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 1u69_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKNTICLWYD SAALEAATFY AETFPDSAVL AVHRAPGDYP SGKEGDVLTV DATA SEQUENCE EFRVXGIPCL GLNGGPAFRH SEAFSFQVAT DDQAETDRLW NAIVDNGGEE DATA SEQUENCE SACGWCRDKW GISWQITPRV LSEAIASPDR AAARRAFEAX XTXGRIDIAT DATA SEQUENCE IEKAFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.590 174.600 -0.017 0.000 1.055 3 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 3 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 4 K N 1.600 121.990 120.400 -0.015 0.000 2.057 4 K HA 0.080 4.399 4.320 -0.001 0.000 0.207 4 K C 0.341 176.930 176.600 -0.020 0.000 1.049 4 K CA 1.663 57.941 56.287 -0.016 0.000 0.931 4 K CB -0.004 32.488 32.500 -0.013 0.000 0.714 4 K HN 0.458 nan 8.250 nan 0.000 0.440 5 N N -0.391 118.297 118.700 -0.020 0.000 2.410 5 N HA 0.249 4.989 4.740 -0.001 0.000 0.287 5 N C -1.896 173.596 175.510 -0.030 0.000 1.044 5 N CA -0.365 52.670 53.050 -0.024 0.000 0.881 5 N CB 1.846 40.322 38.487 -0.019 0.000 1.405 5 N HN -0.063 nan 8.380 nan 0.000 0.490 6 T N 3.220 117.751 114.554 -0.039 0.000 2.841 6 T HA 0.464 4.814 4.350 -0.001 0.000 0.283 6 T C -0.082 174.580 174.700 -0.063 0.000 1.000 6 T CA -0.410 61.658 62.100 -0.054 0.000 0.977 6 T CB 0.822 69.656 68.868 -0.055 0.000 0.979 6 T HN 0.279 nan 8.240 nan 0.000 0.446 7 I N 2.457 122.983 120.570 -0.073 0.000 2.379 7 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 7 I C 0.459 176.516 176.117 -0.100 0.000 1.063 7 I CA -0.546 60.697 61.300 -0.095 0.000 1.351 7 I CB 0.106 38.080 38.000 -0.042 0.000 1.410 7 I HN 0.656 nan 8.210 nan 0.000 0.505 8 C N 8.314 127.554 119.300 -0.101 0.000 2.281 8 C HA 0.685 5.144 4.460 -0.001 0.000 0.325 8 C C -0.267 174.713 174.990 -0.018 0.000 1.282 8 C CA -0.677 58.325 59.018 -0.028 0.000 1.640 8 C CB -0.837 26.895 27.740 -0.013 0.000 2.288 8 C HN 0.666 nan 8.230 nan 0.000 0.507 9 L N 6.090 127.380 121.223 0.111 0.000 2.346 9 L HA 0.526 4.866 4.340 -0.001 0.000 0.276 9 L C -0.327 176.653 176.870 0.183 0.000 1.006 9 L CA -0.494 54.426 54.840 0.132 0.000 0.817 9 L CB 1.332 43.503 42.059 0.186 0.000 1.272 9 L HN 0.680 nan 8.230 nan 0.000 0.421 10 W N 3.491 124.764 121.300 -0.045 0.000 2.316 10 W HA 0.385 5.045 4.660 -0.000 0.000 0.311 10 W C -1.444 174.967 176.519 -0.180 0.000 1.217 10 W CA -0.309 57.018 57.345 -0.030 0.000 1.199 10 W CB 1.075 30.495 29.460 -0.066 0.000 1.202 10 W HN 0.365 nan 8.180 nan 0.000 0.528 11 Y N 2.661 123.113 120.300 0.254 0.000 2.570 11 Y HA 0.121 4.671 4.550 -0.000 0.000 0.345 11 Y C -0.018 176.014 175.900 0.220 0.000 1.014 11 Y CA -0.906 57.365 58.100 0.285 0.000 1.063 11 Y CB 1.364 39.892 38.460 0.112 0.000 1.272 11 Y HN 0.216 nan 8.280 nan 0.000 0.477 12 D N 0.746 121.409 120.400 0.439 0.000 2.500 12 D HA 0.223 4.862 4.640 -0.001 0.000 0.219 12 D C -0.356 176.084 176.300 0.233 0.000 1.137 12 D CA 0.074 54.257 54.000 0.304 0.000 0.946 12 D CB -0.092 40.880 40.800 0.286 0.000 1.022 12 D HN 0.598 nan 8.370 nan 0.000 0.518 13 S N 1.764 117.563 115.700 0.164 0.000 3.581 13 S HA -0.192 4.278 4.470 -0.001 0.000 0.354 13 S C 0.642 175.292 174.600 0.084 0.000 1.059 13 S CA 0.730 58.990 58.200 0.101 0.000 1.060 13 S CB -1.432 61.815 63.200 0.078 0.000 0.908 13 S HN 0.704 nan 8.310 nan 0.000 0.475 14 A N -1.427 121.435 122.820 0.069 0.000 2.661 14 A HA 0.790 5.110 4.320 -0.001 0.000 0.278 14 A C 1.566 178.843 177.584 -0.512 0.000 1.090 14 A CA 0.881 52.874 52.037 -0.072 0.000 0.969 14 A CB -0.168 18.940 19.000 0.180 0.000 1.240 14 A HN 0.980 nan 8.150 nan 0.000 0.578 15 A N 0.170 122.705 122.820 -0.476 0.000 1.883 15 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 15 A C 1.952 179.136 177.584 -0.667 0.000 1.186 15 A CA 1.934 53.503 52.037 -0.781 0.000 0.624 15 A CB -0.479 18.362 19.000 -0.266 0.000 0.822 15 A HN 0.896 nan 8.150 nan 0.000 0.444 16 L N 0.040 121.029 121.223 -0.389 0.000 2.056 16 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 16 L C 2.296 178.937 176.870 -0.382 0.000 1.078 16 L CA 2.601 57.251 54.840 -0.317 0.000 0.749 16 L CB -0.681 41.271 42.059 -0.178 0.000 0.901 16 L HN 0.619 nan 8.230 nan 0.000 0.433 17 E N -0.583 119.396 120.200 -0.368 0.000 2.058 17 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 17 E C 2.040 178.297 176.600 -0.571 0.000 0.997 17 E CA 1.305 57.529 56.400 -0.294 0.000 0.801 17 E CB -0.128 29.523 29.700 -0.081 0.000 0.746 17 E HN 0.603 nan 8.360 nan 0.000 0.450 18 A N 1.315 123.403 122.820 -1.221 0.000 1.858 18 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 18 A C 2.439 179.085 177.584 -1.564 0.000 1.190 18 A CA 1.947 52.788 52.037 -1.993 0.000 0.617 18 A CB -0.893 16.654 19.000 -2.422 0.000 0.827 18 A HN 0.419 nan 8.150 nan 0.000 0.443 19 A N -0.940 121.140 122.820 -1.233 0.000 1.908 19 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 19 A C 2.304 179.564 177.584 -0.540 0.000 1.181 19 A CA 2.443 53.848 52.037 -1.054 0.000 0.627 19 A CB -1.389 17.101 19.000 -0.850 0.000 0.818 19 A HN 0.448 nan 8.150 nan 0.000 0.445 20 T N -0.845 113.470 114.554 -0.397 0.000 2.746 20 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 20 T C 1.606 176.235 174.700 -0.117 0.000 1.039 20 T CA 1.581 63.565 62.100 -0.194 0.000 1.142 20 T CB -0.390 68.395 68.868 -0.138 0.000 0.866 20 T HN 0.497 nan 8.240 nan 0.000 0.444 21 F N 1.278 121.052 119.950 -0.293 0.000 2.102 21 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 21 F C 1.915 177.675 175.800 -0.066 0.000 1.105 21 F CA 0.950 58.858 58.000 -0.153 0.000 1.239 21 F CB -0.554 38.431 39.000 -0.026 0.000 0.991 21 F HN 0.135 nan 8.300 nan 0.000 0.474 22 Y N 0.505 120.715 120.300 -0.150 0.000 2.181 22 Y HA -0.060 4.490 4.550 -0.001 0.000 0.288 22 Y C 2.681 178.530 175.900 -0.085 0.000 1.146 22 Y CA 0.592 58.639 58.100 -0.087 0.000 1.164 22 Y CB -1.796 36.738 38.460 0.124 0.000 0.982 22 Y HN 0.164 nan 8.280 nan 0.000 0.515 23 A N 0.557 123.402 122.820 0.043 0.000 2.015 23 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 23 A C 2.039 179.589 177.584 -0.055 0.000 1.163 23 A CA 1.663 53.715 52.037 0.026 0.000 0.646 23 A CB -0.679 18.326 19.000 0.008 0.000 0.806 23 A HN 0.642 nan 8.150 nan 0.000 0.448 24 E N -1.703 118.411 120.200 -0.143 0.000 2.474 24 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 24 E C 1.149 177.580 176.600 -0.282 0.000 1.041 24 E CA 1.029 57.329 56.400 -0.166 0.000 0.874 24 E CB -0.095 29.532 29.700 -0.123 0.000 0.914 24 E HN 0.364 nan 8.360 nan 0.000 0.498 25 T N -0.049 114.228 114.554 -0.461 0.000 3.087 25 T HA 0.183 4.533 4.350 -0.001 0.000 0.237 25 T C -0.097 174.210 174.700 -0.655 0.000 0.990 25 T CA 0.087 61.743 62.100 -0.740 0.000 1.160 25 T CB 0.018 68.060 68.868 -1.377 0.000 0.923 25 T HN 0.014 nan 8.240 nan 0.000 0.442 26 F N 2.675 122.481 119.950 -0.240 0.000 2.397 26 F HA 0.456 4.983 4.527 -0.001 0.000 0.331 26 F C -1.992 173.746 175.800 -0.104 0.000 1.090 26 F CA -2.763 55.131 58.000 -0.175 0.000 1.065 26 F CB 0.292 39.178 39.000 -0.189 0.000 1.184 26 F HN -0.073 nan 8.300 nan 0.000 0.499 27 P HA 0.006 nan 4.420 nan 0.000 0.272 27 P C -0.373 176.965 177.300 0.065 0.000 1.230 27 P CA -0.031 63.104 63.100 0.058 0.000 0.788 27 P CB 0.576 32.302 31.700 0.044 0.000 0.949 28 D N -0.695 119.729 120.400 0.040 0.000 2.686 28 D HA -0.140 4.500 4.640 -0.001 0.000 0.235 28 D C -0.974 175.357 176.300 0.052 0.000 1.160 28 D CA 1.053 55.075 54.000 0.036 0.000 0.645 28 D CB -1.352 39.463 40.800 0.025 0.000 1.039 28 D HN 0.274 nan 8.370 nan 0.000 0.423 29 S N -0.672 115.070 115.700 0.071 0.000 2.548 29 S HA 0.975 5.445 4.470 -0.001 0.000 0.286 29 S C -0.579 174.080 174.600 0.099 0.000 1.098 29 S CA -0.184 58.081 58.200 0.109 0.000 0.930 29 S CB 2.326 65.627 63.200 0.168 0.000 1.070 29 S HN 0.651 nan 8.310 nan 0.000 0.480 30 A N 1.336 124.236 122.820 0.133 0.000 2.594 30 A HA 0.680 5.000 4.320 -0.001 0.000 0.296 30 A C -1.388 176.284 177.584 0.147 0.000 1.061 30 A CA -0.616 51.482 52.037 0.102 0.000 0.689 30 A CB 0.829 19.869 19.000 0.066 0.000 1.280 30 A HN 0.601 nan 8.150 nan 0.000 0.406 31 V N 2.939 122.905 119.914 0.087 0.000 2.461 31 V HA 0.266 4.385 4.120 -0.001 0.000 0.275 31 V C 0.861 176.991 176.094 0.061 0.000 1.047 31 V CA 0.070 62.422 62.300 0.086 0.000 0.955 31 V CB 0.866 32.688 31.823 -0.002 0.000 0.988 31 V HN 0.818 nan 8.190 nan 0.000 0.471 32 L N 3.519 124.788 121.223 0.076 0.000 2.467 32 L HA 0.617 4.957 4.340 -0.001 0.000 0.213 32 L C 0.782 177.647 176.870 -0.009 0.000 1.053 32 L CA 0.676 55.539 54.840 0.038 0.000 0.847 32 L CB 0.301 42.393 42.059 0.054 0.000 1.075 32 L HN 0.744 nan 8.230 nan 0.000 0.479 33 A N -0.302 122.491 122.820 -0.045 0.000 2.594 33 A HA 0.631 4.951 4.320 -0.001 0.000 0.296 33 A C -1.516 175.892 177.584 -0.293 0.000 1.056 33 A CA -0.366 51.561 52.037 -0.183 0.000 0.693 33 A CB 1.524 20.391 19.000 -0.222 0.000 1.278 33 A HN -0.206 nan 8.150 nan 0.000 0.408 34 V N 3.547 123.240 119.914 -0.368 0.000 2.448 34 V HA 0.526 4.646 4.120 -0.001 0.000 0.295 34 V C -0.889 174.956 176.094 -0.415 0.000 1.025 34 V CA -0.574 61.547 62.300 -0.298 0.000 0.859 34 V CB 1.610 33.345 31.823 -0.145 0.000 0.988 34 V HN 0.875 nan 8.190 nan 0.000 0.431 35 H N 4.494 123.557 119.070 -0.011 0.000 2.539 35 H HA 0.538 5.093 4.556 -0.001 0.000 0.332 35 H C -0.269 175.046 175.328 -0.023 0.000 1.031 35 H CA -0.582 55.455 56.048 -0.019 0.000 1.206 35 H CB 1.738 31.484 29.762 -0.027 0.000 1.446 35 H HN 0.529 nan 8.280 nan 0.000 0.496 36 R N 1.180 121.735 120.500 0.090 0.000 2.500 36 R HA 0.546 4.886 4.340 -0.001 0.000 0.277 36 R C 0.013 176.336 176.300 0.038 0.000 1.026 36 R CA -0.947 55.185 56.100 0.053 0.000 1.058 36 R CB 1.345 31.667 30.300 0.038 0.000 1.078 36 R HN 0.592 nan 8.270 nan 0.000 0.509 37 A N 3.531 126.374 122.820 0.039 0.000 2.454 37 A HA 0.186 4.506 4.320 -0.001 0.000 0.260 37 A C -1.501 176.099 177.584 0.027 0.000 1.106 37 A CA -1.169 50.873 52.037 0.008 0.000 0.780 37 A CB 0.071 19.135 19.000 0.106 0.000 1.044 37 A HN 0.532 nan 8.150 nan 0.000 0.498 38 P HA 0.100 nan 4.420 nan 0.000 0.231 38 P C 0.654 177.971 177.300 0.028 0.000 1.168 38 P CA 1.387 64.493 63.100 0.010 0.000 0.779 38 P CB 0.372 32.067 31.700 -0.009 0.000 0.844 39 G N -0.882 107.947 108.800 0.048 0.000 2.682 39 G HA2 0.297 4.257 3.960 -0.001 0.000 0.290 39 G HA3 0.297 4.257 3.960 -0.001 0.000 0.290 39 G C -1.691 173.298 174.900 0.148 0.000 1.425 39 G CA -0.490 44.654 45.100 0.074 0.000 0.807 39 G HN -0.250 nan 8.290 nan 0.000 0.482 40 D N 0.083 120.558 120.400 0.125 0.000 2.472 40 D HA 0.418 5.058 4.640 -0.001 0.000 0.237 40 D C -0.167 176.267 176.300 0.224 0.000 1.141 40 D CA 1.063 55.145 54.000 0.137 0.000 0.875 40 D CB 0.724 41.559 40.800 0.058 0.000 1.192 40 D HN 0.479 nan 8.370 nan 0.000 0.450 41 Y N -1.472 118.835 120.300 0.011 0.000 2.728 41 Y HA 0.439 4.988 4.550 -0.001 0.000 0.330 41 Y C -2.184 173.729 175.900 0.021 0.000 1.234 41 Y CA -1.761 56.349 58.100 0.015 0.000 1.070 41 Y CB 0.330 38.796 38.460 0.010 0.000 1.300 41 Y HN 0.051 nan 8.280 nan 0.000 0.467 42 P HA -0.149 nan 4.420 nan 0.000 0.217 42 P C 0.503 177.673 177.300 -0.216 0.000 1.151 42 P CA 2.511 65.582 63.100 -0.049 0.000 0.849 42 P CB 0.009 31.759 31.700 0.084 0.000 0.787 43 S N -2.538 112.854 115.700 -0.513 0.000 2.809 43 S HA 0.599 5.069 4.470 -0.001 0.000 0.248 43 S C 0.303 174.455 174.600 -0.746 0.000 1.071 43 S CA -0.155 57.783 58.200 -0.436 0.000 1.059 43 S CB 0.228 63.359 63.200 -0.115 0.000 0.923 43 S HN 0.252 nan 8.310 nan 0.000 0.516 44 G N 0.827 108.948 108.800 -1.131 0.000 2.616 44 G HA2 0.450 4.409 3.960 -0.001 0.000 0.294 44 G HA3 0.450 4.409 3.960 -0.001 0.000 0.294 44 G C -1.612 173.092 174.900 -0.327 0.000 1.489 44 G CA -0.933 43.771 45.100 -0.661 0.000 0.836 44 G HN 0.205 nan 8.290 nan 0.000 0.527 45 K N 0.442 120.796 120.400 -0.076 0.000 2.098 45 K HA 0.306 4.626 4.320 -0.001 0.000 0.257 45 K C 0.281 176.940 176.600 0.099 0.000 0.999 45 K CA -0.666 55.628 56.287 0.012 0.000 0.924 45 K CB 1.827 34.328 32.500 0.003 0.000 1.028 45 K HN 0.665 nan 8.250 nan 0.000 0.466 46 E N 0.277 120.532 120.200 0.092 0.000 2.608 46 E HA -0.126 4.223 4.350 -0.001 0.000 0.259 46 E C 0.567 177.206 176.600 0.065 0.000 0.951 46 E CA 1.112 57.563 56.400 0.085 0.000 0.945 46 E CB -0.034 29.700 29.700 0.057 0.000 0.916 46 E HN 0.769 nan 8.360 nan 0.000 0.477 47 G N 3.915 112.755 108.800 0.066 0.000 2.217 47 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.246 47 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.246 47 G C -0.110 174.821 174.900 0.051 0.000 0.990 47 G CA 0.139 45.267 45.100 0.047 0.000 0.627 47 G HN 0.650 nan 8.290 nan 0.000 0.522 48 D N 0.324 120.770 120.400 0.076 0.000 2.357 48 D HA 0.419 5.059 4.640 -0.001 0.000 0.242 48 D C 1.001 177.351 176.300 0.082 0.000 1.153 48 D CA -0.210 53.836 54.000 0.077 0.000 0.918 48 D CB 1.315 42.172 40.800 0.097 0.000 1.181 48 D HN 0.163 nan 8.370 nan 0.000 0.435 49 V N 2.641 122.588 119.914 0.055 0.000 2.485 49 V HA -0.068 4.052 4.120 -0.001 0.000 0.287 49 V C 1.195 177.329 176.094 0.066 0.000 1.022 49 V CA 0.143 62.466 62.300 0.038 0.000 1.067 49 V CB 0.833 32.656 31.823 -0.000 0.000 0.967 49 V HN 0.405 nan 8.190 nan 0.000 0.479 50 L N 5.447 126.694 121.223 0.042 0.000 2.265 50 L HA 0.311 4.650 4.340 -0.001 0.000 0.195 50 L C 1.179 178.038 176.870 -0.018 0.000 1.083 50 L CA 1.690 56.519 54.840 -0.019 0.000 0.798 50 L CB 0.303 42.286 42.059 -0.126 0.000 0.989 50 L HN 0.848 nan 8.230 nan 0.000 0.472 51 T N -2.360 112.216 114.554 0.038 0.000 2.906 51 T HA 0.697 5.047 4.350 -0.001 0.000 0.295 51 T C -0.920 173.846 174.700 0.109 0.000 1.075 51 T CA -0.668 61.480 62.100 0.080 0.000 1.005 51 T CB 1.775 70.700 68.868 0.096 0.000 1.136 51 T HN -0.105 nan 8.240 nan 0.000 0.498 52 V N 1.728 121.715 119.914 0.122 0.000 2.525 52 V HA 0.411 4.530 4.120 -0.001 0.000 0.299 52 V C -0.236 175.998 176.094 0.232 0.000 1.034 52 V CA -0.889 61.477 62.300 0.111 0.000 0.863 52 V CB 1.537 33.385 31.823 0.042 0.000 0.999 52 V HN 0.988 nan 8.190 nan 0.000 0.423 53 E N 4.987 125.288 120.200 0.169 0.000 2.289 53 E HA 0.583 4.933 4.350 -0.001 0.000 0.278 53 E C -0.921 175.822 176.600 0.239 0.000 1.032 53 E CA -0.070 56.422 56.400 0.153 0.000 0.854 53 E CB 1.162 30.931 29.700 0.115 0.000 1.046 53 E HN 0.610 nan 8.360 nan 0.000 0.409 54 F N -0.109 119.876 119.950 0.059 0.000 2.685 54 F HA 0.632 5.159 4.527 -0.001 0.000 0.315 54 F C -1.047 174.796 175.800 0.071 0.000 1.126 54 F CA -1.400 56.637 58.000 0.062 0.000 0.950 54 F CB 1.555 40.604 39.000 0.083 0.000 1.360 54 F HN 0.161 nan 8.300 nan 0.000 0.469 55 R N 2.053 122.677 120.500 0.207 0.000 2.575 55 R HA 0.775 5.114 4.340 -0.001 0.000 0.293 55 R C -1.571 174.824 176.300 0.159 0.000 0.983 55 R CA -0.778 55.362 56.100 0.068 0.000 0.887 55 R CB 2.272 32.599 30.300 0.045 0.000 1.184 55 R HN 0.889 nan 8.270 nan 0.000 0.445 59 I N 3.096 123.655 120.570 -0.018 0.000 2.339 59 I HA 0.368 4.538 4.170 -0.001 0.000 0.290 59 I C -2.358 173.730 176.117 -0.047 0.000 0.994 59 I CA -3.037 58.259 61.300 -0.007 0.000 1.191 59 I CB 1.174 39.202 38.000 0.046 0.000 1.343 59 I HN -0.086 nan 8.210 nan 0.000 0.458 60 P HA 0.302 nan 4.420 nan 0.000 0.281 60 P C -0.826 176.370 177.300 -0.173 0.000 1.252 60 P CA -0.124 62.914 63.100 -0.102 0.000 0.778 60 P CB 1.163 32.827 31.700 -0.060 0.000 0.895 61 C N 3.278 122.359 119.300 -0.366 0.000 2.971 61 C HA 0.696 5.156 4.460 -0.001 0.000 0.310 61 C C -0.424 174.275 174.990 -0.485 0.000 1.285 61 C CA -0.446 58.244 59.018 -0.547 0.000 1.593 61 C CB 1.709 28.729 27.740 -1.200 0.000 2.076 61 C HN 0.526 nan 8.230 nan 0.000 0.472 62 L N 1.538 122.619 121.223 -0.237 0.000 2.409 62 L HA 0.735 5.075 4.340 -0.001 0.000 0.272 62 L C 0.058 177.074 176.870 0.243 0.000 0.980 62 L CA 0.259 55.106 54.840 0.012 0.000 0.826 62 L CB 1.443 43.513 42.059 0.017 0.000 1.268 62 L HN 0.888 nan 8.230 nan 0.000 0.407 63 G N 4.373 113.444 108.800 0.452 0.000 2.325 63 G HA2 0.509 4.469 3.960 -0.001 0.000 0.298 63 G HA3 0.509 4.469 3.960 -0.001 0.000 0.298 63 G C -1.509 173.551 174.900 0.267 0.000 1.134 63 G CA -0.364 45.046 45.100 0.517 0.000 0.876 63 G HN 0.565 nan 8.290 nan 0.000 0.452 64 L N 2.357 123.721 121.223 0.236 0.000 2.305 64 L HA 0.471 4.811 4.340 -0.001 0.000 0.284 64 L C -0.546 176.265 176.870 -0.098 0.000 1.013 64 L CA -1.094 53.735 54.840 -0.019 0.000 0.819 64 L CB 1.418 43.375 42.059 -0.170 0.000 1.227 64 L HN 0.313 nan 8.230 nan 0.000 0.417 65 N N 4.243 122.903 118.700 -0.066 0.000 2.549 65 N HA 0.249 4.988 4.740 -0.001 0.000 0.267 65 N C 0.838 176.285 175.510 -0.105 0.000 1.182 65 N CA 0.433 53.468 53.050 -0.026 0.000 1.019 65 N CB 1.132 39.666 38.487 0.079 0.000 1.380 65 N HN 0.897 nan 8.380 nan 0.000 0.505 66 G N -0.145 108.374 108.800 -0.467 0.000 3.126 66 G HA2 0.397 4.357 3.960 -0.001 0.000 0.224 66 G HA3 0.397 4.357 3.960 -0.001 0.000 0.224 66 G C 0.792 175.796 174.900 0.175 0.000 1.142 66 G CA 0.240 45.025 45.100 -0.525 0.000 0.759 66 G HN 0.746 nan 8.290 nan 0.000 0.550 67 G N 0.646 109.572 108.800 0.211 0.000 2.725 67 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.220 67 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.220 67 G C -1.763 173.384 174.900 0.411 0.000 1.357 67 G CA -0.145 45.114 45.100 0.266 0.000 0.866 67 G HN 0.107 nan 8.290 nan 0.000 0.548 68 P HA 0.263 nan 4.420 nan 0.000 0.255 68 P C 1.383 178.677 177.300 -0.010 0.000 1.357 68 P CA 1.220 64.403 63.100 0.140 0.000 0.839 68 P CB 0.067 31.809 31.700 0.071 0.000 1.356 69 A N -0.432 122.345 122.820 -0.070 0.000 1.930 69 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 69 A C 0.622 177.614 177.584 -0.986 0.000 1.175 69 A CA 1.147 52.846 52.037 -0.562 0.000 0.627 69 A CB -0.703 17.868 19.000 -0.715 0.000 0.815 69 A HN 0.167 nan 8.150 nan 0.000 0.443 70 F N -1.391 118.245 119.950 -0.522 0.000 2.563 70 F HA 0.614 5.141 4.527 -0.001 0.000 0.316 70 F C 0.355 175.882 175.800 -0.454 0.000 1.076 70 F CA -0.849 56.773 58.000 -0.629 0.000 0.921 70 F CB 1.737 40.079 39.000 -1.095 0.000 1.209 70 F HN -0.093 nan 8.300 nan 0.000 0.462 71 R N 1.008 121.430 120.500 -0.130 0.000 2.711 71 R HA 0.420 4.759 4.340 -0.001 0.000 0.284 71 R C -0.765 175.438 176.300 -0.161 0.000 0.968 71 R CA -1.107 54.931 56.100 -0.102 0.000 0.924 71 R CB 1.608 31.902 30.300 -0.010 0.000 1.162 71 R HN 0.591 nan 8.270 nan 0.000 0.465 72 H N 0.497 119.608 119.070 0.068 0.000 2.679 72 H HA 0.214 4.769 4.556 -0.001 0.000 0.369 72 H C 0.418 175.798 175.328 0.087 0.000 1.178 72 H CA 0.333 56.430 56.048 0.081 0.000 1.419 72 H CB 1.560 31.400 29.762 0.130 0.000 1.458 72 H HN 0.709 nan 8.280 nan 0.000 0.605 73 S N 0.379 116.219 115.700 0.233 0.000 2.688 73 S HA 0.162 4.632 4.470 -0.001 0.000 0.275 73 S C 0.351 175.072 174.600 0.201 0.000 1.175 73 S CA -0.898 57.407 58.200 0.175 0.000 0.818 73 S CB 1.368 64.628 63.200 0.101 0.000 1.157 73 S HN 0.457 nan 8.310 nan 0.000 0.482 74 E N 0.695 120.997 120.200 0.171 0.000 2.515 74 E HA 0.186 4.535 4.350 -0.001 0.000 0.201 74 E C 1.890 178.618 176.600 0.212 0.000 1.071 74 E CA 0.895 57.440 56.400 0.241 0.000 0.880 74 E CB -0.558 29.191 29.700 0.081 0.000 0.828 74 E HN 0.679 nan 8.360 nan 0.000 0.540 75 A N 0.492 123.400 122.820 0.147 0.000 1.986 75 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 75 A C 0.779 178.457 177.584 0.157 0.000 1.171 75 A CA 0.889 53.000 52.037 0.124 0.000 0.640 75 A CB -0.304 18.748 19.000 0.087 0.000 0.811 75 A HN 0.327 nan 8.150 nan 0.000 0.451 76 F N 0.132 120.093 119.950 0.019 0.000 2.532 76 F HA 0.576 5.102 4.527 -0.001 0.000 0.321 76 F C -0.139 175.581 175.800 -0.134 0.000 1.089 76 F CA -0.328 57.619 58.000 -0.088 0.000 0.926 76 F CB 1.909 40.823 39.000 -0.144 0.000 1.168 76 F HN 0.098 nan 8.300 nan 0.000 0.459 77 S N 3.679 118.498 115.700 -1.468 0.000 2.565 77 S HA 0.634 5.103 4.470 -0.001 0.000 0.269 77 S C -1.569 172.065 174.600 -1.609 0.000 1.153 77 S CA -0.824 56.520 58.200 -1.426 0.000 0.835 77 S CB 1.132 63.834 63.200 -0.831 0.000 1.122 77 S HN 0.455 nan 8.310 nan 0.000 0.462 78 F N 1.620 120.864 119.950 -1.177 0.000 2.404 78 F HA 0.515 5.042 4.527 -0.000 0.000 0.345 78 F C 0.783 176.282 175.800 -0.502 0.000 1.110 78 F CA -0.187 57.340 58.000 -0.788 0.000 1.130 78 F CB 1.498 39.919 39.000 -0.965 0.000 1.129 78 F HN 0.711 nan 8.300 nan 0.000 0.500 79 Q N 3.388 123.090 119.800 -0.163 0.000 2.372 79 Q HA 0.523 4.862 4.340 -0.001 0.000 0.259 79 Q C -1.592 174.392 176.000 -0.025 0.000 0.993 79 Q CA -0.544 55.179 55.803 -0.134 0.000 0.854 79 Q CB 1.286 29.923 28.738 -0.168 0.000 1.231 79 Q HN 0.531 nan 8.270 nan 0.000 0.462 80 V N 3.238 123.169 119.914 0.029 0.000 2.370 80 V HA 0.510 4.629 4.120 -0.001 0.000 0.279 80 V C 0.009 176.127 176.094 0.039 0.000 1.029 80 V CA -0.721 61.607 62.300 0.046 0.000 0.870 80 V CB 1.097 32.984 31.823 0.106 0.000 0.984 80 V HN 0.866 nan 8.190 nan 0.000 0.451 81 A N 4.364 127.196 122.820 0.020 0.000 2.354 81 A HA 0.646 4.966 4.320 -0.001 0.000 0.281 81 A C 0.599 178.198 177.584 0.025 0.000 1.174 81 A CA -0.146 51.900 52.037 0.015 0.000 0.828 81 A CB 0.118 19.120 19.000 0.004 0.000 1.099 81 A HN 0.940 nan 8.150 nan 0.000 0.516 82 T N -0.598 113.971 114.554 0.025 0.000 2.918 82 T HA 0.536 4.885 4.350 -0.001 0.000 0.286 82 T C -0.247 174.458 174.700 0.008 0.000 1.026 82 T CA -0.655 61.461 62.100 0.026 0.000 1.031 82 T CB 1.609 70.501 68.868 0.039 0.000 1.046 82 T HN 0.433 nan 8.240 nan 0.000 0.479 83 D N 0.815 121.219 120.400 0.007 0.000 2.366 83 D HA 0.190 4.830 4.640 -0.001 0.000 0.205 83 D C 0.097 176.393 176.300 -0.007 0.000 1.022 83 D CA 0.474 54.473 54.000 -0.002 0.000 0.868 83 D CB 0.326 41.127 40.800 0.000 0.000 0.953 83 D HN 0.862 nan 8.370 nan 0.000 0.514 84 D N -1.663 118.733 120.400 -0.005 0.000 2.779 84 D HA 0.034 4.674 4.640 -0.001 0.000 0.331 84 D C 0.610 176.903 176.300 -0.011 0.000 1.331 84 D CA -0.580 53.414 54.000 -0.010 0.000 0.866 84 D CB 0.724 41.519 40.800 -0.009 0.000 1.409 84 D HN -0.357 nan 8.370 nan 0.000 0.486 85 Q N -0.183 119.607 119.800 -0.016 0.000 2.119 85 Q HA 0.134 4.474 4.340 -0.001 0.000 0.201 85 Q C 1.903 177.895 176.000 -0.014 0.000 0.972 85 Q CA 2.396 58.186 55.803 -0.023 0.000 0.847 85 Q CB -0.595 28.127 28.738 -0.028 0.000 0.903 85 Q HN 0.572 nan 8.270 nan 0.000 0.433 86 A N 0.345 123.160 122.820 -0.008 0.000 1.902 86 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 86 A C 2.033 179.619 177.584 0.003 0.000 1.181 86 A CA 1.759 53.794 52.037 -0.003 0.000 0.623 86 A CB -0.705 18.292 19.000 -0.005 0.000 0.818 86 A HN 0.574 nan 8.150 nan 0.000 0.443 87 E N -0.890 119.313 120.200 0.006 0.000 2.072 87 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 87 E C 1.990 178.611 176.600 0.034 0.000 0.985 87 E CA 1.490 57.898 56.400 0.014 0.000 0.801 87 E CB -0.134 29.576 29.700 0.018 0.000 0.750 87 E HN 0.560 nan 8.360 nan 0.000 0.452 88 T N 1.368 115.941 114.554 0.031 0.000 2.652 88 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 88 T C 1.234 175.982 174.700 0.079 0.000 1.039 88 T CA 1.632 63.761 62.100 0.049 0.000 1.153 88 T CB -0.413 68.453 68.868 -0.003 0.000 0.863 88 T HN 0.219 nan 8.240 nan 0.000 0.428 89 D N 0.420 120.843 120.400 0.038 0.000 2.117 89 D HA -0.050 4.589 4.640 -0.001 0.000 0.197 89 D C 2.227 178.591 176.300 0.106 0.000 0.987 89 D CA 0.831 54.868 54.000 0.061 0.000 0.829 89 D CB -0.327 40.484 40.800 0.018 0.000 0.961 89 D HN 0.288 nan 8.370 nan 0.000 0.460 90 R N 0.315 120.847 120.500 0.053 0.000 2.070 90 R HA -0.068 4.272 4.340 -0.001 0.000 0.233 90 R C 2.391 178.687 176.300 -0.007 0.000 1.137 90 R CA 0.930 57.038 56.100 0.014 0.000 0.945 90 R CB -0.254 30.034 30.300 -0.020 0.000 0.845 90 R HN 0.176 nan 8.270 nan 0.000 0.430 91 L N -0.613 120.615 121.223 0.007 0.000 2.072 91 L HA -0.184 4.156 4.340 -0.001 0.000 0.205 91 L C 2.524 179.417 176.870 0.038 0.000 1.079 91 L CA 0.943 55.748 54.840 -0.058 0.000 0.752 91 L CB -0.742 41.338 42.059 0.035 0.000 0.906 91 L HN 0.481 nan 8.230 nan 0.000 0.436 92 W N 1.961 123.247 121.300 -0.024 0.000 2.333 92 W HA -0.236 4.424 4.660 -0.001 0.000 0.316 92 W C 2.186 178.709 176.519 0.007 0.000 1.215 92 W CA 1.809 59.163 57.345 0.015 0.000 1.278 92 W CB -0.351 29.127 29.460 0.030 0.000 1.154 92 W HN 0.260 nan 8.180 nan 0.000 0.486 93 N N 0.858 119.715 118.700 0.260 0.000 2.104 93 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 93 N C 1.907 177.424 175.510 0.011 0.000 1.024 93 N CA 2.388 55.519 53.050 0.135 0.000 0.853 93 N CB -1.106 37.461 38.487 0.133 0.000 1.008 93 N HN 0.209 nan 8.380 nan 0.000 0.424 94 A N 1.012 123.823 122.820 -0.014 0.000 1.877 94 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 94 A C 2.351 180.001 177.584 0.111 0.000 1.186 94 A CA 1.058 53.097 52.037 0.003 0.000 0.620 94 A CB -0.726 18.177 19.000 -0.163 0.000 0.822 94 A HN 0.219 nan 8.150 nan 0.000 0.443 95 I N -0.556 120.008 120.570 -0.010 0.000 2.179 95 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 95 I C 2.329 178.383 176.117 -0.105 0.000 1.088 95 I CA 1.119 62.429 61.300 0.018 0.000 1.357 95 I CB -0.268 37.661 38.000 -0.119 0.000 1.051 95 I HN 0.150 nan 8.210 nan 0.000 0.409 96 V N 0.496 120.267 119.914 -0.238 0.000 2.427 96 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 96 V C 1.858 177.863 176.094 -0.149 0.000 1.051 96 V CA 1.835 63.979 62.300 -0.260 0.000 1.048 96 V CB -0.599 30.982 31.823 -0.403 0.000 0.666 96 V HN 0.384 nan 8.190 nan 0.000 0.456 97 D N -0.168 120.173 120.400 -0.098 0.000 2.234 97 D HA -0.056 4.584 4.640 -0.001 0.000 0.205 97 D C 1.304 177.538 176.300 -0.109 0.000 0.962 97 D CA 0.628 54.587 54.000 -0.068 0.000 0.855 97 D CB -0.369 40.418 40.800 -0.021 0.000 0.951 97 D HN 0.364 nan 8.370 nan 0.000 0.500 98 N N 0.280 118.881 118.700 -0.165 0.000 3.303 98 N HA 0.192 4.931 4.740 -0.001 0.000 0.304 98 N C 0.629 175.908 175.510 -0.385 0.000 1.302 98 N CA 0.317 53.177 53.050 -0.316 0.000 1.213 98 N CB -0.498 37.624 38.487 -0.608 0.000 1.481 98 N HN 0.095 nan 8.380 nan 0.000 0.546 99 G N 0.090 108.732 108.800 -0.264 0.000 2.179 99 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.257 99 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.257 99 G C 0.517 175.270 174.900 -0.246 0.000 1.010 99 G CA 0.252 45.198 45.100 -0.257 0.000 0.736 99 G HN 0.759 nan 8.290 nan 0.000 0.513 100 G N -1.369 107.307 108.800 -0.207 0.000 2.568 100 G HA2 0.673 4.633 3.960 -0.001 0.000 0.293 100 G HA3 0.673 4.633 3.960 -0.001 0.000 0.293 100 G C -0.483 174.352 174.900 -0.109 0.000 1.347 100 G CA -0.398 44.611 45.100 -0.151 0.000 1.039 100 G HN 0.279 nan 8.290 nan 0.000 0.523 101 E N -0.088 120.059 120.200 -0.089 0.000 2.314 101 E HA 0.244 4.593 4.350 -0.001 0.000 0.272 101 E C -0.831 175.702 176.600 -0.111 0.000 0.884 101 E CA -0.487 55.875 56.400 -0.062 0.000 0.753 101 E CB 2.566 32.263 29.700 -0.004 0.000 1.213 101 E HN 0.563 nan 8.360 nan 0.000 0.432 102 E N 0.818 120.983 120.200 -0.058 0.000 2.366 102 E HA 0.352 4.701 4.350 -0.001 0.000 0.266 102 E C -0.187 176.494 176.600 0.135 0.000 1.051 102 E CA -0.019 56.392 56.400 0.017 0.000 0.884 102 E CB 1.563 31.422 29.700 0.264 0.000 1.006 102 E HN 0.276 nan 8.360 nan 0.000 0.417 103 S N 0.134 115.995 115.700 0.268 0.000 3.132 103 S HA 0.723 5.193 4.470 -0.001 0.000 0.322 103 S C -1.462 173.347 174.600 0.348 0.000 1.124 103 S CA -0.300 58.058 58.200 0.263 0.000 0.906 103 S CB 1.107 64.450 63.200 0.239 0.000 1.349 103 S HN 0.545 nan 8.310 nan 0.000 0.686 104 A N -0.168 122.793 122.820 0.235 0.000 2.306 104 A HA 0.599 4.918 4.320 -0.001 0.000 0.330 104 A C 0.529 178.257 177.584 0.240 0.000 1.146 104 A CA 0.045 52.179 52.037 0.161 0.000 0.827 104 A CB -0.454 18.556 19.000 0.016 0.000 1.178 104 A HN 1.637 nan 8.150 nan 0.000 0.490 105 C N 0.554 119.945 119.300 0.152 0.000 4.235 105 C HA -0.051 4.409 4.460 -0.001 0.000 0.301 105 C C 1.702 176.864 174.990 0.287 0.000 1.409 105 C CA 0.889 59.994 59.018 0.145 0.000 2.024 105 C CB -2.508 25.288 27.740 0.093 0.000 1.286 105 C HN 2.814 nan 8.230 nan 0.000 0.746 106 G N -2.466 106.491 108.800 0.261 0.000 2.199 106 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.254 106 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.254 106 G C -0.168 175.060 174.900 0.547 0.000 0.982 106 G CA 0.310 45.596 45.100 0.310 0.000 0.632 106 G HN 0.799 nan 8.290 nan 0.000 0.529 107 W N 1.174 122.676 121.300 0.338 0.000 2.272 107 W HA 0.613 5.273 4.660 -0.000 0.000 0.318 107 W C 1.068 177.750 176.519 0.271 0.000 1.255 107 W CA -0.177 57.331 57.345 0.273 0.000 1.200 107 W CB 0.611 30.163 29.460 0.154 0.000 1.170 107 W HN 0.753 nan 8.180 nan 0.000 0.549 108 C N 1.640 121.129 119.300 0.315 0.000 3.340 108 C HA 0.884 5.343 4.460 -0.001 0.000 0.333 108 C C -0.767 174.330 174.990 0.179 0.000 1.464 108 C CA -1.557 57.472 59.018 0.018 0.000 1.337 108 C CB 2.054 29.449 27.740 -0.576 0.000 1.740 108 C HN 0.739 nan 8.230 nan 0.000 0.450 109 R N 0.798 121.365 120.500 0.112 0.000 2.574 109 R HA 0.550 4.889 4.340 -0.001 0.000 0.288 109 R C -1.144 175.276 176.300 0.200 0.000 1.004 109 R CA -0.074 56.158 56.100 0.220 0.000 0.895 109 R CB 1.537 31.931 30.300 0.157 0.000 1.191 109 R HN 1.001 nan 8.270 nan 0.000 0.444 110 D N 2.283 122.913 120.400 0.382 0.000 2.433 110 D HA 0.013 4.652 4.640 -0.001 0.000 0.255 110 D C 0.684 177.005 176.300 0.035 0.000 1.226 110 D CA -0.494 53.678 54.000 0.287 0.000 1.015 110 D CB 0.718 41.945 40.800 0.712 0.000 1.091 110 D HN 0.579 nan 8.370 nan 0.000 0.527 111 K N -0.821 119.342 120.400 -0.395 0.000 2.442 111 K HA -0.060 4.259 4.320 -0.001 0.000 0.198 111 K C 0.575 176.827 176.600 -0.581 0.000 1.042 111 K CA 0.555 56.449 56.287 -0.656 0.000 0.958 111 K CB -0.143 31.732 32.500 -1.042 0.000 0.766 111 K HN 0.493 nan 8.250 nan 0.000 0.474 112 W N 0.751 122.191 121.300 0.233 0.000 3.278 112 W HA 0.287 4.946 4.660 -0.001 0.000 0.308 112 W C 0.681 177.372 176.519 0.287 0.000 1.253 112 W CA 0.343 57.874 57.345 0.309 0.000 1.759 112 W CB 0.351 30.122 29.460 0.518 0.000 1.093 112 W HN 0.498 nan 8.180 nan 0.000 0.648 113 G N 1.283 110.287 108.800 0.340 0.000 2.157 113 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.239 113 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.239 113 G C 0.009 175.067 174.900 0.264 0.000 0.982 113 G CA -0.389 44.885 45.100 0.289 0.000 0.650 113 G HN 0.152 nan 8.290 nan 0.000 0.527 114 I N 1.966 122.686 120.570 0.250 0.000 2.474 114 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 114 I C 0.773 177.008 176.117 0.196 0.000 1.048 114 I CA -0.146 61.209 61.300 0.092 0.000 1.383 114 I CB 1.421 39.487 38.000 0.111 0.000 1.412 114 I HN 0.068 nan 8.210 nan 0.000 0.531 115 S N 4.905 120.636 115.700 0.052 0.000 2.513 115 S HA 0.355 4.825 4.470 -0.001 0.000 0.276 115 S C -1.131 173.341 174.600 -0.214 0.000 1.254 115 S CA -0.431 57.814 58.200 0.076 0.000 1.053 115 S CB 0.363 63.666 63.200 0.173 0.000 0.958 115 S HN 0.337 nan 8.310 nan 0.000 0.491 116 W N 1.532 122.844 121.300 0.019 0.000 2.702 116 W HA 0.455 5.115 4.660 -0.000 0.000 0.331 116 W C -0.218 176.205 176.519 -0.159 0.000 1.049 116 W CA -0.751 56.572 57.345 -0.037 0.000 1.230 116 W CB 1.038 30.559 29.460 0.101 0.000 1.408 116 W HN 0.434 nan 8.180 nan 0.000 0.492 117 Q N 3.304 123.053 119.800 -0.085 0.000 2.325 117 Q HA 0.412 4.752 4.340 -0.001 0.000 0.262 117 Q C -0.555 175.488 176.000 0.073 0.000 0.968 117 Q CA -0.822 54.869 55.803 -0.187 0.000 0.877 117 Q CB 1.868 30.265 28.738 -0.568 0.000 1.253 117 Q HN 0.232 nan 8.270 nan 0.000 0.448 118 I N 3.190 123.885 120.570 0.207 0.000 2.310 118 I HA 0.205 4.374 4.170 -0.001 0.000 0.287 118 I C -0.238 175.955 176.117 0.125 0.000 1.073 118 I CA -0.155 61.276 61.300 0.219 0.000 1.216 118 I CB 0.485 38.698 38.000 0.356 0.000 1.415 118 I HN 0.473 nan 8.210 nan 0.000 0.480 119 T N 7.678 122.269 114.554 0.062 0.000 2.912 119 T HA 0.336 4.686 4.350 -0.001 0.000 0.326 119 T C -2.470 172.237 174.700 0.011 0.000 1.080 119 T CA -1.394 60.719 62.100 0.022 0.000 1.000 119 T CB 1.428 70.291 68.868 -0.007 0.000 1.008 119 T HN 0.193 nan 8.240 nan 0.000 0.473 120 P HA 0.154 nan 4.420 nan 0.000 0.264 120 P C 0.822 178.110 177.300 -0.020 0.000 1.183 120 P CA -0.167 62.926 63.100 -0.012 0.000 0.763 120 P CB 0.738 32.422 31.700 -0.027 0.000 0.807 121 R N 2.024 122.511 120.500 -0.021 0.000 2.105 121 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 121 R C 1.829 178.097 176.300 -0.052 0.000 1.135 121 R CA 1.144 57.227 56.100 -0.029 0.000 0.967 121 R CB -0.936 29.350 30.300 -0.024 0.000 0.861 121 R HN 0.302 nan 8.270 nan 0.000 0.442 122 V N 1.439 121.315 119.914 -0.063 0.000 2.324 122 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 122 V C 2.164 178.185 176.094 -0.121 0.000 1.060 122 V CA 1.831 64.070 62.300 -0.102 0.000 1.042 122 V CB -0.479 31.293 31.823 -0.086 0.000 0.650 122 V HN 0.271 nan 8.190 nan 0.000 0.450 123 L N -0.137 121.042 121.223 -0.072 0.000 2.027 123 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 123 L C 2.493 179.344 176.870 -0.031 0.000 1.074 123 L CA 2.183 56.993 54.840 -0.050 0.000 0.745 123 L CB -0.771 41.271 42.059 -0.027 0.000 0.898 123 L HN 0.256 nan 8.230 nan 0.000 0.433 124 S N -0.306 115.380 115.700 -0.022 0.000 2.368 124 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 124 S C 1.771 176.363 174.600 -0.013 0.000 1.030 124 S CA 1.561 59.761 58.200 0.001 0.000 0.999 124 S CB -0.323 62.877 63.200 -0.001 0.000 0.844 124 S HN 0.559 nan 8.310 nan 0.000 0.459 125 E N 1.160 121.325 120.200 -0.059 0.000 2.106 125 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 125 E C 2.312 178.830 176.600 -0.137 0.000 0.984 125 E CA 0.886 57.235 56.400 -0.086 0.000 0.806 125 E CB -0.217 29.414 29.700 -0.114 0.000 0.750 125 E HN 0.506 nan 8.360 nan 0.000 0.458 126 A N 1.050 123.735 122.820 -0.225 0.000 1.898 126 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 126 A C 2.147 179.781 177.584 0.083 0.000 1.181 126 A CA 0.999 52.849 52.037 -0.312 0.000 0.620 126 A CB -0.468 18.325 19.000 -0.345 0.000 0.819 126 A HN 0.142 nan 8.150 nan 0.000 0.442 127 I N -0.572 120.057 120.570 0.099 0.000 2.493 127 I HA -0.172 3.998 4.170 -0.001 0.000 0.254 127 I C 2.304 178.505 176.117 0.141 0.000 1.160 127 I CA 0.988 62.398 61.300 0.184 0.000 1.445 127 I CB -0.009 38.126 38.000 0.223 0.000 1.086 127 I HN 0.339 nan 8.210 nan 0.000 0.433 128 A N -0.421 122.456 122.820 0.095 0.000 2.379 128 A HA 0.156 4.476 4.320 -0.001 0.000 0.236 128 A C 1.038 178.669 177.584 0.078 0.000 1.272 128 A CA -0.091 51.990 52.037 0.073 0.000 0.886 128 A CB -0.167 18.863 19.000 0.050 0.000 0.962 128 A HN 0.257 nan 8.150 nan 0.000 0.504 129 S N 1.023 116.797 115.700 0.123 0.000 2.572 129 S HA 0.263 4.733 4.470 -0.001 0.000 0.279 129 S C -0.705 173.965 174.600 0.117 0.000 1.341 129 S CA -0.808 57.486 58.200 0.157 0.000 1.043 129 S CB 0.720 64.126 63.200 0.343 0.000 0.887 129 S HN 0.340 nan 8.310 nan 0.000 0.516 130 P HA -0.036 nan 4.420 nan 0.000 0.223 130 P C 0.070 177.401 177.300 0.051 0.000 1.151 130 P CA 0.484 63.620 63.100 0.060 0.000 0.787 130 P CB -0.169 31.561 31.700 0.050 0.000 0.788 131 D N 0.746 121.188 120.400 0.069 0.000 2.441 131 D HA -0.026 4.613 4.640 -0.001 0.000 0.243 131 D C 1.342 177.651 176.300 0.015 0.000 1.257 131 D CA -0.029 53.980 54.000 0.016 0.000 1.027 131 D CB 0.231 41.010 40.800 -0.034 0.000 1.084 131 D HN -0.242 nan 8.370 nan 0.000 0.514 132 R N 3.193 123.697 120.500 0.006 0.000 2.115 132 R HA -0.003 4.337 4.340 -0.001 0.000 0.230 132 R C 1.793 178.089 176.300 -0.006 0.000 1.111 132 R CA 1.628 57.733 56.100 0.009 0.000 0.976 132 R CB -0.366 29.933 30.300 -0.002 0.000 0.870 132 R HN 0.390 nan 8.270 nan 0.000 0.445 133 A N -0.106 122.696 122.820 -0.031 0.000 1.929 133 A HA 0.073 4.393 4.320 -0.001 0.000 0.216 133 A C 2.280 179.829 177.584 -0.059 0.000 1.176 133 A CA 1.387 53.400 52.037 -0.040 0.000 0.628 133 A CB -0.824 18.145 19.000 -0.051 0.000 0.816 133 A HN 0.402 nan 8.150 nan 0.000 0.444 134 A N -0.092 122.647 122.820 -0.135 0.000 1.969 134 A HA 0.204 4.524 4.320 -0.001 0.000 0.218 134 A C 2.439 180.020 177.584 -0.004 0.000 1.169 134 A CA 1.870 53.735 52.037 -0.287 0.000 0.635 134 A CB -0.836 17.677 19.000 -0.811 0.000 0.810 134 A HN 0.952 nan 8.150 nan 0.000 0.445 135 A N -0.083 122.814 122.820 0.128 0.000 1.898 135 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 135 A C 2.166 179.871 177.584 0.201 0.000 1.181 135 A CA 1.990 54.175 52.037 0.247 0.000 0.620 135 A CB -0.424 18.682 19.000 0.177 0.000 0.819 135 A HN 0.444 nan 8.150 nan 0.000 0.442 136 R N 0.190 120.755 120.500 0.107 0.000 2.081 136 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 136 R C 2.192 178.584 176.300 0.153 0.000 1.131 136 R CA 1.882 58.040 56.100 0.098 0.000 0.960 136 R CB -0.590 29.725 30.300 0.024 0.000 0.856 136 R HN 0.546 nan 8.270 nan 0.000 0.436 137 R N -0.454 120.111 120.500 0.109 0.000 2.081 137 R HA -0.046 4.294 4.340 -0.001 0.000 0.235 137 R C 2.207 178.598 176.300 0.153 0.000 1.131 137 R CA 1.465 57.625 56.100 0.100 0.000 0.960 137 R CB -0.458 29.866 30.300 0.041 0.000 0.856 137 R HN 0.335 nan 8.270 nan 0.000 0.436 138 A N 0.500 123.451 122.820 0.219 0.000 1.902 138 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 138 A C 1.954 179.649 177.584 0.184 0.000 1.181 138 A CA 1.077 53.246 52.037 0.219 0.000 0.623 138 A CB -0.633 18.539 19.000 0.287 0.000 0.818 138 A HN 0.341 nan 8.150 nan 0.000 0.443 139 F N 0.821 120.822 119.950 0.085 0.000 2.102 139 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 139 F C 2.374 178.205 175.800 0.052 0.000 1.105 139 F CA 2.063 60.102 58.000 0.066 0.000 1.239 139 F CB 0.046 39.082 39.000 0.060 0.000 0.991 139 F HN 0.208 nan 8.300 nan 0.000 0.474 140 E N 0.912 121.269 120.200 0.262 0.000 2.110 140 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 140 E C 1.343 177.977 176.600 0.057 0.000 0.988 140 E CA 0.799 57.291 56.400 0.153 0.000 0.804 140 E CB -0.944 28.838 29.700 0.136 0.000 0.745 140 E HN 0.386 nan 8.360 nan 0.000 0.458 147 R N 1.123 121.050 120.500 -0.956 0.000 2.570 147 R HA 0.255 4.594 4.340 -0.001 0.000 0.277 147 R C -0.121 175.831 176.300 -0.579 0.000 1.039 147 R CA -0.260 55.007 56.100 -1.388 0.000 1.065 147 R CB 0.066 29.428 30.300 -1.564 0.000 0.964 147 R HN 0.189 nan 8.270 nan 0.000 0.428 148 I N 3.769 124.094 120.570 -0.408 0.000 2.471 148 I HA -0.006 4.163 4.170 -0.001 0.000 0.286 148 I C 0.108 176.121 176.117 -0.172 0.000 1.079 148 I CA -0.017 61.159 61.300 -0.206 0.000 1.398 148 I CB 0.752 38.682 38.000 -0.117 0.000 1.403 148 I HN 0.637 nan 8.210 nan 0.000 0.530 149 D N 6.082 126.406 120.400 -0.127 0.000 2.396 149 D HA 0.322 4.962 4.640 -0.001 0.000 0.225 149 D C 1.242 177.507 176.300 -0.059 0.000 1.121 149 D CA -0.350 53.596 54.000 -0.090 0.000 0.853 149 D CB 0.753 41.508 40.800 -0.076 0.000 1.043 149 D HN 0.405 nan 8.370 nan 0.000 0.500 150 I N 3.071 123.609 120.570 -0.052 0.000 2.226 150 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 150 I C 2.316 178.419 176.117 -0.023 0.000 1.100 150 I CA 1.061 62.337 61.300 -0.039 0.000 1.374 150 I CB -0.170 37.808 38.000 -0.037 0.000 1.057 150 I HN 0.527 nan 8.210 nan 0.000 0.413 151 A N 0.345 123.154 122.820 -0.020 0.000 1.908 151 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 151 A C 2.385 179.972 177.584 0.004 0.000 1.181 151 A CA 2.576 54.609 52.037 -0.006 0.000 0.627 151 A CB -1.115 17.880 19.000 -0.009 0.000 0.818 151 A HN 0.400 nan 8.150 nan 0.000 0.445 152 T N 0.351 114.902 114.554 -0.004 0.000 2.777 152 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 152 T C 1.777 176.490 174.700 0.022 0.000 1.040 152 T CA 1.250 63.353 62.100 0.005 0.000 1.141 152 T CB -0.253 68.610 68.868 -0.009 0.000 0.868 152 T HN 0.312 nan 8.240 nan 0.000 0.444 153 I N 1.632 122.211 120.570 0.014 0.000 2.286 153 I HA -0.115 4.054 4.170 -0.001 0.000 0.248 153 I C 2.358 178.523 176.117 0.079 0.000 1.115 153 I CA 1.470 62.792 61.300 0.036 0.000 1.392 153 I CB -1.073 36.928 38.000 0.001 0.000 1.065 153 I HN 0.413 nan 8.210 nan 0.000 0.418 154 E N 0.542 120.775 120.200 0.054 0.000 2.106 154 E HA -0.236 4.114 4.350 -0.001 0.000 0.192 154 E C 2.194 178.875 176.600 0.135 0.000 0.984 154 E CA 1.008 57.461 56.400 0.088 0.000 0.806 154 E CB -0.042 29.682 29.700 0.041 0.000 0.750 154 E HN 0.394 nan 8.360 nan 0.000 0.458 155 K N 0.758 121.210 120.400 0.086 0.000 2.057 155 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 155 K C 2.133 178.779 176.600 0.077 0.000 1.050 155 K CA 1.046 57.374 56.287 0.069 0.000 0.935 155 K CB -0.057 32.467 32.500 0.041 0.000 0.715 155 K HN 0.069 nan 8.250 nan 0.000 0.439 156 A N 0.676 123.549 122.820 0.088 0.000 1.902 156 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 156 A C 1.990 179.641 177.584 0.111 0.000 1.181 156 A CA 1.298 53.386 52.037 0.086 0.000 0.623 156 A CB -0.815 18.238 19.000 0.089 0.000 0.818 156 A HN 0.511 nan 8.150 nan 0.000 0.443 157 F N 0.425 120.388 119.950 0.020 0.000 2.171 157 F HA 0.023 4.550 4.527 -0.001 0.000 0.300 157 F C 1.269 177.080 175.800 0.018 0.000 1.090 157 F CA 1.543 59.557 58.000 0.024 0.000 1.293 157 F CB -0.097 38.917 39.000 0.023 0.000 1.013 157 F HN 0.095 nan 8.300 nan 0.000 0.486 158 K N 0.000 120.444 120.400 0.074 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 158 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 158 K CB 0.000 32.544 32.500 0.073 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543