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 3knj_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.586 176.600 -0.024 0.000 1.382 2 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 Q N 0.553 120.341 119.800 -0.020 0.000 2.759 3 Q HA 0.214 4.554 4.340 0.000 0.000 0.225 3 Q C -1.714 174.309 176.000 0.038 0.000 0.823 3 Q CA -0.346 55.461 55.803 0.006 0.000 0.828 3 Q CB 1.170 29.906 28.738 -0.004 0.000 1.425 3 Q HN 0.069 nan 8.270 nan 0.000 0.449 4 Y N 1.493 121.706 120.300 -0.146 0.000 2.452 4 Y HA 0.233 4.783 4.550 0.000 0.000 0.348 4 Y C -0.378 175.648 175.900 0.210 0.000 0.985 4 Y CA -0.325 57.671 58.100 -0.174 0.000 1.214 4 Y CB 0.439 38.602 38.460 -0.494 0.000 1.136 4 Y HN 0.474 nan 8.280 nan 0.000 0.523 5 Y N 2.931 123.418 120.300 0.312 0.000 2.341 5 Y HA 0.756 5.306 4.550 0.000 0.000 0.338 5 Y C 0.099 176.116 175.900 0.194 0.000 0.965 5 Y CA -0.776 57.517 58.100 0.322 0.000 1.108 5 Y CB 1.187 39.865 38.460 0.362 0.000 1.180 5 Y HN 0.704 nan 8.280 nan 0.000 0.458 6 G N 2.045 110.526 108.800 -0.532 0.000 2.816 6 G HA2 0.615 4.575 3.960 0.000 0.000 0.288 6 G HA3 0.615 4.575 3.960 0.000 0.000 0.288 6 G C -1.594 172.858 174.900 -0.747 0.000 1.334 6 G CA -1.056 43.717 45.100 -0.544 0.000 0.978 6 G HN 0.490 nan 8.290 nan 0.000 0.493 7 T N -0.308 114.006 114.554 -0.399 0.000 3.050 7 T HA 0.582 4.932 4.350 0.000 0.000 0.310 7 T C -0.002 174.624 174.700 -0.124 0.000 0.978 7 T CA -0.345 61.606 62.100 -0.247 0.000 1.013 7 T CB 1.473 70.236 68.868 -0.176 0.000 1.000 7 T HN 0.870 nan 8.240 nan 0.000 0.447 8 G N 1.784 110.532 108.800 -0.086 0.000 2.322 8 G HA2 0.616 4.576 3.960 0.000 0.000 0.309 8 G HA3 0.616 4.576 3.960 0.000 0.000 0.309 8 G C -0.499 174.387 174.900 -0.025 0.000 1.121 8 G CA -0.736 44.333 45.100 -0.051 0.000 0.886 8 G HN 0.641 nan 8.290 nan 0.000 0.447 9 R N 2.389 122.879 120.500 -0.016 0.000 2.721 9 R HA 0.289 4.629 4.340 0.000 0.000 0.272 9 R C -0.757 175.541 176.300 -0.002 0.000 1.721 9 R CA -0.592 55.506 56.100 -0.004 0.000 1.325 9 R CB 0.579 30.878 30.300 -0.000 0.000 1.271 9 R HN 0.476 nan 8.270 nan 0.000 0.556 10 R N 2.980 123.478 120.500 -0.003 0.000 2.451 10 R HA 0.172 4.512 4.340 0.000 0.000 0.307 10 R C -1.104 175.194 176.300 -0.003 0.000 0.965 10 R CA -0.707 55.391 56.100 -0.004 0.000 0.865 10 R CB 1.506 31.801 30.300 -0.008 0.000 1.174 10 R HN 0.591 nan 8.270 nan 0.000 0.455 11 K N 3.733 124.132 120.400 -0.002 0.000 5.617 11 K HA -0.229 4.091 4.320 0.000 0.000 0.401 11 K C -0.637 175.964 176.600 0.002 0.000 0.978 11 K CA 0.970 57.256 56.287 -0.001 0.000 1.200 11 K CB -0.270 32.227 32.500 -0.005 0.000 1.863 11 K HN 0.794 nan 8.250 nan 0.000 0.382 12 E N -1.724 118.479 120.200 0.005 0.000 2.228 12 E HA -0.250 4.100 4.350 0.000 0.000 0.213 12 E C -0.889 175.719 176.600 0.013 0.000 1.282 12 E CA 1.553 57.958 56.400 0.009 0.000 0.707 12 E CB -1.308 28.397 29.700 0.007 0.000 1.150 12 E HN 0.778 nan 8.360 nan 0.000 0.362 13 A N -0.550 122.278 122.820 0.013 0.000 2.521 13 A HA 0.505 4.825 4.320 0.000 0.000 0.298 13 A C -0.711 176.883 177.584 0.017 0.000 1.044 13 A CA -0.406 51.643 52.037 0.019 0.000 0.911 13 A CB 1.247 20.258 19.000 0.017 0.000 1.376 13 A HN 0.043 nan 8.150 nan 0.000 0.392 14 V N 0.672 120.599 119.914 0.022 0.000 2.914 14 V HA 0.966 5.086 4.120 0.000 0.000 0.314 14 V C 0.361 176.465 176.094 0.018 0.000 1.084 14 V CA -0.122 62.188 62.300 0.017 0.000 0.963 14 V CB 1.925 33.760 31.823 0.021 0.000 1.025 14 V HN 1.865 nan 8.190 nan 0.000 0.432 15 A N 3.187 126.008 122.820 0.002 0.000 2.449 15 A HA 0.839 5.159 4.320 0.000 0.000 0.302 15 A C -0.679 176.879 177.584 -0.043 0.000 1.048 15 A CA -0.820 51.209 52.037 -0.014 0.000 0.708 15 A CB 1.598 20.599 19.000 0.000 0.000 1.274 15 A HN 0.789 nan 8.150 nan 0.000 0.410 16 R N 0.370 120.820 120.500 -0.083 0.000 2.404 16 R HA 0.566 4.906 4.340 0.000 0.000 0.291 16 R C -1.156 175.003 176.300 -0.236 0.000 1.025 16 R CA -0.372 55.670 56.100 -0.097 0.000 0.991 16 R CB 1.582 31.734 30.300 -0.247 0.000 1.053 16 R HN 0.391 nan 8.270 nan 0.000 0.479 17 V N 5.384 125.215 119.914 -0.138 0.000 2.315 17 V HA 0.282 4.402 4.120 0.000 0.000 0.265 17 V C -0.588 175.622 176.094 0.194 0.000 1.019 17 V CA -0.524 61.724 62.300 -0.086 0.000 0.824 17 V CB -0.021 31.737 31.823 -0.107 0.000 1.072 17 V HN 0.628 nan 8.190 nan 0.000 0.448 18 F N 3.529 123.634 119.950 0.258 0.000 2.370 18 F HA 0.716 5.243 4.527 0.000 0.000 0.324 18 F C 0.133 176.049 175.800 0.193 0.000 1.116 18 F CA -0.902 57.265 58.000 0.279 0.000 1.123 18 F CB 1.391 40.591 39.000 0.333 0.000 1.238 18 F HN 0.185 nan 8.300 nan 0.000 0.536 19 L N 1.454 122.920 121.223 0.406 0.000 2.424 19 L HA 0.618 4.958 4.340 0.000 0.000 0.258 19 L C -1.235 175.875 176.870 0.401 0.000 0.995 19 L CA -0.863 54.155 54.840 0.297 0.000 0.821 19 L CB 2.630 44.682 42.059 -0.012 0.000 1.383 19 L HN 0.525 nan 8.230 nan 0.000 0.410 20 R N 1.564 122.286 120.500 0.372 0.000 2.510 20 R HA 0.390 4.730 4.340 0.000 0.000 0.287 20 R C -2.761 173.690 176.300 0.251 0.000 1.084 20 R CA -1.728 54.558 56.100 0.311 0.000 0.934 20 R CB 1.534 31.938 30.300 0.173 0.000 1.201 20 R HN 0.133 nan 8.270 nan 0.000 0.431 21 P HA 0.099 nan 4.420 nan 0.000 0.254 21 P C -0.347 176.877 177.300 -0.126 0.000 1.186 21 P CA 0.506 63.511 63.100 -0.157 0.000 0.868 21 P CB 0.572 32.220 31.700 -0.087 0.000 0.856 22 G N 2.507 111.205 108.800 -0.170 0.000 2.663 22 G HA2 0.099 4.059 3.960 0.000 0.000 0.299 22 G HA3 0.099 4.059 3.960 0.000 0.000 0.299 22 G C 0.614 175.452 174.900 -0.104 0.000 1.372 22 G CA -0.681 44.363 45.100 -0.093 0.000 0.781 22 G HN 0.260 nan 8.290 nan 0.000 0.491 23 N N -0.398 118.268 118.700 -0.057 0.000 2.139 23 N HA -0.210 4.530 4.740 0.000 0.000 0.199 23 N C 1.707 177.189 175.510 -0.048 0.000 1.003 23 N CA 2.252 55.275 53.050 -0.046 0.000 0.892 23 N CB 0.006 38.482 38.487 -0.018 0.000 1.039 23 N HN 1.297 nan 8.380 nan 0.000 0.461 24 G N 0.651 109.433 108.800 -0.030 0.000 2.296 24 G HA2 -0.236 3.724 3.960 0.000 0.000 0.188 24 G HA3 -0.236 3.724 3.960 0.000 0.000 0.188 24 G C -0.189 174.709 174.900 -0.003 0.000 1.000 24 G CA 0.004 45.094 45.100 -0.017 0.000 0.672 24 G HN 0.469 nan 8.290 nan 0.000 0.483 25 K N 1.451 121.859 120.400 0.013 0.000 2.320 25 K HA 0.420 4.740 4.320 0.000 0.000 0.273 25 K C 0.153 176.777 176.600 0.040 0.000 1.146 25 K CA -0.201 56.106 56.287 0.033 0.000 1.144 25 K CB 0.939 33.464 32.500 0.041 0.000 0.878 25 K HN 0.087 nan 8.250 nan 0.000 0.458 26 V N 3.652 123.576 119.914 0.016 0.000 2.686 26 V HA 0.215 4.335 4.120 0.000 0.000 0.295 26 V C 0.293 176.423 176.094 0.059 0.000 1.057 26 V CA -0.417 61.886 62.300 0.006 0.000 1.012 26 V CB 1.674 33.422 31.823 -0.125 0.000 1.006 26 V HN 0.951 nan 8.190 nan 0.000 0.477 27 T N 2.493 117.073 114.554 0.043 0.000 2.916 27 T HA 0.757 5.107 4.350 0.000 0.000 0.292 27 T C -1.007 173.649 174.700 -0.073 0.000 1.064 27 T CA -0.564 61.549 62.100 0.021 0.000 1.011 27 T CB 2.064 70.972 68.868 0.066 0.000 1.152 27 T HN 0.389 nan 8.240 nan 0.000 0.510 28 V N 2.346 122.186 119.914 -0.123 0.000 2.697 28 V HA 0.334 4.454 4.120 0.000 0.000 0.300 28 V C -0.437 175.487 176.094 -0.283 0.000 1.115 28 V CA -1.033 61.151 62.300 -0.194 0.000 0.912 28 V CB 1.572 33.354 31.823 -0.068 0.000 1.024 28 V HN 0.958 nan 8.190 nan 0.000 0.431 29 N N 2.908 121.446 118.700 -0.271 0.000 2.765 29 N HA -0.201 4.539 4.740 0.000 0.000 0.248 29 N C 0.874 176.289 175.510 -0.158 0.000 1.063 29 N CA 2.338 55.255 53.050 -0.222 0.000 0.862 29 N CB -1.089 37.211 38.487 -0.311 0.000 1.145 29 N HN 1.864 nan 8.380 nan 0.000 0.581 30 G N -0.754 107.977 108.800 -0.115 0.000 2.237 30 G HA2 -0.134 3.826 3.960 0.000 0.000 0.153 30 G HA3 -0.134 3.826 3.960 0.000 0.000 0.153 30 G C -0.500 174.356 174.900 -0.074 0.000 1.039 30 G CA 0.217 45.293 45.100 -0.039 0.000 0.719 30 G HN 0.687 nan 8.290 nan 0.000 0.491 31 Q N -0.442 119.298 119.800 -0.101 0.000 2.522 31 Q HA 0.442 4.782 4.340 0.000 0.000 0.285 31 Q C -1.539 174.437 176.000 -0.040 0.000 0.982 31 Q CA -0.918 54.833 55.803 -0.087 0.000 0.805 31 Q CB 1.635 30.276 28.738 -0.161 0.000 1.457 31 Q HN 0.124 nan 8.270 nan 0.000 0.394 32 D N 1.181 121.581 120.400 -0.000 0.000 2.414 32 D HA -0.024 4.616 4.640 0.000 0.000 0.242 32 D C 0.723 177.077 176.300 0.091 0.000 1.129 32 D CA 0.128 54.162 54.000 0.057 0.000 0.885 32 D CB 0.612 41.445 40.800 0.055 0.000 1.198 32 D HN 0.512 nan 8.370 nan 0.000 0.437 33 F N 3.940 123.875 119.950 -0.025 0.000 2.032 33 F HA -0.264 4.263 4.527 0.000 0.000 0.297 33 F C 1.050 176.854 175.800 0.007 0.000 1.125 33 F CA 1.546 59.538 58.000 -0.013 0.000 1.202 33 F CB -0.592 38.438 39.000 0.049 0.000 0.958 33 F HN 0.355 nan 8.300 nan 0.000 0.491 34 N N 0.995 119.692 118.700 -0.005 0.000 3.254 34 N HA 0.102 4.842 4.740 0.000 0.000 0.308 34 N C 0.623 176.104 175.510 -0.048 0.000 1.281 34 N CA 0.557 53.543 53.050 -0.108 0.000 1.212 34 N CB 0.012 38.488 38.487 -0.018 0.000 1.478 34 N HN 0.670 nan 8.380 nan 0.000 0.548 35 E N -1.208 118.959 120.200 -0.055 0.000 2.370 35 E HA -0.089 4.261 4.350 0.000 0.000 0.195 35 E C 0.270 176.880 176.600 0.016 0.000 1.001 35 E CA -0.038 56.353 56.400 -0.016 0.000 1.531 35 E CB -0.226 29.470 29.700 -0.007 0.000 2.982 35 E HN 0.222 nan 8.360 nan 0.000 1.057 36 Y N 1.123 121.280 120.300 -0.239 0.000 2.159 36 Y HA 0.196 4.746 4.550 0.000 0.000 0.285 36 Y C 0.557 176.336 175.900 -0.203 0.000 1.106 36 Y CA 0.837 58.743 58.100 -0.323 0.000 1.095 36 Y CB -0.390 37.673 38.460 -0.661 0.000 1.015 36 Y HN -0.040 nan 8.280 nan 0.000 0.491 37 F N 3.212 123.034 119.950 -0.213 0.000 2.651 37 F HA 0.112 4.639 4.527 0.000 0.000 0.369 37 F C 0.648 176.294 175.800 -0.257 0.000 1.187 37 F CA -0.539 57.237 58.000 -0.373 0.000 1.335 37 F CB -0.479 38.220 39.000 -0.502 0.000 1.707 37 F HN 0.029 nan 8.300 nan 0.000 0.637 38 Q N 0.922 120.722 119.800 -0.000 0.000 2.274 38 Q HA 0.014 4.354 4.340 0.000 0.000 0.280 38 Q C 1.361 177.343 176.000 -0.030 0.000 1.047 38 Q CA 0.830 56.621 55.803 -0.020 0.000 0.907 38 Q CB 1.206 29.945 28.738 0.001 0.000 1.171 38 Q HN 0.883 nan 8.270 nan 0.000 0.381 39 G N 3.250 112.024 108.800 -0.042 0.000 2.249 39 G HA2 -0.291 3.669 3.960 0.000 0.000 0.273 39 G HA3 -0.291 3.669 3.960 0.000 0.000 0.273 39 G C 0.434 175.303 174.900 -0.053 0.000 0.995 39 G CA 0.134 45.209 45.100 -0.042 0.000 0.671 39 G HN 0.556 nan 8.290 nan 0.000 0.539 40 L N 0.965 122.146 121.223 -0.071 0.000 2.615 40 L HA 0.038 4.378 4.340 0.000 0.000 0.271 40 L C 1.894 178.708 176.870 -0.093 0.000 1.183 40 L CA 0.112 54.895 54.840 -0.095 0.000 0.933 40 L CB 0.835 42.804 42.059 -0.150 0.000 1.199 40 L HN 0.014 nan 8.230 nan 0.000 0.487 41 V N 4.001 123.873 119.914 -0.071 0.000 3.519 41 V HA -0.138 3.982 4.120 0.000 0.000 0.272 41 V C 1.523 177.581 176.094 -0.061 0.000 1.238 41 V CA 1.190 63.457 62.300 -0.054 0.000 1.194 41 V CB -1.238 30.561 31.823 -0.041 0.000 0.923 41 V HN 0.784 nan 8.190 nan 0.000 0.517 42 R N -1.418 119.027 120.500 -0.092 0.000 2.494 42 R HA 0.401 4.741 4.340 0.000 0.000 0.400 42 R C 1.639 177.851 176.300 -0.147 0.000 0.856 42 R CA 0.628 56.670 56.100 -0.097 0.000 1.112 42 R CB 0.158 30.395 30.300 -0.104 0.000 1.697 42 R HN 0.330 nan 8.270 nan 0.000 0.544 43 A N 0.366 123.087 122.820 -0.165 0.000 1.845 43 A HA -0.117 4.203 4.320 0.000 0.000 0.215 43 A C 1.650 179.242 177.584 0.013 0.000 1.195 43 A CA 1.771 53.665 52.037 -0.238 0.000 0.616 43 A CB -0.632 18.204 19.000 -0.273 0.000 0.832 43 A HN 0.226 nan 8.150 nan 0.000 0.443 44 V N -2.479 117.496 119.914 0.101 0.000 3.488 44 V HA 0.222 4.342 4.120 0.000 0.000 0.273 44 V C 1.935 178.121 176.094 0.153 0.000 1.209 44 V CA 1.184 63.653 62.300 0.281 0.000 1.179 44 V CB -1.541 30.392 31.823 0.184 0.000 0.842 44 V HN 0.528 nan 8.190 nan 0.000 0.515 45 A N 0.765 123.628 122.820 0.073 0.000 1.929 45 A HA 0.300 4.620 4.320 0.000 0.000 0.216 45 A C 2.375 179.966 177.584 0.011 0.000 1.176 45 A CA 1.438 53.490 52.037 0.025 0.000 0.628 45 A CB -0.653 18.334 19.000 -0.021 0.000 0.816 45 A HN 1.010 nan 8.150 nan 0.000 0.444 46 A N -1.135 121.697 122.820 0.019 0.000 2.168 46 A HA 0.239 4.559 4.320 0.000 0.000 0.215 46 A C 1.576 179.106 177.584 -0.091 0.000 1.152 46 A CA 0.877 52.897 52.037 -0.027 0.000 0.716 46 A CB -0.289 18.715 19.000 0.008 0.000 0.794 46 A HN 0.349 nan 8.150 nan 0.000 0.465 47 L N -0.808 120.369 121.223 -0.077 0.000 2.567 47 L HA 0.100 4.440 4.340 0.000 0.000 0.225 47 L C 2.002 178.781 176.870 -0.152 0.000 1.119 47 L CA 1.176 55.923 54.840 -0.156 0.000 0.871 47 L CB -0.354 41.609 42.059 -0.159 0.000 1.036 47 L HN 0.462 nan 8.230 nan 0.000 0.459 48 E N 1.428 121.553 120.200 -0.124 0.000 2.097 48 E HA -0.186 4.164 4.350 0.000 0.000 0.196 48 E C -0.728 175.652 176.600 -0.367 0.000 1.000 48 E CA 1.673 57.998 56.400 -0.125 0.000 0.804 48 E CB -1.103 28.595 29.700 -0.004 0.000 0.740 48 E HN 0.297 nan 8.360 nan 0.000 0.454 49 P HA -0.132 nan 4.420 nan 0.000 0.229 49 P C 0.798 177.799 177.300 -0.497 0.000 1.150 49 P CA 1.040 63.559 63.100 -0.968 0.000 0.765 49 P CB -0.005 31.267 31.700 -0.713 0.000 0.783 50 L N -1.700 119.336 121.223 -0.312 0.000 2.556 50 L HA 0.227 4.567 4.340 0.000 0.000 0.226 50 L C 2.159 178.969 176.870 -0.099 0.000 1.089 50 L CA 0.130 54.853 54.840 -0.194 0.000 0.864 50 L CB -0.323 41.635 42.059 -0.169 0.000 1.067 50 L HN -0.255 nan 8.230 nan 0.000 0.477 51 R N 0.357 120.811 120.500 -0.076 0.000 2.391 51 R HA 0.132 4.472 4.340 0.000 0.000 0.225 51 R C 1.388 177.717 176.300 0.048 0.000 1.079 51 R CA 0.633 56.733 56.100 -0.000 0.000 1.147 51 R CB -0.055 30.259 30.300 0.023 0.000 1.103 51 R HN 0.302 nan 8.270 nan 0.000 0.499 52 A N -1.184 121.662 122.820 0.044 0.000 1.997 52 A HA 0.094 4.414 4.320 0.000 0.000 0.198 52 A C 1.562 179.213 177.584 0.112 0.000 1.449 52 A CA 0.325 52.427 52.037 0.109 0.000 0.908 52 A CB 0.022 19.125 19.000 0.172 0.000 0.984 52 A HN 0.100 nan 8.150 nan 0.000 0.487 53 V N -2.378 117.578 119.914 0.070 0.000 2.298 53 V HA 0.185 4.305 4.120 0.000 0.000 0.226 53 V C 0.980 177.125 176.094 0.084 0.000 1.053 53 V CA 1.522 63.880 62.300 0.096 0.000 1.029 53 V CB -0.483 31.301 31.823 -0.065 0.000 0.659 53 V HN 0.378 nan 8.190 nan 0.000 0.470 54 D N -0.925 119.499 120.400 0.039 0.000 4.172 54 D HA 0.086 4.726 4.640 0.000 0.000 0.230 54 D C 0.226 176.546 176.300 0.035 0.000 0.582 54 D CA 0.624 54.648 54.000 0.041 0.000 0.695 54 D CB -0.658 40.177 40.800 0.058 0.000 1.689 54 D HN 0.684 nan 8.370 nan 0.000 0.148 55 A N 1.536 124.382 122.820 0.045 0.000 2.923 55 A HA 0.491 4.811 4.320 0.000 0.000 0.306 55 A C 0.956 178.568 177.584 0.047 0.000 1.542 55 A CA -0.187 51.917 52.037 0.113 0.000 1.225 55 A CB -0.248 18.972 19.000 0.368 0.000 1.147 55 A HN 0.256 nan 8.150 nan 0.000 0.542 56 L N 1.565 122.793 121.223 0.008 0.000 2.640 56 L HA 0.410 4.750 4.340 0.000 0.000 0.230 56 L C 1.082 177.939 176.870 -0.022 0.000 1.123 56 L CA 0.819 55.649 54.840 -0.017 0.000 0.900 56 L CB 0.636 42.687 42.059 -0.014 0.000 1.146 56 L HN 0.687 nan 8.230 nan 0.000 0.484 57 G N -2.689 106.096 108.800 -0.024 0.000 5.540 57 G HA2 0.016 3.976 3.960 0.000 0.000 0.197 57 G HA3 0.016 3.976 3.960 0.000 0.000 0.197 57 G C -0.109 174.711 174.900 -0.134 0.000 0.747 57 G CA -0.215 44.853 45.100 -0.053 0.000 0.706 57 G HN 0.257 nan 8.290 nan 0.000 0.292 58 H N -0.576 118.361 119.070 -0.222 0.000 2.594 58 H HA 0.531 5.087 4.556 0.000 0.000 0.279 58 H C -0.298 174.269 175.328 -1.270 0.000 1.042 58 H CA -0.491 55.152 56.048 -0.676 0.000 1.177 58 H CB 0.251 29.533 29.762 -0.799 0.000 1.524 58 H HN 0.365 nan 8.280 nan 0.000 0.537 59 F N -0.212 119.669 119.950 -0.115 0.000 2.615 59 F HA 0.349 4.876 4.527 0.000 0.000 0.312 59 F C -0.691 175.072 175.800 -0.063 0.000 1.119 59 F CA -1.387 56.548 58.000 -0.108 0.000 0.979 59 F CB 1.687 40.560 39.000 -0.212 0.000 1.266 59 F HN -0.053 nan 8.300 nan 0.000 0.444 60 D N 2.806 123.291 120.400 0.142 0.000 2.741 60 D HA 0.260 4.900 4.640 0.000 0.000 0.233 60 D C 0.209 176.606 176.300 0.161 0.000 1.160 60 D CA 0.127 54.195 54.000 0.113 0.000 1.003 60 D CB 0.850 41.706 40.800 0.094 0.000 1.064 60 D HN 0.626 nan 8.370 nan 0.000 0.503 61 A N 2.575 125.470 122.820 0.126 0.000 2.729 61 A HA -0.101 4.219 4.320 0.000 0.000 0.291 61 A C 0.146 177.811 177.584 0.134 0.000 1.574 61 A CA -0.072 52.028 52.037 0.105 0.000 1.194 61 A CB -0.850 18.143 19.000 -0.012 0.000 1.047 61 A HN 0.427 nan 8.150 nan 0.000 0.578 62 Y N 2.607 122.975 120.300 0.113 0.000 2.480 62 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 62 Y C -0.015 175.912 175.900 0.045 0.000 1.220 62 Y CA -0.006 58.160 58.100 0.110 0.000 1.430 62 Y CB 0.240 38.825 38.460 0.207 0.000 1.311 62 Y HN 0.558 nan 8.280 nan 0.000 0.575 63 I N 3.737 123.871 120.570 -0.727 0.000 2.984 63 I HA 0.265 4.435 4.170 0.000 0.000 0.303 63 I C -1.103 174.639 176.117 -0.626 0.000 1.381 63 I CA -0.819 60.117 61.300 -0.607 0.000 0.988 63 I CB 2.673 40.532 38.000 -0.235 0.000 1.307 63 I HN 0.621 nan 8.210 nan 0.000 0.460 64 T N 3.516 117.815 114.554 -0.424 0.000 3.032 64 T HA 0.599 4.949 4.350 0.000 0.000 0.312 64 T C -2.099 172.528 174.700 -0.122 0.000 1.078 64 T CA -0.480 61.467 62.100 -0.256 0.000 1.028 64 T CB 1.663 70.396 68.868 -0.225 0.000 1.091 64 T HN 0.443 nan 8.240 nan 0.000 0.457 65 V N 6.407 126.307 119.914 -0.024 0.000 2.577 65 V HA 0.770 4.890 4.120 0.000 0.000 0.303 65 V C -1.080 175.051 176.094 0.061 0.000 1.042 65 V CA -0.641 61.685 62.300 0.044 0.000 0.872 65 V CB 1.676 33.581 31.823 0.137 0.000 0.998 65 V HN 0.967 nan 8.190 nan 0.000 0.423 66 R N 4.339 124.866 120.500 0.044 0.000 2.778 66 R HA 0.785 5.125 4.340 0.000 0.000 0.277 66 R C 0.296 176.627 176.300 0.050 0.000 0.977 66 R CA -0.174 55.953 56.100 0.045 0.000 0.950 66 R CB 1.840 32.156 30.300 0.027 0.000 1.165 66 R HN 1.439 nan 8.270 nan 0.000 0.474 67 G N 0.282 109.112 108.800 0.051 0.000 3.087 67 G HA2 0.092 4.052 3.960 0.000 0.000 0.680 67 G HA3 0.092 4.052 3.960 0.000 0.000 0.680 67 G C 0.320 175.247 174.900 0.045 0.000 1.626 67 G CA -0.092 45.034 45.100 0.044 0.000 1.157 67 G HN 1.096 nan 8.290 nan 0.000 0.599 68 G N -0.325 108.497 108.800 0.036 0.000 2.416 68 G HA2 0.585 4.545 3.960 0.000 0.000 0.203 68 G HA3 0.585 4.545 3.960 0.000 0.000 0.203 68 G C 0.558 175.474 174.900 0.027 0.000 1.227 68 G CA 0.659 45.775 45.100 0.026 0.000 1.041 68 G HN 2.757 nan 8.290 nan 0.000 0.546 69 G N -1.029 107.777 108.800 0.012 0.000 2.482 69 G HA2 0.609 4.569 3.960 0.000 0.000 0.317 69 G HA3 0.609 4.569 3.960 0.000 0.000 0.317 69 G C 0.541 175.428 174.900 -0.022 0.000 1.241 69 G CA 0.323 45.423 45.100 0.000 0.000 0.967 69 G HN 0.734 nan 8.290 nan 0.000 0.482 70 K N 0.346 120.728 120.400 -0.031 0.000 2.293 70 K HA -0.170 4.150 4.320 0.000 0.000 0.204 70 K C 2.451 178.916 176.600 -0.226 0.000 1.045 70 K CA 1.732 57.959 56.287 -0.100 0.000 0.933 70 K CB 0.141 32.585 32.500 -0.093 0.000 0.736 70 K HN 0.400 nan 8.250 nan 0.000 0.463 71 S N -0.586 115.017 115.700 -0.161 0.000 2.387 71 S HA -0.006 4.464 4.470 0.000 0.000 0.221 71 S C 2.091 176.606 174.600 -0.142 0.000 1.041 71 S CA 0.851 58.942 58.200 -0.181 0.000 0.959 71 S CB -0.166 62.963 63.200 -0.119 0.000 0.843 71 S HN 0.411 nan 8.310 nan 0.000 0.488 72 G N 1.254 110.004 108.800 -0.084 0.000 2.475 72 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 72 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 72 G C 1.463 176.334 174.900 -0.048 0.000 1.125 72 G CA 0.933 46.002 45.100 -0.052 0.000 0.755 72 G HN 0.631 nan 8.290 nan 0.000 0.565 73 Q N -0.218 119.549 119.800 -0.055 0.000 2.049 73 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 73 Q C 2.683 178.644 176.000 -0.064 0.000 0.971 73 Q CA 0.868 56.665 55.803 -0.010 0.000 0.833 73 Q CB -0.188 28.600 28.738 0.084 0.000 0.896 73 Q HN 0.524 nan 8.270 nan 0.000 0.434 74 I N 1.744 122.177 120.570 -0.228 0.000 2.208 74 I HA -0.292 3.878 4.170 0.000 0.000 0.245 74 I C 1.766 177.813 176.117 -0.116 0.000 1.097 74 I CA 1.215 62.362 61.300 -0.256 0.000 1.363 74 I CB -0.427 37.330 38.000 -0.406 0.000 1.051 74 I HN 0.194 nan 8.210 nan 0.000 0.413 75 D N 0.949 121.290 120.400 -0.098 0.000 2.178 75 D HA -0.142 4.498 4.640 0.000 0.000 0.201 75 D C 2.151 178.433 176.300 -0.031 0.000 0.980 75 D CA 1.567 55.536 54.000 -0.051 0.000 0.842 75 D CB 0.141 40.915 40.800 -0.044 0.000 0.948 75 D HN 0.423 nan 8.370 nan 0.000 0.472 76 A N 1.142 123.944 122.820 -0.030 0.000 1.850 76 A HA -0.030 4.290 4.320 0.000 0.000 0.212 76 A C 2.323 179.891 177.584 -0.026 0.000 1.208 76 A CA 0.320 52.346 52.037 -0.019 0.000 0.609 76 A CB -0.671 18.326 19.000 -0.006 0.000 0.860 76 A HN 0.071 nan 8.150 nan 0.000 0.448 77 I N 0.365 120.926 120.570 -0.014 0.000 2.185 77 I HA -0.360 3.810 4.170 0.000 0.000 0.246 77 I C 2.491 178.573 176.117 -0.058 0.000 1.088 77 I CA 2.072 63.360 61.300 -0.020 0.000 1.347 77 I CB -0.377 37.648 38.000 0.042 0.000 1.041 77 I HN 0.439 nan 8.210 nan 0.000 0.415 78 K N 0.956 121.322 120.400 -0.057 0.000 2.228 78 K HA -0.244 4.076 4.320 0.000 0.000 0.205 78 K C 2.155 178.696 176.600 -0.097 0.000 1.045 78 K CA 1.435 57.670 56.287 -0.087 0.000 0.931 78 K CB -0.045 32.426 32.500 -0.049 0.000 0.727 78 K HN 0.299 nan 8.250 nan 0.000 0.458 79 L N 0.397 121.583 121.223 -0.063 0.000 2.102 79 L HA 0.036 4.376 4.340 0.000 0.000 0.202 79 L C 2.272 179.087 176.870 -0.092 0.000 1.076 79 L CA 1.991 56.799 54.840 -0.054 0.000 0.761 79 L CB -1.478 40.564 42.059 -0.029 0.000 0.921 79 L HN 0.378 nan 8.230 nan 0.000 0.444 80 G N 0.944 109.679 108.800 -0.109 0.000 2.469 80 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 80 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 80 G C 1.449 176.255 174.900 -0.157 0.000 1.150 80 G CA 0.841 45.850 45.100 -0.152 0.000 0.763 80 G HN 0.365 nan 8.290 nan 0.000 0.561 81 I N 1.608 122.081 120.570 -0.161 0.000 2.657 81 I HA -0.076 4.094 4.170 0.000 0.000 0.261 81 I C 2.767 178.753 176.117 -0.219 0.000 1.212 81 I CA 0.898 62.075 61.300 -0.206 0.000 1.453 81 I CB -1.276 36.588 38.000 -0.226 0.000 1.092 81 I HN 0.283 nan 8.210 nan 0.000 0.452 82 A N 0.621 123.338 122.820 -0.170 0.000 1.920 82 A HA -0.011 4.309 4.320 0.000 0.000 0.209 82 A C 2.307 179.842 177.584 -0.081 0.000 1.229 82 A CA 0.142 52.101 52.037 -0.130 0.000 0.671 82 A CB -0.352 18.602 19.000 -0.077 0.000 0.886 82 A HN 0.259 nan 8.150 nan 0.000 0.461 83 R N -0.123 120.327 120.500 -0.084 0.000 2.366 83 R HA 0.122 4.462 4.340 0.000 0.000 0.201 83 R C 1.210 177.468 176.300 -0.071 0.000 1.057 83 R CA 0.856 56.912 56.100 -0.073 0.000 1.086 83 R CB -0.247 29.988 30.300 -0.109 0.000 0.914 83 R HN 0.489 nan 8.270 nan 0.000 0.476 84 A N -0.069 122.707 122.820 -0.074 0.000 2.016 84 A HA 0.061 4.381 4.320 0.000 0.000 0.202 84 A C 1.530 179.112 177.584 -0.004 0.000 1.632 84 A CA 0.015 52.036 52.037 -0.026 0.000 0.891 84 A CB -0.242 18.697 19.000 -0.101 0.000 1.103 84 A HN 0.321 nan 8.150 nan 0.000 0.547 85 L N -0.736 120.402 121.223 -0.141 0.000 2.551 85 L HA 0.027 4.367 4.340 0.000 0.000 0.230 85 L C 1.736 178.574 176.870 -0.054 0.000 1.163 85 L CA 1.382 56.107 54.840 -0.192 0.000 0.826 85 L CB -0.990 40.885 42.059 -0.307 0.000 0.943 85 L HN 0.145 nan 8.230 nan 0.000 0.452 86 V N -1.039 118.892 119.914 0.027 0.000 2.685 86 V HA -0.107 4.013 4.120 0.000 0.000 0.244 86 V C 2.527 178.691 176.094 0.117 0.000 1.054 86 V CA 1.389 63.740 62.300 0.084 0.000 1.076 86 V CB 0.465 32.326 31.823 0.064 0.000 0.725 86 V HN 0.716 nan 8.190 nan 0.000 0.467 87 Q N -0.482 119.401 119.800 0.139 0.000 1.948 87 Q HA -0.256 4.084 4.340 0.000 0.000 0.205 87 Q C 1.962 178.055 176.000 0.155 0.000 0.992 87 Q CA 2.639 58.532 55.803 0.150 0.000 0.849 87 Q CB -0.405 28.465 28.738 0.220 0.000 0.918 87 Q HN 0.718 nan 8.270 nan 0.000 0.421 88 Y N 0.379 120.727 120.300 0.081 0.000 2.680 88 Y HA 0.048 4.598 4.550 0.000 0.000 0.303 88 Y C -0.007 175.958 175.900 0.107 0.000 1.166 88 Y CA 0.538 58.687 58.100 0.082 0.000 1.344 88 Y CB 0.277 38.829 38.460 0.154 0.000 1.002 88 Y HN 0.109 nan 8.280 nan 0.000 0.537 89 N N -0.482 118.355 118.700 0.227 0.000 2.875 89 N HA 0.081 4.821 4.740 0.000 0.000 0.253 89 N C -2.513 173.152 175.510 0.258 0.000 1.296 89 N CA -0.712 52.493 53.050 0.258 0.000 0.816 89 N CB 1.806 40.433 38.487 0.234 0.000 1.504 89 N HN -0.095 nan 8.380 nan 0.000 0.582 90 P HA -0.009 nan 4.420 nan 0.000 0.225 90 P C 0.241 177.619 177.300 0.130 0.000 1.156 90 P CA 0.913 64.092 63.100 0.132 0.000 0.787 90 P CB 0.678 32.427 31.700 0.081 0.000 0.802 91 D N -0.547 119.940 120.400 0.145 0.000 2.234 91 D HA -0.113 4.527 4.640 0.000 0.000 0.205 91 D C 0.745 177.023 176.300 -0.037 0.000 0.962 91 D CA 0.810 54.818 54.000 0.014 0.000 0.855 91 D CB -0.819 39.927 40.800 -0.090 0.000 0.951 91 D HN 0.286 nan 8.370 nan 0.000 0.500 92 Y N 1.173 121.500 120.300 0.045 0.000 3.180 92 Y HA 0.083 4.633 4.550 0.000 0.000 0.386 92 Y C 1.844 177.771 175.900 0.044 0.000 1.054 92 Y CA -0.153 57.974 58.100 0.044 0.000 2.020 92 Y CB -0.369 38.116 38.460 0.042 0.000 2.171 92 Y HN -0.221 nan 8.280 nan 0.000 0.415 93 R N 1.509 122.074 120.500 0.109 0.000 2.064 93 R HA 0.145 4.485 4.340 0.000 0.000 0.221 93 R C 2.009 178.349 176.300 0.066 0.000 1.136 93 R CA 1.139 57.289 56.100 0.084 0.000 0.980 93 R CB -0.608 29.724 30.300 0.052 0.000 0.876 93 R HN 0.279 nan 8.270 nan 0.000 0.437 94 A N 0.838 123.681 122.820 0.037 0.000 2.253 94 A HA -0.094 4.226 4.320 0.000 0.000 0.203 94 A C 1.212 178.824 177.584 0.047 0.000 1.272 94 A CA 1.535 53.589 52.037 0.028 0.000 0.847 94 A CB -0.535 18.468 19.000 0.005 0.000 0.772 94 A HN 0.493 nan 8.150 nan 0.000 0.494 95 K N -2.574 117.879 120.400 0.088 0.000 2.443 95 K HA 0.304 4.624 4.320 0.000 0.000 0.200 95 K C 1.134 177.838 176.600 0.172 0.000 1.278 95 K CA 0.239 56.603 56.287 0.129 0.000 0.925 95 K CB -0.394 32.214 32.500 0.180 0.000 1.225 95 K HN 0.059 nan 8.250 nan 0.000 0.514 96 L N 1.276 122.599 121.223 0.167 0.000 2.270 96 L HA 0.264 4.604 4.340 0.000 0.000 0.210 96 L C 2.133 179.072 176.870 0.115 0.000 1.104 96 L CA 1.512 56.468 54.840 0.194 0.000 0.804 96 L CB -0.124 42.024 42.059 0.148 0.000 0.937 96 L HN 0.376 nan 8.230 nan 0.000 0.450 97 K N -0.753 119.683 120.400 0.061 0.000 2.102 97 K HA 0.079 4.399 4.320 0.000 0.000 0.208 97 K C -0.523 176.066 176.600 -0.018 0.000 1.027 97 K CA 0.591 56.891 56.287 0.021 0.000 0.958 97 K CB -0.808 31.705 32.500 0.022 0.000 0.819 97 K HN 0.058 nan 8.250 nan 0.000 0.453 98 P HA -0.200 nan 4.420 nan 0.000 0.213 98 P C 1.327 178.575 177.300 -0.088 0.000 1.170 98 P CA 0.899 63.975 63.100 -0.040 0.000 0.902 98 P CB 0.037 31.723 31.700 -0.023 0.000 0.789 99 L N -1.315 119.846 121.223 -0.105 0.000 2.450 99 L HA 0.011 4.351 4.340 0.000 0.000 0.224 99 L C 0.641 177.250 176.870 -0.434 0.000 1.149 99 L CA 1.723 56.423 54.840 -0.233 0.000 0.816 99 L CB -1.947 40.010 42.059 -0.170 0.000 0.932 99 L HN 0.205 nan 8.230 nan 0.000 0.449 100 G N -0.478 108.163 108.800 -0.266 0.000 3.168 100 G HA2 -0.310 3.650 3.960 0.000 0.000 0.268 100 G HA3 -0.310 3.650 3.960 0.000 0.000 0.268 100 G C 0.065 174.735 174.900 -0.383 0.000 0.800 100 G CA 0.223 45.177 45.100 -0.244 0.000 0.765 100 G HN 0.445 nan 8.290 nan 0.000 0.368 101 F N 0.718 120.663 119.950 -0.009 0.000 2.866 101 F HA 0.240 4.767 4.527 0.000 0.000 0.400 101 F C 0.823 176.611 175.800 -0.020 0.000 0.898 101 F CA -0.620 57.370 58.000 -0.016 0.000 1.010 101 F CB 0.420 39.411 39.000 -0.015 0.000 1.168 101 F HN 0.441 nan 8.300 nan 0.000 0.575 102 L N 2.956 124.279 121.223 0.166 0.000 2.297 102 L HA 0.568 4.908 4.340 0.000 0.000 0.277 102 L C -1.023 175.879 176.870 0.053 0.000 1.040 102 L CA 0.585 55.476 54.840 0.084 0.000 0.867 102 L CB -0.040 42.057 42.059 0.064 0.000 1.244 102 L HN 0.083 nan 8.230 nan 0.000 0.433 103 T N 3.299 117.879 114.554 0.043 0.000 3.159 103 T HA 0.344 4.694 4.350 0.000 0.000 0.343 103 T C 0.807 175.517 174.700 0.017 0.000 1.364 103 T CA -0.750 61.365 62.100 0.024 0.000 1.102 103 T CB 2.138 71.017 68.868 0.018 0.000 1.263 103 T HN 0.308 nan 8.240 nan 0.000 0.477 104 R N 0.924 121.430 120.500 0.009 0.000 2.073 104 R HA 0.054 4.394 4.340 0.000 0.000 0.229 104 R C -0.055 176.247 176.300 0.003 0.000 1.120 104 R CA 0.911 57.014 56.100 0.005 0.000 0.967 104 R CB -0.618 29.685 30.300 0.004 0.000 0.862 104 R HN 0.946 nan 8.270 nan 0.000 0.436 105 D N -1.584 118.817 120.400 0.002 0.000 3.437 105 D HA -0.156 4.484 4.640 0.000 0.000 0.243 105 D C 0.380 176.679 176.300 -0.002 0.000 1.104 105 D CA 0.718 54.717 54.000 -0.001 0.000 1.009 105 D CB -0.644 40.156 40.800 -0.001 0.000 0.937 105 D HN 0.295 nan 8.370 nan 0.000 0.417 106 A N 3.336 126.156 122.820 -0.001 0.000 2.186 106 A HA -0.147 4.173 4.320 0.000 0.000 0.219 106 A C 1.269 178.851 177.584 -0.002 0.000 1.159 106 A CA 0.840 52.876 52.037 -0.001 0.000 0.680 106 A CB -0.101 18.899 19.000 -0.001 0.000 0.787 106 A HN 0.543 nan 8.150 nan 0.000 0.467 107 R N 0.504 121.002 120.500 -0.003 0.000 3.716 107 R HA 0.117 4.457 4.340 0.000 0.000 0.303 107 R C -0.433 175.864 176.300 -0.004 0.000 0.831 107 R CA 0.459 56.556 56.100 -0.004 0.000 0.969 107 R CB -0.929 29.367 30.300 -0.006 0.000 0.957 107 R HN 0.364 nan 8.270 nan 0.000 0.374 108 V N -0.743 119.169 119.914 -0.003 0.000 2.604 108 V HA 0.362 4.482 4.120 0.000 0.000 0.305 108 V C 0.550 176.642 176.094 -0.003 0.000 1.043 108 V CA -1.322 60.976 62.300 -0.003 0.000 0.888 108 V CB 1.916 33.737 31.823 -0.003 0.000 0.995 108 V HN 0.170 nan 8.190 nan 0.000 0.429 109 V N 4.609 124.521 119.914 -0.003 0.000 2.625 109 V HA 0.027 4.147 4.120 0.000 0.000 0.305 109 V C 0.915 177.007 176.094 -0.004 0.000 1.055 109 V CA 0.585 62.883 62.300 -0.002 0.000 1.209 109 V CB -0.281 31.541 31.823 -0.001 0.000 0.877 109 V HN 1.195 nan 8.190 nan 0.000 0.489 110 E N 6.349 126.547 120.200 -0.003 0.000 2.319 110 E HA 0.373 4.723 4.350 0.000 0.000 0.268 110 E C 0.385 176.978 176.600 -0.010 0.000 1.050 110 E CA -1.013 55.384 56.400 -0.006 0.000 0.878 110 E CB 1.012 30.709 29.700 -0.004 0.000 1.066 110 E HN 0.584 nan 8.360 nan 0.000 0.406 111 R N 1.471 121.959 120.500 -0.019 0.000 2.545 111 R HA -0.179 4.161 4.340 0.000 0.000 0.269 111 R C -0.396 175.884 176.300 -0.034 0.000 0.970 111 R CA 0.596 56.676 56.100 -0.033 0.000 1.096 111 R CB 0.403 30.674 30.300 -0.047 0.000 0.889 111 R HN 0.680 nan 8.270 nan 0.000 0.422 112 K N 3.416 123.790 120.400 -0.044 0.000 2.262 112 K HA 0.164 4.484 4.320 0.000 0.000 0.282 112 K C -0.987 175.563 176.600 -0.082 0.000 1.066 112 K CA -0.541 55.722 56.287 -0.040 0.000 0.901 112 K CB 0.915 33.398 32.500 -0.029 0.000 1.089 112 K HN 0.327 nan 8.250 nan 0.000 0.476 113 K N 2.709 123.074 120.400 -0.058 0.000 2.148 113 K HA 0.243 4.563 4.320 0.000 0.000 0.239 113 K C -0.734 175.877 176.600 0.017 0.000 1.018 113 K CA -0.418 55.809 56.287 -0.101 0.000 0.923 113 K CB 0.362 32.878 32.500 0.027 0.000 1.117 113 K HN 0.553 nan 8.250 nan 0.000 0.477 114 Y N -1.394 118.888 120.300 -0.030 0.000 2.309 114 Y HA 0.413 4.963 4.550 0.000 0.000 0.327 114 Y C 1.222 177.090 175.900 -0.052 0.000 1.172 114 Y CA -0.848 57.225 58.100 -0.044 0.000 1.280 114 Y CB 0.606 39.044 38.460 -0.036 0.000 1.234 114 Y HN 0.715 nan 8.280 nan 0.000 0.512 115 G N 2.157 111.011 108.800 0.090 0.000 2.143 115 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 115 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 115 G C -0.360 174.537 174.900 -0.004 0.000 0.991 115 G CA -0.286 44.808 45.100 -0.011 0.000 0.689 115 G HN 0.490 nan 8.290 nan 0.000 0.522 116 K N 0.141 120.542 120.400 0.002 0.000 2.723 116 K HA 0.307 4.627 4.320 0.000 0.000 0.229 116 K C 0.939 177.552 176.600 0.022 0.000 1.022 116 K CA -0.794 55.516 56.287 0.038 0.000 1.045 116 K CB 0.423 32.967 32.500 0.072 0.000 1.227 116 K HN 0.322 nan 8.250 nan 0.000 0.516 117 H N 1.639 120.728 119.070 0.032 0.000 2.375 117 H HA -0.191 4.365 4.556 0.000 0.000 0.289 117 H C -0.343 174.996 175.328 0.019 0.000 1.121 117 H CA 1.621 57.683 56.048 0.023 0.000 1.207 117 H CB 0.383 30.156 29.762 0.019 0.000 1.355 117 H HN 0.291 nan 8.280 nan 0.000 0.486 118 K N -1.077 119.407 120.400 0.140 0.000 2.740 118 K HA 0.444 4.764 4.320 0.000 0.000 0.246 118 K C 0.402 177.036 176.600 0.055 0.000 1.021 118 K CA 0.360 56.694 56.287 0.078 0.000 1.021 118 K CB 2.466 35.008 32.500 0.070 0.000 1.233 118 K HN 0.166 nan 8.250 nan 0.000 0.497 119 A N 2.550 125.391 122.820 0.036 0.000 1.271 119 A HA -0.387 3.933 4.320 0.000 0.000 0.306 119 A C 1.410 179.018 177.584 0.041 0.000 1.266 119 A CA 2.438 54.491 52.037 0.027 0.000 1.093 119 A CB -0.901 18.111 19.000 0.020 0.000 1.471 119 A HN 0.732 nan 8.150 nan 0.000 0.723 120 R N -1.685 118.843 120.500 0.047 0.000 2.509 120 R HA 0.195 4.535 4.340 0.000 0.000 0.297 120 R C 0.695 177.034 176.300 0.065 0.000 0.951 120 R CA -0.184 55.947 56.100 0.052 0.000 1.103 120 R CB 0.446 30.770 30.300 0.039 0.000 1.283 120 R HN 0.377 nan 8.270 nan 0.000 0.534 121 R N 2.560 123.107 120.500 0.079 0.000 2.413 121 R HA 0.173 4.513 4.340 0.000 0.000 0.333 121 R C -0.897 175.491 176.300 0.146 0.000 1.074 121 R CA -0.042 56.118 56.100 0.099 0.000 0.982 121 R CB -0.321 30.044 30.300 0.108 0.000 0.981 121 R HN 0.129 nan 8.270 nan 0.000 0.452 122 A N 8.093 130.983 122.820 0.116 0.000 2.363 122 A HA 0.440 4.760 4.320 0.000 0.000 0.270 122 A C -1.795 175.888 177.584 0.166 0.000 1.121 122 A CA -1.260 50.850 52.037 0.123 0.000 0.800 122 A CB 0.096 19.149 19.000 0.089 0.000 1.052 122 A HN 0.599 nan 8.150 nan 0.000 0.493 123 P HA -0.063 nan 4.420 nan 0.000 0.276 123 P C -0.446 176.929 177.300 0.124 0.000 1.264 123 P CA -0.197 63.044 63.100 0.235 0.000 0.815 123 P CB 0.380 32.238 31.700 0.264 0.000 1.121 124 Q N -0.253 119.605 119.800 0.095 0.000 2.288 124 Q HA 0.104 4.444 4.340 0.000 0.000 0.258 124 Q C -0.735 175.355 176.000 0.150 0.000 0.957 124 Q CA -0.482 55.381 55.803 0.099 0.000 0.919 124 Q CB 0.065 28.838 28.738 0.060 0.000 1.185 124 Q HN 0.439 nan 8.270 nan 0.000 0.408 125 Y N 3.311 123.622 120.300 0.019 0.000 2.544 125 Y HA -0.069 4.481 4.550 0.000 0.000 0.330 125 Y C 0.642 176.548 175.900 0.010 0.000 1.136 125 Y CA 0.012 58.121 58.100 0.015 0.000 1.417 125 Y CB 0.771 39.238 38.460 0.011 0.000 1.229 125 Y HN 0.751 nan 8.280 nan 0.000 0.532 126 S N 3.999 119.944 115.700 0.407 0.000 2.269 126 S HA -0.077 4.393 4.470 0.000 0.000 0.167 126 S C 0.910 175.731 174.600 0.368 0.000 1.319 126 S CA 0.702 59.066 58.200 0.273 0.000 2.086 126 S CB -0.206 63.057 63.200 0.104 0.000 0.582 126 S HN 0.841 nan 8.310 nan 0.000 0.360 127 K N 0.472 121.056 120.400 0.306 0.000 3.500 127 K HA -0.195 4.125 4.320 0.000 0.000 0.313 127 K C -0.036 176.631 176.600 0.112 0.000 1.338 127 K CA 0.842 57.284 56.287 0.258 0.000 0.963 127 K CB -0.712 31.980 32.500 0.319 0.000 1.267 127 K HN 0.554 nan 8.250 nan 0.000 0.448 128 R N 0.000 120.552 120.500 0.087 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.129 56.100 0.048 0.000 0.921 128 R CB 0.000 30.321 30.300 0.035 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535