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 1t2l_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATKIDKEACR AAYNLVRDDG SAVIWVTFKY DGSTIVPGEQ GAEYQHFIQQ DATA SEQUENCE CTDDVRLFAF VRFTTGDAXS KRSKFALITW IGENVSGLQR AKTGTDKTLV DATA SEQUENCE KEVVQNFAKE FVISDRKELE EDFIKSELKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.626 177.584 0.070 0.000 1.274 2 A CA 0.000 52.068 52.037 0.051 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 T N 1.853 116.464 114.554 0.096 0.000 2.919 3 T HA 0.573 4.925 4.350 0.004 0.000 0.302 3 T C 0.523 175.256 174.700 0.055 0.000 1.031 3 T CA 0.855 63.029 62.100 0.123 0.000 1.127 3 T CB 1.123 70.104 68.868 0.188 0.000 0.952 3 T HN 1.068 nan 8.240 nan 0.000 0.540 4 K N 1.506 121.928 120.400 0.036 0.000 2.352 4 K HA 0.875 5.198 4.320 0.004 0.000 0.240 4 K C -0.997 175.584 176.600 -0.032 0.000 1.017 4 K CA -0.955 55.333 56.287 0.001 0.000 0.851 4 K CB 1.629 34.136 32.500 0.011 0.000 1.261 4 K HN 0.808 nan 8.250 nan 0.000 0.451 5 I N 0.984 121.524 120.570 -0.049 0.000 2.586 5 I HA 0.218 4.390 4.170 0.004 0.000 0.288 5 I C -1.209 174.876 176.117 -0.054 0.000 1.147 5 I CA -0.585 60.670 61.300 -0.076 0.000 1.047 5 I CB 2.174 40.090 38.000 -0.141 0.000 1.244 5 I HN 0.825 nan 8.210 nan 0.000 0.429 6 D N 7.767 128.151 120.400 -0.026 0.000 2.540 6 D HA 0.015 4.657 4.640 0.004 0.000 0.237 6 D C 1.030 177.320 176.300 -0.017 0.000 1.181 6 D CA 0.382 54.378 54.000 -0.007 0.000 1.119 6 D CB 0.604 41.416 40.800 0.021 0.000 1.119 6 D HN 0.551 nan 8.370 nan 0.000 0.498 7 K N 1.666 122.039 120.400 -0.045 0.000 2.074 7 K HA -0.222 4.100 4.320 0.004 0.000 0.209 7 K C 1.710 178.288 176.600 -0.036 0.000 1.048 7 K CA 1.123 57.370 56.287 -0.067 0.000 0.926 7 K CB 0.131 32.586 32.500 -0.075 0.000 0.713 7 K HN 0.443 nan 8.250 nan 0.000 0.444 8 E N 0.572 120.764 120.200 -0.013 0.000 2.072 8 E HA -0.163 4.189 4.350 0.004 0.000 0.191 8 E C 2.031 178.649 176.600 0.030 0.000 0.985 8 E CA 0.869 57.271 56.400 0.005 0.000 0.801 8 E CB 0.011 29.713 29.700 0.004 0.000 0.750 8 E HN 0.330 nan 8.360 nan 0.000 0.452 9 A N 0.627 123.471 122.820 0.040 0.000 1.858 9 A HA -0.202 4.120 4.320 0.004 0.000 0.216 9 A C 2.524 180.180 177.584 0.120 0.000 1.190 9 A CA 1.497 53.573 52.037 0.065 0.000 0.617 9 A CB -0.996 18.041 19.000 0.062 0.000 0.827 9 A HN 0.507 nan 8.150 nan 0.000 0.443 10 C N -1.087 118.311 119.300 0.163 0.000 2.413 10 C HA -0.089 4.373 4.460 0.004 0.000 0.277 10 C C 2.800 177.949 174.990 0.263 0.000 1.228 10 C CA 1.195 60.427 59.018 0.357 0.000 1.731 10 C CB -1.354 26.491 27.740 0.174 0.000 2.042 10 C HN 0.717 nan 8.230 nan 0.000 0.468 11 R N 1.223 121.771 120.500 0.081 0.000 2.117 11 R HA -0.182 4.160 4.340 0.004 0.000 0.243 11 R C 2.203 178.602 176.300 0.164 0.000 1.143 11 R CA 1.861 58.006 56.100 0.075 0.000 0.968 11 R CB -0.448 29.855 30.300 0.006 0.000 0.863 11 R HN 0.515 nan 8.270 nan 0.000 0.444 12 A N 0.880 123.771 122.820 0.119 0.000 1.849 12 A HA -0.190 4.132 4.320 0.004 0.000 0.217 12 A C 2.429 180.086 177.584 0.121 0.000 1.202 12 A CA 2.076 54.170 52.037 0.096 0.000 0.629 12 A CB -1.183 17.855 19.000 0.064 0.000 0.834 12 A HN 0.560 nan 8.150 nan 0.000 0.447 13 A N -1.821 121.086 122.820 0.145 0.000 1.948 13 A HA -0.173 4.149 4.320 0.004 0.000 0.220 13 A C 2.148 179.872 177.584 0.233 0.000 1.177 13 A CA 1.959 54.076 52.037 0.134 0.000 0.636 13 A CB -0.857 18.180 19.000 0.063 0.000 0.815 13 A HN 0.828 nan 8.150 nan 0.000 0.449 14 Y N 1.482 121.863 120.300 0.136 0.000 2.145 14 Y HA -0.222 4.330 4.550 0.003 0.000 0.286 14 Y C 2.160 178.077 175.900 0.028 0.000 1.145 14 Y CA 2.113 60.211 58.100 -0.003 0.000 1.148 14 Y CB -0.330 38.025 38.460 -0.176 0.000 0.981 14 Y HN 0.337 nan 8.280 nan 0.000 0.507 15 N N 0.356 119.087 118.700 0.051 0.000 2.223 15 N HA -0.163 4.579 4.740 0.004 0.000 0.185 15 N C 1.830 177.339 175.510 -0.002 0.000 1.016 15 N CA 1.305 54.329 53.050 -0.042 0.000 0.863 15 N CB -0.615 37.889 38.487 0.029 0.000 0.983 15 N HN 0.414 nan 8.380 nan 0.000 0.429 16 L N 0.653 121.906 121.223 0.050 0.000 2.201 16 L HA -0.028 4.315 4.340 0.004 0.000 0.212 16 L C 1.790 178.711 176.870 0.085 0.000 1.105 16 L CA 1.016 55.886 54.840 0.049 0.000 0.775 16 L CB -0.074 42.004 42.059 0.031 0.000 0.913 16 L HN -0.107 nan 8.230 nan 0.000 0.440 17 V N -0.900 119.118 119.914 0.174 0.000 2.649 17 V HA -0.074 4.048 4.120 0.004 0.000 0.248 17 V C 2.472 178.796 176.094 0.383 0.000 1.054 17 V CA 1.154 63.627 62.300 0.288 0.000 1.073 17 V CB -0.541 31.595 31.823 0.522 0.000 0.699 17 V HN 0.382 nan 8.190 nan 0.000 0.463 18 R N 0.229 120.863 120.500 0.224 0.000 2.236 18 R HA -0.017 4.325 4.340 0.004 0.000 0.208 18 R C 0.700 177.078 176.300 0.131 0.000 1.036 18 R CA 0.370 56.531 56.100 0.103 0.000 1.001 18 R CB -0.136 29.986 30.300 -0.296 0.000 0.896 18 R HN 0.410 nan 8.270 nan 0.000 0.464 19 D N 1.717 122.169 120.400 0.087 0.000 2.346 19 D HA -0.046 4.596 4.640 0.004 0.000 0.260 19 D C -0.374 175.975 176.300 0.082 0.000 1.252 19 D CA 0.066 54.103 54.000 0.063 0.000 0.895 19 D CB 0.571 41.391 40.800 0.034 0.000 1.097 19 D HN -0.057 nan 8.370 nan 0.000 0.489 20 D N 3.387 123.836 120.400 0.082 0.000 2.841 20 D HA 0.210 4.853 4.640 0.004 0.000 0.244 20 D C 0.645 176.966 176.300 0.035 0.000 1.228 20 D CA 0.135 54.175 54.000 0.067 0.000 0.872 20 D CB 0.007 40.849 40.800 0.071 0.000 1.082 20 D HN 0.521 nan 8.370 nan 0.000 0.457 21 G N -0.135 108.681 108.800 0.028 0.000 5.374 21 G HA2 0.052 4.014 3.960 0.004 0.000 0.198 21 G HA3 0.052 4.014 3.960 0.004 0.000 0.198 21 G C 0.702 175.606 174.900 0.007 0.000 0.812 21 G CA -0.138 44.970 45.100 0.013 0.000 0.614 21 G HN 0.156 nan 8.290 nan 0.000 0.357 22 S N -1.543 114.160 115.700 0.004 0.000 2.619 22 S HA 0.527 4.999 4.470 0.004 0.000 0.238 22 S C 1.870 176.454 174.600 -0.027 0.000 1.068 22 S CA 1.264 59.459 58.200 -0.008 0.000 0.926 22 S CB 0.606 63.807 63.200 0.000 0.000 0.864 22 S HN 1.935 nan 8.310 nan 0.000 0.493 23 A N 0.349 123.154 122.820 -0.025 0.000 3.396 23 A HA -0.137 4.185 4.320 0.004 0.000 0.267 23 A C 0.389 177.933 177.584 -0.066 0.000 1.139 23 A CA 1.014 53.030 52.037 -0.036 0.000 1.115 23 A CB -2.446 16.535 19.000 -0.031 0.000 1.133 23 A HN 1.094 nan 8.150 nan 0.000 0.920 24 V N 1.716 121.581 119.914 -0.081 0.000 2.270 24 V HA 0.386 4.508 4.120 0.004 0.000 0.263 24 V C 1.383 177.404 176.094 -0.120 0.000 1.066 24 V CA 0.248 62.457 62.300 -0.152 0.000 0.857 24 V CB 0.462 32.194 31.823 -0.152 0.000 1.099 24 V HN 0.730 nan 8.190 nan 0.000 0.476 25 I N 1.501 121.999 120.570 -0.120 0.000 3.578 25 I HA 0.241 4.413 4.170 0.004 0.000 0.295 25 I C 0.383 176.488 176.117 -0.019 0.000 1.280 25 I CA 0.244 61.499 61.300 -0.075 0.000 1.347 25 I CB 0.163 38.121 38.000 -0.069 0.000 1.051 25 I HN 0.619 nan 8.210 nan 0.000 0.460 26 W N 1.910 123.131 121.300 -0.131 0.000 3.274 26 W HA 0.658 5.320 4.660 0.003 0.000 0.327 26 W C -1.649 174.810 176.519 -0.100 0.000 1.172 26 W CA -1.204 56.029 57.345 -0.187 0.000 1.217 26 W CB 0.334 29.588 29.460 -0.344 0.000 1.376 26 W HN -0.174 nan 8.180 nan 0.000 0.507 27 V N 0.003 120.011 119.914 0.158 0.000 3.141 27 V HA 0.954 5.076 4.120 0.004 0.000 0.312 27 V C -0.288 175.843 176.094 0.062 0.000 1.157 27 V CA -0.571 61.729 62.300 -0.000 0.000 1.041 27 V CB 1.334 33.087 31.823 -0.117 0.000 1.071 27 V HN 0.840 nan 8.190 nan 0.000 0.441 28 T N -1.380 113.085 114.554 -0.149 0.000 2.838 28 T HA 0.854 5.206 4.350 0.004 0.000 0.292 28 T C -1.286 173.092 174.700 -0.536 0.000 1.113 28 T CA -0.525 61.531 62.100 -0.073 0.000 1.008 28 T CB 1.960 70.977 68.868 0.248 0.000 1.259 28 T HN 0.732 nan 8.240 nan 0.000 0.520 29 F N -0.309 119.836 119.950 0.325 0.000 2.585 29 F HA 0.740 5.268 4.527 0.003 0.000 0.319 29 F C 0.372 176.361 175.800 0.315 0.000 1.165 29 F CA -0.773 57.393 58.000 0.278 0.000 0.949 29 F CB 1.654 40.814 39.000 0.266 0.000 1.218 29 F HN 1.047 nan 8.300 nan 0.000 0.453 30 K N 1.184 121.778 120.400 0.323 0.000 2.400 30 K HA 0.738 5.060 4.320 0.004 0.000 0.246 30 K C -1.759 174.954 176.600 0.188 0.000 0.995 30 K CA -0.872 55.574 56.287 0.266 0.000 0.840 30 K CB 1.024 33.647 32.500 0.206 0.000 1.293 30 K HN 0.578 nan 8.250 nan 0.000 0.445 31 Y N 1.632 122.044 120.300 0.187 0.000 2.504 31 Y HA 0.223 4.774 4.550 0.003 0.000 0.351 31 Y C 0.273 176.238 175.900 0.108 0.000 0.988 31 Y CA -0.121 58.071 58.100 0.154 0.000 1.239 31 Y CB 1.103 39.639 38.460 0.126 0.000 1.128 31 Y HN 0.706 nan 8.280 nan 0.000 0.525 32 D N 3.364 123.882 120.400 0.196 0.000 2.485 32 D HA 0.398 5.040 4.640 0.004 0.000 0.221 32 D C 0.756 177.137 176.300 0.136 0.000 1.112 32 D CA 0.924 55.009 54.000 0.141 0.000 0.911 32 D CB 0.102 40.961 40.800 0.098 0.000 1.019 32 D HN 0.808 nan 8.370 nan 0.000 0.516 33 G N 2.956 111.842 108.800 0.144 0.000 2.552 33 G HA2 -0.261 3.701 3.960 0.004 0.000 0.267 33 G HA3 -0.261 3.701 3.960 0.004 0.000 0.267 33 G C 0.419 175.424 174.900 0.174 0.000 1.174 33 G CA 0.306 45.478 45.100 0.121 0.000 0.955 33 G HN 1.015 nan 8.290 nan 0.000 0.546 34 S N -0.569 115.221 115.700 0.150 0.000 2.624 34 S HA 0.599 5.071 4.470 0.004 0.000 0.246 34 S C -0.020 174.671 174.600 0.151 0.000 1.072 34 S CA 0.865 59.178 58.200 0.189 0.000 1.045 34 S CB 0.704 63.980 63.200 0.127 0.000 0.851 34 S HN 1.139 nan 8.310 nan 0.000 0.480 35 T N 2.624 117.253 114.554 0.125 0.000 2.930 35 T HA 0.423 4.775 4.350 0.004 0.000 0.313 35 T C -0.099 174.608 174.700 0.011 0.000 1.019 35 T CA -0.424 61.708 62.100 0.054 0.000 1.004 35 T CB 0.609 69.505 68.868 0.047 0.000 0.987 35 T HN 0.380 nan 8.240 nan 0.000 0.456 36 I N 4.360 124.874 120.570 -0.094 0.000 2.587 36 I HA 0.272 4.444 4.170 0.004 0.000 0.284 36 I C 0.669 176.789 176.117 0.004 0.000 1.134 36 I CA 0.052 61.267 61.300 -0.142 0.000 1.410 36 I CB 0.145 37.980 38.000 -0.275 0.000 1.392 36 I HN 0.370 nan 8.210 nan 0.000 0.545 37 V N 4.673 124.639 119.914 0.087 0.000 3.167 37 V HA 0.667 4.789 4.120 0.004 0.000 0.310 37 V C -2.830 173.372 176.094 0.180 0.000 1.207 37 V CA -2.635 59.739 62.300 0.122 0.000 1.059 37 V CB 1.635 33.505 31.823 0.078 0.000 1.079 37 V HN 0.388 nan 8.190 nan 0.000 0.446 38 P HA 0.358 nan 4.420 nan 0.000 0.267 38 P C 0.168 177.472 177.300 0.006 0.000 1.200 38 P CA 1.037 64.150 63.100 0.023 0.000 0.772 38 P CB 0.708 32.409 31.700 0.002 0.000 0.855 39 G N 1.452 110.221 108.800 -0.052 0.000 3.410 39 G HA2 0.290 4.252 3.960 0.004 0.000 0.189 39 G HA3 0.290 4.252 3.960 0.004 0.000 0.189 39 G C -0.371 174.531 174.900 0.003 0.000 1.404 39 G CA -0.022 45.092 45.100 0.023 0.000 0.898 39 G HN 0.386 nan 8.290 nan 0.000 0.650 40 E N -0.271 119.969 120.200 0.066 0.000 2.504 40 E HA 0.576 4.929 4.350 0.004 0.000 0.253 40 E C -0.016 176.534 176.600 -0.084 0.000 1.151 40 E CA -0.396 56.025 56.400 0.035 0.000 0.972 40 E CB 1.072 30.864 29.700 0.154 0.000 1.247 40 E HN 0.641 nan 8.360 nan 0.000 0.519 41 Q N -1.567 117.970 119.800 -0.438 0.000 2.702 41 Q HA 0.748 5.091 4.340 0.004 0.000 0.289 41 Q C -0.759 174.350 176.000 -1.486 0.000 0.923 41 Q CA -1.198 53.947 55.803 -1.096 0.000 0.787 41 Q CB 1.607 30.008 28.738 -0.562 0.000 1.476 41 Q HN 0.609 nan 8.270 nan 0.000 0.402 42 G N -0.849 106.744 108.800 -2.011 0.000 2.548 42 G HA2 0.590 4.552 3.960 0.004 0.000 0.301 42 G HA3 0.590 4.552 3.960 0.004 0.000 0.301 42 G C -0.568 173.923 174.900 -0.681 0.000 1.349 42 G CA -0.213 44.241 45.100 -1.076 0.000 0.792 42 G HN 0.754 nan 8.290 nan 0.000 0.481 43 A N -1.133 121.592 122.820 -0.158 0.000 1.973 43 A HA 0.440 4.762 4.320 0.004 0.000 0.210 43 A C 0.733 178.433 177.584 0.194 0.000 1.200 43 A CA 0.815 52.846 52.037 -0.009 0.000 0.707 43 A CB -0.017 18.986 19.000 0.005 0.000 0.862 43 A HN 0.397 nan 8.150 nan 0.000 0.461 44 E N -0.495 119.927 120.200 0.370 0.000 2.200 44 E HA 0.184 4.537 4.350 0.004 0.000 0.283 44 E C -0.165 176.718 176.600 0.472 0.000 1.015 44 E CA -0.470 56.151 56.400 0.369 0.000 0.819 44 E CB 0.989 30.859 29.700 0.284 0.000 1.081 44 E HN 0.473 nan 8.360 nan 0.000 0.397 45 Y N 3.910 124.292 120.300 0.136 0.000 2.333 45 Y HA -0.311 4.241 4.550 0.004 0.000 0.290 45 Y C 2.452 178.269 175.900 -0.138 0.000 1.144 45 Y CA 2.683 60.750 58.100 -0.055 0.000 1.228 45 Y CB 0.056 38.467 38.460 -0.081 0.000 0.985 45 Y HN 0.631 nan 8.280 nan 0.000 0.542 46 Q N -0.233 119.554 119.800 -0.021 0.000 2.152 46 Q HA -0.271 4.071 4.340 0.004 0.000 0.206 46 Q C 1.820 177.609 176.000 -0.352 0.000 0.985 46 Q CA 2.369 58.055 55.803 -0.196 0.000 0.863 46 Q CB -1.477 27.115 28.738 -0.243 0.000 0.904 46 Q HN 0.882 nan 8.270 nan 0.000 0.422 47 H N -1.849 117.158 119.070 -0.104 0.000 2.436 47 H HA 0.146 4.705 4.556 0.004 0.000 0.294 47 H C 1.784 176.801 175.328 -0.520 0.000 1.048 47 H CA 0.942 56.917 56.048 -0.122 0.000 1.353 47 H CB -0.019 29.869 29.762 0.209 0.000 1.414 47 H HN 0.587 nan 8.280 nan 0.000 0.536 48 F N 1.522 120.783 119.950 -1.148 0.000 2.095 48 F HA -0.212 4.317 4.527 0.003 0.000 0.298 48 F C 1.890 177.071 175.800 -1.032 0.000 1.104 48 F CA 1.344 58.278 58.000 -1.777 0.000 1.232 48 F CB -0.624 37.104 39.000 -2.120 0.000 0.987 48 F HN 0.058 nan 8.300 nan 0.000 0.475 49 I N 0.402 120.273 120.570 -1.164 0.000 2.335 49 I HA -0.341 3.832 4.170 0.004 0.000 0.251 49 I C 2.227 177.855 176.117 -0.816 0.000 1.129 49 I CA 1.455 62.148 61.300 -1.011 0.000 1.402 49 I CB -0.633 37.018 38.000 -0.582 0.000 1.069 49 I HN 0.307 nan 8.210 nan 0.000 0.424 50 Q N 0.122 119.568 119.800 -0.591 0.000 2.364 50 Q HA -0.174 4.168 4.340 0.004 0.000 0.207 50 Q C 1.933 177.684 176.000 -0.415 0.000 0.970 50 Q CA 0.737 56.305 55.803 -0.393 0.000 0.888 50 Q CB -0.031 28.586 28.738 -0.201 0.000 0.951 50 Q HN 0.563 nan 8.270 nan 0.000 0.469 51 Q N -0.369 119.080 119.800 -0.584 0.000 2.331 51 Q HA -0.011 4.331 4.340 0.004 0.000 0.203 51 Q C 0.858 176.495 176.000 -0.606 0.000 0.944 51 Q CA 0.462 55.981 55.803 -0.474 0.000 0.892 51 Q CB 0.189 28.665 28.738 -0.438 0.000 0.983 51 Q HN 0.319 nan 8.270 nan 0.000 0.482 52 C N 3.474 122.181 119.300 -0.989 0.000 3.247 52 C HA 0.178 4.640 4.460 0.004 0.000 0.573 52 C C 1.242 175.687 174.990 -0.908 0.000 1.106 52 C CA -0.747 57.379 59.018 -1.486 0.000 1.209 52 C CB -2.013 24.279 27.740 -2.413 0.000 1.460 52 C HN 0.291 nan 8.230 nan 0.000 0.634 53 T N -2.647 111.701 114.554 -0.343 0.000 2.882 53 T HA 0.157 4.509 4.350 0.004 0.000 0.287 53 T C 0.854 175.671 174.700 0.195 0.000 1.014 53 T CA -0.294 61.764 62.100 -0.070 0.000 1.049 53 T CB 0.886 69.718 68.868 -0.059 0.000 1.001 53 T HN 0.375 nan 8.240 nan 0.000 0.525 54 D N 0.530 121.024 120.400 0.157 0.000 2.311 54 D HA -0.077 4.566 4.640 0.004 0.000 0.212 54 D C 1.242 177.605 176.300 0.105 0.000 0.972 54 D CA 1.011 55.105 54.000 0.157 0.000 0.887 54 D CB -0.007 40.838 40.800 0.074 0.000 0.915 54 D HN 0.645 nan 8.370 nan 0.000 0.497 55 D N -0.095 120.359 120.400 0.089 0.000 2.338 55 D HA -0.004 4.638 4.640 0.004 0.000 0.208 55 D C 1.208 177.546 176.300 0.064 0.000 0.997 55 D CA 0.197 54.228 54.000 0.053 0.000 0.880 55 D CB 0.764 41.581 40.800 0.028 0.000 0.980 55 D HN 0.175 nan 8.370 nan 0.000 0.509 56 V N -0.205 119.780 119.914 0.119 0.000 2.966 56 V HA 0.700 4.822 4.120 0.004 0.000 0.317 56 V C -0.329 175.890 176.094 0.210 0.000 1.070 56 V CA -1.111 61.264 62.300 0.124 0.000 1.008 56 V CB 2.050 33.932 31.823 0.097 0.000 1.070 56 V HN 0.046 nan 8.190 nan 0.000 0.457 57 R N 2.529 123.113 120.500 0.141 0.000 2.686 57 R HA 0.917 5.260 4.340 0.004 0.000 0.283 57 R C -1.416 174.946 176.300 0.104 0.000 0.978 57 R CA -0.786 55.373 56.100 0.099 0.000 0.897 57 R CB 1.820 32.080 30.300 -0.067 0.000 1.192 57 R HN 1.008 nan 8.270 nan 0.000 0.457 58 L N -1.750 119.509 121.223 0.060 0.000 2.933 58 L HA 0.691 5.034 4.340 0.004 0.000 0.271 58 L C -1.593 175.192 176.870 -0.142 0.000 1.071 58 L CA -1.070 53.770 54.840 -0.000 0.000 0.938 58 L CB 0.875 43.043 42.059 0.182 0.000 1.534 58 L HN 0.589 nan 8.230 nan 0.000 0.396 59 F N 0.038 120.231 119.950 0.405 0.000 2.538 59 F HA 0.959 5.487 4.527 0.003 0.000 0.325 59 F C 0.379 176.505 175.800 0.544 0.000 1.066 59 F CA -0.205 58.066 58.000 0.452 0.000 0.946 59 F CB 2.273 41.524 39.000 0.418 0.000 1.199 59 F HN 0.886 nan 8.300 nan 0.000 0.473 60 A N 1.771 125.023 122.820 0.720 0.000 2.572 60 A HA 0.783 5.105 4.320 0.004 0.000 0.295 60 A C -2.268 175.665 177.584 0.581 0.000 1.072 60 A CA -0.508 51.842 52.037 0.521 0.000 0.691 60 A CB 1.409 20.536 19.000 0.213 0.000 1.291 60 A HN 0.640 nan 8.150 nan 0.000 0.404 61 F N 2.314 122.467 119.950 0.338 0.000 2.771 61 F HA 0.545 5.074 4.527 0.004 0.000 0.365 61 F C -1.131 174.814 175.800 0.242 0.000 1.169 61 F CA -0.648 57.587 58.000 0.392 0.000 1.093 61 F CB 1.361 40.708 39.000 0.577 0.000 1.363 61 F HN 0.382 nan 8.300 nan 0.000 0.496 62 V N 5.474 125.279 119.914 -0.182 0.000 2.472 62 V HA 0.520 4.642 4.120 0.004 0.000 0.290 62 V C 0.060 175.870 176.094 -0.473 0.000 1.037 62 V CA -0.899 61.202 62.300 -0.333 0.000 0.908 62 V CB 1.590 33.153 31.823 -0.433 0.000 0.985 62 V HN 0.596 nan 8.190 nan 0.000 0.454 63 R N 3.452 123.628 120.500 -0.540 0.000 2.215 63 R HA 0.411 4.753 4.340 0.004 0.000 0.337 63 R C -1.648 174.274 176.300 -0.631 0.000 1.010 63 R CA -0.283 55.377 56.100 -0.733 0.000 0.871 63 R CB 0.361 30.327 30.300 -0.557 0.000 1.134 63 R HN 0.562 nan 8.270 nan 0.000 0.477 64 F N 1.350 121.040 119.950 -0.434 0.000 2.399 64 F HA 0.317 4.847 4.527 0.004 0.000 0.334 64 F C 0.955 176.601 175.800 -0.256 0.000 1.097 64 F CA -0.142 57.696 58.000 -0.270 0.000 1.076 64 F CB 1.904 40.785 39.000 -0.198 0.000 1.162 64 F HN 0.238 nan 8.300 nan 0.000 0.495 65 T N 1.112 115.663 114.554 -0.004 0.000 2.925 65 T HA 0.658 5.010 4.350 0.004 0.000 0.285 65 T C -0.146 174.556 174.700 0.002 0.000 1.021 65 T CA -0.654 61.428 62.100 -0.031 0.000 1.042 65 T CB 1.587 70.426 68.868 -0.047 0.000 1.037 65 T HN 0.766 nan 8.240 nan 0.000 0.481 66 T N -1.302 113.249 114.554 -0.005 0.000 2.864 66 T HA 0.796 5.149 4.350 0.004 0.000 0.299 66 T C 0.221 174.919 174.700 -0.003 0.000 1.166 66 T CA 0.029 62.127 62.100 -0.003 0.000 1.007 66 T CB 1.425 70.292 68.868 -0.003 0.000 1.219 66 T HN 1.343 nan 8.240 nan 0.000 0.506 67 G N 0.912 109.710 108.800 -0.004 0.000 2.693 67 G HA2 0.219 4.182 3.960 0.004 0.000 0.226 67 G HA3 0.219 4.182 3.960 0.004 0.000 0.226 67 G C -0.995 173.904 174.900 -0.002 0.000 1.354 67 G CA 0.271 45.370 45.100 -0.002 0.000 0.873 67 G HN 1.233 nan 8.290 nan 0.000 0.562 68 D N -1.377 119.023 120.400 -0.000 0.000 2.655 68 D HA 0.758 5.400 4.640 0.004 0.000 0.229 68 D C 0.557 176.858 176.300 0.002 0.000 1.229 68 D CA 1.500 55.500 54.000 -0.000 0.000 0.807 68 D CB 1.478 42.277 40.800 -0.001 0.000 1.514 68 D HN 2.166 nan 8.370 nan 0.000 0.444 72 K N 1.212 121.618 120.400 0.009 0.000 2.336 72 K HA 0.590 4.912 4.320 0.004 0.000 0.262 72 K C 0.361 176.970 176.600 0.015 0.000 0.992 72 K CA 0.670 56.962 56.287 0.008 0.000 0.927 72 K CB 0.413 32.916 32.500 0.006 0.000 0.956 72 K HN 0.631 nan 8.250 nan 0.000 0.495 73 R N 0.765 121.273 120.500 0.013 0.000 2.561 73 R HA 0.277 4.619 4.340 0.004 0.000 0.266 73 R C -1.101 175.204 176.300 0.008 0.000 1.091 73 R CA -0.799 55.318 56.100 0.027 0.000 0.927 73 R CB 1.367 31.687 30.300 0.034 0.000 1.240 73 R HN 0.591 nan 8.270 nan 0.000 0.449 74 S N 1.080 116.792 115.700 0.020 0.000 2.499 74 S HA 0.726 5.199 4.470 0.004 0.000 0.279 74 S C -0.014 174.543 174.600 -0.072 0.000 1.219 74 S CA 0.030 58.165 58.200 -0.108 0.000 1.062 74 S CB 1.233 64.351 63.200 -0.137 0.000 0.978 74 S HN 1.024 nan 8.310 nan 0.000 0.489 75 K N 2.845 123.139 120.400 -0.177 0.000 2.450 75 K HA 0.671 4.993 4.320 0.004 0.000 0.257 75 K C -1.083 175.486 176.600 -0.052 0.000 0.953 75 K CA -0.632 55.672 56.287 0.028 0.000 0.844 75 K CB 0.470 33.012 32.500 0.070 0.000 1.103 75 K HN 0.517 nan 8.250 nan 0.000 0.429 76 F N 1.094 121.149 119.950 0.174 0.000 2.422 76 F HA 0.748 5.277 4.527 0.003 0.000 0.333 76 F C 0.852 176.827 175.800 0.292 0.000 1.095 76 F CA -1.036 57.036 58.000 0.120 0.000 1.038 76 F CB 2.293 41.293 39.000 0.001 0.000 1.156 76 F HN 0.659 nan 8.300 nan 0.000 0.483 77 A N 2.307 125.404 122.820 0.461 0.000 2.423 77 A HA 0.823 5.145 4.320 0.004 0.000 0.304 77 A C -1.874 176.005 177.584 0.492 0.000 1.104 77 A CA -0.710 51.660 52.037 0.555 0.000 0.757 77 A CB 1.634 21.033 19.000 0.665 0.000 1.313 77 A HN 0.711 nan 8.150 nan 0.000 0.423 78 L N 2.270 123.729 121.223 0.394 0.000 2.337 78 L HA 0.607 4.949 4.340 0.004 0.000 0.269 78 L C -1.262 175.822 176.870 0.355 0.000 1.018 78 L CA -0.161 54.841 54.840 0.269 0.000 0.876 78 L CB 0.064 41.965 42.059 -0.265 0.000 1.236 78 L HN 0.502 nan 8.230 nan 0.000 0.436 79 I N 4.094 124.920 120.570 0.426 0.000 2.304 79 I HA 0.286 4.458 4.170 0.004 0.000 0.291 79 I C 0.063 176.451 176.117 0.453 0.000 1.018 79 I CA -0.255 61.312 61.300 0.445 0.000 1.260 79 I CB 1.364 39.606 38.000 0.404 0.000 1.390 79 I HN 0.491 nan 8.210 nan 0.000 0.475 80 T N 6.383 121.173 114.554 0.393 0.000 2.753 80 T HA 0.170 4.522 4.350 0.004 0.000 0.297 80 T C -0.632 174.214 174.700 0.244 0.000 0.981 80 T CA -0.305 61.992 62.100 0.329 0.000 0.956 80 T CB 0.439 69.483 68.868 0.294 0.000 0.936 80 T HN 0.447 nan 8.240 nan 0.000 0.463 81 W N 6.284 127.614 121.300 0.050 0.000 2.438 81 W HA 0.638 5.300 4.660 0.003 0.000 0.324 81 W C -1.693 174.787 176.519 -0.065 0.000 1.119 81 W CA -1.163 56.181 57.345 -0.001 0.000 1.221 81 W CB 0.541 29.991 29.460 -0.017 0.000 1.253 81 W HN 0.480 nan 8.180 nan 0.000 0.555 82 I N 6.071 125.980 120.570 -1.101 0.000 2.563 82 I HA 0.163 4.335 4.170 0.004 0.000 0.281 82 I C 0.753 176.321 176.117 -0.915 0.000 1.110 82 I CA -0.690 60.168 61.300 -0.736 0.000 1.073 82 I CB 1.156 38.920 38.000 -0.393 0.000 1.215 82 I HN 0.505 nan 8.210 nan 0.000 0.460 83 G N 3.451 111.906 108.800 -0.575 0.000 2.491 83 G HA2 0.067 4.029 3.960 0.004 0.000 0.238 83 G HA3 0.067 4.029 3.960 0.004 0.000 0.238 83 G C 0.658 175.442 174.900 -0.193 0.000 1.277 83 G CA -0.123 44.832 45.100 -0.241 0.000 0.851 83 G HN 0.792 nan 8.290 nan 0.000 0.573 84 E N 0.848 120.968 120.200 -0.134 0.000 2.208 84 E HA -0.178 4.174 4.350 0.004 0.000 0.202 84 E C 1.418 177.974 176.600 -0.073 0.000 1.014 84 E CA 1.100 57.440 56.400 -0.100 0.000 0.819 84 E CB 0.061 29.728 29.700 -0.055 0.000 0.735 84 E HN 0.507 nan 8.360 nan 0.000 0.469 85 N N -0.173 118.498 118.700 -0.048 0.000 2.307 85 N HA 0.074 4.816 4.740 0.004 0.000 0.278 85 N C -0.005 175.471 175.510 -0.056 0.000 1.313 85 N CA 0.247 53.275 53.050 -0.038 0.000 0.938 85 N CB 0.113 38.591 38.487 -0.016 0.000 1.057 85 N HN -0.171 nan 8.380 nan 0.000 0.479 86 V N -0.438 119.448 119.914 -0.047 0.000 3.532 86 V HA -0.210 3.912 4.120 0.004 0.000 0.505 86 V C 0.986 177.042 176.094 -0.063 0.000 0.682 86 V CA 0.223 62.486 62.300 -0.062 0.000 2.056 86 V CB -1.771 30.000 31.823 -0.087 0.000 2.484 86 V HN 0.962 nan 8.190 nan 0.000 0.509 87 S N 3.896 119.561 115.700 -0.058 0.000 2.629 87 S HA 0.489 4.961 4.470 0.004 0.000 0.250 87 S C 1.422 175.989 174.600 -0.056 0.000 1.318 87 S CA 0.499 58.669 58.200 -0.051 0.000 0.970 87 S CB 0.797 63.970 63.200 -0.045 0.000 0.996 87 S HN 1.974 nan 8.310 nan 0.000 0.563 88 G N -0.440 108.332 108.800 -0.046 0.000 2.486 88 G HA2 0.278 4.240 3.960 0.004 0.000 0.210 88 G HA3 0.278 4.240 3.960 0.004 0.000 0.210 88 G C 1.904 176.779 174.900 -0.042 0.000 1.168 88 G CA 0.595 45.669 45.100 -0.043 0.000 0.820 88 G HN 1.163 nan 8.290 nan 0.000 0.544 89 L N 0.308 121.507 121.223 -0.039 0.000 2.129 89 L HA -0.064 4.278 4.340 0.004 0.000 0.212 89 L C 2.728 179.566 176.870 -0.053 0.000 1.087 89 L CA 2.724 57.542 54.840 -0.036 0.000 0.757 89 L CB -1.310 40.730 42.059 -0.033 0.000 0.896 89 L HN 0.306 nan 8.230 nan 0.000 0.434 90 Q N -0.871 118.884 119.800 -0.074 0.000 2.046 90 Q HA -0.211 4.131 4.340 0.004 0.000 0.200 90 Q C 2.394 178.333 176.000 -0.101 0.000 0.975 90 Q CA 1.685 57.420 55.803 -0.113 0.000 0.836 90 Q CB -0.186 28.478 28.738 -0.123 0.000 0.896 90 Q HN 0.832 nan 8.270 nan 0.000 0.428 91 R N 0.261 120.712 120.500 -0.082 0.000 2.092 91 R HA -0.074 4.269 4.340 0.004 0.000 0.231 91 R C 2.093 178.372 176.300 -0.035 0.000 1.119 91 R CA 1.124 57.180 56.100 -0.073 0.000 0.970 91 R CB -0.044 30.210 30.300 -0.078 0.000 0.864 91 R HN 0.212 nan 8.270 nan 0.000 0.440 92 A N 0.800 123.605 122.820 -0.025 0.000 1.872 92 A HA -0.133 4.189 4.320 0.004 0.000 0.214 92 A C 2.009 179.606 177.584 0.022 0.000 1.187 92 A CA 1.358 53.394 52.037 -0.001 0.000 0.614 92 A CB -0.312 18.685 19.000 -0.005 0.000 0.826 92 A HN 0.181 nan 8.150 nan 0.000 0.442 93 K N -0.111 120.295 120.400 0.010 0.000 2.147 93 K HA -0.068 4.254 4.320 0.004 0.000 0.205 93 K C 1.712 178.381 176.600 0.114 0.000 1.049 93 K CA 2.111 58.422 56.287 0.040 0.000 0.936 93 K CB -0.712 31.784 32.500 -0.006 0.000 0.722 93 K HN 0.413 nan 8.250 nan 0.000 0.446 94 T N -0.778 113.831 114.554 0.091 0.000 3.055 94 T HA 0.028 4.380 4.350 0.004 0.000 0.265 94 T C 1.585 176.433 174.700 0.246 0.000 1.111 94 T CA 0.924 63.163 62.100 0.231 0.000 1.118 94 T CB -0.156 68.749 68.868 0.062 0.000 0.909 94 T HN 0.454 nan 8.240 nan 0.000 0.501 95 G N 1.685 110.564 108.800 0.132 0.000 2.404 95 G HA2 -0.171 3.791 3.960 0.004 0.000 0.214 95 G HA3 -0.171 3.791 3.960 0.004 0.000 0.214 95 G C 1.689 176.661 174.900 0.120 0.000 1.189 95 G CA 1.237 46.404 45.100 0.112 0.000 0.789 95 G HN 0.423 nan 8.290 nan 0.000 0.533 96 T N 1.534 116.150 114.554 0.102 0.000 2.652 96 T HA -0.116 4.236 4.350 0.004 0.000 0.267 96 T C 1.966 176.723 174.700 0.095 0.000 1.039 96 T CA 1.547 63.697 62.100 0.083 0.000 1.153 96 T CB -0.389 68.521 68.868 0.070 0.000 0.863 96 T HN 0.177 nan 8.240 nan 0.000 0.428 97 D N 1.513 122.009 120.400 0.159 0.000 2.221 97 D HA -0.108 4.534 4.640 0.004 0.000 0.204 97 D C 2.037 178.346 176.300 0.014 0.000 0.982 97 D CA 0.944 55.030 54.000 0.142 0.000 0.857 97 D CB -0.372 40.628 40.800 0.332 0.000 0.934 97 D HN 0.631 nan 8.370 nan 0.000 0.475 98 K N 0.476 120.937 120.400 0.101 0.000 2.442 98 K HA -0.130 4.192 4.320 0.004 0.000 0.200 98 K C 1.775 178.293 176.600 -0.136 0.000 1.045 98 K CA 1.340 57.597 56.287 -0.050 0.000 0.937 98 K CB -0.241 32.363 32.500 0.174 0.000 0.757 98 K HN -0.101 nan 8.250 nan 0.000 0.474 99 T N 0.654 115.164 114.554 -0.073 0.000 2.812 99 T HA 0.015 4.367 4.350 0.004 0.000 0.264 99 T C 1.426 176.047 174.700 -0.132 0.000 1.042 99 T CA 0.901 62.958 62.100 -0.072 0.000 1.140 99 T CB -0.067 68.784 68.868 -0.028 0.000 0.870 99 T HN 0.226 nan 8.240 nan 0.000 0.445 100 L N 0.900 122.026 121.223 -0.162 0.000 2.376 100 L HA 0.089 4.431 4.340 0.004 0.000 0.219 100 L C 2.377 179.056 176.870 -0.317 0.000 1.133 100 L CA 0.633 55.354 54.840 -0.197 0.000 0.816 100 L CB -0.468 41.491 42.059 -0.166 0.000 0.933 100 L HN 0.159 nan 8.230 nan 0.000 0.449 101 V N -0.829 118.824 119.914 -0.434 0.000 2.346 101 V HA -0.171 3.952 4.120 0.004 0.000 0.244 101 V C 2.284 178.105 176.094 -0.455 0.000 1.037 101 V CA 1.274 63.209 62.300 -0.607 0.000 1.029 101 V CB -0.460 30.840 31.823 -0.872 0.000 0.663 101 V HN 0.376 nan 8.190 nan 0.000 0.454 102 K N 0.036 120.262 120.400 -0.290 0.000 2.442 102 K HA -0.206 4.116 4.320 0.004 0.000 0.198 102 K C 2.039 178.534 176.600 -0.174 0.000 1.044 102 K CA 1.115 57.309 56.287 -0.155 0.000 0.948 102 K CB -0.061 32.428 32.500 -0.018 0.000 0.762 102 K HN 0.554 nan 8.250 nan 0.000 0.472 103 E N 0.440 120.510 120.200 -0.217 0.000 2.152 103 E HA -0.125 4.227 4.350 0.004 0.000 0.192 103 E C 1.574 178.016 176.600 -0.264 0.000 0.983 103 E CA 0.683 56.967 56.400 -0.194 0.000 0.818 103 E CB 0.367 29.965 29.700 -0.169 0.000 0.758 103 E HN 0.029 nan 8.360 nan 0.000 0.467 104 V N 0.156 119.840 119.914 -0.383 0.000 2.436 104 V HA -0.037 4.085 4.120 0.004 0.000 0.240 104 V C 0.872 176.437 176.094 -0.881 0.000 1.040 104 V CA 0.551 62.544 62.300 -0.512 0.000 1.052 104 V CB 0.840 32.352 31.823 -0.518 0.000 0.707 104 V HN 0.024 nan 8.190 nan 0.000 0.469 105 V N 3.015 122.411 119.914 -0.862 0.000 2.287 105 V HA 0.075 4.197 4.120 0.004 0.000 0.246 105 V C 1.337 177.228 176.094 -0.339 0.000 1.165 105 V CA 0.018 61.718 62.300 -0.999 0.000 1.088 105 V CB 0.148 31.697 31.823 -0.458 0.000 1.242 105 V HN 0.496 nan 8.190 nan 0.000 0.497 106 Q N 2.058 121.649 119.800 -0.348 0.000 1.965 106 Q HA -0.026 4.316 4.340 0.004 0.000 0.200 106 Q C 0.315 176.309 176.000 -0.010 0.000 0.981 106 Q CA 1.143 56.902 55.803 -0.074 0.000 0.834 106 Q CB -0.030 28.678 28.738 -0.050 0.000 0.900 106 Q HN 0.686 nan 8.270 nan 0.000 0.426 107 N N 0.667 119.432 118.700 0.109 0.000 2.392 107 N HA 0.463 5.205 4.740 0.004 0.000 0.283 107 N C -0.770 174.867 175.510 0.213 0.000 1.003 107 N CA -0.303 52.721 53.050 -0.043 0.000 0.892 107 N CB 1.287 39.751 38.487 -0.039 0.000 1.193 107 N HN 0.017 nan 8.380 nan 0.000 0.487 108 F N -2.019 118.093 119.950 0.270 0.000 2.654 108 F HA 0.689 5.218 4.527 0.003 0.000 0.308 108 F C 0.607 176.551 175.800 0.241 0.000 1.108 108 F CA -1.347 56.870 58.000 0.362 0.000 0.957 108 F CB 0.637 39.891 39.000 0.423 0.000 1.309 108 F HN 0.350 nan 8.300 nan 0.000 0.446 109 A N 0.992 124.077 122.820 0.441 0.000 1.897 109 A HA 0.201 4.523 4.320 0.004 0.000 0.215 109 A C 0.601 178.351 177.584 0.276 0.000 1.181 109 A CA 1.332 53.531 52.037 0.270 0.000 0.620 109 A CB -0.190 18.951 19.000 0.237 0.000 0.821 109 A HN 0.712 nan 8.150 nan 0.000 0.443 110 K N -0.319 120.301 120.400 0.367 0.000 2.562 110 K HA 0.306 4.628 4.320 0.004 0.000 0.267 110 K C -1.737 174.853 176.600 -0.016 0.000 0.938 110 K CA -0.486 55.873 56.287 0.119 0.000 0.840 110 K CB 1.405 33.805 32.500 -0.166 0.000 1.390 110 K HN 0.445 nan 8.250 nan 0.000 0.428 111 E N 3.243 123.311 120.200 -0.220 0.000 2.212 111 E HA 0.491 4.843 4.350 0.004 0.000 0.268 111 E C -1.244 175.165 176.600 -0.320 0.000 0.902 111 E CA -0.689 55.566 56.400 -0.241 0.000 0.779 111 E CB 1.081 30.560 29.700 -0.368 0.000 1.172 111 E HN 0.217 nan 8.360 nan 0.000 0.409 112 F N 0.918 120.913 119.950 0.076 0.000 2.639 112 F HA 0.631 5.160 4.527 0.003 0.000 0.339 112 F C -0.445 175.418 175.800 0.105 0.000 1.071 112 F CA -1.311 56.752 58.000 0.104 0.000 0.994 112 F CB 1.852 40.939 39.000 0.144 0.000 1.341 112 F HN 0.236 nan 8.300 nan 0.000 0.498 113 V N 2.699 122.797 119.914 0.306 0.000 2.555 113 V HA 0.420 4.542 4.120 0.004 0.000 0.283 113 V C -0.771 175.384 176.094 0.102 0.000 1.020 113 V CA -0.424 61.973 62.300 0.162 0.000 0.883 113 V CB 1.304 33.181 31.823 0.091 0.000 1.030 113 V HN 0.541 nan 8.190 nan 0.000 0.448 114 I N 3.446 124.057 120.570 0.068 0.000 2.646 114 I HA 0.551 4.723 4.170 0.004 0.000 0.299 114 I C 0.620 176.439 176.117 -0.497 0.000 1.036 114 I CA -0.369 60.912 61.300 -0.032 0.000 1.074 114 I CB 2.535 40.650 38.000 0.193 0.000 1.258 114 I HN 0.598 nan 8.210 nan 0.000 0.430 115 S N 0.734 116.094 115.700 -0.567 0.000 2.900 115 S HA 0.273 4.745 4.470 0.004 0.000 0.253 115 S C -0.519 173.771 174.600 -0.517 0.000 1.029 115 S CA -0.427 57.188 58.200 -0.974 0.000 1.096 115 S CB -0.017 62.859 63.200 -0.539 0.000 1.067 115 S HN 0.688 nan 8.310 nan 0.000 0.610 116 D N 0.720 121.060 120.400 -0.100 0.000 2.763 116 D HA 0.405 5.047 4.640 0.004 0.000 0.235 116 D C 0.556 177.020 176.300 0.273 0.000 1.334 116 D CA -0.465 53.622 54.000 0.145 0.000 0.950 116 D CB 1.456 42.252 40.800 -0.006 0.000 1.433 116 D HN -0.057 nan 8.370 nan 0.000 0.580 117 R N 2.206 122.873 120.500 0.278 0.000 2.355 117 R HA -0.071 4.271 4.340 0.004 0.000 0.219 117 R C 1.767 178.052 176.300 -0.024 0.000 1.107 117 R CA 0.751 56.872 56.100 0.035 0.000 1.021 117 R CB 0.188 30.410 30.300 -0.130 0.000 0.852 117 R HN 0.349 nan 8.270 nan 0.000 0.475 118 K N 1.089 121.466 120.400 -0.037 0.000 2.148 118 K HA -0.154 4.169 4.320 0.004 0.000 0.204 118 K C 1.059 177.511 176.600 -0.247 0.000 1.050 118 K CA 1.294 57.518 56.287 -0.105 0.000 0.942 118 K CB 0.209 32.647 32.500 -0.103 0.000 0.724 118 K HN 0.241 nan 8.250 nan 0.000 0.446 119 E N 0.214 120.248 120.200 -0.276 0.000 2.478 119 E HA -0.010 4.342 4.350 0.004 0.000 0.194 119 E C 1.467 177.961 176.600 -0.177 0.000 1.045 119 E CA 0.044 56.154 56.400 -0.484 0.000 0.868 119 E CB 0.285 29.783 29.700 -0.337 0.000 0.885 119 E HN 0.287 nan 8.360 nan 0.000 0.505 120 L N 1.215 122.423 121.223 -0.026 0.000 2.554 120 L HA 0.010 4.353 4.340 0.004 0.000 0.226 120 L C 0.847 177.831 176.870 0.190 0.000 1.137 120 L CA -0.033 54.861 54.840 0.090 0.000 0.863 120 L CB -0.120 41.918 42.059 -0.035 0.000 0.985 120 L HN 0.075 nan 8.230 nan 0.000 0.451 121 E N 1.635 121.888 120.200 0.088 0.000 2.694 121 E HA -0.227 4.125 4.350 0.004 0.000 0.250 121 E C 1.117 177.819 176.600 0.170 0.000 0.963 121 E CA 0.445 56.928 56.400 0.138 0.000 0.949 121 E CB 0.551 30.326 29.700 0.126 0.000 0.911 121 E HN 0.283 nan 8.360 nan 0.000 0.500 122 E N 3.590 123.862 120.200 0.120 0.000 2.033 122 E HA -0.313 4.039 4.350 0.004 0.000 0.199 122 E C 0.809 177.374 176.600 -0.058 0.000 1.011 122 E CA 1.946 58.273 56.400 -0.122 0.000 0.815 122 E CB -0.028 29.549 29.700 -0.206 0.000 0.755 122 E HN 0.743 nan 8.360 nan 0.000 0.451 123 D N -0.466 119.935 120.400 0.001 0.000 2.228 123 D HA -0.180 4.462 4.640 0.004 0.000 0.203 123 D C 1.649 177.949 176.300 0.000 0.000 0.988 123 D CA 0.848 54.843 54.000 -0.008 0.000 0.864 123 D CB -0.250 40.556 40.800 0.011 0.000 0.928 123 D HN 0.264 nan 8.370 nan 0.000 0.469 124 F N 0.690 120.603 119.950 -0.062 0.000 2.187 124 F HA -0.085 4.445 4.527 0.004 0.000 0.295 124 F C 2.223 177.969 175.800 -0.090 0.000 1.091 124 F CA 0.530 58.502 58.000 -0.047 0.000 1.308 124 F CB 0.185 39.176 39.000 -0.013 0.000 1.030 124 F HN -0.186 nan 8.300 nan 0.000 0.487 125 I N 0.500 121.142 120.570 0.119 0.000 2.252 125 I HA -0.244 3.928 4.170 0.004 0.000 0.245 125 I C 2.253 178.185 176.117 -0.308 0.000 1.102 125 I CA 1.228 62.431 61.300 -0.162 0.000 1.385 125 I CB -0.985 36.750 38.000 -0.442 0.000 1.064 125 I HN 0.133 nan 8.210 nan 0.000 0.414 126 K N 0.458 120.651 120.400 -0.344 0.000 1.987 126 K HA -0.225 4.097 4.320 0.004 0.000 0.216 126 K C 2.236 178.731 176.600 -0.174 0.000 1.051 126 K CA 1.829 57.940 56.287 -0.293 0.000 0.942 126 K CB -0.767 31.633 32.500 -0.167 0.000 0.722 126 K HN 0.209 nan 8.250 nan 0.000 0.444 127 S N 1.113 116.719 115.700 -0.156 0.000 2.377 127 S HA -0.210 4.263 4.470 0.004 0.000 0.224 127 S C 1.835 176.369 174.600 -0.110 0.000 1.042 127 S CA 1.604 59.714 58.200 -0.150 0.000 1.086 127 S CB -0.169 62.890 63.200 -0.235 0.000 0.995 127 S HN 0.230 nan 8.310 nan 0.000 0.428 128 E N 0.845 120.991 120.200 -0.090 0.000 2.171 128 E HA -0.131 4.222 4.350 0.004 0.000 0.197 128 E C 2.082 178.713 176.600 0.051 0.000 0.997 128 E CA 0.913 57.329 56.400 0.027 0.000 0.810 128 E CB -0.501 29.339 29.700 0.234 0.000 0.738 128 E HN 0.571 nan 8.360 nan 0.000 0.467 129 L N 0.416 121.659 121.223 0.033 0.000 2.131 129 L HA -0.195 4.147 4.340 0.004 0.000 0.210 129 L C 2.407 179.280 176.870 0.005 0.000 1.092 129 L CA 1.083 55.939 54.840 0.026 0.000 0.759 129 L CB -0.238 41.785 42.059 -0.061 0.000 0.903 129 L HN 0.099 nan 8.230 nan 0.000 0.435 130 K N 0.799 121.187 120.400 -0.020 0.000 1.973 130 K HA -0.134 4.188 4.320 0.004 0.000 0.212 130 K C 1.441 178.037 176.600 -0.008 0.000 1.047 130 K CA 1.434 57.711 56.287 -0.017 0.000 0.937 130 K CB -0.431 32.050 32.500 -0.032 0.000 0.721 130 K HN 0.222 nan 8.250 nan 0.000 0.440 131 K N 0.000 120.391 120.400 -0.015 0.000 2.780 131 K HA 0.000 4.322 4.320 0.004 0.000 0.191 131 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 131 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543