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 1a4k_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ VTHVPPTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXXS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 L N 3.081 124.295 121.223 -0.014 0.000 2.295 2 L HA 0.511 4.851 4.340 -0.000 0.000 0.288 2 L C -0.978 175.895 176.870 0.005 0.000 1.079 2 L CA -0.647 54.188 54.840 -0.007 0.000 0.830 2 L CB 0.355 42.414 42.059 0.000 0.000 1.200 2 L HN 0.335 nan 8.230 nan 0.000 0.438 3 V N 5.809 125.732 119.914 0.016 0.000 2.472 3 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 3 V C 0.352 176.470 176.094 0.039 0.000 1.037 3 V CA -0.633 61.683 62.300 0.028 0.000 0.908 3 V CB 1.710 33.551 31.823 0.031 0.000 0.985 3 V HN 0.651 nan 8.190 nan 0.000 0.454 4 M N 3.210 122.837 119.600 0.045 0.000 2.268 4 M HA 0.423 4.903 4.480 -0.000 0.000 0.344 4 M C -0.324 176.026 176.300 0.083 0.000 1.106 4 M CA -0.113 55.220 55.300 0.055 0.000 1.010 4 M CB 1.443 34.063 32.600 0.033 0.000 1.649 4 M HN 0.563 nan 8.290 nan 0.000 0.443 5 T N 3.720 118.334 114.554 0.100 0.000 2.912 5 T HA 0.348 4.698 4.350 -0.000 0.000 0.326 5 T C -0.143 174.645 174.700 0.147 0.000 1.080 5 T CA -0.585 61.582 62.100 0.111 0.000 1.000 5 T CB 0.666 69.590 68.868 0.093 0.000 1.008 5 T HN 0.480 nan 8.240 nan 0.000 0.473 6 Q N 2.382 122.285 119.800 0.171 0.000 2.314 6 Q HA 0.231 4.571 4.340 -0.000 0.000 0.257 6 Q C 0.968 177.072 176.000 0.173 0.000 0.975 6 Q CA -0.381 55.553 55.803 0.219 0.000 0.933 6 Q CB 1.031 29.936 28.738 0.277 0.000 1.195 6 Q HN 0.559 nan 8.270 nan 0.000 0.426 7 T N 2.334 116.984 114.554 0.160 0.000 2.569 7 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 7 T C -1.472 173.294 174.700 0.111 0.000 1.074 7 T CA 0.859 63.030 62.100 0.119 0.000 1.176 7 T CB -1.154 67.775 68.868 0.102 0.000 0.863 7 T HN 0.524 nan 8.240 nan 0.000 0.410 8 P HA 0.308 nan 4.420 nan 0.000 0.279 8 P C 0.444 177.820 177.300 0.127 0.000 1.318 8 P CA -0.002 63.160 63.100 0.103 0.000 0.819 8 P CB 0.226 31.978 31.700 0.087 0.000 0.927 9 L N 0.662 121.953 121.223 0.114 0.000 2.156 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 9 L C 0.939 177.886 176.870 0.127 0.000 1.095 9 L CA 1.399 56.313 54.840 0.123 0.000 0.770 9 L CB -0.052 42.065 42.059 0.097 0.000 0.914 9 L HN 0.327 nan 8.230 nan 0.000 0.439 10 S N -0.306 115.460 115.700 0.111 0.000 2.594 10 S HA 0.497 4.967 4.470 -0.000 0.000 0.296 10 S C -0.690 173.975 174.600 0.108 0.000 1.124 10 S CA -0.464 57.804 58.200 0.114 0.000 1.011 10 S CB 1.665 64.921 63.200 0.094 0.000 1.016 10 S HN 0.069 nan 8.310 nan 0.000 0.485 11 L N 6.396 127.692 121.223 0.121 0.000 2.417 11 L HA 0.460 4.800 4.340 -0.000 0.000 0.259 11 L C -2.616 174.316 176.870 0.103 0.000 1.023 11 L CA -2.075 52.823 54.840 0.098 0.000 0.901 11 L CB 1.842 43.950 42.059 0.082 0.000 1.227 11 L HN 0.418 nan 8.230 nan 0.000 0.454 12 P HA 0.280 nan 4.420 nan 0.000 0.279 12 P C -1.144 176.204 177.300 0.080 0.000 1.239 12 P CA -0.179 62.993 63.100 0.121 0.000 0.789 12 P CB 2.008 33.797 31.700 0.147 0.000 0.933 13 V N 2.043 121.996 119.914 0.065 0.000 3.000 13 V HA 0.371 4.491 4.120 -0.000 0.000 0.300 13 V C -0.637 175.461 176.094 0.008 0.000 1.251 13 V CA -0.474 61.842 62.300 0.026 0.000 0.972 13 V CB 2.291 34.114 31.823 0.001 0.000 1.065 13 V HN 0.434 nan 8.190 nan 0.000 0.431 14 S N 5.086 120.782 115.700 -0.006 0.000 2.576 14 S HA 0.545 5.015 4.470 -0.000 0.000 0.276 14 S C -0.047 174.531 174.600 -0.037 0.000 1.339 14 S CA -0.373 57.812 58.200 -0.026 0.000 1.039 14 S CB 0.617 63.804 63.200 -0.022 0.000 0.902 14 S HN 0.679 nan 8.310 nan 0.000 0.516 15 L N 2.660 123.855 121.223 -0.047 0.000 2.540 15 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 15 L C 1.607 178.450 176.870 -0.045 0.000 1.212 15 L CA 0.778 55.590 54.840 -0.046 0.000 0.893 15 L CB -0.166 41.864 42.059 -0.050 0.000 1.138 15 L HN 1.071 nan 8.230 nan 0.000 0.491 16 G N 1.833 110.603 108.800 -0.050 0.000 2.241 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 16 G C 0.205 175.070 174.900 -0.059 0.000 0.998 16 G CA -0.126 44.942 45.100 -0.053 0.000 0.621 16 G HN 0.587 nan 8.290 nan 0.000 0.519 17 D N 0.591 120.957 120.400 -0.056 0.000 2.354 17 D HA 0.465 5.105 4.640 -0.000 0.000 0.247 17 D C 0.551 176.803 176.300 -0.080 0.000 1.138 17 D CA -0.078 53.888 54.000 -0.057 0.000 0.958 17 D CB 0.776 41.551 40.800 -0.041 0.000 1.144 17 D HN 0.396 nan 8.370 nan 0.000 0.458 18 Q N -0.065 119.685 119.800 -0.082 0.000 2.259 18 Q HA 0.558 4.898 4.340 -0.000 0.000 0.246 18 Q C -1.412 174.524 176.000 -0.106 0.000 0.920 18 Q CA -0.707 55.030 55.803 -0.110 0.000 0.895 18 Q CB 1.248 29.925 28.738 -0.101 0.000 1.220 18 Q HN 0.460 nan 8.270 nan 0.000 0.439 19 A N 2.256 124.988 122.820 -0.146 0.000 2.365 19 A HA 0.641 4.961 4.320 -0.000 0.000 0.318 19 A C -1.189 176.294 177.584 -0.169 0.000 1.091 19 A CA -0.504 51.450 52.037 -0.138 0.000 0.763 19 A CB 2.172 21.080 19.000 -0.153 0.000 1.248 19 A HN 0.554 nan 8.150 nan 0.000 0.442 20 S N 1.201 116.823 115.700 -0.129 0.000 2.594 20 S HA 0.702 5.172 4.470 -0.000 0.000 0.296 20 S C -1.014 173.523 174.600 -0.105 0.000 1.124 20 S CA -0.390 57.729 58.200 -0.135 0.000 1.011 20 S CB 0.353 63.500 63.200 -0.088 0.000 1.016 20 S HN 0.522 nan 8.310 nan 0.000 0.485 21 I N 3.327 123.803 120.570 -0.158 0.000 2.433 21 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 21 I C -0.020 176.115 176.117 0.031 0.000 1.001 21 I CA -0.534 60.728 61.300 -0.062 0.000 1.119 21 I CB 2.130 40.063 38.000 -0.112 0.000 1.289 21 I HN 0.571 nan 8.210 nan 0.000 0.438 22 S N 5.694 121.498 115.700 0.173 0.000 2.501 22 S HA 0.590 5.060 4.470 -0.000 0.000 0.301 22 S C -0.949 173.885 174.600 0.389 0.000 1.096 22 S CA -0.497 57.863 58.200 0.266 0.000 1.063 22 S CB 1.675 64.970 63.200 0.158 0.000 1.042 22 S HN 0.780 nan 8.310 nan 0.000 0.494 23 c N 5.450 124.332 118.600 0.471 0.000 2.431 23 c HA 0.737 5.307 4.570 -0.000 0.000 0.321 23 c C -0.594 173.679 174.090 0.305 0.000 1.202 23 c CA -0.563 55.977 56.329 0.351 0.000 1.398 23 c CB 0.528 43.165 42.510 0.212 0.000 2.047 23 c HN 1.071 nan 8.230 nan 0.000 0.465 24 R N 4.199 124.826 120.500 0.212 0.000 2.439 24 R HA 0.590 4.930 4.340 -0.000 0.000 0.310 24 R C -0.318 176.071 176.300 0.149 0.000 0.955 24 R CA 0.075 56.282 56.100 0.179 0.000 0.853 24 R CB 1.789 32.160 30.300 0.118 0.000 1.171 24 R HN 0.936 nan 8.270 nan 0.000 0.449 25 S N 1.547 117.351 115.700 0.173 0.000 2.608 25 S HA 0.142 4.612 4.470 -0.000 0.000 0.291 25 S C 1.009 175.665 174.600 0.094 0.000 1.146 25 S CA -0.602 57.673 58.200 0.125 0.000 1.043 25 S CB 1.843 65.129 63.200 0.142 0.000 1.037 25 S HN 0.666 nan 8.310 nan 0.000 0.520 26 S N 0.831 116.568 115.700 0.062 0.000 2.555 26 S HA 0.067 4.537 4.470 -0.000 0.000 0.230 26 S C 0.568 175.183 174.600 0.025 0.000 0.978 26 S CA 0.159 58.380 58.200 0.036 0.000 0.934 26 S CB -0.432 62.778 63.200 0.018 0.000 0.766 26 S HN 0.787 nan 8.310 nan 0.000 0.533 27 Q N 0.281 120.108 119.800 0.045 0.000 3.249 27 Q HA 0.326 4.666 4.340 -0.000 0.000 0.356 27 Q C -0.260 175.820 176.000 0.134 0.000 0.851 27 Q CA -0.448 55.373 55.803 0.029 0.000 0.846 27 Q CB 0.326 29.006 28.738 -0.098 0.000 1.530 27 Q HN 0.316 nan 8.270 nan 0.000 0.443 28 N N -0.558 118.366 118.700 0.373 0.000 2.550 28 N HA -0.309 4.431 4.740 -0.000 0.000 0.243 28 N C 0.594 176.181 175.510 0.128 0.000 1.238 28 N CA 2.084 55.277 53.050 0.238 0.000 0.756 28 N CB -1.726 36.902 38.487 0.234 0.000 1.165 28 N HN 0.951 nan 8.380 nan 0.000 0.570 29 G N -2.789 106.077 108.800 0.111 0.000 2.225 29 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 29 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 29 G C -0.074 174.818 174.900 -0.012 0.000 0.988 29 G CA 0.300 45.426 45.100 0.045 0.000 0.625 29 G HN 0.720 nan 8.290 nan 0.000 0.527 30 N N 0.636 119.300 118.700 -0.060 0.000 2.515 30 N HA 0.571 5.311 4.740 -0.000 0.000 0.279 30 N C -0.515 174.769 175.510 -0.376 0.000 1.164 30 N CA 0.379 53.242 53.050 -0.311 0.000 0.982 30 N CB 1.265 39.397 38.487 -0.593 0.000 1.170 30 N HN 0.097 nan 8.380 nan 0.000 0.474 31 T N 2.406 116.697 114.554 -0.437 0.000 2.934 31 T HA 0.255 4.605 4.350 -0.000 0.000 0.328 31 T C -0.577 173.865 174.700 -0.429 0.000 1.068 31 T CA -0.350 61.580 62.100 -0.284 0.000 1.018 31 T CB -0.246 68.593 68.868 -0.047 0.000 1.009 31 T HN 0.235 nan 8.240 nan 0.000 0.471 32 Y N 3.588 123.769 120.300 -0.198 0.000 2.667 32 Y HA 0.367 4.917 4.550 -0.000 0.000 0.340 32 Y C 0.313 175.776 175.900 -0.729 0.000 1.303 32 Y CA -0.928 56.950 58.100 -0.369 0.000 1.769 32 Y CB 0.164 38.482 38.460 -0.236 0.000 1.804 32 Y HN 0.321 nan 8.280 nan 0.000 0.451 33 L N 4.600 125.414 121.223 -0.682 0.000 2.316 33 L HA 0.458 4.797 4.340 -0.000 0.000 0.280 33 L C -0.941 175.505 176.870 -0.707 0.000 1.006 33 L CA -0.324 54.024 54.840 -0.819 0.000 0.836 33 L CB 0.270 41.657 42.059 -1.120 0.000 1.221 33 L HN 0.594 nan 8.230 nan 0.000 0.418 34 H N 3.156 122.028 119.070 -0.331 0.000 2.616 34 H HA 0.451 5.007 4.556 -0.000 0.000 0.353 34 H C -1.431 173.606 175.328 -0.485 0.000 1.170 34 H CA -0.419 55.451 56.048 -0.297 0.000 1.212 34 H CB 1.505 31.154 29.762 -0.189 0.000 1.653 34 H HN 0.539 nan 8.280 nan 0.000 0.537 35 W N 1.297 122.478 121.300 -0.198 0.000 2.656 35 W HA 0.415 5.075 4.660 -0.000 0.000 0.327 35 W C -1.304 174.903 176.519 -0.520 0.000 1.041 35 W CA -0.564 56.662 57.345 -0.198 0.000 1.229 35 W CB 1.059 30.477 29.460 -0.069 0.000 1.397 35 W HN 0.459 nan 8.180 nan 0.000 0.479 36 Y N 2.869 123.059 120.300 -0.183 0.000 2.524 36 Y HA 0.650 5.200 4.550 -0.000 0.000 0.344 36 Y C -0.505 175.110 175.900 -0.475 0.000 1.012 36 Y CA -1.395 56.408 58.100 -0.495 0.000 1.068 36 Y CB 1.816 39.647 38.460 -1.049 0.000 1.249 36 Y HN 0.198 nan 8.280 nan 0.000 0.468 37 L N 2.753 123.870 121.223 -0.177 0.000 2.362 37 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 37 L C -0.983 175.812 176.870 -0.124 0.000 0.998 37 L CA -0.566 54.106 54.840 -0.281 0.000 0.820 37 L CB 1.913 43.786 42.059 -0.310 0.000 1.270 37 L HN 0.738 nan 8.230 nan 0.000 0.415 38 Q N 4.171 123.926 119.800 -0.074 0.000 2.454 38 Q HA 0.405 4.745 4.340 -0.000 0.000 0.255 38 Q C -0.984 174.997 176.000 -0.033 0.000 1.034 38 Q CA -0.547 55.277 55.803 0.035 0.000 0.736 38 Q CB 0.862 29.706 28.738 0.176 0.000 1.210 38 Q HN 0.682 nan 8.270 nan 0.000 0.500 39 K N 3.372 123.749 120.400 -0.039 0.000 2.219 39 K HA 0.252 4.572 4.320 -0.000 0.000 0.258 39 K C -2.348 174.248 176.600 -0.006 0.000 1.008 39 K CA -1.636 54.634 56.287 -0.028 0.000 0.928 39 K CB 0.304 32.795 32.500 -0.015 0.000 0.983 39 K HN 0.445 nan 8.250 nan 0.000 0.484 40 P HA -0.047 nan 4.420 nan 0.000 0.262 40 P C -0.123 177.179 177.300 0.003 0.000 1.182 40 P CA 0.703 63.807 63.100 0.008 0.000 0.761 40 P CB 0.375 32.083 31.700 0.014 0.000 0.795 41 G N 1.909 110.709 108.800 0.001 0.000 2.338 41 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.296 41 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.296 41 G C -0.259 174.639 174.900 -0.003 0.000 1.040 41 G CA -0.080 45.018 45.100 -0.003 0.000 1.004 41 G HN 0.608 nan 8.290 nan 0.000 0.509 42 Q N -1.336 118.462 119.800 -0.004 0.000 2.630 42 Q HA 0.546 4.886 4.340 -0.000 0.000 0.295 42 Q C -0.629 175.370 176.000 -0.001 0.000 0.944 42 Q CA -0.791 55.011 55.803 -0.001 0.000 0.766 42 Q CB 1.569 30.308 28.738 0.003 0.000 1.471 42 Q HN 0.219 nan 8.270 nan 0.000 0.416 43 S N 1.376 117.077 115.700 0.003 0.000 2.646 43 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 43 S C -2.390 172.229 174.600 0.032 0.000 1.222 43 S CA -1.041 57.161 58.200 0.004 0.000 1.014 43 S CB 0.747 63.945 63.200 -0.003 0.000 0.991 43 S HN 0.266 nan 8.310 nan 0.000 0.533 44 P HA 0.286 nan 4.420 nan 0.000 0.272 44 P C -1.351 176.011 177.300 0.104 0.000 1.223 44 P CA -0.389 62.786 63.100 0.124 0.000 0.784 44 P CB 0.333 32.193 31.700 0.266 0.000 0.923 45 K N 1.634 122.097 120.400 0.105 0.000 2.378 45 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 45 K C -0.877 175.770 176.600 0.080 0.000 0.931 45 K CA -0.934 55.408 56.287 0.091 0.000 0.794 45 K CB 1.180 33.704 32.500 0.040 0.000 1.181 45 K HN 0.197 nan 8.250 nan 0.000 0.425 46 L N 3.514 124.726 121.223 -0.018 0.000 2.416 46 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 46 L C -0.306 176.403 176.870 -0.269 0.000 1.161 46 L CA 0.482 55.062 54.840 -0.433 0.000 0.845 46 L CB 0.078 41.669 42.059 -0.779 0.000 1.119 46 L HN 0.842 nan 8.230 nan 0.000 0.464 47 L N 4.500 125.550 121.223 -0.289 0.000 2.590 47 L HA 0.330 4.670 4.340 -0.000 0.000 0.181 47 L C -0.018 176.856 176.870 0.007 0.000 1.134 47 L CA -0.132 54.626 54.840 -0.137 0.000 0.850 47 L CB 0.074 41.998 42.059 -0.225 0.000 1.172 47 L HN 0.431 nan 8.230 nan 0.000 0.498 48 I N 0.172 120.760 120.570 0.030 0.000 2.509 48 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 48 I C -0.990 175.216 176.117 0.148 0.000 1.020 48 I CA -0.591 60.774 61.300 0.108 0.000 1.088 48 I CB 1.590 39.715 38.000 0.208 0.000 1.267 48 I HN 0.072 nan 8.210 nan 0.000 0.430 49 Y N 3.509 123.875 120.300 0.110 0.000 2.562 49 Y HA 0.541 5.091 4.550 -0.000 0.000 0.343 49 Y C 0.250 176.303 175.900 0.254 0.000 1.025 49 Y CA -1.553 56.679 58.100 0.219 0.000 1.082 49 Y CB 1.038 39.488 38.460 -0.017 0.000 1.264 49 Y HN 0.506 nan 8.280 nan 0.000 0.478 50 K N 2.706 123.414 120.400 0.513 0.000 3.730 50 K HA -0.236 4.084 4.320 -0.000 0.000 0.276 50 K C 0.417 177.021 176.600 0.006 0.000 0.904 50 K CA 0.899 57.264 56.287 0.131 0.000 0.741 50 K CB -1.648 30.961 32.500 0.180 0.000 1.542 50 K HN 0.966 nan 8.250 nan 0.000 0.446 51 V N -2.532 117.381 119.914 -0.001 0.000 0.550 51 V HA -0.466 3.654 4.120 -0.000 0.000 0.092 51 V C 1.410 177.595 176.094 0.152 0.000 2.065 51 V CA 2.723 65.086 62.300 0.106 0.000 3.496 51 V CB -1.399 30.511 31.823 0.145 0.000 0.788 51 V HN 0.855 nan 8.190 nan 0.000 0.820 52 S N -0.917 114.804 115.700 0.035 0.000 2.666 52 S HA 0.266 4.736 4.470 -0.000 0.000 0.239 52 S C 0.163 174.697 174.600 -0.109 0.000 1.031 52 S CA 0.029 58.229 58.200 0.001 0.000 1.015 52 S CB 0.044 63.249 63.200 0.009 0.000 0.981 52 S HN 0.723 nan 8.310 nan 0.000 0.547 53 N N 3.074 121.592 118.700 -0.302 0.000 2.406 53 N HA 0.210 4.950 4.740 -0.000 0.000 0.251 53 N C -0.572 174.680 175.510 -0.429 0.000 1.069 53 N CA -0.166 52.554 53.050 -0.549 0.000 0.947 53 N CB 0.827 38.559 38.487 -1.259 0.000 1.111 53 N HN 0.313 nan 8.380 nan 0.000 0.497 54 R N 1.521 121.941 120.500 -0.133 0.000 2.489 54 R HA 0.091 4.430 4.340 -0.000 0.000 0.287 54 R C 0.126 176.542 176.300 0.193 0.000 1.053 54 R CA -0.046 56.077 56.100 0.038 0.000 1.036 54 R CB 0.409 30.741 30.300 0.054 0.000 0.966 54 R HN 0.411 nan 8.270 nan 0.000 0.432 55 F N 1.373 121.386 119.950 0.106 0.000 2.378 55 F HA 0.059 4.585 4.527 -0.000 0.000 0.319 55 F C 0.602 176.451 175.800 0.083 0.000 1.155 55 F CA -0.547 57.559 58.000 0.177 0.000 1.157 55 F CB 0.892 39.954 39.000 0.104 0.000 1.252 55 F HN 0.520 nan 8.300 nan 0.000 0.550 56 S N 1.982 117.261 115.700 -0.702 0.000 2.525 56 S HA 0.403 4.872 4.470 -0.000 0.000 0.285 56 S C 0.799 175.245 174.600 -0.256 0.000 1.283 56 S CA 0.052 57.969 58.200 -0.472 0.000 1.072 56 S CB 0.147 62.983 63.200 -0.606 0.000 0.867 56 S HN 1.841 nan 8.310 nan 0.000 0.492 57 G N 1.690 110.427 108.800 -0.104 0.000 2.175 57 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 57 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 57 G C -0.014 174.896 174.900 0.016 0.000 0.982 57 G CA -0.130 44.951 45.100 -0.032 0.000 0.641 57 G HN 1.291 nan 8.290 nan 0.000 0.527 58 V N 3.651 123.583 119.914 0.031 0.000 2.385 58 V HA 0.426 4.546 4.120 -0.000 0.000 0.269 58 V C -0.942 175.220 176.094 0.114 0.000 1.043 58 V CA -1.422 60.907 62.300 0.049 0.000 0.906 58 V CB 1.074 32.919 31.823 0.037 0.000 0.995 58 V HN 0.252 nan 8.190 nan 0.000 0.467 59 P HA 0.012 nan 4.420 nan 0.000 0.269 59 P C 0.202 177.629 177.300 0.213 0.000 1.205 59 P CA 0.039 63.261 63.100 0.203 0.000 0.780 59 P CB 0.793 32.649 31.700 0.260 0.000 0.858 60 D N 1.218 121.683 120.400 0.108 0.000 2.363 60 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 60 D C 1.500 177.813 176.300 0.022 0.000 0.994 60 D CA 0.505 54.545 54.000 0.066 0.000 0.890 60 D CB 0.094 40.910 40.800 0.027 0.000 0.906 60 D HN 0.448 nan 8.370 nan 0.000 0.530 61 R N 0.197 120.686 120.500 -0.019 0.000 2.189 61 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 61 R C 0.398 176.512 176.300 -0.311 0.000 1.092 61 R CA 0.409 56.393 56.100 -0.194 0.000 0.989 61 R CB -0.097 30.021 30.300 -0.303 0.000 0.876 61 R HN 0.079 nan 8.270 nan 0.000 0.457 62 F N 1.098 121.014 119.950 -0.056 0.000 2.404 62 F HA 0.183 4.710 4.527 -0.000 0.000 0.345 62 F C 0.639 176.386 175.800 -0.089 0.000 1.110 62 F CA -0.254 57.694 58.000 -0.086 0.000 1.130 62 F CB 1.454 40.424 39.000 -0.049 0.000 1.129 62 F HN -0.101 nan 8.300 nan 0.000 0.500 63 S N 1.241 116.957 115.700 0.027 0.000 2.550 63 S HA 0.906 5.376 4.470 -0.000 0.000 0.270 63 S C -0.795 173.760 174.600 -0.075 0.000 1.145 63 S CA -0.835 57.356 58.200 -0.015 0.000 0.852 63 S CB 1.647 64.824 63.200 -0.039 0.000 1.119 63 S HN 0.952 nan 8.310 nan 0.000 0.465 64 G N 0.273 109.058 108.800 -0.026 0.000 2.574 64 G HA2 0.797 4.757 3.960 -0.000 0.000 0.299 64 G HA3 0.797 4.757 3.960 -0.000 0.000 0.299 64 G C -0.770 174.184 174.900 0.090 0.000 1.298 64 G CA -0.386 44.718 45.100 0.007 0.000 0.952 64 G HN 1.621 nan 8.290 nan 0.000 0.477 65 S N -1.191 114.601 115.700 0.154 0.000 2.705 65 S HA 0.975 5.445 4.470 -0.000 0.000 0.280 65 S C -0.050 174.684 174.600 0.224 0.000 1.174 65 S CA -0.095 58.189 58.200 0.140 0.000 0.823 65 S CB 1.677 64.910 63.200 0.054 0.000 1.162 65 S HN 2.644 nan 8.310 nan 0.000 0.487 66 G N -0.211 108.649 108.800 0.101 0.000 2.392 66 G HA2 0.472 4.432 3.960 -0.000 0.000 0.677 66 G HA3 0.472 4.432 3.960 -0.000 0.000 0.677 66 G C -0.686 174.105 174.900 -0.182 0.000 1.334 66 G CA -0.005 45.031 45.100 -0.107 0.000 0.961 66 G HN 2.286 nan 8.290 nan 0.000 0.616 67 S N -1.056 114.289 115.700 -0.592 0.000 2.567 67 S HA 0.930 5.400 4.470 -0.000 0.000 0.270 67 S C 1.166 175.528 174.600 -0.395 0.000 1.152 67 S CA 0.683 58.714 58.200 -0.282 0.000 0.835 67 S CB 1.313 64.455 63.200 -0.096 0.000 1.115 67 S HN 3.019 nan 8.310 nan 0.000 0.459 68 G N 1.813 110.597 108.800 -0.027 0.000 3.099 68 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.331 68 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.331 68 G C 0.887 175.861 174.900 0.124 0.000 1.216 68 G CA 1.916 47.038 45.100 0.036 0.000 0.977 68 G HN 2.306 nan 8.290 nan 0.000 0.600 69 T N -2.503 112.025 114.554 -0.044 0.000 3.043 69 T HA 0.500 4.850 4.350 -0.000 0.000 0.272 69 T C -0.032 174.637 174.700 -0.052 0.000 0.990 69 T CA 1.024 63.185 62.100 0.101 0.000 0.897 69 T CB 0.886 69.802 68.868 0.079 0.000 1.111 69 T HN 0.480 nan 8.240 nan 0.000 0.529 70 D N 0.504 120.597 120.400 -0.511 0.000 2.492 70 D HA 0.631 5.271 4.640 -0.000 0.000 0.248 70 D C -1.363 174.446 176.300 -0.819 0.000 1.101 70 D CA -0.443 53.314 54.000 -0.406 0.000 0.840 70 D CB 1.029 41.701 40.800 -0.213 0.000 1.209 70 D HN 0.170 nan 8.370 nan 0.000 0.524 71 F N 0.682 120.715 119.950 0.138 0.000 2.603 71 F HA 0.654 5.180 4.527 -0.000 0.000 0.317 71 F C 0.191 176.181 175.800 0.316 0.000 1.066 71 F CA -0.717 57.417 58.000 0.224 0.000 0.941 71 F CB 2.480 41.628 39.000 0.246 0.000 1.291 71 F HN -0.015 nan 8.300 nan 0.000 0.472 72 T N 2.449 117.277 114.554 0.458 0.000 2.952 72 T HA 0.589 4.938 4.350 -0.000 0.000 0.305 72 T C -1.773 172.886 174.700 -0.069 0.000 1.064 72 T CA -0.496 61.721 62.100 0.194 0.000 1.008 72 T CB 1.999 70.902 68.868 0.058 0.000 1.078 72 T HN 0.515 nan 8.240 nan 0.000 0.459 73 L N 2.349 123.260 121.223 -0.520 0.000 2.346 73 L HA 0.784 5.124 4.340 -0.000 0.000 0.274 73 L C -1.031 175.558 176.870 -0.469 0.000 1.007 73 L CA -0.280 54.057 54.840 -0.837 0.000 0.818 73 L CB 1.329 42.323 42.059 -1.774 0.000 1.284 73 L HN 0.517 nan 8.230 nan 0.000 0.424 74 K N 5.609 125.805 120.400 -0.340 0.000 2.427 74 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 74 K C -1.494 174.918 176.600 -0.313 0.000 0.931 74 K CA -0.523 55.600 56.287 -0.273 0.000 0.793 74 K CB 2.177 34.564 32.500 -0.187 0.000 1.211 74 K HN 0.561 nan 8.250 nan 0.000 0.426 75 I N 1.980 122.326 120.570 -0.372 0.000 2.359 75 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 75 I C -0.191 175.705 176.117 -0.367 0.000 1.018 75 I CA -0.499 60.479 61.300 -0.537 0.000 1.173 75 I CB 1.796 39.444 38.000 -0.586 0.000 1.326 75 I HN 0.394 nan 8.210 nan 0.000 0.462 76 S N 5.631 121.129 115.700 -0.336 0.000 2.537 76 S HA 0.408 4.878 4.470 -0.000 0.000 0.275 76 S C 0.015 174.490 174.600 -0.207 0.000 1.272 76 S CA -0.470 57.599 58.200 -0.218 0.000 1.050 76 S CB 0.574 63.674 63.200 -0.166 0.000 0.961 76 S HN 0.599 nan 8.310 nan 0.000 0.496 77 R N 0.811 121.223 120.500 -0.148 0.000 2.730 77 R HA -0.125 4.215 4.340 -0.000 0.000 0.290 77 R C -0.737 175.482 176.300 -0.135 0.000 0.964 77 R CA -0.163 55.866 56.100 -0.118 0.000 0.782 77 R CB -1.868 28.374 30.300 -0.097 0.000 2.060 77 R HN 0.360 nan 8.270 nan 0.000 0.503 78 V N 2.224 122.065 119.914 -0.123 0.000 2.740 78 V HA 0.029 4.149 4.120 -0.000 0.000 0.303 78 V C 1.098 177.156 176.094 -0.060 0.000 1.054 78 V CA 0.594 62.830 62.300 -0.107 0.000 1.106 78 V CB 1.305 33.081 31.823 -0.079 0.000 0.957 78 V HN 0.471 nan 8.190 nan 0.000 0.486 79 E N 1.733 121.915 120.200 -0.031 0.000 2.355 79 E HA 0.646 4.996 4.350 -0.000 0.000 0.261 79 E C 0.804 177.415 176.600 0.019 0.000 0.943 79 E CA -0.322 56.074 56.400 -0.006 0.000 0.806 79 E CB 1.739 31.444 29.700 0.008 0.000 1.286 79 E HN 0.603 nan 8.360 nan 0.000 0.424 80 A N 0.588 123.414 122.820 0.010 0.000 1.969 80 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 80 A C 1.627 179.236 177.584 0.042 0.000 1.169 80 A CA 1.461 53.505 52.037 0.012 0.000 0.635 80 A CB -0.426 18.569 19.000 -0.010 0.000 0.810 80 A HN 0.684 nan 8.150 nan 0.000 0.445 81 E N 0.040 120.273 120.200 0.055 0.000 2.333 81 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 81 E C 0.511 177.191 176.600 0.132 0.000 1.007 81 E CA 0.965 57.413 56.400 0.080 0.000 0.845 81 E CB -0.054 29.697 29.700 0.086 0.000 0.766 81 E HN 0.515 nan 8.360 nan 0.000 0.507 82 D N -0.090 120.410 120.400 0.167 0.000 2.349 82 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 82 D C 0.132 176.593 176.300 0.268 0.000 1.029 82 D CA 0.241 54.416 54.000 0.292 0.000 0.879 82 D CB 0.083 41.052 40.800 0.282 0.000 0.906 82 D HN 0.152 nan 8.370 nan 0.000 0.528 83 L N 0.456 121.769 121.223 0.149 0.000 2.490 83 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 83 L C 1.247 178.149 176.870 0.054 0.000 1.201 83 L CA 0.403 55.313 54.840 0.117 0.000 0.869 83 L CB 0.562 42.662 42.059 0.068 0.000 1.123 83 L HN 0.116 nan 8.230 nan 0.000 0.484 84 G N 2.078 110.897 108.800 0.033 0.000 2.356 84 G HA2 0.212 4.171 3.960 -0.000 0.000 0.288 84 G HA3 0.212 4.171 3.960 -0.000 0.000 0.288 84 G C -1.848 172.996 174.900 -0.093 0.000 1.302 84 G CA -0.866 44.194 45.100 -0.066 0.000 0.887 84 G HN 0.322 nan 8.290 nan 0.000 0.521 85 V N 0.631 120.483 119.914 -0.103 0.000 2.398 85 V HA 0.581 4.700 4.120 -0.000 0.000 0.286 85 V C -0.948 175.123 176.094 -0.039 0.000 1.026 85 V CA -0.569 61.749 62.300 0.030 0.000 0.868 85 V CB 1.083 32.986 31.823 0.133 0.000 0.982 85 V HN 0.564 nan 8.190 nan 0.000 0.443 86 Y N 5.723 126.190 120.300 0.278 0.000 2.328 86 Y HA 0.683 5.232 4.550 -0.000 0.000 0.337 86 Y C -0.092 176.071 175.900 0.439 0.000 1.008 86 Y CA -0.734 57.533 58.100 0.278 0.000 1.129 86 Y CB 1.395 39.993 38.460 0.230 0.000 1.185 86 Y HN 0.660 nan 8.280 nan 0.000 0.476 87 F N 1.267 121.502 119.950 0.476 0.000 2.578 87 F HA 0.739 5.266 4.527 -0.000 0.000 0.311 87 F C -0.659 175.369 175.800 0.381 0.000 1.094 87 F CA -1.954 56.284 58.000 0.396 0.000 0.923 87 F CB 0.100 39.245 39.000 0.240 0.000 1.230 87 F HN 0.514 nan 8.300 nan 0.000 0.450 88 c N 0.872 119.614 118.600 0.238 0.000 2.443 88 c HA 0.863 5.433 4.570 -0.000 0.000 0.369 88 c C 0.191 174.328 174.090 0.077 0.000 1.241 88 c CA -0.553 55.578 56.329 -0.329 0.000 2.413 88 c CB 0.824 42.793 42.510 -0.902 0.000 2.451 88 c HN 1.049 nan 8.230 nan 0.000 0.595 89 S N 0.893 116.553 115.700 -0.067 0.000 2.548 89 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 89 S C -1.234 173.216 174.600 -0.249 0.000 1.129 89 S CA -0.256 57.931 58.200 -0.023 0.000 0.931 89 S CB 1.301 64.694 63.200 0.322 0.000 1.068 89 S HN 1.036 nan 8.310 nan 0.000 0.480 90 Q N 3.785 123.406 119.800 -0.298 0.000 2.282 90 Q HA 0.571 4.911 4.340 -0.000 0.000 0.260 90 Q C -1.064 174.794 176.000 -0.237 0.000 0.964 90 Q CA -0.610 55.020 55.803 -0.289 0.000 0.880 90 Q CB 1.630 30.245 28.738 -0.204 0.000 1.286 90 Q HN 0.591 nan 8.270 nan 0.000 0.445 91 V N 3.014 122.814 119.914 -0.190 0.000 3.199 91 V HA 0.089 4.209 4.120 -0.000 0.000 0.331 91 V C 1.135 177.109 176.094 -0.200 0.000 1.446 91 V CA 0.134 62.337 62.300 -0.161 0.000 1.120 91 V CB 0.697 32.472 31.823 -0.081 0.000 1.051 91 V HN 0.770 nan 8.190 nan 0.000 0.495 92 T N -0.360 114.115 114.554 -0.131 0.000 2.851 92 T HA 0.079 4.429 4.350 -0.000 0.000 0.262 92 T C 0.746 175.300 174.700 -0.243 0.000 1.043 92 T CA 1.139 63.175 62.100 -0.108 0.000 1.140 92 T CB -0.032 68.671 68.868 -0.274 0.000 0.872 92 T HN 0.512 nan 8.240 nan 0.000 0.446 93 H N 0.045 119.137 119.070 0.036 0.000 2.567 93 H HA 0.422 4.977 4.556 -0.000 0.000 0.345 93 H C 1.552 176.865 175.328 -0.025 0.000 1.169 93 H CA -0.924 55.130 56.048 0.009 0.000 1.227 93 H CB 0.920 30.679 29.762 -0.006 0.000 1.607 93 H HN -0.151 nan 8.280 nan 0.000 0.534 94 V N 0.749 120.740 119.914 0.128 0.000 2.412 94 V HA -0.296 3.824 4.120 -0.000 0.000 0.222 94 V C -1.429 174.670 176.094 0.007 0.000 0.952 94 V CA 1.911 64.240 62.300 0.047 0.000 1.098 94 V CB -2.390 29.452 31.823 0.032 0.000 0.856 94 V HN 0.755 nan 8.190 nan 0.000 0.519 95 P HA 0.419 nan 4.420 nan 0.000 0.294 95 P C -2.834 174.422 177.300 -0.074 0.000 1.294 95 P CA -2.082 60.999 63.100 -0.032 0.000 0.827 95 P CB 0.952 32.640 31.700 -0.020 0.000 0.992 96 P HA 0.094 nan 4.420 nan 0.000 0.269 96 P C -0.123 176.955 177.300 -0.371 0.000 1.209 96 P CA 0.428 63.382 63.100 -0.244 0.000 0.776 96 P CB 0.269 31.810 31.700 -0.266 0.000 0.876 97 T N -0.732 113.545 114.554 -0.463 0.000 2.901 97 T HA 0.770 5.120 4.350 -0.000 0.000 0.293 97 T C -0.679 173.631 174.700 -0.649 0.000 1.084 97 T CA -0.611 61.227 62.100 -0.436 0.000 1.008 97 T CB 0.935 69.717 68.868 -0.143 0.000 1.170 97 T HN 0.122 nan 8.240 nan 0.000 0.509 98 F N -0.490 119.458 119.950 -0.003 0.000 2.598 98 F HA 0.763 5.290 4.527 -0.000 0.000 0.327 98 F C 1.031 176.849 175.800 0.031 0.000 1.057 98 F CA -0.951 57.068 58.000 0.031 0.000 0.957 98 F CB 1.549 40.525 39.000 -0.041 0.000 1.278 98 F HN 0.998 nan 8.300 nan 0.000 0.484 99 G N -0.434 108.546 108.800 0.300 0.000 2.477 99 G HA2 0.421 4.381 3.960 -0.000 0.000 0.304 99 G HA3 0.421 4.381 3.960 -0.000 0.000 0.304 99 G C 0.864 175.875 174.900 0.185 0.000 1.175 99 G CA -0.314 44.911 45.100 0.209 0.000 0.907 99 G HN 0.925 nan 8.290 nan 0.000 0.509 100 G N -0.978 107.908 108.800 0.143 0.000 2.448 100 G HA2 0.407 4.367 3.960 -0.000 0.000 0.219 100 G HA3 0.407 4.367 3.960 -0.000 0.000 0.219 100 G C 1.019 175.989 174.900 0.116 0.000 1.127 100 G CA 1.141 46.300 45.100 0.098 0.000 0.766 100 G HN 2.030 nan 8.290 nan 0.000 0.552 101 G N -2.825 106.107 108.800 0.219 0.000 2.515 101 G HA2 0.318 4.278 3.960 -0.000 0.000 0.686 101 G HA3 0.318 4.278 3.960 -0.000 0.000 0.686 101 G C -0.783 174.279 174.900 0.269 0.000 1.274 101 G CA -0.318 44.952 45.100 0.283 0.000 0.874 101 G HN 0.680 nan 8.290 nan 0.000 0.631 102 T N 0.965 115.710 114.554 0.318 0.000 2.991 102 T HA 0.518 4.868 4.350 -0.000 0.000 0.303 102 T C -0.283 174.593 174.700 0.293 0.000 1.015 102 T CA -0.667 61.604 62.100 0.285 0.000 1.007 102 T CB 1.767 70.823 68.868 0.313 0.000 1.034 102 T HN 0.670 nan 8.240 nan 0.000 0.446 103 K N 3.637 124.169 120.400 0.220 0.000 2.264 103 K HA 0.439 4.759 4.320 -0.000 0.000 0.277 103 K C -0.569 176.164 176.600 0.223 0.000 1.067 103 K CA -0.745 55.664 56.287 0.203 0.000 0.900 103 K CB 0.639 33.229 32.500 0.150 0.000 1.124 103 K HN 0.445 nan 8.250 nan 0.000 0.469 104 L N 4.637 126.029 121.223 0.281 0.000 2.360 104 L HA 0.159 4.499 4.340 -0.000 0.000 0.276 104 L C -0.394 176.594 176.870 0.196 0.000 1.121 104 L CA 0.398 55.391 54.840 0.255 0.000 0.845 104 L CB 0.629 42.910 42.059 0.370 0.000 1.143 104 L HN 0.663 nan 8.230 nan 0.000 0.452 105 E N 5.675 125.979 120.200 0.173 0.000 2.199 105 E HA 0.419 4.769 4.350 -0.000 0.000 0.269 105 E C -1.270 175.415 176.600 0.141 0.000 0.899 105 E CA -0.855 55.656 56.400 0.185 0.000 0.772 105 E CB 1.354 31.203 29.700 0.247 0.000 1.155 105 E HN 0.472 nan 8.360 nan 0.000 0.408 106 I N 3.670 124.295 120.570 0.091 0.000 2.337 106 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 106 I C 0.471 176.555 176.117 -0.054 0.000 1.046 106 I CA -0.296 61.008 61.300 0.005 0.000 1.324 106 I CB 0.473 38.437 38.000 -0.059 0.000 1.409 106 I HN 0.636 nan 8.210 nan 0.000 0.494 107 K N 7.144 127.528 120.400 -0.027 0.000 2.322 107 K HA 0.349 4.668 4.320 -0.000 0.000 0.283 107 K C -0.077 176.373 176.600 -0.250 0.000 1.042 107 K CA -0.294 55.959 56.287 -0.057 0.000 0.958 107 K CB 0.975 33.502 32.500 0.044 0.000 0.984 107 K HN 0.638 nan 8.250 nan 0.000 0.473 108 R N -0.367 119.823 120.500 -0.516 0.000 2.752 108 R HA 0.233 4.573 4.340 -0.000 0.000 0.271 108 R C -0.898 175.245 176.300 -0.261 0.000 1.026 108 R CA -0.956 54.904 56.100 -0.401 0.000 0.901 108 R CB -0.034 29.982 30.300 -0.472 0.000 1.243 108 R HN 0.509 nan 8.270 nan 0.000 0.463 109 T N -0.821 113.674 114.554 -0.097 0.000 2.937 109 T HA 0.206 4.556 4.350 -0.000 0.000 0.316 109 T C 0.664 175.445 174.700 0.134 0.000 1.079 109 T CA -0.719 61.399 62.100 0.030 0.000 1.131 109 T CB 0.487 69.371 68.868 0.026 0.000 1.000 109 T HN 0.381 nan 8.240 nan 0.000 0.549 110 V N 2.157 122.204 119.914 0.223 0.000 2.814 110 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 110 V C 0.806 177.063 176.094 0.271 0.000 1.089 110 V CA 0.522 63.011 62.300 0.314 0.000 1.212 110 V CB -0.136 31.808 31.823 0.201 0.000 0.912 110 V HN 1.288 nan 8.190 nan 0.000 0.497 111 A N 4.548 127.589 122.820 0.369 0.000 2.446 111 A HA 0.780 5.100 4.320 -0.000 0.000 0.282 111 A C -0.022 177.761 177.584 0.331 0.000 1.102 111 A CA -0.076 52.131 52.037 0.283 0.000 0.737 111 A CB 0.992 20.123 19.000 0.219 0.000 1.212 111 A HN 1.424 nan 8.150 nan 0.000 0.434 112 A N 4.333 127.318 122.820 0.276 0.000 2.483 112 A HA 0.618 4.938 4.320 -0.000 0.000 0.238 112 A C -2.098 175.577 177.584 0.151 0.000 1.070 112 A CA -0.685 51.503 52.037 0.252 0.000 0.770 112 A CB -0.366 18.737 19.000 0.173 0.000 1.008 112 A HN 0.581 nan 8.150 nan 0.000 0.497 113 P HA 0.290 nan 4.420 nan 0.000 0.282 113 P C -0.671 176.680 177.300 0.085 0.000 1.259 113 P CA -0.451 62.710 63.100 0.101 0.000 0.826 113 P CB 1.234 32.865 31.700 -0.114 0.000 1.064 114 S N 0.544 116.349 115.700 0.174 0.000 2.422 114 S HA 0.310 4.779 4.470 -0.000 0.000 0.298 114 S C 0.083 174.780 174.600 0.162 0.000 1.118 114 S CA -0.530 57.748 58.200 0.130 0.000 1.083 114 S CB 0.170 63.550 63.200 0.301 0.000 0.971 114 S HN 0.168 nan 8.310 nan 0.000 0.478 115 V N 5.371 125.231 119.914 -0.091 0.000 2.439 115 V HA 0.550 4.670 4.120 -0.000 0.000 0.282 115 V C -0.736 175.238 176.094 -0.199 0.000 1.039 115 V CA -0.388 61.906 62.300 -0.011 0.000 0.913 115 V CB 0.439 32.224 31.823 -0.064 0.000 0.983 115 V HN 0.689 nan 8.190 nan 0.000 0.460 116 F N 4.298 124.287 119.950 0.065 0.000 2.577 116 F HA 0.691 5.218 4.527 -0.000 0.000 0.318 116 F C -0.168 175.708 175.800 0.126 0.000 1.065 116 F CA -1.045 56.989 58.000 0.057 0.000 0.929 116 F CB 1.831 40.891 39.000 0.101 0.000 1.237 116 F HN 0.257 nan 8.300 nan 0.000 0.468 117 I N 1.919 122.621 120.570 0.220 0.000 2.582 117 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 117 I C -1.813 174.382 176.117 0.131 0.000 1.066 117 I CA -0.674 60.806 61.300 0.300 0.000 1.053 117 I CB 1.499 39.678 38.000 0.298 0.000 1.241 117 I HN 0.386 nan 8.210 nan 0.000 0.421 118 F N 7.659 127.676 119.950 0.111 0.000 2.493 118 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 118 F C -2.280 173.383 175.800 -0.228 0.000 1.126 118 F CA -2.485 55.489 58.000 -0.043 0.000 0.937 118 F CB 1.252 40.241 39.000 -0.018 0.000 1.146 118 F HN 0.213 nan 8.300 nan 0.000 0.442 119 P HA 0.275 nan 4.420 nan 0.000 0.278 119 P C -2.566 174.521 177.300 -0.355 0.000 1.258 119 P CA -1.556 61.070 63.100 -0.790 0.000 0.811 119 P CB 0.003 31.003 31.700 -1.167 0.000 1.063 120 P HA -0.002 nan 4.420 nan 0.000 0.269 120 P C -0.254 176.949 177.300 -0.162 0.000 1.217 120 P CA 0.257 63.184 63.100 -0.289 0.000 0.783 120 P CB 0.128 31.541 31.700 -0.477 0.000 0.898 121 S N 0.355 115.989 115.700 -0.111 0.000 2.652 121 S HA 0.182 4.651 4.470 -0.000 0.000 0.270 121 S C 0.835 175.413 174.600 -0.037 0.000 1.243 121 S CA -0.655 57.511 58.200 -0.057 0.000 0.999 121 S CB 0.687 63.860 63.200 -0.045 0.000 0.973 121 S HN 0.393 nan 8.310 nan 0.000 0.544 122 D N 1.180 121.573 120.400 -0.012 0.000 2.103 122 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 122 D C 2.105 178.404 176.300 -0.002 0.000 0.978 122 D CA 1.259 55.261 54.000 0.005 0.000 0.829 122 D CB -0.228 40.579 40.800 0.011 0.000 0.981 122 D HN 0.810 nan 8.370 nan 0.000 0.464 123 E N 1.184 121.379 120.200 -0.009 0.000 2.097 123 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 123 E C 1.978 178.567 176.600 -0.018 0.000 1.000 123 E CA 0.948 57.341 56.400 -0.011 0.000 0.804 123 E CB -0.589 29.102 29.700 -0.014 0.000 0.740 123 E HN 0.391 nan 8.360 nan 0.000 0.454 124 Q N 0.671 120.452 119.800 -0.031 0.000 2.123 124 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 124 Q C 2.528 178.505 176.000 -0.038 0.000 0.966 124 Q CA 0.608 56.384 55.803 -0.045 0.000 0.845 124 Q CB 0.062 28.757 28.738 -0.072 0.000 0.907 124 Q HN 0.329 nan 8.270 nan 0.000 0.439 125 L N 1.340 122.547 121.223 -0.027 0.000 1.994 125 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 125 L C 2.519 179.400 176.870 0.018 0.000 1.071 125 L CA 1.723 56.566 54.840 0.006 0.000 0.745 125 L CB -0.565 41.522 42.059 0.048 0.000 0.892 125 L HN 0.244 nan 8.230 nan 0.000 0.431 126 K N 0.179 120.588 120.400 0.015 0.000 2.589 126 K HA -0.125 4.195 4.320 -0.000 0.000 0.195 126 K C 1.360 177.964 176.600 0.006 0.000 1.040 126 K CA 1.498 57.794 56.287 0.014 0.000 0.950 126 K CB -0.194 32.312 32.500 0.010 0.000 0.781 126 K HN 0.401 nan 8.250 nan 0.000 0.486 127 S N -1.763 113.937 115.700 0.000 0.000 2.559 127 S HA 0.325 4.795 4.470 -0.000 0.000 0.226 127 S C 1.233 175.831 174.600 -0.003 0.000 1.000 127 S CA 0.070 58.267 58.200 -0.004 0.000 0.948 127 S CB 0.692 63.884 63.200 -0.013 0.000 0.870 127 S HN 0.570 nan 8.310 nan 0.000 0.497 128 G N 0.208 109.010 108.800 0.003 0.000 2.253 128 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.209 128 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.209 128 G C 0.109 175.011 174.900 0.003 0.000 0.997 128 G CA 0.024 45.128 45.100 0.008 0.000 0.640 128 G HN 0.690 nan 8.290 nan 0.000 0.496 129 T N 0.380 114.923 114.554 -0.019 0.000 2.907 129 T HA 0.793 5.143 4.350 -0.000 0.000 0.292 129 T C -0.339 174.302 174.700 -0.099 0.000 1.043 129 T CA 0.328 62.401 62.100 -0.044 0.000 1.003 129 T CB 2.104 70.941 68.868 -0.052 0.000 1.084 129 T HN 1.456 nan 8.240 nan 0.000 0.483 130 A N 1.363 124.084 122.820 -0.165 0.000 2.331 130 A HA 0.761 5.080 4.320 -0.000 0.000 0.320 130 A C -0.324 177.061 177.584 -0.332 0.000 1.138 130 A CA -0.669 51.155 52.037 -0.355 0.000 0.790 130 A CB 1.071 19.637 19.000 -0.723 0.000 1.206 130 A HN 0.629 nan 8.150 nan 0.000 0.470 131 S N 1.157 116.668 115.700 -0.316 0.000 2.640 131 S HA 0.493 4.963 4.470 -0.000 0.000 0.320 131 S C -0.579 173.867 174.600 -0.258 0.000 1.097 131 S CA -0.410 57.640 58.200 -0.251 0.000 1.092 131 S CB 1.196 64.296 63.200 -0.166 0.000 0.988 131 S HN 0.602 nan 8.310 nan 0.000 0.470 132 V N 4.329 124.075 119.914 -0.281 0.000 2.350 132 V HA 0.450 4.570 4.120 -0.000 0.000 0.276 132 V C -0.113 175.993 176.094 0.021 0.000 1.028 132 V CA -0.653 61.554 62.300 -0.155 0.000 0.860 132 V CB 1.337 33.051 31.823 -0.182 0.000 0.990 132 V HN 0.603 nan 8.190 nan 0.000 0.453 133 V N 4.465 124.513 119.914 0.224 0.000 2.435 133 V HA 0.381 4.501 4.120 -0.000 0.000 0.290 133 V C -0.041 176.378 176.094 0.543 0.000 1.030 133 V CA -0.416 62.079 62.300 0.325 0.000 0.881 133 V CB 1.697 33.549 31.823 0.048 0.000 0.983 133 V HN 1.026 nan 8.190 nan 0.000 0.445 134 c N 7.481 126.402 118.600 0.536 0.000 2.345 134 c HA 0.815 5.385 4.570 -0.000 0.000 0.323 134 c C -0.623 173.600 174.090 0.220 0.000 1.276 134 c CA -0.669 55.833 56.329 0.289 0.000 1.543 134 c CB 0.404 42.805 42.510 -0.182 0.000 2.211 134 c HN 0.843 nan 8.230 nan 0.000 0.493 135 L N 6.879 128.267 121.223 0.274 0.000 2.333 135 L HA 0.771 5.111 4.340 -0.000 0.000 0.280 135 L C -1.350 175.674 176.870 0.257 0.000 1.004 135 L CA -0.196 54.786 54.840 0.238 0.000 0.820 135 L CB 1.430 43.628 42.059 0.232 0.000 1.247 135 L HN 0.588 nan 8.230 nan 0.000 0.416 136 L N 5.231 126.567 121.223 0.189 0.000 2.283 136 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 136 L C -0.211 176.875 176.870 0.359 0.000 1.033 136 L CA -0.028 54.910 54.840 0.164 0.000 0.848 136 L CB 0.586 42.569 42.059 -0.128 0.000 1.226 136 L HN 0.614 nan 8.230 nan 0.000 0.429 137 N N 2.185 121.097 118.700 0.352 0.000 2.479 137 N HA 0.252 4.992 4.740 -0.000 0.000 0.285 137 N C -0.414 175.283 175.510 0.312 0.000 1.075 137 N CA -0.306 52.926 53.050 0.302 0.000 0.967 137 N CB 0.481 39.106 38.487 0.229 0.000 1.137 137 N HN 0.446 nan 8.380 nan 0.000 0.472 138 N N 1.070 119.884 118.700 0.190 0.000 2.607 138 N HA -0.233 4.507 4.740 -0.000 0.000 0.285 138 N C -1.377 174.232 175.510 0.165 0.000 1.151 138 N CA 0.855 53.959 53.050 0.091 0.000 0.749 138 N CB -1.330 37.206 38.487 0.081 0.000 0.923 138 N HN 0.435 nan 8.380 nan 0.000 0.552 139 F N -1.149 118.838 119.950 0.063 0.000 2.631 139 F HA 0.881 5.408 4.527 -0.000 0.000 0.328 139 F C -0.551 175.381 175.800 0.219 0.000 1.067 139 F CA -1.493 56.521 58.000 0.023 0.000 0.969 139 F CB 1.424 40.250 39.000 -0.290 0.000 1.332 139 F HN 0.074 nan 8.300 nan 0.000 0.490 140 Y N 1.165 121.675 120.300 0.350 0.000 2.465 140 Y HA 0.482 5.032 4.550 -0.000 0.000 0.323 140 Y C -2.974 173.263 175.900 0.562 0.000 1.191 140 Y CA -1.991 56.346 58.100 0.396 0.000 1.082 140 Y CB 2.203 40.771 38.460 0.180 0.000 1.334 140 Y HN 0.496 nan 8.280 nan 0.000 0.449 141 P HA 0.232 nan 4.420 nan 0.000 0.302 141 P C 0.217 177.501 177.300 -0.027 0.000 1.301 141 P CA 0.075 62.700 63.100 -0.793 0.000 0.745 141 P CB 0.943 32.270 31.700 -0.622 0.000 1.331 142 R N -0.324 120.016 120.500 -0.266 0.000 2.070 142 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 142 R C 0.182 176.533 176.300 0.084 0.000 1.137 142 R CA 1.226 57.114 56.100 -0.353 0.000 0.945 142 R CB -0.821 29.006 30.300 -0.790 0.000 0.845 142 R HN 0.461 nan 8.270 nan 0.000 0.430 143 E N 0.508 120.719 120.200 0.019 0.000 2.752 143 E HA 0.106 4.456 4.350 -0.000 0.000 0.241 143 E C -0.991 175.701 176.600 0.153 0.000 1.016 143 E CA 0.796 57.228 56.400 0.053 0.000 0.952 143 E CB 0.782 30.481 29.700 -0.003 0.000 0.921 143 E HN 0.398 nan 8.360 nan 0.000 0.515 144 A N 3.567 126.431 122.820 0.073 0.000 2.488 144 A HA 0.552 4.872 4.320 -0.000 0.000 0.298 144 A C -0.967 176.582 177.584 -0.059 0.000 1.044 144 A CA -0.935 51.091 52.037 -0.018 0.000 0.693 144 A CB 1.591 20.377 19.000 -0.357 0.000 1.272 144 A HN 0.320 nan 8.150 nan 0.000 0.402 145 K N 1.979 122.338 120.400 -0.067 0.000 2.221 145 K HA 0.696 5.016 4.320 -0.000 0.000 0.258 145 K C -1.731 174.809 176.600 -0.100 0.000 0.944 145 K CA -0.325 55.925 56.287 -0.062 0.000 0.823 145 K CB 1.755 34.230 32.500 -0.043 0.000 1.113 145 K HN 0.499 nan 8.250 nan 0.000 0.431 146 V N 4.533 124.388 119.914 -0.097 0.000 2.483 146 V HA 0.319 4.439 4.120 -0.000 0.000 0.297 146 V C -0.809 175.200 176.094 -0.141 0.000 1.027 146 V CA -0.809 61.390 62.300 -0.168 0.000 0.855 146 V CB 1.704 33.406 31.823 -0.201 0.000 0.995 146 V HN 0.759 nan 8.190 nan 0.000 0.424 147 Q N 3.226 122.925 119.800 -0.169 0.000 2.333 147 Q HA 0.453 4.793 4.340 -0.000 0.000 0.267 147 Q C -1.535 174.406 176.000 -0.099 0.000 1.012 147 Q CA -0.474 55.289 55.803 -0.066 0.000 0.824 147 Q CB 2.719 31.439 28.738 -0.029 0.000 1.290 147 Q HN 0.709 nan 8.270 nan 0.000 0.449 148 W N 2.217 123.532 121.300 0.024 0.000 2.417 148 W HA 0.401 5.061 4.660 -0.000 0.000 0.317 148 W C -0.009 176.515 176.519 0.008 0.000 1.121 148 W CA -0.394 56.974 57.345 0.039 0.000 1.208 148 W CB 1.164 30.664 29.460 0.067 0.000 1.253 148 W HN 0.207 nan 8.180 nan 0.000 0.533 149 K N 2.681 123.238 120.400 0.261 0.000 2.507 149 K HA 0.553 4.873 4.320 -0.000 0.000 0.252 149 K C -1.353 175.255 176.600 0.013 0.000 0.943 149 K CA -0.822 55.518 56.287 0.088 0.000 0.808 149 K CB 2.234 34.745 32.500 0.018 0.000 1.142 149 K HN 0.159 nan 8.250 nan 0.000 0.426 150 V N 2.669 122.513 119.914 -0.117 0.000 2.495 150 V HA 0.138 4.258 4.120 -0.000 0.000 0.298 150 V C 0.307 176.152 176.094 -0.417 0.000 1.031 150 V CA -0.361 61.714 62.300 -0.376 0.000 0.871 150 V CB 1.522 33.086 31.823 -0.431 0.000 0.988 150 V HN 0.905 nan 8.190 nan 0.000 0.432 151 D N 2.838 122.988 120.400 -0.418 0.000 3.059 151 D HA -0.276 4.364 4.640 -0.000 0.000 0.213 151 D C 0.960 177.155 176.300 -0.176 0.000 1.144 151 D CA 1.723 55.567 54.000 -0.259 0.000 0.975 151 D CB -1.060 39.571 40.800 -0.282 0.000 1.125 151 D HN 1.069 nan 8.370 nan 0.000 0.412 152 N N -2.950 115.648 118.700 -0.169 0.000 2.999 152 N HA -0.234 4.506 4.740 -0.000 0.000 0.242 152 N C -0.420 175.038 175.510 -0.087 0.000 1.016 152 N CA 0.634 53.622 53.050 -0.103 0.000 0.894 152 N CB -1.132 37.309 38.487 -0.077 0.000 1.113 152 N HN 0.363 nan 8.380 nan 0.000 0.555 153 A N 1.178 123.927 122.820 -0.118 0.000 2.276 153 A HA 0.560 4.879 4.320 -0.000 0.000 0.316 153 A C 0.179 177.736 177.584 -0.046 0.000 1.229 153 A CA -0.427 51.557 52.037 -0.088 0.000 0.851 153 A CB 1.023 19.946 19.000 -0.128 0.000 1.165 153 A HN 0.349 nan 8.150 nan 0.000 0.513 154 L N 3.069 124.283 121.223 -0.015 0.000 2.678 154 L HA 0.076 4.416 4.340 -0.000 0.000 0.276 154 L C 0.412 177.304 176.870 0.037 0.000 1.142 154 L CA 0.470 55.323 54.840 0.022 0.000 0.961 154 L CB -0.211 41.859 42.059 0.019 0.000 1.291 154 L HN 0.669 nan 8.230 nan 0.000 0.476 155 Q N 2.997 122.843 119.800 0.077 0.000 2.432 155 Q HA 0.248 4.588 4.340 -0.000 0.000 0.264 155 Q C -0.119 175.933 176.000 0.087 0.000 1.035 155 Q CA 0.224 56.073 55.803 0.076 0.000 0.908 155 Q CB 1.194 30.001 28.738 0.114 0.000 1.280 155 Q HN 0.740 nan 8.270 nan 0.000 0.455 156 S N -0.711 115.024 115.700 0.058 0.000 2.603 156 S HA 0.536 5.005 4.470 -0.000 0.000 0.274 156 S C 0.263 174.887 174.600 0.040 0.000 1.168 156 S CA 0.440 58.673 58.200 0.056 0.000 0.963 156 S CB 0.866 64.091 63.200 0.041 0.000 1.078 156 S HN 0.892 nan 8.310 nan 0.000 0.477 157 G N 4.078 112.904 108.800 0.043 0.000 2.195 157 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 157 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 157 G C 0.195 175.104 174.900 0.015 0.000 0.984 157 G CA 0.395 45.512 45.100 0.028 0.000 0.633 157 G HN 1.325 nan 8.290 nan 0.000 0.525 158 N N 0.286 118.988 118.700 0.004 0.000 2.328 158 N HA 0.401 5.141 4.740 -0.000 0.000 0.247 158 N C 0.111 175.572 175.510 -0.082 0.000 1.165 158 N CA 0.566 53.595 53.050 -0.036 0.000 0.873 158 N CB 0.426 38.886 38.487 -0.045 0.000 1.125 158 N HN 1.044 nan 8.380 nan 0.000 0.513 159 S N -1.067 114.620 115.700 -0.022 0.000 2.540 159 S HA 0.543 5.012 4.470 -0.000 0.000 0.275 159 S C -1.106 173.535 174.600 0.069 0.000 1.123 159 S CA -0.705 57.495 58.200 -0.001 0.000 0.907 159 S CB 2.529 65.793 63.200 0.106 0.000 1.081 159 S HN 0.143 nan 8.310 nan 0.000 0.476 160 Q N 0.903 120.747 119.800 0.074 0.000 2.413 160 Q HA 0.554 4.894 4.340 -0.000 0.000 0.276 160 Q C -1.198 174.866 176.000 0.107 0.000 1.099 160 Q CA -0.745 55.102 55.803 0.074 0.000 0.814 160 Q CB 2.500 31.260 28.738 0.036 0.000 1.379 160 Q HN 0.886 nan 8.270 nan 0.000 0.436 161 E N -0.088 120.167 120.200 0.093 0.000 2.393 161 E HA 0.715 5.065 4.350 -0.000 0.000 0.273 161 E C -1.403 175.239 176.600 0.070 0.000 0.918 161 E CA -0.809 55.650 56.400 0.098 0.000 0.773 161 E CB 2.351 32.117 29.700 0.111 0.000 1.275 161 E HN 0.302 nan 8.360 nan 0.000 0.451 162 S N 0.830 116.573 115.700 0.072 0.000 2.547 162 S HA 0.450 4.920 4.470 -0.000 0.000 0.281 162 S C -1.789 172.857 174.600 0.077 0.000 1.118 162 S CA -0.688 57.548 58.200 0.059 0.000 0.947 162 S CB 1.819 65.044 63.200 0.042 0.000 1.053 162 S HN 0.463 nan 8.310 nan 0.000 0.482 163 V N 5.270 125.228 119.914 0.072 0.000 2.540 163 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 163 V C 0.353 176.494 176.094 0.078 0.000 1.035 163 V CA -0.318 62.038 62.300 0.093 0.000 0.873 163 V CB 1.666 33.541 31.823 0.088 0.000 0.992 163 V HN 1.104 nan 8.190 nan 0.000 0.428 164 T N 3.489 118.094 114.554 0.084 0.000 2.748 164 T HA 0.282 4.632 4.350 -0.000 0.000 0.304 164 T C 0.198 174.972 174.700 0.122 0.000 1.041 164 T CA -0.390 61.754 62.100 0.073 0.000 1.033 164 T CB 0.504 69.398 68.868 0.044 0.000 0.995 164 T HN 0.707 nan 8.240 nan 0.000 0.536 165 E N 0.537 120.792 120.200 0.093 0.000 2.373 165 E HA 0.060 4.410 4.350 -0.000 0.000 0.263 165 E C 0.203 176.855 176.600 0.085 0.000 1.073 165 E CA -0.264 56.208 56.400 0.121 0.000 0.894 165 E CB 0.779 30.520 29.700 0.068 0.000 1.008 165 E HN 0.698 nan 8.360 nan 0.000 0.420 166 Q N 2.048 121.895 119.800 0.078 0.000 2.264 166 Q HA -0.128 4.212 4.340 -0.000 0.000 0.296 166 Q C -0.663 175.231 176.000 -0.176 0.000 1.103 166 Q CA 0.235 55.881 55.803 -0.261 0.000 0.967 166 Q CB 0.242 28.836 28.738 -0.240 0.000 1.090 166 Q HN 0.293 nan 8.270 nan 0.000 0.379 167 D N 1.653 121.923 120.400 -0.216 0.000 2.493 167 D HA -0.086 4.554 4.640 -0.000 0.000 0.240 167 D C 0.575 176.809 176.300 -0.109 0.000 1.142 167 D CA 0.553 54.475 54.000 -0.130 0.000 0.872 167 D CB 0.762 41.487 40.800 -0.126 0.000 1.173 167 D HN 0.549 nan 8.370 nan 0.000 0.467 168 S N 2.796 118.457 115.700 -0.064 0.000 2.851 168 S HA 0.052 4.522 4.470 -0.000 0.000 0.227 168 S C 0.786 175.360 174.600 -0.044 0.000 0.958 168 S CA 0.310 58.483 58.200 -0.045 0.000 0.990 168 S CB -0.035 63.152 63.200 -0.021 0.000 0.790 168 S HN 0.519 nan 8.310 nan 0.000 0.509 169 K N 0.262 120.627 120.400 -0.058 0.000 2.585 169 K HA 0.115 4.435 4.320 -0.000 0.000 0.198 169 K C 0.546 177.108 176.600 -0.064 0.000 1.403 169 K CA 0.820 57.077 56.287 -0.049 0.000 1.021 169 K CB 0.148 32.626 32.500 -0.037 0.000 1.558 169 K HN 0.449 nan 8.250 nan 0.000 0.524 170 D N -0.359 119.992 120.400 -0.082 0.000 2.407 170 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 170 D C 0.027 176.236 176.300 -0.151 0.000 1.083 170 D CA 0.099 54.042 54.000 -0.095 0.000 0.844 170 D CB 0.664 41.422 40.800 -0.070 0.000 0.967 170 D HN -0.071 nan 8.370 nan 0.000 0.506 171 S N -0.983 114.608 115.700 -0.182 0.000 3.490 171 S HA -0.184 4.286 4.470 -0.000 0.000 0.301 171 S C 0.559 174.939 174.600 -0.366 0.000 1.233 171 S CA 1.052 59.092 58.200 -0.266 0.000 0.914 171 S CB -2.717 60.313 63.200 -0.284 0.000 1.047 171 S HN 0.863 nan 8.310 nan 0.000 0.602 172 T N -1.300 113.065 114.554 -0.316 0.000 2.923 172 T HA 0.776 5.126 4.350 -0.000 0.000 0.281 172 T C -0.187 174.175 174.700 -0.563 0.000 0.995 172 T CA -0.645 61.258 62.100 -0.327 0.000 0.985 172 T CB 1.099 69.883 68.868 -0.141 0.000 1.114 172 T HN 0.172 nan 8.240 nan 0.000 0.548 173 Y N -0.758 119.298 120.300 -0.407 0.000 2.631 173 Y HA 0.711 5.261 4.550 -0.000 0.000 0.328 173 Y C 0.554 176.017 175.900 -0.729 0.000 1.118 173 Y CA -1.071 56.688 58.100 -0.568 0.000 1.206 173 Y CB 2.167 40.206 38.460 -0.702 0.000 1.337 173 Y HN 0.725 nan 8.280 nan 0.000 0.515 174 S N 1.062 116.646 115.700 -0.193 0.000 2.572 174 S HA 0.578 5.048 4.470 -0.000 0.000 0.274 174 S C -1.695 173.053 174.600 0.246 0.000 1.150 174 S CA -0.628 57.620 58.200 0.081 0.000 0.944 174 S CB 1.345 64.582 63.200 0.062 0.000 1.071 174 S HN 0.546 nan 8.310 nan 0.000 0.479 175 L N 2.719 124.215 121.223 0.454 0.000 2.341 175 L HA 0.893 5.233 4.340 -0.000 0.000 0.267 175 L C -0.615 176.364 176.870 0.181 0.000 1.009 175 L CA -0.193 54.827 54.840 0.300 0.000 0.819 175 L CB 1.981 44.233 42.059 0.322 0.000 1.323 175 L HN 0.686 nan 8.230 nan 0.000 0.425 176 S N 1.997 117.774 115.700 0.129 0.000 2.614 176 S HA 0.618 5.088 4.470 -0.000 0.000 0.288 176 S C -1.200 173.480 174.600 0.133 0.000 1.137 176 S CA -0.484 57.781 58.200 0.107 0.000 0.992 176 S CB 1.780 65.015 63.200 0.058 0.000 1.026 176 S HN 0.609 nan 8.310 nan 0.000 0.486 177 S N 2.618 118.436 115.700 0.196 0.000 2.502 177 S HA 0.736 5.206 4.470 -0.000 0.000 0.304 177 S C -0.939 173.930 174.600 0.447 0.000 1.097 177 S CA -0.346 58.043 58.200 0.314 0.000 1.045 177 S CB 1.345 64.751 63.200 0.344 0.000 1.019 177 S HN 0.815 nan 8.310 nan 0.000 0.481 178 T N 4.779 119.500 114.554 0.279 0.000 2.809 178 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 178 T C -0.833 173.784 174.700 -0.138 0.000 0.992 178 T CA -0.372 61.781 62.100 0.088 0.000 0.957 178 T CB 0.955 69.827 68.868 0.007 0.000 0.942 178 T HN 0.539 nan 8.240 nan 0.000 0.439 179 L N 4.203 125.107 121.223 -0.531 0.000 2.282 179 L HA 0.686 5.026 4.340 -0.000 0.000 0.288 179 L C -0.379 176.237 176.870 -0.423 0.000 1.033 179 L CA 0.169 54.562 54.840 -0.744 0.000 0.807 179 L CB 1.142 42.262 42.059 -1.566 0.000 1.209 179 L HN 0.590 nan 8.230 nan 0.000 0.423 180 T N 6.005 120.402 114.554 -0.262 0.000 2.824 180 T HA 0.727 5.076 4.350 -0.000 0.000 0.282 180 T C -0.404 174.225 174.700 -0.118 0.000 0.993 180 T CA -0.484 61.507 62.100 -0.181 0.000 0.967 180 T CB 1.281 70.075 68.868 -0.123 0.000 0.960 180 T HN 0.495 nan 8.240 nan 0.000 0.441 181 L N 1.228 122.392 121.223 -0.099 0.000 2.322 181 L HA 0.723 5.063 4.340 -0.000 0.000 0.252 181 L C 0.160 177.030 176.870 -0.001 0.000 1.055 181 L CA -1.323 53.511 54.840 -0.010 0.000 0.849 181 L CB 2.035 44.143 42.059 0.082 0.000 1.446 181 L HN 0.713 nan 8.230 nan 0.000 0.416 182 S N -1.263 114.466 115.700 0.048 0.000 2.554 182 S HA 0.272 4.742 4.470 -0.000 0.000 0.278 182 S C 0.643 175.304 174.600 0.101 0.000 1.242 182 S CA -0.741 57.488 58.200 0.048 0.000 1.051 182 S CB 1.708 64.935 63.200 0.044 0.000 0.986 182 S HN 0.702 nan 8.310 nan 0.000 0.502 183 K N 1.711 122.165 120.400 0.090 0.000 2.163 183 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 183 K C 2.145 178.836 176.600 0.152 0.000 1.048 183 K CA 1.732 58.110 56.287 0.153 0.000 0.928 183 K CB -0.805 31.753 32.500 0.097 0.000 0.716 183 K HN 0.830 nan 8.250 nan 0.000 0.459 184 A N 1.480 124.356 122.820 0.094 0.000 1.841 184 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 184 A C 1.688 179.320 177.584 0.081 0.000 1.199 184 A CA 2.343 54.419 52.037 0.066 0.000 0.621 184 A CB -0.891 18.136 19.000 0.045 0.000 0.835 184 A HN 0.458 nan 8.150 nan 0.000 0.445 185 D N -2.316 118.150 120.400 0.110 0.000 2.219 185 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 185 D C 1.575 178.024 176.300 0.248 0.000 0.970 185 D CA 1.199 55.285 54.000 0.145 0.000 0.851 185 D CB -0.210 40.679 40.800 0.148 0.000 0.943 185 D HN 0.581 nan 8.370 nan 0.000 0.488 186 Y N 1.237 121.612 120.300 0.124 0.000 2.439 186 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 186 Y C 1.712 177.737 175.900 0.209 0.000 1.130 186 Y CA 1.007 59.214 58.100 0.178 0.000 1.254 186 Y CB 0.033 38.519 38.460 0.043 0.000 1.000 186 Y HN -0.109 nan 8.280 nan 0.000 0.554 187 E N 0.354 120.540 120.200 -0.023 0.000 2.122 187 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 187 E C 1.665 178.193 176.600 -0.119 0.000 0.977 187 E CA 0.944 57.267 56.400 -0.130 0.000 0.820 187 E CB -0.074 29.588 29.700 -0.063 0.000 0.770 187 E HN 0.544 nan 8.360 nan 0.000 0.462 188 K N 0.076 120.396 120.400 -0.134 0.000 2.664 188 K HA -0.062 4.258 4.320 -0.000 0.000 0.193 188 K C -0.210 175.967 176.600 -0.704 0.000 1.028 188 K CA 0.826 56.904 56.287 -0.350 0.000 1.005 188 K CB -0.080 32.198 32.500 -0.370 0.000 0.815 188 K HN 0.050 nan 8.250 nan 0.000 0.496 189 H N -0.902 118.148 119.070 -0.034 0.000 3.017 189 H HA 0.188 4.744 4.556 -0.000 0.000 0.346 189 H C -0.388 174.869 175.328 -0.118 0.000 1.286 189 H CA -0.930 55.053 56.048 -0.109 0.000 1.120 189 H CB 1.875 31.521 29.762 -0.193 0.000 1.860 189 H HN -0.016 nan 8.280 nan 0.000 0.542 190 K N 0.967 121.335 120.400 -0.052 0.000 2.312 190 K HA 0.101 4.421 4.320 -0.000 0.000 0.206 190 K C 0.188 176.697 176.600 -0.152 0.000 1.121 190 K CA 0.655 56.915 56.287 -0.045 0.000 0.923 190 K CB 0.616 33.097 32.500 -0.032 0.000 1.162 190 K HN 0.217 nan 8.250 nan 0.000 0.478 191 V N 1.648 121.386 119.914 -0.292 0.000 2.432 191 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 191 V C -1.590 174.149 176.094 -0.592 0.000 1.046 191 V CA -0.542 61.561 62.300 -0.329 0.000 0.945 191 V CB 0.187 31.893 31.823 -0.195 0.000 0.992 191 V HN 0.159 nan 8.190 nan 0.000 0.471 192 Y N 4.638 124.682 120.300 -0.426 0.000 2.326 192 Y HA 0.832 5.382 4.550 -0.000 0.000 0.331 192 Y C 0.396 176.226 175.900 -0.116 0.000 0.962 192 Y CA 0.032 57.957 58.100 -0.291 0.000 1.167 192 Y CB 1.958 40.105 38.460 -0.522 0.000 1.148 192 Y HN 1.077 nan 8.280 nan 0.000 0.463 193 A N 1.648 124.587 122.820 0.199 0.000 2.469 193 A HA 0.820 5.139 4.320 -0.000 0.000 0.299 193 A C -1.100 176.552 177.584 0.114 0.000 1.098 193 A CA -0.798 51.330 52.037 0.152 0.000 0.737 193 A CB 0.839 19.855 19.000 0.028 0.000 1.312 193 A HN 0.976 nan 8.150 nan 0.000 0.414 194 c N 0.519 119.030 118.600 -0.149 0.000 2.344 194 c HA 0.742 5.312 4.570 -0.000 0.000 0.326 194 c C -0.293 173.611 174.090 -0.310 0.000 1.201 194 c CA -0.612 55.392 56.329 -0.543 0.000 1.410 194 c CB 0.424 42.274 42.510 -1.101 0.000 2.070 194 c HN 0.892 nan 8.230 nan 0.000 0.445 195 E N 3.326 123.377 120.200 -0.249 0.000 2.001 195 E HA 0.405 4.754 4.350 -0.000 0.000 0.279 195 E C -0.670 175.827 176.600 -0.171 0.000 1.045 195 E CA -0.045 56.260 56.400 -0.159 0.000 0.833 195 E CB 1.175 30.815 29.700 -0.100 0.000 1.077 195 E HN 0.748 nan 8.360 nan 0.000 0.397 196 V N 3.899 123.718 119.914 -0.160 0.000 2.509 196 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 196 V C 0.410 176.444 176.094 -0.101 0.000 1.047 196 V CA -0.467 61.742 62.300 -0.152 0.000 0.952 196 V CB 1.495 33.217 31.823 -0.168 0.000 0.988 196 V HN 0.749 nan 8.190 nan 0.000 0.469 197 T N 1.073 115.576 114.554 -0.085 0.000 2.906 197 T HA 0.603 4.952 4.350 -0.000 0.000 0.302 197 T C -0.954 173.742 174.700 -0.007 0.000 1.002 197 T CA -0.628 61.445 62.100 -0.046 0.000 0.988 197 T CB 0.900 69.740 68.868 -0.048 0.000 0.972 197 T HN 0.792 nan 8.240 nan 0.000 0.447 198 H N 1.531 120.537 119.070 -0.105 0.000 2.797 198 H HA 0.446 5.002 4.556 -0.000 0.000 0.372 198 H C 1.143 176.449 175.328 -0.037 0.000 1.168 198 H CA -0.702 55.290 56.048 -0.094 0.000 1.163 198 H CB 2.505 32.189 29.762 -0.130 0.000 1.778 198 H HN 0.674 nan 8.280 nan 0.000 0.551 199 Q N 2.227 121.568 119.800 -0.765 0.000 2.135 199 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 199 Q C 1.208 177.063 176.000 -0.242 0.000 0.981 199 Q CA 1.751 57.292 55.803 -0.437 0.000 0.856 199 Q CB -0.456 28.024 28.738 -0.430 0.000 0.902 199 Q HN 0.927 nan 8.270 nan 0.000 0.425 200 G N 0.486 109.171 108.800 -0.193 0.000 3.094 200 G HA2 0.140 4.100 3.960 -0.000 0.000 0.208 200 G HA3 0.140 4.100 3.960 -0.000 0.000 0.208 200 G C -0.090 174.872 174.900 0.104 0.000 1.189 200 G CA 0.002 45.175 45.100 0.120 0.000 0.856 200 G HN 0.177 nan 8.290 nan 0.000 0.510 201 L N -0.010 121.236 121.223 0.040 0.000 2.410 201 L HA 0.229 4.569 4.340 -0.000 0.000 0.270 201 L C 1.237 178.106 176.870 -0.002 0.000 0.983 201 L CA -0.752 54.104 54.840 0.027 0.000 0.822 201 L CB 2.240 44.317 42.059 0.029 0.000 1.285 201 L HN 0.107 nan 8.230 nan 0.000 0.409 202 S N 0.405 116.105 115.700 -0.001 0.000 2.368 202 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 202 S C 0.756 175.347 174.600 -0.014 0.000 1.030 202 S CA 0.880 59.075 58.200 -0.007 0.000 0.999 202 S CB -0.114 63.083 63.200 -0.004 0.000 0.844 202 S HN 0.680 nan 8.310 nan 0.000 0.459 203 S N 1.124 116.816 115.700 -0.014 0.000 2.548 203 S HA 0.545 5.015 4.470 -0.000 0.000 0.276 203 S C -3.420 171.165 174.600 -0.024 0.000 1.129 203 S CA -1.716 56.472 58.200 -0.020 0.000 0.931 203 S CB 1.168 64.357 63.200 -0.018 0.000 1.068 203 S HN -0.107 nan 8.310 nan 0.000 0.480 204 P HA 0.002 nan 4.420 nan 0.000 0.255 204 P C -0.546 176.728 177.300 -0.043 0.000 1.151 204 P CA 0.180 63.257 63.100 -0.038 0.000 0.767 204 P CB 0.132 31.807 31.700 -0.041 0.000 0.736 205 V N 3.852 123.736 119.914 -0.049 0.000 2.785 205 V HA 0.513 4.633 4.120 -0.000 0.000 0.300 205 V C 0.633 176.684 176.094 -0.072 0.000 1.062 205 V CA 0.230 62.497 62.300 -0.056 0.000 1.029 205 V CB 1.786 33.575 31.823 -0.057 0.000 1.024 205 V HN 0.733 nan 8.190 nan 0.000 0.477 206 T N 3.973 118.487 114.554 -0.067 0.000 2.909 206 T HA 0.599 4.949 4.350 -0.000 0.000 0.299 206 T C -1.131 173.534 174.700 -0.058 0.000 1.073 206 T CA -0.899 61.157 62.100 -0.073 0.000 0.999 206 T CB 1.848 70.680 68.868 -0.060 0.000 1.098 206 T HN 0.520 nan 8.240 nan 0.000 0.477 207 K N 2.110 122.479 120.400 -0.052 0.000 2.375 207 K HA 0.769 5.089 4.320 -0.000 0.000 0.249 207 K C -0.972 175.660 176.600 0.053 0.000 0.942 207 K CA -0.804 55.478 56.287 -0.008 0.000 0.806 207 K CB 2.241 34.733 32.500 -0.013 0.000 1.227 207 K HN 0.999 nan 8.250 nan 0.000 0.430 208 S N 0.500 116.261 115.700 0.101 0.000 2.565 208 S HA 0.701 5.170 4.470 -0.000 0.000 0.269 208 S C -0.879 173.860 174.600 0.232 0.000 1.153 208 S CA -1.084 57.208 58.200 0.153 0.000 0.835 208 S CB 0.773 63.995 63.200 0.036 0.000 1.122 208 S HN 0.470 nan 8.310 nan 0.000 0.462 209 F N 0.783 120.839 119.950 0.177 0.000 2.538 209 F HA 0.650 5.177 4.527 -0.000 0.000 0.325 209 F C 1.048 176.949 175.800 0.169 0.000 1.066 209 F CA -1.253 56.838 58.000 0.152 0.000 0.946 209 F CB 0.527 39.622 39.000 0.159 0.000 1.199 209 F HN 0.561 nan 8.300 nan 0.000 0.473 210 N N 1.929 120.798 118.700 0.282 0.000 2.003 210 N HA -0.167 4.573 4.740 -0.000 0.000 0.195 210 N C 0.625 176.245 175.510 0.184 0.000 1.083 210 N CA 1.041 54.193 53.050 0.170 0.000 0.875 210 N CB -0.679 37.901 38.487 0.154 0.000 1.067 210 N HN 0.553 nan 8.380 nan 0.000 0.428 211 R N 0.470 121.130 120.500 0.268 0.000 3.213 211 R HA 0.360 4.700 4.340 -0.000 0.000 0.284 211 R C 0.913 177.395 176.300 0.303 0.000 1.096 211 R CA 1.111 57.353 56.100 0.238 0.000 1.168 211 R CB -0.557 29.873 30.300 0.217 0.000 1.133 211 R HN 0.717 nan 8.270 nan 0.000 0.540 5027 S N 0.000 115.583 115.700 -0.196 0.000 2.498 5027 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5027 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 5027 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 5027 S HN 0.000 nan 8.310 nan 0.000 0.517