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 1qmv_1_C DATA FIRST_RESID 3 DATA SEQUENCE SGNARIGKPA PDFKATAVVD GAFKEVKLSD YKGKYVVLFF YPLDFTFVXP DATA SEQUENCE TEIIAFSNRA EDFRKLGCEV LGVSVDSQFT HLAWINTPRK EGGLGPLNIP DATA SEQUENCE LLADVTRRLS EDYGVLKTDE GIAYRGLFII DGKGVLRQIT VNDLPVGRSV DATA SEQUENCE DEALRLVQAF QYTDEHGEVC PAGWKPGSDT IKPNVDDSKE YFSKHN 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 0.000 174.584 174.600 -0.026 0.000 1.055 3 S CA 0.000 58.232 58.200 0.053 0.000 1.107 3 S CB 0.000 63.312 63.200 0.187 0.000 0.593 4 G N 4.385 113.164 108.800 -0.034 0.000 2.602 4 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.310 4 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.310 4 G C 0.548 175.388 174.900 -0.100 0.000 1.183 4 G CA 0.839 45.897 45.100 -0.070 0.000 0.979 4 G HN 0.596 nan 8.290 nan 0.000 0.545 5 N N 2.107 120.708 118.700 -0.166 0.000 2.299 5 N HA 0.406 5.146 4.740 -0.000 0.000 0.187 5 N C 0.879 176.258 175.510 -0.217 0.000 1.099 5 N CA 0.881 53.830 53.050 -0.168 0.000 0.867 5 N CB 0.382 38.767 38.487 -0.171 0.000 0.974 5 N HN 0.918 nan 8.380 nan 0.000 0.477 6 A N 1.165 123.811 122.820 -0.290 0.000 2.362 6 A HA 0.536 4.855 4.320 -0.000 0.000 0.276 6 A C 0.121 177.655 177.584 -0.083 0.000 1.153 6 A CA -0.066 51.802 52.037 -0.282 0.000 0.813 6 A CB 0.299 19.038 19.000 -0.436 0.000 1.081 6 A HN 0.121 nan 8.150 nan 0.000 0.507 7 R N 2.248 122.718 120.500 -0.051 0.000 2.604 7 R HA 0.386 4.725 4.340 -0.000 0.000 0.281 7 R C -0.723 175.586 176.300 0.015 0.000 1.020 7 R CA -0.874 55.225 56.100 -0.002 0.000 0.899 7 R CB 1.588 31.878 30.300 -0.017 0.000 1.205 7 R HN 0.654 nan 8.270 nan 0.000 0.450 8 I N 2.309 122.901 120.570 0.037 0.000 2.775 8 I HA -0.038 4.131 4.170 -0.000 0.000 0.290 8 I C 1.498 177.622 176.117 0.012 0.000 1.203 8 I CA 1.524 62.843 61.300 0.031 0.000 1.433 8 I CB 0.314 38.340 38.000 0.045 0.000 1.354 8 I HN 1.057 nan 8.210 nan 0.000 0.579 9 G N 5.096 113.894 108.800 -0.003 0.000 2.179 9 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 9 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 9 G C 0.345 175.236 174.900 -0.014 0.000 0.977 9 G CA 0.515 45.612 45.100 -0.006 0.000 0.641 9 G HN 0.703 nan 8.290 nan 0.000 0.533 10 K N 0.569 120.957 120.400 -0.020 0.000 2.281 10 K HA 0.649 4.968 4.320 -0.000 0.000 0.242 10 K C -2.745 173.832 176.600 -0.038 0.000 0.971 10 K CA -2.334 53.935 56.287 -0.029 0.000 0.834 10 K CB 2.032 34.511 32.500 -0.034 0.000 1.181 10 K HN -0.070 nan 8.250 nan 0.000 0.435 11 P HA -0.048 nan 4.420 nan 0.000 0.262 11 P C -1.166 176.103 177.300 -0.051 0.000 1.182 11 P CA 0.125 63.200 63.100 -0.043 0.000 0.761 11 P CB 0.740 32.414 31.700 -0.043 0.000 0.795 12 A N 6.136 128.941 122.820 -0.024 0.000 2.498 12 A HA 0.254 4.573 4.320 -0.000 0.000 0.239 12 A C -1.957 175.600 177.584 -0.044 0.000 1.068 12 A CA -0.939 51.092 52.037 -0.011 0.000 0.766 12 A CB -1.193 17.896 19.000 0.148 0.000 1.003 12 A HN 0.425 nan 8.150 nan 0.000 0.497 13 P HA 0.020 nan 4.420 nan 0.000 0.261 13 P C -0.355 177.011 177.300 0.110 0.000 1.183 13 P CA 0.242 63.252 63.100 -0.150 0.000 0.761 13 P CB 0.410 31.833 31.700 -0.462 0.000 0.785 14 D N 2.653 123.082 120.400 0.049 0.000 2.382 14 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 14 D C -0.552 175.846 176.300 0.164 0.000 1.146 14 D CA 0.375 54.389 54.000 0.025 0.000 0.897 14 D CB 0.127 40.907 40.800 -0.032 0.000 1.197 14 D HN 0.206 nan 8.370 nan 0.000 0.432 15 F N -0.607 119.386 119.950 0.071 0.000 2.686 15 F HA 0.609 5.136 4.527 -0.000 0.000 0.311 15 F C -1.009 174.812 175.800 0.034 0.000 1.128 15 F CA -1.187 56.850 58.000 0.062 0.000 0.946 15 F CB 1.364 40.410 39.000 0.076 0.000 1.336 15 F HN 0.197 nan 8.300 nan 0.000 0.457 16 K N 1.468 122.054 120.400 0.311 0.000 2.527 16 K HA 0.875 5.195 4.320 -0.000 0.000 0.260 16 K C -2.033 174.673 176.600 0.176 0.000 0.937 16 K CA -0.785 55.617 56.287 0.192 0.000 0.826 16 K CB 2.453 34.998 32.500 0.075 0.000 1.359 16 K HN 1.427 nan 8.250 nan 0.000 0.434 17 A N 1.488 124.386 122.820 0.130 0.000 2.608 17 A HA 0.474 4.794 4.320 -0.000 0.000 0.292 17 A C -1.239 176.355 177.584 0.017 0.000 1.066 17 A CA -0.714 51.352 52.037 0.048 0.000 0.676 17 A CB 1.591 20.597 19.000 0.010 0.000 1.277 17 A HN 0.527 nan 8.150 nan 0.000 0.413 18 T N 1.451 115.984 114.554 -0.035 0.000 2.884 18 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 18 T C 0.339 175.003 174.700 -0.059 0.000 0.998 18 T CA 0.841 62.901 62.100 -0.066 0.000 1.124 18 T CB 0.935 69.703 68.868 -0.166 0.000 0.931 18 T HN 1.527 nan 8.240 nan 0.000 0.531 19 A N 2.641 125.458 122.820 -0.005 0.000 2.423 19 A HA 0.741 5.061 4.320 -0.000 0.000 0.304 19 A C -0.651 177.000 177.584 0.111 0.000 1.104 19 A CA -0.730 51.330 52.037 0.038 0.000 0.757 19 A CB 1.404 20.429 19.000 0.042 0.000 1.313 19 A HN 0.631 nan 8.150 nan 0.000 0.423 20 V N 1.602 121.603 119.914 0.144 0.000 2.385 20 V HA 0.419 4.539 4.120 -0.000 0.000 0.269 20 V C -0.491 175.661 176.094 0.096 0.000 1.043 20 V CA -0.203 62.220 62.300 0.204 0.000 0.906 20 V CB 0.931 32.892 31.823 0.230 0.000 0.995 20 V HN 0.571 nan 8.190 nan 0.000 0.467 21 V N 4.346 124.311 119.914 0.084 0.000 2.443 21 V HA 0.428 4.548 4.120 -0.000 0.000 0.293 21 V C 0.014 176.122 176.094 0.023 0.000 1.021 21 V CA -0.641 61.686 62.300 0.045 0.000 0.848 21 V CB 1.425 33.278 31.823 0.049 0.000 0.998 21 V HN 0.947 nan 8.190 nan 0.000 0.424 22 D N 4.399 124.805 120.400 0.011 0.000 2.689 22 D HA -0.193 4.447 4.640 -0.000 0.000 0.237 22 D C 1.354 177.646 176.300 -0.015 0.000 1.148 22 D CA 1.639 55.639 54.000 -0.002 0.000 0.656 22 D CB -0.887 39.913 40.800 0.000 0.000 1.050 22 D HN 1.429 nan 8.370 nan 0.000 0.426 23 G N -1.530 107.264 108.800 -0.011 0.000 2.166 23 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.260 23 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.260 23 G C 0.371 175.207 174.900 -0.106 0.000 0.986 23 G CA 0.916 45.996 45.100 -0.032 0.000 0.683 23 G HN 1.249 nan 8.290 nan 0.000 0.527 24 A N -0.956 121.803 122.820 -0.101 0.000 2.479 24 A HA 0.885 5.205 4.320 -0.000 0.000 0.296 24 A C -0.575 176.972 177.584 -0.062 0.000 1.121 24 A CA -0.870 51.035 52.037 -0.220 0.000 0.743 24 A CB 1.075 19.994 19.000 -0.136 0.000 1.323 24 A HN 0.603 nan 8.150 nan 0.000 0.415 25 F N 0.878 120.799 119.950 -0.048 0.000 2.385 25 F HA 0.712 5.238 4.527 -0.000 0.000 0.336 25 F C 0.595 176.374 175.800 -0.036 0.000 1.100 25 F CA -0.529 57.433 58.000 -0.064 0.000 1.116 25 F CB 1.234 40.164 39.000 -0.117 0.000 1.166 25 F HN 0.608 nan 8.300 nan 0.000 0.511 26 K N 1.279 121.784 120.400 0.175 0.000 2.551 26 K HA 0.273 4.593 4.320 -0.000 0.000 0.269 26 K C -1.363 175.275 176.600 0.065 0.000 0.949 26 K CA -0.722 55.621 56.287 0.093 0.000 0.849 26 K CB 2.367 34.910 32.500 0.070 0.000 1.411 26 K HN 0.748 nan 8.250 nan 0.000 0.432 27 E N 2.077 122.304 120.200 0.045 0.000 2.313 27 E HA 0.301 4.651 4.350 -0.000 0.000 0.276 27 E C -1.348 175.281 176.600 0.048 0.000 1.031 27 E CA -0.634 55.788 56.400 0.037 0.000 0.857 27 E CB 1.222 30.935 29.700 0.023 0.000 1.040 27 E HN 0.254 nan 8.360 nan 0.000 0.408 28 V N 5.193 125.154 119.914 0.079 0.000 2.588 28 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 28 V C -0.543 175.637 176.094 0.143 0.000 1.042 28 V CA -0.698 61.681 62.300 0.132 0.000 0.877 28 V CB 1.679 33.624 31.823 0.204 0.000 0.996 28 V HN 0.745 nan 8.190 nan 0.000 0.425 29 K N 3.395 123.838 120.400 0.071 0.000 2.477 29 K HA 0.578 4.898 4.320 -0.000 0.000 0.255 29 K C 0.182 176.667 176.600 -0.192 0.000 0.952 29 K CA -0.861 55.391 56.287 -0.058 0.000 0.826 29 K CB 2.342 34.798 32.500 -0.073 0.000 1.331 29 K HN 0.325 nan 8.250 nan 0.000 0.437 30 L N 2.037 122.879 121.223 -0.634 0.000 2.131 30 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 30 L C 2.154 178.919 176.870 -0.176 0.000 1.092 30 L CA 2.444 56.930 54.840 -0.589 0.000 0.759 30 L CB -0.643 40.859 42.059 -0.927 0.000 0.903 30 L HN 0.929 nan 8.230 nan 0.000 0.435 31 S N -1.895 113.693 115.700 -0.186 0.000 2.442 31 S HA -0.157 4.312 4.470 -0.000 0.000 0.236 31 S C 1.578 176.088 174.600 -0.149 0.000 1.007 31 S CA 0.956 59.080 58.200 -0.128 0.000 0.965 31 S CB -0.700 62.433 63.200 -0.112 0.000 0.773 31 S HN 0.500 nan 8.310 nan 0.000 0.504 32 D N 0.929 121.182 120.400 -0.245 0.000 2.218 32 D HA -0.068 4.571 4.640 -0.000 0.000 0.204 32 D C 0.616 176.597 176.300 -0.532 0.000 0.976 32 D CA 1.071 54.812 54.000 -0.432 0.000 0.853 32 D CB -0.339 40.050 40.800 -0.685 0.000 0.939 32 D HN 0.639 nan 8.370 nan 0.000 0.481 33 Y N 0.453 120.715 120.300 -0.063 0.000 2.493 33 Y HA 0.135 4.684 4.550 -0.000 0.000 0.275 33 Y C 0.686 176.567 175.900 -0.032 0.000 1.183 33 Y CA -0.411 57.670 58.100 -0.031 0.000 1.258 33 Y CB 0.120 38.567 38.460 -0.022 0.000 1.108 33 Y HN -0.387 nan 8.280 nan 0.000 0.521 34 K N 0.833 121.245 120.400 0.020 0.000 2.491 34 K HA 0.093 4.412 4.320 -0.000 0.000 0.279 34 K C 1.220 177.835 176.600 0.024 0.000 1.026 34 K CA 1.125 57.415 56.287 0.006 0.000 1.070 34 K CB 0.267 32.751 32.500 -0.026 0.000 0.887 34 K HN 0.604 nan 8.250 nan 0.000 0.481 35 G N 2.561 111.381 108.800 0.032 0.000 2.175 35 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 35 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 35 G C -0.045 174.915 174.900 0.100 0.000 0.982 35 G CA 0.050 45.181 45.100 0.051 0.000 0.641 35 G HN 0.506 nan 8.290 nan 0.000 0.527 36 K N -0.593 119.883 120.400 0.127 0.000 2.385 36 K HA 0.590 4.909 4.320 -0.000 0.000 0.248 36 K C -0.828 175.892 176.600 0.201 0.000 0.955 36 K CA -0.988 55.418 56.287 0.199 0.000 0.816 36 K CB 1.742 34.384 32.500 0.237 0.000 1.250 36 K HN 0.029 nan 8.250 nan 0.000 0.434 37 Y N 0.572 120.940 120.300 0.113 0.000 2.314 37 Y HA 0.187 4.737 4.550 -0.000 0.000 0.334 37 Y C 0.189 176.133 175.900 0.074 0.000 1.266 37 Y CA 0.032 58.194 58.100 0.103 0.000 1.391 37 Y CB 1.044 39.585 38.460 0.135 0.000 1.306 37 Y HN 0.123 nan 8.280 nan 0.000 0.558 38 V N 3.068 123.057 119.914 0.125 0.000 2.709 38 V HA 0.359 4.479 4.120 -0.000 0.000 0.308 38 V C -1.089 175.038 176.094 0.054 0.000 1.062 38 V CA -1.061 61.246 62.300 0.011 0.000 0.901 38 V CB 1.932 33.695 31.823 -0.100 0.000 1.003 38 V HN 0.399 nan 8.190 nan 0.000 0.425 39 V N 5.635 125.533 119.914 -0.027 0.000 2.311 39 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 39 V C -0.418 175.604 176.094 -0.121 0.000 1.022 39 V CA -0.399 61.871 62.300 -0.049 0.000 0.830 39 V CB 1.354 33.072 31.823 -0.175 0.000 1.012 39 V HN 0.639 nan 8.190 nan 0.000 0.452 40 L N 8.052 129.247 121.223 -0.048 0.000 2.265 40 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 40 L C -0.657 176.189 176.870 -0.039 0.000 1.033 40 L CA -0.143 54.589 54.840 -0.181 0.000 0.814 40 L CB 0.840 42.743 42.059 -0.260 0.000 1.203 40 L HN 0.559 nan 8.230 nan 0.000 0.423 41 F N 3.555 123.310 119.950 -0.324 0.000 2.467 41 F HA 0.684 5.211 4.527 -0.000 0.000 0.336 41 F C -1.188 174.538 175.800 -0.123 0.000 1.123 41 F CA -1.244 56.664 58.000 -0.153 0.000 0.964 41 F CB 0.488 39.312 39.000 -0.294 0.000 1.136 41 F HN 0.215 nan 8.300 nan 0.000 0.447 42 F N 4.225 124.214 119.950 0.065 0.000 2.375 42 F HA 0.525 5.052 4.527 -0.000 0.000 0.333 42 F C -0.136 175.791 175.800 0.212 0.000 1.104 42 F CA -0.476 57.526 58.000 0.003 0.000 1.149 42 F CB 0.989 40.017 39.000 0.047 0.000 1.190 42 F HN 0.639 nan 8.300 nan 0.000 0.533 43 Y N 1.217 121.637 120.300 0.200 0.000 2.588 43 Y HA 0.532 5.082 4.550 -0.000 0.000 0.343 43 Y C -2.627 173.363 175.900 0.150 0.000 1.065 43 Y CA -2.686 55.541 58.100 0.211 0.000 1.038 43 Y CB 0.869 39.473 38.460 0.240 0.000 1.297 43 Y HN 0.216 nan 8.280 nan 0.000 0.467 44 P HA 0.062 nan 4.420 nan 0.000 0.213 44 P C -0.461 176.829 177.300 -0.016 0.000 1.169 44 P CA 1.152 64.275 63.100 0.039 0.000 0.885 44 P CB 1.341 33.079 31.700 0.062 0.000 0.779 45 L N -0.875 120.414 121.223 0.110 0.000 2.482 45 L HA 0.359 4.699 4.340 -0.000 0.000 0.263 45 L C -0.659 176.219 176.870 0.013 0.000 0.957 45 L CA -1.059 53.796 54.840 0.024 0.000 0.836 45 L CB 2.316 44.352 42.059 -0.038 0.000 1.324 45 L HN -0.265 nan 8.230 nan 0.000 0.406 46 D N 1.321 121.652 120.400 -0.116 0.000 2.368 46 D HA 0.267 4.907 4.640 -0.000 0.000 0.240 46 D C 0.148 175.849 176.300 -0.998 0.000 1.169 46 D CA 0.586 54.094 54.000 -0.819 0.000 0.906 46 D CB 0.297 40.829 40.800 -0.447 0.000 1.187 46 D HN 0.367 nan 8.370 nan 0.000 0.435 47 F N -1.981 116.784 119.950 -1.974 0.000 3.074 47 F HA -0.277 4.249 4.527 -0.000 0.000 0.289 47 F C 1.127 176.526 175.800 -0.670 0.000 0.863 47 F CA 0.843 58.214 58.000 -1.047 0.000 1.121 47 F CB -2.312 36.300 39.000 -0.647 0.000 1.169 47 F HN 0.353 nan 8.300 nan 0.000 0.570 48 T N -4.192 110.025 114.554 -0.561 0.000 2.688 48 T HA 0.754 5.104 4.350 -0.000 0.000 0.249 48 T C 0.756 174.981 174.700 -0.790 0.000 0.944 48 T CA 0.012 61.555 62.100 -0.928 0.000 1.058 48 T CB 0.852 69.402 68.868 -0.530 0.000 1.673 48 T HN -0.138 nan 8.240 nan 0.000 0.565 49 F N -0.074 119.968 119.950 0.154 0.000 2.482 49 F HA 0.446 4.973 4.527 -0.000 0.000 0.278 49 F C 1.444 177.322 175.800 0.130 0.000 0.969 49 F CA -0.468 57.615 58.000 0.138 0.000 1.223 49 F CB -0.809 38.251 39.000 0.100 0.000 1.140 49 F HN 0.203 nan 8.300 nan 0.000 0.672 53 T N -0.696 113.844 114.554 -0.024 0.000 2.821 53 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 53 T C 1.609 176.266 174.700 -0.072 0.000 1.046 53 T CA 1.815 63.891 62.100 -0.039 0.000 1.139 53 T CB -0.151 68.719 68.868 0.003 0.000 0.871 53 T HN 0.305 nan 8.240 nan 0.000 0.454 54 E N 0.796 120.967 120.200 -0.047 0.000 2.046 54 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 54 E C 2.245 178.813 176.600 -0.054 0.000 0.982 54 E CA 1.098 57.460 56.400 -0.064 0.000 0.800 54 E CB -0.268 29.447 29.700 0.025 0.000 0.756 54 E HN 0.528 nan 8.360 nan 0.000 0.449 55 I N 1.142 121.681 120.570 -0.052 0.000 2.208 55 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 55 I C 2.354 178.443 176.117 -0.048 0.000 1.097 55 I CA 1.172 62.471 61.300 -0.002 0.000 1.363 55 I CB -0.214 37.631 38.000 -0.257 0.000 1.051 55 I HN 0.096 nan 8.210 nan 0.000 0.413 56 I N 0.554 121.041 120.570 -0.138 0.000 2.315 56 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 56 I C 2.770 178.830 176.117 -0.095 0.000 1.117 56 I CA 1.225 62.450 61.300 -0.126 0.000 1.404 56 I CB -0.451 37.461 38.000 -0.147 0.000 1.071 56 I HN 0.184 nan 8.210 nan 0.000 0.419 57 A N 0.737 123.478 122.820 -0.133 0.000 1.877 57 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 57 A C 2.097 179.560 177.584 -0.201 0.000 1.186 57 A CA 1.576 53.495 52.037 -0.196 0.000 0.620 57 A CB -0.948 17.868 19.000 -0.306 0.000 0.822 57 A HN 0.308 nan 8.150 nan 0.000 0.443 58 F N 0.071 119.916 119.950 -0.174 0.000 2.146 58 F HA -0.123 4.403 4.527 -0.000 0.000 0.298 58 F C 3.011 178.769 175.800 -0.070 0.000 1.096 58 F CA 1.554 59.447 58.000 -0.178 0.000 1.275 58 F CB -0.586 38.181 39.000 -0.388 0.000 1.008 58 F HN 0.259 nan 8.300 nan 0.000 0.480 59 S N 0.160 115.930 115.700 0.116 0.000 2.359 59 S HA -0.213 4.256 4.470 -0.000 0.000 0.224 59 S C 2.068 176.695 174.600 0.046 0.000 1.035 59 S CA 1.770 60.006 58.200 0.061 0.000 1.018 59 S CB -0.403 62.797 63.200 -0.001 0.000 0.876 59 S HN 0.332 nan 8.310 nan 0.000 0.448 60 N N 1.168 119.876 118.700 0.013 0.000 2.223 60 N HA 0.003 4.743 4.740 -0.000 0.000 0.185 60 N C 1.344 176.877 175.510 0.037 0.000 1.016 60 N CA 0.866 53.919 53.050 0.005 0.000 0.863 60 N CB -0.260 38.210 38.487 -0.028 0.000 0.983 60 N HN 0.382 nan 8.380 nan 0.000 0.429 61 R N 0.260 120.806 120.500 0.077 0.000 2.359 61 R HA 0.324 4.664 4.340 -0.000 0.000 0.231 61 R C 1.437 177.912 176.300 0.293 0.000 0.913 61 R CA -0.013 56.175 56.100 0.148 0.000 1.075 61 R CB -0.180 30.224 30.300 0.174 0.000 1.087 61 R HN 0.115 nan 8.270 nan 0.000 0.515 62 A N 1.580 124.539 122.820 0.231 0.000 1.917 62 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 62 A C 1.781 179.519 177.584 0.257 0.000 1.182 62 A CA 1.341 53.528 52.037 0.249 0.000 0.633 62 A CB -0.088 18.993 19.000 0.134 0.000 0.819 62 A HN 0.118 nan 8.150 nan 0.000 0.448 63 E N 0.361 120.661 120.200 0.166 0.000 2.204 63 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 63 E C 1.310 177.980 176.600 0.116 0.000 0.989 63 E CA 1.075 57.550 56.400 0.125 0.000 0.824 63 E CB -0.401 29.344 29.700 0.075 0.000 0.756 63 E HN 0.602 nan 8.360 nan 0.000 0.477 64 D N -0.067 120.396 120.400 0.105 0.000 2.144 64 D HA -0.116 4.523 4.640 -0.000 0.000 0.200 64 D C 1.774 178.046 176.300 -0.046 0.000 0.978 64 D CA 0.759 54.748 54.000 -0.018 0.000 0.833 64 D CB -0.329 40.397 40.800 -0.124 0.000 0.961 64 D HN 0.199 nan 8.370 nan 0.000 0.470 65 F N 1.018 121.011 119.950 0.073 0.000 2.163 65 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 65 F C 2.542 178.391 175.800 0.082 0.000 1.094 65 F CA 0.658 58.710 58.000 0.088 0.000 1.290 65 F CB -0.294 38.777 39.000 0.118 0.000 1.017 65 F HN -0.205 nan 8.300 nan 0.000 0.483 66 R N 0.642 121.305 120.500 0.272 0.000 2.105 66 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 66 R C 2.014 178.392 176.300 0.130 0.000 1.135 66 R CA 1.387 57.597 56.100 0.183 0.000 0.967 66 R CB -0.385 30.003 30.300 0.146 0.000 0.861 66 R HN 0.285 nan 8.270 nan 0.000 0.442 67 K N 0.567 121.027 120.400 0.100 0.000 2.152 67 K HA -0.117 4.202 4.320 -0.000 0.000 0.206 67 K C 1.668 178.307 176.600 0.066 0.000 1.048 67 K CA 1.038 57.364 56.287 0.066 0.000 0.933 67 K CB -0.074 32.450 32.500 0.039 0.000 0.721 67 K HN 0.223 nan 8.250 nan 0.000 0.447 68 L N -0.021 121.246 121.223 0.074 0.000 2.599 68 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 68 L C 0.845 177.774 176.870 0.098 0.000 1.141 68 L CA 0.174 55.054 54.840 0.066 0.000 0.877 68 L CB -0.311 41.774 42.059 0.042 0.000 1.009 68 L HN 0.376 nan 8.230 nan 0.000 0.447 69 G N 0.343 109.219 108.800 0.127 0.000 2.212 69 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.255 69 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.255 69 G C -0.147 174.882 174.900 0.214 0.000 1.062 69 G CA 0.111 45.303 45.100 0.154 0.000 0.815 69 G HN 0.393 nan 8.290 nan 0.000 0.497 70 C N 0.696 120.135 119.300 0.232 0.000 2.364 70 C HA 0.737 5.197 4.460 -0.000 0.000 0.324 70 C C -0.042 175.085 174.990 0.229 0.000 1.234 70 C CA -1.041 58.148 59.018 0.285 0.000 1.417 70 C CB 1.222 29.183 27.740 0.368 0.000 2.101 70 C HN 0.440 nan 8.230 nan 0.000 0.466 71 E N 3.393 123.676 120.200 0.137 0.000 2.231 71 E HA 0.465 4.815 4.350 -0.000 0.000 0.277 71 E C -0.746 175.794 176.600 -0.099 0.000 0.999 71 E CA -0.241 56.180 56.400 0.034 0.000 0.827 71 E CB 2.067 31.766 29.700 -0.001 0.000 1.101 71 E HN 0.570 nan 8.360 nan 0.000 0.393 72 V N 4.216 124.049 119.914 -0.135 0.000 2.435 72 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 72 V C -0.079 175.896 176.094 -0.197 0.000 1.030 72 V CA -0.599 61.557 62.300 -0.241 0.000 0.881 72 V CB 1.087 32.711 31.823 -0.331 0.000 0.983 72 V HN 0.420 nan 8.190 nan 0.000 0.445 73 L N 4.431 125.496 121.223 -0.263 0.000 2.381 73 L HA 0.746 5.085 4.340 -0.000 0.000 0.274 73 L C 0.531 177.016 176.870 -0.643 0.000 0.988 73 L CA -0.430 54.203 54.840 -0.346 0.000 0.824 73 L CB 1.992 43.836 42.059 -0.359 0.000 1.263 73 L HN 0.734 nan 8.230 nan 0.000 0.410 74 G N 1.513 109.842 108.800 -0.784 0.000 2.412 74 G HA2 0.612 4.572 3.960 -0.000 0.000 0.318 74 G HA3 0.612 4.572 3.960 -0.000 0.000 0.318 74 G C -1.353 173.088 174.900 -0.765 0.000 1.146 74 G CA -0.498 43.779 45.100 -1.370 0.000 0.882 74 G HN 0.383 nan 8.290 nan 0.000 0.501 75 V N 0.479 119.958 119.914 -0.724 0.000 2.969 75 V HA 0.818 4.938 4.120 -0.000 0.000 0.304 75 V C -0.415 175.260 176.094 -0.697 0.000 1.192 75 V CA 0.107 62.031 62.300 -0.628 0.000 0.962 75 V CB 1.996 33.277 31.823 -0.903 0.000 1.045 75 V HN 1.530 nan 8.190 nan 0.000 0.428 76 S N 3.801 119.180 115.700 -0.534 0.000 2.720 76 S HA 0.570 5.040 4.470 -0.000 0.000 0.287 76 S C 0.641 175.106 174.600 -0.226 0.000 1.168 76 S CA 0.005 57.867 58.200 -0.564 0.000 0.832 76 S CB 1.241 63.888 63.200 -0.922 0.000 1.166 76 S HN 1.952 nan 8.310 nan 0.000 0.493 77 V N -1.699 118.112 119.914 -0.171 0.000 3.380 77 V HA 0.186 4.306 4.120 -0.000 0.000 0.268 77 V C 0.294 176.307 176.094 -0.135 0.000 1.168 77 V CA 0.411 62.642 62.300 -0.115 0.000 1.156 77 V CB -1.314 30.460 31.823 -0.081 0.000 0.785 77 V HN 0.731 nan 8.190 nan 0.000 0.487 78 D N 2.493 122.799 120.400 -0.156 0.000 2.368 78 D HA 0.195 4.834 4.640 -0.000 0.000 0.240 78 D C 0.732 176.798 176.300 -0.390 0.000 1.169 78 D CA 0.942 54.819 54.000 -0.204 0.000 0.906 78 D CB 1.460 42.181 40.800 -0.132 0.000 1.187 78 D HN 0.616 nan 8.370 nan 0.000 0.435 79 S N 0.333 115.865 115.700 -0.279 0.000 2.655 79 S HA -0.018 4.452 4.470 -0.000 0.000 0.265 79 S C 1.213 175.525 174.600 -0.480 0.000 1.240 79 S CA -0.589 57.447 58.200 -0.273 0.000 0.986 79 S CB 1.418 64.609 63.200 -0.015 0.000 0.985 79 S HN 0.527 nan 8.310 nan 0.000 0.562 80 Q N 0.291 119.793 119.800 -0.497 0.000 2.224 80 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 80 Q C 1.458 177.199 176.000 -0.431 0.000 0.970 80 Q CA 1.394 56.837 55.803 -0.601 0.000 0.865 80 Q CB -0.748 27.339 28.738 -1.084 0.000 0.922 80 Q HN 0.764 nan 8.270 nan 0.000 0.445 81 F N 2.136 122.005 119.950 -0.135 0.000 2.146 81 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 81 F C 2.495 178.387 175.800 0.154 0.000 1.096 81 F CA 1.626 59.693 58.000 0.112 0.000 1.275 81 F CB -0.662 38.380 39.000 0.071 0.000 1.008 81 F HN 0.032 nan 8.300 nan 0.000 0.480 82 T N -1.634 113.065 114.554 0.243 0.000 2.777 82 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 82 T C 1.719 176.634 174.700 0.359 0.000 1.040 82 T CA 1.408 63.673 62.100 0.274 0.000 1.141 82 T CB -0.343 68.619 68.868 0.156 0.000 0.868 82 T HN 0.190 nan 8.240 nan 0.000 0.444 83 H N 0.807 120.003 119.070 0.211 0.000 2.319 83 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 83 H C 2.186 177.656 175.328 0.238 0.000 1.092 83 H CA 1.046 57.230 56.048 0.227 0.000 1.302 83 H CB -0.877 28.966 29.762 0.135 0.000 1.373 83 H HN 0.165 nan 8.280 nan 0.000 0.497 84 L N 0.659 122.107 121.223 0.376 0.000 2.083 84 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 84 L C 2.433 179.475 176.870 0.286 0.000 1.083 84 L CA 1.756 56.776 54.840 0.299 0.000 0.752 84 L CB -0.929 41.324 42.059 0.323 0.000 0.899 84 L HN 0.219 nan 8.230 nan 0.000 0.433 85 A N -1.440 121.594 122.820 0.357 0.000 1.940 85 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 85 A C 2.123 179.999 177.584 0.487 0.000 1.176 85 A CA 1.740 54.017 52.037 0.399 0.000 0.631 85 A CB -1.298 17.967 19.000 0.442 0.000 0.814 85 A HN 0.711 nan 8.150 nan 0.000 0.446 86 W N 0.368 121.746 121.300 0.131 0.000 2.418 86 W HA 0.005 4.664 4.660 -0.000 0.000 0.292 86 W C 1.837 178.287 176.519 -0.114 0.000 1.213 86 W CA 0.789 57.979 57.345 -0.259 0.000 1.283 86 W CB -0.523 28.575 29.460 -0.604 0.000 1.119 86 W HN 0.310 nan 8.180 nan 0.000 0.542 87 I N 0.995 121.609 120.570 0.074 0.000 2.286 87 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 87 I C 1.603 177.724 176.117 0.006 0.000 1.115 87 I CA 1.290 62.562 61.300 -0.047 0.000 1.392 87 I CB -0.549 37.451 38.000 0.001 0.000 1.065 87 I HN -0.126 nan 8.210 nan 0.000 0.418 88 N N 0.295 119.053 118.700 0.096 0.000 2.521 88 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 88 N C 0.010 175.593 175.510 0.122 0.000 1.146 88 N CA 0.481 53.592 53.050 0.101 0.000 0.893 88 N CB -0.028 38.535 38.487 0.126 0.000 0.975 88 N HN 0.223 nan 8.380 nan 0.000 0.451 89 T N 2.334 116.976 114.554 0.146 0.000 2.767 89 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 89 T C -2.528 172.218 174.700 0.077 0.000 0.973 89 T CA -1.446 60.759 62.100 0.176 0.000 0.996 89 T CB 2.106 71.185 68.868 0.353 0.000 0.927 89 T HN -0.089 nan 8.240 nan 0.000 0.456 90 P HA 0.162 nan 4.420 nan 0.000 0.266 90 P C 0.771 178.082 177.300 0.018 0.000 1.195 90 P CA -0.256 62.863 63.100 0.032 0.000 0.768 90 P CB 0.650 32.377 31.700 0.044 0.000 0.838 91 R N 2.419 122.906 120.500 -0.022 0.000 2.105 91 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 91 R C 1.742 178.050 176.300 0.014 0.000 1.135 91 R CA 1.472 57.552 56.100 -0.034 0.000 0.967 91 R CB -0.354 29.911 30.300 -0.059 0.000 0.861 91 R HN 0.504 nan 8.270 nan 0.000 0.442 92 K N 0.725 121.141 120.400 0.027 0.000 2.280 92 K HA -0.138 4.181 4.320 -0.000 0.000 0.202 92 K C 0.949 177.591 176.600 0.070 0.000 1.047 92 K CA 1.098 57.410 56.287 0.043 0.000 0.942 92 K CB 0.159 32.681 32.500 0.037 0.000 0.739 92 K HN 0.285 nan 8.250 nan 0.000 0.457 93 E N -1.058 119.197 120.200 0.091 0.000 2.465 93 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 93 E C 0.376 177.087 176.600 0.185 0.000 1.028 93 E CA 0.131 56.609 56.400 0.129 0.000 0.899 93 E CB 1.016 30.796 29.700 0.134 0.000 1.032 93 E HN 0.410 nan 8.360 nan 0.000 0.468 94 G N 0.926 109.826 108.800 0.167 0.000 2.157 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 94 G C 0.550 175.618 174.900 0.281 0.000 0.982 94 G CA -0.288 44.948 45.100 0.228 0.000 0.650 94 G HN 0.473 nan 8.290 nan 0.000 0.527 95 G N -1.023 107.862 108.800 0.141 0.000 2.563 95 G HA2 0.590 4.550 3.960 -0.000 0.000 0.283 95 G HA3 0.590 4.550 3.960 -0.000 0.000 0.283 95 G C 1.115 175.742 174.900 -0.454 0.000 1.309 95 G CA -0.206 44.859 45.100 -0.057 0.000 1.022 95 G HN 0.488 nan 8.290 nan 0.000 0.501 96 L N 0.035 120.831 121.223 -0.712 0.000 2.470 96 L HA 0.293 4.633 4.340 -0.000 0.000 0.219 96 L C 1.691 178.366 176.870 -0.323 0.000 1.071 96 L CA 0.654 55.103 54.840 -0.652 0.000 0.850 96 L CB -0.718 40.842 42.059 -0.831 0.000 1.040 96 L HN 0.960 nan 8.230 nan 0.000 0.475 97 G N 0.742 109.413 108.800 -0.215 0.000 2.752 97 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 97 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 97 G C -2.626 172.208 174.900 -0.110 0.000 1.367 97 G CA -0.975 44.056 45.100 -0.116 0.000 0.879 97 G HN 0.054 nan 8.290 nan 0.000 0.563 98 P HA 0.436 nan 4.420 nan 0.000 0.265 98 P C -0.285 176.974 177.300 -0.069 0.000 1.193 98 P CA -0.136 62.931 63.100 -0.055 0.000 0.765 98 P CB 0.759 32.439 31.700 -0.034 0.000 0.823 99 L N 3.667 124.852 121.223 -0.063 0.000 2.362 99 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 99 L C 0.679 177.530 176.870 -0.031 0.000 1.002 99 L CA -0.150 54.651 54.840 -0.066 0.000 0.818 99 L CB 1.644 43.645 42.059 -0.096 0.000 1.298 99 L HN 0.149 nan 8.230 nan 0.000 0.420 100 N N 2.973 121.664 118.700 -0.015 0.000 2.238 100 N HA 0.298 5.038 4.740 -0.000 0.000 0.222 100 N C -1.000 174.522 175.510 0.020 0.000 1.133 100 N CA 0.042 53.097 53.050 0.008 0.000 0.854 100 N CB -0.038 38.462 38.487 0.021 0.000 1.041 100 N HN 0.520 nan 8.380 nan 0.000 0.510 101 I N -3.506 117.066 120.570 0.004 0.000 2.769 101 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 101 I C -2.768 173.331 176.117 -0.030 0.000 1.128 101 I CA -2.581 58.719 61.300 0.000 0.000 1.031 101 I CB 2.111 40.119 38.000 0.013 0.000 1.235 101 I HN -0.274 nan 8.210 nan 0.000 0.423 102 P HA 0.215 nan 4.420 nan 0.000 0.269 102 P C -1.067 176.160 177.300 -0.121 0.000 1.209 102 P CA -0.125 62.950 63.100 -0.041 0.000 0.776 102 P CB 0.568 32.263 31.700 -0.007 0.000 0.876 103 L N 3.918 125.068 121.223 -0.121 0.000 2.342 103 L HA 0.338 4.678 4.340 -0.000 0.000 0.276 103 L C -1.079 175.728 176.870 -0.106 0.000 0.997 103 L CA -0.507 54.188 54.840 -0.241 0.000 0.838 103 L CB 0.821 42.648 42.059 -0.387 0.000 1.224 103 L HN 0.157 nan 8.230 nan 0.000 0.416 104 L N 4.022 125.165 121.223 -0.134 0.000 2.326 104 L HA 0.678 5.017 4.340 -0.000 0.000 0.278 104 L C 0.432 177.344 176.870 0.069 0.000 1.092 104 L CA 0.069 54.869 54.840 -0.067 0.000 0.810 104 L CB 1.352 43.276 42.059 -0.226 0.000 1.153 104 L HN 0.696 nan 8.230 nan 0.000 0.439 105 A N 1.489 124.308 122.820 -0.002 0.000 2.289 105 A HA 0.461 4.781 4.320 -0.000 0.000 0.298 105 A C -0.207 177.306 177.584 -0.120 0.000 1.208 105 A CA -0.313 51.657 52.037 -0.112 0.000 0.845 105 A CB 0.141 18.998 19.000 -0.239 0.000 1.125 105 A HN 0.677 nan 8.150 nan 0.000 0.517 106 D N 2.850 123.176 120.400 -0.122 0.000 3.018 106 D HA 0.286 4.926 4.640 -0.000 0.000 0.331 106 D C 0.877 177.135 176.300 -0.070 0.000 1.334 106 D CA -0.169 53.778 54.000 -0.087 0.000 0.900 106 D CB 0.218 40.975 40.800 -0.071 0.000 1.059 106 D HN 0.108 nan 8.370 nan 0.000 0.498 107 V N 0.342 120.209 119.914 -0.078 0.000 2.490 107 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 107 V C 2.490 178.560 176.094 -0.040 0.000 1.061 107 V CA 2.202 64.463 62.300 -0.065 0.000 1.064 107 V CB -0.830 30.955 31.823 -0.064 0.000 0.670 107 V HN 0.621 nan 8.190 nan 0.000 0.461 108 T N -3.130 111.408 114.554 -0.028 0.000 3.148 108 T HA 0.023 4.373 4.350 -0.000 0.000 0.253 108 T C 1.215 175.910 174.700 -0.009 0.000 1.134 108 T CA 0.281 62.372 62.100 -0.015 0.000 1.051 108 T CB -0.136 68.729 68.868 -0.006 0.000 0.959 108 T HN 0.336 nan 8.240 nan 0.000 0.525 109 R N -0.609 119.885 120.500 -0.009 0.000 3.989 109 R HA -0.174 4.166 4.340 -0.000 0.000 0.377 109 R C 1.294 177.608 176.300 0.023 0.000 1.158 109 R CA 0.983 57.084 56.100 0.003 0.000 1.035 109 R CB -2.123 28.172 30.300 -0.008 0.000 1.557 109 R HN 0.458 nan 8.270 nan 0.000 0.551 110 R N 0.804 121.321 120.500 0.029 0.000 2.073 110 R HA 0.008 4.348 4.340 -0.000 0.000 0.234 110 R C 1.493 177.847 176.300 0.089 0.000 1.134 110 R CA 1.973 58.101 56.100 0.046 0.000 0.952 110 R CB -0.485 29.842 30.300 0.044 0.000 0.850 110 R HN 0.314 nan 8.270 nan 0.000 0.433 111 L N 0.204 121.497 121.223 0.117 0.000 2.012 111 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 111 L C 2.404 179.448 176.870 0.290 0.000 1.073 111 L CA 2.103 57.075 54.840 0.220 0.000 0.748 111 L CB -0.769 41.339 42.059 0.081 0.000 0.891 111 L HN 0.154 nan 8.230 nan 0.000 0.431 112 S N -0.974 114.848 115.700 0.204 0.000 2.382 112 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 112 S C 1.892 176.447 174.600 -0.075 0.000 1.027 112 S CA 1.230 59.408 58.200 -0.036 0.000 0.991 112 S CB -0.264 62.941 63.200 0.008 0.000 0.823 112 S HN 0.478 nan 8.310 nan 0.000 0.469 113 E N 0.874 121.069 120.200 -0.008 0.000 2.072 113 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 113 E C 1.546 178.123 176.600 -0.039 0.000 0.985 113 E CA 1.043 57.430 56.400 -0.022 0.000 0.801 113 E CB -0.082 29.613 29.700 -0.008 0.000 0.750 113 E HN 0.318 nan 8.360 nan 0.000 0.452 114 D N -0.253 120.140 120.400 -0.012 0.000 2.144 114 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 114 D C 1.067 177.208 176.300 -0.265 0.000 0.978 114 D CA 1.068 55.013 54.000 -0.092 0.000 0.833 114 D CB -0.002 40.780 40.800 -0.030 0.000 0.961 114 D HN 0.244 nan 8.370 nan 0.000 0.470 115 Y N -0.263 119.881 120.300 -0.260 0.000 2.461 115 Y HA 0.263 4.813 4.550 -0.000 0.000 0.277 115 Y C 1.646 177.373 175.900 -0.289 0.000 1.182 115 Y CA 0.282 58.110 58.100 -0.454 0.000 1.276 115 Y CB 0.424 38.359 38.460 -0.876 0.000 1.087 115 Y HN -0.018 nan 8.280 nan 0.000 0.519 116 G N 0.570 109.311 108.800 -0.098 0.000 2.198 116 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 116 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 116 G C 0.618 175.524 174.900 0.010 0.000 1.025 116 G CA 0.676 45.758 45.100 -0.029 0.000 0.769 116 G HN 0.592 nan 8.290 nan 0.000 0.507 117 V N -2.906 116.966 119.914 -0.070 0.000 3.319 117 V HA 0.691 4.811 4.120 -0.000 0.000 0.317 117 V C 0.893 177.011 176.094 0.039 0.000 1.411 117 V CA -0.175 62.127 62.300 0.003 0.000 1.112 117 V CB 0.439 32.174 31.823 -0.146 0.000 1.031 117 V HN 0.423 nan 8.190 nan 0.000 0.448 118 L N 2.158 123.380 121.223 -0.001 0.000 2.380 118 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 118 L C 0.566 177.435 176.870 -0.002 0.000 1.138 118 L CA 0.184 55.010 54.840 -0.023 0.000 0.832 118 L CB 0.893 42.934 42.059 -0.030 0.000 1.124 118 L HN 0.347 nan 8.230 nan 0.000 0.454 119 K N 2.748 123.052 120.400 -0.159 0.000 2.183 119 K HA 0.087 4.407 4.320 -0.000 0.000 0.272 119 K C 1.168 177.713 176.600 -0.091 0.000 1.113 119 K CA 0.437 56.589 56.287 -0.225 0.000 0.949 119 K CB 0.437 32.536 32.500 -0.668 0.000 1.365 119 K HN 0.885 nan 8.250 nan 0.000 0.420 120 T N 0.363 114.910 114.554 -0.012 0.000 2.737 120 T HA -0.211 4.138 4.350 -0.000 0.000 0.269 120 T C 1.249 175.939 174.700 -0.016 0.000 1.040 120 T CA 1.717 63.811 62.100 -0.010 0.000 1.142 120 T CB -0.271 68.603 68.868 0.011 0.000 0.861 120 T HN 0.729 nan 8.240 nan 0.000 0.456 121 D N 1.042 121.436 120.400 -0.011 0.000 2.348 121 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 121 D C 1.648 177.932 176.300 -0.026 0.000 0.970 121 D CA 0.726 54.719 54.000 -0.011 0.000 0.889 121 D CB -0.375 40.427 40.800 0.003 0.000 0.912 121 D HN 0.664 nan 8.370 nan 0.000 0.524 122 E N -0.959 119.211 120.200 -0.050 0.000 2.514 122 E HA 0.256 4.606 4.350 -0.000 0.000 0.215 122 E C 0.975 177.539 176.600 -0.059 0.000 0.946 122 E CA 0.253 56.620 56.400 -0.055 0.000 1.038 122 E CB 0.750 30.407 29.700 -0.072 0.000 1.069 122 E HN 0.304 nan 8.360 nan 0.000 0.503 123 G N 2.693 111.455 108.800 -0.064 0.000 2.176 123 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 123 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 123 G C 0.205 175.063 174.900 -0.070 0.000 1.024 123 G CA 0.818 45.884 45.100 -0.057 0.000 0.755 123 G HN 0.372 nan 8.290 nan 0.000 0.507 124 I N -3.156 117.354 120.570 -0.100 0.000 2.785 124 I HA 0.902 5.072 4.170 -0.000 0.000 0.302 124 I C 0.270 176.308 176.117 -0.131 0.000 1.069 124 I CA -1.236 60.002 61.300 -0.104 0.000 1.045 124 I CB 2.149 40.088 38.000 -0.102 0.000 1.236 124 I HN 0.391 nan 8.210 nan 0.000 0.429 125 A N 3.637 126.413 122.820 -0.073 0.000 2.340 125 A HA 0.520 4.840 4.320 -0.000 0.000 0.268 125 A C -0.758 176.812 177.584 -0.023 0.000 1.100 125 A CA -0.113 51.906 52.037 -0.031 0.000 0.803 125 A CB 0.111 19.176 19.000 0.108 0.000 1.043 125 A HN 0.635 nan 8.150 nan 0.000 0.488 126 Y N 0.346 120.674 120.300 0.047 0.000 2.258 126 Y HA 0.185 4.734 4.550 -0.000 0.000 0.345 126 Y C 1.429 177.409 175.900 0.133 0.000 1.303 126 Y CA 0.422 58.568 58.100 0.077 0.000 1.537 126 Y CB 0.538 39.028 38.460 0.049 0.000 1.383 126 Y HN 0.574 nan 8.280 nan 0.000 0.606 127 R N 1.300 122.019 120.500 0.365 0.000 3.688 127 R HA 0.187 4.527 4.340 -0.000 0.000 0.194 127 R C -0.162 176.277 176.300 0.231 0.000 1.677 127 R CA -0.128 56.154 56.100 0.303 0.000 1.351 127 R CB -0.767 29.686 30.300 0.255 0.000 1.338 127 R HN 0.693 nan 8.270 nan 0.000 0.731 128 G N 1.931 110.886 108.800 0.258 0.000 2.322 128 G HA2 0.405 4.364 3.960 -0.000 0.000 0.309 128 G HA3 0.405 4.364 3.960 -0.000 0.000 0.309 128 G C -0.863 174.111 174.900 0.124 0.000 1.121 128 G CA -0.531 44.624 45.100 0.093 0.000 0.886 128 G HN 0.371 nan 8.290 nan 0.000 0.447 129 L N 2.247 123.351 121.223 -0.199 0.000 2.346 129 L HA 0.852 5.192 4.340 -0.000 0.000 0.276 129 L C -1.451 175.149 176.870 -0.450 0.000 1.006 129 L CA -0.990 53.799 54.840 -0.085 0.000 0.817 129 L CB 1.425 43.507 42.059 0.039 0.000 1.272 129 L HN 0.395 nan 8.230 nan 0.000 0.421 130 F N 5.028 125.061 119.950 0.138 0.000 2.529 130 F HA 0.539 5.065 4.527 -0.000 0.000 0.320 130 F C -0.277 175.579 175.800 0.093 0.000 1.118 130 F CA -0.471 57.610 58.000 0.135 0.000 0.915 130 F CB 1.938 41.054 39.000 0.194 0.000 1.161 130 F HN 0.192 nan 8.300 nan 0.000 0.445 131 I N 4.919 125.618 120.570 0.213 0.000 2.355 131 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 131 I C -0.740 175.411 176.117 0.057 0.000 0.999 131 I CA -0.378 61.015 61.300 0.155 0.000 1.163 131 I CB 1.252 39.356 38.000 0.174 0.000 1.316 131 I HN 0.432 nan 8.210 nan 0.000 0.454 132 I N 5.675 126.260 120.570 0.025 0.000 2.404 132 I HA 0.251 4.420 4.170 -0.000 0.000 0.293 132 I C -0.172 175.691 176.117 -0.424 0.000 0.992 132 I CA -0.760 60.479 61.300 -0.101 0.000 1.149 132 I CB 1.564 39.572 38.000 0.012 0.000 1.315 132 I HN 0.564 nan 8.210 nan 0.000 0.446 133 D N 4.248 124.284 120.400 -0.606 0.000 2.440 133 D HA 0.141 4.780 4.640 -0.000 0.000 0.269 133 D C 1.335 177.282 176.300 -0.587 0.000 1.249 133 D CA -0.511 52.768 54.000 -1.201 0.000 1.055 133 D CB 0.465 40.790 40.800 -0.792 0.000 1.104 133 D HN 0.567 nan 8.370 nan 0.000 0.561 134 G N -1.379 107.180 108.800 -0.402 0.000 2.598 134 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 134 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 134 G C 1.089 175.949 174.900 -0.067 0.000 1.131 134 G CA 0.116 45.155 45.100 -0.100 0.000 0.785 134 G HN 0.432 nan 8.290 nan 0.000 0.539 135 K N -0.392 119.953 120.400 -0.092 0.000 2.404 135 K HA 0.272 4.592 4.320 -0.000 0.000 0.194 135 K C 1.490 178.050 176.600 -0.067 0.000 1.023 135 K CA 0.378 56.629 56.287 -0.060 0.000 1.094 135 K CB 0.442 32.913 32.500 -0.049 0.000 0.841 135 K HN 0.239 nan 8.250 nan 0.000 0.523 136 G N 1.223 109.967 108.800 -0.093 0.000 2.137 136 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.237 136 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.237 136 G C -0.075 174.785 174.900 -0.065 0.000 1.002 136 G CA -0.150 44.908 45.100 -0.070 0.000 0.702 136 G HN 0.097 nan 8.290 nan 0.000 0.515 137 V N 1.052 120.908 119.914 -0.096 0.000 2.481 137 V HA 0.622 4.742 4.120 -0.000 0.000 0.286 137 V C 0.759 176.799 176.094 -0.089 0.000 1.042 137 V CA -0.873 61.379 62.300 -0.080 0.000 0.928 137 V CB 1.678 33.455 31.823 -0.077 0.000 0.986 137 V HN 0.454 nan 8.190 nan 0.000 0.462 138 L N 6.553 127.752 121.223 -0.040 0.000 2.360 138 L HA 0.366 4.706 4.340 -0.000 0.000 0.276 138 L C 1.125 177.948 176.870 -0.079 0.000 1.121 138 L CA 0.691 55.528 54.840 -0.006 0.000 0.845 138 L CB 0.373 42.471 42.059 0.065 0.000 1.143 138 L HN 0.525 nan 8.230 nan 0.000 0.452 139 R N 2.590 122.977 120.500 -0.190 0.000 2.344 139 R HA 0.319 4.659 4.340 -0.000 0.000 0.209 139 R C -0.193 175.886 176.300 -0.368 0.000 0.886 139 R CA 0.090 55.928 56.100 -0.436 0.000 1.040 139 R CB 0.210 29.895 30.300 -1.025 0.000 1.114 139 R HN 0.638 nan 8.270 nan 0.000 0.547 140 Q N 0.411 120.134 119.800 -0.128 0.000 2.386 140 Q HA 0.451 4.791 4.340 -0.000 0.000 0.274 140 Q C -1.620 174.417 176.000 0.062 0.000 1.011 140 Q CA -0.443 55.377 55.803 0.028 0.000 0.867 140 Q CB 2.498 31.308 28.738 0.121 0.000 1.409 140 Q HN 0.064 nan 8.270 nan 0.000 0.395 141 I N 1.847 122.432 120.570 0.026 0.000 2.499 141 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 141 I C -0.610 175.426 176.117 -0.134 0.000 1.048 141 I CA -0.426 60.804 61.300 -0.115 0.000 1.062 141 I CB 2.483 40.478 38.000 -0.007 0.000 1.238 141 I HN 0.374 nan 8.210 nan 0.000 0.426 142 T N 5.605 120.011 114.554 -0.248 0.000 2.847 142 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 142 T C -0.621 173.989 174.700 -0.151 0.000 0.998 142 T CA -0.474 61.554 62.100 -0.120 0.000 0.967 142 T CB 1.615 70.463 68.868 -0.034 0.000 0.954 142 T HN 0.179 nan 8.240 nan 0.000 0.441 143 V N 4.229 124.088 119.914 -0.091 0.000 2.483 143 V HA 0.547 4.667 4.120 -0.000 0.000 0.297 143 V C -0.575 175.500 176.094 -0.030 0.000 1.027 143 V CA -1.098 61.165 62.300 -0.061 0.000 0.855 143 V CB 1.873 33.651 31.823 -0.076 0.000 0.995 143 V HN 0.706 nan 8.190 nan 0.000 0.424 144 N N 2.094 120.811 118.700 0.029 0.000 2.430 144 N HA 0.418 5.157 4.740 -0.000 0.000 0.298 144 N C -0.491 175.060 175.510 0.067 0.000 1.130 144 N CA -0.627 52.448 53.050 0.042 0.000 0.894 144 N CB 1.363 39.901 38.487 0.084 0.000 1.209 144 N HN 0.743 nan 8.380 nan 0.000 0.503 145 D N 0.223 120.647 120.400 0.040 0.000 2.363 145 D HA 0.065 4.705 4.640 -0.000 0.000 0.240 145 D C 1.376 177.812 176.300 0.226 0.000 1.236 145 D CA -0.049 54.029 54.000 0.131 0.000 0.927 145 D CB 0.784 41.631 40.800 0.079 0.000 1.150 145 D HN 0.372 nan 8.370 nan 0.000 0.458 146 L N 1.431 122.829 121.223 0.291 0.000 2.131 146 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 146 L C -0.628 176.346 176.870 0.174 0.000 1.092 146 L CA 0.710 55.684 54.840 0.225 0.000 0.759 146 L CB -1.458 40.711 42.059 0.182 0.000 0.903 146 L HN 0.439 nan 8.230 nan 0.000 0.435 147 P HA 0.005 nan 4.420 nan 0.000 0.233 147 P C 0.083 177.446 177.300 0.105 0.000 1.167 147 P CA 0.847 64.017 63.100 0.118 0.000 0.770 147 P CB 0.228 31.983 31.700 0.090 0.000 0.837 148 V N 0.229 120.206 119.914 0.104 0.000 2.407 148 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 148 V C 0.851 177.000 176.094 0.091 0.000 1.018 148 V CA -0.911 61.439 62.300 0.084 0.000 0.842 148 V CB 1.314 33.175 31.823 0.064 0.000 0.996 148 V HN 0.018 nan 8.190 nan 0.000 0.426 149 G N 4.168 113.016 108.800 0.079 0.000 2.569 149 G HA2 0.410 4.370 3.960 -0.000 0.000 0.249 149 G HA3 0.410 4.370 3.960 -0.000 0.000 0.249 149 G C 0.052 174.983 174.900 0.053 0.000 1.216 149 G CA -0.391 44.753 45.100 0.074 0.000 0.845 149 G HN 0.672 nan 8.290 nan 0.000 0.568 150 R N -0.642 119.891 120.500 0.056 0.000 2.668 150 R HA 0.470 4.810 4.340 -0.000 0.000 0.268 150 R C 0.224 176.512 176.300 -0.021 0.000 1.232 150 R CA -0.267 55.859 56.100 0.043 0.000 1.166 150 R CB 0.559 30.919 30.300 0.100 0.000 1.179 150 R HN 0.462 nan 8.270 nan 0.000 0.606 151 S N -0.375 115.312 115.700 -0.023 0.000 2.530 151 S HA 0.175 4.645 4.470 -0.000 0.000 0.322 151 S C 0.853 175.380 174.600 -0.122 0.000 1.085 151 S CA -0.808 57.349 58.200 -0.073 0.000 1.096 151 S CB 1.345 64.531 63.200 -0.024 0.000 0.988 151 S HN 0.385 nan 8.310 nan 0.000 0.466 152 V N 4.591 124.320 119.914 -0.309 0.000 2.427 152 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 152 V C 2.087 178.143 176.094 -0.063 0.000 1.051 152 V CA 1.925 63.992 62.300 -0.388 0.000 1.048 152 V CB -0.485 30.955 31.823 -0.638 0.000 0.666 152 V HN 0.814 nan 8.190 nan 0.000 0.456 153 D N -0.027 120.326 120.400 -0.078 0.000 2.123 153 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 153 D C 2.153 178.460 176.300 0.010 0.000 0.992 153 D CA 1.722 55.696 54.000 -0.044 0.000 0.833 153 D CB 0.055 40.821 40.800 -0.057 0.000 0.954 153 D HN 0.507 nan 8.370 nan 0.000 0.455 154 E N 1.197 121.417 120.200 0.033 0.000 2.152 154 E HA -0.057 4.292 4.350 -0.000 0.000 0.192 154 E C 1.896 178.585 176.600 0.148 0.000 0.983 154 E CA 1.113 57.559 56.400 0.075 0.000 0.818 154 E CB -0.177 29.561 29.700 0.064 0.000 0.758 154 E HN 0.156 nan 8.360 nan 0.000 0.467 155 A N 0.488 123.434 122.820 0.210 0.000 1.902 155 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 155 A C 2.180 180.011 177.584 0.412 0.000 1.181 155 A CA 1.462 53.715 52.037 0.359 0.000 0.623 155 A CB -0.781 18.534 19.000 0.524 0.000 0.818 155 A HN 0.386 nan 8.150 nan 0.000 0.443 156 L N -0.227 121.164 121.223 0.280 0.000 2.056 156 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 156 L C 2.478 179.365 176.870 0.029 0.000 1.078 156 L CA 2.245 57.048 54.840 -0.061 0.000 0.749 156 L CB -0.524 41.289 42.059 -0.410 0.000 0.901 156 L HN 0.466 nan 8.230 nan 0.000 0.433 157 R N -0.695 119.848 120.500 0.072 0.000 2.091 157 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 157 R C 2.260 178.677 176.300 0.195 0.000 1.136 157 R CA 1.887 58.064 56.100 0.129 0.000 0.959 157 R CB -0.360 30.001 30.300 0.103 0.000 0.856 157 R HN 0.435 nan 8.270 nan 0.000 0.437 158 L N -0.030 121.312 121.223 0.199 0.000 2.056 158 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 158 L C 2.447 179.508 176.870 0.318 0.000 1.078 158 L CA 0.848 55.833 54.840 0.240 0.000 0.749 158 L CB -0.321 41.932 42.059 0.324 0.000 0.901 158 L HN 0.068 nan 8.230 nan 0.000 0.433 159 V N -0.372 119.719 119.914 0.295 0.000 2.295 159 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 159 V C 2.468 178.585 176.094 0.039 0.000 1.049 159 V CA 1.777 64.196 62.300 0.198 0.000 1.024 159 V CB -0.552 31.410 31.823 0.232 0.000 0.648 159 V HN 0.495 nan 8.190 nan 0.000 0.447 160 Q N -0.186 119.671 119.800 0.095 0.000 2.061 160 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 160 Q C 2.419 178.468 176.000 0.083 0.000 0.984 160 Q CA 1.964 57.861 55.803 0.156 0.000 0.846 160 Q CB -0.473 28.439 28.738 0.291 0.000 0.902 160 Q HN 0.679 nan 8.270 nan 0.000 0.421 161 A N 0.306 123.089 122.820 -0.062 0.000 1.877 161 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 161 A C 1.803 179.114 177.584 -0.455 0.000 1.186 161 A CA 1.257 52.911 52.037 -0.639 0.000 0.620 161 A CB -0.769 17.879 19.000 -0.586 0.000 0.822 161 A HN 0.305 nan 8.150 nan 0.000 0.443 162 F N 0.238 120.132 119.950 -0.094 0.000 2.134 162 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 162 F C 2.766 178.554 175.800 -0.022 0.000 1.097 162 F CA 1.831 59.832 58.000 0.001 0.000 1.264 162 F CB -0.559 38.550 39.000 0.182 0.000 1.001 162 F HN 0.296 nan 8.300 nan 0.000 0.479 163 Q N -1.400 118.395 119.800 -0.008 0.000 2.124 163 Q HA -0.258 4.081 4.340 -0.000 0.000 0.202 163 Q C 2.054 178.066 176.000 0.020 0.000 0.977 163 Q CA 1.810 57.581 55.803 -0.053 0.000 0.850 163 Q CB -0.535 28.100 28.738 -0.172 0.000 0.901 163 Q HN 0.506 nan 8.270 nan 0.000 0.429 164 Y N 1.466 121.720 120.300 -0.076 0.000 2.145 164 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 164 Y C 2.768 178.672 175.900 0.006 0.000 1.145 164 Y CA 2.045 60.146 58.100 0.000 0.000 1.148 164 Y CB -0.335 38.009 38.460 -0.195 0.000 0.981 164 Y HN 0.236 nan 8.280 nan 0.000 0.507 165 T N -2.737 111.832 114.554 0.026 0.000 2.833 165 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 165 T C 1.521 176.223 174.700 0.003 0.000 1.054 165 T CA 1.515 63.614 62.100 -0.001 0.000 1.135 165 T CB -0.449 68.381 68.868 -0.064 0.000 0.869 165 T HN 0.250 nan 8.240 nan 0.000 0.466 166 D N 1.638 122.057 120.400 0.032 0.000 2.097 166 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 166 D C 2.289 178.541 176.300 -0.080 0.000 0.989 166 D CA 1.254 55.273 54.000 0.032 0.000 0.827 166 D CB -0.221 40.643 40.800 0.108 0.000 0.966 166 D HN 0.647 nan 8.370 nan 0.000 0.456 167 E N -0.831 119.245 120.200 -0.206 0.000 2.158 167 E HA -0.088 4.261 4.350 -0.000 0.000 0.191 167 E C 1.423 177.673 176.600 -0.584 0.000 0.982 167 E CA 0.713 56.855 56.400 -0.430 0.000 0.823 167 E CB 0.037 29.359 29.700 -0.629 0.000 0.766 167 E HN 0.482 nan 8.360 nan 0.000 0.468 168 H N -1.548 117.365 119.070 -0.261 0.000 2.750 168 H HA 0.241 4.797 4.556 -0.000 0.000 0.263 168 H C 1.015 176.279 175.328 -0.105 0.000 0.964 168 H CA 0.359 56.276 56.048 -0.219 0.000 1.205 168 H CB 1.336 30.872 29.762 -0.377 0.000 1.454 168 H HN 0.237 nan 8.280 nan 0.000 0.503 169 G N 0.876 109.680 108.800 0.008 0.000 2.176 169 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 169 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 169 G C -0.128 174.785 174.900 0.022 0.000 1.024 169 G CA 0.374 45.481 45.100 0.012 0.000 0.755 169 G HN 0.469 nan 8.290 nan 0.000 0.507 170 E N -1.263 118.960 120.200 0.038 0.000 2.320 170 E HA 0.661 5.011 4.350 -0.000 0.000 0.264 170 E C 0.224 176.805 176.600 -0.032 0.000 0.923 170 E CA -0.619 55.791 56.400 0.016 0.000 0.796 170 E CB 2.640 32.378 29.700 0.062 0.000 1.262 170 E HN 0.641 nan 8.360 nan 0.000 0.428 171 V N -2.008 117.844 119.914 -0.102 0.000 2.881 171 V HA 0.526 4.646 4.120 -0.000 0.000 0.316 171 V C -0.459 175.478 176.094 -0.262 0.000 1.070 171 V CA -0.859 61.343 62.300 -0.165 0.000 0.976 171 V CB 1.464 33.205 31.823 -0.136 0.000 1.038 171 V HN 0.738 nan 8.190 nan 0.000 0.446 172 C N 4.637 123.726 119.300 -0.351 0.000 2.265 172 C HA 0.631 5.091 4.460 -0.000 0.000 0.332 172 C C -1.691 173.160 174.990 -0.232 0.000 1.248 172 C CA -0.549 58.204 59.018 -0.442 0.000 1.727 172 C CB -0.049 27.219 27.740 -0.786 0.000 2.348 172 C HN 0.872 nan 8.230 nan 0.000 0.519 173 P HA 0.227 nan 4.420 nan 0.000 0.271 173 P C -0.243 177.064 177.300 0.013 0.000 1.244 173 P CA -0.057 62.993 63.100 -0.085 0.000 0.793 173 P CB 0.448 32.108 31.700 -0.067 0.000 0.984 174 A N 1.150 123.983 122.820 0.022 0.000 2.565 174 A HA 0.377 4.697 4.320 -0.000 0.000 0.237 174 A C 1.523 179.148 177.584 0.069 0.000 1.053 174 A CA 0.705 52.767 52.037 0.042 0.000 0.755 174 A CB -1.500 17.527 19.000 0.045 0.000 0.980 174 A HN 0.929 nan 8.150 nan 0.000 0.506 175 G N 0.881 109.725 108.800 0.073 0.000 2.168 175 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 175 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 175 G C 0.296 175.254 174.900 0.097 0.000 0.977 175 G CA 0.525 45.665 45.100 0.067 0.000 0.659 175 G HN 1.749 nan 8.290 nan 0.000 0.533 176 W N 1.714 122.965 121.300 -0.082 0.000 2.377 176 W HA 0.454 5.113 4.660 -0.000 0.000 0.341 176 W C 0.510 176.963 176.519 -0.109 0.000 1.240 176 W CA 0.730 58.009 57.345 -0.111 0.000 1.311 176 W CB 0.426 29.791 29.460 -0.157 0.000 1.175 176 W HN 0.191 nan 8.180 nan 0.000 0.571 177 K N 6.047 125.914 120.400 -0.888 0.000 2.443 177 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 177 K C -2.479 173.006 176.600 -1.858 0.000 0.972 177 K CA -2.119 53.538 56.287 -1.050 0.000 0.833 177 K CB 1.742 33.947 32.500 -0.491 0.000 1.317 177 K HN 0.100 nan 8.250 nan 0.000 0.441 178 P HA -0.094 nan 4.420 nan 0.000 0.261 178 P C 0.479 177.404 177.300 -0.626 0.000 1.173 178 P CA 1.290 63.856 63.100 -0.891 0.000 0.760 178 P CB 0.323 31.812 31.700 -0.352 0.000 0.783 179 G N 1.634 110.144 108.800 -0.483 0.000 2.232 179 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 179 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 179 G C 0.491 175.211 174.900 -0.301 0.000 0.996 179 G CA -0.057 44.865 45.100 -0.297 0.000 0.626 179 G HN 0.577 nan 8.290 nan 0.000 0.509 180 S N 1.353 116.746 115.700 -0.512 0.000 2.593 180 S HA 0.484 4.954 4.470 -0.000 0.000 0.269 180 S C 0.096 174.647 174.600 -0.083 0.000 1.334 180 S CA -0.389 57.614 58.200 -0.329 0.000 1.015 180 S CB 0.923 63.806 63.200 -0.528 0.000 0.912 180 S HN 0.365 nan 8.310 nan 0.000 0.541 181 D N 1.698 122.145 120.400 0.079 0.000 2.362 181 D HA 0.372 5.012 4.640 -0.000 0.000 0.242 181 D C 0.601 177.015 176.300 0.190 0.000 1.132 181 D CA 0.208 54.309 54.000 0.169 0.000 0.907 181 D CB 0.768 41.754 40.800 0.310 0.000 1.195 181 D HN 0.599 nan 8.370 nan 0.000 0.429 182 T N -2.074 112.546 114.554 0.110 0.000 2.883 182 T HA 0.773 5.123 4.350 -0.000 0.000 0.284 182 T C 0.163 174.762 174.700 -0.168 0.000 1.041 182 T CA -0.873 61.202 62.100 -0.043 0.000 1.007 182 T CB 0.841 69.695 68.868 -0.024 0.000 1.220 182 T HN 0.234 nan 8.240 nan 0.000 0.552 183 I N 0.497 120.880 120.570 -0.312 0.000 2.530 183 I HA 0.411 4.581 4.170 -0.000 0.000 0.297 183 I C -0.114 175.897 176.117 -0.176 0.000 1.011 183 I CA -1.173 59.904 61.300 -0.372 0.000 1.107 183 I CB 2.169 39.783 38.000 -0.643 0.000 1.285 183 I HN 0.497 nan 8.210 nan 0.000 0.436 184 K N 6.440 126.776 120.400 -0.106 0.000 2.276 184 K HA 0.271 4.591 4.320 -0.000 0.000 0.285 184 K C -2.214 174.359 176.600 -0.046 0.000 1.062 184 K CA -1.388 54.872 56.287 -0.045 0.000 0.918 184 K CB 0.738 33.233 32.500 -0.007 0.000 1.055 184 K HN 0.292 nan 8.250 nan 0.000 0.477 185 P HA 0.015 nan 4.420 nan 0.000 0.230 185 P C -1.611 175.697 177.300 0.013 0.000 1.791 185 P CA -0.253 62.837 63.100 -0.016 0.000 1.020 185 P CB -0.406 31.282 31.700 -0.021 0.000 1.977 186 N N -1.421 117.297 118.700 0.029 0.000 2.484 186 N HA 0.139 4.879 4.740 -0.000 0.000 0.269 186 N C 0.494 176.044 175.510 0.067 0.000 1.237 186 N CA -0.997 52.078 53.050 0.042 0.000 0.838 186 N CB 0.614 39.120 38.487 0.031 0.000 1.593 186 N HN -0.310 nan 8.380 nan 0.000 0.485 187 V N 0.242 120.197 119.914 0.068 0.000 2.282 187 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 187 V C 1.175 177.326 176.094 0.096 0.000 1.057 187 V CA 2.195 64.547 62.300 0.087 0.000 1.032 187 V CB -0.625 31.234 31.823 0.060 0.000 0.645 187 V HN 0.745 nan 8.190 nan 0.000 0.447 188 D N -0.109 120.334 120.400 0.070 0.000 2.120 188 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 188 D C 1.847 178.191 176.300 0.073 0.000 0.972 188 D CA 1.311 55.352 54.000 0.068 0.000 0.837 188 D CB -0.408 40.421 40.800 0.049 0.000 0.989 188 D HN 0.424 nan 8.370 nan 0.000 0.469 189 D N 0.336 120.771 120.400 0.058 0.000 2.312 189 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 189 D C 1.939 178.266 176.300 0.045 0.000 0.964 189 D CA 0.534 54.563 54.000 0.048 0.000 0.877 189 D CB -0.155 40.664 40.800 0.032 0.000 0.924 189 D HN 0.183 nan 8.370 nan 0.000 0.515 190 S N 0.144 115.881 115.700 0.063 0.000 2.527 190 S HA -0.016 4.454 4.470 -0.000 0.000 0.222 190 S C 1.670 176.328 174.600 0.097 0.000 0.985 190 S CA 0.090 58.294 58.200 0.008 0.000 0.921 190 S CB 0.139 63.378 63.200 0.066 0.000 0.772 190 S HN -0.019 nan 8.310 nan 0.000 0.529 191 K N 1.966 122.489 120.400 0.205 0.000 2.097 191 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 191 K C 1.912 178.624 176.600 0.187 0.000 1.049 191 K CA 1.443 57.890 56.287 0.267 0.000 0.933 191 K CB -0.503 32.102 32.500 0.176 0.000 0.717 191 K HN 0.616 nan 8.250 nan 0.000 0.442 192 E N -0.106 120.161 120.200 0.112 0.000 2.077 192 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 192 E C 1.974 178.622 176.600 0.080 0.000 0.989 192 E CA 1.130 57.579 56.400 0.082 0.000 0.800 192 E CB -0.268 29.470 29.700 0.063 0.000 0.746 192 E HN 0.320 nan 8.360 nan 0.000 0.452 193 Y N 0.451 120.707 120.300 -0.073 0.000 2.114 193 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 193 Y C 1.837 177.723 175.900 -0.023 0.000 1.143 193 Y CA 1.684 59.723 58.100 -0.103 0.000 1.135 193 Y CB -0.355 37.861 38.460 -0.406 0.000 0.980 193 Y HN -0.044 nan 8.280 nan 0.000 0.499 194 F N 0.426 120.536 119.950 0.266 0.000 2.171 194 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 194 F C 2.842 178.666 175.800 0.041 0.000 1.090 194 F CA 1.530 59.623 58.000 0.155 0.000 1.293 194 F CB -1.278 37.821 39.000 0.164 0.000 1.013 194 F HN 0.196 nan 8.300 nan 0.000 0.486 195 S N -0.107 115.705 115.700 0.188 0.000 2.387 195 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 195 S C 2.003 176.603 174.600 0.001 0.000 1.026 195 S CA 1.048 59.302 58.200 0.089 0.000 0.972 195 S CB -0.600 62.647 63.200 0.077 0.000 0.814 195 S HN 0.456 nan 8.310 nan 0.000 0.477 196 K N 0.928 121.293 120.400 -0.058 0.000 2.097 196 K HA -0.101 4.218 4.320 -0.000 0.000 0.205 196 K C 1.700 178.074 176.600 -0.377 0.000 1.050 196 K CA 1.341 57.503 56.287 -0.208 0.000 0.938 196 K CB -0.235 32.117 32.500 -0.245 0.000 0.718 196 K HN 0.543 nan 8.250 nan 0.000 0.442 197 H N -0.276 118.631 119.070 -0.272 0.000 2.539 197 H HA 0.184 4.740 4.556 -0.000 0.000 0.269 197 H C 0.065 175.340 175.328 -0.089 0.000 0.980 197 H CA 0.058 55.961 56.048 -0.241 0.000 1.152 197 H CB 0.412 29.890 29.762 -0.474 0.000 1.407 197 H HN 0.203 nan 8.280 nan 0.000 0.564 198 N N 0.000 118.716 118.700 0.026 0.000 1.763 198 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 198 N CA 0.000 53.076 53.050 0.044 0.000 0.885 198 N CB 0.000 38.540 38.487 0.088 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667