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 1vh8_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX KNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.690 174.600 0.150 0.000 1.055 0 S CA 0.000 58.283 58.200 0.138 0.000 1.107 0 S CB 0.000 63.284 63.200 0.140 0.000 0.593 1 L N 0.859 122.154 121.223 0.119 0.000 2.463 1 L HA 0.556 4.896 4.340 0.000 0.000 0.219 1 L C 0.191 177.151 176.870 0.150 0.000 1.088 1 L CA 0.662 55.565 54.840 0.105 0.000 0.849 1 L CB 0.317 42.411 42.059 0.057 0.000 1.012 1 L HN 0.516 nan 8.230 nan 0.000 0.468 2 I N -0.002 120.653 120.570 0.141 0.000 2.649 2 I HA 0.347 4.517 4.170 0.000 0.000 0.289 2 I C -1.444 174.698 176.117 0.042 0.000 1.222 2 I CA -0.540 60.818 61.300 0.096 0.000 1.046 2 I CB 1.475 39.510 38.000 0.058 0.000 1.272 2 I HN -0.044 nan 8.210 nan 0.000 0.425 3 R N 7.225 127.700 120.500 -0.041 0.000 2.750 3 R HA 0.613 4.953 4.340 0.000 0.000 0.281 3 R C -1.260 174.987 176.300 -0.089 0.000 0.972 3 R CA -0.833 55.202 56.100 -0.109 0.000 0.912 3 R CB 2.782 32.903 30.300 -0.297 0.000 1.187 3 R HN 0.680 nan 8.270 nan 0.000 0.464 4 I N 0.329 120.866 120.570 -0.056 0.000 2.493 4 I HA 0.656 4.826 4.170 0.000 0.000 0.298 4 I C -0.426 175.680 176.117 -0.018 0.000 0.998 4 I CA -0.407 60.878 61.300 -0.025 0.000 1.137 4 I CB 2.073 40.072 38.000 -0.002 0.000 1.310 4 I HN 0.712 nan 8.210 nan 0.000 0.445 5 G N 4.934 113.737 108.800 0.006 0.000 2.619 5 G HA2 0.417 4.377 3.960 0.000 0.000 0.296 5 G HA3 0.417 4.377 3.960 0.000 0.000 0.296 5 G C -2.073 172.886 174.900 0.098 0.000 1.334 5 G CA -0.307 44.813 45.100 0.034 0.000 0.934 5 G HN 0.698 nan 8.290 nan 0.000 0.476 6 H N -0.431 118.647 119.070 0.013 0.000 2.806 6 H HA 0.730 5.286 4.556 0.000 0.000 0.367 6 H C -0.846 174.517 175.328 0.058 0.000 1.136 6 H CA -0.288 55.781 56.048 0.034 0.000 1.178 6 H CB 2.074 31.853 29.762 0.028 0.000 1.718 6 H HN 0.912 nan 8.280 nan 0.000 0.540 7 G N 2.788 111.200 108.800 -0.646 0.000 2.620 7 G HA2 0.484 4.444 3.960 0.000 0.000 0.301 7 G HA3 0.484 4.444 3.960 0.000 0.000 0.301 7 G C -2.314 172.381 174.900 -0.342 0.000 1.347 7 G CA -0.597 44.301 45.100 -0.335 0.000 0.971 7 G HN 0.390 nan 8.290 nan 0.000 0.488 8 F N 1.011 120.849 119.950 -0.186 0.000 2.588 8 F HA 0.686 5.213 4.527 0.000 0.000 0.314 8 F C -1.492 174.315 175.800 0.012 0.000 1.134 8 F CA -0.912 57.057 58.000 -0.050 0.000 0.961 8 F CB 2.641 41.695 39.000 0.091 0.000 1.239 8 F HN 0.571 nan 8.300 nan 0.000 0.448 9 D N 3.399 123.367 120.400 -0.720 0.000 2.661 9 D HA 0.746 5.386 4.640 0.000 0.000 0.228 9 D C -1.944 173.999 176.300 -0.596 0.000 1.210 9 D CA -0.367 53.338 54.000 -0.492 0.000 0.826 9 D CB 2.668 43.383 40.800 -0.142 0.000 1.542 9 D HN 0.383 nan 8.370 nan 0.000 0.447 10 V N 1.736 121.437 119.914 -0.354 0.000 2.789 10 V HA 0.466 4.586 4.120 0.000 0.000 0.311 10 V C -1.196 174.817 176.094 -0.134 0.000 1.073 10 V CA -0.713 61.439 62.300 -0.246 0.000 0.921 10 V CB 1.871 33.530 31.823 -0.272 0.000 1.009 10 V HN 0.685 nan 8.190 nan 0.000 0.426 11 H N 3.074 122.033 119.070 -0.184 0.000 2.708 11 H HA 0.770 5.326 4.556 -0.000 0.000 0.320 11 H C -0.145 175.033 175.328 -0.251 0.000 0.991 11 H CA 0.041 56.001 56.048 -0.147 0.000 1.243 11 H CB 1.330 31.091 29.762 -0.001 0.000 1.446 11 H HN 0.916 nan 8.280 nan 0.000 0.502 12 A N 4.848 127.229 122.820 -0.730 0.000 2.363 12 A HA 0.408 4.728 4.320 0.000 0.000 0.270 12 A C -0.717 176.506 177.584 -0.601 0.000 1.121 12 A CA -0.482 51.164 52.037 -0.652 0.000 0.800 12 A CB -0.159 18.557 19.000 -0.473 0.000 1.052 12 A HN 0.561 nan 8.150 nan 0.000 0.493 13 F N 1.242 121.007 119.950 -0.309 0.000 2.518 13 F HA 0.492 5.019 4.527 0.000 0.000 0.359 13 F C 1.160 176.918 175.800 -0.070 0.000 1.118 13 F CA 0.125 58.023 58.000 -0.171 0.000 1.287 13 F CB 0.742 39.710 39.000 -0.053 0.000 1.132 13 F HN 0.675 nan 8.300 nan 0.000 0.587 14 G N 1.674 110.609 108.800 0.224 0.000 2.690 14 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 14 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 14 G C -1.694 173.242 174.900 0.060 0.000 1.399 14 G CA -0.874 44.276 45.100 0.082 0.000 0.890 14 G HN 0.443 nan 8.290 nan 0.000 0.485 15 E N 0.617 120.747 120.200 -0.116 0.000 2.343 15 E HA 0.512 4.862 4.350 0.000 0.000 0.270 15 E C -1.832 174.769 176.600 0.003 0.000 0.895 15 E CA -0.914 55.477 56.400 -0.015 0.000 0.767 15 E CB 3.011 32.706 29.700 -0.008 0.000 1.248 15 E HN 0.352 nan 8.360 nan 0.000 0.440 16 D N 1.126 121.590 120.400 0.108 0.000 2.391 16 D HA 0.355 4.995 4.640 0.000 0.000 0.245 16 D C -0.896 175.469 176.300 0.109 0.000 1.069 16 D CA -0.586 53.503 54.000 0.147 0.000 0.831 16 D CB 1.008 41.902 40.800 0.156 0.000 1.204 16 D HN 0.540 nan 8.370 nan 0.000 0.503 17 R N 2.280 122.864 120.500 0.140 0.000 2.673 17 R HA 0.691 5.031 4.340 0.000 0.000 0.281 17 R C -2.905 173.465 176.300 0.117 0.000 0.991 17 R CA -1.639 54.529 56.100 0.113 0.000 0.896 17 R CB 2.343 32.705 30.300 0.105 0.000 1.201 17 R HN 0.133 nan 8.270 nan 0.000 0.457 18 P HA 0.254 nan 4.420 nan 0.000 0.279 18 P C -0.952 176.373 177.300 0.042 0.000 1.239 18 P CA -0.391 62.745 63.100 0.059 0.000 0.789 18 P CB 1.361 33.083 31.700 0.037 0.000 0.933 19 L N 2.687 123.935 121.223 0.042 0.000 2.376 19 L HA 0.559 4.899 4.340 0.000 0.000 0.258 19 L C 0.095 176.972 176.870 0.011 0.000 1.013 19 L CA -1.160 53.686 54.840 0.010 0.000 0.822 19 L CB 2.268 44.324 42.059 -0.006 0.000 1.388 19 L HN 0.240 nan 8.230 nan 0.000 0.413 20 I N 3.366 123.933 120.570 -0.003 0.000 2.354 20 I HA 0.386 4.556 4.170 0.000 0.000 0.286 20 I C -0.883 175.231 176.117 -0.004 0.000 1.007 20 I CA -0.347 60.953 61.300 -0.000 0.000 1.167 20 I CB 1.332 39.330 38.000 -0.004 0.000 1.320 20 I HN 0.217 nan 8.210 nan 0.000 0.458 21 I N 5.188 125.760 120.570 0.004 0.000 2.468 21 I HA 0.337 4.507 4.170 0.000 0.000 0.285 21 I C 0.887 177.008 176.117 0.006 0.000 1.039 21 I CA -0.531 60.771 61.300 0.004 0.000 1.074 21 I CB 1.136 39.144 38.000 0.013 0.000 1.228 21 I HN 0.852 nan 8.210 nan 0.000 0.436 22 G N 4.549 113.351 108.800 0.003 0.000 2.221 22 G HA2 -0.095 3.865 3.960 0.000 0.000 0.265 22 G HA3 -0.095 3.865 3.960 0.000 0.000 0.265 22 G C 1.056 175.958 174.900 0.003 0.000 1.041 22 G CA 0.636 45.738 45.100 0.004 0.000 0.807 22 G HN 1.669 nan 8.290 nan 0.000 0.502 23 G N -3.103 105.698 108.800 0.002 0.000 2.220 23 G HA2 -0.076 3.884 3.960 0.000 0.000 0.269 23 G HA3 -0.076 3.884 3.960 0.000 0.000 0.269 23 G C 0.476 175.378 174.900 0.004 0.000 0.977 23 G CA 0.793 45.894 45.100 0.002 0.000 0.634 23 G HN 1.719 nan 8.290 nan 0.000 0.539 24 V N 1.011 120.928 119.914 0.007 0.000 2.435 24 V HA 0.432 4.552 4.120 0.000 0.000 0.290 24 V C 0.413 176.514 176.094 0.013 0.000 1.030 24 V CA -0.842 61.464 62.300 0.009 0.000 0.881 24 V CB 1.728 33.557 31.823 0.011 0.000 0.983 24 V HN 0.381 nan 8.190 nan 0.000 0.445 25 E N 3.207 123.415 120.200 0.013 0.000 2.299 25 E HA 0.405 4.755 4.350 0.000 0.000 0.272 25 E C -0.438 176.176 176.600 0.025 0.000 1.043 25 E CA -0.109 56.301 56.400 0.017 0.000 0.895 25 E CB 1.352 31.061 29.700 0.015 0.000 1.011 25 E HN 0.617 nan 8.360 nan 0.000 0.432 26 V N 0.988 120.923 119.914 0.036 0.000 2.925 26 V HA 0.656 4.776 4.120 0.000 0.000 0.311 26 V C -2.682 173.456 176.094 0.072 0.000 1.104 26 V CA -2.769 59.560 62.300 0.049 0.000 0.954 26 V CB 2.023 33.880 31.823 0.055 0.000 1.022 26 V HN 0.475 nan 8.190 nan 0.000 0.427 27 P HA 0.307 nan 4.420 nan 0.000 0.286 27 P C -1.794 175.594 177.300 0.148 0.000 1.269 27 P CA -0.014 63.142 63.100 0.093 0.000 0.787 27 P CB 0.876 32.609 31.700 0.054 0.000 0.920 28 Y N 3.022 123.346 120.300 0.040 0.000 2.328 28 Y HA 0.360 4.910 4.550 0.000 0.000 0.333 28 Y C -0.403 175.541 175.900 0.074 0.000 0.958 28 Y CA -0.852 57.275 58.100 0.045 0.000 1.167 28 Y CB 1.068 39.539 38.460 0.019 0.000 1.151 28 Y HN 0.444 nan 8.280 nan 0.000 0.470 29 H N 3.698 122.503 119.070 -0.441 0.000 2.517 29 H HA 0.460 5.016 4.556 -0.000 0.000 0.317 29 H C -0.797 174.290 175.328 -0.401 0.000 1.080 29 H CA -0.089 55.774 56.048 -0.308 0.000 1.301 29 H CB 1.032 30.652 29.762 -0.236 0.000 1.425 29 H HN 0.680 nan 8.280 nan 0.000 0.471 30 T N 4.274 118.424 114.554 -0.673 0.000 2.824 30 T HA 0.580 4.930 4.350 0.000 0.000 0.280 30 T C 0.118 174.488 174.700 -0.549 0.000 0.995 30 T CA 0.200 62.050 62.100 -0.417 0.000 1.009 30 T CB 1.139 69.946 68.868 -0.101 0.000 0.955 30 T HN 1.075 nan 8.240 nan 0.000 0.452 31 G N 2.318 110.953 108.800 -0.275 0.000 2.660 31 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 31 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 31 G C -0.558 174.328 174.900 -0.024 0.000 1.345 31 G CA -0.842 44.186 45.100 -0.121 0.000 0.877 31 G HN 0.778 nan 8.290 nan 0.000 0.549 32 F N 0.638 120.568 119.950 -0.032 0.000 2.578 32 F HA 0.496 5.023 4.527 0.000 0.000 0.376 32 F C 1.348 177.250 175.800 0.171 0.000 1.085 32 F CA -0.163 57.848 58.000 0.020 0.000 1.260 32 F CB 0.255 39.224 39.000 -0.052 0.000 1.095 32 F HN 0.404 nan 8.300 nan 0.000 0.573 33 I N 7.310 127.479 120.570 -0.669 0.000 2.329 33 I HA 0.193 4.363 4.170 0.000 0.000 0.295 33 I C 0.474 176.096 176.117 -0.826 0.000 1.109 33 I CA -0.338 60.593 61.300 -0.616 0.000 1.297 33 I CB -0.033 37.616 38.000 -0.586 0.000 1.433 33 I HN 0.699 nan 8.210 nan 0.000 0.509 34 A N 6.415 129.021 122.820 -0.357 0.000 2.371 34 A HA 0.292 4.612 4.320 0.000 0.000 0.257 34 A C 0.347 177.704 177.584 -0.379 0.000 1.089 34 A CA -0.154 51.815 52.037 -0.113 0.000 0.794 34 A CB 0.120 19.225 19.000 0.174 0.000 1.029 34 A HN 0.739 nan 8.150 nan 0.000 0.488 35 H N 0.642 119.751 119.070 0.064 0.000 2.510 35 H HA 0.306 4.862 4.556 -0.000 0.000 0.266 35 H C -0.014 175.345 175.328 0.052 0.000 1.146 35 H CA 0.657 56.717 56.048 0.019 0.000 0.993 35 H CB 0.080 29.846 29.762 0.007 0.000 1.727 35 H HN 0.801 nan 8.280 nan 0.000 0.590 36 S N -0.421 115.370 115.700 0.153 0.000 2.757 36 S HA 0.099 4.569 4.470 0.000 0.000 0.285 36 S C 0.081 174.740 174.600 0.097 0.000 1.196 36 S CA -0.654 57.645 58.200 0.165 0.000 0.856 36 S CB 1.680 65.058 63.200 0.297 0.000 1.212 36 S HN 0.057 nan 8.310 nan 0.000 0.516 37 D N -0.500 119.938 120.400 0.064 0.000 2.340 37 D HA 0.293 4.933 4.640 0.000 0.000 0.220 37 D C 1.427 177.643 176.300 -0.141 0.000 1.039 37 D CA 0.694 54.673 54.000 -0.035 0.000 0.866 37 D CB -0.696 40.069 40.800 -0.057 0.000 0.913 37 D HN 1.570 nan 8.370 nan 0.000 0.523 38 G N 0.600 109.340 108.800 -0.101 0.000 2.148 38 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 38 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 38 G C -0.077 174.646 174.900 -0.295 0.000 0.981 38 G CA 0.129 45.009 45.100 -0.367 0.000 0.670 38 G HN 0.514 nan 8.290 nan 0.000 0.528 39 D N 0.604 120.810 120.400 -0.323 0.000 2.385 39 D HA 0.293 4.933 4.640 0.000 0.000 0.260 39 D C 1.553 177.624 176.300 -0.382 0.000 1.326 39 D CA 0.406 54.195 54.000 -0.352 0.000 1.023 39 D CB 0.825 41.405 40.800 -0.366 0.000 1.083 39 D HN 0.063 nan 8.370 nan 0.000 0.517 40 V N 4.461 124.293 119.914 -0.136 0.000 2.427 40 V HA -0.239 3.881 4.120 0.000 0.000 0.248 40 V C 2.229 178.284 176.094 -0.066 0.000 1.051 40 V CA 2.223 64.499 62.300 -0.041 0.000 1.048 40 V CB -0.235 31.584 31.823 -0.006 0.000 0.666 40 V HN 0.673 nan 8.190 nan 0.000 0.456 41 A N -0.569 122.202 122.820 -0.081 0.000 1.898 41 A HA -0.120 4.200 4.320 0.000 0.000 0.216 41 A C 2.117 179.660 177.584 -0.068 0.000 1.181 41 A CA 1.807 53.807 52.037 -0.061 0.000 0.620 41 A CB -0.450 18.520 19.000 -0.050 0.000 0.819 41 A HN 0.531 nan 8.150 nan 0.000 0.442 42 L N -1.541 119.609 121.223 -0.122 0.000 2.109 42 L HA -0.110 4.231 4.340 0.000 0.000 0.207 42 L C 2.614 179.459 176.870 -0.042 0.000 1.086 42 L CA 0.899 55.677 54.840 -0.104 0.000 0.760 42 L CB -0.810 41.160 42.059 -0.148 0.000 0.910 42 L HN 0.419 nan 8.230 nan 0.000 0.437 43 H N 0.299 119.352 119.070 -0.028 0.000 2.321 43 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 43 H C 2.326 177.631 175.328 -0.038 0.000 1.087 43 H CA 1.460 57.492 56.048 -0.026 0.000 1.319 43 H CB -0.305 29.436 29.762 -0.035 0.000 1.379 43 H HN 0.304 nan 8.280 nan 0.000 0.501 44 A N 1.002 123.861 122.820 0.065 0.000 1.902 44 A HA -0.125 4.195 4.320 0.000 0.000 0.217 44 A C 2.528 180.102 177.584 -0.017 0.000 1.181 44 A CA 1.464 53.495 52.037 -0.010 0.000 0.623 44 A CB -0.796 18.172 19.000 -0.054 0.000 0.818 44 A HN 0.307 nan 8.150 nan 0.000 0.443 45 L N -0.232 120.987 121.223 -0.007 0.000 2.083 45 L HA -0.098 4.242 4.340 0.000 0.000 0.209 45 L C 2.358 179.237 176.870 0.015 0.000 1.083 45 L CA 2.780 57.617 54.840 -0.005 0.000 0.752 45 L CB -1.049 41.005 42.059 -0.008 0.000 0.899 45 L HN 0.347 nan 8.230 nan 0.000 0.433 46 T N -0.688 113.889 114.554 0.037 0.000 2.821 46 T HA -0.133 4.217 4.350 0.000 0.000 0.267 46 T C 1.481 176.205 174.700 0.039 0.000 1.046 46 T CA 1.447 63.579 62.100 0.054 0.000 1.139 46 T CB -0.284 68.637 68.868 0.089 0.000 0.871 46 T HN 0.373 nan 8.240 nan 0.000 0.454 47 D N 1.052 121.471 120.400 0.032 0.000 2.183 47 D HA 0.079 4.719 4.640 0.000 0.000 0.203 47 D C 2.300 178.608 176.300 0.014 0.000 0.969 47 D CA 0.891 54.905 54.000 0.023 0.000 0.842 47 D CB -0.248 40.567 40.800 0.024 0.000 0.957 47 D HN 0.384 nan 8.370 nan 0.000 0.484 48 A N 0.514 123.332 122.820 -0.004 0.000 1.898 48 A HA -0.088 4.232 4.320 0.000 0.000 0.216 48 A C 2.320 179.905 177.584 0.002 0.000 1.181 48 A CA 0.715 52.749 52.037 -0.005 0.000 0.620 48 A CB -0.534 18.449 19.000 -0.028 0.000 0.819 48 A HN 0.171 nan 8.150 nan 0.000 0.442 49 I N -0.458 120.117 120.570 0.008 0.000 2.353 49 I HA -0.193 3.977 4.170 0.000 0.000 0.248 49 I C 2.256 178.365 176.117 -0.012 0.000 1.119 49 I CA 0.844 62.149 61.300 0.007 0.000 1.417 49 I CB -0.159 37.873 38.000 0.054 0.000 1.078 49 I HN 0.274 nan 8.210 nan 0.000 0.421 50 L N 0.065 121.288 121.223 0.001 0.000 2.093 50 L HA -0.091 4.249 4.340 0.000 0.000 0.208 50 L C 2.611 179.472 176.870 -0.016 0.000 1.085 50 L CA 1.361 56.196 54.840 -0.008 0.000 0.755 50 L CB -1.011 41.047 42.059 -0.001 0.000 0.904 50 L HN 0.303 nan 8.230 nan 0.000 0.435 51 G N -0.370 108.428 108.800 -0.004 0.000 2.402 51 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 51 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 51 G C 1.765 176.650 174.900 -0.025 0.000 1.162 51 G CA 0.719 45.820 45.100 0.003 0.000 0.777 51 G HN 0.446 nan 8.290 nan 0.000 0.539 52 A N 0.781 123.569 122.820 -0.054 0.000 2.019 52 A HA 0.364 4.684 4.320 0.000 0.000 0.219 52 A C 2.490 179.960 177.584 -0.190 0.000 1.164 52 A CA 2.008 53.978 52.037 -0.111 0.000 0.644 52 A CB -0.356 18.561 19.000 -0.138 0.000 0.805 52 A HN 0.797 nan 8.150 nan 0.000 0.449 53 A N -2.060 120.656 122.820 -0.173 0.000 2.308 53 A HA 0.546 4.866 4.320 0.000 0.000 0.217 53 A C 1.313 178.879 177.584 -0.031 0.000 1.216 53 A CA 1.002 52.946 52.037 -0.156 0.000 0.864 53 A CB -0.753 18.186 19.000 -0.102 0.000 0.902 53 A HN 1.980 nan 8.150 nan 0.000 0.499 54 A N -1.211 121.591 122.820 -0.030 0.000 2.869 54 A HA -0.155 4.165 4.320 0.000 0.000 0.280 54 A C 0.740 178.325 177.584 0.001 0.000 1.458 54 A CA 1.132 53.167 52.037 -0.005 0.000 0.776 54 A CB -2.369 16.636 19.000 0.008 0.000 1.028 54 A HN 0.620 nan 8.150 nan 0.000 0.547 55 L N -1.412 119.807 121.223 -0.005 0.000 2.628 55 L HA 0.436 4.776 4.340 0.000 0.000 0.229 55 L C 1.804 178.669 176.870 -0.008 0.000 1.137 55 L CA 0.677 55.513 54.840 -0.007 0.000 0.909 55 L CB -0.286 41.765 42.059 -0.013 0.000 1.137 55 L HN 1.419 nan 8.230 nan 0.000 0.470 56 G N 1.434 110.233 108.800 -0.002 0.000 2.742 56 G HA2 -0.283 3.677 3.960 0.000 0.000 0.255 56 G HA3 -0.283 3.677 3.960 0.000 0.000 0.255 56 G C -0.666 174.239 174.900 0.007 0.000 1.322 56 G CA 0.135 45.237 45.100 0.003 0.000 0.967 56 G HN 0.476 nan 8.290 nan 0.000 0.556 57 D N -1.563 118.839 120.400 0.003 0.000 2.677 57 D HA 0.588 5.228 4.640 0.000 0.000 0.298 57 D C 1.140 177.439 176.300 -0.001 0.000 1.250 57 D CA -0.155 53.849 54.000 0.008 0.000 0.888 57 D CB 0.469 41.278 40.800 0.015 0.000 1.397 57 D HN 0.819 nan 8.370 nan 0.000 0.461 58 I N 0.065 120.637 120.570 0.003 0.000 2.399 58 I HA -0.081 4.089 4.170 0.000 0.000 0.254 58 I C 1.657 177.772 176.117 -0.003 0.000 1.146 58 I CA 1.612 62.915 61.300 0.004 0.000 1.412 58 I CB -0.223 37.779 38.000 0.005 0.000 1.076 58 I HN 0.636 nan 8.210 nan 0.000 0.432 59 G N 0.512 109.307 108.800 -0.008 0.000 3.262 59 G HA2 -0.062 3.898 3.960 0.000 0.000 0.222 59 G HA3 -0.062 3.898 3.960 0.000 0.000 0.222 59 G C 0.941 175.839 174.900 -0.003 0.000 1.269 59 G CA 0.067 45.166 45.100 -0.003 0.000 1.032 59 G HN 0.455 nan 8.290 nan 0.000 0.502 60 K N -0.771 119.619 120.400 -0.016 0.000 2.585 60 K HA 0.247 4.567 4.320 0.000 0.000 0.210 60 K C 1.573 178.124 176.600 -0.081 0.000 1.294 60 K CA -0.271 55.998 56.287 -0.031 0.000 1.025 60 K CB 0.384 32.865 32.500 -0.031 0.000 1.076 60 K HN 0.177 nan 8.250 nan 0.000 0.613 61 L N 0.188 121.344 121.223 -0.112 0.000 2.217 61 L HA 0.065 4.405 4.340 0.000 0.000 0.211 61 L C -0.124 176.390 176.870 -0.592 0.000 1.107 61 L CA 1.188 55.833 54.840 -0.325 0.000 0.783 61 L CB 0.063 41.958 42.059 -0.274 0.000 0.919 61 L HN 0.053 nan 8.230 nan 0.000 0.442 62 F N 0.423 120.379 119.950 0.010 0.000 3.228 62 F HA 0.331 4.858 4.527 0.000 0.000 0.385 62 F C -1.559 174.240 175.800 -0.002 0.000 1.247 62 F CA -2.118 55.886 58.000 0.006 0.000 1.211 62 F CB 0.072 39.078 39.000 0.010 0.000 1.719 62 F HN -0.115 nan 8.300 nan 0.000 0.630 71 N N 0.117 118.825 118.700 0.013 0.000 2.467 71 N HA 0.014 4.754 4.740 0.000 0.000 0.184 71 N C 1.059 176.621 175.510 0.086 0.000 1.106 71 N CA 0.564 53.667 53.050 0.089 0.000 0.892 71 N CB 0.200 38.747 38.487 0.100 0.000 0.969 71 N HN 0.453 nan 8.380 nan 0.000 0.454 72 A N 0.640 123.485 122.820 0.041 0.000 2.067 72 A HA -0.104 4.216 4.320 0.000 0.000 0.219 72 A C 0.654 178.252 177.584 0.024 0.000 1.158 72 A CA 1.009 53.064 52.037 0.030 0.000 0.661 72 A CB 0.082 19.085 19.000 0.005 0.000 0.801 72 A HN 0.197 nan 8.150 nan 0.000 0.452 73 D N -1.540 118.875 120.400 0.025 0.000 2.440 73 D HA 0.467 5.107 4.640 0.000 0.000 0.239 73 D C 0.454 176.777 176.300 0.038 0.000 1.084 73 D CA -0.198 53.811 54.000 0.015 0.000 0.843 73 D CB 1.346 42.149 40.800 0.004 0.000 1.097 73 D HN -0.071 nan 8.370 nan 0.000 0.531 74 S N 2.748 118.450 115.700 0.004 0.000 2.515 74 S HA -0.014 4.456 4.470 0.000 0.000 0.231 74 S C 1.704 176.310 174.600 0.010 0.000 0.987 74 S CA 0.378 58.578 58.200 -0.001 0.000 0.936 74 S CB 0.059 63.145 63.200 -0.189 0.000 0.766 74 S HN 0.502 nan 8.310 nan 0.000 0.528 75 R N 0.558 121.061 120.500 0.006 0.000 2.153 75 R HA 0.046 4.386 4.340 0.000 0.000 0.218 75 R C 2.563 178.896 176.300 0.055 0.000 1.072 75 R CA 0.876 56.985 56.100 0.014 0.000 0.990 75 R CB -0.456 29.843 30.300 -0.002 0.000 0.889 75 R HN 0.422 nan 8.270 nan 0.000 0.452 76 G N 1.375 110.222 108.800 0.078 0.000 2.404 76 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 76 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 76 G C 1.450 176.474 174.900 0.206 0.000 1.174 76 G CA 0.293 45.471 45.100 0.131 0.000 0.780 76 G HN 0.088 nan 8.290 nan 0.000 0.537 77 L N -0.305 121.042 121.223 0.206 0.000 2.046 77 L HA -0.044 4.296 4.340 0.000 0.000 0.208 77 L C 2.712 179.659 176.870 0.129 0.000 1.077 77 L CA 0.508 55.474 54.840 0.210 0.000 0.747 77 L CB -0.547 41.636 42.059 0.206 0.000 0.896 77 L HN 0.211 nan 8.230 nan 0.000 0.432 78 L N 0.300 121.587 121.223 0.107 0.000 1.989 78 L HA -0.217 4.123 4.340 0.000 0.000 0.211 78 L C 2.796 179.734 176.870 0.113 0.000 1.071 78 L CA 1.792 56.683 54.840 0.085 0.000 0.749 78 L CB -0.543 41.543 42.059 0.044 0.000 0.890 78 L HN 0.092 nan 8.230 nan 0.000 0.431 79 R N -0.642 119.926 120.500 0.112 0.000 2.091 79 R HA -0.229 4.111 4.340 0.000 0.000 0.238 79 R C 2.201 178.605 176.300 0.174 0.000 1.136 79 R CA 1.499 57.690 56.100 0.151 0.000 0.959 79 R CB -0.528 29.846 30.300 0.124 0.000 0.856 79 R HN 0.394 nan 8.270 nan 0.000 0.437 80 E N 1.065 121.340 120.200 0.124 0.000 2.153 80 E HA -0.143 4.207 4.350 0.000 0.000 0.194 80 E C 1.750 178.344 176.600 -0.010 0.000 0.988 80 E CA 1.616 58.034 56.400 0.030 0.000 0.811 80 E CB -0.131 29.514 29.700 -0.091 0.000 0.746 80 E HN 0.346 nan 8.360 nan 0.000 0.466 81 A N -0.355 122.487 122.820 0.037 0.000 1.929 81 A HA -0.069 4.251 4.320 0.000 0.000 0.216 81 A C 2.205 179.834 177.584 0.076 0.000 1.176 81 A CA 1.177 53.233 52.037 0.032 0.000 0.628 81 A CB -0.893 18.140 19.000 0.056 0.000 0.816 81 A HN 0.458 nan 8.150 nan 0.000 0.444 82 F N 0.403 120.354 119.950 0.001 0.000 2.186 82 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 82 F C 2.353 178.164 175.800 0.018 0.000 1.090 82 F CA 1.731 59.739 58.000 0.015 0.000 1.307 82 F CB -0.100 38.911 39.000 0.019 0.000 1.019 82 F HN 0.190 nan 8.300 nan 0.000 0.489 83 R N 0.336 120.832 120.500 -0.008 0.000 2.080 83 R HA -0.222 4.118 4.340 0.000 0.000 0.236 83 R C 2.248 178.454 176.300 -0.157 0.000 1.137 83 R CA 2.260 58.307 56.100 -0.088 0.000 0.943 83 R CB -0.469 29.837 30.300 0.009 0.000 0.846 83 R HN 0.409 nan 8.270 nan 0.000 0.431 84 Q N -0.388 119.347 119.800 -0.107 0.000 2.124 84 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 84 Q C 2.166 178.110 176.000 -0.094 0.000 0.977 84 Q CA 1.574 57.322 55.803 -0.092 0.000 0.850 84 Q CB 0.095 28.788 28.738 -0.076 0.000 0.901 84 Q HN 0.230 nan 8.270 nan 0.000 0.429 85 V N 1.058 120.898 119.914 -0.124 0.000 2.343 85 V HA -0.275 3.845 4.120 0.000 0.000 0.247 85 V C 2.176 178.209 176.094 -0.102 0.000 1.051 85 V CA 1.746 64.004 62.300 -0.070 0.000 1.036 85 V CB -0.445 31.332 31.823 -0.076 0.000 0.654 85 V HN 0.394 nan 8.190 nan 0.000 0.451 86 Q N -0.538 119.061 119.800 -0.335 0.000 2.119 86 Q HA -0.219 4.121 4.340 0.000 0.000 0.201 86 Q C 2.225 178.123 176.000 -0.169 0.000 0.972 86 Q CA 1.400 57.020 55.803 -0.306 0.000 0.847 86 Q CB -0.158 28.311 28.738 -0.448 0.000 0.903 86 Q HN 0.695 nan 8.270 nan 0.000 0.433 87 E N 0.603 120.719 120.200 -0.139 0.000 2.267 87 E HA -0.157 4.193 4.350 0.000 0.000 0.197 87 E C 1.146 177.696 176.600 -0.083 0.000 0.998 87 E CA 0.757 57.101 56.400 -0.093 0.000 0.830 87 E CB 0.088 29.745 29.700 -0.071 0.000 0.751 87 E HN 0.203 nan 8.360 nan 0.000 0.491 88 K N -0.702 119.655 120.400 -0.072 0.000 2.387 88 K HA 0.095 4.415 4.320 0.000 0.000 0.198 88 K C 0.738 177.175 176.600 -0.273 0.000 1.022 88 K CA 0.429 56.665 56.287 -0.085 0.000 1.128 88 K CB 1.054 33.590 32.500 0.061 0.000 0.853 88 K HN 0.194 nan 8.250 nan 0.000 0.523 89 G N 0.940 109.591 108.800 -0.248 0.000 2.141 89 G HA2 -0.270 3.690 3.960 0.000 0.000 0.231 89 G HA3 -0.270 3.690 3.960 0.000 0.000 0.231 89 G C -0.337 174.338 174.900 -0.376 0.000 0.984 89 G CA -0.167 44.740 45.100 -0.323 0.000 0.660 89 G HN 0.268 nan 8.290 nan 0.000 0.525 90 Y N 0.588 120.841 120.300 -0.078 0.000 2.453 90 Y HA 0.666 5.216 4.550 -0.000 0.000 0.326 90 Y C 0.721 176.585 175.900 -0.060 0.000 1.186 90 Y CA -0.258 57.811 58.100 -0.052 0.000 1.200 90 Y CB 1.537 39.974 38.460 -0.039 0.000 1.247 90 Y HN 0.329 nan 8.280 nan 0.000 0.482 91 K N 0.334 120.865 120.400 0.219 0.000 2.480 91 K HA 0.641 4.961 4.320 0.000 0.000 0.258 91 K C -1.720 175.027 176.600 0.246 0.000 0.990 91 K CA -1.002 55.427 56.287 0.236 0.000 0.857 91 K CB 1.640 34.251 32.500 0.186 0.000 1.384 91 K HN 0.421 nan 8.250 nan 0.000 0.446 92 I N 2.147 122.882 120.570 0.275 0.000 2.556 92 I HA 0.109 4.279 4.170 0.000 0.000 0.284 92 I C 1.245 177.425 176.117 0.105 0.000 1.114 92 I CA 0.581 61.981 61.300 0.167 0.000 1.418 92 I CB 1.344 39.417 38.000 0.122 0.000 1.394 92 I HN 0.976 nan 8.210 nan 0.000 0.552 93 G N 5.553 114.399 108.800 0.077 0.000 2.508 93 G HA2 0.037 3.997 3.960 0.000 0.000 0.212 93 G HA3 0.037 3.997 3.960 0.000 0.000 0.212 93 G C 0.284 175.208 174.900 0.040 0.000 1.206 93 G CA 0.410 45.544 45.100 0.057 0.000 0.822 93 G HN 0.685 nan 8.290 nan 0.000 0.550 94 N N -1.491 117.229 118.700 0.033 0.000 3.265 94 N HA 0.338 5.078 4.740 0.000 0.000 0.235 94 N C -1.427 174.094 175.510 0.018 0.000 1.343 94 N CA -0.033 53.030 53.050 0.022 0.000 0.904 94 N CB 1.857 40.355 38.487 0.018 0.000 1.492 94 N HN 0.718 nan 8.380 nan 0.000 0.504 95 V N -2.120 117.801 119.914 0.012 0.000 2.962 95 V HA 0.793 4.913 4.120 0.000 0.000 0.313 95 V C -1.439 174.660 176.094 0.008 0.000 1.099 95 V CA -0.605 61.700 62.300 0.009 0.000 0.971 95 V CB 1.917 33.743 31.823 0.005 0.000 1.028 95 V HN 0.862 nan 8.190 nan 0.000 0.430 96 D N 1.954 122.360 120.400 0.010 0.000 2.863 96 D HA 0.634 5.274 4.640 0.000 0.000 0.245 96 D C -1.159 175.147 176.300 0.010 0.000 1.211 96 D CA -0.229 53.778 54.000 0.011 0.000 0.888 96 D CB 1.834 42.645 40.800 0.017 0.000 1.483 96 D HN 0.764 nan 8.370 nan 0.000 0.533 97 I N 2.119 122.694 120.570 0.008 0.000 2.474 97 I HA 0.347 4.517 4.170 0.000 0.000 0.294 97 I C -0.202 175.925 176.117 0.016 0.000 1.005 97 I CA -0.589 60.715 61.300 0.007 0.000 1.113 97 I CB 2.389 40.388 38.000 -0.002 0.000 1.289 97 I HN 0.193 nan 8.210 nan 0.000 0.436 98 T N 6.753 121.322 114.554 0.026 0.000 2.912 98 T HA 0.519 4.869 4.350 0.000 0.000 0.326 98 T C -0.076 174.647 174.700 0.037 0.000 1.080 98 T CA -0.323 61.798 62.100 0.035 0.000 1.000 98 T CB 0.335 69.232 68.868 0.048 0.000 1.008 98 T HN 0.244 nan 8.240 nan 0.000 0.473 99 I N 3.774 124.361 120.570 0.027 0.000 2.441 99 I HA 0.330 4.500 4.170 0.000 0.000 0.287 99 I C 0.119 176.254 176.117 0.030 0.000 1.049 99 I CA -0.331 60.984 61.300 0.025 0.000 1.381 99 I CB 0.754 38.767 38.000 0.022 0.000 1.409 99 I HN 0.477 nan 8.210 nan 0.000 0.523 100 I N 6.746 127.334 120.570 0.030 0.000 2.371 100 I HA 0.585 4.755 4.170 0.000 0.000 0.282 100 I C -0.045 176.076 176.117 0.005 0.000 1.031 100 I CA -0.122 61.188 61.300 0.017 0.000 1.180 100 I CB 0.908 38.924 38.000 0.025 0.000 1.336 100 I HN 0.647 nan 8.210 nan 0.000 0.467 101 A N 4.543 127.372 122.820 0.015 0.000 2.549 101 A HA 0.567 4.887 4.320 0.000 0.000 0.297 101 A C -0.684 176.922 177.584 0.036 0.000 1.061 101 A CA -0.599 51.461 52.037 0.038 0.000 0.690 101 A CB 1.791 20.837 19.000 0.077 0.000 1.287 101 A HN 0.498 nan 8.150 nan 0.000 0.402 102 Q N 0.827 120.658 119.800 0.051 0.000 3.247 102 Q HA 0.586 4.926 4.340 0.000 0.000 0.326 102 Q C -0.191 175.846 176.000 0.061 0.000 1.402 102 Q CA 0.712 56.542 55.803 0.045 0.000 0.994 102 Q CB -0.409 28.358 28.738 0.048 0.000 1.647 102 Q HN 1.089 nan 8.270 nan 0.000 0.523 103 A N 1.567 124.420 122.820 0.054 0.000 2.485 103 A HA 0.855 5.175 4.320 0.000 0.000 0.292 103 A C -2.165 175.443 177.584 0.041 0.000 1.147 103 A CA -0.969 51.100 52.037 0.053 0.000 0.750 103 A CB 0.950 19.989 19.000 0.065 0.000 1.331 103 A HN 0.507 nan 8.150 nan 0.000 0.419 104 P HA 0.396 nan 4.420 nan 0.000 0.187 104 P C 0.724 178.048 177.300 0.040 0.000 1.106 104 P CA 0.759 63.879 63.100 0.034 0.000 0.793 104 P CB -0.371 31.346 31.700 0.028 0.000 0.787 108 P HA -0.022 nan 4.420 nan 0.000 0.222 108 P C 0.552 177.676 177.300 -0.294 0.000 1.147 108 P CA 1.147 64.102 63.100 -0.242 0.000 0.790 108 P CB 0.090 31.573 31.700 -0.362 0.000 0.780 109 H N -2.053 117.014 119.070 -0.005 0.000 2.595 109 H HA 0.146 4.702 4.556 0.000 0.000 0.265 109 H C 1.862 177.185 175.328 -0.008 0.000 0.953 109 H CA 0.122 56.166 56.048 -0.007 0.000 1.197 109 H CB 0.073 29.831 29.762 -0.006 0.000 1.438 109 H HN 0.063 nan 8.280 nan 0.000 0.531 110 I N 1.528 122.149 120.570 0.085 0.000 2.099 110 I HA -0.253 3.917 4.170 0.000 0.000 0.239 110 I C 1.845 177.978 176.117 0.027 0.000 1.066 110 I CA 1.346 62.675 61.300 0.048 0.000 1.324 110 I CB -0.816 37.200 38.000 0.027 0.000 1.037 110 I HN 0.098 nan 8.210 nan 0.000 0.401 111 D N 1.048 121.456 120.400 0.013 0.000 2.158 111 D HA -0.071 4.569 4.640 0.000 0.000 0.197 111 D C 1.289 177.594 176.300 0.008 0.000 0.995 111 D CA 1.092 55.094 54.000 0.004 0.000 0.846 111 D CB -0.211 40.585 40.800 -0.006 0.000 0.941 111 D HN 0.350 nan 8.370 nan 0.000 0.456 115 A N 2.096 124.907 122.820 -0.016 0.000 1.873 115 A HA -0.123 4.197 4.320 0.000 0.000 0.215 115 A C 1.789 179.355 177.584 -0.029 0.000 1.186 115 A CA 1.522 53.547 52.037 -0.021 0.000 0.616 115 A CB -0.297 18.695 19.000 -0.013 0.000 0.823 115 A HN 0.178 nan 8.150 nan 0.000 0.442 116 K N -0.456 119.929 120.400 -0.025 0.000 2.063 116 K HA -0.103 4.217 4.320 0.000 0.000 0.208 116 K C 1.821 178.393 176.600 -0.046 0.000 1.048 116 K CA 1.660 57.928 56.287 -0.031 0.000 0.928 116 K CB -0.416 32.069 32.500 -0.026 0.000 0.713 116 K HN 0.542 nan 8.250 nan 0.000 0.442 117 I N 1.010 121.552 120.570 -0.047 0.000 2.202 117 I HA -0.263 3.907 4.170 0.000 0.000 0.242 117 I C 2.557 178.621 176.117 -0.089 0.000 1.091 117 I CA 1.059 62.322 61.300 -0.062 0.000 1.368 117 I CB -0.427 37.545 38.000 -0.047 0.000 1.058 117 I HN 0.139 nan 8.210 nan 0.000 0.410 118 A N 0.401 123.177 122.820 -0.073 0.000 1.917 118 A HA -0.307 4.013 4.320 0.000 0.000 0.219 118 A C 2.335 179.851 177.584 -0.113 0.000 1.182 118 A CA 2.231 54.216 52.037 -0.086 0.000 0.633 118 A CB -0.749 18.219 19.000 -0.055 0.000 0.819 118 A HN 0.545 nan 8.150 nan 0.000 0.448 119 E N -0.329 119.818 120.200 -0.089 0.000 2.051 119 E HA -0.237 4.113 4.350 0.000 0.000 0.192 119 E C 1.127 177.651 176.600 -0.128 0.000 0.991 119 E CA 1.418 57.766 56.400 -0.087 0.000 0.799 119 E CB -0.179 29.489 29.700 -0.053 0.000 0.748 119 E HN 0.547 nan 8.360 nan 0.000 0.449 120 D N 0.197 120.518 120.400 -0.132 0.000 2.264 120 D HA -0.086 4.554 4.640 0.000 0.000 0.208 120 D C 1.611 177.697 176.300 -0.356 0.000 0.966 120 D CA 0.726 54.634 54.000 -0.153 0.000 0.864 120 D CB 0.126 40.874 40.800 -0.086 0.000 0.933 120 D HN 0.311 nan 8.370 nan 0.000 0.499 121 L N -0.062 120.882 121.223 -0.465 0.000 2.640 121 L HA 0.141 4.481 4.340 0.000 0.000 0.230 121 L C 0.047 176.335 176.870 -0.970 0.000 1.123 121 L CA -0.029 54.254 54.840 -0.927 0.000 0.900 121 L CB -0.104 41.679 42.059 -0.460 0.000 1.146 121 L HN -0.147 nan 8.230 nan 0.000 0.484 122 Q N 0.283 119.774 119.800 -0.515 0.000 2.435 122 Q HA -0.229 4.111 4.340 0.000 0.000 0.312 122 Q C -0.085 175.830 176.000 -0.142 0.000 1.333 122 Q CA 0.645 56.300 55.803 -0.247 0.000 0.883 122 Q CB -1.973 26.686 28.738 -0.132 0.000 1.170 122 Q HN 0.739 nan 8.270 nan 0.000 0.443 123 C N -3.246 115.974 119.300 -0.134 0.000 3.259 123 C HA 0.778 5.238 4.460 0.000 0.000 0.328 123 C C -0.055 174.907 174.990 -0.046 0.000 1.425 123 C CA -1.103 57.879 59.018 -0.061 0.000 1.465 123 C CB 1.898 29.605 27.740 -0.055 0.000 1.890 123 C HN 0.392 nan 8.230 nan 0.000 0.450 124 D N -0.224 120.162 120.400 -0.023 0.000 2.283 124 D HA 0.221 4.861 4.640 0.000 0.000 0.248 124 D C 0.827 177.115 176.300 -0.021 0.000 1.072 124 D CA -0.690 53.300 54.000 -0.018 0.000 0.929 124 D CB 0.956 41.752 40.800 -0.006 0.000 1.182 124 D HN 0.672 nan 8.370 nan 0.000 0.433 125 I N 1.797 122.356 120.570 -0.019 0.000 2.454 125 I HA -0.166 4.004 4.170 0.000 0.000 0.254 125 I C 1.644 177.754 176.117 -0.011 0.000 1.156 125 I CA 0.974 62.263 61.300 -0.018 0.000 1.433 125 I CB 0.166 38.157 38.000 -0.015 0.000 1.082 125 I HN 0.428 nan 8.210 nan 0.000 0.432 126 E N 0.842 121.038 120.200 -0.007 0.000 2.409 126 E HA -0.223 4.127 4.350 0.000 0.000 0.198 126 E C 1.541 178.141 176.600 -0.001 0.000 1.024 126 E CA 1.000 57.398 56.400 -0.003 0.000 0.861 126 E CB 0.071 29.770 29.700 -0.000 0.000 0.788 126 E HN 0.669 nan 8.360 nan 0.000 0.521 127 Q N -0.670 119.128 119.800 -0.003 0.000 2.282 127 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 127 Q C -0.490 175.508 176.000 -0.003 0.000 0.878 127 Q CA -0.104 55.700 55.803 0.001 0.000 0.944 127 Q CB 1.441 30.181 28.738 0.003 0.000 1.100 127 Q HN -0.078 nan 8.270 nan 0.000 0.509 128 V N 1.419 121.329 119.914 -0.008 0.000 2.444 128 V HA 0.328 4.448 4.120 0.000 0.000 0.294 128 V C -0.842 175.249 176.094 -0.005 0.000 1.022 128 V CA -1.005 61.289 62.300 -0.010 0.000 0.850 128 V CB 1.616 33.427 31.823 -0.020 0.000 0.992 128 V HN 0.124 nan 8.190 nan 0.000 0.426 129 N N 3.256 121.955 118.700 -0.001 0.000 2.314 129 N HA 0.776 5.516 4.740 0.000 0.000 0.304 129 N C -1.437 174.075 175.510 0.003 0.000 1.073 129 N CA -0.354 52.698 53.050 0.002 0.000 0.822 129 N CB 2.161 40.651 38.487 0.006 0.000 1.280 129 N HN 0.400 nan 8.380 nan 0.000 0.489 130 V N 2.543 122.460 119.914 0.005 0.000 2.760 130 V HA 0.553 4.673 4.120 0.000 0.000 0.309 130 V C -0.725 175.377 176.094 0.012 0.000 1.077 130 V CA -0.776 61.529 62.300 0.008 0.000 0.910 130 V CB 1.739 33.566 31.823 0.006 0.000 1.008 130 V HN 0.850 nan 8.190 nan 0.000 0.424 131 K N 2.993 123.402 120.400 0.015 0.000 2.509 131 K HA 0.979 5.299 4.320 0.000 0.000 0.266 131 K C -1.245 175.367 176.600 0.021 0.000 0.987 131 K CA -0.865 55.432 56.287 0.017 0.000 0.868 131 K CB 2.831 35.340 32.500 0.016 0.000 1.421 131 K HN 0.836 nan 8.250 nan 0.000 0.444 132 A N 0.860 123.693 122.820 0.022 0.000 2.393 132 A HA 0.679 4.999 4.320 0.000 0.000 0.306 132 A C -1.042 176.555 177.584 0.021 0.000 1.050 132 A CA -0.592 51.460 52.037 0.025 0.000 0.724 132 A CB 2.091 21.109 19.000 0.031 0.000 1.248 132 A HN 0.737 nan 8.150 nan 0.000 0.424 133 T N 0.023 114.589 114.554 0.019 0.000 2.865 133 T HA 0.825 5.175 4.350 0.000 0.000 0.294 133 T C -0.113 174.591 174.700 0.008 0.000 1.119 133 T CA 0.360 62.468 62.100 0.013 0.000 1.007 133 T CB 1.702 70.576 68.868 0.011 0.000 1.225 133 T HN 1.571 nan 8.240 nan 0.000 0.515 134 T N -1.376 113.178 114.554 0.000 0.000 2.926 134 T HA 0.552 4.902 4.350 0.000 0.000 0.289 134 T C 0.765 175.451 174.700 -0.024 0.000 1.054 134 T CA 0.000 62.095 62.100 -0.010 0.000 1.015 134 T CB 1.238 70.105 68.868 -0.002 0.000 1.167 134 T HN 0.702 nan 8.240 nan 0.000 0.526 135 T N -2.082 112.447 114.554 -0.042 0.000 3.186 135 T HA 0.307 4.657 4.350 0.000 0.000 0.257 135 T C 0.138 174.815 174.700 -0.038 0.000 1.029 135 T CA -0.357 61.711 62.100 -0.054 0.000 0.916 135 T CB -0.907 67.902 68.868 -0.099 0.000 1.041 135 T HN 0.883 nan 8.240 nan 0.000 0.562 136 E N 1.279 121.466 120.200 -0.023 0.000 2.252 136 E HA -0.236 4.114 4.350 0.000 0.000 0.218 136 E C 0.240 176.832 176.600 -0.013 0.000 1.253 136 E CA 0.244 56.636 56.400 -0.013 0.000 0.705 136 E CB -1.391 28.302 29.700 -0.012 0.000 1.172 136 E HN 0.521 nan 8.360 nan 0.000 0.369 137 K N -2.137 118.255 120.400 -0.013 0.000 3.500 137 K HA -0.195 4.125 4.320 0.000 0.000 0.313 137 K C -0.102 176.489 176.600 -0.016 0.000 1.338 137 K CA 1.419 57.702 56.287 -0.008 0.000 0.963 137 K CB -0.860 31.641 32.500 0.001 0.000 1.267 137 K HN 0.427 nan 8.250 nan 0.000 0.448 138 L N -0.162 121.042 121.223 -0.033 0.000 2.352 138 L HA 0.668 5.008 4.340 0.000 0.000 0.269 138 L C 1.307 178.132 176.870 -0.074 0.000 1.034 138 L CA -0.207 54.609 54.840 -0.039 0.000 0.806 138 L CB 1.386 43.423 42.059 -0.037 0.000 1.244 138 L HN 0.326 nan 8.230 nan 0.000 0.447 139 G N 0.951 109.718 108.800 -0.055 0.000 2.796 139 G HA2 -0.338 3.622 3.960 0.000 0.000 0.226 139 G HA3 -0.338 3.622 3.960 0.000 0.000 0.226 139 G C 0.055 174.917 174.900 -0.063 0.000 1.381 139 G CA 0.399 45.449 45.100 -0.083 0.000 0.867 139 G HN 0.838 nan 8.290 nan 0.000 0.552 140 F N -0.678 119.260 119.950 -0.019 0.000 2.293 140 F HA 0.056 4.583 4.527 0.000 0.000 0.300 140 F C 2.657 178.419 175.800 -0.063 0.000 1.086 140 F CA 2.141 60.113 58.000 -0.046 0.000 1.375 140 F CB -1.315 37.643 39.000 -0.070 0.000 1.045 140 F HN 0.761 nan 8.300 nan 0.000 0.516 141 T N -2.222 112.057 114.554 -0.460 0.000 2.896 141 T HA 0.113 4.463 4.350 0.000 0.000 0.263 141 T C 2.252 176.900 174.700 -0.088 0.000 1.050 141 T CA 0.830 62.791 62.100 -0.231 0.000 1.140 141 T CB -1.297 67.374 68.868 -0.328 0.000 0.877 141 T HN 0.382 nan 8.240 nan 0.000 0.457 142 G N 1.396 110.131 108.800 -0.109 0.000 2.422 142 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 142 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 142 G C 1.802 176.707 174.900 0.008 0.000 1.146 142 G CA 0.013 45.089 45.100 -0.040 0.000 0.769 142 G HN 0.485 nan 8.290 nan 0.000 0.547 143 R N 0.029 120.544 120.500 0.024 0.000 2.313 143 R HA 0.100 4.440 4.340 0.000 0.000 0.199 143 R C 0.433 176.786 176.300 0.089 0.000 0.958 143 R CA 0.236 56.368 56.100 0.054 0.000 1.047 143 R CB -0.012 30.325 30.300 0.062 0.000 0.955 143 R HN 0.429 nan 8.270 nan 0.000 0.481 144 Q N -0.381 119.481 119.800 0.104 0.000 2.478 144 Q HA -0.218 4.122 4.340 0.000 0.000 0.286 144 Q C -0.259 175.894 176.000 0.255 0.000 1.299 144 Q CA 0.788 56.713 55.803 0.205 0.000 0.826 144 Q CB -1.350 27.512 28.738 0.208 0.000 1.199 144 Q HN 0.529 nan 8.270 nan 0.000 0.451 145 E N -0.591 119.655 120.200 0.075 0.000 2.452 145 E HA 0.255 4.605 4.350 0.000 0.000 0.197 145 E C 1.008 177.289 176.600 -0.532 0.000 1.022 145 E CA 0.608 56.995 56.400 -0.023 0.000 0.890 145 E CB 0.812 30.521 29.700 0.016 0.000 0.918 145 E HN 0.516 nan 8.360 nan 0.000 0.496 146 G N 1.129 109.448 108.800 -0.802 0.000 2.341 146 G HA2 0.445 4.405 3.960 0.000 0.000 0.299 146 G HA3 0.445 4.405 3.960 0.000 0.000 0.299 146 G C -1.683 172.880 174.900 -0.561 0.000 1.274 146 G CA -0.746 43.558 45.100 -1.327 0.000 0.853 146 G HN 0.111 nan 8.290 nan 0.000 0.493 147 I N -3.060 117.347 120.570 -0.271 0.000 3.074 147 I HA 0.969 5.139 4.170 0.000 0.000 0.310 147 I C -0.210 175.933 176.117 0.044 0.000 1.153 147 I CA -1.313 59.982 61.300 -0.008 0.000 0.993 147 I CB 2.046 40.105 38.000 0.098 0.000 1.237 147 I HN 1.268 nan 8.210 nan 0.000 0.443 148 A N 2.128 124.963 122.820 0.025 0.000 2.530 148 A HA 0.917 5.237 4.320 0.000 0.000 0.288 148 A C -1.487 176.057 177.584 -0.066 0.000 1.172 148 A CA -0.605 51.395 52.037 -0.061 0.000 0.733 148 A CB 1.711 20.723 19.000 0.019 0.000 1.320 148 A HN 1.107 nan 8.150 nan 0.000 0.419 149 C N -0.363 118.836 119.300 -0.168 0.000 3.090 149 C HA 0.740 5.200 4.460 0.000 0.000 0.347 149 C C -1.080 173.913 174.990 0.006 0.000 1.147 149 C CA -0.225 58.764 59.018 -0.049 0.000 1.305 149 C CB 0.936 28.644 27.740 -0.055 0.000 1.692 149 C HN 1.051 nan 8.230 nan 0.000 0.506 150 E N 2.126 122.393 120.200 0.112 0.000 2.277 150 E HA 0.846 5.196 4.350 0.000 0.000 0.266 150 E C -0.889 175.720 176.600 0.015 0.000 0.901 150 E CA -0.398 56.091 56.400 0.148 0.000 0.782 150 E CB 2.074 31.926 29.700 0.253 0.000 1.228 150 E HN 1.089 nan 8.360 nan 0.000 0.424 151 A N 1.818 124.584 122.820 -0.089 0.000 2.574 151 A HA 0.624 4.944 4.320 0.000 0.000 0.297 151 A C -1.345 176.191 177.584 -0.080 0.000 1.062 151 A CA -0.610 51.389 52.037 -0.064 0.000 0.686 151 A CB 1.353 20.320 19.000 -0.054 0.000 1.285 151 A HN 0.525 nan 8.150 nan 0.000 0.403 152 V N -1.509 118.402 119.914 -0.004 0.000 2.823 152 V HA 1.022 5.142 4.120 0.000 0.000 0.312 152 V C -0.123 175.981 176.094 0.018 0.000 1.072 152 V CA -0.257 62.061 62.300 0.031 0.000 0.937 152 V CB 1.154 33.016 31.823 0.065 0.000 1.013 152 V HN 2.308 nan 8.190 nan 0.000 0.430 153 A N 3.691 126.522 122.820 0.019 0.000 2.515 153 A HA 0.926 5.246 4.320 0.000 0.000 0.298 153 A C -1.607 175.978 177.584 0.003 0.000 1.059 153 A CA -0.670 51.373 52.037 0.010 0.000 0.698 153 A CB 1.942 20.946 19.000 0.007 0.000 1.289 153 A HN 1.364 nan 8.150 nan 0.000 0.404 154 L N 1.836 123.062 121.223 0.004 0.000 2.349 154 L HA 0.650 4.990 4.340 0.000 0.000 0.278 154 L C -1.099 175.770 176.870 -0.002 0.000 0.996 154 L CA -0.164 54.674 54.840 -0.003 0.000 0.825 154 L CB 1.293 43.360 42.059 0.012 0.000 1.243 154 L HN 0.685 nan 8.230 nan 0.000 0.412 155 L N 5.518 126.713 121.223 -0.046 0.000 2.334 155 L HA 0.624 4.964 4.340 0.000 0.000 0.275 155 L C -0.555 176.354 176.870 0.065 0.000 1.036 155 L CA -0.635 54.183 54.840 -0.036 0.000 0.807 155 L CB 1.866 43.758 42.059 -0.279 0.000 1.231 155 L HN 0.527 nan 8.230 nan 0.000 0.438 156 I N 1.479 122.163 120.570 0.188 0.000 2.828 156 I HA 0.410 4.580 4.170 0.000 0.000 0.302 156 I C -0.420 175.862 176.117 0.276 0.000 1.101 156 I CA -1.077 60.352 61.300 0.216 0.000 1.031 156 I CB 2.246 40.319 38.000 0.120 0.000 1.231 156 I HN 0.437 nan 8.210 nan 0.000 0.427 157 R N 3.914 124.514 120.500 0.167 0.000 2.316 157 R HA 0.164 4.504 4.340 0.000 0.000 0.314 157 R C -0.224 176.082 176.300 0.011 0.000 1.069 157 R CA -0.226 55.877 56.100 0.005 0.000 0.959 157 R CB 0.740 31.000 30.300 -0.065 0.000 0.987 157 R HN 0.655 nan 8.270 nan 0.000 0.446 158 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 158 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 158 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481