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 3cf5_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQINVIGQNG GRTIELPLPE VNSGVLHEVV TWQLASRRRG TASTRTRAQV DATA SEQUENCE SKTGRKMYGQ KGTGNARHGD RSVPTFVGGG VAFGPKPRSY DYTLPRQVRQ DATA SEQUENCE LGLAMAIASR QEGGKLVAVD GFDIADAKTK NFISWAKQNG LDGTEKVLLV DATA SEQUENCE TDDENTRRAA RNVSWVSVLP VAGVNVYDIL RHDRLVIDAA ALEIVEE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 Q N 1.506 121.315 119.800 0.014 0.000 2.309 3 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 3 Q C -0.118 175.894 176.000 0.019 0.000 1.023 3 Q CA -0.825 54.988 55.803 0.016 0.000 0.758 3 Q CB 0.734 29.483 28.738 0.018 0.000 1.247 3 Q HN 0.959 nan 8.270 nan 0.000 0.455 4 I N 1.193 121.773 120.570 0.016 0.000 2.906 4 I HA -0.009 4.161 4.170 -0.000 0.000 0.301 4 I C 0.126 176.259 176.117 0.027 0.000 1.221 4 I CA 0.277 61.588 61.300 0.019 0.000 1.435 4 I CB 0.150 38.157 38.000 0.013 0.000 1.345 4 I HN 0.489 nan 8.210 nan 0.000 0.558 5 N N 3.822 122.542 118.700 0.033 0.000 2.263 5 N HA 0.205 4.945 4.740 -0.000 0.000 0.239 5 N C 0.652 176.193 175.510 0.052 0.000 1.317 5 N CA -0.501 52.577 53.050 0.047 0.000 0.909 5 N CB 1.420 39.936 38.487 0.049 0.000 1.171 5 N HN 0.576 nan 8.380 nan 0.000 0.492 6 V N -0.221 119.741 119.914 0.079 0.000 3.159 6 V HA 0.220 4.340 4.120 -0.000 0.000 0.234 6 V C 0.065 176.233 176.094 0.123 0.000 1.313 6 V CA 0.463 62.814 62.300 0.086 0.000 1.271 6 V CB 0.569 32.450 31.823 0.097 0.000 1.053 6 V HN 0.489 nan 8.190 nan 0.000 0.476 7 I N 1.057 121.725 120.570 0.163 0.000 2.530 7 I HA 0.578 4.748 4.170 -0.000 0.000 0.297 7 I C 1.210 177.399 176.117 0.121 0.000 1.011 7 I CA 0.119 61.527 61.300 0.180 0.000 1.107 7 I CB 0.630 38.785 38.000 0.258 0.000 1.285 7 I HN 0.410 nan 8.210 nan 0.000 0.436 8 G N 5.433 114.299 108.800 0.110 0.000 2.395 8 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.300 8 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.300 8 G C 0.106 175.040 174.900 0.056 0.000 0.998 8 G CA 1.431 46.577 45.100 0.077 0.000 1.046 8 G HN 1.081 nan 8.290 nan 0.000 0.513 9 Q N -2.981 116.852 119.800 0.054 0.000 2.876 9 Q HA 0.196 4.536 4.340 -0.000 0.000 0.323 9 Q C -0.641 175.382 176.000 0.039 0.000 0.789 9 Q CA -0.122 55.705 55.803 0.040 0.000 1.012 9 Q CB -0.395 28.363 28.738 0.034 0.000 1.241 9 Q HN 0.621 nan 8.270 nan 0.000 0.493 10 N N -1.087 117.632 118.700 0.032 0.000 2.898 10 N HA 0.149 4.889 4.740 -0.000 0.000 0.203 10 N C 0.039 175.563 175.510 0.022 0.000 1.276 10 N CA 0.805 53.871 53.050 0.028 0.000 1.743 10 N CB 0.605 39.107 38.487 0.024 0.000 1.505 10 N HN 0.788 nan 8.380 nan 0.000 0.636 11 G N 0.301 109.115 108.800 0.023 0.000 2.620 11 G HA2 0.371 4.331 3.960 -0.000 0.000 0.180 11 G HA3 0.371 4.331 3.960 -0.000 0.000 0.180 11 G C 0.937 175.848 174.900 0.017 0.000 1.545 11 G CA 1.626 46.737 45.100 0.018 0.000 0.866 11 G HN 0.842 nan 8.290 nan 0.000 0.432 12 G N -1.150 107.661 108.800 0.018 0.000 2.130 12 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.222 12 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.222 12 G C 1.146 176.055 174.900 0.014 0.000 1.694 12 G CA 0.739 45.849 45.100 0.017 0.000 1.432 12 G HN 0.557 nan 8.290 nan 0.000 0.476 13 R N 1.836 122.344 120.500 0.012 0.000 2.462 13 R HA -0.104 4.236 4.340 -0.000 0.000 0.270 13 R C 1.494 177.800 176.300 0.010 0.000 1.172 13 R CA 1.612 57.718 56.100 0.010 0.000 1.044 13 R CB -1.634 28.671 30.300 0.009 0.000 0.849 13 R HN 0.638 nan 8.270 nan 0.000 0.513 14 T N 0.319 114.879 114.554 0.011 0.000 2.903 14 T HA 0.317 4.667 4.350 -0.000 0.000 0.314 14 T C 0.502 175.209 174.700 0.011 0.000 1.078 14 T CA 0.455 62.561 62.100 0.011 0.000 1.114 14 T CB 0.364 69.239 68.868 0.011 0.000 0.987 14 T HN 0.277 nan 8.240 nan 0.000 0.548 15 I N 0.480 121.056 120.570 0.010 0.000 7.007 15 I HA -0.140 4.030 4.170 -0.000 0.000 0.126 15 I C 0.133 176.256 176.117 0.009 0.000 1.833 15 I CA -0.212 61.094 61.300 0.010 0.000 2.037 15 I CB -0.488 37.519 38.000 0.013 0.000 3.580 15 I HN 0.714 nan 8.210 nan 0.000 0.169 16 E N 5.690 125.895 120.200 0.008 0.000 2.344 16 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 16 E C -0.612 175.993 176.600 0.008 0.000 1.021 16 E CA -0.716 55.688 56.400 0.007 0.000 0.887 16 E CB 1.176 30.880 29.700 0.006 0.000 0.997 16 E HN 0.175 nan 8.360 nan 0.000 0.429 17 L N 5.197 126.425 121.223 0.009 0.000 2.295 17 L HA 0.320 4.660 4.340 -0.000 0.000 0.285 17 L C -2.144 174.732 176.870 0.009 0.000 1.035 17 L CA -2.233 52.613 54.840 0.010 0.000 0.806 17 L CB 0.653 42.718 42.059 0.011 0.000 1.214 17 L HN 0.369 nan 8.230 nan 0.000 0.426 18 P HA -0.008 nan 4.420 nan 0.000 0.259 18 P C -0.784 176.522 177.300 0.010 0.000 1.155 18 P CA 0.456 63.562 63.100 0.010 0.000 0.759 18 P CB 0.214 31.921 31.700 0.013 0.000 0.753 19 L N 5.893 127.121 121.223 0.008 0.000 2.343 19 L HA 0.322 4.662 4.340 -0.000 0.000 0.275 19 L C -0.357 176.519 176.870 0.009 0.000 1.056 19 L CA -1.493 53.352 54.840 0.008 0.000 0.804 19 L CB 1.007 43.070 42.059 0.006 0.000 1.203 19 L HN 0.445 nan 8.230 nan 0.000 0.440 20 P HA -0.052 nan 4.420 nan 0.000 0.211 20 P C -0.339 176.966 177.300 0.009 0.000 1.191 20 P CA 1.055 64.160 63.100 0.008 0.000 0.909 20 P CB 0.391 32.096 31.700 0.008 0.000 0.770 21 E N 0.135 120.341 120.200 0.010 0.000 3.626 21 E HA 0.435 4.785 4.350 -0.000 0.000 0.245 21 E C -1.160 175.448 176.600 0.013 0.000 1.236 21 E CA -0.592 55.814 56.400 0.010 0.000 1.072 21 E CB 1.162 30.867 29.700 0.008 0.000 1.309 21 E HN -0.156 nan 8.360 nan 0.000 0.400 22 V N 1.430 121.353 119.914 0.015 0.000 3.605 22 V HA -0.240 3.880 4.120 -0.000 0.000 0.515 22 V C -0.418 175.689 176.094 0.021 0.000 0.682 22 V CA 0.608 62.920 62.300 0.020 0.000 2.069 22 V CB -0.265 31.569 31.823 0.020 0.000 2.488 22 V HN 0.846 nan 8.190 nan 0.000 0.512 23 N N 2.109 120.825 118.700 0.027 0.000 2.540 23 N HA 0.411 5.151 4.740 -0.000 0.000 0.275 23 N C 0.873 176.408 175.510 0.040 0.000 1.053 23 N CA 0.069 53.138 53.050 0.030 0.000 0.876 23 N CB 2.129 40.635 38.487 0.031 0.000 1.284 23 N HN 0.935 nan 8.380 nan 0.000 0.518 24 S N 2.057 117.776 115.700 0.032 0.000 2.374 24 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 24 S C 2.008 176.651 174.600 0.071 0.000 1.037 24 S CA 1.516 59.734 58.200 0.031 0.000 1.024 24 S CB -0.894 62.300 63.200 -0.008 0.000 0.861 24 S HN 0.575 nan 8.310 nan 0.000 0.456 25 G N 1.967 110.813 108.800 0.077 0.000 2.624 25 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 25 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 25 G C 1.470 176.455 174.900 0.142 0.000 1.169 25 G CA 1.831 47.004 45.100 0.122 0.000 0.771 25 G HN 0.580 nan 8.290 nan 0.000 0.598 26 V N 0.956 120.928 119.914 0.096 0.000 2.237 26 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 26 V C 2.867 179.033 176.094 0.119 0.000 1.046 26 V CA 1.781 64.133 62.300 0.087 0.000 1.007 26 V CB -0.871 30.985 31.823 0.055 0.000 0.638 26 V HN 0.291 nan 8.190 nan 0.000 0.445 27 L N -0.372 120.919 121.223 0.112 0.000 2.197 27 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 27 L C 2.406 179.399 176.870 0.206 0.000 1.095 27 L CA 2.255 57.175 54.840 0.132 0.000 0.764 27 L CB -1.058 41.059 42.059 0.098 0.000 0.897 27 L HN 0.455 nan 8.230 nan 0.000 0.436 28 H N -0.494 118.629 119.070 0.088 0.000 2.261 28 H HA -0.213 4.343 4.556 -0.000 0.000 0.301 28 H C 2.343 177.745 175.328 0.124 0.000 1.067 28 H CA 1.286 57.393 56.048 0.098 0.000 1.297 28 H CB 0.257 30.066 29.762 0.078 0.000 1.377 28 H HN 0.380 nan 8.280 nan 0.000 0.492 29 E N 0.327 120.650 120.200 0.206 0.000 2.197 29 E HA -0.202 4.148 4.350 -0.000 0.000 0.205 29 E C 1.353 178.078 176.600 0.208 0.000 1.029 29 E CA 1.686 58.166 56.400 0.133 0.000 0.828 29 E CB -0.006 29.750 29.700 0.093 0.000 0.737 29 E HN 0.212 nan 8.360 nan 0.000 0.464 30 V N -0.122 119.920 119.914 0.214 0.000 5.415 30 V HA -0.161 3.959 4.120 -0.000 0.000 0.236 30 V C 2.101 178.397 176.094 0.335 0.000 1.312 30 V CA 0.707 63.181 62.300 0.290 0.000 0.815 30 V CB -0.248 31.706 31.823 0.217 0.000 1.250 30 V HN 0.451 nan 8.190 nan 0.000 0.345 31 V N -1.415 118.670 119.914 0.285 0.000 1.578 31 V HA -0.507 3.613 4.120 -0.000 0.000 0.128 31 V C 1.720 177.861 176.094 0.078 0.000 1.207 31 V CA 3.234 65.638 62.300 0.174 0.000 2.497 31 V CB -2.643 29.317 31.823 0.227 0.000 0.879 31 V HN 0.771 nan 8.190 nan 0.000 0.464 32 T N -0.326 114.317 114.554 0.149 0.000 2.531 32 T HA -0.381 3.969 4.350 -0.000 0.000 0.261 32 T C 1.095 175.843 174.700 0.079 0.000 1.141 32 T CA 3.655 65.807 62.100 0.086 0.000 1.176 32 T CB -0.671 68.250 68.868 0.089 0.000 0.863 32 T HN 0.959 nan 8.240 nan 0.000 0.424 33 W N 1.952 123.306 121.300 0.091 0.000 2.283 33 W HA -0.307 4.353 4.660 -0.000 0.000 0.335 33 W C 2.423 178.897 176.519 -0.074 0.000 1.313 33 W CA 2.093 59.488 57.345 0.083 0.000 1.263 33 W CB -1.013 28.399 29.460 -0.081 0.000 1.141 33 W HN 0.388 nan 8.180 nan 0.000 0.468 34 Q N -0.180 119.257 119.800 -0.606 0.000 2.062 34 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 34 Q C 2.437 178.068 176.000 -0.613 0.000 0.996 34 Q CA 2.603 57.871 55.803 -0.891 0.000 0.859 34 Q CB -0.890 27.564 28.738 -0.472 0.000 0.920 34 Q HN 0.470 nan 8.270 nan 0.000 0.415 35 L N 0.067 121.027 121.223 -0.439 0.000 2.012 35 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 35 L C 2.594 179.237 176.870 -0.379 0.000 1.073 35 L CA 1.023 55.629 54.840 -0.390 0.000 0.748 35 L CB -0.803 41.065 42.059 -0.319 0.000 0.891 35 L HN 0.264 nan 8.230 nan 0.000 0.431 36 A N 0.469 123.054 122.820 -0.391 0.000 1.903 36 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 36 A C 2.540 179.872 177.584 -0.420 0.000 1.191 36 A CA 2.599 54.319 52.037 -0.528 0.000 0.638 36 A CB -0.893 17.882 19.000 -0.376 0.000 0.823 36 A HN 0.580 nan 8.150 nan 0.000 0.451 37 S N 0.210 115.650 115.700 -0.433 0.000 2.382 37 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 37 S C 1.928 176.368 174.600 -0.267 0.000 1.027 37 S CA 1.215 59.201 58.200 -0.357 0.000 0.991 37 S CB -0.537 62.349 63.200 -0.522 0.000 0.823 37 S HN 0.689 nan 8.310 nan 0.000 0.469 38 R N 0.964 121.292 120.500 -0.287 0.000 2.189 38 R HA 0.162 4.502 4.340 -0.000 0.000 0.218 38 R C 1.097 177.302 176.300 -0.159 0.000 1.074 38 R CA 0.318 56.296 56.100 -0.203 0.000 0.991 38 R CB -0.335 29.838 30.300 -0.210 0.000 0.883 38 R HN 0.331 nan 8.270 nan 0.000 0.457 39 R N 2.368 122.753 120.500 -0.192 0.000 2.446 39 R HA 0.017 4.357 4.340 -0.000 0.000 0.314 39 R C 0.197 176.446 176.300 -0.086 0.000 1.003 39 R CA 0.210 56.224 56.100 -0.143 0.000 1.018 39 R CB 0.368 30.542 30.300 -0.210 0.000 0.945 39 R HN 0.089 nan 8.270 nan 0.000 0.419 40 R N 1.630 122.101 120.500 -0.049 0.000 2.541 40 R HA 0.354 4.694 4.340 -0.000 0.000 0.254 40 R C -0.414 175.888 176.300 0.005 0.000 1.130 40 R CA -0.378 55.709 56.100 -0.023 0.000 1.152 40 R CB 1.090 31.378 30.300 -0.021 0.000 1.222 40 R HN 0.681 nan 8.270 nan 0.000 0.579 41 G N 0.599 109.406 108.800 0.012 0.000 2.522 41 G HA2 0.365 4.325 3.960 -0.000 0.000 0.318 41 G HA3 0.365 4.325 3.960 -0.000 0.000 0.318 41 G C -1.182 173.729 174.900 0.018 0.000 1.192 41 G CA -0.354 44.761 45.100 0.024 0.000 0.988 41 G HN 0.551 nan 8.290 nan 0.000 0.480 42 T N -0.754 113.812 114.554 0.020 0.000 3.089 42 T HA 0.606 4.956 4.350 -0.000 0.000 0.340 42 T C -0.270 174.442 174.700 0.020 0.000 1.008 42 T CA -0.492 61.618 62.100 0.017 0.000 1.096 42 T CB 1.573 70.448 68.868 0.012 0.000 1.024 42 T HN 0.948 nan 8.240 nan 0.000 0.477 43 A N 2.222 125.054 122.820 0.020 0.000 2.938 43 A HA 0.664 4.984 4.320 -0.000 0.000 0.344 43 A C 0.548 178.144 177.584 0.020 0.000 1.142 43 A CA -0.724 51.325 52.037 0.021 0.000 0.841 43 A CB 0.266 19.280 19.000 0.023 0.000 1.083 43 A HN 0.817 nan 8.150 nan 0.000 0.479 44 S N 1.695 117.406 115.700 0.018 0.000 3.024 44 S HA 0.403 4.873 4.470 -0.000 0.000 0.316 44 S C -0.071 174.540 174.600 0.019 0.000 1.197 44 S CA 0.423 58.633 58.200 0.017 0.000 1.097 44 S CB -0.599 62.609 63.200 0.015 0.000 1.471 44 S HN 0.598 nan 8.310 nan 0.000 0.543 45 T N 5.221 119.787 114.554 0.021 0.000 3.483 45 T HA 0.266 4.616 4.350 -0.000 0.000 0.329 45 T C -0.090 174.625 174.700 0.024 0.000 1.014 45 T CA -0.715 61.399 62.100 0.024 0.000 1.056 45 T CB 0.729 69.616 68.868 0.031 0.000 1.090 45 T HN 0.371 nan 8.240 nan 0.000 0.460 46 R N 2.551 123.063 120.500 0.020 0.000 2.823 46 R HA 0.117 4.457 4.340 -0.000 0.000 0.250 46 R C 1.652 177.963 176.300 0.018 0.000 1.332 46 R CA -0.092 56.018 56.100 0.016 0.000 1.259 46 R CB -1.398 28.909 30.300 0.011 0.000 1.225 46 R HN 0.711 nan 8.270 nan 0.000 0.545 47 T N 1.206 115.777 114.554 0.029 0.000 2.578 47 T HA -0.281 4.069 4.350 -0.000 0.000 0.252 47 T C 0.670 175.382 174.700 0.019 0.000 1.192 47 T CA 1.634 63.756 62.100 0.038 0.000 1.143 47 T CB -0.230 68.679 68.868 0.068 0.000 0.848 47 T HN 0.325 nan 8.240 nan 0.000 0.450 48 R N 1.737 122.249 120.500 0.021 0.000 2.513 48 R HA 0.310 4.650 4.340 -0.000 0.000 0.333 48 R C 1.409 177.705 176.300 -0.006 0.000 0.925 48 R CA 0.428 56.533 56.100 0.009 0.000 1.072 48 R CB -0.302 30.006 30.300 0.013 0.000 0.914 48 R HN 0.434 nan 8.270 nan 0.000 0.408 49 A N 3.314 126.122 122.820 -0.020 0.000 2.139 49 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 49 A C 1.886 179.452 177.584 -0.030 0.000 1.159 49 A CA 1.783 53.800 52.037 -0.034 0.000 0.662 49 A CB -0.310 18.660 19.000 -0.051 0.000 0.796 49 A HN 0.839 nan 8.150 nan 0.000 0.463 50 Q N -0.191 119.597 119.800 -0.019 0.000 2.402 50 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 50 Q C 1.386 177.380 176.000 -0.010 0.000 0.919 50 Q CA 0.972 56.765 55.803 -0.017 0.000 0.923 50 Q CB -0.009 28.722 28.738 -0.012 0.000 1.048 50 Q HN 0.571 nan 8.270 nan 0.000 0.515 51 V N -0.614 119.297 119.914 -0.005 0.000 3.461 51 V HA 0.103 4.223 4.120 -0.000 0.000 0.267 51 V C 0.930 177.023 176.094 -0.002 0.000 1.186 51 V CA 0.366 62.666 62.300 -0.000 0.000 1.154 51 V CB -0.729 31.097 31.823 0.006 0.000 0.802 51 V HN 0.309 nan 8.190 nan 0.000 0.474 52 S N -0.424 115.272 115.700 -0.006 0.000 2.730 52 S HA 0.541 5.011 4.470 -0.000 0.000 0.284 52 S C -0.196 174.398 174.600 -0.010 0.000 1.153 52 S CA -0.831 57.366 58.200 -0.006 0.000 0.995 52 S CB 1.606 64.802 63.200 -0.006 0.000 1.058 52 S HN 0.216 nan 8.310 nan 0.000 0.552 53 K N 1.217 121.613 120.400 -0.007 0.000 2.227 53 K HA 0.642 4.962 4.320 -0.000 0.000 0.280 53 K C -0.946 175.645 176.600 -0.014 0.000 1.041 53 K CA -0.030 56.252 56.287 -0.009 0.000 0.905 53 K CB 1.071 33.568 32.500 -0.004 0.000 1.068 53 K HN 0.887 nan 8.250 nan 0.000 0.470 54 T N 0.465 115.007 114.554 -0.020 0.000 3.401 54 T HA 0.163 4.513 4.350 -0.000 0.000 0.405 54 T C 0.159 174.841 174.700 -0.031 0.000 1.688 54 T CA -0.751 61.333 62.100 -0.028 0.000 1.143 54 T CB 1.110 69.950 68.868 -0.048 0.000 1.526 54 T HN 0.657 nan 8.240 nan 0.000 0.472 55 G N 0.887 109.670 108.800 -0.028 0.000 2.418 55 G HA2 0.313 4.273 3.960 -0.000 0.000 0.276 55 G HA3 0.313 4.273 3.960 -0.000 0.000 0.276 55 G C 0.555 175.433 174.900 -0.037 0.000 1.442 55 G CA 0.071 45.155 45.100 -0.027 0.000 1.066 55 G HN 0.629 nan 8.290 nan 0.000 0.553 56 R N -1.328 119.151 120.500 -0.034 0.000 2.513 56 R HA 0.191 4.531 4.340 -0.000 0.000 0.245 56 R C 0.368 176.647 176.300 -0.036 0.000 0.908 56 R CA 0.183 56.260 56.100 -0.039 0.000 1.023 56 R CB 0.609 30.891 30.300 -0.031 0.000 1.338 56 R HN 0.380 nan 8.270 nan 0.000 0.575 57 K N 0.184 120.566 120.400 -0.030 0.000 2.221 57 K HA 0.417 4.737 4.320 -0.000 0.000 0.243 57 K C 0.427 177.018 176.600 -0.016 0.000 0.968 57 K CA -0.322 55.952 56.287 -0.022 0.000 0.846 57 K CB 2.692 35.177 32.500 -0.025 0.000 1.141 57 K HN -0.169 nan 8.250 nan 0.000 0.434 58 M N 0.351 119.957 119.600 0.010 0.000 3.119 58 M HA 0.204 4.684 4.480 -0.000 0.000 0.160 58 M C 0.097 176.417 176.300 0.032 0.000 1.675 58 M CA 0.245 55.579 55.300 0.057 0.000 1.577 58 M CB 0.471 33.152 32.600 0.134 0.000 0.826 58 M HN 0.630 nan 8.290 nan 0.000 0.549 59 Y N -0.380 119.946 120.300 0.044 0.000 2.698 59 Y HA 0.570 5.120 4.550 -0.000 0.000 0.185 59 Y C 0.386 176.302 175.900 0.027 0.000 1.078 59 Y CA 0.075 58.201 58.100 0.042 0.000 1.571 59 Y CB 0.403 38.901 38.460 0.064 0.000 1.086 59 Y HN 0.334 nan 8.280 nan 0.000 0.487 60 G N 0.294 109.263 108.800 0.281 0.000 2.675 60 G HA2 0.346 4.306 3.960 -0.000 0.000 0.297 60 G HA3 0.346 4.306 3.960 -0.000 0.000 0.297 60 G C -0.246 174.713 174.900 0.099 0.000 1.399 60 G CA -0.347 44.836 45.100 0.138 0.000 0.981 60 G HN 0.313 nan 8.290 nan 0.000 0.519 61 Q N 0.986 120.822 119.800 0.060 0.000 2.231 61 Q HA -0.240 4.100 4.340 -0.000 0.000 0.217 61 Q C 1.060 177.075 176.000 0.026 0.000 1.013 61 Q CA 2.076 57.900 55.803 0.035 0.000 0.917 61 Q CB 0.074 28.825 28.738 0.021 0.000 0.968 61 Q HN 0.555 nan 8.270 nan 0.000 0.414 62 K N -3.113 117.305 120.400 0.031 0.000 2.548 62 K HA 0.422 4.742 4.320 -0.000 0.000 0.282 62 K C -0.216 176.402 176.600 0.031 0.000 1.006 62 K CA -0.046 56.254 56.287 0.021 0.000 0.892 62 K CB 0.945 33.452 32.500 0.011 0.000 1.499 62 K HN 0.362 nan 8.250 nan 0.000 0.433 63 G N 1.198 110.011 108.800 0.022 0.000 2.198 63 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 63 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 63 G C 0.450 175.373 174.900 0.039 0.000 1.025 63 G CA 1.313 46.428 45.100 0.024 0.000 0.769 63 G HN 0.787 nan 8.290 nan 0.000 0.507 64 T N -2.539 112.042 114.554 0.045 0.000 3.040 64 T HA 0.483 4.833 4.350 -0.000 0.000 0.252 64 T C 1.642 176.351 174.700 0.016 0.000 1.064 64 T CA 0.946 63.086 62.100 0.066 0.000 1.110 64 T CB 0.826 69.756 68.868 0.104 0.000 0.921 64 T HN 2.195 nan 8.240 nan 0.000 0.480 65 G N 3.107 111.906 108.800 -0.003 0.000 3.035 65 G HA2 0.055 4.015 3.960 -0.000 0.000 0.674 65 G HA3 0.055 4.015 3.960 -0.000 0.000 0.674 65 G C -0.656 174.219 174.900 -0.041 0.000 1.159 65 G CA -0.742 44.347 45.100 -0.019 0.000 1.098 65 G HN 0.644 nan 8.290 nan 0.000 0.473 66 N N -0.995 117.681 118.700 -0.040 0.000 2.621 66 N HA 0.073 4.813 4.740 -0.000 0.000 0.291 66 N C 0.747 176.211 175.510 -0.077 0.000 1.580 66 N CA 2.130 55.148 53.050 -0.054 0.000 1.058 66 N CB -0.831 37.629 38.487 -0.045 0.000 0.975 66 N HN 2.311 nan 8.380 nan 0.000 0.477 67 A N 2.273 125.026 122.820 -0.112 0.000 3.155 67 A HA 0.544 4.864 4.320 -0.000 0.000 0.119 67 A C -0.090 177.261 177.584 -0.388 0.000 1.394 67 A CA 0.554 52.472 52.037 -0.199 0.000 1.870 67 A CB 0.111 19.057 19.000 -0.090 0.000 1.800 67 A HN 1.038 nan 8.150 nan 0.000 0.783 68 R N 0.530 120.873 120.500 -0.263 0.000 2.872 68 R HA -0.120 4.220 4.340 -0.000 0.000 0.287 68 R C -1.239 174.871 176.300 -0.317 0.000 0.969 68 R CA 0.735 56.709 56.100 -0.210 0.000 0.653 68 R CB -2.031 28.169 30.300 -0.167 0.000 1.565 68 R HN 0.894 nan 8.270 nan 0.000 0.432 69 H N -1.267 117.853 119.070 0.084 0.000 2.941 69 H HA 0.568 5.124 4.556 -0.000 0.000 0.344 69 H C 0.773 176.107 175.328 0.010 0.000 1.235 69 H CA 0.006 56.096 56.048 0.071 0.000 1.149 69 H CB 1.980 31.837 29.762 0.158 0.000 1.885 69 H HN 0.379 nan 8.280 nan 0.000 0.558 70 G N -0.188 108.662 108.800 0.084 0.000 2.485 70 G HA2 0.091 4.050 3.960 -0.000 0.000 0.192 70 G HA3 0.091 4.050 3.960 -0.000 0.000 0.192 70 G C -0.357 174.494 174.900 -0.081 0.000 1.368 70 G CA 0.128 45.224 45.100 -0.006 0.000 0.685 70 G HN 0.477 nan 8.290 nan 0.000 0.608 71 D N -1.333 118.950 120.400 -0.196 0.000 2.569 71 D HA 0.610 5.250 4.640 -0.000 0.000 0.266 71 D C 0.449 176.484 176.300 -0.441 0.000 1.164 71 D CA -0.620 53.248 54.000 -0.220 0.000 1.071 71 D CB 2.014 42.701 40.800 -0.189 0.000 1.183 71 D HN 0.068 nan 8.370 nan 0.000 0.613 72 R N -0.124 120.161 120.500 -0.359 0.000 2.546 72 R HA 0.165 4.505 4.340 -0.000 0.000 0.320 72 R C -0.277 175.834 176.300 -0.316 0.000 1.021 72 R CA -0.021 55.798 56.100 -0.468 0.000 1.088 72 R CB 0.278 30.528 30.300 -0.083 0.000 1.278 72 R HN 0.349 nan 8.270 nan 0.000 0.557 73 S N -0.297 115.227 115.700 -0.293 0.000 2.460 73 S HA 0.282 4.752 4.470 -0.000 0.000 0.211 73 S C -0.346 174.170 174.600 -0.139 0.000 1.312 73 S CA -0.533 57.579 58.200 -0.147 0.000 1.256 73 S CB 0.684 63.826 63.200 -0.098 0.000 1.086 73 S HN 0.068 nan 8.310 nan 0.000 0.507 74 V N -1.496 118.329 119.914 -0.148 0.000 2.932 74 V HA 0.626 4.746 4.120 -0.000 0.000 0.307 74 V C -2.508 173.610 176.094 0.041 0.000 1.147 74 V CA -2.174 60.080 62.300 -0.078 0.000 0.951 74 V CB 1.721 33.464 31.823 -0.133 0.000 1.031 74 V HN 0.127 nan 8.190 nan 0.000 0.426 75 P HA -0.258 nan 4.420 nan 0.000 0.227 75 P C 1.297 178.633 177.300 0.059 0.000 1.154 75 P CA 2.976 66.082 63.100 0.010 0.000 0.879 75 P CB -0.091 31.576 31.700 -0.055 0.000 0.779 76 T N -6.959 107.678 114.554 0.138 0.000 3.107 76 T HA 0.131 4.481 4.350 -0.000 0.000 0.249 76 T C 0.186 174.982 174.700 0.160 0.000 1.096 76 T CA -0.159 62.029 62.100 0.147 0.000 1.012 76 T CB -0.523 68.451 68.868 0.176 0.000 0.977 76 T HN -0.197 nan 8.240 nan 0.000 0.527 77 F N 1.676 121.582 119.950 -0.074 0.000 2.427 77 F HA 0.508 5.035 4.527 -0.000 0.000 0.346 77 F C 0.147 175.913 175.800 -0.057 0.000 1.120 77 F CA -2.254 55.694 58.000 -0.086 0.000 1.033 77 F CB 1.559 40.493 39.000 -0.110 0.000 1.126 77 F HN -0.201 nan 8.300 nan 0.000 0.462 78 V N 4.369 124.274 119.914 -0.015 0.000 2.442 78 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 78 V C 0.925 177.049 176.094 0.049 0.000 0.989 78 V CA 1.696 63.993 62.300 -0.004 0.000 1.123 78 V CB -0.253 31.541 31.823 -0.049 0.000 1.008 78 V HN 1.082 nan 8.190 nan 0.000 0.469 79 G N 3.591 112.424 108.800 0.054 0.000 2.229 79 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.189 79 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.189 79 G C 0.505 175.436 174.900 0.051 0.000 1.000 79 G CA 0.023 45.153 45.100 0.051 0.000 0.663 79 G HN 1.114 nan 8.290 nan 0.000 0.493 80 G N 0.191 109.033 108.800 0.069 0.000 2.735 80 G HA2 0.632 4.592 3.960 -0.000 0.000 0.192 80 G HA3 0.632 4.592 3.960 -0.000 0.000 0.192 80 G C 0.960 175.870 174.900 0.016 0.000 1.547 80 G CA 0.426 45.547 45.100 0.035 0.000 1.080 80 G HN 1.190 nan 8.290 nan 0.000 0.569 81 G N -2.161 106.639 108.800 0.001 0.000 2.588 81 G HA2 0.421 4.381 3.960 -0.000 0.000 0.281 81 G HA3 0.421 4.381 3.960 -0.000 0.000 0.281 81 G C -0.568 174.333 174.900 0.002 0.000 1.236 81 G CA -0.129 44.970 45.100 -0.002 0.000 0.969 81 G HN 0.820 nan 8.290 nan 0.000 0.504 82 V N 0.654 120.571 119.914 0.005 0.000 2.294 82 V HA 0.492 4.612 4.120 -0.000 0.000 0.258 82 V C 0.964 177.064 176.094 0.009 0.000 1.080 82 V CA -0.705 61.602 62.300 0.013 0.000 1.128 82 V CB -0.188 31.652 31.823 0.029 0.000 1.323 82 V HN 1.013 nan 8.190 nan 0.000 0.498 83 A N 2.211 125.000 122.820 -0.052 0.000 2.550 83 A HA 0.199 4.519 4.320 -0.000 0.000 0.273 83 A C 0.692 178.244 177.584 -0.054 0.000 1.017 83 A CA 0.827 52.766 52.037 -0.163 0.000 0.910 83 A CB -1.267 17.541 19.000 -0.320 0.000 0.891 83 A HN 1.075 nan 8.150 nan 0.000 0.507 84 F N -0.729 119.224 119.950 0.004 0.000 2.796 84 F HA -0.212 4.315 4.527 -0.000 0.000 0.285 84 F C 1.327 177.127 175.800 0.000 0.000 0.742 84 F CA -0.299 57.701 58.000 0.001 0.000 1.460 84 F CB -1.448 37.553 39.000 0.000 0.000 1.656 84 F HN 0.930 nan 8.300 nan 0.000 0.390 85 G N 0.909 109.815 108.800 0.177 0.000 2.621 85 G HA2 0.499 4.459 3.960 -0.000 0.000 0.271 85 G HA3 0.499 4.459 3.960 -0.000 0.000 0.271 85 G C -2.356 172.588 174.900 0.073 0.000 1.236 85 G CA -0.769 44.392 45.100 0.101 0.000 0.958 85 G HN -0.004 nan 8.290 nan 0.000 0.512 86 P HA 0.357 nan 4.420 nan 0.000 0.292 86 P C -0.949 176.369 177.300 0.030 0.000 1.287 86 P CA -0.384 62.735 63.100 0.031 0.000 0.800 86 P CB 1.844 33.560 31.700 0.027 0.000 0.945 87 K N 3.307 123.721 120.400 0.024 0.000 2.238 87 K HA 0.593 4.913 4.320 -0.000 0.000 0.239 87 K C -2.356 174.256 176.600 0.020 0.000 0.987 87 K CA -2.475 53.825 56.287 0.023 0.000 0.857 87 K CB -0.068 32.445 32.500 0.022 0.000 1.154 87 K HN 0.252 nan 8.250 nan 0.000 0.439 88 P HA 0.156 nan 4.420 nan 0.000 0.270 88 P C -0.270 177.045 177.300 0.024 0.000 1.227 88 P CA 0.003 63.117 63.100 0.022 0.000 0.788 88 P CB 0.526 32.237 31.700 0.019 0.000 0.926 89 R N -1.744 118.775 120.500 0.032 0.000 3.400 89 R HA 0.452 4.792 4.340 -0.000 0.000 0.267 89 R C -0.021 176.313 176.300 0.056 0.000 0.924 89 R CA -0.659 55.465 56.100 0.040 0.000 0.787 89 R CB -0.571 29.751 30.300 0.036 0.000 1.658 89 R HN 0.268 nan 8.270 nan 0.000 0.443 90 S N -1.528 114.220 115.700 0.080 0.000 2.631 90 S HA 0.065 4.535 4.470 -0.000 0.000 0.246 90 S C -0.458 174.243 174.600 0.169 0.000 1.068 90 S CA 0.038 58.294 58.200 0.093 0.000 0.995 90 S CB 0.050 63.293 63.200 0.072 0.000 0.944 90 S HN 0.556 nan 8.310 nan 0.000 0.529 91 Y N 3.212 123.523 120.300 0.019 0.000 3.010 91 Y HA -0.181 4.369 4.550 -0.000 0.000 0.208 91 Y C -0.748 175.195 175.900 0.073 0.000 1.265 91 Y CA 1.131 59.247 58.100 0.026 0.000 0.797 91 Y CB -1.677 36.783 38.460 0.000 0.000 1.228 91 Y HN 0.612 nan 8.280 nan 0.000 0.393 92 D N 3.651 124.258 120.400 0.345 0.000 2.688 92 D HA 0.356 4.996 4.640 -0.000 0.000 0.210 92 D C -0.732 175.810 176.300 0.403 0.000 1.333 92 D CA -0.422 53.746 54.000 0.281 0.000 0.920 92 D CB 0.281 41.127 40.800 0.077 0.000 1.554 92 D HN 0.236 nan 8.370 nan 0.000 0.579 93 Y N -0.186 120.235 120.300 0.202 0.000 2.679 93 Y HA 0.760 5.310 4.550 -0.000 0.000 0.331 93 Y C 0.084 176.151 175.900 0.279 0.000 1.183 93 Y CA -1.064 57.161 58.100 0.208 0.000 1.290 93 Y CB 1.009 39.587 38.460 0.196 0.000 1.489 93 Y HN 0.147 nan 8.280 nan 0.000 0.583 94 T N 1.919 116.547 114.554 0.124 0.000 3.336 94 T HA 0.281 4.631 4.350 -0.000 0.000 0.384 94 T C -0.431 174.135 174.700 -0.223 0.000 1.704 94 T CA -0.577 61.515 62.100 -0.014 0.000 1.334 94 T CB -0.351 68.534 68.868 0.029 0.000 1.131 94 T HN 0.622 nan 8.240 nan 0.000 0.684 95 L N 3.226 124.039 121.223 -0.683 0.000 2.615 95 L HA 0.099 4.439 4.340 -0.000 0.000 0.284 95 L C -1.837 174.733 176.870 -0.501 0.000 1.237 95 L CA -1.286 53.085 54.840 -0.781 0.000 0.905 95 L CB 0.466 41.538 42.059 -1.646 0.000 1.149 95 L HN 0.268 nan 8.230 nan 0.000 0.499 96 P HA -0.085 nan 4.420 nan 0.000 0.264 96 P C 0.088 177.238 177.300 -0.250 0.000 1.173 96 P CA 0.331 63.317 63.100 -0.190 0.000 0.761 96 P CB 0.435 32.065 31.700 -0.116 0.000 0.794 97 R N 3.085 123.476 120.500 -0.181 0.000 2.083 97 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 97 R C 1.989 178.205 176.300 -0.141 0.000 1.137 97 R CA 1.765 57.766 56.100 -0.166 0.000 0.951 97 R CB -0.359 29.881 30.300 -0.099 0.000 0.851 97 R HN 0.518 nan 8.270 nan 0.000 0.434 98 Q N -0.184 119.554 119.800 -0.104 0.000 2.234 98 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 98 Q C 1.756 177.707 176.000 -0.082 0.000 0.980 98 Q CA 1.528 57.285 55.803 -0.076 0.000 0.869 98 Q CB 0.231 28.936 28.738 -0.055 0.000 0.912 98 Q HN 0.296 nan 8.270 nan 0.000 0.436 99 V N 0.395 120.238 119.914 -0.119 0.000 2.788 99 V HA -0.141 3.979 4.120 -0.000 0.000 0.251 99 V C 2.071 178.088 176.094 -0.128 0.000 1.068 99 V CA 1.184 63.419 62.300 -0.109 0.000 1.090 99 V CB -0.369 31.382 31.823 -0.120 0.000 0.710 99 V HN 0.319 nan 8.190 nan 0.000 0.467 100 R N 0.042 120.416 120.500 -0.209 0.000 2.120 100 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 100 R C 2.263 178.521 176.300 -0.069 0.000 1.123 100 R CA 1.075 57.058 56.100 -0.195 0.000 0.975 100 R CB -0.334 29.790 30.300 -0.294 0.000 0.866 100 R HN 0.543 nan 8.270 nan 0.000 0.446 101 Q N 1.108 120.869 119.800 -0.066 0.000 1.965 101 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 101 Q C 2.310 178.303 176.000 -0.012 0.000 0.981 101 Q CA 0.989 56.775 55.803 -0.029 0.000 0.834 101 Q CB -0.595 28.124 28.738 -0.032 0.000 0.900 101 Q HN 0.314 nan 8.270 nan 0.000 0.426 102 L N 1.050 122.262 121.223 -0.019 0.000 2.450 102 L HA -0.160 4.180 4.340 -0.000 0.000 0.225 102 L C 1.730 178.606 176.870 0.011 0.000 1.145 102 L CA 0.804 55.641 54.840 -0.004 0.000 0.801 102 L CB -0.604 41.449 42.059 -0.009 0.000 0.924 102 L HN 0.248 nan 8.230 nan 0.000 0.447 103 G N 0.375 109.181 108.800 0.011 0.000 2.707 103 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.192 103 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.192 103 G C 1.254 176.185 174.900 0.053 0.000 1.471 103 G CA 0.625 45.750 45.100 0.041 0.000 0.865 103 G HN 0.475 nan 8.290 nan 0.000 0.529 104 L N -0.720 120.542 121.223 0.065 0.000 2.283 104 L HA -0.057 4.283 4.340 -0.000 0.000 0.217 104 L C 2.720 179.617 176.870 0.045 0.000 1.104 104 L CA 1.931 56.809 54.840 0.063 0.000 0.772 104 L CB -1.010 41.089 42.059 0.066 0.000 0.899 104 L HN 0.313 nan 8.230 nan 0.000 0.439 105 A N 1.420 124.260 122.820 0.035 0.000 1.827 105 A HA -0.292 4.028 4.320 -0.000 0.000 0.215 105 A C 2.408 180.008 177.584 0.028 0.000 1.212 105 A CA 2.219 54.271 52.037 0.026 0.000 0.624 105 A CB -0.919 18.092 19.000 0.018 0.000 0.853 105 A HN 0.569 nan 8.150 nan 0.000 0.450 106 M N -0.505 119.112 119.600 0.028 0.000 2.521 106 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 106 M C 1.899 178.220 176.300 0.035 0.000 1.068 106 M CA 1.426 56.744 55.300 0.029 0.000 1.060 106 M CB -0.240 32.378 32.600 0.030 0.000 1.398 106 M HN 0.520 nan 8.290 nan 0.000 0.473 107 A N 0.304 123.149 122.820 0.042 0.000 1.855 107 A HA -0.067 4.253 4.320 -0.000 0.000 0.213 107 A C 1.753 179.360 177.584 0.038 0.000 1.195 107 A CA 1.083 53.148 52.037 0.047 0.000 0.610 107 A CB -0.603 18.433 19.000 0.061 0.000 0.837 107 A HN 0.458 nan 8.150 nan 0.000 0.444 108 I N 0.456 121.048 120.570 0.036 0.000 2.118 108 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 108 I C 2.910 179.043 176.117 0.026 0.000 1.070 108 I CA 1.525 62.844 61.300 0.031 0.000 1.327 108 I CB -0.602 37.415 38.000 0.029 0.000 1.034 108 I HN 0.361 nan 8.210 nan 0.000 0.405 109 A N -0.380 122.454 122.820 0.023 0.000 1.863 109 A HA -0.340 3.980 4.320 -0.000 0.000 0.218 109 A C 2.466 180.061 177.584 0.018 0.000 1.233 109 A CA 3.010 55.059 52.037 0.019 0.000 0.655 109 A CB -1.444 17.567 19.000 0.018 0.000 0.839 109 A HN 0.462 nan 8.150 nan 0.000 0.454 110 S N -0.590 115.122 115.700 0.020 0.000 2.389 110 S HA -0.248 4.222 4.470 -0.000 0.000 0.231 110 S C 2.052 176.662 174.600 0.017 0.000 1.052 110 S CA 1.598 59.808 58.200 0.018 0.000 1.053 110 S CB -0.419 62.794 63.200 0.021 0.000 0.886 110 S HN 0.492 nan 8.310 nan 0.000 0.456 111 R N 0.759 121.271 120.500 0.021 0.000 2.148 111 R HA 0.083 4.423 4.340 -0.000 0.000 0.223 111 R C 2.298 178.609 176.300 0.018 0.000 1.088 111 R CA 0.853 56.967 56.100 0.022 0.000 0.985 111 R CB -0.410 29.907 30.300 0.028 0.000 0.880 111 R HN 0.533 nan 8.270 nan 0.000 0.451 112 Q N 0.287 120.097 119.800 0.017 0.000 2.134 112 Q HA -0.053 4.287 4.340 -0.000 0.000 0.195 112 Q C 1.650 177.656 176.000 0.010 0.000 0.958 112 Q CA 0.874 56.686 55.803 0.015 0.000 0.840 112 Q CB -0.077 28.671 28.738 0.015 0.000 0.918 112 Q HN 0.468 nan 8.270 nan 0.000 0.467 113 E N 0.247 120.453 120.200 0.009 0.000 2.448 113 E HA -0.124 4.226 4.350 -0.000 0.000 0.203 113 E C 1.392 177.994 176.600 0.003 0.000 1.046 113 E CA 0.947 57.351 56.400 0.006 0.000 0.871 113 E CB -0.045 29.659 29.700 0.006 0.000 0.790 113 E HN 0.437 nan 8.360 nan 0.000 0.545 114 G N 0.097 108.899 108.800 0.003 0.000 2.641 114 G HA2 0.207 4.167 3.960 -0.000 0.000 0.211 114 G HA3 0.207 4.167 3.960 -0.000 0.000 0.211 114 G C 0.735 175.633 174.900 -0.003 0.000 1.338 114 G CA 0.077 45.176 45.100 -0.001 0.000 0.572 114 G HN 0.235 nan 8.290 nan 0.000 1.023 115 G N 1.403 110.203 108.800 0.001 0.000 4.831 115 G HA2 0.461 4.421 3.960 -0.000 0.000 0.231 115 G HA3 0.461 4.421 3.960 -0.000 0.000 0.231 115 G C 0.142 175.048 174.900 0.009 0.000 1.006 115 G CA -0.206 44.894 45.100 -0.000 0.000 0.792 115 G HN 0.579 nan 8.290 nan 0.000 0.546 116 K N -0.146 120.262 120.400 0.013 0.000 2.386 116 K HA 0.834 5.154 4.320 -0.000 0.000 0.249 116 K C -0.424 176.191 176.600 0.025 0.000 1.055 116 K CA -0.785 55.515 56.287 0.022 0.000 0.930 116 K CB 1.490 34.003 32.500 0.021 0.000 1.230 116 K HN 0.358 nan 8.250 nan 0.000 0.507 117 L N -0.364 120.881 121.223 0.038 0.000 4.338 117 L HA 0.122 4.462 4.340 -0.000 0.000 0.261 117 L C -1.097 175.818 176.870 0.075 0.000 1.038 117 L CA -0.946 53.924 54.840 0.049 0.000 1.142 117 L CB 1.142 43.231 42.059 0.050 0.000 1.928 117 L HN 0.710 nan 8.230 nan 0.000 0.545 118 V N 1.965 121.927 119.914 0.079 0.000 3.438 118 V HA 1.097 5.217 4.120 -0.000 0.000 0.298 118 V C 0.172 176.355 176.094 0.148 0.000 1.148 118 V CA 0.151 62.508 62.300 0.095 0.000 0.994 118 V CB 1.538 33.404 31.823 0.072 0.000 1.236 118 V HN 1.582 nan 8.190 nan 0.000 0.455 119 A N -0.436 122.467 122.820 0.139 0.000 2.580 119 A HA 0.628 4.948 4.320 -0.000 0.000 0.301 119 A C -1.344 176.306 177.584 0.110 0.000 1.054 119 A CA -0.247 51.901 52.037 0.184 0.000 0.751 119 A CB 1.099 20.253 19.000 0.257 0.000 1.275 119 A HN 1.481 nan 8.150 nan 0.000 0.403 120 V N 3.129 123.109 119.914 0.110 0.000 2.304 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.278 120 V C -0.053 176.075 176.094 0.057 0.000 1.018 120 V CA -0.246 62.094 62.300 0.067 0.000 0.814 120 V CB 0.840 32.700 31.823 0.062 0.000 1.021 120 V HN 1.046 nan 8.190 nan 0.000 0.440 121 D N 3.684 124.095 120.400 0.019 0.000 10.832 121 D HA -0.145 4.495 4.640 -0.000 0.000 0.342 121 D C 0.669 176.960 176.300 -0.014 0.000 3.077 121 D CA 1.365 55.364 54.000 -0.002 0.000 2.665 121 D CB 0.373 41.182 40.800 0.015 0.000 1.151 121 D HN 0.879 nan 8.370 nan 0.000 0.920 122 G N 2.843 111.589 108.800 -0.091 0.000 4.464 122 G HA2 0.163 4.123 3.960 -0.000 0.000 0.297 122 G HA3 0.163 4.123 3.960 -0.000 0.000 0.297 122 G C 0.944 175.825 174.900 -0.032 0.000 1.342 122 G CA -0.398 44.586 45.100 -0.194 0.000 1.335 122 G HN 0.495 nan 8.290 nan 0.000 0.609 123 F N 2.441 122.354 119.950 -0.062 0.000 2.257 123 F HA -0.241 4.286 4.527 -0.000 0.000 0.302 123 F C 2.095 177.893 175.800 -0.004 0.000 1.056 123 F CA 1.391 59.377 58.000 -0.023 0.000 1.353 123 F CB 0.099 39.104 39.000 0.009 0.000 1.064 123 F HN 0.526 nan 8.300 nan 0.000 0.520 124 D N -0.130 120.230 120.400 -0.067 0.000 2.265 124 D HA -0.226 4.414 4.640 -0.000 0.000 0.208 124 D C 2.041 178.277 176.300 -0.107 0.000 0.977 124 D CA 1.056 55.010 54.000 -0.078 0.000 0.871 124 D CB -0.287 40.630 40.800 0.195 0.000 0.925 124 D HN 0.257 nan 8.370 nan 0.000 0.485 125 I N 1.527 122.022 120.570 -0.126 0.000 3.158 125 I HA 0.135 4.305 4.170 -0.000 0.000 0.224 125 I C 1.142 177.221 176.117 -0.063 0.000 1.041 125 I CA 0.740 61.996 61.300 -0.073 0.000 1.433 125 I CB -1.639 36.308 38.000 -0.088 0.000 1.288 125 I HN 0.191 nan 8.210 nan 0.000 0.424 126 A N 1.928 124.727 122.820 -0.034 0.000 2.341 126 A HA 0.023 4.343 4.320 -0.000 0.000 0.636 126 A C 0.136 177.718 177.584 -0.003 0.000 0.342 126 A CA 0.143 52.176 52.037 -0.007 0.000 0.246 126 A CB -1.631 17.344 19.000 -0.042 0.000 3.675 126 A HN 0.699 nan 8.150 nan 0.000 0.511 127 D N -1.117 119.285 120.400 0.003 0.000 3.717 127 D HA -0.076 4.564 4.640 -0.000 0.000 0.256 127 D C 1.174 177.466 176.300 -0.015 0.000 1.849 127 D CA 1.205 55.203 54.000 -0.003 0.000 1.170 127 D CB -1.253 39.547 40.800 0.001 0.000 0.828 127 D HN 1.890 nan 8.370 nan 0.000 1.027 128 A N 0.307 123.119 122.820 -0.013 0.000 2.109 128 A HA 0.103 4.423 4.320 -0.000 0.000 0.220 128 A C 1.459 179.043 177.584 -0.001 0.000 1.613 128 A CA 2.639 54.665 52.037 -0.018 0.000 0.620 128 A CB -0.302 18.687 19.000 -0.017 0.000 1.212 128 A HN 0.612 nan 8.150 nan 0.000 0.508 129 K N -2.269 118.134 120.400 0.004 0.000 10.523 129 K HA -0.339 3.981 4.320 -0.000 0.000 0.521 129 K C 1.179 177.800 176.600 0.035 0.000 0.393 129 K CA 2.717 59.014 56.287 0.015 0.000 1.930 129 K CB -2.132 30.379 32.500 0.018 0.000 0.780 129 K HN 0.861 nan 8.250 nan 0.000 1.177 130 T N -0.715 113.882 114.554 0.071 0.000 12.380 130 T HA -0.333 4.017 4.350 -0.000 0.000 0.415 130 T C 1.245 176.029 174.700 0.140 0.000 1.471 130 T CA 3.222 65.415 62.100 0.155 0.000 2.420 130 T CB -1.058 67.870 68.868 0.100 0.000 2.818 130 T HN 0.555 nan 8.240 nan 0.000 0.798 131 K N 1.283 121.719 120.400 0.058 0.000 2.189 131 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 131 K C 1.838 178.458 176.600 0.033 0.000 1.046 131 K CA 2.459 58.760 56.287 0.024 0.000 0.928 131 K CB -0.235 32.271 32.500 0.010 0.000 0.720 131 K HN 0.531 nan 8.250 nan 0.000 0.458 132 N N -0.451 118.284 118.700 0.060 0.000 2.290 132 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 132 N C 1.482 177.061 175.510 0.114 0.000 1.016 132 N CA 0.745 53.832 53.050 0.063 0.000 0.871 132 N CB -0.210 38.303 38.487 0.044 0.000 0.987 132 N HN 0.259 nan 8.380 nan 0.000 0.431 133 F N 1.226 121.186 119.950 0.018 0.000 2.250 133 F HA -0.016 4.511 4.527 -0.000 0.000 0.301 133 F C 1.492 177.395 175.800 0.172 0.000 1.077 133 F CA 1.079 59.097 58.000 0.030 0.000 1.348 133 F CB -0.323 38.660 39.000 -0.028 0.000 1.040 133 F HN 0.072 nan 8.300 nan 0.000 0.509 134 I N -0.756 119.677 120.570 -0.228 0.000 2.286 134 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 134 I C 2.753 178.805 176.117 -0.109 0.000 1.104 134 I CA 1.255 62.389 61.300 -0.277 0.000 1.397 134 I CB -0.995 36.934 38.000 -0.118 0.000 1.072 134 I HN 0.228 nan 8.210 nan 0.000 0.417 135 S N 1.534 117.225 115.700 -0.016 0.000 2.359 135 S HA -0.264 4.206 4.470 -0.000 0.000 0.222 135 S C 1.991 176.620 174.600 0.048 0.000 1.038 135 S CA 2.037 60.248 58.200 0.018 0.000 1.051 135 S CB -0.639 62.584 63.200 0.038 0.000 0.944 135 S HN 0.643 nan 8.310 nan 0.000 0.433 136 W N 2.717 123.956 121.300 -0.102 0.000 2.301 136 W HA -0.274 4.386 4.660 -0.000 0.000 0.325 136 W C 2.226 178.681 176.519 -0.107 0.000 1.250 136 W CA 2.152 59.455 57.345 -0.072 0.000 1.261 136 W CB -1.506 27.951 29.460 -0.005 0.000 1.157 136 W HN 0.450 nan 8.180 nan 0.000 0.473 137 A N 1.615 124.423 122.820 -0.019 0.000 1.894 137 A HA -0.354 3.966 4.320 -0.000 0.000 0.220 137 A C 2.103 179.545 177.584 -0.237 0.000 1.237 137 A CA 3.018 54.938 52.037 -0.194 0.000 0.660 137 A CB -1.354 17.536 19.000 -0.183 0.000 0.835 137 A HN 0.473 nan 8.150 nan 0.000 0.461 138 K N -0.891 119.426 120.400 -0.138 0.000 1.974 138 K HA -0.205 4.115 4.320 -0.000 0.000 0.232 138 K C 1.346 177.845 176.600 -0.168 0.000 1.027 138 K CA 1.735 57.956 56.287 -0.112 0.000 1.049 138 K CB -0.384 32.076 32.500 -0.066 0.000 0.732 138 K HN 0.549 nan 8.250 nan 0.000 0.452 139 Q N 1.231 120.931 119.800 -0.167 0.000 2.285 139 Q HA -0.060 4.280 4.340 -0.000 0.000 0.191 139 Q C 0.064 175.883 176.000 -0.302 0.000 0.860 139 Q CA 0.763 56.457 55.803 -0.182 0.000 1.015 139 Q CB -0.460 28.202 28.738 -0.127 0.000 1.118 139 Q HN 0.347 nan 8.270 nan 0.000 0.455 140 N N -1.214 117.266 118.700 -0.366 0.000 2.082 140 N HA 0.101 4.841 4.740 -0.000 0.000 0.228 140 N C 0.651 175.988 175.510 -0.288 0.000 1.341 140 N CA 0.731 53.497 53.050 -0.473 0.000 0.873 140 N CB 1.644 39.575 38.487 -0.927 0.000 1.137 140 N HN 0.407 nan 8.380 nan 0.000 0.505 141 G N 1.146 109.820 108.800 -0.211 0.000 2.176 141 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.232 141 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.232 141 G C 0.049 174.870 174.900 -0.131 0.000 0.986 141 G CA -0.240 44.773 45.100 -0.145 0.000 0.643 141 G HN 0.219 nan 8.290 nan 0.000 0.522 142 L N 2.099 123.235 121.223 -0.144 0.000 2.480 142 L HA 0.227 4.567 4.340 -0.000 0.000 0.243 142 L C 1.367 178.172 176.870 -0.107 0.000 1.315 142 L CA -0.606 54.171 54.840 -0.105 0.000 1.231 142 L CB -0.204 41.822 42.059 -0.054 0.000 1.444 142 L HN 0.126 nan 8.230 nan 0.000 0.409 143 D N 2.696 123.011 120.400 -0.142 0.000 2.230 143 D HA -0.222 4.418 4.640 -0.000 0.000 0.189 143 D C 1.369 177.562 176.300 -0.179 0.000 1.006 143 D CA 2.016 55.930 54.000 -0.144 0.000 0.853 143 D CB 0.206 40.901 40.800 -0.174 0.000 0.959 143 D HN 0.676 nan 8.370 nan 0.000 0.449 144 G N -1.212 107.269 108.800 -0.533 0.000 2.321 144 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.177 144 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.177 144 G C 0.285 174.292 174.900 -1.488 0.000 1.072 144 G CA 0.259 44.466 45.100 -1.487 0.000 0.768 144 G HN 0.250 nan 8.290 nan 0.000 0.481 145 T N -0.506 113.531 114.554 -0.863 0.000 3.192 145 T HA 0.306 4.656 4.350 -0.000 0.000 0.295 145 T C -0.136 174.344 174.700 -0.367 0.000 0.947 145 T CA -0.066 61.712 62.100 -0.538 0.000 0.916 145 T CB 1.071 69.754 68.868 -0.310 0.000 1.169 145 T HN 0.244 nan 8.240 nan 0.000 0.540 146 E N 1.723 121.700 120.200 -0.372 0.000 2.256 146 E HA 0.371 4.721 4.350 -0.000 0.000 0.268 146 E C -0.765 175.793 176.600 -0.069 0.000 0.877 146 E CA -0.618 55.679 56.400 -0.171 0.000 0.757 146 E CB 1.893 31.523 29.700 -0.115 0.000 1.183 146 E HN 0.135 nan 8.360 nan 0.000 0.418 147 K N 1.654 122.068 120.400 0.023 0.000 2.363 147 K HA 0.240 4.560 4.320 -0.000 0.000 0.289 147 K C -0.334 176.393 176.600 0.212 0.000 1.063 147 K CA -0.101 56.291 56.287 0.174 0.000 0.967 147 K CB 0.447 33.024 32.500 0.128 0.000 0.987 147 K HN 0.165 nan 8.250 nan 0.000 0.473 148 V N 4.680 124.715 119.914 0.203 0.000 2.483 148 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 148 V C -0.526 175.538 176.094 -0.049 0.000 1.035 148 V CA -1.093 61.274 62.300 0.112 0.000 0.896 148 V CB 1.520 33.443 31.823 0.166 0.000 0.986 148 V HN 0.490 nan 8.190 nan 0.000 0.447 149 L N 5.714 126.868 121.223 -0.114 0.000 2.276 149 L HA 0.603 4.943 4.340 -0.000 0.000 0.286 149 L C -0.802 176.025 176.870 -0.072 0.000 1.024 149 L CA -0.278 54.417 54.840 -0.242 0.000 0.826 149 L CB 1.028 42.930 42.059 -0.261 0.000 1.211 149 L HN 0.531 nan 8.230 nan 0.000 0.422 150 L N 6.225 127.412 121.223 -0.059 0.000 2.260 150 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 150 L C -0.458 176.384 176.870 -0.047 0.000 1.057 150 L CA 0.085 54.913 54.840 -0.020 0.000 0.811 150 L CB 1.529 43.561 42.059 -0.044 0.000 1.184 150 L HN 0.393 nan 8.230 nan 0.000 0.429 151 V N 2.804 122.705 119.914 -0.023 0.000 2.581 151 V HA 0.900 5.020 4.120 -0.000 0.000 0.303 151 V C 0.046 176.126 176.094 -0.022 0.000 1.041 151 V CA -0.464 61.822 62.300 -0.023 0.000 0.907 151 V CB 1.814 33.633 31.823 -0.006 0.000 0.994 151 V HN 0.807 nan 8.190 nan 0.000 0.442 152 T N 2.107 116.642 114.554 -0.031 0.000 3.087 152 T HA 0.129 4.479 4.350 -0.000 0.000 0.356 152 T C -0.865 173.809 174.700 -0.043 0.000 1.822 152 T CA -0.452 61.627 62.100 -0.034 0.000 1.046 152 T CB 1.129 69.967 68.868 -0.049 0.000 1.850 152 T HN 0.746 nan 8.240 nan 0.000 0.520 153 D N 1.591 121.969 120.400 -0.036 0.000 2.006 153 D HA 0.247 4.887 4.640 -0.000 0.000 0.304 153 D C -0.098 176.171 176.300 -0.052 0.000 1.101 153 D CA 1.334 55.312 54.000 -0.037 0.000 0.903 153 D CB -0.057 40.727 40.800 -0.027 0.000 1.058 153 D HN 0.938 nan 8.370 nan 0.000 0.361 154 D N 0.299 120.670 120.400 -0.048 0.000 3.508 154 D HA -0.190 4.450 4.640 -0.000 0.000 0.232 154 D C 0.334 176.593 176.300 -0.068 0.000 1.131 154 D CA 0.313 54.278 54.000 -0.058 0.000 1.040 154 D CB -1.024 39.734 40.800 -0.070 0.000 0.879 154 D HN 0.330 nan 8.370 nan 0.000 0.407 155 E N 1.331 121.498 120.200 -0.055 0.000 2.068 155 E HA -0.251 4.098 4.350 -0.000 0.000 0.207 155 E C 1.664 178.221 176.600 -0.071 0.000 1.032 155 E CA 2.126 58.492 56.400 -0.057 0.000 0.839 155 E CB -0.014 29.660 29.700 -0.042 0.000 0.758 155 E HN 0.515 nan 8.360 nan 0.000 0.457 156 N N -0.466 118.195 118.700 -0.065 0.000 2.453 156 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 156 N C 1.770 177.216 175.510 -0.107 0.000 1.041 156 N CA 1.536 54.544 53.050 -0.071 0.000 0.900 156 N CB -0.404 38.053 38.487 -0.049 0.000 0.961 156 N HN 0.434 nan 8.380 nan 0.000 0.443 157 T N -0.330 114.146 114.554 -0.131 0.000 2.668 157 T HA -0.017 4.333 4.350 -0.000 0.000 0.258 157 T C 1.921 176.457 174.700 -0.273 0.000 1.051 157 T CA 0.486 62.466 62.100 -0.201 0.000 1.155 157 T CB -0.271 68.478 68.868 -0.198 0.000 0.864 157 T HN 0.092 nan 8.240 nan 0.000 0.413 158 R N 1.188 121.552 120.500 -0.227 0.000 2.113 158 R HA -0.107 4.233 4.340 -0.000 0.000 0.244 158 R C 2.798 178.962 176.300 -0.226 0.000 1.142 158 R CA 1.656 57.614 56.100 -0.237 0.000 0.953 158 R CB -0.630 29.579 30.300 -0.151 0.000 0.860 158 R HN 0.426 nan 8.270 nan 0.000 0.438 159 R N 1.213 121.617 120.500 -0.160 0.000 2.316 159 R HA -0.151 4.189 4.340 -0.000 0.000 0.257 159 R C -0.025 176.194 176.300 -0.135 0.000 1.198 159 R CA 1.335 57.363 56.100 -0.120 0.000 1.026 159 R CB -0.109 30.138 30.300 -0.088 0.000 0.872 159 R HN 0.193 nan 8.270 nan 0.000 0.482 160 A N 0.220 122.905 122.820 -0.225 0.000 2.736 160 A HA 0.597 4.917 4.320 -0.000 0.000 0.335 160 A C -0.612 176.754 177.584 -0.363 0.000 1.446 160 A CA 0.214 52.117 52.037 -0.223 0.000 1.028 160 A CB 0.658 19.523 19.000 -0.225 0.000 1.154 160 A HN 0.311 nan 8.150 nan 0.000 0.507 161 A N 2.525 125.262 122.820 -0.138 0.000 2.001 161 A HA 0.385 4.705 4.320 -0.000 0.000 0.259 161 A C -0.070 177.499 177.584 -0.024 0.000 1.410 161 A CA -0.291 51.708 52.037 -0.063 0.000 1.208 161 A CB -0.209 18.695 19.000 -0.160 0.000 1.163 161 A HN 0.751 nan 8.150 nan 0.000 0.651 162 R N 1.782 122.275 120.500 -0.012 0.000 2.629 162 R HA 0.120 4.460 4.340 -0.000 0.000 0.386 162 R C -0.522 175.747 176.300 -0.053 0.000 1.071 162 R CA 0.124 56.208 56.100 -0.027 0.000 1.104 162 R CB 0.068 30.349 30.300 -0.032 0.000 1.370 162 R HN 0.738 nan 8.270 nan 0.000 0.574 163 N N 0.346 119.009 118.700 -0.061 0.000 2.372 163 N HA 0.085 4.825 4.740 -0.000 0.000 0.291 163 N C 0.780 176.233 175.510 -0.094 0.000 1.024 163 N CA -0.406 52.534 53.050 -0.182 0.000 0.873 163 N CB 1.970 40.224 38.487 -0.390 0.000 1.206 163 N HN -0.076 nan 8.380 nan 0.000 0.486 164 V N 0.978 120.830 119.914 -0.105 0.000 4.215 164 V HA -0.158 3.962 4.120 -0.000 0.000 0.286 164 V C 1.978 178.274 176.094 0.336 0.000 0.937 164 V CA 0.939 63.291 62.300 0.086 0.000 0.972 164 V CB -1.379 30.498 31.823 0.091 0.000 1.179 164 V HN 0.898 nan 8.190 nan 0.000 0.443 165 S N -0.619 115.330 115.700 0.416 0.000 2.559 165 S HA -0.287 4.183 4.470 -0.000 0.000 0.296 165 S C 1.379 176.263 174.600 0.474 0.000 1.206 165 S CA 2.708 61.152 58.200 0.407 0.000 1.088 165 S CB -0.682 62.718 63.200 0.333 0.000 0.943 165 S HN 0.702 nan 8.310 nan 0.000 0.467 166 W N 1.032 122.382 121.300 0.084 0.000 1.854 166 W HA 0.007 4.667 4.660 0.000 0.000 0.292 166 W C 1.477 178.076 176.519 0.134 0.000 0.987 166 W CA 1.007 58.408 57.345 0.095 0.000 1.018 166 W CB -1.214 28.301 29.460 0.092 0.000 1.128 166 W HN 0.292 nan 8.180 nan 0.000 0.492 167 V N -1.138 119.055 119.914 0.466 0.000 2.966 167 V HA 0.661 4.781 4.120 -0.000 0.000 0.317 167 V C -0.467 175.724 176.094 0.162 0.000 1.070 167 V CA -0.835 61.627 62.300 0.270 0.000 1.008 167 V CB 1.475 33.487 31.823 0.315 0.000 1.070 167 V HN 0.154 nan 8.190 nan 0.000 0.457 168 S N 1.410 117.106 115.700 -0.007 0.000 2.614 168 S HA 0.662 5.132 4.470 -0.000 0.000 0.288 168 S C -0.658 173.880 174.600 -0.104 0.000 1.137 168 S CA -0.467 57.708 58.200 -0.042 0.000 0.992 168 S CB 1.442 64.590 63.200 -0.086 0.000 1.026 168 S HN 0.892 nan 8.310 nan 0.000 0.486 169 V N 4.508 124.384 119.914 -0.063 0.000 3.185 169 V HA 0.577 4.697 4.120 -0.000 0.000 0.305 169 V C -0.516 175.537 176.094 -0.068 0.000 1.090 169 V CA -0.299 61.953 62.300 -0.081 0.000 1.107 169 V CB 1.281 33.053 31.823 -0.086 0.000 1.061 169 V HN 0.776 nan 8.190 nan 0.000 0.480 170 L N 4.155 125.339 121.223 -0.065 0.000 2.949 170 L HA 0.438 4.778 4.340 -0.000 0.000 0.258 170 L C -2.643 174.206 176.870 -0.037 0.000 0.941 170 L CA -0.852 53.962 54.840 -0.043 0.000 1.053 170 L CB 1.920 43.957 42.059 -0.038 0.000 1.550 170 L HN 0.396 nan 8.230 nan 0.000 0.493 171 P HA 0.049 nan 4.420 nan 0.000 0.272 171 P C 0.263 177.554 177.300 -0.016 0.000 1.243 171 P CA -0.197 62.888 63.100 -0.025 0.000 0.803 171 P CB 0.396 32.084 31.700 -0.020 0.000 0.974 172 V N -0.012 119.893 119.914 -0.015 0.000 5.199 172 V HA -0.289 3.831 4.120 -0.000 0.000 0.173 172 V C 1.358 177.451 176.094 -0.001 0.000 0.728 172 V CA 1.641 63.936 62.300 -0.008 0.000 0.629 172 V CB -2.708 29.111 31.823 -0.006 0.000 0.333 172 V HN 0.911 nan 8.190 nan 0.000 0.429 173 A N 0.375 123.194 122.820 -0.001 0.000 2.799 173 A HA -0.231 4.089 4.320 -0.000 0.000 0.274 173 A C 1.546 179.138 177.584 0.014 0.000 1.393 173 A CA 1.095 53.137 52.037 0.007 0.000 0.909 173 A CB -1.632 17.374 19.000 0.010 0.000 1.012 173 A HN 1.871 nan 8.150 nan 0.000 0.653 174 G N -0.040 108.766 108.800 0.011 0.000 3.356 174 G HA2 0.437 4.397 3.960 -0.000 0.000 0.239 174 G HA3 0.437 4.397 3.960 -0.000 0.000 0.239 174 G C 0.794 175.710 174.900 0.027 0.000 1.252 174 G CA 0.788 45.899 45.100 0.018 0.000 1.611 174 G HN 1.933 nan 8.290 nan 0.000 0.580 175 V N -0.868 119.065 119.914 0.032 0.000 4.036 175 V HA 0.441 4.561 4.120 -0.000 0.000 0.279 175 V C 0.130 176.264 176.094 0.067 0.000 0.989 175 V CA -0.037 62.288 62.300 0.043 0.000 1.003 175 V CB 0.664 32.513 31.823 0.043 0.000 1.209 175 V HN 0.682 nan 8.190 nan 0.000 0.447 176 N N -3.423 115.329 118.700 0.087 0.000 4.091 176 N HA 0.143 4.883 4.740 -0.000 0.000 0.196 176 N C -0.408 175.191 175.510 0.148 0.000 1.048 176 N CA -0.001 53.124 53.050 0.125 0.000 1.120 176 N CB 0.741 39.306 38.487 0.130 0.000 1.637 176 N HN 0.444 nan 8.380 nan 0.000 0.727 177 V N 1.696 121.712 119.914 0.170 0.000 2.546 177 V HA -0.231 3.889 4.120 -0.000 0.000 0.254 177 V C 1.731 177.951 176.094 0.210 0.000 1.076 177 V CA 2.060 64.462 62.300 0.170 0.000 1.087 177 V CB -1.326 30.606 31.823 0.182 0.000 0.674 177 V HN 0.713 nan 8.190 nan 0.000 0.470 178 Y N 1.515 121.864 120.300 0.082 0.000 2.337 178 Y HA -0.170 4.380 4.550 -0.000 0.000 0.247 178 Y C 2.487 178.441 175.900 0.091 0.000 1.036 178 Y CA 1.454 59.596 58.100 0.071 0.000 1.041 178 Y CB -1.013 37.473 38.460 0.044 0.000 1.021 178 Y HN 0.216 nan 8.280 nan 0.000 0.473 179 D N 0.654 121.043 120.400 -0.018 0.000 3.000 179 D HA -0.364 4.276 4.640 -0.000 0.000 0.196 179 D C 2.307 178.670 176.300 0.104 0.000 1.110 179 D CA 2.539 56.541 54.000 0.005 0.000 0.873 179 D CB -0.870 39.984 40.800 0.090 0.000 0.948 179 D HN 0.578 nan 8.370 nan 0.000 0.496 180 I N 0.285 120.898 120.570 0.072 0.000 2.069 180 I HA -0.298 3.872 4.170 -0.000 0.000 0.237 180 I C 2.353 178.507 176.117 0.062 0.000 1.053 180 I CA 1.385 62.724 61.300 0.066 0.000 1.311 180 I CB -0.104 37.931 38.000 0.059 0.000 1.030 180 I HN 0.014 nan 8.210 nan 0.000 0.398 181 L N 1.467 122.713 121.223 0.039 0.000 2.275 181 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 181 L C 2.587 179.430 176.870 -0.046 0.000 1.119 181 L CA 1.632 56.482 54.840 0.017 0.000 0.790 181 L CB -1.215 40.873 42.059 0.048 0.000 0.919 181 L HN 0.299 nan 8.230 nan 0.000 0.443 182 R N -1.345 119.079 120.500 -0.127 0.000 2.070 182 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 182 R C 0.224 176.380 176.300 -0.241 0.000 1.137 182 R CA 1.049 56.967 56.100 -0.304 0.000 0.945 182 R CB -0.195 29.793 30.300 -0.520 0.000 0.845 182 R HN 0.404 nan 8.270 nan 0.000 0.430 183 H N 0.214 119.223 119.070 -0.102 0.000 2.508 183 H HA 0.114 4.670 4.556 -0.000 0.000 0.358 183 H C 0.651 175.959 175.328 -0.032 0.000 1.212 183 H CA -0.262 55.756 56.048 -0.050 0.000 1.356 183 H CB 0.934 30.684 29.762 -0.020 0.000 1.525 183 H HN 0.106 nan 8.280 nan 0.000 0.578 184 D N 0.798 121.261 120.400 0.105 0.000 2.106 184 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 184 D C 0.413 176.739 176.300 0.044 0.000 0.988 184 D CA 1.398 55.423 54.000 0.042 0.000 0.845 184 D CB 0.312 41.120 40.800 0.014 0.000 0.990 184 D HN 0.303 nan 8.370 nan 0.000 0.448 185 R N 0.079 120.609 120.500 0.050 0.000 2.674 185 R HA 0.543 4.883 4.340 -0.000 0.000 0.266 185 R C -0.388 175.942 176.300 0.051 0.000 1.016 185 R CA -0.909 55.215 56.100 0.039 0.000 1.062 185 R CB 1.035 31.351 30.300 0.027 0.000 1.142 185 R HN 0.104 nan 8.270 nan 0.000 0.517 186 L N 0.575 121.824 121.223 0.044 0.000 2.372 186 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 186 L C -0.934 175.972 176.870 0.059 0.000 0.988 186 L CA -0.466 54.400 54.840 0.043 0.000 0.833 186 L CB 1.919 44.000 42.059 0.035 0.000 1.236 186 L HN 0.288 nan 8.230 nan 0.000 0.410 187 V N 7.476 127.435 119.914 0.076 0.000 2.162 187 V HA 0.099 4.219 4.120 -0.000 0.000 0.255 187 V C 1.584 177.724 176.094 0.077 0.000 1.304 187 V CA 0.110 62.478 62.300 0.114 0.000 1.198 187 V CB -0.316 31.612 31.823 0.175 0.000 1.333 187 V HN 0.821 nan 8.190 nan 0.000 0.493 188 I N 0.452 121.059 120.570 0.063 0.000 2.335 188 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 188 I C 1.876 178.021 176.117 0.046 0.000 1.129 188 I CA 0.997 62.324 61.300 0.045 0.000 1.402 188 I CB -0.387 37.638 38.000 0.042 0.000 1.069 188 I HN 0.631 nan 8.210 nan 0.000 0.424 189 D N 1.539 121.980 120.400 0.069 0.000 3.899 189 D HA -0.355 4.285 4.640 -0.000 0.000 0.146 189 D C 0.716 177.042 176.300 0.043 0.000 0.820 189 D CA 2.051 56.092 54.000 0.069 0.000 1.056 189 D CB -0.713 40.115 40.800 0.048 0.000 0.474 189 D HN 0.377 nan 8.370 nan 0.000 0.457 190 A N 0.895 123.728 122.820 0.021 0.000 2.494 190 A HA 0.205 4.525 4.320 -0.000 0.000 0.291 190 A C 1.658 179.253 177.584 0.019 0.000 0.951 190 A CA 2.071 54.115 52.037 0.012 0.000 1.099 190 A CB -0.556 18.443 19.000 -0.001 0.000 0.783 190 A HN 0.922 nan 8.150 nan 0.000 0.433 191 A N 3.867 126.699 122.820 0.021 0.000 1.948 191 A HA 0.120 4.440 4.320 -0.000 0.000 0.220 191 A C 2.411 180.005 177.584 0.016 0.000 1.177 191 A CA 2.308 54.358 52.037 0.022 0.000 0.636 191 A CB -1.163 17.850 19.000 0.021 0.000 0.815 191 A HN 2.409 nan 8.150 nan 0.000 0.449 192 A N -0.210 122.617 122.820 0.011 0.000 2.765 192 A HA -0.343 3.977 4.320 -0.000 0.000 0.248 192 A C 2.014 179.604 177.584 0.010 0.000 1.114 192 A CA 2.149 54.191 52.037 0.008 0.000 1.090 192 A CB -1.420 17.582 19.000 0.004 0.000 0.541 192 A HN 1.178 nan 8.150 nan 0.000 0.446 193 L N -0.372 120.857 121.223 0.010 0.000 2.151 193 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 193 L C 1.512 178.390 176.870 0.014 0.000 1.084 193 L CA 2.178 57.025 54.840 0.012 0.000 0.764 193 L CB -0.201 41.867 42.059 0.014 0.000 0.891 193 L HN 0.707 nan 8.230 nan 0.000 0.435 194 E N 1.518 121.728 120.200 0.016 0.000 1.856 194 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 194 E C -0.730 175.880 176.600 0.017 0.000 1.137 194 E CA 0.031 56.442 56.400 0.018 0.000 1.007 194 E CB -0.266 29.448 29.700 0.023 0.000 1.117 194 E HN 0.365 nan 8.360 nan 0.000 0.438 195 I N 0.267 120.846 120.570 0.014 0.000 6.001 195 I HA -0.107 4.063 4.170 -0.000 0.000 0.313 195 I C -1.380 174.743 176.117 0.010 0.000 1.820 195 I CA -0.699 60.608 61.300 0.012 0.000 2.037 195 I CB -1.336 36.672 38.000 0.013 0.000 3.422 195 I HN 0.192 nan 8.210 nan 0.000 0.169 196 V N 2.937 122.856 119.914 0.009 0.000 3.115 196 V HA 0.071 4.191 4.120 -0.000 0.000 0.451 196 V C -0.326 175.772 176.094 0.006 0.000 0.682 196 V CA 0.815 63.119 62.300 0.007 0.000 1.987 196 V CB 0.502 32.329 31.823 0.006 0.000 2.464 196 V HN 1.333 nan 8.190 nan 0.000 0.492 197 E N 3.162 123.365 120.200 0.005 0.000 2.409 197 E HA 0.575 4.925 4.350 -0.000 0.000 0.280 197 E C -0.758 175.843 176.600 0.003 0.000 1.079 197 E CA -0.039 56.364 56.400 0.004 0.000 0.840 197 E CB 2.123 31.826 29.700 0.004 0.000 1.309 197 E HN 0.936 nan 8.360 nan 0.000 0.447 198 E N 0.000 120.201 120.200 0.002 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.400 56.400 0.001 0.000 0.976 198 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440