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 3kiu_1_m DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 0.000 177.605 177.584 0.034 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.018 19.000 0.031 0.000 0.831 3 R N 1.228 121.747 120.500 0.032 0.000 2.637 3 R HA 0.187 4.527 4.340 -0.000 0.000 0.331 3 R C 0.500 176.821 176.300 0.036 0.000 1.166 3 R CA 0.395 56.515 56.100 0.034 0.000 0.993 3 R CB -0.428 29.888 30.300 0.027 0.000 1.012 3 R HN 0.628 nan 8.270 nan 0.000 0.461 4 I N 1.050 121.646 120.570 0.044 0.000 3.190 4 I HA -0.007 4.163 4.170 -0.000 0.000 0.163 4 I C 2.115 178.261 176.117 0.047 0.000 1.480 4 I CA 0.119 61.446 61.300 0.046 0.000 0.670 4 I CB -0.432 37.601 38.000 0.056 0.000 1.887 4 I HN 0.442 nan 8.210 nan 0.000 1.011 5 A N 0.477 123.330 122.820 0.056 0.000 1.852 5 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 5 A C 1.460 179.077 177.584 0.055 0.000 1.215 5 A CA 1.980 54.050 52.037 0.057 0.000 0.641 5 A CB -1.615 17.430 19.000 0.075 0.000 0.838 5 A HN 0.767 nan 8.150 nan 0.000 0.450 6 G N -2.316 106.523 108.800 0.065 0.000 2.477 6 G HA2 0.428 4.388 3.960 -0.000 0.000 0.304 6 G HA3 0.428 4.388 3.960 -0.000 0.000 0.304 6 G C 0.143 175.072 174.900 0.048 0.000 1.175 6 G CA 0.087 45.221 45.100 0.056 0.000 0.907 6 G HN 0.511 nan 8.290 nan 0.000 0.509 7 V N 0.449 120.385 119.914 0.037 0.000 3.264 7 V HA 0.025 4.145 4.120 -0.000 0.000 0.343 7 V C 0.427 176.545 176.094 0.040 0.000 1.235 7 V CA 0.636 62.955 62.300 0.033 0.000 1.439 7 V CB -1.664 30.172 31.823 0.022 0.000 1.119 7 V HN 0.583 nan 8.190 nan 0.000 0.423 8 E N 1.047 121.280 120.200 0.055 0.000 1.963 8 E HA 0.386 4.736 4.350 -0.000 0.000 0.274 8 E C -0.358 176.288 176.600 0.076 0.000 1.061 8 E CA -0.231 56.213 56.400 0.073 0.000 0.847 8 E CB 0.688 30.447 29.700 0.098 0.000 1.083 8 E HN 0.431 nan 8.360 nan 0.000 0.402 9 I N 5.202 125.813 120.570 0.068 0.000 2.373 9 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 9 I C -1.975 174.188 176.117 0.077 0.000 1.124 9 I CA -1.908 59.429 61.300 0.061 0.000 1.273 9 I CB -0.398 37.628 38.000 0.044 0.000 1.578 9 I HN 0.248 nan 8.210 nan 0.000 0.572 10 P HA 0.395 nan 4.420 nan 0.000 0.275 10 P C -0.302 177.038 177.300 0.066 0.000 1.228 10 P CA -0.329 62.848 63.100 0.127 0.000 0.786 10 P CB 1.545 33.353 31.700 0.180 0.000 0.927 11 R N 0.598 121.138 120.500 0.065 0.000 3.003 11 R HA 0.337 4.677 4.340 -0.000 0.000 0.251 11 R C 0.424 176.745 176.300 0.035 0.000 1.265 11 R CA -0.940 55.184 56.100 0.039 0.000 1.026 11 R CB 0.309 30.630 30.300 0.035 0.000 1.307 11 R HN 0.335 nan 8.270 nan 0.000 0.475 12 N N 0.498 119.213 118.700 0.025 0.000 2.627 12 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 12 N C -0.976 174.545 175.510 0.018 0.000 1.173 12 N CA 1.511 54.574 53.050 0.022 0.000 0.741 12 N CB -0.788 37.715 38.487 0.027 0.000 1.128 12 N HN 0.402 nan 8.380 nan 0.000 0.562 13 K N 0.195 120.599 120.400 0.008 0.000 2.502 13 K HA 0.338 4.658 4.320 -0.000 0.000 0.257 13 K C -0.114 176.468 176.600 -0.029 0.000 0.938 13 K CA -0.779 55.503 56.287 -0.008 0.000 0.819 13 K CB 2.399 34.892 32.500 -0.011 0.000 1.333 13 K HN -0.005 nan 8.250 nan 0.000 0.434 14 R N 0.697 121.179 120.500 -0.031 0.000 2.678 14 R HA -0.070 4.270 4.340 -0.000 0.000 0.264 14 R C 1.380 177.649 176.300 -0.053 0.000 0.995 14 R CA 0.168 56.249 56.100 -0.032 0.000 1.098 14 R CB -0.115 30.169 30.300 -0.027 0.000 0.949 14 R HN 0.516 nan 8.270 nan 0.000 0.422 15 V N -0.774 119.119 119.914 -0.035 0.000 2.719 15 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 15 V C 1.626 177.696 176.094 -0.040 0.000 1.065 15 V CA 1.720 63.998 62.300 -0.035 0.000 1.086 15 V CB -0.654 31.165 31.823 -0.008 0.000 0.700 15 V HN 0.800 nan 8.190 nan 0.000 0.467 16 D N 1.334 121.716 120.400 -0.030 0.000 2.265 16 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 16 D C 1.735 178.003 176.300 -0.053 0.000 0.977 16 D CA 1.762 55.749 54.000 -0.022 0.000 0.871 16 D CB -0.445 40.348 40.800 -0.012 0.000 0.925 16 D HN 0.479 nan 8.370 nan 0.000 0.485 17 V N -0.072 119.781 119.914 -0.101 0.000 3.455 17 V HA 0.273 4.393 4.120 -0.000 0.000 0.250 17 V C 2.490 178.367 176.094 -0.361 0.000 1.230 17 V CA 0.545 62.739 62.300 -0.176 0.000 1.105 17 V CB 0.079 31.810 31.823 -0.153 0.000 0.850 17 V HN 0.302 nan 8.190 nan 0.000 0.461 18 A N 0.531 123.160 122.820 -0.318 0.000 1.933 18 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 18 A C 2.051 179.480 177.584 -0.259 0.000 1.175 18 A CA 1.406 53.208 52.037 -0.390 0.000 0.628 18 A CB -0.446 18.450 19.000 -0.173 0.000 0.814 18 A HN 0.363 nan 8.150 nan 0.000 0.444 19 L N 0.180 121.328 121.223 -0.126 0.000 2.353 19 L HA -0.123 4.217 4.340 -0.000 0.000 0.220 19 L C 2.461 179.321 176.870 -0.016 0.000 1.133 19 L CA 2.066 56.888 54.840 -0.029 0.000 0.798 19 L CB -1.961 40.108 42.059 0.017 0.000 0.922 19 L HN 0.397 nan 8.230 nan 0.000 0.445 20 T N -1.282 113.222 114.554 -0.084 0.000 2.708 20 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 20 T C 1.612 176.410 174.700 0.164 0.000 1.037 20 T CA 0.959 63.060 62.100 0.002 0.000 1.146 20 T CB -0.424 68.431 68.868 -0.023 0.000 0.865 20 T HN 0.342 nan 8.240 nan 0.000 0.435 21 Y N 0.588 120.909 120.300 0.034 0.000 2.822 21 Y HA 0.045 4.595 4.550 -0.000 0.000 0.318 21 Y C 0.167 176.102 175.900 0.057 0.000 1.184 21 Y CA -0.811 57.313 58.100 0.041 0.000 1.371 21 Y CB -0.678 37.801 38.460 0.032 0.000 1.002 21 Y HN 0.181 nan 8.280 nan 0.000 0.529 22 I N -1.496 119.197 120.570 0.205 0.000 2.525 22 I HA 0.107 4.277 4.170 -0.000 0.000 0.301 22 I C -0.232 175.999 176.117 0.191 0.000 0.992 22 I CA -1.262 60.140 61.300 0.169 0.000 1.162 22 I CB 0.750 38.825 38.000 0.125 0.000 1.332 22 I HN -0.070 nan 8.210 nan 0.000 0.458 23 Y N 4.055 124.374 120.300 0.032 0.000 2.436 23 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 23 Y C 1.190 177.078 175.900 -0.020 0.000 1.049 23 Y CA 0.443 58.547 58.100 0.006 0.000 1.294 23 Y CB 0.581 39.045 38.460 0.008 0.000 1.179 23 Y HN 0.812 nan 8.280 nan 0.000 0.520 24 G N 5.954 114.539 108.800 -0.359 0.000 2.203 24 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 24 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 24 G C -0.702 173.984 174.900 -0.356 0.000 1.058 24 G CA -0.022 44.840 45.100 -0.397 0.000 0.781 24 G HN 0.642 nan 8.290 nan 0.000 0.496 25 I N 0.319 120.748 120.570 -0.234 0.000 2.563 25 I HA 0.517 4.686 4.170 -0.000 0.000 0.285 25 I C 0.761 176.801 176.117 -0.129 0.000 1.123 25 I CA -0.346 60.838 61.300 -0.193 0.000 1.059 25 I CB 1.575 39.551 38.000 -0.041 0.000 1.229 25 I HN 0.231 nan 8.210 nan 0.000 0.442 26 G N 3.223 111.924 108.800 -0.166 0.000 2.671 26 G HA2 0.283 4.243 3.960 -0.000 0.000 0.275 26 G HA3 0.283 4.243 3.960 -0.000 0.000 0.275 26 G C 0.485 175.348 174.900 -0.061 0.000 1.368 26 G CA -0.324 44.717 45.100 -0.100 0.000 1.044 26 G HN 0.535 nan 8.290 nan 0.000 0.543 27 K N -0.815 119.561 120.400 -0.040 0.000 2.360 27 K HA 0.085 4.405 4.320 -0.000 0.000 0.201 27 K C 2.094 178.685 176.600 -0.015 0.000 1.046 27 K CA 1.700 57.974 56.287 -0.021 0.000 0.945 27 K CB -0.284 32.208 32.500 -0.013 0.000 0.750 27 K HN 0.399 nan 8.250 nan 0.000 0.464 28 A N 0.556 123.355 122.820 -0.035 0.000 1.878 28 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 28 A C 1.777 179.371 177.584 0.017 0.000 1.310 28 A CA 0.696 52.722 52.037 -0.018 0.000 0.612 28 A CB -0.404 18.567 19.000 -0.049 0.000 0.989 28 A HN 0.254 nan 8.150 nan 0.000 0.472 29 R N 0.218 120.683 120.500 -0.058 0.000 2.316 29 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 29 R C 1.978 178.396 176.300 0.196 0.000 1.137 29 R CA 0.778 56.911 56.100 0.054 0.000 1.012 29 R CB -0.490 29.535 30.300 -0.459 0.000 0.859 29 R HN 0.543 nan 8.270 nan 0.000 0.474 30 A N 1.900 124.770 122.820 0.083 0.000 1.838 30 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 30 A C 1.223 178.864 177.584 0.096 0.000 1.273 30 A CA 0.623 52.709 52.037 0.081 0.000 0.602 30 A CB -0.151 18.862 19.000 0.021 0.000 0.934 30 A HN 0.128 nan 8.150 nan 0.000 0.461 31 K N 0.364 120.802 120.400 0.063 0.000 3.319 31 K HA 0.008 4.328 4.320 -0.000 0.000 0.296 31 K C 0.648 177.301 176.600 0.088 0.000 0.916 31 K CA 0.436 56.759 56.287 0.059 0.000 1.103 31 K CB 0.076 32.596 32.500 0.035 0.000 1.142 31 K HN 0.558 nan 8.250 nan 0.000 0.416 32 E N -0.222 120.064 120.200 0.142 0.000 2.879 32 E HA 0.080 4.430 4.350 -0.000 0.000 0.206 32 E C 1.162 177.913 176.600 0.251 0.000 0.969 32 E CA 0.296 56.812 56.400 0.193 0.000 1.496 32 E CB 0.050 29.908 29.700 0.263 0.000 1.454 32 E HN 0.198 nan 8.360 nan 0.000 0.750 33 A N 1.692 124.710 122.820 0.330 0.000 2.235 33 A HA 0.132 4.452 4.320 -0.000 0.000 0.208 33 A C 2.081 179.793 177.584 0.214 0.000 1.172 33 A CA 0.304 52.604 52.037 0.438 0.000 0.786 33 A CB -0.328 18.913 19.000 0.402 0.000 0.804 33 A HN 0.226 nan 8.150 nan 0.000 0.479 34 L N -0.405 120.895 121.223 0.129 0.000 2.034 34 L HA -0.150 4.190 4.340 -0.000 0.000 0.203 34 L C 2.782 179.663 176.870 0.018 0.000 1.074 34 L CA 1.657 56.535 54.840 0.063 0.000 0.748 34 L CB -0.593 41.495 42.059 0.050 0.000 0.905 34 L HN 0.671 nan 8.230 nan 0.000 0.439 35 E N -0.224 119.985 120.200 0.015 0.000 2.153 35 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 35 E C 1.551 178.107 176.600 -0.073 0.000 0.988 35 E CA 0.783 57.173 56.400 -0.018 0.000 0.811 35 E CB -0.174 29.525 29.700 -0.002 0.000 0.746 35 E HN 0.214 nan 8.360 nan 0.000 0.466 36 K N 0.834 121.163 120.400 -0.118 0.000 2.555 36 K HA -0.008 4.312 4.320 -0.000 0.000 0.193 36 K C 1.230 177.599 176.600 -0.385 0.000 1.032 36 K CA 1.315 57.406 56.287 -0.328 0.000 1.004 36 K CB 0.301 32.432 32.500 -0.616 0.000 0.804 36 K HN 0.460 nan 8.250 nan 0.000 0.496 37 T N -4.368 110.069 114.554 -0.195 0.000 3.403 37 T HA 0.223 4.573 4.350 -0.000 0.000 0.308 37 T C 0.679 175.338 174.700 -0.067 0.000 0.952 37 T CA 0.029 62.049 62.100 -0.132 0.000 0.970 37 T CB 0.257 69.088 68.868 -0.062 0.000 1.189 37 T HN 0.157 nan 8.240 nan 0.000 0.528 38 G N 2.060 110.821 108.800 -0.064 0.000 2.290 38 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.270 38 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.270 38 G C -0.217 174.670 174.900 -0.020 0.000 0.891 38 G CA 0.259 45.336 45.100 -0.038 0.000 1.321 38 G HN 0.792 nan 8.290 nan 0.000 0.425 39 I N 0.733 121.297 120.570 -0.010 0.000 2.500 39 I HA 0.137 4.307 4.170 -0.000 0.000 0.286 39 I C 0.187 176.306 176.117 0.003 0.000 1.063 39 I CA -1.173 60.127 61.300 -0.000 0.000 1.062 39 I CB 1.674 39.679 38.000 0.009 0.000 1.223 39 I HN 0.304 nan 8.210 nan 0.000 0.435 40 N N 8.137 126.838 118.700 0.001 0.000 2.356 40 N HA 0.034 4.774 4.740 -0.000 0.000 0.252 40 N C -1.927 173.585 175.510 0.003 0.000 1.241 40 N CA -0.547 52.504 53.050 0.001 0.000 0.861 40 N CB 0.990 39.477 38.487 -0.000 0.000 1.075 40 N HN 0.249 nan 8.380 nan 0.000 0.461 41 P HA -0.044 nan 4.420 nan 0.000 0.213 41 P C 0.783 178.081 177.300 -0.003 0.000 1.170 41 P CA 1.785 64.887 63.100 0.002 0.000 0.889 41 P CB -0.117 31.585 31.700 0.003 0.000 0.782 42 A N -0.301 122.518 122.820 -0.002 0.000 1.903 42 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 42 A C 1.160 178.742 177.584 -0.003 0.000 1.191 42 A CA 2.212 54.248 52.037 -0.003 0.000 0.638 42 A CB -2.361 16.638 19.000 -0.001 0.000 0.823 42 A HN 0.390 nan 8.150 nan 0.000 0.451 43 T N 0.116 114.669 114.554 -0.001 0.000 2.923 43 T HA 0.222 4.572 4.350 -0.000 0.000 0.304 43 T C 0.228 174.927 174.700 -0.002 0.000 1.044 43 T CA -0.468 61.632 62.100 -0.001 0.000 1.141 43 T CB 0.179 69.048 68.868 0.001 0.000 1.023 43 T HN 0.346 nan 8.240 nan 0.000 0.533 44 R N 2.631 123.131 120.500 -0.001 0.000 2.594 44 R HA 0.191 4.531 4.340 -0.000 0.000 0.272 44 R C 1.588 177.889 176.300 0.001 0.000 1.074 44 R CA -0.629 55.470 56.100 -0.001 0.000 1.105 44 R CB 0.270 30.571 30.300 0.003 0.000 1.008 44 R HN 0.593 nan 8.270 nan 0.000 0.472 45 V N 2.847 122.760 119.914 -0.001 0.000 2.469 45 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 45 V C 2.548 178.647 176.094 0.009 0.000 1.064 45 V CA 1.839 64.141 62.300 0.003 0.000 1.066 45 V CB -0.568 31.256 31.823 0.003 0.000 0.667 45 V HN 0.748 nan 8.190 nan 0.000 0.461 46 K N 1.061 121.466 120.400 0.009 0.000 2.030 46 K HA -0.236 4.084 4.320 -0.000 0.000 0.222 46 K C 0.356 176.962 176.600 0.010 0.000 1.056 46 K CA 2.294 58.588 56.287 0.011 0.000 0.957 46 K CB -0.269 32.237 32.500 0.010 0.000 0.727 46 K HN 0.770 nan 8.250 nan 0.000 0.452 47 D N 0.735 121.140 120.400 0.007 0.000 2.414 47 D HA 0.384 5.024 4.640 -0.000 0.000 0.232 47 D C -0.441 175.863 176.300 0.006 0.000 1.070 47 D CA -0.582 53.422 54.000 0.007 0.000 0.839 47 D CB 1.095 41.898 40.800 0.005 0.000 1.079 47 D HN 0.315 nan 8.370 nan 0.000 0.521 48 L N -1.475 119.752 121.223 0.007 0.000 2.518 48 L HA 0.714 5.054 4.340 -0.000 0.000 0.257 48 L C -0.848 176.025 176.870 0.006 0.000 0.980 48 L CA -1.007 53.837 54.840 0.006 0.000 0.837 48 L CB 2.070 44.134 42.059 0.008 0.000 1.410 48 L HN 0.107 nan 8.230 nan 0.000 0.410 49 T N 0.867 115.424 114.554 0.005 0.000 2.926 49 T HA 0.073 4.423 4.350 -0.000 0.000 0.307 49 T C 1.030 175.733 174.700 0.005 0.000 1.059 49 T CA -0.284 61.819 62.100 0.004 0.000 1.122 49 T CB 0.903 69.772 68.868 0.001 0.000 0.972 49 T HN 0.678 nan 8.240 nan 0.000 0.545 50 E N 1.498 121.701 120.200 0.005 0.000 2.160 50 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 50 E C 2.305 178.909 176.600 0.006 0.000 0.991 50 E CA 1.276 57.680 56.400 0.006 0.000 0.810 50 E CB -0.542 29.161 29.700 0.005 0.000 0.742 50 E HN 0.745 nan 8.360 nan 0.000 0.466 51 A N 1.552 124.374 122.820 0.003 0.000 1.835 51 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 51 A C 2.009 179.595 177.584 0.004 0.000 1.199 51 A CA 1.576 53.614 52.037 0.001 0.000 0.615 51 A CB -0.654 18.345 19.000 -0.002 0.000 0.838 51 A HN 0.226 nan 8.150 nan 0.000 0.444 52 E N -0.306 119.896 120.200 0.004 0.000 2.333 52 E HA -0.112 4.238 4.350 -0.000 0.000 0.200 52 E C 1.747 178.356 176.600 0.015 0.000 1.010 52 E CA 0.960 57.364 56.400 0.007 0.000 0.841 52 E CB -0.314 29.390 29.700 0.006 0.000 0.757 52 E HN 0.467 nan 8.360 nan 0.000 0.508 53 V N 0.226 120.148 119.914 0.014 0.000 2.278 53 V HA -0.195 3.925 4.120 -0.000 0.000 0.231 53 V C 2.211 178.317 176.094 0.021 0.000 1.048 53 V CA 1.145 63.457 62.300 0.019 0.000 1.015 53 V CB -0.569 31.263 31.823 0.016 0.000 0.652 53 V HN 0.080 nan 8.190 nan 0.000 0.466 54 V N 0.708 120.632 119.914 0.017 0.000 2.439 54 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 54 V C 2.534 178.640 176.094 0.020 0.000 1.074 54 V CA 2.539 64.850 62.300 0.017 0.000 1.076 54 V CB -1.040 30.790 31.823 0.012 0.000 0.664 54 V HN 0.508 nan 8.190 nan 0.000 0.461 55 R N -0.324 120.187 120.500 0.018 0.000 2.057 55 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 55 R C 2.430 178.755 176.300 0.042 0.000 1.136 55 R CA 1.430 57.542 56.100 0.020 0.000 0.952 55 R CB -0.377 29.927 30.300 0.006 0.000 0.848 55 R HN 0.423 nan 8.270 nan 0.000 0.430 56 L N 1.752 123.002 121.223 0.045 0.000 2.013 56 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 56 L C 2.384 179.299 176.870 0.075 0.000 1.073 56 L CA 2.008 56.890 54.840 0.070 0.000 0.753 56 L CB -1.035 41.057 42.059 0.055 0.000 0.890 56 L HN 0.310 nan 8.230 nan 0.000 0.432 57 R N -0.438 120.092 120.500 0.051 0.000 2.097 57 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 57 R C 2.059 178.379 176.300 0.033 0.000 1.135 57 R CA 1.827 57.951 56.100 0.040 0.000 0.934 57 R CB -0.118 30.200 30.300 0.031 0.000 0.846 57 R HN 0.421 nan 8.270 nan 0.000 0.431 58 E N 0.136 120.358 120.200 0.037 0.000 2.081 58 E HA -0.312 4.038 4.350 -0.000 0.000 0.235 58 E C 1.707 178.335 176.600 0.046 0.000 1.043 58 E CA 1.887 58.308 56.400 0.036 0.000 0.924 58 E CB -1.274 28.449 29.700 0.039 0.000 0.821 58 E HN 0.392 nan 8.360 nan 0.000 0.517 59 Y N 1.809 122.057 120.300 -0.087 0.000 1.967 59 Y HA -0.326 4.224 4.550 -0.000 0.000 0.260 59 Y C 2.483 178.251 175.900 -0.221 0.000 1.181 59 Y CA 1.914 59.924 58.100 -0.150 0.000 1.097 59 Y CB -0.978 37.400 38.460 -0.136 0.000 0.934 59 Y HN -0.081 nan 8.280 nan 0.000 0.492 60 V N 0.511 120.260 119.914 -0.275 0.000 2.215 60 V HA -0.373 3.747 4.120 -0.000 0.000 0.246 60 V C 2.330 178.290 176.094 -0.223 0.000 1.047 60 V CA 2.383 64.477 62.300 -0.345 0.000 0.999 60 V CB -1.176 30.636 31.823 -0.018 0.000 0.635 60 V HN 0.510 nan 8.190 nan 0.000 0.450 61 E N 0.444 120.606 120.200 -0.064 0.000 2.108 61 E HA -0.328 4.022 4.350 -0.000 0.000 0.203 61 E C 1.915 178.479 176.600 -0.059 0.000 1.022 61 E CA 2.290 58.677 56.400 -0.021 0.000 0.823 61 E CB -0.175 29.529 29.700 0.006 0.000 0.744 61 E HN 0.679 nan 8.360 nan 0.000 0.456 62 N N -0.359 118.286 118.700 -0.092 0.000 2.270 62 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 62 N C 0.903 176.312 175.510 -0.168 0.000 1.016 62 N CA 1.221 54.217 53.050 -0.090 0.000 0.870 62 N CB -0.218 38.239 38.487 -0.049 0.000 0.979 62 N HN 0.103 nan 8.380 nan 0.000 0.431 63 T N 0.666 115.003 114.554 -0.363 0.000 5.193 63 T HA 0.025 4.375 4.350 -0.000 0.000 0.380 63 T C 0.742 175.228 174.700 -0.357 0.000 1.047 63 T CA 0.070 61.821 62.100 -0.581 0.000 0.901 63 T CB -0.446 67.587 68.868 -1.392 0.000 1.613 63 T HN 0.312 nan 8.240 nan 0.000 0.435 64 W N 2.166 123.374 121.300 -0.152 0.000 1.545 64 W HA 0.366 5.026 4.660 0.000 0.000 0.317 64 W C -0.054 176.418 176.519 -0.079 0.000 1.429 64 W CA -0.724 56.559 57.345 -0.102 0.000 1.706 64 W CB -0.539 28.855 29.460 -0.110 0.000 1.496 64 W HN 0.643 nan 8.180 nan 0.000 0.793 65 K N -0.732 119.847 120.400 0.299 0.000 2.636 65 K HA 0.681 5.001 4.320 -0.000 0.000 0.268 65 K C -1.545 175.099 176.600 0.074 0.000 0.958 65 K CA -0.943 55.441 56.287 0.163 0.000 0.875 65 K CB 0.957 33.520 32.500 0.105 0.000 1.382 65 K HN 0.841 nan 8.250 nan 0.000 0.405 66 L N 1.538 122.795 121.223 0.056 0.000 5.509 66 L HA 0.039 4.379 4.340 -0.000 0.000 0.238 66 L C -1.172 175.797 176.870 0.165 0.000 1.157 66 L CA -0.489 54.417 54.840 0.110 0.000 0.823 66 L CB 1.515 43.650 42.059 0.126 0.000 1.529 66 L HN 1.067 nan 8.230 nan 0.000 0.295 67 E N 2.652 122.989 120.200 0.230 0.000 3.661 67 E HA 0.129 4.479 4.350 -0.000 0.000 0.262 67 E C 0.980 177.678 176.600 0.165 0.000 0.817 67 E CA 2.209 58.774 56.400 0.276 0.000 0.977 67 E CB -0.250 29.559 29.700 0.181 0.000 0.854 67 E HN 0.839 nan 8.360 nan 0.000 0.566 68 G N 3.445 112.344 108.800 0.164 0.000 2.612 68 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.200 68 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.200 68 G C -0.268 174.691 174.900 0.098 0.000 1.053 68 G CA 0.595 45.745 45.100 0.084 0.000 0.707 68 G HN 1.213 nan 8.290 nan 0.000 0.497 69 E N -0.397 119.876 120.200 0.121 0.000 3.448 69 E HA 0.360 4.710 4.350 -0.000 0.000 0.323 69 E C 0.391 177.036 176.600 0.075 0.000 1.133 69 E CA 0.384 56.840 56.400 0.095 0.000 0.622 69 E CB -0.885 28.853 29.700 0.063 0.000 1.163 69 E HN 1.596 nan 8.360 nan 0.000 0.510 70 L N 1.155 122.418 121.223 0.067 0.000 4.976 70 L HA -0.494 3.846 4.340 -0.000 0.000 0.053 70 L C 1.829 178.768 176.870 0.114 0.000 2.719 70 L CA 2.350 57.229 54.840 0.066 0.000 1.742 70 L CB -0.582 41.512 42.059 0.059 0.000 2.700 70 L HN 0.978 nan 8.230 nan 0.000 0.837 71 R N -1.107 119.532 120.500 0.231 0.000 3.006 71 R HA -0.386 3.954 4.340 -0.000 0.000 0.613 71 R C 1.582 177.947 176.300 0.108 0.000 0.555 71 R CA 3.148 59.380 56.100 0.220 0.000 1.165 71 R CB -1.579 28.808 30.300 0.145 0.000 0.609 71 R HN 0.889 nan 8.270 nan 0.000 0.427 72 A N -0.678 122.183 122.820 0.068 0.000 1.698 72 A HA -0.470 3.850 4.320 -0.000 0.000 0.315 72 A C 1.943 179.551 177.584 0.040 0.000 3.574 72 A CA 3.194 55.256 52.037 0.041 0.000 0.952 72 A CB -1.690 17.331 19.000 0.034 0.000 0.759 72 A HN 0.764 nan 8.150 nan 0.000 0.516 73 E N -1.242 118.983 120.200 0.043 0.000 2.020 73 E HA -0.259 4.091 4.350 -0.000 0.000 0.229 73 E C 1.811 178.432 176.600 0.035 0.000 1.022 73 E CA 2.669 59.090 56.400 0.034 0.000 0.903 73 E CB -0.434 29.285 29.700 0.032 0.000 0.812 73 E HN 0.506 nan 8.360 nan 0.000 0.529 74 V N 1.066 121.006 119.914 0.043 0.000 2.319 74 V HA -0.417 3.703 4.120 -0.000 0.000 0.264 74 V C 2.233 178.351 176.094 0.040 0.000 1.107 74 V CA 2.436 64.764 62.300 0.046 0.000 1.101 74 V CB -1.443 30.420 31.823 0.067 0.000 0.704 74 V HN 0.579 nan 8.190 nan 0.000 0.454 75 A N 0.168 123.009 122.820 0.035 0.000 1.821 75 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 75 A C 2.436 180.021 177.584 0.002 0.000 1.214 75 A CA 2.126 54.171 52.037 0.012 0.000 0.608 75 A CB -1.192 17.814 19.000 0.010 0.000 0.862 75 A HN 0.772 nan 8.150 nan 0.000 0.448 76 A N -0.207 122.617 122.820 0.007 0.000 2.131 76 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 76 A C 1.976 179.566 177.584 0.009 0.000 1.158 76 A CA 1.859 53.898 52.037 0.004 0.000 0.665 76 A CB -0.826 18.179 19.000 0.009 0.000 0.795 76 A HN 0.603 nan 8.150 nan 0.000 0.460 77 N N 0.611 119.321 118.700 0.016 0.000 2.028 77 N HA -0.142 4.598 4.740 -0.000 0.000 0.194 77 N C 1.670 177.195 175.510 0.025 0.000 1.050 77 N CA 2.018 55.082 53.050 0.023 0.000 0.848 77 N CB -0.337 38.168 38.487 0.031 0.000 1.038 77 N HN 0.552 nan 8.380 nan 0.000 0.423 78 I N 1.205 121.789 120.570 0.023 0.000 2.163 78 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 78 I C 2.400 178.513 176.117 -0.008 0.000 1.085 78 I CA 0.974 62.284 61.300 0.018 0.000 1.347 78 I CB -0.406 37.569 38.000 -0.042 0.000 1.044 78 I HN 0.153 nan 8.210 nan 0.000 0.408 79 K N 1.662 122.047 120.400 -0.024 0.000 2.442 79 K HA -0.227 4.093 4.320 -0.000 0.000 0.200 79 K C 2.081 178.678 176.600 -0.006 0.000 1.045 79 K CA 1.275 57.548 56.287 -0.024 0.000 0.937 79 K CB -0.227 32.259 32.500 -0.022 0.000 0.757 79 K HN 0.335 nan 8.250 nan 0.000 0.474 80 R N 0.406 120.910 120.500 0.006 0.000 2.075 80 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 80 R C 2.293 178.604 176.300 0.018 0.000 1.114 80 R CA 0.717 56.825 56.100 0.013 0.000 0.972 80 R CB -0.212 30.098 30.300 0.018 0.000 0.869 80 R HN 0.140 nan 8.270 nan 0.000 0.437 81 L N 1.550 122.790 121.223 0.028 0.000 2.349 81 L HA -0.143 4.197 4.340 -0.000 0.000 0.220 81 L C 2.613 179.499 176.870 0.027 0.000 1.130 81 L CA 0.642 55.505 54.840 0.039 0.000 0.791 81 L CB -0.540 41.560 42.059 0.069 0.000 0.918 81 L HN 0.376 nan 8.230 nan 0.000 0.444 82 M N 0.873 120.480 119.600 0.011 0.000 2.630 82 M HA -0.082 4.398 4.480 -0.000 0.000 0.254 82 M C 1.355 177.658 176.300 0.005 0.000 1.092 82 M CA 1.204 56.505 55.300 0.001 0.000 1.087 82 M CB -0.838 31.755 32.600 -0.013 0.000 1.453 82 M HN 0.344 nan 8.290 nan 0.000 0.509 83 D N 2.554 122.959 120.400 0.010 0.000 2.689 83 D HA -0.301 4.339 4.640 -0.000 0.000 0.420 83 D C 1.342 177.647 176.300 0.009 0.000 1.128 83 D CA 2.354 56.360 54.000 0.010 0.000 1.294 83 D CB -0.750 40.059 40.800 0.015 0.000 1.419 83 D HN 0.492 nan 8.370 nan 0.000 0.505 84 I N -0.302 120.275 120.570 0.012 0.000 4.390 84 I HA 0.524 4.694 4.170 -0.000 0.000 0.334 84 I C 1.169 177.295 176.117 0.015 0.000 1.379 84 I CA 0.605 61.912 61.300 0.011 0.000 1.197 84 I CB 0.360 38.367 38.000 0.011 0.000 1.396 84 I HN 0.671 nan 8.210 nan 0.000 0.511 85 G N 1.391 110.203 108.800 0.019 0.000 2.369 85 G HA2 0.348 4.308 3.960 -0.000 0.000 0.295 85 G HA3 0.348 4.308 3.960 -0.000 0.000 0.295 85 G C -0.913 174.009 174.900 0.037 0.000 1.298 85 G CA -0.166 44.949 45.100 0.025 0.000 0.940 85 G HN 0.643 nan 8.290 nan 0.000 0.536 86 C N -3.309 116.022 119.300 0.052 0.000 2.084 86 C HA 0.176 4.636 4.460 -0.000 0.000 0.287 86 C C 0.557 175.610 174.990 0.106 0.000 1.011 86 C CA -0.242 58.825 59.018 0.081 0.000 0.924 86 C CB -0.850 26.931 27.740 0.069 0.000 1.467 86 C HN 2.212 nan 8.230 nan 0.000 0.634 87 Y N 1.962 122.270 120.300 0.013 0.000 2.446 87 Y HA -0.042 4.508 4.550 -0.000 0.000 0.287 87 Y C 2.394 178.302 175.900 0.013 0.000 1.159 87 Y CA 2.448 60.554 58.100 0.010 0.000 1.297 87 Y CB -0.036 38.426 38.460 0.002 0.000 0.974 87 Y HN 0.769 nan 8.280 nan 0.000 0.557 88 R N -1.066 119.500 120.500 0.109 0.000 2.062 88 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 88 R C 2.623 178.951 176.300 0.047 0.000 1.125 88 R CA 0.914 57.050 56.100 0.060 0.000 0.966 88 R CB -0.883 29.466 30.300 0.082 0.000 0.861 88 R HN 0.428 nan 8.270 nan 0.000 0.433 89 G N 2.344 111.174 108.800 0.051 0.000 2.552 89 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 89 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 89 G C 0.843 175.754 174.900 0.017 0.000 1.240 89 G CA 0.351 45.479 45.100 0.047 0.000 0.796 89 G HN 0.008 nan 8.290 nan 0.000 0.568 90 L N -0.680 120.520 121.223 -0.039 0.000 2.453 90 L HA -0.044 4.296 4.340 -0.000 0.000 0.283 90 L C 1.916 178.709 176.870 -0.128 0.000 1.284 90 L CA 0.658 55.446 54.840 -0.086 0.000 0.822 90 L CB -0.007 41.978 42.059 -0.124 0.000 1.081 90 L HN 0.499 nan 8.230 nan 0.000 0.562 91 R N -0.751 119.670 120.500 -0.131 0.000 2.351 91 R HA -0.369 3.971 4.340 -0.000 0.000 0.152 91 R C 1.658 177.952 176.300 -0.010 0.000 0.888 91 R CA 2.428 58.454 56.100 -0.124 0.000 1.886 91 R CB -1.592 28.548 30.300 -0.268 0.000 0.907 91 R HN 0.837 nan 8.270 nan 0.000 0.665 92 H N 0.511 119.516 119.070 -0.108 0.000 2.357 92 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 92 H C 2.309 177.608 175.328 -0.049 0.000 1.082 92 H CA 1.671 57.680 56.048 -0.065 0.000 1.342 92 H CB 0.207 29.937 29.762 -0.052 0.000 1.389 92 H HN 0.106 nan 8.280 nan 0.000 0.511 93 R N 0.414 120.937 120.500 0.037 0.000 2.081 93 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 93 R C 2.253 178.542 176.300 -0.018 0.000 1.131 93 R CA 1.258 57.340 56.100 -0.030 0.000 0.960 93 R CB -0.085 30.198 30.300 -0.029 0.000 0.856 93 R HN 0.208 nan 8.270 nan 0.000 0.436 94 R N -1.083 119.413 120.500 -0.007 0.000 2.307 94 R HA 0.174 4.514 4.340 -0.000 0.000 0.199 94 R C 0.366 176.667 176.300 0.002 0.000 1.000 94 R CA 0.784 56.879 56.100 -0.009 0.000 1.023 94 R CB 0.401 30.690 30.300 -0.018 0.000 0.908 94 R HN 0.378 nan 8.270 nan 0.000 0.473 95 G N 0.645 109.460 108.800 0.026 0.000 2.325 95 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 95 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 95 G C -0.394 174.524 174.900 0.030 0.000 1.108 95 G CA -0.471 44.656 45.100 0.044 0.000 0.881 95 G HN 0.114 nan 8.290 nan 0.000 0.494 96 L N -0.091 121.144 121.223 0.020 0.000 2.319 96 L HA 0.586 4.926 4.340 -0.000 0.000 0.267 96 L C -1.828 175.011 176.870 -0.051 0.000 1.011 96 L CA -2.736 52.091 54.840 -0.021 0.000 0.818 96 L CB 2.182 44.210 42.059 -0.052 0.000 1.316 96 L HN -0.053 nan 8.230 nan 0.000 0.432 97 P HA -0.011 nan 4.420 nan 0.000 0.263 97 P C 0.999 178.241 177.300 -0.097 0.000 1.345 97 P CA -0.002 63.058 63.100 -0.067 0.000 1.119 97 P CB 0.323 32.007 31.700 -0.027 0.000 1.363 98 V N 3.931 123.730 119.914 -0.191 0.000 2.636 98 V HA -0.252 3.868 4.120 -0.000 0.000 0.258 98 V C 2.146 178.227 176.094 -0.022 0.000 1.092 98 V CA 1.729 63.915 62.300 -0.189 0.000 1.110 98 V CB -1.363 30.256 31.823 -0.339 0.000 0.685 98 V HN 0.494 nan 8.190 nan 0.000 0.481 99 R N 0.761 121.252 120.500 -0.015 0.000 2.325 99 R HA 0.265 4.605 4.340 -0.000 0.000 0.214 99 R C 1.256 177.612 176.300 0.094 0.000 0.961 99 R CA 0.438 56.563 56.100 0.041 0.000 1.086 99 R CB -0.344 29.957 30.300 0.002 0.000 1.037 99 R HN 0.555 nan 8.270 nan 0.000 0.493 100 G N 2.354 111.242 108.800 0.147 0.000 2.381 100 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.206 100 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.206 100 G C -0.354 174.602 174.900 0.093 0.000 0.274 100 G CA 0.400 45.612 45.100 0.187 0.000 1.035 100 G HN 0.415 nan 8.290 nan 0.000 0.449 101 Q N 0.693 120.527 119.800 0.056 0.000 3.375 101 Q HA 0.624 4.964 4.340 -0.000 0.000 0.295 101 Q C 0.583 176.599 176.000 0.027 0.000 0.996 101 Q CA -1.200 54.622 55.803 0.032 0.000 0.801 101 Q CB 0.767 29.516 28.738 0.017 0.000 2.066 101 Q HN 0.406 nan 8.270 nan 0.000 0.424 102 R N 1.831 122.341 120.500 0.017 0.000 2.351 102 R HA 0.084 4.424 4.340 -0.000 0.000 0.321 102 R C 0.258 176.566 176.300 0.013 0.000 1.182 102 R CA 0.585 56.694 56.100 0.014 0.000 1.011 102 R CB -0.325 29.981 30.300 0.009 0.000 1.048 102 R HN 0.775 nan 8.270 nan 0.000 0.490 103 T N 0.290 114.853 114.554 0.016 0.000 3.065 103 T HA 0.038 4.388 4.350 -0.000 0.000 0.252 103 T C 1.531 176.236 174.700 0.009 0.000 1.099 103 T CA 0.038 62.145 62.100 0.012 0.000 1.063 103 T CB -0.095 68.781 68.868 0.014 0.000 0.948 103 T HN 0.554 nan 8.240 nan 0.000 0.506 104 R N 2.011 122.517 120.500 0.010 0.000 2.328 104 R HA 0.021 4.361 4.340 -0.000 0.000 0.207 104 R C 1.036 177.340 176.300 0.006 0.000 1.056 104 R CA 1.351 57.455 56.100 0.008 0.000 1.016 104 R CB -0.150 30.155 30.300 0.008 0.000 0.872 104 R HN 0.681 nan 8.270 nan 0.000 0.471 105 T N -3.484 111.074 114.554 0.005 0.000 2.574 105 T HA 0.181 4.531 4.350 -0.000 0.000 0.224 105 T C -0.526 174.176 174.700 0.003 0.000 0.792 105 T CA -0.864 61.238 62.100 0.004 0.000 1.317 105 T CB -0.123 68.747 68.868 0.003 0.000 1.590 105 T HN 0.074 nan 8.240 nan 0.000 0.456 106 N N 1.558 120.260 118.700 0.003 0.000 2.104 106 N HA 0.218 4.958 4.740 -0.000 0.000 0.252 106 N C 0.713 176.224 175.510 0.002 0.000 1.224 106 N CA 1.191 54.242 53.050 0.002 0.000 0.844 106 N CB -0.090 38.398 38.487 0.002 0.000 1.074 106 N HN 1.273 nan 8.380 nan 0.000 0.464 107 A N 0.218 123.039 122.820 0.001 0.000 2.417 107 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 107 A C 0.937 178.521 177.584 0.001 0.000 2.888 107 A CA -0.292 51.746 52.037 0.001 0.000 1.565 107 A CB -0.561 18.439 19.000 0.001 0.000 0.163 107 A HN 0.427 nan 8.150 nan 0.000 0.546 108 R N 1.012 121.513 120.500 0.001 0.000 2.416 108 R HA 0.092 4.432 4.340 -0.000 0.000 0.205 108 R C 1.150 177.452 176.300 0.002 0.000 1.150 108 R CA 1.554 57.655 56.100 0.001 0.000 1.139 108 R CB -0.838 29.463 30.300 0.001 0.000 0.861 108 R HN 0.504 nan 8.270 nan 0.000 0.480 109 T N -1.675 112.881 114.554 0.003 0.000 2.990 109 T HA 0.199 4.549 4.350 -0.000 0.000 0.249 109 T C 1.320 176.024 174.700 0.007 0.000 1.039 109 T CA 0.168 62.270 62.100 0.004 0.000 1.036 109 T CB 0.401 69.271 68.868 0.003 0.000 0.994 109 T HN 0.144 nan 8.240 nan 0.000 0.489 110 R N 0.354 120.859 120.500 0.008 0.000 2.531 110 R HA 0.244 4.584 4.340 -0.000 0.000 0.316 110 R C 0.102 176.410 176.300 0.013 0.000 0.955 110 R CA 0.059 56.168 56.100 0.015 0.000 1.120 110 R CB 0.769 31.078 30.300 0.014 0.000 1.361 110 R HN 0.016 nan 8.270 nan 0.000 0.534 111 K N 0.516 120.921 120.400 0.007 0.000 2.559 111 K HA 0.203 4.523 4.320 -0.000 0.000 0.249 111 K C -0.466 176.135 176.600 0.002 0.000 0.958 111 K CA -0.375 55.914 56.287 0.004 0.000 0.901 111 K CB 1.478 33.979 32.500 0.002 0.000 1.124 111 K HN 0.155 nan 8.250 nan 0.000 0.437 112 G N 5.862 114.663 108.800 0.001 0.000 2.937 112 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.313 112 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.313 112 G C -1.624 173.275 174.900 -0.001 0.000 0.257 112 G CA -0.576 44.524 45.100 -0.001 0.000 1.209 112 G HN 0.619 nan 8.290 nan 0.000 0.211 113 P HA -0.253 nan 4.420 nan 0.000 0.252 113 P C 0.906 178.206 177.300 -0.001 0.000 0.811 113 P CA 1.496 64.595 63.100 -0.001 0.000 1.111 113 P CB 0.041 31.740 31.700 -0.002 0.000 0.781 114 R N -2.152 118.347 120.500 -0.001 0.000 2.781 114 R HA 0.506 4.846 4.340 -0.000 0.000 0.269 114 R C -0.556 175.743 176.300 -0.001 0.000 1.025 114 R CA -0.823 55.276 56.100 -0.001 0.000 0.914 114 R CB 1.890 32.189 30.300 -0.001 0.000 1.236 114 R HN 0.070 nan 8.270 nan 0.000 0.465 115 K N 0.804 121.203 120.400 -0.001 0.000 3.157 115 K HA 0.159 4.479 4.320 -0.000 0.000 0.173 115 K C 0.164 176.764 176.600 -0.001 0.000 1.127 115 K CA -0.066 56.220 56.287 -0.001 0.000 0.849 115 K CB 1.429 33.928 32.500 -0.002 0.000 1.038 115 K HN 0.585 nan 8.250 nan 0.000 0.603 116 T N 0.125 114.679 114.554 -0.001 0.000 2.684 116 T HA -0.247 4.103 4.350 -0.000 0.000 0.259 116 T C 0.954 175.654 174.700 -0.001 0.000 1.086 116 T CA 1.674 63.774 62.100 -0.001 0.000 1.155 116 T CB -0.535 68.332 68.868 -0.001 0.000 0.848 116 T HN 0.351 nan 8.240 nan 0.000 0.464 117 V N 2.029 121.943 119.914 -0.001 0.000 3.319 117 V HA 0.108 4.228 4.120 -0.000 0.000 0.278 117 V C 0.355 176.449 176.094 -0.001 0.000 1.349 117 V CA 0.569 62.868 62.300 -0.001 0.000 1.385 117 V CB -2.057 29.765 31.823 -0.001 0.000 0.773 117 V HN 0.954 nan 8.190 nan 0.000 0.376 118 A N 3.238 126.057 122.820 -0.000 0.000 2.438 118 A HA 1.030 5.350 4.320 -0.000 0.000 0.301 118 A C -0.044 177.540 177.584 -0.000 0.000 1.101 118 A CA 0.077 52.114 52.037 -0.000 0.000 0.621 118 A CB 1.274 20.274 19.000 0.000 0.000 1.350 118 A HN 2.363 nan 8.150 nan 0.000 0.496 119 G N 0.000 108.800 108.800 0.000 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 0.000 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925