 0.000 0.271 225 P C -0.566 176.631 177.300 -0.171 0.000 1.218 225 P CA -0.530 62.452 63.100 -0.196 0.000 0.780 225 P CB 0.332 31.937 31.700 -0.158 0.000 0.901 226 K N 2.072 122.366 120.400 -0.176 0.000 2.491 226 K HA 0.223 4.543 4.320 -0.000 0.000 0.279 226 K C 1.362 177.902 176.600 -0.099 0.000 1.026 226 K CA 1.594 57.799 56.287 -0.137 0.000 1.070 226 K CB -1.177 31.245 32.500 -0.131 0.000 0.887 226 K HN 0.709 nan 8.250 nan 0.000 0.481 227 G N 2.397 111.149 108.800 -0.079 0.000 2.166 227 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 227 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 227 G C 0.259 175.122 174.900 -0.061 0.000 0.986 227 G CA 0.715 45.780 45.100 -0.060 0.000 0.683 227 G HN 0.835 nan 8.290 nan 0.000 0.527 228 S N -0.248 115.406 115.700 -0.077 0.000 2.569 228 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 228 S C 2.006 176.571 174.600 -0.059 0.000 1.353 228 S CA 0.987 59.142 58.200 -0.076 0.000 1.023 228 S CB 0.991 64.132 63.200 -0.097 0.000 0.876 228 S HN 1.595 nan 8.310 nan 0.000 0.540 229 S N 3.826 119.493 115.700 -0.055 0.000 2.406 229 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 229 S C 1.993 176.573 174.600 -0.033 0.000 1.030 229 S CA 0.626 58.803 58.200 -0.038 0.000 0.958 229 S CB -0.866 62.314 63.200 -0.033 0.000 0.811 229 S HN 0.711 nan 8.310 nan 0.000 0.489 230 L N 1.941 123.130 121.223 -0.056 0.000 2.051 230 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 230 L C 2.948 179.811 176.870 -0.012 0.000 1.076 230 L CA 1.338 56.152 54.840 -0.044 0.000 0.758 230 L CB -1.601 40.393 42.059 -0.109 0.000 0.890 230 L HN 0.571 nan 8.230 nan 0.000 0.433 231 G N 0.342 109.124 108.800 -0.030 0.000 2.808 231 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.225 231 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.225 231 G C 1.261 176.166 174.900 0.007 0.000 1.210 231 G CA 1.711 46.801 45.100 -0.017 0.000 0.777 231 G HN 0.435 nan 8.290 nan 0.000 0.640 232 N N 1.233 119.937 118.700 0.007 0.000 2.036 232 N HA -0.073 4.667 4.740 -0.000 0.000 0.195 232 N C 2.470 177.998 175.510 0.030 0.000 1.037 232 N CA 2.495 55.555 53.050 0.017 0.000 0.855 232 N CB -0.676 37.819 38.487 0.013 0.000 1.033 232 N HN 0.402 nan 8.380 nan 0.000 0.423 233 A N -0.041 122.804 122.820 0.040 0.000 1.877 233 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 233 A C 2.569 180.194 177.584 0.069 0.000 1.186 233 A CA 1.737 53.811 52.037 0.062 0.000 0.620 233 A CB -1.087 17.966 19.000 0.089 0.000 0.822 233 A HN 0.189 nan 8.150 nan 0.000 0.443 234 V N 0.979 120.940 119.914 0.077 0.000 2.282 234 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 234 V C 2.531 178.658 176.094 0.054 0.000 1.057 234 V CA 2.499 64.845 62.300 0.077 0.000 1.032 234 V CB -1.040 30.825 31.823 0.070 0.000 0.645 234 V HN 0.734 nan 8.190 nan 0.000 0.447 235 N N 0.183 118.912 118.700 0.049 0.000 2.018 235 N HA -0.185 4.554 4.740 -0.000 0.000 0.196 235 N C 1.701 177.232 175.510 0.035 0.000 1.043 235 N CA 2.082 55.161 53.050 0.049 0.000 0.856 235 N CB -0.496 38.015 38.487 0.040 0.000 1.042 235 N HN 0.431 nan 8.380 nan 0.000 0.423 236 L N 0.104 121.344 121.223 0.027 0.000 1.990 236 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 236 L C 2.478 179.343 176.870 -0.009 0.000 1.072 236 L CA 1.539 56.387 54.840 0.014 0.000 0.755 236 L CB -0.823 41.247 42.059 0.020 0.000 0.889 236 L HN 0.226 nan 8.230 nan 0.000 0.432 237 A N -0.289 122.526 122.820 -0.009 0.000 1.927 237 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 237 A C 2.329 179.856 177.584 -0.096 0.000 1.185 237 A CA 2.317 54.312 52.037 -0.070 0.000 0.639 237 A CB -0.987 17.999 19.000 -0.023 0.000 0.820 237 A HN 0.250 nan 8.150 nan 0.000 0.451 238 V N -0.052 119.849 119.914 -0.022 0.000 2.307 238 V HA -0.205 3.914 4.120 -0.000 0.000 0.245 238 V C 2.518 178.614 176.094 0.003 0.000 1.045 238 V CA 1.618 63.923 62.300 0.009 0.000 1.024 238 V CB -0.679 31.197 31.823 0.088 0.000 0.651 238 V HN 0.496 nan 8.190 nan 0.000 0.449 239 L N 0.020 121.245 121.223 0.003 0.000 2.012 239 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 239 L C 2.429 179.283 176.870 -0.027 0.000 1.073 239 L CA 2.089 56.928 54.840 -0.001 0.000 0.748 239 L CB -1.435 40.626 42.059 0.003 0.000 0.891 239 L HN 0.369 nan 8.230 nan 0.000 0.431 240 K N 0.172 120.534 120.400 -0.063 0.000 2.001 240 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 240 K C 2.188 178.714 176.600 -0.123 0.000 1.050 240 K CA 1.430 57.655 56.287 -0.103 0.000 0.934 240 K CB -0.444 31.951 32.500 -0.176 0.000 0.718 240 K HN 0.153 nan 8.250 nan 0.000 0.443 241 L N 0.278 121.395 121.223 -0.176 0.000 1.990 241 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 241 L C 2.605 179.456 176.870 -0.033 0.000 1.072 241 L CA 1.874 56.639 54.840 -0.126 0.000 0.755 241 L CB -0.966 41.020 42.059 -0.123 0.000 0.889 241 L HN 0.421 nan 8.230 nan 0.000 0.432 242 S N 0.014 115.713 115.700 -0.002 0.000 2.368 242 S HA -0.288 4.182 4.470 -0.000 0.000 0.226 242 S C 1.803 176.415 174.600 0.021 0.000 1.044 242 S CA 2.097 60.316 58.200 0.032 0.000 1.062 242 S CB -0.290 62.935 63.200 0.042 0.000 0.931 242 S HN 0.484 nan 8.310 nan 0.000 0.440 243 E N -0.136 120.068 120.200 0.006 0.000 2.274 243 E HA -0.035 4.314 4.350 -0.000 0.000 0.194 243 E C 2.121 178.727 176.600 0.011 0.000 0.996 243 E CA 0.717 57.122 56.400 0.008 0.000 0.840 243 E CB -0.042 29.660 29.700 0.003 0.000 0.772 243 E HN 0.513 nan 8.360 nan 0.000 0.491 244 Q N -0.679 119.125 119.800 0.005 0.000 2.482 244 Q HA 0.000 4.340 4.340 -0.000 0.000 0.209 244 Q C 1.388 177.404 176.000 0.027 0.000 0.961 244 Q CA 0.885 56.698 55.803 0.016 0.000 0.945 244 Q CB 0.836 29.582 28.738 0.014 0.000 1.012 244 Q HN 0.464 nan 8.270 nan 0.000 0.515 245 G N 0.902 109.721 108.800 0.031 0.000 2.284 245 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.247 245 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.247 245 G C 0.843 175.778 174.900 0.058 0.000 1.012 245 G CA 0.533 45.659 45.100 0.044 0.000 0.618 245 G HN 0.434 nan 8.290 nan 0.000 0.521 246 L N 0.780 122.032 121.223 0.050 0.000 2.129 246 L HA 0.089 4.429 4.340 -0.000 0.000 0.212 246 L C 2.618 179.537 176.870 0.082 0.000 1.087 246 L CA 2.509 57.383 54.840 0.056 0.000 0.757 246 L CB -0.203 41.875 42.059 0.032 0.000 0.896 246 L HN 0.465 nan 8.230 nan 0.000 0.434 247 L N -0.663 120.618 121.223 0.096 0.000 2.156 247 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 247 L C 2.688 179.693 176.870 0.224 0.000 1.095 247 L CA 1.291 56.235 54.840 0.173 0.000 0.770 247 L CB -1.314 40.858 42.059 0.189 0.000 0.914 247 L HN 0.522 nan 8.230 nan 0.000 0.439 248 D N 0.281 120.772 120.400 0.152 0.000 2.103 248 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 248 D C 2.165 178.566 176.300 0.168 0.000 0.978 248 D CA 1.320 55.403 54.000 0.139 0.000 0.829 248 D CB -0.249 40.608 40.800 0.094 0.000 0.981 248 D HN 0.270 nan 8.370 nan 0.000 0.464 249 K N -0.795 119.692 120.400 0.145 0.000 2.113 249 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 249 K C 2.078 178.798 176.600 0.199 0.000 1.047 249 K CA 1.129 57.501 56.287 0.141 0.000 0.928 249 K CB -0.158 32.403 32.500 0.101 0.000 0.716 249 K HN 0.257 nan 8.250 nan 0.000 0.446 250 L N 1.431 122.813 121.223 0.264 0.000 2.109 250 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 250 L C 2.248 179.533 176.870 0.692 0.000 1.086 250 L CA 1.632 56.717 54.840 0.408 0.000 0.760 250 L CB -0.630 41.570 42.059 0.235 0.000 0.910 250 L HN 0.137 nan 8.230 nan 0.000 0.437 251 K N -0.549 120.203 120.400 0.587 0.000 2.057 251 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 251 K C 1.936 178.763 176.600 0.379 0.000 1.049 251 K CA 1.417 57.934 56.287 0.384 0.000 0.931 251 K CB 0.021 32.522 32.500 0.002 0.000 0.714 251 K HN 0.272 nan 8.250 nan 0.000 0.440 252 N N 1.037 119.917 118.700 0.300 0.000 2.069 252 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 252 N C 1.566 177.202 175.510 0.210 0.000 1.031 252 N CA 1.311 54.534 53.050 0.288 0.000 0.852 252 N CB -0.212 38.410 38.487 0.225 0.000 1.018 252 N HN 0.277 nan 8.380 nan 0.000 0.423 253 K N -0.419 120.064 120.400 0.138 0.000 2.063 253 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 253 K C 1.375 177.823 176.600 -0.254 0.000 1.048 253 K CA 1.440 57.645 56.287 -0.137 0.000 0.928 253 K CB -0.110 32.215 32.500 -0.292 0.000 0.713 253 K HN 0.230 nan 8.250 nan 0.000 0.442 254 W N -1.519 119.912 121.300 0.219 0.000 3.107 254 W HA 0.148 4.808 4.660 -0.000 0.000 0.293 254 W C 1.745 178.191 176.519 -0.121 0.000 1.239 254 W CA -0.831 56.542 57.345 0.047 0.000 1.653 254 W CB 0.194 29.660 29.460 0.009 0.000 1.068 254 W HN 0.144 nan 8.180 nan 0.000 0.615 255 W N -1.962 119.345 121.300 0.012 0.000 2.780 255 W HA -0.013 4.647 4.660 0.000 0.000 0.272 255 W C 1.389 177.734 176.519 -0.291 0.000 1.116 255 W CA 0.828 58.014 57.345 -0.265 0.000 1.600 255 W CB -0.624 28.367 29.460 -0.782 0.000 1.086 255 W HN -0.131 nan 8.180 nan 0.000 0.584 256 Y N 0.168 120.649 120.300 0.302 0.000 2.539 256 Y HA 0.025 4.575 4.550 -0.000 0.000 0.284 256 Y C 1.977 177.924 175.900 0.079 0.000 1.134 256 Y CA 0.121 58.321 58.100 0.166 0.000 1.251 256 Y CB -1.133 37.417 38.460 0.151 0.000 1.260 256 Y HN -0.235 nan 8.280 nan 0.000 0.528 257 D N 0.544 121.055 120.400 0.185 0.000 2.228 257 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 257 D C 1.614 177.930 176.300 0.027 0.000 0.988 257 D CA 1.355 55.395 54.000 0.066 0.000 0.864 257 D CB -0.034 40.757 40.800 -0.015 0.000 0.928 257 D HN 0.289 nan 8.370 nan 0.000 0.469 258 K N 0.143 120.560 120.400 0.028 0.000 2.361 258 K HA 0.113 4.433 4.320 -0.000 0.000 0.196 258 K C 1.134 177.739 176.600 0.009 0.000 1.039 258 K CA 0.026 56.312 56.287 -0.002 0.000 1.001 258 K CB 0.218 32.721 32.500 0.004 0.000 0.795 258 K HN 0.039 nan 8.250 nan 0.000 0.495 259 G N 1.708 110.538 108.800 0.051 0.000 2.351 259 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.231 259 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.231 259 G C 0.059 174.963 174.900 0.006 0.000 1.163 259 G CA 0.147 45.272 45.100 0.041 0.000 0.861 259 G HN 0.343 nan 8.290 nan 0.000 0.500 260 E N 0.095 120.286 120.200 -0.015 0.000 2.606 260 E HA 0.106 4.456 4.350 -0.000 0.000 0.224 260 E C 0.475 177.070 176.600 -0.009 0.000 0.930 260 E CA -0.307 56.082 56.400 -0.018 0.000 1.125 260 E CB 0.644 30.321 29.700 -0.038 0.000 1.123 260 E HN 0.475 nan 8.360 nan 0.000 0.522 261 c N 0.000 118.599 118.600 -0.001 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.332 56.329 0.005 0.000 1.963 261 c CB 0.000 42.514 42.510 0.006 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568