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 1vql_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 1.801 117.495 115.700 -0.010 0.000 2.707 2 S HA 0.505 4.975 4.470 -0.000 0.000 0.276 2 S C 1.404 175.994 174.600 -0.017 0.000 1.179 2 S CA -0.784 57.410 58.200 -0.010 0.000 0.992 2 S CB 1.587 64.784 63.200 -0.006 0.000 1.030 2 S HN 0.808 nan 8.310 nan 0.000 0.554 3 K N 0.823 121.214 120.400 -0.016 0.000 2.057 3 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 3 K C 2.066 178.643 176.600 -0.038 0.000 1.049 3 K CA 1.326 57.598 56.287 -0.025 0.000 0.931 3 K CB -0.316 32.174 32.500 -0.016 0.000 0.714 3 K HN 0.639 nan 8.250 nan 0.000 0.440 4 K N 0.683 121.070 120.400 -0.022 0.000 2.020 4 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 4 K C 2.069 178.646 176.600 -0.038 0.000 1.050 4 K CA 1.833 58.108 56.287 -0.019 0.000 0.929 4 K CB -0.112 32.394 32.500 0.010 0.000 0.714 4 K HN -0.060 nan 8.250 nan 0.000 0.443 5 K N 1.078 121.463 120.400 -0.025 0.000 2.442 5 K HA -0.091 4.229 4.320 -0.000 0.000 0.198 5 K C 1.364 177.938 176.600 -0.043 0.000 1.044 5 K CA 1.210 57.482 56.287 -0.024 0.000 0.948 5 K CB 0.106 32.598 32.500 -0.014 0.000 0.762 5 K HN 0.063 nan 8.250 nan 0.000 0.472 6 R N -0.701 119.761 120.500 -0.063 0.000 2.362 6 R HA 0.103 4.443 4.340 -0.000 0.000 0.227 6 R C 1.166 177.392 176.300 -0.123 0.000 0.905 6 R CA -0.003 56.054 56.100 -0.072 0.000 1.067 6 R CB 0.367 30.634 30.300 -0.054 0.000 1.078 6 R HN 0.179 nan 8.270 nan 0.000 0.516 7 Q N 0.583 120.255 119.800 -0.213 0.000 2.230 7 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 7 Q C 0.426 176.222 176.000 -0.341 0.000 0.963 7 Q CA 0.758 56.297 55.803 -0.438 0.000 0.866 7 Q CB 0.045 28.203 28.738 -0.967 0.000 0.931 7 Q HN 0.074 nan 8.270 nan 0.000 0.452 8 R N 0.553 120.967 120.500 -0.144 0.000 2.480 8 R HA 0.134 4.474 4.340 -0.000 0.000 0.303 8 R C 0.931 177.223 176.300 -0.013 0.000 0.985 8 R CA 1.063 57.154 56.100 -0.014 0.000 1.051 8 R CB -0.131 30.176 30.300 0.012 0.000 0.935 8 R HN 0.492 nan 8.270 nan 0.000 0.410 9 G N 1.175 109.988 108.800 0.022 0.000 2.238 9 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.217 9 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.217 9 G C 0.826 175.733 174.900 0.012 0.000 0.996 9 G CA 0.398 45.505 45.100 0.013 0.000 0.632 9 G HN 0.602 nan 8.290 nan 0.000 0.503 10 S N 0.261 115.964 115.700 0.004 0.000 2.489 10 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 10 S C 1.647 176.283 174.600 0.061 0.000 0.995 10 S CA 1.429 59.635 58.200 0.010 0.000 0.934 10 S CB 0.169 63.344 63.200 -0.041 0.000 0.771 10 S HN 1.631 nan 8.310 nan 0.000 0.522 11 R N 0.048 120.614 120.500 0.110 0.000 1.242 11 R HA -0.265 4.075 4.340 -0.000 0.000 0.031 11 R C 1.305 177.696 176.300 0.152 0.000 0.958 11 R CA 2.553 58.715 56.100 0.103 0.000 1.982 11 R CB -2.635 27.686 30.300 0.035 0.000 0.179 11 R HN 0.658 nan 8.270 nan 0.000 0.729 12 T N -2.139 112.497 114.554 0.137 0.000 3.107 12 T HA 0.155 4.505 4.350 -0.000 0.000 0.249 12 T C 0.479 175.307 174.700 0.213 0.000 1.096 12 T CA 0.661 62.844 62.100 0.138 0.000 1.012 12 T CB -0.329 68.595 68.868 0.094 0.000 0.977 12 T HN 0.618 nan 8.240 nan 0.000 0.527 13 H N 1.199 120.280 119.070 0.018 0.000 2.594 13 H HA -0.222 4.334 4.556 -0.000 0.000 0.316 13 H C 1.550 176.891 175.328 0.021 0.000 1.107 13 H CA 0.501 56.559 56.048 0.017 0.000 1.133 13 H CB -1.596 28.177 29.762 0.018 0.000 1.459 13 H HN 0.819 nan 8.280 nan 0.000 0.411 14 G N -1.395 107.460 108.800 0.091 0.000 2.184 14 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 14 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 14 G C 1.213 176.159 174.900 0.076 0.000 0.975 14 G CA 0.528 45.666 45.100 0.064 0.000 0.642 14 G HN 0.801 nan 8.290 nan 0.000 0.536 15 G N -0.298 108.557 108.800 0.091 0.000 2.744 15 G HA2 0.512 4.472 3.960 -0.000 0.000 0.211 15 G HA3 0.512 4.472 3.960 -0.000 0.000 0.211 15 G C 1.606 176.545 174.900 0.065 0.000 1.143 15 G CA 1.574 46.723 45.100 0.082 0.000 0.788 15 G HN 2.110 nan 8.290 nan 0.000 0.534 16 G N -0.302 108.534 108.800 0.060 0.000 2.499 16 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.232 16 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.232 16 G C 0.392 175.324 174.900 0.053 0.000 1.251 16 G CA 0.261 45.391 45.100 0.051 0.000 0.917 16 G HN 1.249 nan 8.290 nan 0.000 0.580 17 S N 0.740 116.470 115.700 0.049 0.000 2.558 17 S HA 0.175 4.645 4.470 -0.000 0.000 0.293 17 S C 1.749 176.399 174.600 0.083 0.000 1.292 17 S CA 0.964 59.210 58.200 0.076 0.000 1.063 17 S CB 0.310 63.542 63.200 0.054 0.000 0.831 17 S HN 1.817 nan 8.310 nan 0.000 0.499 18 H N 4.070 123.124 119.070 -0.026 0.000 2.568 18 H HA 0.109 4.665 4.556 -0.000 0.000 0.281 18 H C 0.854 176.146 175.328 -0.061 0.000 1.028 18 H CA 1.094 57.119 56.048 -0.039 0.000 1.199 18 H CB -0.144 29.603 29.762 -0.026 0.000 1.352 18 H HN 0.707 nan 8.280 nan 0.000 0.605 19 K N 0.035 120.227 120.400 -0.348 0.000 2.393 19 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 19 K C 1.289 177.728 176.600 -0.267 0.000 1.026 19 K CA 0.010 56.064 56.287 -0.388 0.000 1.064 19 K CB 0.456 32.809 32.500 -0.245 0.000 0.833 19 K HN 0.220 nan 8.250 nan 0.000 0.521 20 N N 1.554 120.098 118.700 -0.260 0.000 2.083 20 N HA -0.073 4.667 4.740 -0.000 0.000 0.190 20 N C 0.401 175.426 175.510 -0.808 0.000 1.047 20 N CA 0.958 53.741 53.050 -0.445 0.000 0.845 20 N CB -0.061 38.228 38.487 -0.330 0.000 1.025 20 N HN 0.027 nan 8.380 nan 0.000 0.428 21 R N 1.953 122.123 120.500 -0.550 0.000 2.605 21 R HA 0.152 4.492 4.340 -0.000 0.000 0.271 21 R C 0.607 176.795 176.300 -0.187 0.000 1.418 21 R CA 0.244 56.133 56.100 -0.352 0.000 1.102 21 R CB 0.331 30.560 30.300 -0.119 0.000 1.131 21 R HN 0.245 nan 8.270 nan 0.000 0.554 22 R N 0.018 120.424 120.500 -0.157 0.000 2.845 22 R HA 0.388 4.728 4.340 -0.000 0.000 0.112 22 R C 1.013 177.309 176.300 -0.007 0.000 1.012 22 R CA -0.535 55.519 56.100 -0.076 0.000 0.744 22 R CB -0.140 30.107 30.300 -0.089 0.000 0.926 22 R HN 0.446 nan 8.270 nan 0.000 0.376 23 G N -0.361 108.442 108.800 0.006 0.000 2.504 23 G HA2 0.281 4.241 3.960 -0.000 0.000 0.257 23 G HA3 0.281 4.241 3.960 -0.000 0.000 0.257 23 G C 0.592 175.527 174.900 0.059 0.000 1.451 23 G CA 0.247 45.363 45.100 0.026 0.000 1.059 23 G HN 0.502 nan 8.290 nan 0.000 0.550 24 A N -0.930 121.919 122.820 0.049 0.000 2.216 24 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 24 A C 2.380 180.006 177.584 0.069 0.000 1.160 24 A CA 1.782 53.853 52.037 0.058 0.000 0.725 24 A CB -0.753 18.273 19.000 0.044 0.000 0.784 24 A HN 0.912 nan 8.150 nan 0.000 0.472 25 G N -1.231 107.609 108.800 0.067 0.000 2.432 25 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 25 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 25 G C 1.408 176.375 174.900 0.112 0.000 1.135 25 G CA 1.182 46.320 45.100 0.063 0.000 0.767 25 G HN 0.709 nan 8.290 nan 0.000 0.550 26 H N 0.659 119.733 119.070 0.007 0.000 2.545 26 H HA 0.151 4.707 4.556 -0.000 0.000 0.282 26 H C 2.151 177.494 175.328 0.025 0.000 1.020 26 H CA 0.713 56.767 56.048 0.010 0.000 1.243 26 H CB 0.123 29.886 29.762 0.002 0.000 1.377 26 H HN 0.321 nan 8.280 nan 0.000 0.581 27 R N -1.378 119.137 120.500 0.025 0.000 2.508 27 R HA 0.232 4.572 4.340 -0.000 0.000 0.300 27 R C 0.829 177.161 176.300 0.054 0.000 0.970 27 R CA 0.397 56.486 56.100 -0.017 0.000 1.102 27 R CB 0.764 31.068 30.300 0.006 0.000 1.246 27 R HN 0.300 nan 8.270 nan 0.000 0.539 28 G N 1.318 110.172 108.800 0.091 0.000 2.198 28 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 28 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 28 G C 0.391 175.433 174.900 0.236 0.000 1.025 28 G CA 0.236 45.450 45.100 0.189 0.000 0.769 28 G HN 0.768 nan 8.290 nan 0.000 0.507 29 G N -1.973 106.900 108.800 0.122 0.000 2.587 29 G HA2 0.250 4.210 3.960 -0.000 0.000 0.686 29 G HA3 0.250 4.210 3.960 -0.000 0.000 0.686 29 G C -0.357 174.585 174.900 0.070 0.000 1.236 29 G CA -0.139 45.022 45.100 0.101 0.000 0.820 29 G HN 0.868 nan 8.290 nan 0.000 0.645 30 R N 0.559 121.090 120.500 0.052 0.000 2.441 30 R HA 0.575 4.915 4.340 -0.000 0.000 0.284 30 R C 1.437 177.757 176.300 0.034 0.000 1.070 30 R CA 0.783 56.906 56.100 0.038 0.000 1.047 30 R CB 0.971 31.289 30.300 0.030 0.000 1.016 30 R HN 2.321 nan 8.270 nan 0.000 0.477 31 G N 2.225 111.043 108.800 0.030 0.000 2.583 31 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.292 31 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.292 31 G C -0.134 174.789 174.900 0.038 0.000 1.203 31 G CA 0.308 45.426 45.100 0.030 0.000 0.987 31 G HN 0.687 nan 8.290 nan 0.000 0.554 32 D N 2.500 122.926 120.400 0.043 0.000 2.519 32 D HA 0.460 5.100 4.640 -0.000 0.000 0.238 32 D C 1.209 177.501 176.300 -0.013 0.000 1.192 32 D CA 0.833 54.866 54.000 0.056 0.000 0.835 32 D CB -0.413 40.445 40.800 0.095 0.000 0.975 32 D HN 0.831 nan 8.370 nan 0.000 0.490 33 A N -0.456 122.363 122.820 -0.001 0.000 2.511 33 A HA 0.432 4.751 4.320 -0.000 0.000 0.242 33 A C 1.584 179.102 177.584 -0.110 0.000 1.069 33 A CA 0.620 52.653 52.037 -0.006 0.000 0.763 33 A CB 0.234 19.271 19.000 0.062 0.000 1.001 33 A HN 0.397 nan 8.150 nan 0.000 0.498 34 G N 2.154 110.869 108.800 -0.142 0.000 2.159 34 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 34 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 34 G C 0.807 175.495 174.900 -0.353 0.000 0.977 34 G CA 0.885 45.753 45.100 -0.386 0.000 0.652 34 G HN 1.548 nan 8.290 nan 0.000 0.531 35 R N 1.050 121.345 120.500 -0.342 0.000 2.397 35 R HA 0.076 4.416 4.340 -0.000 0.000 0.213 35 R C 1.430 177.532 176.300 -0.331 0.000 1.102 35 R CA 2.032 57.782 56.100 -0.582 0.000 1.040 35 R CB -0.335 29.312 30.300 -1.087 0.000 0.844 35 R HN 0.505 nan 8.270 nan 0.000 0.478 36 D N -2.025 118.272 120.400 -0.172 0.000 2.520 36 D HA 0.111 4.751 4.640 -0.000 0.000 0.223 36 D C 0.406 176.679 176.300 -0.046 0.000 1.186 36 D CA -0.224 53.724 54.000 -0.086 0.000 0.821 36 D CB 0.352 41.099 40.800 -0.087 0.000 1.072 36 D HN -0.026 nan 8.370 nan 0.000 0.518 37 K N 0.491 120.883 120.400 -0.014 0.000 4.355 37 K HA 0.127 4.447 4.320 -0.000 0.000 0.265 37 K C 1.900 178.604 176.600 0.173 0.000 1.289 37 K CA 0.237 56.567 56.287 0.072 0.000 1.755 37 K CB -0.994 31.599 32.500 0.155 0.000 2.770 37 K HN 0.096 nan 8.250 nan 0.000 0.626 38 H N 1.597 120.726 119.070 0.099 0.000 2.491 38 H HA 0.109 4.665 4.556 -0.000 0.000 0.290 38 H C -0.252 175.160 175.328 0.141 0.000 1.050 38 H CA 0.957 57.081 56.048 0.128 0.000 1.309 38 H CB 0.139 29.950 29.762 0.082 0.000 1.392 38 H HN 0.335 nan 8.280 nan 0.000 0.554 39 E N 0.785 120.863 120.200 -0.202 0.000 3.167 39 E HA 0.105 4.455 4.350 -0.000 0.000 0.210 39 E C 0.279 176.820 176.600 -0.098 0.000 1.004 39 E CA -0.474 55.858 56.400 -0.113 0.000 1.256 39 E CB -0.087 29.513 29.700 -0.167 0.000 1.193 39 E HN 0.455 nan 8.360 nan 0.000 0.448 40 F N -0.019 119.798 119.950 -0.223 0.000 2.293 40 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 40 F C 1.037 176.765 175.800 -0.120 0.000 1.086 40 F CA 0.234 58.102 58.000 -0.221 0.000 1.375 40 F CB -0.498 38.340 39.000 -0.271 0.000 1.045 40 F HN 0.014 nan 8.300 nan 0.000 0.516 41 H N 2.673 121.240 119.070 -0.839 0.000 3.094 41 H HA -0.043 4.513 4.556 -0.000 0.000 0.320 41 H C 0.548 175.771 175.328 -0.176 0.000 1.000 41 H CA 0.895 56.581 56.048 -0.603 0.000 1.413 41 H CB -0.321 29.097 29.762 -0.574 0.000 1.405 41 H HN 0.502 nan 8.280 nan 0.000 0.586 42 N N 0.256 118.964 118.700 0.013 0.000 2.753 42 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 42 N C -0.539 174.963 175.510 -0.013 0.000 1.097 42 N CA 0.429 53.481 53.050 0.003 0.000 0.786 42 N CB -1.122 37.344 38.487 -0.034 0.000 1.137 42 N HN 0.650 nan 8.380 nan 0.000 0.566 43 H N 0.754 119.823 119.070 -0.001 0.000 2.472 43 H HA 0.243 4.799 4.556 -0.000 0.000 0.335 43 H C 0.044 175.385 175.328 0.021 0.000 1.136 43 H CA -0.486 55.565 56.048 0.006 0.000 1.264 43 H CB 0.799 30.566 29.762 0.009 0.000 1.486 43 H HN -0.008 nan 8.280 nan 0.000 0.517 44 E N 3.951 124.231 120.200 0.134 0.000 2.437 44 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 44 E C -2.034 174.640 176.600 0.124 0.000 1.030 44 E CA -1.248 55.211 56.400 0.097 0.000 0.934 44 E CB 0.298 30.039 29.700 0.069 0.000 0.943 44 E HN 0.530 nan 8.360 nan 0.000 0.444 45 P HA 0.151 nan 4.420 nan 0.000 0.274 45 P C -0.072 177.254 177.300 0.042 0.000 1.237 45 P CA -0.294 62.843 63.100 0.061 0.000 0.793 45 P CB 0.728 32.455 31.700 0.045 0.000 0.977 46 L N 0.539 121.775 121.223 0.021 0.000 2.452 46 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 46 L C 1.229 178.105 176.870 0.010 0.000 1.188 46 L CA 0.609 55.455 54.840 0.009 0.000 0.821 46 L CB -0.260 41.794 42.059 -0.010 0.000 1.102 46 L HN 0.813 nan 8.230 nan 0.000 0.470 47 G N 1.245 110.051 108.800 0.010 0.000 2.362 47 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.656 47 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.656 47 G C -1.493 173.417 174.900 0.017 0.000 1.376 47 G CA -0.962 44.145 45.100 0.012 0.000 0.971 47 G HN 0.461 nan 8.290 nan 0.000 0.636 48 K N -0.505 119.905 120.400 0.018 0.000 2.106 48 K HA 0.811 5.131 4.320 -0.000 0.000 0.246 48 K C -0.230 176.388 176.600 0.029 0.000 0.987 48 K CA -0.602 55.700 56.287 0.024 0.000 0.904 48 K CB 1.854 34.370 32.500 0.027 0.000 1.071 48 K HN 0.668 nan 8.250 nan 0.000 0.453 49 S N 0.079 115.801 115.700 0.037 0.000 2.584 49 S HA 0.531 5.001 4.470 -0.000 0.000 0.280 49 S C -0.369 174.268 174.600 0.061 0.000 1.162 49 S CA 0.244 58.469 58.200 0.043 0.000 0.951 49 S CB 0.862 64.079 63.200 0.030 0.000 1.108 49 S HN 0.991 nan 8.310 nan 0.000 0.464 50 G N 3.487 112.345 108.800 0.098 0.000 2.601 50 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.261 50 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.261 50 G C -0.477 174.578 174.900 0.258 0.000 1.289 50 G CA 0.680 45.883 45.100 0.172 0.000 0.920 50 G HN 1.980 nan 8.290 nan 0.000 0.571 51 F N -2.419 117.533 119.950 0.003 0.000 2.789 51 F HA 0.889 5.416 4.527 -0.000 0.000 0.319 51 F C -0.762 175.039 175.800 0.003 0.000 1.168 51 F CA -1.371 56.630 58.000 0.003 0.000 0.934 51 F CB 1.329 40.330 39.000 0.003 0.000 1.375 51 F HN 0.598 nan 8.300 nan 0.000 0.480 52 K N 1.476 121.790 120.400 -0.143 0.000 2.427 52 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 52 K C -1.212 175.362 176.600 -0.044 0.000 0.931 52 K CA -0.967 55.170 56.287 -0.248 0.000 0.793 52 K CB 2.882 35.327 32.500 -0.092 0.000 1.211 52 K HN 0.601 nan 8.250 nan 0.000 0.426 53 R N 2.031 122.468 120.500 -0.105 0.000 2.500 53 R HA 0.285 4.624 4.340 -0.000 0.000 0.275 53 R C -2.184 174.137 176.300 0.035 0.000 1.051 53 R CA -1.797 54.346 56.100 0.071 0.000 1.088 53 R CB 0.208 30.546 30.300 0.062 0.000 1.063 53 R HN 0.386 nan 8.270 nan 0.000 0.511 54 P HA -0.054 nan 4.420 nan 0.000 0.266 54 P C -0.360 176.949 177.300 0.014 0.000 1.195 54 P CA 0.219 63.337 63.100 0.031 0.000 0.768 54 P CB 0.631 32.353 31.700 0.036 0.000 0.838 55 Q N 2.114 121.917 119.800 0.004 0.000 2.234 55 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 55 Q C 1.400 177.400 176.000 -0.000 0.000 0.980 55 Q CA 1.476 57.277 55.803 -0.004 0.000 0.869 55 Q CB -0.296 28.438 28.738 -0.008 0.000 0.912 55 Q HN 0.621 nan 8.270 nan 0.000 0.436 56 K N -0.491 119.914 120.400 0.007 0.000 2.437 56 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 56 K C 0.803 177.412 176.600 0.015 0.000 1.024 56 K CA 0.162 56.454 56.287 0.009 0.000 1.148 56 K CB 0.725 33.231 32.500 0.009 0.000 0.860 56 K HN -0.065 nan 8.250 nan 0.000 0.515 57 V N 0.828 120.753 119.914 0.018 0.000 3.477 57 V HA 0.076 4.196 4.120 -0.000 0.000 0.297 57 V C -0.017 176.093 176.094 0.025 0.000 1.433 57 V CA -0.156 62.160 62.300 0.026 0.000 1.052 57 V CB 0.206 32.050 31.823 0.035 0.000 0.895 57 V HN 0.297 nan 8.190 nan 0.000 0.438 58 Q N 1.038 120.846 119.800 0.013 0.000 2.257 58 Q HA 0.451 4.791 4.340 -0.000 0.000 0.255 58 Q C -0.530 175.472 176.000 0.003 0.000 0.920 58 Q CA -0.083 55.722 55.803 0.004 0.000 0.927 58 Q CB 1.807 30.537 28.738 -0.014 0.000 1.229 58 Q HN 0.511 nan 8.270 nan 0.000 0.433 59 E N 1.748 121.954 120.200 0.010 0.000 2.191 59 E HA 0.184 4.534 4.350 -0.000 0.000 0.278 59 E C -0.926 175.633 176.600 -0.068 0.000 0.972 59 E CA -0.424 55.977 56.400 0.001 0.000 0.804 59 E CB 1.569 31.322 29.700 0.088 0.000 1.110 59 E HN 0.388 nan 8.360 nan 0.000 0.394 60 E N 2.466 122.588 120.200 -0.128 0.000 2.149 60 E HA 0.403 4.753 4.350 -0.000 0.000 0.255 60 E C -1.344 175.061 176.600 -0.325 0.000 0.888 60 E CA -0.636 55.660 56.400 -0.174 0.000 0.742 60 E CB 0.905 30.534 29.700 -0.118 0.000 1.164 60 E HN 0.579 nan 8.360 nan 0.000 0.422 61 A N 3.135 125.679 122.820 -0.461 0.000 2.354 61 A HA 0.630 4.950 4.320 -0.000 0.000 0.269 61 A C -0.071 177.297 177.584 -0.360 0.000 1.109 61 A CA -0.125 51.475 52.037 -0.729 0.000 0.800 61 A CB 0.976 19.436 19.000 -0.900 0.000 1.045 61 A HN 0.655 nan 8.150 nan 0.000 0.489 62 A N 2.338 124.978 122.820 -0.301 0.000 2.252 62 A HA 0.611 4.931 4.320 -0.000 0.000 0.309 62 A C 0.620 178.133 177.584 -0.119 0.000 1.285 62 A CA 0.180 52.121 52.037 -0.160 0.000 0.900 62 A CB -0.318 18.611 19.000 -0.119 0.000 1.157 62 A HN 1.348 nan 8.150 nan 0.000 0.536 63 T N 0.176 114.677 114.554 -0.089 0.000 2.952 63 T HA 0.785 5.135 4.350 -0.000 0.000 0.286 63 T C -0.245 174.427 174.700 -0.046 0.000 1.024 63 T CA -0.709 61.354 62.100 -0.061 0.000 1.029 63 T CB 1.309 70.149 68.868 -0.045 0.000 1.094 63 T HN 0.944 nan 8.240 nan 0.000 0.515 64 I N 0.156 120.705 120.570 -0.035 0.000 2.785 64 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 64 I C -1.829 174.283 176.117 -0.008 0.000 1.446 64 I CA -0.777 60.509 61.300 -0.023 0.000 1.028 64 I CB 2.159 40.144 38.000 -0.026 0.000 1.349 64 I HN 0.682 nan 8.210 nan 0.000 0.438 65 D N 5.926 126.326 120.400 -0.000 0.000 2.175 65 D HA 0.214 4.854 4.640 -0.000 0.000 0.248 65 D C 1.379 177.692 176.300 0.021 0.000 1.047 65 D CA -0.192 53.816 54.000 0.013 0.000 0.883 65 D CB 2.492 43.297 40.800 0.009 0.000 1.180 65 D HN 0.478 nan 8.370 nan 0.000 0.438 66 V N 2.121 122.058 119.914 0.038 0.000 2.370 66 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 66 V C 2.298 178.409 176.094 0.028 0.000 1.068 66 V CA 1.955 64.283 62.300 0.046 0.000 1.061 66 V CB -0.788 31.069 31.823 0.056 0.000 0.656 66 V HN 0.630 nan 8.190 nan 0.000 0.455 67 R N 0.703 121.214 120.500 0.019 0.000 2.103 67 R HA -0.268 4.072 4.340 -0.000 0.000 0.242 67 R C 2.457 178.760 176.300 0.006 0.000 1.142 67 R CA 2.315 58.421 56.100 0.010 0.000 0.960 67 R CB -0.461 29.842 30.300 0.005 0.000 0.858 67 R HN 0.783 nan 8.270 nan 0.000 0.439 68 E N 0.270 120.472 120.200 0.003 0.000 2.046 68 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 68 E C 2.076 178.671 176.600 -0.008 0.000 0.982 68 E CA 1.338 57.736 56.400 -0.004 0.000 0.800 68 E CB -0.052 29.644 29.700 -0.007 0.000 0.756 68 E HN 0.444 nan 8.360 nan 0.000 0.449 69 I N 1.075 121.644 120.570 -0.003 0.000 2.076 69 I HA -0.284 3.886 4.170 -0.000 0.000 0.237 69 I C 2.382 178.484 176.117 -0.026 0.000 1.059 69 I CA 1.756 63.048 61.300 -0.013 0.000 1.317 69 I CB -0.430 37.575 38.000 0.009 0.000 1.037 69 I HN 0.153 nan 8.210 nan 0.000 0.398 70 D N 0.846 121.253 120.400 0.012 0.000 2.133 70 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 70 D C 2.021 178.360 176.300 0.065 0.000 0.997 70 D CA 1.472 55.510 54.000 0.063 0.000 0.840 70 D CB 0.025 40.872 40.800 0.079 0.000 0.947 70 D HN 0.337 nan 8.370 nan 0.000 0.452 71 E N -0.764 119.451 120.200 0.025 0.000 2.338 71 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 71 E C 0.648 177.240 176.600 -0.013 0.000 1.007 71 E CA 0.460 56.873 56.400 0.021 0.000 0.849 71 E CB 0.048 29.752 29.700 0.006 0.000 0.774 71 E HN 0.386 nan 8.360 nan 0.000 0.506 72 N N 0.539 119.207 118.700 -0.053 0.000 2.282 72 N HA 0.013 4.753 4.740 -0.000 0.000 0.240 72 N C 1.536 176.946 175.510 -0.167 0.000 1.182 72 N CA 0.176 53.177 53.050 -0.083 0.000 0.874 72 N CB 1.151 39.604 38.487 -0.058 0.000 1.126 72 N HN 0.031 nan 8.380 nan 0.000 0.516 73 V N 0.003 119.744 119.914 -0.288 0.000 2.214 73 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 73 V C 2.710 178.509 176.094 -0.492 0.000 1.051 73 V CA 2.516 64.454 62.300 -0.603 0.000 1.003 73 V CB -1.913 29.224 31.823 -1.142 0.000 0.635 73 V HN 0.310 nan 8.190 nan 0.000 0.447 74 T N 0.372 114.716 114.554 -0.350 0.000 2.665 74 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 74 T C 1.950 176.618 174.700 -0.055 0.000 1.035 74 T CA 2.304 64.338 62.100 -0.109 0.000 1.151 74 T CB -1.029 67.817 68.868 -0.037 0.000 0.862 74 T HN 0.507 nan 8.240 nan 0.000 0.438 75 L N 0.216 121.398 121.223 -0.069 0.000 2.131 75 L HA 0.124 4.464 4.340 -0.000 0.000 0.210 75 L C 1.837 178.687 176.870 -0.035 0.000 1.092 75 L CA 0.883 55.700 54.840 -0.038 0.000 0.759 75 L CB -0.820 41.216 42.059 -0.037 0.000 0.903 75 L HN 0.272 nan 8.230 nan 0.000 0.435 76 L N 0.855 122.041 121.223 -0.062 0.000 2.873 76 L HA 0.147 4.487 4.340 -0.000 0.000 0.236 76 L C 1.920 178.790 176.870 -0.001 0.000 1.375 76 L CA -0.485 54.331 54.840 -0.041 0.000 1.239 76 L CB -0.100 41.917 42.059 -0.069 0.000 1.603 76 L HN 0.120 nan 8.230 nan 0.000 0.430 77 A N 0.640 123.472 122.820 0.019 0.000 2.019 77 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 77 A C 2.155 179.767 177.584 0.048 0.000 1.164 77 A CA 1.369 53.438 52.037 0.053 0.000 0.644 77 A CB -0.120 18.904 19.000 0.041 0.000 0.805 77 A HN 0.538 nan 8.150 nan 0.000 0.449 78 A N -0.288 122.549 122.820 0.029 0.000 2.281 78 A HA 0.277 4.597 4.320 -0.000 0.000 0.231 78 A C -0.336 177.267 177.584 0.031 0.000 1.317 78 A CA 0.201 52.253 52.037 0.025 0.000 0.959 78 A CB -0.244 18.764 19.000 0.015 0.000 0.900 78 A HN 0.360 nan 8.150 nan 0.000 0.497 79 D N 0.360 120.790 120.400 0.050 0.000 2.890 79 D HA 0.229 4.869 4.640 -0.000 0.000 0.233 79 D C -1.418 174.943 176.300 0.102 0.000 1.306 79 D CA -0.438 53.598 54.000 0.061 0.000 0.929 79 D CB 1.029 41.857 40.800 0.047 0.000 1.512 79 D HN 0.136 nan 8.370 nan 0.000 0.568 80 D N 0.238 120.686 120.400 0.079 0.000 3.340 80 D HA -0.108 4.532 4.640 -0.000 0.000 0.137 80 D C -0.297 176.064 176.300 0.102 0.000 0.958 80 D CA 1.103 55.147 54.000 0.074 0.000 0.564 80 D CB 0.528 41.364 40.800 0.061 0.000 1.014 80 D HN -0.029 nan 8.370 nan 0.000 0.466 81 V N 1.717 121.634 119.914 0.006 0.000 2.380 81 V HA 0.599 4.719 4.120 -0.000 0.000 0.272 81 V C 0.577 176.572 176.094 -0.166 0.000 1.011 81 V CA -0.446 61.765 62.300 -0.148 0.000 0.826 81 V CB 0.989 32.709 31.823 -0.172 0.000 1.040 81 V HN 0.737 nan 8.190 nan 0.000 0.441 82 A N 3.763 126.493 122.820 -0.151 0.000 2.951 82 A HA 0.752 5.072 4.320 -0.000 0.000 0.239 82 A C 0.663 178.165 177.584 -0.136 0.000 1.623 82 A CA -0.376 51.598 52.037 -0.106 0.000 0.868 82 A CB 0.210 19.182 19.000 -0.046 0.000 1.712 82 A HN 0.858 nan 8.150 nan 0.000 0.558 90 R N 1.750 122.368 120.500 0.197 0.000 2.288 90 R HA 0.769 5.109 4.340 -0.000 0.000 0.326 90 R C -2.068 174.302 176.300 0.118 0.000 0.959 90 R CA -0.495 55.678 56.100 0.123 0.000 0.834 90 R CB 1.582 31.925 30.300 0.073 0.000 1.157 90 R HN 0.640 nan 8.270 nan 0.000 0.470 91 V N 4.414 124.391 119.914 0.106 0.000 2.531 91 V HA 0.278 4.398 4.120 -0.000 0.000 0.301 91 V C -1.171 174.969 176.094 0.076 0.000 1.034 91 V CA -0.800 61.547 62.300 0.080 0.000 0.865 91 V CB 1.894 33.752 31.823 0.057 0.000 0.995 91 V HN 0.775 nan 8.190 nan 0.000 0.424 92 D N 5.179 125.615 120.400 0.060 0.000 2.393 92 D HA 0.187 4.827 4.640 -0.000 0.000 0.232 92 D C 1.192 177.515 176.300 0.038 0.000 1.192 92 D CA 0.038 54.071 54.000 0.056 0.000 0.882 92 D CB 1.766 42.593 40.800 0.043 0.000 1.038 92 D HN 0.416 nan 8.370 nan 0.000 0.499 93 V N 5.470 125.407 119.914 0.038 0.000 2.370 93 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 93 V C 2.466 178.558 176.094 -0.004 0.000 1.068 93 V CA 1.719 64.025 62.300 0.010 0.000 1.061 93 V CB -0.565 31.248 31.823 -0.017 0.000 0.656 93 V HN 0.572 nan 8.190 nan 0.000 0.455 94 R N 0.286 120.785 120.500 -0.001 0.000 2.170 94 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 94 R C 1.680 177.980 176.300 -0.001 0.000 1.145 94 R CA 1.610 57.709 56.100 -0.002 0.000 0.984 94 R CB -0.370 29.934 30.300 0.006 0.000 0.869 94 R HN 0.610 nan 8.270 nan 0.000 0.455 95 D N -0.400 120.004 120.400 0.005 0.000 2.340 95 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 95 D C 1.262 177.562 176.300 -0.000 0.000 1.039 95 D CA 0.551 54.554 54.000 0.005 0.000 0.866 95 D CB 0.673 41.480 40.800 0.011 0.000 0.913 95 D HN 0.098 nan 8.370 nan 0.000 0.523 96 V N 0.035 119.947 119.914 -0.004 0.000 2.908 96 V HA 0.017 4.137 4.120 -0.000 0.000 0.240 96 V C 1.091 177.176 176.094 -0.015 0.000 1.117 96 V CA 0.181 62.475 62.300 -0.009 0.000 1.133 96 V CB 0.622 32.440 31.823 -0.009 0.000 0.857 96 V HN -0.111 nan 8.190 nan 0.000 0.478 97 V N 2.182 122.085 119.914 -0.018 0.000 2.585 97 V HA 0.075 4.195 4.120 -0.000 0.000 0.296 97 V C 0.427 176.507 176.094 -0.024 0.000 1.035 97 V CA -0.005 62.280 62.300 -0.025 0.000 1.084 97 V CB 0.330 32.133 31.823 -0.033 0.000 0.953 97 V HN 0.489 nan 8.190 nan 0.000 0.483 98 E N 3.022 123.206 120.200 -0.026 0.000 2.345 98 E HA 0.313 4.663 4.350 -0.000 0.000 0.259 98 E C 0.413 176.995 176.600 -0.031 0.000 1.117 98 E CA -0.327 56.058 56.400 -0.024 0.000 0.913 98 E CB 0.464 30.151 29.700 -0.023 0.000 1.057 98 E HN 0.764 nan 8.360 nan 0.000 0.432 99 E N -0.895 119.287 120.200 -0.029 0.000 3.170 99 E HA -0.301 4.049 4.350 -0.000 0.000 0.284 99 E C 0.345 176.920 176.600 -0.042 0.000 0.967 99 E CA 0.479 56.858 56.400 -0.035 0.000 0.919 99 E CB -1.487 28.189 29.700 -0.041 0.000 1.469 99 E HN 0.533 nan 8.360 nan 0.000 0.444 100 A N 0.194 122.992 122.820 -0.036 0.000 2.261 100 A HA -0.066 4.254 4.320 -0.000 0.000 0.208 100 A C 1.398 178.965 177.584 -0.028 0.000 1.223 100 A CA 0.804 52.819 52.037 -0.037 0.000 0.833 100 A CB 0.143 19.126 19.000 -0.028 0.000 0.830 100 A HN 0.275 nan 8.150 nan 0.000 0.483 101 D N 0.194 120.578 120.400 -0.027 0.000 2.566 101 D HA -0.066 4.574 4.640 -0.000 0.000 0.253 101 D C 0.226 176.512 176.300 -0.024 0.000 0.992 101 D CA 0.743 54.731 54.000 -0.019 0.000 0.940 101 D CB -0.351 40.440 40.800 -0.015 0.000 1.095 101 D HN 0.616 nan 8.370 nan 0.000 0.480 102 D N 1.356 121.738 120.400 -0.030 0.000 2.504 102 D HA 0.250 4.890 4.640 -0.000 0.000 0.243 102 D C 0.021 176.291 176.300 -0.050 0.000 1.203 102 D CA -0.061 53.919 54.000 -0.033 0.000 0.847 102 D CB 0.171 40.953 40.800 -0.031 0.000 0.973 102 D HN -0.037 nan 8.370 nan 0.000 0.490 103 A N -0.018 122.767 122.820 -0.058 0.000 2.435 103 A HA 0.315 4.635 4.320 -0.000 0.000 0.304 103 A C 0.411 177.948 177.584 -0.079 0.000 1.064 103 A CA -0.728 51.250 52.037 -0.098 0.000 0.727 103 A CB 1.724 20.648 19.000 -0.128 0.000 1.284 103 A HN -0.116 nan 8.150 nan 0.000 0.415 104 D N -0.486 119.849 120.400 -0.109 0.000 2.277 104 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 104 D C -0.389 175.988 176.300 0.128 0.000 0.962 104 D CA 2.079 56.082 54.000 0.005 0.000 0.865 104 D CB 0.051 40.886 40.800 0.059 0.000 0.939 104 D HN 0.598 nan 8.370 nan 0.000 0.510 105 Y N -3.547 116.735 120.300 -0.031 0.000 2.732 105 Y HA 0.406 4.955 4.550 -0.000 0.000 0.342 105 Y C -1.609 174.256 175.900 -0.058 0.000 1.203 105 Y CA -1.358 56.717 58.100 -0.041 0.000 1.092 105 Y CB 0.692 39.128 38.460 -0.040 0.000 1.345 105 Y HN -0.379 nan 8.280 nan 0.000 0.458 106 V N 2.575 122.592 119.914 0.173 0.000 2.398 106 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 106 V C -0.470 175.651 176.094 0.046 0.000 1.026 106 V CA -0.748 61.574 62.300 0.037 0.000 0.868 106 V CB 1.319 33.128 31.823 -0.023 0.000 0.982 106 V HN 0.731 nan 8.190 nan 0.000 0.443 107 K N 3.872 124.272 120.400 -0.001 0.000 2.345 107 K HA 0.690 5.010 4.320 -0.000 0.000 0.255 107 K C -1.475 175.045 176.600 -0.134 0.000 0.934 107 K CA -0.560 55.692 56.287 -0.059 0.000 0.801 107 K CB 2.152 34.709 32.500 0.096 0.000 1.137 107 K HN 0.457 nan 8.250 nan 0.000 0.424 108 V N 6.034 125.792 119.914 -0.261 0.000 2.407 108 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 108 V C 0.006 176.100 176.094 -0.001 0.000 1.037 108 V CA -0.662 61.561 62.300 -0.129 0.000 0.900 108 V CB 1.010 32.757 31.823 -0.126 0.000 0.983 108 V HN 0.695 nan 8.190 nan 0.000 0.459 109 L N 3.606 124.842 121.223 0.022 0.000 2.344 109 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 109 L C 1.122 178.026 176.870 0.058 0.000 1.035 109 L CA -0.486 54.379 54.840 0.042 0.000 0.807 109 L CB 1.415 43.486 42.059 0.021 0.000 1.237 109 L HN 0.726 nan 8.230 nan 0.000 0.442 110 G N 1.202 110.037 108.800 0.059 0.000 4.178 110 G HA2 0.480 4.440 3.960 -0.000 0.000 0.287 110 G HA3 0.480 4.440 3.960 -0.000 0.000 0.287 110 G C 0.001 174.921 174.900 0.034 0.000 1.293 110 G CA -0.100 45.033 45.100 0.054 0.000 1.393 110 G HN 0.616 nan 8.290 nan 0.000 0.623 111 A N 0.406 123.242 122.820 0.026 0.000 2.274 111 A HA 0.908 5.228 4.320 -0.000 0.000 0.309 111 A C 0.908 178.500 177.584 0.013 0.000 1.226 111 A CA 0.359 52.406 52.037 0.016 0.000 0.853 111 A CB 0.544 19.550 19.000 0.011 0.000 1.146 111 A HN 1.922 nan 8.150 nan 0.000 0.518 112 G N 1.602 110.407 108.800 0.009 0.000 2.500 112 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.209 112 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.209 112 G C -0.577 174.324 174.900 0.002 0.000 1.283 112 G CA -0.220 44.882 45.100 0.004 0.000 0.960 112 G HN 0.978 nan 8.290 nan 0.000 0.528 113 Q N -1.581 118.216 119.800 -0.006 0.000 2.306 113 Q HA 0.706 5.046 4.340 -0.000 0.000 0.269 113 Q C -0.657 175.332 176.000 -0.017 0.000 1.053 113 Q CA -0.947 54.847 55.803 -0.015 0.000 0.879 113 Q CB 2.707 31.428 28.738 -0.029 0.000 1.344 113 Q HN 0.711 nan 8.270 nan 0.000 0.464 114 V N 1.797 121.695 119.914 -0.027 0.000 2.443 114 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 114 V C -0.097 175.946 176.094 -0.085 0.000 1.002 114 V CA -0.529 61.756 62.300 -0.025 0.000 0.840 114 V CB 0.908 32.741 31.823 0.017 0.000 1.042 114 V HN 0.687 nan 8.190 nan 0.000 0.446 115 R N 1.960 122.324 120.500 -0.226 0.000 2.346 115 R HA 0.273 4.613 4.340 -0.000 0.000 0.225 115 R C 0.085 176.068 176.300 -0.528 0.000 0.987 115 R CA 0.189 56.071 56.100 -0.364 0.000 1.106 115 R CB -0.031 30.013 30.300 -0.427 0.000 1.090 115 R HN 0.672 nan 8.270 nan 0.000 0.502 116 H N 0.162 119.260 119.070 0.046 0.000 2.949 116 H HA 0.169 4.724 4.556 -0.000 0.000 0.356 116 H C -0.576 174.809 175.328 0.094 0.000 1.212 116 H CA -1.078 55.026 56.048 0.093 0.000 1.136 116 H CB 1.282 31.114 29.762 0.117 0.000 1.869 116 H HN 0.137 nan 8.280 nan 0.000 0.556 117 E N 1.898 122.260 120.200 0.270 0.000 2.146 117 E HA 0.558 4.908 4.350 -0.000 0.000 0.282 117 E C -0.780 175.944 176.600 0.207 0.000 0.989 117 E CA -0.522 55.979 56.400 0.169 0.000 0.799 117 E CB 1.240 31.007 29.700 0.112 0.000 1.088 117 E HN 0.259 nan 8.360 nan 0.000 0.397 118 L N 2.315 123.629 121.223 0.151 0.000 2.370 118 L HA 0.460 4.799 4.340 -0.000 0.000 0.266 118 L C -0.421 176.505 176.870 0.094 0.000 1.002 118 L CA -0.978 53.951 54.840 0.149 0.000 0.818 118 L CB 2.553 44.692 42.059 0.134 0.000 1.325 118 L HN 0.532 nan 8.230 nan 0.000 0.418 119 T N 3.446 118.058 114.554 0.098 0.000 2.893 119 T HA 0.539 4.889 4.350 -0.000 0.000 0.324 119 T C -0.260 174.495 174.700 0.090 0.000 1.082 119 T CA -0.341 61.798 62.100 0.064 0.000 0.983 119 T CB 0.278 69.178 68.868 0.054 0.000 1.005 119 T HN 0.236 nan 8.240 nan 0.000 0.475 120 L N 3.926 125.210 121.223 0.101 0.000 2.307 120 L HA 0.623 4.963 4.340 -0.000 0.000 0.282 120 L C -0.170 176.864 176.870 0.273 0.000 1.051 120 L CA -0.917 54.040 54.840 0.195 0.000 0.804 120 L CB 1.365 43.607 42.059 0.304 0.000 1.197 120 L HN 0.482 nan 8.230 nan 0.000 0.431 121 I N 2.894 123.612 120.570 0.246 0.000 2.382 121 I HA 0.688 4.858 4.170 -0.000 0.000 0.286 121 I C -0.175 176.042 176.117 0.167 0.000 1.002 121 I CA -0.175 61.265 61.300 0.234 0.000 1.135 121 I CB 1.671 39.746 38.000 0.126 0.000 1.288 121 I HN 0.713 nan 8.210 nan 0.000 0.448 122 A N 4.382 127.294 122.820 0.152 0.000 2.609 122 A HA 0.429 4.749 4.320 -0.000 0.000 0.291 122 A C -0.173 177.332 177.584 -0.130 0.000 1.096 122 A CA -0.615 51.333 52.037 -0.149 0.000 0.684 122 A CB 1.294 19.961 19.000 -0.556 0.000 1.282 122 A HN 0.635 nan 8.150 nan 0.000 0.412 123 D N 0.049 120.375 120.400 -0.124 0.000 2.312 123 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 123 D C -0.259 175.958 176.300 -0.138 0.000 0.964 123 D CA 1.974 55.928 54.000 -0.075 0.000 0.877 123 D CB 0.306 41.101 40.800 -0.008 0.000 0.924 123 D HN 0.607 nan 8.370 nan 0.000 0.515 124 D N -1.682 118.551 120.400 -0.279 0.000 2.766 124 D HA 0.248 4.888 4.640 -0.000 0.000 0.244 124 D C -1.841 174.194 176.300 -0.442 0.000 1.198 124 D CA -0.577 53.307 54.000 -0.194 0.000 0.739 124 D CB 0.615 41.325 40.800 -0.149 0.000 1.379 124 D HN -0.288 nan 8.370 nan 0.000 0.437 125 F N 0.548 120.508 119.950 0.016 0.000 2.603 125 F HA 0.597 5.123 4.527 -0.000 0.000 0.317 125 F C 0.540 176.353 175.800 0.021 0.000 1.066 125 F CA -0.806 57.208 58.000 0.024 0.000 0.941 125 F CB 2.122 41.132 39.000 0.017 0.000 1.291 125 F HN 0.275 nan 8.300 nan 0.000 0.472 126 S N -0.387 115.437 115.700 0.206 0.000 2.616 126 S HA 0.272 4.742 4.470 -0.000 0.000 0.277 126 S C 0.902 175.572 174.600 0.118 0.000 1.234 126 S CA -0.526 57.749 58.200 0.124 0.000 1.028 126 S CB 1.627 64.878 63.200 0.086 0.000 0.988 126 S HN 0.853 nan 8.310 nan 0.000 0.522 127 E N 2.224 122.470 120.200 0.076 0.000 2.048 127 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 127 E C 1.992 178.620 176.600 0.047 0.000 1.021 127 E CA 1.757 58.188 56.400 0.051 0.000 0.825 127 E CB -1.049 28.672 29.700 0.035 0.000 0.756 127 E HN 0.939 nan 8.360 nan 0.000 0.454 128 G N 0.085 108.913 108.800 0.047 0.000 2.470 128 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 128 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 128 G C 1.563 176.495 174.900 0.053 0.000 1.121 128 G CA 0.925 46.049 45.100 0.040 0.000 0.766 128 G HN 0.439 nan 8.290 nan 0.000 0.553 129 A N 0.683 123.555 122.820 0.086 0.000 1.898 129 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 129 A C 2.429 180.062 177.584 0.081 0.000 1.181 129 A CA 1.479 53.590 52.037 0.124 0.000 0.620 129 A CB -0.336 18.804 19.000 0.233 0.000 0.819 129 A HN 0.344 nan 8.150 nan 0.000 0.442 130 R N -0.500 120.023 120.500 0.038 0.000 2.070 130 R HA -0.118 4.222 4.340 -0.000 0.000 0.227 130 R C 2.160 178.443 176.300 -0.027 0.000 1.147 130 R CA 1.522 57.590 56.100 -0.053 0.000 0.924 130 R CB -0.546 29.708 30.300 -0.078 0.000 0.827 130 R HN 0.649 nan 8.270 nan 0.000 0.431 131 E N 0.588 120.782 120.200 -0.009 0.000 2.200 131 E HA -0.298 4.052 4.350 -0.000 0.000 0.211 131 E C 1.958 178.557 176.600 -0.002 0.000 1.048 131 E CA 1.805 58.202 56.400 -0.005 0.000 0.851 131 E CB -0.065 29.637 29.700 0.004 0.000 0.747 131 E HN 0.339 nan 8.360 nan 0.000 0.462 132 K N 0.141 120.546 120.400 0.008 0.000 2.021 132 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 132 K C 2.295 178.901 176.600 0.010 0.000 1.047 132 K CA 1.044 57.337 56.287 0.011 0.000 0.943 132 K CB -0.160 32.352 32.500 0.020 0.000 0.725 132 K HN -0.033 nan 8.250 nan 0.000 0.439 133 V N 2.398 122.320 119.914 0.012 0.000 2.332 133 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 133 V C 2.047 178.138 176.094 -0.004 0.000 1.055 133 V CA 1.880 64.187 62.300 0.011 0.000 1.038 133 V CB -0.496 31.327 31.823 -0.001 0.000 0.651 133 V HN 0.348 nan 8.190 nan 0.000 0.450 134 E N 0.235 120.420 120.200 -0.024 0.000 2.046 134 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 134 E C 2.371 178.966 176.600 -0.009 0.000 0.982 134 E CA 1.042 57.427 56.400 -0.024 0.000 0.800 134 E CB -0.605 29.072 29.700 -0.038 0.000 0.756 134 E HN 0.618 nan 8.360 nan 0.000 0.449 135 G N 1.241 110.037 108.800 -0.007 0.000 2.532 135 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.222 135 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.222 135 G C 1.195 176.096 174.900 0.002 0.000 1.102 135 G CA 0.898 45.996 45.100 -0.003 0.000 0.742 135 G HN 0.320 nan 8.290 nan 0.000 0.577 136 A N -0.142 122.684 122.820 0.008 0.000 2.684 136 A HA 0.564 4.884 4.320 -0.000 0.000 0.288 136 A C 1.554 179.155 177.584 0.028 0.000 1.337 136 A CA 0.760 52.807 52.037 0.017 0.000 0.946 136 A CB -0.656 18.357 19.000 0.022 0.000 1.093 136 A HN 1.548 nan 8.150 nan 0.000 0.543 137 G N -0.791 108.019 108.800 0.017 0.000 2.323 137 G HA2 0.045 4.005 3.960 -0.000 0.000 0.292 137 G HA3 0.045 4.005 3.960 -0.000 0.000 0.292 137 G C 0.523 175.438 174.900 0.024 0.000 1.040 137 G CA 0.510 45.620 45.100 0.017 0.000 0.942 137 G HN 1.444 nan 8.290 nan 0.000 0.506 138 G N -1.206 107.605 108.800 0.018 0.000 2.685 138 G HA2 0.968 4.928 3.960 -0.000 0.000 0.298 138 G HA3 0.968 4.928 3.960 -0.000 0.000 0.298 138 G C -0.122 174.771 174.900 -0.011 0.000 1.277 138 G CA 0.379 45.492 45.100 0.021 0.000 0.986 138 G HN 1.597 nan 8.290 nan 0.000 0.487 139 S N -1.963 113.726 115.700 -0.019 0.000 2.632 139 S HA 0.772 5.242 4.470 -0.000 0.000 0.289 139 S C -1.388 173.147 174.600 -0.110 0.000 1.115 139 S CA -0.793 57.371 58.200 -0.059 0.000 0.889 139 S CB 2.123 65.299 63.200 -0.039 0.000 1.116 139 S HN 0.773 nan 8.310 nan 0.000 0.486 140 V N 1.405 121.194 119.914 -0.208 0.000 2.531 140 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 140 V C -0.955 174.969 176.094 -0.284 0.000 1.034 140 V CA -0.451 61.598 62.300 -0.420 0.000 0.865 140 V CB 1.646 32.941 31.823 -0.880 0.000 0.995 140 V HN 1.001 nan 8.190 nan 0.000 0.424 141 E N 4.451 124.588 120.200 -0.104 0.000 2.155 141 E HA 0.375 4.725 4.350 -0.000 0.000 0.264 141 E C -1.154 175.558 176.600 0.187 0.000 0.886 141 E CA -0.904 55.513 56.400 0.029 0.000 0.752 141 E CB 2.377 32.109 29.700 0.053 0.000 1.133 141 E HN 0.365 nan 8.360 nan 0.000 0.414 142 L N 3.381 124.698 121.223 0.157 0.000 2.361 142 L HA 0.141 4.481 4.340 -0.000 0.000 0.278 142 L C 0.204 177.145 176.870 0.119 0.000 1.113 142 L CA 0.440 55.408 54.840 0.214 0.000 0.849 142 L CB 0.765 42.910 42.059 0.144 0.000 1.155 142 L HN 0.487 nan 8.230 nan 0.000 0.452 143 T N 3.334 117.951 114.554 0.106 0.000 2.680 143 T HA -0.020 4.330 4.350 -0.000 0.000 0.314 143 T C 1.022 175.743 174.700 0.036 0.000 1.045 143 T CA -0.272 61.864 62.100 0.060 0.000 1.025 143 T CB 0.309 69.203 68.868 0.043 0.000 1.000 143 T HN 0.579 nan 8.240 nan 0.000 0.535 144 D N 0.031 120.446 120.400 0.026 0.000 2.117 144 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 144 D C 2.135 178.440 176.300 0.007 0.000 0.987 144 D CA 0.802 54.812 54.000 0.016 0.000 0.829 144 D CB -0.098 40.711 40.800 0.015 0.000 0.961 144 D HN 0.341 nan 8.370 nan 0.000 0.460 145 L N 0.952 122.179 121.223 0.006 0.000 2.046 145 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 145 L C 2.274 179.126 176.870 -0.031 0.000 1.077 145 L CA 1.622 56.459 54.840 -0.006 0.000 0.747 145 L CB -0.557 41.506 42.059 0.006 0.000 0.896 145 L HN 0.013 nan 8.230 nan 0.000 0.432 146 G N -0.558 108.229 108.800 -0.022 0.000 2.537 146 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 146 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 146 G C 0.832 175.716 174.900 -0.026 0.000 1.111 146 G CA 0.302 45.381 45.100 -0.035 0.000 0.748 146 G HN 0.563 nan 8.290 nan 0.000 0.564 147 E N 0.536 120.727 120.200 -0.015 0.000 2.705 147 E HA 0.103 4.453 4.350 -0.000 0.000 0.272 147 E C 0.152 176.738 176.600 -0.024 0.000 1.528 147 E CA 0.002 56.395 56.400 -0.011 0.000 1.750 147 E CB 0.021 29.720 29.700 -0.002 0.000 1.439 147 E HN 0.529 nan 8.360 nan 0.000 0.449 148 E N 1.024 121.197 120.200 -0.045 0.000 2.995 148 E HA 0.142 4.492 4.350 -0.000 0.000 0.203 148 E C -0.202 176.365 176.600 -0.055 0.000 0.980 148 E CA -0.138 56.230 56.400 -0.054 0.000 1.172 148 E CB 0.671 30.322 29.700 -0.081 0.000 1.088 148 E HN 0.011 nan 8.360 nan 0.000 0.463 149 R N 1.952 122.430 120.500 -0.036 0.000 2.396 149 R HA 0.319 4.659 4.340 -0.000 0.000 0.292 149 R C -0.539 175.753 176.300 -0.013 0.000 1.240 149 R CA 0.053 56.137 56.100 -0.027 0.000 1.270 149 R CB 0.887 31.176 30.300 -0.018 0.000 1.108 149 R HN 0.169 nan 8.270 nan 0.000 0.573 150 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481