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 3k81_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPQESGGGL AQAGGSLRLS cVVSGITFAS EAWGWYRRAP GKQRELIAAI DATA SEQUENCE NNEGRTNYVD SVKGRFTVSR DNAKNVMYLQ MNSLKPEDTA VYYcNANLQT DATA SEQUENCE GTLSGARLYW GQGTQVTVSS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.230 176.094 0.227 0.000 1.182 2 V CA 0.000 62.493 62.300 0.322 0.000 1.235 2 V CB 0.000 31.973 31.823 0.251 0.000 1.184 3 Q N 1.493 121.407 119.800 0.189 0.000 2.310 3 Q HA 0.533 4.869 4.340 -0.007 0.000 0.270 3 Q C -3.017 173.039 176.000 0.093 0.000 1.025 3 Q CA -1.624 54.246 55.803 0.112 0.000 0.772 3 Q CB 3.143 31.917 28.738 0.060 0.000 1.253 3 Q HN 0.355 nan 8.270 nan 0.000 0.450 4 P HA 0.073 nan 4.420 nan 0.000 0.267 4 P C -0.735 176.548 177.300 -0.027 0.000 1.209 4 P CA 0.176 63.289 63.100 0.021 0.000 0.763 4 P CB 0.450 32.121 31.700 -0.048 0.000 0.816 5 Q N 2.074 121.832 119.800 -0.069 0.000 3.021 5 Q HA 0.196 4.532 4.340 -0.007 0.000 0.234 5 Q C -0.850 175.101 176.000 -0.082 0.000 0.930 5 Q CA -0.244 55.517 55.803 -0.071 0.000 0.714 5 Q CB 0.749 29.441 28.738 -0.076 0.000 1.325 5 Q HN 0.401 nan 8.270 nan 0.000 0.473 6 E N 0.387 120.556 120.200 -0.052 0.000 2.267 6 E HA 0.740 5.086 4.350 -0.007 0.000 0.258 6 E C -0.690 175.918 176.600 0.014 0.000 1.074 6 E CA -0.564 55.842 56.400 0.010 0.000 0.915 6 E CB 1.662 31.394 29.700 0.053 0.000 1.186 6 E HN 0.520 nan 8.360 nan 0.000 0.439 7 S N -1.154 114.576 115.700 0.050 0.000 2.633 7 S HA 0.627 5.093 4.470 -0.007 0.000 0.271 7 S C -0.446 174.144 174.600 -0.017 0.000 1.112 7 S CA -0.769 57.434 58.200 0.005 0.000 0.828 7 S CB 1.020 64.215 63.200 -0.008 0.000 1.086 7 S HN 1.228 nan 8.310 nan 0.000 0.461 8 G N -0.732 108.044 108.800 -0.039 0.000 3.172 8 G HA2 0.559 4.515 3.960 -0.007 0.000 0.686 8 G HA3 0.559 4.515 3.960 -0.007 0.000 0.686 8 G C 0.532 175.367 174.900 -0.108 0.000 1.009 8 G CA 0.057 45.112 45.100 -0.074 0.000 0.787 8 G HN 2.837 nan 8.290 nan 0.000 0.559 9 G N -0.171 108.571 108.800 -0.097 0.000 2.764 9 G HA2 0.631 4.587 3.960 -0.007 0.000 0.678 9 G HA3 0.631 4.587 3.960 -0.007 0.000 0.678 9 G C 0.799 175.675 174.900 -0.040 0.000 1.341 9 G CA 0.909 45.949 45.100 -0.100 0.000 0.836 9 G HN 2.680 nan 8.290 nan 0.000 0.632 10 G N -0.589 108.195 108.800 -0.027 0.000 4.286 10 G HA2 0.626 4.582 3.960 -0.007 0.000 0.204 10 G HA3 0.626 4.582 3.960 -0.007 0.000 0.204 10 G C -0.482 174.422 174.900 0.007 0.000 1.218 10 G CA 0.913 46.012 45.100 -0.002 0.000 1.010 10 G HN 2.141 nan 8.290 nan 0.000 0.384 11 L N 0.280 121.498 121.223 -0.007 0.000 2.735 11 L HA 0.802 5.138 4.340 -0.007 0.000 0.258 11 L C -1.404 175.459 176.870 -0.012 0.000 0.920 11 L CA 0.078 54.918 54.840 -0.000 0.000 0.958 11 L CB 1.348 43.411 42.059 0.007 0.000 1.499 11 L HN 1.214 nan 8.230 nan 0.000 0.441 12 A N 3.376 126.191 122.820 -0.010 0.000 2.587 12 A HA 0.738 5.054 4.320 -0.007 0.000 0.293 12 A C -1.216 176.366 177.584 -0.004 0.000 1.087 12 A CA -0.555 51.473 52.037 -0.015 0.000 0.692 12 A CB 1.740 20.721 19.000 -0.032 0.000 1.291 12 A HN 0.678 nan 8.150 nan 0.000 0.407 13 Q N 0.703 120.500 119.800 -0.004 0.000 2.474 13 Q HA 0.400 4.736 4.340 -0.007 0.000 0.256 13 Q C 0.614 176.618 176.000 0.007 0.000 1.048 13 Q CA 0.563 56.367 55.803 0.002 0.000 0.922 13 Q CB 0.958 29.696 28.738 -0.001 0.000 1.288 13 Q HN 1.109 nan 8.270 nan 0.000 0.484 14 A N 0.987 123.814 122.820 0.011 0.000 2.567 14 A HA 0.342 4.658 4.320 -0.007 0.000 0.240 14 A C 0.769 178.363 177.584 0.016 0.000 1.053 14 A CA 0.843 52.890 52.037 0.017 0.000 0.755 14 A CB -0.666 18.343 19.000 0.016 0.000 0.978 14 A HN 1.056 nan 8.150 nan 0.000 0.507 15 G N 2.087 110.903 108.800 0.027 0.000 2.392 15 G HA2 0.211 4.167 3.960 -0.007 0.000 0.290 15 G HA3 0.211 4.167 3.960 -0.007 0.000 0.290 15 G C 0.523 175.433 174.900 0.017 0.000 1.032 15 G CA 0.643 45.760 45.100 0.029 0.000 1.269 15 G HN 1.840 nan 8.290 nan 0.000 0.511 16 G N -0.807 108.001 108.800 0.013 0.000 2.828 16 G HA2 0.817 4.773 3.960 -0.007 0.000 0.244 16 G HA3 0.817 4.773 3.960 -0.007 0.000 0.244 16 G C -0.102 174.782 174.900 -0.027 0.000 1.365 16 G CA 0.128 45.220 45.100 -0.014 0.000 1.041 16 G HN 1.160 nan 8.290 nan 0.000 0.560 17 S N -0.326 115.337 115.700 -0.061 0.000 2.423 17 S HA 0.410 4.876 4.470 -0.007 0.000 0.213 17 S C -1.171 173.353 174.600 -0.126 0.000 1.131 17 S CA -0.353 57.794 58.200 -0.087 0.000 1.155 17 S CB 0.788 63.953 63.200 -0.058 0.000 1.202 17 S HN 0.329 nan 8.310 nan 0.000 0.441 18 L N 2.354 123.459 121.223 -0.197 0.000 2.330 18 L HA 0.906 5.242 4.340 -0.007 0.000 0.271 18 L C 0.629 177.348 176.870 -0.253 0.000 1.013 18 L CA -0.350 54.363 54.840 -0.212 0.000 0.816 18 L CB 0.903 42.816 42.059 -0.243 0.000 1.287 18 L HN 0.628 nan 8.230 nan 0.000 0.435 19 R N 1.746 122.130 120.500 -0.192 0.000 2.832 19 R HA 0.967 5.303 4.340 -0.007 0.000 0.271 19 R C -1.324 174.872 176.300 -0.173 0.000 0.996 19 R CA -0.531 55.477 56.100 -0.153 0.000 0.977 19 R CB 0.887 31.161 30.300 -0.044 0.000 1.168 19 R HN 0.624 nan 8.270 nan 0.000 0.482 20 L N 0.515 121.642 121.223 -0.160 0.000 2.381 20 L HA 0.614 4.950 4.340 -0.007 0.000 0.268 20 L C -0.397 176.436 176.870 -0.061 0.000 0.997 20 L CA -1.120 53.581 54.840 -0.231 0.000 0.818 20 L CB 2.904 44.490 42.059 -0.789 0.000 1.310 20 L HN 0.682 nan 8.230 nan 0.000 0.416 21 S N 1.321 117.005 115.700 -0.027 0.000 2.577 21 S HA 0.180 4.646 4.470 -0.007 0.000 0.294 21 S C -0.586 173.964 174.600 -0.084 0.000 1.161 21 S CA -0.435 57.641 58.200 -0.206 0.000 1.143 21 S CB 0.866 64.006 63.200 -0.099 0.000 0.991 21 S HN 0.641 nan 8.310 nan 0.000 0.475 22 c N 5.773 124.294 118.600 -0.132 0.000 2.168 22 c HA 0.612 5.178 4.570 -0.007 0.000 0.333 22 c C 0.000 173.817 174.090 -0.455 0.000 1.106 22 c CA -0.276 55.890 56.329 -0.272 0.000 1.574 22 c CB -1.853 40.335 42.510 -0.538 0.000 2.055 22 c HN 0.590 nan 8.230 nan 0.000 0.473 23 V N 7.263 126.967 119.914 -0.350 0.000 2.407 23 V HA 0.273 4.389 4.120 -0.007 0.000 0.278 23 V C 0.267 176.142 176.094 -0.364 0.000 1.037 23 V CA -0.357 61.715 62.300 -0.381 0.000 0.900 23 V CB 1.530 33.215 31.823 -0.230 0.000 0.983 23 V HN 0.646 nan 8.190 nan 0.000 0.459 24 V N 4.536 124.143 119.914 -0.512 0.000 2.387 24 V HA 0.102 4.218 4.120 -0.007 0.000 0.260 24 V C 0.956 176.961 176.094 -0.148 0.000 1.054 24 V CA 0.174 62.277 62.300 -0.328 0.000 0.967 24 V CB 1.265 32.831 31.823 -0.428 0.000 1.036 24 V HN 0.940 nan 8.190 nan 0.000 0.481 25 S N 5.428 121.089 115.700 -0.065 0.000 2.465 25 S HA 0.447 4.913 4.470 -0.007 0.000 0.307 25 S C 1.075 175.674 174.600 -0.002 0.000 1.187 25 S CA 0.701 58.881 58.200 -0.033 0.000 1.141 25 S CB -0.873 62.319 63.200 -0.013 0.000 1.108 25 S HN 1.534 nan 8.310 nan 0.000 0.525 26 G N 5.832 114.627 108.800 -0.008 0.000 2.650 26 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.264 26 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.264 26 G C 0.292 175.211 174.900 0.032 0.000 1.263 26 G CA -0.228 44.879 45.100 0.012 0.000 0.960 26 G HN 1.144 nan 8.290 nan 0.000 0.548 27 I N 3.560 124.158 120.570 0.047 0.000 3.156 27 I HA 0.203 4.369 4.170 -0.007 0.000 0.327 27 I C 1.726 177.895 176.117 0.087 0.000 1.194 27 I CA 1.620 62.957 61.300 0.062 0.000 1.473 27 I CB -0.237 37.804 38.000 0.068 0.000 1.294 27 I HN 1.689 nan 8.210 nan 0.000 0.548 28 T N 5.475 120.076 114.554 0.078 0.000 2.860 28 T HA -0.174 4.172 4.350 -0.007 0.000 0.295 28 T C 0.308 175.096 174.700 0.145 0.000 1.041 28 T CA 1.049 63.200 62.100 0.085 0.000 1.132 28 T CB 0.113 69.011 68.868 0.050 0.000 1.072 28 T HN 0.710 nan 8.240 nan 0.000 0.504 29 F N 2.359 122.279 119.950 -0.049 0.000 2.495 29 F HA 0.509 5.032 4.527 -0.008 0.000 0.272 29 F C 2.255 177.984 175.800 -0.117 0.000 0.919 29 F CA 0.165 58.086 58.000 -0.133 0.000 1.178 29 F CB -0.642 38.159 39.000 -0.331 0.000 1.030 29 F HN 0.707 nan 8.300 nan 0.000 0.777 30 A N 0.854 123.227 122.820 -0.746 0.000 2.194 30 A HA -0.127 4.189 4.320 -0.007 0.000 0.220 30 A C 2.251 179.582 177.584 -0.420 0.000 1.162 30 A CA 1.993 53.555 52.037 -0.791 0.000 0.674 30 A CB -1.680 17.126 19.000 -0.324 0.000 0.789 30 A HN 0.686 nan 8.150 nan 0.000 0.470 31 S N -1.008 114.550 115.700 -0.237 0.000 2.423 31 S HA 0.274 4.740 4.470 -0.007 0.000 0.231 31 S C 1.171 175.736 174.600 -0.059 0.000 1.014 31 S CA 1.646 59.788 58.200 -0.097 0.000 0.965 31 S CB -0.363 62.824 63.200 -0.023 0.000 0.785 31 S HN 0.944 nan 8.310 nan 0.000 0.495 32 E N -0.255 119.923 120.200 -0.036 0.000 2.405 32 E HA 0.835 5.181 4.350 -0.007 0.000 0.249 32 E C -0.452 176.222 176.600 0.123 0.000 1.028 32 E CA -0.624 55.843 56.400 0.111 0.000 0.897 32 E CB 0.779 30.671 29.700 0.319 0.000 1.262 32 E HN 1.075 nan 8.360 nan 0.000 0.442 33 A N -0.006 122.926 122.820 0.187 0.000 2.285 33 A HA 0.637 4.953 4.320 -0.007 0.000 0.310 33 A C -1.125 176.619 177.584 0.267 0.000 1.266 33 A CA -0.652 51.493 52.037 0.179 0.000 0.832 33 A CB -0.086 18.956 19.000 0.071 0.000 1.163 33 A HN 0.564 nan 8.150 nan 0.000 0.499 34 W N 1.839 123.144 121.300 0.009 0.000 2.474 34 W HA 0.753 5.408 4.660 -0.008 0.000 0.567 34 W C 0.828 177.337 176.519 -0.017 0.000 1.678 34 W CA 0.496 57.858 57.345 0.027 0.000 1.707 34 W CB 0.530 30.043 29.460 0.088 0.000 2.723 34 W HN 1.218 nan 8.180 nan 0.000 0.739 35 G N -1.370 107.546 108.800 0.194 0.000 2.328 35 G HA2 0.301 4.257 3.960 -0.007 0.000 0.299 35 G HA3 0.301 4.257 3.960 -0.007 0.000 0.299 35 G C -2.485 172.315 174.900 -0.166 0.000 1.435 35 G CA -1.384 43.725 45.100 0.015 0.000 0.865 35 G HN 0.238 nan 8.290 nan 0.000 0.601 36 W N -0.467 120.784 121.300 -0.081 0.000 2.516 36 W HA 0.794 5.452 4.660 -0.004 0.000 0.343 36 W C -0.206 176.184 176.519 -0.215 0.000 1.094 36 W CA -0.405 56.944 57.345 0.007 0.000 1.250 36 W CB 1.380 30.928 29.460 0.146 0.000 1.308 36 W HN 0.578 nan 8.180 nan 0.000 0.588 37 Y N 0.165 120.742 120.300 0.462 0.000 2.833 37 Y HA 0.718 5.265 4.550 -0.006 0.000 0.319 37 Y C -0.045 176.041 175.900 0.310 0.000 1.254 37 Y CA -1.713 56.580 58.100 0.322 0.000 1.138 37 Y CB 1.718 40.307 38.460 0.216 0.000 1.352 37 Y HN 0.335 nan 8.280 nan 0.000 0.546 38 R N 0.330 121.023 120.500 0.322 0.000 2.629 38 R HA 0.572 4.908 4.340 -0.007 0.000 0.266 38 R C -1.854 174.474 176.300 0.046 0.000 1.051 38 R CA -1.082 55.010 56.100 -0.013 0.000 0.895 38 R CB 1.920 32.034 30.300 -0.310 0.000 1.246 38 R HN 0.687 nan 8.270 nan 0.000 0.459 39 R N 2.746 123.253 120.500 0.012 0.000 2.352 39 R HA 0.448 4.784 4.340 -0.007 0.000 0.304 39 R C -0.889 175.421 176.300 0.016 0.000 1.104 39 R CA -0.273 55.863 56.100 0.060 0.000 0.991 39 R CB 1.442 31.839 30.300 0.162 0.000 1.140 39 R HN 0.841 nan 8.270 nan 0.000 0.540 40 A N 5.081 127.905 122.820 0.007 0.000 2.520 40 A HA 0.209 4.524 4.320 -0.007 0.000 0.235 40 A C -1.551 176.050 177.584 0.029 0.000 1.065 40 A CA -1.007 51.039 52.037 0.015 0.000 0.764 40 A CB 0.129 19.143 19.000 0.022 0.000 1.002 40 A HN 0.606 nan 8.150 nan 0.000 0.502 41 P HA -0.142 nan 4.420 nan 0.000 0.219 41 P C 1.158 178.475 177.300 0.029 0.000 1.144 41 P CA 2.154 65.275 63.100 0.035 0.000 0.806 41 P CB 0.241 31.962 31.700 0.034 0.000 0.771 42 G N -2.733 106.082 108.800 0.025 0.000 2.597 42 G HA2 0.069 4.025 3.960 -0.007 0.000 0.196 42 G HA3 0.069 4.025 3.960 -0.007 0.000 0.196 42 G C 0.330 175.239 174.900 0.016 0.000 1.176 42 G CA -0.110 45.002 45.100 0.019 0.000 0.747 42 G HN 0.157 nan 8.290 nan 0.000 0.821 43 K N 0.896 121.308 120.400 0.019 0.000 2.219 43 K HA 0.575 4.891 4.320 -0.007 0.000 0.258 43 K C 0.975 177.584 176.600 0.016 0.000 1.008 43 K CA 0.103 56.400 56.287 0.018 0.000 0.928 43 K CB 0.573 33.087 32.500 0.024 0.000 0.983 43 K HN 0.349 nan 8.250 nan 0.000 0.484 44 Q N 1.668 121.474 119.800 0.010 0.000 2.335 44 Q HA 0.092 4.428 4.340 -0.007 0.000 0.180 44 Q C -0.023 175.985 176.000 0.014 0.000 1.101 44 Q CA 0.052 55.854 55.803 -0.001 0.000 1.165 44 Q CB -0.061 28.669 28.738 -0.014 0.000 1.220 44 Q HN 0.677 nan 8.270 nan 0.000 0.626 45 R N 1.202 121.701 120.500 -0.002 0.000 2.449 45 R HA 0.179 4.515 4.340 -0.007 0.000 0.296 45 R C -0.771 175.588 176.300 0.099 0.000 1.047 45 R CA 0.574 56.694 56.100 0.033 0.000 1.018 45 R CB 0.048 30.328 30.300 -0.033 0.000 0.962 45 R HN 0.833 nan 8.270 nan 0.000 0.428 46 E N 5.323 125.626 120.200 0.171 0.000 2.283 46 E HA 0.127 4.473 4.350 -0.007 0.000 0.258 46 E C -0.970 175.797 176.600 0.279 0.000 0.893 46 E CA -0.983 55.530 56.400 0.188 0.000 0.798 46 E CB 1.414 31.186 29.700 0.120 0.000 1.242 46 E HN 0.346 nan 8.360 nan 0.000 0.414 47 L N 4.717 126.122 121.223 0.305 0.000 2.453 47 L HA 0.179 4.515 4.340 -0.007 0.000 0.272 47 L C 0.044 176.961 176.870 0.078 0.000 1.182 47 L CA 0.460 55.382 54.840 0.137 0.000 0.858 47 L CB 0.193 42.303 42.059 0.084 0.000 1.120 47 L HN 0.819 nan 8.230 nan 0.000 0.474 48 I N 1.825 122.428 120.570 0.055 0.000 4.518 48 I HA 0.570 4.736 4.170 -0.007 0.000 0.247 48 I C 0.715 176.930 176.117 0.163 0.000 0.994 48 I CA -0.209 61.178 61.300 0.146 0.000 2.009 48 I CB -0.550 37.593 38.000 0.238 0.000 1.547 48 I HN 0.624 nan 8.210 nan 0.000 0.463 49 A N 1.335 124.304 122.820 0.247 0.000 2.371 49 A HA 0.768 5.084 4.320 -0.007 0.000 0.257 49 A C -0.114 177.560 177.584 0.149 0.000 1.089 49 A CA 0.249 52.476 52.037 0.317 0.000 0.794 49 A CB 0.175 19.465 19.000 0.482 0.000 1.029 49 A HN 0.776 nan 8.150 nan 0.000 0.488 50 A N 2.470 125.317 122.820 0.046 0.000 2.604 50 A HA 0.526 4.842 4.320 -0.007 0.000 0.285 50 A C -0.603 176.953 177.584 -0.047 0.000 1.095 50 A CA -0.257 51.781 52.037 0.002 0.000 0.842 50 A CB 0.169 19.147 19.000 -0.037 0.000 1.385 50 A HN 1.086 nan 8.150 nan 0.000 0.404 51 I N 2.043 122.640 120.570 0.045 0.000 2.472 51 I HA 0.229 4.395 4.170 -0.007 0.000 0.290 51 I C 0.623 176.760 176.117 0.033 0.000 1.016 51 I CA -0.426 60.891 61.300 0.029 0.000 1.348 51 I CB 0.798 38.867 38.000 0.116 0.000 1.417 51 I HN 0.803 nan 8.210 nan 0.000 0.521 52 N N 4.246 122.947 118.700 0.002 0.000 2.262 52 N HA -0.065 4.671 4.740 -0.007 0.000 0.260 52 N C 0.574 176.091 175.510 0.012 0.000 1.305 52 N CA 0.259 53.312 53.050 0.005 0.000 0.913 52 N CB 0.274 38.756 38.487 -0.008 0.000 1.116 52 N HN 0.651 nan 8.380 nan 0.000 0.512 53 N N -0.216 118.483 118.700 -0.002 0.000 2.521 53 N HA -0.024 4.712 4.740 -0.007 0.000 0.188 53 N C 0.076 175.563 175.510 -0.038 0.000 1.146 53 N CA 0.866 53.900 53.050 -0.027 0.000 0.893 53 N CB 0.257 38.728 38.487 -0.026 0.000 0.975 53 N HN 0.518 nan 8.380 nan 0.000 0.451 54 E N -2.066 118.126 120.200 -0.014 0.000 3.100 54 E HA 0.421 4.767 4.350 -0.007 0.000 0.191 54 E C 0.198 176.807 176.600 0.015 0.000 1.097 54 E CA 0.118 56.514 56.400 -0.006 0.000 1.339 54 E CB 0.646 30.344 29.700 -0.003 0.000 1.330 54 E HN 0.070 nan 8.360 nan 0.000 0.511 55 G N 1.390 110.205 108.800 0.025 0.000 2.387 55 G HA2 0.189 4.145 3.960 -0.007 0.000 0.309 55 G HA3 0.189 4.145 3.960 -0.007 0.000 0.309 55 G C -1.484 173.423 174.900 0.011 0.000 1.641 55 G CA -1.157 43.951 45.100 0.013 0.000 0.904 55 G HN 0.107 nan 8.290 nan 0.000 0.661 56 R N 1.138 121.641 120.500 0.005 0.000 2.485 56 R HA 0.257 4.593 4.340 -0.007 0.000 0.304 56 R C -0.430 175.844 176.300 -0.043 0.000 0.934 56 R CA 0.113 56.212 56.100 -0.002 0.000 1.102 56 R CB -0.220 30.080 30.300 0.001 0.000 0.906 56 R HN 0.246 nan 8.270 nan 0.000 0.407 57 T N 2.741 117.244 114.554 -0.084 0.000 2.902 57 T HA 0.231 4.577 4.350 -0.007 0.000 0.283 57 T C -0.267 174.197 174.700 -0.393 0.000 1.009 57 T CA -0.713 61.231 62.100 -0.260 0.000 1.051 57 T CB 1.083 69.724 68.868 -0.379 0.000 0.999 57 T HN 0.481 nan 8.240 nan 0.000 0.474 58 N N 1.364 119.815 118.700 -0.415 0.000 2.392 58 N HA 0.490 5.226 4.740 -0.007 0.000 0.283 58 N C -1.373 173.898 175.510 -0.398 0.000 1.003 58 N CA -0.454 52.408 53.050 -0.312 0.000 0.892 58 N CB 0.789 39.203 38.487 -0.122 0.000 1.193 58 N HN 0.486 nan 8.380 nan 0.000 0.487 59 Y N -0.328 120.001 120.300 0.050 0.000 2.602 59 Y HA 0.506 5.054 4.550 -0.003 0.000 0.330 59 Y C 0.616 176.539 175.900 0.038 0.000 1.114 59 Y CA -1.075 57.058 58.100 0.055 0.000 1.182 59 Y CB 0.726 39.219 38.460 0.057 0.000 1.305 59 Y HN 0.077 nan 8.280 nan 0.000 0.502 60 V N 1.603 121.646 119.914 0.214 0.000 2.775 60 V HA -0.054 4.062 4.120 -0.007 0.000 0.299 60 V C 0.669 176.818 176.094 0.091 0.000 1.062 60 V CA -0.199 62.174 62.300 0.122 0.000 1.063 60 V CB 0.875 32.762 31.823 0.106 0.000 0.994 60 V HN 0.831 nan 8.190 nan 0.000 0.483 61 D N 1.984 122.419 120.400 0.058 0.000 2.191 61 D HA -0.183 4.453 4.640 -0.007 0.000 0.190 61 D C 2.125 178.424 176.300 -0.001 0.000 1.007 61 D CA 2.149 56.167 54.000 0.030 0.000 0.865 61 D CB -0.063 40.749 40.800 0.021 0.000 0.929 61 D HN 0.658 nan 8.370 nan 0.000 0.447 62 S N 0.046 115.744 115.700 -0.004 0.000 2.462 62 S HA -0.175 4.291 4.470 -0.007 0.000 0.219 62 S C 2.211 176.728 174.600 -0.139 0.000 1.048 62 S CA 1.879 60.048 58.200 -0.053 0.000 1.119 62 S CB -0.797 62.391 63.200 -0.020 0.000 1.100 62 S HN 0.334 nan 8.310 nan 0.000 0.411 63 V N 0.236 120.068 119.914 -0.137 0.000 3.488 63 V HA 0.128 4.244 4.120 -0.007 0.000 0.273 63 V C 0.385 176.318 176.094 -0.268 0.000 1.209 63 V CA 0.680 62.794 62.300 -0.310 0.000 1.179 63 V CB -1.319 30.459 31.823 -0.075 0.000 0.842 63 V HN 0.213 nan 8.190 nan 0.000 0.515 64 K N 1.318 121.646 120.400 -0.120 0.000 2.412 64 K HA 0.421 4.737 4.320 -0.007 0.000 0.284 64 K C 1.419 177.936 176.600 -0.137 0.000 1.046 64 K CA 0.738 56.983 56.287 -0.071 0.000 0.999 64 K CB 0.498 33.020 32.500 0.035 0.000 0.941 64 K HN 0.554 nan 8.250 nan 0.000 0.474 65 G N 3.464 112.167 108.800 -0.162 0.000 2.435 65 G HA2 -0.395 3.561 3.960 -0.007 0.000 0.245 65 G HA3 -0.395 3.561 3.960 -0.007 0.000 0.245 65 G C 1.132 175.932 174.900 -0.168 0.000 1.073 65 G CA 0.570 45.593 45.100 -0.128 0.000 0.638 65 G HN 0.667 nan 8.290 nan 0.000 0.521 66 R N -0.633 119.708 120.500 -0.264 0.000 2.056 66 R HA 0.284 4.620 4.340 -0.007 0.000 0.227 66 R C 0.780 176.961 176.300 -0.198 0.000 1.149 66 R CA 1.318 57.206 56.100 -0.354 0.000 0.937 66 R CB -0.164 29.725 30.300 -0.685 0.000 0.835 66 R HN 0.359 nan 8.270 nan 0.000 0.430 67 F N 0.174 119.981 119.950 -0.239 0.000 2.541 67 F HA 0.392 4.917 4.527 -0.003 0.000 0.331 67 F C 0.195 175.685 175.800 -0.518 0.000 1.057 67 F CA -1.649 56.183 58.000 -0.280 0.000 0.975 67 F CB 1.579 40.454 39.000 -0.209 0.000 1.246 67 F HN -0.084 nan 8.300 nan 0.000 0.484 68 T N -1.025 113.448 114.554 -0.134 0.000 3.143 68 T HA 0.529 4.875 4.350 -0.007 0.000 0.312 68 T C -1.120 173.678 174.700 0.163 0.000 0.986 68 T CA -0.681 61.320 62.100 -0.165 0.000 1.024 68 T CB 0.737 69.583 68.868 -0.036 0.000 1.030 68 T HN 0.570 nan 8.240 nan 0.000 0.448 69 V N 3.359 123.547 119.914 0.457 0.000 2.785 69 V HA 0.813 4.929 4.120 -0.007 0.000 0.300 69 V C 0.379 176.669 176.094 0.327 0.000 1.062 69 V CA 0.279 62.805 62.300 0.378 0.000 1.029 69 V CB 1.553 33.664 31.823 0.480 0.000 1.024 69 V HN 1.337 nan 8.190 nan 0.000 0.477 70 S N 6.053 121.934 115.700 0.302 0.000 2.810 70 S HA 0.773 5.239 4.470 -0.007 0.000 0.315 70 S C -0.598 174.166 174.600 0.273 0.000 1.138 70 S CA -0.915 57.439 58.200 0.257 0.000 0.889 70 S CB 1.847 65.183 63.200 0.226 0.000 1.236 70 S HN 0.956 nan 8.310 nan 0.000 0.548 71 R N 0.519 121.161 120.500 0.236 0.000 2.658 71 R HA 0.304 4.640 4.340 -0.007 0.000 0.287 71 R C -2.611 173.823 176.300 0.224 0.000 1.209 71 R CA -0.196 56.056 56.100 0.253 0.000 1.046 71 R CB 1.259 31.689 30.300 0.216 0.000 1.247 71 R HN 0.771 nan 8.270 nan 0.000 0.405 72 D N 2.817 123.370 120.400 0.254 0.000 2.440 72 D HA 0.234 4.869 4.640 -0.007 0.000 0.239 72 D C 0.321 176.761 176.300 0.233 0.000 1.084 72 D CA -0.508 53.611 54.000 0.199 0.000 0.843 72 D CB 1.315 42.224 40.800 0.182 0.000 1.097 72 D HN 0.489 nan 8.370 nan 0.000 0.531 73 N N 2.796 121.606 118.700 0.183 0.000 2.364 73 N HA -0.137 4.599 4.740 -0.007 0.000 0.183 73 N C 1.559 177.144 175.510 0.125 0.000 1.022 73 N CA 0.858 54.010 53.050 0.171 0.000 0.883 73 N CB -0.140 38.379 38.487 0.053 0.000 0.965 73 N HN 0.509 nan 8.380 nan 0.000 0.438 74 A N 1.820 124.694 122.820 0.091 0.000 1.842 74 A HA -0.178 4.138 4.320 -0.007 0.000 0.217 74 A C 1.903 179.515 177.584 0.046 0.000 1.206 74 A CA 1.802 53.874 52.037 0.058 0.000 0.630 74 A CB -0.360 18.670 19.000 0.049 0.000 0.839 74 A HN 0.345 nan 8.150 nan 0.000 0.447 75 K N -1.278 119.146 120.400 0.041 0.000 2.358 75 K HA 0.130 4.446 4.320 -0.007 0.000 0.197 75 K C -0.490 176.062 176.600 -0.080 0.000 1.025 75 K CA 0.221 56.507 56.287 -0.001 0.000 1.104 75 K CB 0.326 32.838 32.500 0.021 0.000 0.855 75 K HN 0.435 nan 8.250 nan 0.000 0.531 76 N N 0.751 119.401 118.700 -0.082 0.000 2.746 76 N HA -0.125 4.611 4.740 -0.007 0.000 0.250 76 N C -1.535 173.509 175.510 -0.778 0.000 1.055 76 N CA 0.553 53.373 53.050 -0.384 0.000 0.699 76 N CB -1.475 36.840 38.487 -0.286 0.000 0.919 76 N HN -0.026 nan 8.380 nan 0.000 0.548 77 V N 0.321 119.905 119.914 -0.549 0.000 2.709 77 V HA 0.502 4.618 4.120 -0.007 0.000 0.308 77 V C 0.458 176.258 176.094 -0.489 0.000 1.062 77 V CA -0.665 61.286 62.300 -0.583 0.000 0.901 77 V CB 2.355 33.902 31.823 -0.459 0.000 1.003 77 V HN 0.160 nan 8.190 nan 0.000 0.425 78 M N 4.306 123.610 119.600 -0.495 0.000 2.180 78 M HA 0.530 5.006 4.480 -0.007 0.000 0.350 78 M C -1.623 174.669 176.300 -0.012 0.000 1.125 78 M CA -0.263 54.983 55.300 -0.090 0.000 1.031 78 M CB 1.203 33.791 32.600 -0.020 0.000 1.623 78 M HN 0.610 nan 8.290 nan 0.000 0.451 79 Y N 3.078 123.537 120.300 0.266 0.000 2.328 79 Y HA 0.431 4.976 4.550 -0.007 0.000 0.336 79 Y C -0.485 175.447 175.900 0.053 0.000 0.960 79 Y CA -0.983 57.195 58.100 0.129 0.000 1.134 79 Y CB 1.297 39.779 38.460 0.035 0.000 1.166 79 Y HN 0.479 nan 8.280 nan 0.000 0.464 80 L N 4.482 125.636 121.223 -0.116 0.000 2.287 80 L HA 0.387 4.723 4.340 -0.007 0.000 0.280 80 L C -0.209 176.491 176.870 -0.283 0.000 1.055 80 L CA -0.914 53.746 54.840 -0.298 0.000 0.863 80 L CB 0.656 42.203 42.059 -0.853 0.000 1.245 80 L HN 0.609 nan 8.230 nan 0.000 0.432 81 Q N 4.884 124.609 119.800 -0.124 0.000 2.320 81 Q HA 0.163 4.499 4.340 -0.007 0.000 0.262 81 Q C -0.927 174.930 176.000 -0.238 0.000 1.225 81 Q CA 0.981 56.703 55.803 -0.135 0.000 0.916 81 Q CB -0.049 28.665 28.738 -0.040 0.000 1.417 81 Q HN 0.636 nan 8.270 nan 0.000 0.462 82 M N 4.075 123.406 119.600 -0.449 0.000 2.129 82 M HA 0.424 4.899 4.480 -0.007 0.000 0.348 82 M C -0.679 175.451 176.300 -0.284 0.000 1.116 82 M CA -0.394 54.395 55.300 -0.851 0.000 1.022 82 M CB 1.152 33.041 32.600 -1.185 0.000 1.599 82 M HN 0.426 nan 8.290 nan 0.000 0.449 83 N N 0.992 119.788 118.700 0.160 0.000 2.242 83 N HA 0.336 5.072 4.740 -0.007 0.000 0.292 83 N C -0.927 174.751 175.510 0.280 0.000 1.125 83 N CA -0.513 52.639 53.050 0.170 0.000 0.783 83 N CB 2.069 40.615 38.487 0.098 0.000 1.558 83 N HN 0.644 nan 8.380 nan 0.000 0.472 84 S N 0.300 116.078 115.700 0.130 0.000 3.667 84 S HA -0.159 4.307 4.470 -0.007 0.000 0.405 84 S C 0.003 174.695 174.600 0.152 0.000 0.913 84 S CA -0.021 58.235 58.200 0.094 0.000 1.288 84 S CB -1.553 61.669 63.200 0.037 0.000 0.905 84 S HN 0.425 nan 8.310 nan 0.000 0.550 85 L N 1.381 122.697 121.223 0.155 0.000 2.536 85 L HA 0.199 4.535 4.340 -0.007 0.000 0.282 85 L C 0.997 177.938 176.870 0.119 0.000 1.147 85 L CA 0.083 55.036 54.840 0.189 0.000 0.936 85 L CB -0.128 41.976 42.059 0.074 0.000 1.279 85 L HN 0.237 nan 8.230 nan 0.000 0.461 86 K N 3.955 124.424 120.400 0.116 0.000 2.414 86 K HA 0.052 4.368 4.320 -0.007 0.000 0.272 86 K C -1.402 175.244 176.600 0.077 0.000 0.993 86 K CA -1.327 55.001 56.287 0.068 0.000 0.964 86 K CB 0.533 33.057 32.500 0.041 0.000 0.925 86 K HN 0.188 nan 8.250 nan 0.000 0.487 87 P HA -0.156 nan 4.420 nan 0.000 0.221 87 P C -0.125 177.214 177.300 0.064 0.000 1.145 87 P CA 1.218 64.350 63.100 0.054 0.000 0.795 87 P CB 0.175 31.898 31.700 0.038 0.000 0.775 88 E N -0.568 119.670 120.200 0.064 0.000 2.485 88 E HA -0.039 4.307 4.350 -0.007 0.000 0.194 88 E C -0.170 176.490 176.600 0.100 0.000 1.098 88 E CA 0.268 56.708 56.400 0.066 0.000 0.878 88 E CB -0.401 29.328 29.700 0.048 0.000 0.939 88 E HN 0.328 nan 8.360 nan 0.000 0.503 89 D N 0.934 121.415 120.400 0.135 0.000 3.058 89 D HA 0.065 4.701 4.640 -0.007 0.000 0.272 89 D C -0.674 175.768 176.300 0.236 0.000 1.350 89 D CA 0.061 54.191 54.000 0.218 0.000 0.863 89 D CB 0.686 41.651 40.800 0.274 0.000 1.064 89 D HN -0.169 nan 8.370 nan 0.000 0.488 90 T N 0.840 115.489 114.554 0.158 0.000 2.743 90 T HA 0.756 5.102 4.350 -0.007 0.000 0.292 90 T C -0.070 174.683 174.700 0.089 0.000 0.972 90 T CA -0.448 61.735 62.100 0.139 0.000 0.967 90 T CB 1.305 70.227 68.868 0.090 0.000 0.926 90 T HN 0.246 nan 8.240 nan 0.000 0.459 91 A N 2.794 125.665 122.820 0.086 0.000 2.515 91 A HA 0.654 4.970 4.320 -0.007 0.000 0.292 91 A C -1.473 176.068 177.584 -0.072 0.000 1.065 91 A CA -0.760 51.226 52.037 -0.084 0.000 0.641 91 A CB 0.728 19.550 19.000 -0.297 0.000 1.306 91 A HN 0.534 nan 8.150 nan 0.000 0.441 92 V N 1.456 121.344 119.914 -0.043 0.000 2.364 92 V HA 0.430 4.546 4.120 -0.007 0.000 0.272 92 V C -1.051 175.068 176.094 0.041 0.000 1.036 92 V CA -0.110 62.226 62.300 0.061 0.000 0.880 92 V CB 0.173 32.081 31.823 0.142 0.000 0.991 92 V HN 0.630 nan 8.190 nan 0.000 0.460 93 Y N 4.459 124.800 120.300 0.068 0.000 2.323 93 Y HA 0.629 5.174 4.550 -0.008 0.000 0.331 93 Y C -0.277 175.714 175.900 0.152 0.000 1.092 93 Y CA -0.538 57.703 58.100 0.235 0.000 1.150 93 Y CB 1.071 39.623 38.460 0.153 0.000 1.200 93 Y HN 0.520 nan 8.280 nan 0.000 0.472 94 Y N 0.980 121.574 120.300 0.491 0.000 2.499 94 Y HA 0.513 5.059 4.550 -0.007 0.000 0.347 94 Y C -0.238 175.706 175.900 0.074 0.000 0.987 94 Y CA -1.758 56.458 58.100 0.194 0.000 1.044 94 Y CB 1.542 39.937 38.460 -0.109 0.000 1.245 94 Y HN 0.747 nan 8.280 nan 0.000 0.461 95 c N 1.688 120.126 118.600 -0.270 0.000 2.329 95 c HA 0.898 5.464 4.570 -0.007 0.000 0.329 95 c C -0.387 173.589 174.090 -0.191 0.000 1.275 95 c CA -0.516 55.417 56.329 -0.660 0.000 1.726 95 c CB -0.356 41.471 42.510 -1.138 0.000 2.291 95 c HN 1.008 nan 8.230 nan 0.000 0.514 96 N N 0.781 119.439 118.700 -0.070 0.000 3.020 96 N HA 0.657 5.393 4.740 -0.007 0.000 0.248 96 N C -1.354 173.770 175.510 -0.643 0.000 1.480 96 N CA -0.277 52.505 53.050 -0.445 0.000 0.874 96 N CB 1.852 40.094 38.487 -0.407 0.000 1.433 96 N HN 1.123 nan 8.380 nan 0.000 0.530 97 A N 0.536 122.619 122.820 -1.229 0.000 2.252 97 A HA 0.593 4.909 4.320 -0.007 0.000 0.309 97 A C 0.202 177.604 177.584 -0.304 0.000 1.285 97 A CA 0.010 51.418 52.037 -1.047 0.000 0.900 97 A CB -0.946 17.232 19.000 -1.369 0.000 1.157 97 A HN 0.875 nan 8.150 nan 0.000 0.536 98 N N 0.370 119.011 118.700 -0.099 0.000 2.441 98 N HA 0.491 5.227 4.740 -0.007 0.000 0.251 98 N C 0.939 176.437 175.510 -0.019 0.000 1.242 98 N CA 0.359 53.413 53.050 0.008 0.000 0.898 98 N CB -0.083 38.412 38.487 0.013 0.000 1.100 98 N HN 1.688 nan 8.380 nan 0.000 0.443 99 L N -0.188 121.041 121.223 0.009 0.000 2.368 99 L HA 0.718 5.054 4.340 -0.007 0.000 0.162 99 L C 1.564 178.433 176.870 -0.002 0.000 0.994 99 L CA 1.582 56.419 54.840 -0.004 0.000 1.884 99 L CB -1.446 40.617 42.059 0.007 0.000 2.068 99 L HN 1.670 nan 8.230 nan 0.000 0.543 100 Q N -1.104 118.697 119.800 0.001 0.000 3.891 100 Q HA 0.555 4.891 4.340 -0.007 0.000 0.190 100 Q C 0.144 176.145 176.000 0.002 0.000 0.886 100 Q CA 0.694 56.498 55.803 0.002 0.000 0.747 100 Q CB -0.514 28.224 28.738 0.000 0.000 1.476 100 Q HN 2.126 nan 8.270 nan 0.000 0.452 101 T N -0.959 113.598 114.554 0.004 0.000 3.251 101 T HA 0.584 4.930 4.350 -0.007 0.000 0.259 101 T C 1.317 176.024 174.700 0.012 0.000 0.998 101 T CA 0.809 62.914 62.100 0.007 0.000 0.905 101 T CB -0.149 68.723 68.868 0.006 0.000 1.067 101 T HN 1.788 nan 8.240 nan 0.000 0.569 102 G N -0.968 107.838 108.800 0.011 0.000 3.382 102 G HA2 0.208 4.164 3.960 -0.007 0.000 0.214 102 G HA3 0.208 4.164 3.960 -0.007 0.000 0.214 102 G C 1.220 176.123 174.900 0.006 0.000 1.025 102 G CA 0.641 45.750 45.100 0.014 0.000 0.869 102 G HN 0.736 nan 8.290 nan 0.000 0.458 103 T N 0.219 114.774 114.554 0.003 0.000 3.113 103 T HA 0.720 5.066 4.350 -0.007 0.000 0.256 103 T C 1.401 176.099 174.700 -0.004 0.000 1.131 103 T CA 1.798 63.898 62.100 -0.001 0.000 1.074 103 T CB -0.484 68.383 68.868 -0.001 0.000 0.944 103 T HN 1.613 nan 8.240 nan 0.000 0.516 104 L N 0.375 121.595 121.223 -0.004 0.000 2.399 104 L HA 0.912 5.248 4.340 -0.007 0.000 0.266 104 L C 0.741 177.605 176.870 -0.010 0.000 1.114 104 L CA -0.624 54.212 54.840 -0.006 0.000 0.804 104 L CB -0.023 42.034 42.059 -0.005 0.000 1.146 104 L HN 0.610 nan 8.230 nan 0.000 0.451 105 S N 0.257 115.950 115.700 -0.011 0.000 2.578 105 S HA 0.762 5.228 4.470 -0.007 0.000 0.283 105 S C 0.878 175.469 174.600 -0.014 0.000 1.195 105 S CA -0.163 58.028 58.200 -0.014 0.000 1.050 105 S CB 0.692 63.883 63.200 -0.014 0.000 1.012 105 S HN 1.854 nan 8.310 nan 0.000 0.511 106 G N -0.062 108.727 108.800 -0.018 0.000 2.481 106 G HA2 0.550 4.505 3.960 -0.007 0.000 0.251 106 G HA3 0.550 4.505 3.960 -0.007 0.000 0.251 106 G C 0.676 175.571 174.900 -0.009 0.000 1.492 106 G CA 0.653 45.744 45.100 -0.016 0.000 1.060 106 G HN 1.734 nan 8.290 nan 0.000 0.553 107 A N -4.289 118.528 122.820 -0.005 0.000 2.679 107 A HA 0.642 4.958 4.320 -0.007 0.000 0.168 107 A C 1.334 178.920 177.584 0.004 0.000 1.561 107 A CA 1.511 53.548 52.037 0.000 0.000 1.139 107 A CB -0.186 18.818 19.000 0.005 0.000 1.395 107 A HN 1.681 nan 8.150 nan 0.000 0.483 108 R N -2.051 118.452 120.500 0.005 0.000 5.702 108 R HA 0.841 5.177 4.340 -0.007 0.000 0.069 108 R C 1.546 177.855 176.300 0.015 0.000 0.708 108 R CA 1.858 57.965 56.100 0.012 0.000 1.126 108 R CB -1.579 28.733 30.300 0.021 0.000 1.096 108 R HN 2.110 nan 8.270 nan 0.000 0.396 109 L N -2.469 118.767 121.223 0.022 0.000 0.598 109 L HA 0.343 4.679 4.340 -0.007 0.000 0.356 109 L C 0.890 177.793 176.870 0.055 0.000 1.008 109 L CA 1.111 55.967 54.840 0.026 0.000 1.223 109 L CB -2.281 39.786 42.059 0.013 0.000 0.045 109 L HN 2.673 nan 8.230 nan 0.000 0.093 110 Y N -2.289 118.065 120.300 0.089 0.000 2.638 110 Y HA 0.649 5.195 4.550 -0.007 0.000 0.334 110 Y C -0.245 175.791 175.900 0.226 0.000 1.182 110 Y CA -0.518 57.663 58.100 0.136 0.000 1.102 110 Y CB 0.280 38.797 38.460 0.094 0.000 1.343 110 Y HN 2.023 nan 8.280 nan 0.000 0.463 111 W N 1.935 123.209 121.300 -0.043 0.000 2.260 111 W HA 0.593 5.249 4.660 -0.007 0.000 0.366 111 W C 0.533 177.077 176.519 0.042 0.000 1.315 111 W CA 0.208 57.531 57.345 -0.036 0.000 1.458 111 W CB 1.655 31.073 29.460 -0.069 0.000 1.255 111 W HN 1.248 nan 8.180 nan 0.000 0.671 112 G N 0.018 108.752 108.800 -0.110 0.000 2.990 112 G HA2 0.188 4.144 3.960 -0.007 0.000 0.208 112 G HA3 0.188 4.144 3.960 -0.007 0.000 0.208 112 G C -0.275 174.733 174.900 0.180 0.000 1.334 112 G CA -0.128 44.980 45.100 0.014 0.000 1.024 112 G HN 0.532 nan 8.290 nan 0.000 0.574 113 Q N -1.941 117.916 119.800 0.096 0.000 2.288 113 Q HA 0.389 4.725 4.340 -0.007 0.000 0.256 113 Q C 0.867 176.835 176.000 -0.053 0.000 0.835 113 Q CA 0.823 56.690 55.803 0.106 0.000 0.958 113 Q CB 0.617 29.385 28.738 0.049 0.000 1.125 113 Q HN 1.352 nan 8.270 nan 0.000 0.513 114 G N 0.720 109.294 108.800 -0.378 0.000 2.757 114 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.686 114 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.686 114 G C -0.496 174.215 174.900 -0.315 0.000 1.452 114 G CA 0.071 44.676 45.100 -0.825 0.000 0.922 114 G HN 0.172 nan 8.290 nan 0.000 0.588 115 T N 0.336 114.766 114.554 -0.207 0.000 2.807 115 T HA 0.565 4.911 4.350 -0.007 0.000 0.279 115 T C 0.261 174.976 174.700 0.026 0.000 0.993 115 T CA -0.067 62.002 62.100 -0.051 0.000 0.970 115 T CB 1.451 70.310 68.868 -0.016 0.000 0.950 115 T HN 0.965 nan 8.240 nan 0.000 0.441 116 Q N 3.353 123.174 119.800 0.035 0.000 2.332 116 Q HA 0.521 4.857 4.340 -0.007 0.000 0.263 116 Q C -1.261 174.796 176.000 0.095 0.000 0.979 116 Q CA -0.059 55.788 55.803 0.073 0.000 0.885 116 Q CB 0.695 29.464 28.738 0.052 0.000 1.218 116 Q HN 0.548 nan 8.270 nan 0.000 0.405 117 V N 3.602 123.610 119.914 0.156 0.000 2.789 117 V HA 0.668 4.784 4.120 -0.007 0.000 0.311 117 V C -0.672 175.501 176.094 0.132 0.000 1.073 117 V CA -0.736 61.651 62.300 0.146 0.000 0.921 117 V CB 2.550 34.507 31.823 0.223 0.000 1.009 117 V HN 0.926 nan 8.190 nan 0.000 0.426 118 T N 2.757 117.359 114.554 0.079 0.000 2.912 118 T HA 0.744 5.090 4.350 -0.007 0.000 0.299 118 T C -1.084 173.647 174.700 0.052 0.000 1.052 118 T CA -0.566 61.575 62.100 0.068 0.000 0.996 118 T CB 1.995 70.891 68.868 0.048 0.000 1.070 118 T HN 0.433 nan 8.240 nan 0.000 0.465 119 V N 2.566 122.514 119.914 0.057 0.000 2.668 119 V HA 0.783 4.898 4.120 -0.007 0.000 0.304 119 V C -0.732 175.386 176.094 0.041 0.000 1.071 119 V CA -0.923 61.404 62.300 0.046 0.000 0.894 119 V CB 1.944 33.802 31.823 0.057 0.000 1.008 119 V HN 1.088 nan 8.190 nan 0.000 0.425 120 S N 1.946 117.664 115.700 0.030 0.000 2.677 120 S HA 0.632 5.098 4.470 -0.007 0.000 0.283 120 S C -0.392 174.220 174.600 0.020 0.000 1.159 120 S CA -0.470 57.745 58.200 0.026 0.000 1.001 120 S CB 1.723 64.937 63.200 0.023 0.000 1.032 120 S HN 0.825 nan 8.310 nan 0.000 0.487 121 S N 0.000 115.711 115.700 0.019 0.000 2.498 121 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 121 S CA 0.000 58.209 58.200 0.014 0.000 1.107 121 S CB 0.000 63.208 63.200 0.014 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517