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 3f1e_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVA 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 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 R N 3.040 123.559 120.500 0.032 0.000 2.853 3 R HA 0.128 4.468 4.340 0.000 0.000 0.238 3 R C 0.588 176.914 176.300 0.042 0.000 1.538 3 R CA -0.232 55.890 56.100 0.037 0.000 1.166 3 R CB -0.204 30.115 30.300 0.031 0.000 1.201 3 R HN 0.654 nan 8.270 nan 0.000 0.606 4 I N 1.323 121.924 120.570 0.051 0.000 2.270 4 I HA -0.081 4.089 4.170 0.000 0.000 0.239 4 I C 1.932 178.088 176.117 0.066 0.000 1.080 4 I CA 1.019 62.354 61.300 0.058 0.000 1.383 4 I CB -1.125 36.915 38.000 0.065 0.000 1.097 4 I HN 0.401 nan 8.210 nan 0.000 0.420 5 A N 0.461 123.327 122.820 0.076 0.000 2.223 5 A HA 0.354 4.674 4.320 0.000 0.000 0.222 5 A C 1.869 179.492 177.584 0.065 0.000 1.317 5 A CA 0.899 52.985 52.037 0.082 0.000 0.985 5 A CB -1.327 17.731 19.000 0.097 0.000 0.858 5 A HN 0.668 nan 8.150 nan 0.000 0.496 6 G N -1.029 107.803 108.800 0.054 0.000 5.260 6 G HA2 -0.445 3.515 3.960 0.000 0.000 0.276 6 G HA3 -0.445 3.515 3.960 0.000 0.000 0.276 6 G C 1.334 176.258 174.900 0.040 0.000 1.357 6 G CA 1.119 46.244 45.100 0.042 0.000 1.008 6 G HN 0.871 nan 8.290 nan 0.000 0.777 7 V N 1.480 121.419 119.914 0.041 0.000 2.379 7 V HA 0.148 4.268 4.120 0.000 0.000 0.245 7 V C 1.326 177.446 176.094 0.043 0.000 1.044 7 V CA 2.208 64.529 62.300 0.035 0.000 1.036 7 V CB -0.431 31.409 31.823 0.028 0.000 0.664 7 V HN 0.600 nan 8.190 nan 0.000 0.453 8 E N 0.390 120.625 120.200 0.058 0.000 2.289 8 E HA 0.463 4.813 4.350 0.000 0.000 0.278 8 E C -0.699 175.945 176.600 0.073 0.000 1.032 8 E CA -0.073 56.370 56.400 0.073 0.000 0.854 8 E CB 0.959 30.718 29.700 0.097 0.000 1.046 8 E HN 0.439 nan 8.360 nan 0.000 0.409 9 I N 4.503 125.118 120.570 0.076 0.000 2.782 9 I HA 0.241 4.411 4.170 0.000 0.000 0.279 9 I C -2.266 173.897 176.117 0.077 0.000 1.247 9 I CA -1.899 59.440 61.300 0.065 0.000 1.062 9 I CB 0.626 38.656 38.000 0.049 0.000 1.421 9 I HN 0.227 nan 8.210 nan 0.000 0.558 10 P HA 0.482 nan 4.420 nan 0.000 0.275 10 P C -0.597 176.708 177.300 0.008 0.000 1.228 10 P CA -0.242 62.891 63.100 0.056 0.000 0.786 10 P CB 1.434 33.138 31.700 0.007 0.000 0.927 11 R N 0.610 121.102 120.500 -0.014 0.000 2.716 11 R HA 0.311 4.651 4.340 0.000 0.000 0.271 11 R C 0.175 176.458 176.300 -0.029 0.000 1.028 11 R CA -0.864 55.227 56.100 -0.014 0.000 0.883 11 R CB 0.972 31.279 30.300 0.012 0.000 1.250 11 R HN 0.456 nan 8.270 nan 0.000 0.465 12 N N -0.123 118.565 118.700 -0.021 0.000 2.778 12 N HA -0.240 4.500 4.740 0.000 0.000 0.249 12 N C -0.611 174.882 175.510 -0.027 0.000 1.069 12 N CA 1.478 54.518 53.050 -0.016 0.000 0.831 12 N CB -0.378 38.108 38.487 -0.001 0.000 1.142 12 N HN 0.436 nan 8.380 nan 0.000 0.573 13 K N 0.603 120.972 120.400 -0.053 0.000 2.480 13 K HA 0.361 4.681 4.320 0.000 0.000 0.258 13 K C -0.615 175.946 176.600 -0.064 0.000 0.990 13 K CA -0.699 55.553 56.287 -0.059 0.000 0.857 13 K CB 1.504 33.955 32.500 -0.082 0.000 1.384 13 K HN -0.035 nan 8.250 nan 0.000 0.446 14 R N 1.643 122.112 120.500 -0.051 0.000 2.474 14 R HA -0.093 4.247 4.340 0.000 0.000 0.290 14 R C 1.542 177.812 176.300 -0.051 0.000 0.918 14 R CA 0.549 56.625 56.100 -0.041 0.000 1.130 14 R CB -0.422 29.860 30.300 -0.030 0.000 0.881 14 R HN 0.591 nan 8.270 nan 0.000 0.416 15 V N 1.266 121.158 119.914 -0.036 0.000 2.250 15 V HA -0.402 3.718 4.120 0.000 0.000 0.253 15 V C 2.040 178.114 176.094 -0.033 0.000 1.065 15 V CA 2.347 64.629 62.300 -0.031 0.000 1.039 15 V CB -0.713 31.102 31.823 -0.014 0.000 0.647 15 V HN 0.853 nan 8.190 nan 0.000 0.446 16 D N 1.591 121.978 120.400 -0.021 0.000 2.126 16 D HA -0.212 4.428 4.640 0.000 0.000 0.190 16 D C 2.007 178.292 176.300 -0.025 0.000 1.001 16 D CA 2.351 56.347 54.000 -0.007 0.000 0.841 16 D CB -1.256 39.545 40.800 0.002 0.000 0.949 16 D HN 0.478 nan 8.370 nan 0.000 0.446 17 V N 1.052 120.930 119.914 -0.061 0.000 2.759 17 V HA -0.079 4.041 4.120 0.000 0.000 0.256 17 V C 2.805 178.761 176.094 -0.231 0.000 1.080 17 V CA 1.295 63.535 62.300 -0.101 0.000 1.101 17 V CB -1.021 30.738 31.823 -0.107 0.000 0.698 17 V HN 0.401 nan 8.190 nan 0.000 0.477 18 A N 0.526 123.210 122.820 -0.226 0.000 1.933 18 A HA -0.104 4.216 4.320 0.000 0.000 0.218 18 A C 2.028 179.548 177.584 -0.107 0.000 1.175 18 A CA 1.430 53.300 52.037 -0.278 0.000 0.628 18 A CB -0.410 18.499 19.000 -0.151 0.000 0.814 18 A HN 0.408 nan 8.150 nan 0.000 0.444 19 L N 0.279 121.490 121.223 -0.020 0.000 2.275 19 L HA -0.087 4.253 4.340 0.000 0.000 0.215 19 L C 2.426 179.350 176.870 0.091 0.000 1.119 19 L CA 2.033 56.908 54.840 0.058 0.000 0.790 19 L CB -2.225 39.882 42.059 0.081 0.000 0.919 19 L HN 0.368 nan 8.230 nan 0.000 0.443 20 T N -1.383 113.222 114.554 0.086 0.000 2.788 20 T HA -0.183 4.167 4.350 0.000 0.000 0.268 20 T C 1.706 176.573 174.700 0.278 0.000 1.044 20 T CA 0.903 63.094 62.100 0.151 0.000 1.139 20 T CB -0.324 68.643 68.868 0.164 0.000 0.867 20 T HN 0.123 nan 8.240 nan 0.000 0.454 21 Y N 1.112 121.434 120.300 0.037 0.000 2.651 21 Y HA 0.091 4.641 4.550 -0.000 0.000 0.296 21 Y C 0.970 176.906 175.900 0.061 0.000 1.150 21 Y CA -0.957 57.169 58.100 0.044 0.000 1.348 21 Y CB -0.788 37.695 38.460 0.038 0.000 0.983 21 Y HN 0.180 nan 8.280 nan 0.000 0.555 22 I N -0.479 120.221 120.570 0.216 0.000 2.474 22 I HA -0.074 4.096 4.170 0.000 0.000 0.287 22 I C 0.268 176.475 176.117 0.150 0.000 1.048 22 I CA -1.530 59.867 61.300 0.161 0.000 1.383 22 I CB -0.493 37.583 38.000 0.126 0.000 1.412 22 I HN 0.047 nan 8.210 nan 0.000 0.531 23 Y N 4.347 124.659 120.300 0.019 0.000 2.544 23 Y HA 0.355 4.905 4.550 -0.000 0.000 0.330 23 Y C 1.318 177.194 175.900 -0.040 0.000 1.136 23 Y CA 0.903 58.996 58.100 -0.012 0.000 1.417 23 Y CB 0.550 39.002 38.460 -0.013 0.000 1.229 23 Y HN 0.889 nan 8.280 nan 0.000 0.532 24 G N 5.930 114.418 108.800 -0.520 0.000 2.149 24 G HA2 -0.205 3.755 3.960 0.000 0.000 0.235 24 G HA3 -0.205 3.755 3.960 0.000 0.000 0.235 24 G C -0.721 173.971 174.900 -0.348 0.000 1.018 24 G CA 0.038 44.844 45.100 -0.490 0.000 0.728 24 G HN 0.520 nan 8.290 nan 0.000 0.508 25 I N -0.273 120.174 120.570 -0.206 0.000 2.607 25 I HA 0.698 4.868 4.170 0.000 0.000 0.290 25 I C 0.632 176.712 176.117 -0.062 0.000 1.129 25 I CA -0.004 61.218 61.300 -0.130 0.000 1.042 25 I CB 1.385 39.382 38.000 -0.007 0.000 1.242 25 I HN 0.287 nan 8.210 nan 0.000 0.421 26 G N 3.719 112.484 108.800 -0.057 0.000 3.135 26 G HA2 0.395 4.355 3.960 0.000 0.000 0.278 26 G HA3 0.395 4.355 3.960 0.000 0.000 0.278 26 G C 0.290 175.196 174.900 0.011 0.000 1.302 26 G CA -0.235 44.852 45.100 -0.021 0.000 0.880 26 G HN 0.476 nan 8.290 nan 0.000 0.574 27 K N -0.554 119.854 120.400 0.013 0.000 2.147 27 K HA 0.064 4.384 4.320 0.000 0.000 0.205 27 K C 2.440 179.058 176.600 0.030 0.000 1.049 27 K CA 2.263 58.564 56.287 0.024 0.000 0.936 27 K CB -0.449 32.062 32.500 0.019 0.000 0.722 27 K HN 0.427 nan 8.250 nan 0.000 0.446 28 A N 0.690 123.523 122.820 0.023 0.000 1.855 28 A HA -0.065 4.255 4.320 0.000 0.000 0.213 28 A C 1.894 179.529 177.584 0.085 0.000 1.195 28 A CA 1.204 53.265 52.037 0.040 0.000 0.610 28 A CB -0.369 18.643 19.000 0.021 0.000 0.837 28 A HN 0.304 nan 8.150 nan 0.000 0.444 29 R N 0.007 120.558 120.500 0.086 0.000 2.328 29 R HA 0.051 4.391 4.340 0.000 0.000 0.207 29 R C 2.062 178.499 176.300 0.228 0.000 1.056 29 R CA 0.658 56.889 56.100 0.219 0.000 1.016 29 R CB -0.366 30.006 30.300 0.119 0.000 0.872 29 R HN 0.527 nan 8.270 nan 0.000 0.471 30 A N 2.044 124.943 122.820 0.131 0.000 1.835 30 A HA -0.133 4.187 4.320 0.000 0.000 0.213 30 A C 1.881 179.521 177.584 0.093 0.000 1.210 30 A CA 1.001 53.103 52.037 0.107 0.000 0.605 30 A CB -0.179 18.860 19.000 0.064 0.000 0.860 30 A HN 0.132 nan 8.150 nan 0.000 0.447 31 K N -0.172 120.270 120.400 0.071 0.000 2.063 31 K HA -0.178 4.142 4.320 0.000 0.000 0.208 31 K C 2.141 178.776 176.600 0.058 0.000 1.048 31 K CA 1.404 57.721 56.287 0.050 0.000 0.928 31 K CB -0.183 32.340 32.500 0.039 0.000 0.713 31 K HN 0.591 nan 8.250 nan 0.000 0.442 32 E N 1.192 121.448 120.200 0.093 0.000 2.085 32 E HA -0.208 4.142 4.350 0.000 0.000 0.194 32 E C 1.852 178.506 176.600 0.090 0.000 0.994 32 E CA 1.454 57.916 56.400 0.103 0.000 0.801 32 E CB -0.028 29.774 29.700 0.170 0.000 0.743 32 E HN 0.316 nan 8.360 nan 0.000 0.453 33 A N 0.791 123.705 122.820 0.156 0.000 2.066 33 A HA -0.011 4.309 4.320 0.000 0.000 0.218 33 A C 2.265 179.840 177.584 -0.016 0.000 1.157 33 A CA 0.489 52.614 52.037 0.147 0.000 0.670 33 A CB -0.305 18.885 19.000 0.316 0.000 0.804 33 A HN 0.291 nan 8.150 nan 0.000 0.453 34 L N -1.003 120.225 121.223 0.008 0.000 2.341 34 L HA -0.054 4.286 4.340 0.000 0.000 0.214 34 L C 2.265 179.103 176.870 -0.054 0.000 1.115 34 L CA 0.815 55.641 54.840 -0.023 0.000 0.820 34 L CB -0.241 41.819 42.059 0.001 0.000 0.944 34 L HN 0.488 nan 8.230 nan 0.000 0.452 35 E N -0.303 119.865 120.200 -0.054 0.000 2.140 35 E HA -0.077 4.273 4.350 0.000 0.000 0.191 35 E C 1.367 177.891 176.600 -0.127 0.000 0.973 35 E CA 0.283 56.644 56.400 -0.066 0.000 0.829 35 E CB 0.250 29.929 29.700 -0.034 0.000 0.781 35 E HN 0.134 nan 8.360 nan 0.000 0.466 36 K N 0.880 121.160 120.400 -0.201 0.000 2.611 36 K HA -0.009 4.311 4.320 0.000 0.000 0.193 36 K C 1.105 177.423 176.600 -0.470 0.000 1.026 36 K CA 0.882 56.946 56.287 -0.372 0.000 1.063 36 K CB 0.172 32.324 32.500 -0.580 0.000 0.839 36 K HN 0.269 nan 8.250 nan 0.000 0.505 37 T N -5.891 108.487 114.554 -0.292 0.000 3.326 37 T HA 0.138 4.488 4.350 0.000 0.000 0.302 37 T C 0.948 175.575 174.700 -0.122 0.000 0.908 37 T CA 0.169 62.138 62.100 -0.217 0.000 0.933 37 T CB 0.250 68.996 68.868 -0.202 0.000 1.194 37 T HN 0.133 nan 8.240 nan 0.000 0.585 38 G N 2.828 111.565 108.800 -0.104 0.000 2.422 38 G HA2 -0.198 3.762 3.960 0.000 0.000 0.301 38 G HA3 -0.198 3.762 3.960 0.000 0.000 0.301 38 G C 0.066 174.936 174.900 -0.050 0.000 0.981 38 G CA 0.380 45.441 45.100 -0.066 0.000 0.994 38 G HN 0.658 nan 8.290 nan 0.000 0.514 39 I N -0.349 120.193 120.570 -0.047 0.000 2.499 39 I HA 0.216 4.386 4.170 0.000 0.000 0.296 39 I C 0.636 176.740 176.117 -0.022 0.000 0.992 39 I CA -1.643 59.638 61.300 -0.031 0.000 1.297 39 I CB 1.230 39.214 38.000 -0.027 0.000 1.410 39 I HN 0.173 nan 8.210 nan 0.000 0.507 40 N N 7.056 125.746 118.700 -0.017 0.000 2.431 40 N HA 0.140 4.880 4.740 0.000 0.000 0.265 40 N C -1.898 173.605 175.510 -0.011 0.000 1.184 40 N CA -1.336 51.706 53.050 -0.014 0.000 0.943 40 N CB 0.972 39.452 38.487 -0.012 0.000 1.080 40 N HN 0.238 nan 8.380 nan 0.000 0.477 41 P HA -0.053 nan 4.420 nan 0.000 0.220 41 P C 0.606 177.900 177.300 -0.010 0.000 1.148 41 P CA 0.890 63.985 63.100 -0.008 0.000 0.803 41 P CB 0.190 31.887 31.700 -0.004 0.000 0.782 42 A N -0.447 122.368 122.820 -0.009 0.000 1.873 42 A HA -0.053 4.267 4.320 0.000 0.000 0.215 42 A C 1.252 178.829 177.584 -0.011 0.000 1.186 42 A CA 1.557 53.588 52.037 -0.009 0.000 0.616 42 A CB -1.811 17.185 19.000 -0.008 0.000 0.823 42 A HN 0.305 nan 8.150 nan 0.000 0.442 43 T N -0.069 114.478 114.554 -0.011 0.000 2.918 43 T HA 0.458 4.808 4.350 0.000 0.000 0.302 43 T C 0.158 174.849 174.700 -0.014 0.000 1.045 43 T CA -0.825 61.269 62.100 -0.011 0.000 1.114 43 T CB 0.635 69.498 68.868 -0.009 0.000 0.965 43 T HN 0.314 nan 8.240 nan 0.000 0.540 44 R N 1.818 122.309 120.500 -0.015 0.000 2.560 44 R HA 0.273 4.613 4.340 0.000 0.000 0.270 44 R C 1.551 177.841 176.300 -0.017 0.000 1.074 44 R CA -0.695 55.393 56.100 -0.020 0.000 1.140 44 R CB 0.036 30.325 30.300 -0.018 0.000 1.073 44 R HN 0.534 nan 8.270 nan 0.000 0.527 45 V N 2.261 122.162 119.914 -0.022 0.000 2.469 45 V HA -0.329 3.791 4.120 0.000 0.000 0.251 45 V C 2.407 178.497 176.094 -0.007 0.000 1.064 45 V CA 2.324 64.615 62.300 -0.014 0.000 1.066 45 V CB -0.853 30.959 31.823 -0.018 0.000 0.667 45 V HN 0.774 nan 8.190 nan 0.000 0.461 46 K N 2.404 122.800 120.400 -0.007 0.000 1.987 46 K HA -0.203 4.117 4.320 0.000 0.000 0.216 46 K C 0.394 176.994 176.600 -0.001 0.000 1.051 46 K CA 1.961 58.247 56.287 -0.002 0.000 0.942 46 K CB -0.739 31.760 32.500 -0.002 0.000 0.722 46 K HN 0.632 nan 8.250 nan 0.000 0.444 47 D N 1.899 122.297 120.400 -0.003 0.000 2.317 47 D HA 0.464 5.104 4.640 0.000 0.000 0.234 47 D C 0.222 176.520 176.300 -0.003 0.000 1.112 47 D CA -0.642 53.356 54.000 -0.002 0.000 0.840 47 D CB 1.251 42.049 40.800 -0.003 0.000 1.078 47 D HN 0.522 nan 8.370 nan 0.000 0.486 48 L N -2.190 119.032 121.223 -0.002 0.000 3.170 48 L HA 0.544 4.884 4.340 0.000 0.000 0.286 48 L C -1.319 175.550 176.870 -0.001 0.000 1.006 48 L CA -1.174 53.664 54.840 -0.002 0.000 0.993 48 L CB 1.266 43.324 42.059 -0.002 0.000 1.549 48 L HN 0.144 nan 8.230 nan 0.000 0.387 49 T N 0.427 114.980 114.554 -0.002 0.000 2.884 49 T HA 0.195 4.545 4.350 0.000 0.000 0.298 49 T C 0.909 175.610 174.700 0.001 0.000 0.998 49 T CA 0.098 62.197 62.100 -0.002 0.000 1.124 49 T CB 1.233 70.099 68.868 -0.004 0.000 0.931 49 T HN 0.699 nan 8.240 nan 0.000 0.531 50 E N 1.947 122.148 120.200 0.002 0.000 2.204 50 E HA -0.125 4.225 4.350 0.000 0.000 0.195 50 E C 2.234 178.837 176.600 0.005 0.000 0.990 50 E CA 1.009 57.412 56.400 0.004 0.000 0.821 50 E CB -0.096 29.606 29.700 0.004 0.000 0.750 50 E HN 0.698 nan 8.360 nan 0.000 0.477 51 A N 1.368 124.190 122.820 0.002 0.000 1.929 51 A HA -0.176 4.144 4.320 0.000 0.000 0.216 51 A C 1.933 179.518 177.584 0.001 0.000 1.176 51 A CA 1.079 53.117 52.037 0.001 0.000 0.628 51 A CB -0.236 18.762 19.000 -0.002 0.000 0.816 51 A HN 0.130 nan 8.150 nan 0.000 0.444 52 E N -0.147 120.053 120.200 -0.001 0.000 2.058 52 E HA -0.162 4.188 4.350 0.000 0.000 0.194 52 E C 2.002 178.607 176.600 0.008 0.000 0.997 52 E CA 1.567 57.966 56.400 -0.002 0.000 0.801 52 E CB -0.333 29.365 29.700 -0.004 0.000 0.746 52 E HN 0.407 nan 8.360 nan 0.000 0.450 53 V N 0.854 120.775 119.914 0.012 0.000 2.255 53 V HA -0.260 3.860 4.120 0.000 0.000 0.247 53 V C 2.376 178.486 176.094 0.026 0.000 1.051 53 V CA 1.594 63.906 62.300 0.020 0.000 1.018 53 V CB -0.600 31.233 31.823 0.017 0.000 0.641 53 V HN 0.141 nan 8.190 nan 0.000 0.445 54 V N -0.076 119.850 119.914 0.021 0.000 2.392 54 V HA -0.299 3.821 4.120 0.000 0.000 0.249 54 V C 2.552 178.664 176.094 0.030 0.000 1.059 54 V CA 2.430 64.744 62.300 0.023 0.000 1.051 54 V CB -0.855 30.977 31.823 0.016 0.000 0.658 54 V HN 0.480 nan 8.190 nan 0.000 0.455 55 R N -0.303 120.212 120.500 0.025 0.000 2.096 55 R HA -0.147 4.193 4.340 0.000 0.000 0.229 55 R C 2.378 178.715 176.300 0.062 0.000 1.134 55 R CA 1.737 57.853 56.100 0.027 0.000 0.917 55 R CB -0.363 29.937 30.300 0.001 0.000 0.832 55 R HN 0.296 nan 8.270 nan 0.000 0.430 56 L N 0.890 122.148 121.223 0.058 0.000 2.013 56 L HA -0.239 4.101 4.340 0.000 0.000 0.212 56 L C 2.665 179.614 176.870 0.131 0.000 1.073 56 L CA 1.956 56.859 54.840 0.105 0.000 0.753 56 L CB -1.190 40.914 42.059 0.075 0.000 0.890 56 L HN 0.376 nan 8.230 nan 0.000 0.432 57 R N -0.097 120.454 120.500 0.084 0.000 2.080 57 R HA -0.171 4.169 4.340 0.000 0.000 0.236 57 R C 2.196 178.531 176.300 0.058 0.000 1.137 57 R CA 1.456 57.597 56.100 0.068 0.000 0.943 57 R CB 0.005 30.335 30.300 0.050 0.000 0.846 57 R HN 0.307 nan 8.270 nan 0.000 0.431 58 E N -0.367 119.867 120.200 0.057 0.000 2.110 58 E HA -0.238 4.112 4.350 0.000 0.000 0.193 58 E C 1.721 178.345 176.600 0.040 0.000 0.988 58 E CA 1.247 57.671 56.400 0.040 0.000 0.804 58 E CB -0.398 29.326 29.700 0.039 0.000 0.745 58 E HN 0.437 nan 8.360 nan 0.000 0.458 59 Y N 1.707 121.976 120.300 -0.052 0.000 2.070 59 Y HA -0.234 4.316 4.550 -0.000 0.000 0.279 59 Y C 2.353 178.171 175.900 -0.136 0.000 1.134 59 Y CA 1.473 59.513 58.100 -0.099 0.000 1.113 59 Y CB -0.622 37.779 38.460 -0.097 0.000 0.981 59 Y HN -0.218 nan 8.280 nan 0.000 0.487 60 V N 0.830 120.642 119.914 -0.170 0.000 2.287 60 V HA -0.320 3.800 4.120 0.000 0.000 0.248 60 V C 2.360 178.377 176.094 -0.128 0.000 1.053 60 V CA 2.392 64.566 62.300 -0.211 0.000 1.027 60 V CB -0.841 31.049 31.823 0.111 0.000 0.646 60 V HN 0.487 nan 8.190 nan 0.000 0.447 61 E N 0.048 120.229 120.200 -0.032 0.000 2.153 61 E HA -0.220 4.130 4.350 0.000 0.000 0.194 61 E C 1.991 178.571 176.600 -0.033 0.000 0.988 61 E CA 1.406 57.814 56.400 0.014 0.000 0.811 61 E CB 0.008 29.723 29.700 0.026 0.000 0.746 61 E HN 0.610 nan 8.360 nan 0.000 0.466 62 N N -0.606 118.022 118.700 -0.121 0.000 2.251 62 N HA -0.054 4.686 4.740 0.000 0.000 0.181 62 N C 1.650 177.016 175.510 -0.240 0.000 1.019 62 N CA 1.398 54.366 53.050 -0.137 0.000 0.862 62 N CB -0.618 37.797 38.487 -0.120 0.000 0.992 62 N HN 0.032 nan 8.380 nan 0.000 0.429 63 T N 0.518 114.755 114.554 -0.529 0.000 2.721 63 T HA -0.129 4.221 4.350 0.000 0.000 0.268 63 T C 0.141 174.533 174.700 -0.513 0.000 1.038 63 T CA 1.662 63.271 62.100 -0.819 0.000 1.145 63 T CB -0.126 67.707 68.868 -1.724 0.000 0.858 63 T HN 0.448 nan 8.240 nan 0.000 0.459 64 W N 0.227 121.434 121.300 -0.156 0.000 2.923 64 W HA 0.577 5.237 4.660 0.000 0.000 0.373 64 W C -1.657 174.821 176.519 -0.068 0.000 1.205 64 W CA -2.138 55.150 57.345 -0.096 0.000 1.180 64 W CB 0.248 29.654 29.460 -0.090 0.000 1.477 64 W HN -0.146 nan 8.180 nan 0.000 0.581 65 K N 1.919 122.464 120.400 0.241 0.000 2.205 65 K HA 0.808 5.128 4.320 0.000 0.000 0.279 65 K C -0.249 176.372 176.600 0.035 0.000 1.027 65 K CA -0.448 55.907 56.287 0.113 0.000 0.932 65 K CB 1.612 34.149 32.500 0.062 0.000 1.032 65 K HN 0.814 nan 8.250 nan 0.000 0.466 66 L N -2.207 119.049 121.223 0.054 0.000 2.786 66 L HA 0.591 4.931 4.340 0.000 0.000 0.259 66 L C -0.366 176.575 176.870 0.119 0.000 1.099 66 L CA -1.405 53.446 54.840 0.018 0.000 0.995 66 L CB 0.423 42.476 42.059 -0.010 0.000 1.580 66 L HN 0.813 nan 8.230 nan 0.000 0.373 67 E N 0.106 120.426 120.200 0.200 0.000 3.611 67 E HA -0.209 4.141 4.350 0.000 0.000 0.238 67 E C 0.929 177.681 176.600 0.253 0.000 1.468 67 E CA 2.156 58.702 56.400 0.243 0.000 2.235 67 E CB -1.517 28.259 29.700 0.127 0.000 2.090 67 E HN 1.119 nan 8.360 nan 0.000 0.483 68 G N 0.064 108.920 108.800 0.094 0.000 2.476 68 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 68 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 68 G C 1.185 176.127 174.900 0.070 0.000 1.164 68 G CA 1.865 46.984 45.100 0.032 0.000 0.768 68 G HN 0.713 nan 8.290 nan 0.000 0.560 69 E N 0.304 120.547 120.200 0.071 0.000 2.160 69 E HA -0.131 4.219 4.350 0.000 0.000 0.195 69 E C 2.369 179.013 176.600 0.074 0.000 0.991 69 E CA 1.002 57.438 56.400 0.060 0.000 0.810 69 E CB -0.446 29.285 29.700 0.051 0.000 0.742 69 E HN 0.466 nan 8.360 nan 0.000 0.466 70 L N 0.888 122.177 121.223 0.110 0.000 1.994 70 L HA -0.181 4.159 4.340 0.000 0.000 0.208 70 L C 2.961 179.915 176.870 0.139 0.000 1.071 70 L CA 1.869 56.764 54.840 0.092 0.000 0.745 70 L CB -0.192 41.896 42.059 0.049 0.000 0.892 70 L HN 0.099 nan 8.230 nan 0.000 0.431 71 R N -0.238 120.429 120.500 0.277 0.000 2.096 71 R HA -0.159 4.181 4.340 0.000 0.000 0.235 71 R C 2.197 178.551 176.300 0.090 0.000 1.127 71 R CA 1.254 57.496 56.100 0.238 0.000 0.968 71 R CB -0.364 30.022 30.300 0.143 0.000 0.861 71 R HN 0.536 nan 8.270 nan 0.000 0.440 72 A N 0.835 123.691 122.820 0.061 0.000 1.948 72 A HA -0.245 4.075 4.320 0.000 0.000 0.220 72 A C 2.015 179.614 177.584 0.024 0.000 1.177 72 A CA 1.828 53.882 52.037 0.029 0.000 0.636 72 A CB -0.541 18.473 19.000 0.024 0.000 0.815 72 A HN 0.593 nan 8.150 nan 0.000 0.449 73 E N -0.325 119.893 120.200 0.030 0.000 2.112 73 E HA -0.081 4.269 4.350 0.000 0.000 0.190 73 E C 1.822 178.428 176.600 0.010 0.000 0.979 73 E CA 1.093 57.502 56.400 0.016 0.000 0.814 73 E CB -0.042 29.666 29.700 0.013 0.000 0.762 73 E HN 0.402 nan 8.360 nan 0.000 0.460 74 V N 1.310 121.239 119.914 0.025 0.000 2.568 74 V HA -0.260 3.860 4.120 0.000 0.000 0.253 74 V C 2.334 178.431 176.094 0.006 0.000 1.072 74 V CA 1.541 63.852 62.300 0.020 0.000 1.084 74 V CB -0.981 30.875 31.823 0.055 0.000 0.676 74 V HN 0.317 nan 8.190 nan 0.000 0.469 75 A N 0.796 123.623 122.820 0.010 0.000 1.828 75 A HA -0.054 4.266 4.320 0.000 0.000 0.215 75 A C 2.450 180.025 177.584 -0.015 0.000 1.203 75 A CA 2.056 54.092 52.037 -0.001 0.000 0.614 75 A CB -1.094 17.906 19.000 0.001 0.000 0.844 75 A HN 0.598 nan 8.150 nan 0.000 0.445 76 A N -0.438 122.375 122.820 -0.011 0.000 2.070 76 A HA -0.168 4.152 4.320 0.000 0.000 0.220 76 A C 1.889 179.456 177.584 -0.029 0.000 1.159 76 A CA 1.661 53.688 52.037 -0.017 0.000 0.656 76 A CB -0.712 18.282 19.000 -0.010 0.000 0.800 76 A HN 0.544 nan 8.150 nan 0.000 0.453 77 N N 0.103 118.784 118.700 -0.031 0.000 2.205 77 N HA -0.109 4.631 4.740 0.000 0.000 0.186 77 N C 1.499 176.959 175.510 -0.083 0.000 1.015 77 N CA 1.660 54.682 53.050 -0.045 0.000 0.862 77 N CB -0.216 38.248 38.487 -0.038 0.000 0.986 77 N HN 0.642 nan 8.380 nan 0.000 0.429 78 I N 0.193 120.698 120.570 -0.107 0.000 2.810 78 I HA -0.049 4.121 4.170 0.000 0.000 0.262 78 I C 1.647 177.691 176.117 -0.122 0.000 1.131 78 I CA 0.292 61.477 61.300 -0.192 0.000 1.453 78 I CB -0.095 37.742 38.000 -0.271 0.000 1.161 78 I HN -0.074 nan 8.210 nan 0.000 0.444 79 K N 1.657 122.016 120.400 -0.068 0.000 2.281 79 K HA -0.192 4.128 4.320 0.000 0.000 0.203 79 K C 2.135 178.715 176.600 -0.033 0.000 1.046 79 K CA 1.350 57.614 56.287 -0.038 0.000 0.938 79 K CB -0.247 32.240 32.500 -0.023 0.000 0.737 79 K HN 0.456 nan 8.250 nan 0.000 0.458 80 R N 0.928 121.404 120.500 -0.040 0.000 2.100 80 R HA -0.014 4.326 4.340 0.000 0.000 0.220 80 R C 2.006 178.288 176.300 -0.031 0.000 1.091 80 R CA 0.772 56.855 56.100 -0.029 0.000 0.986 80 R CB -0.592 29.693 30.300 -0.026 0.000 0.888 80 R HN 0.035 nan 8.270 nan 0.000 0.444 81 L N 0.998 122.190 121.223 -0.052 0.000 2.191 81 L HA -0.083 4.257 4.340 0.000 0.000 0.212 81 L C 2.819 179.675 176.870 -0.023 0.000 1.103 81 L CA 1.387 56.200 54.840 -0.045 0.000 0.769 81 L CB -0.294 41.706 42.059 -0.099 0.000 0.908 81 L HN 0.389 nan 8.230 nan 0.000 0.438 82 M N -0.315 119.267 119.600 -0.030 0.000 2.115 82 M HA -0.184 4.296 4.480 0.000 0.000 0.261 82 M C 1.899 178.195 176.300 -0.006 0.000 1.079 82 M CA 2.050 57.345 55.300 -0.008 0.000 1.143 82 M CB -0.202 32.393 32.600 -0.008 0.000 1.332 82 M HN 0.092 nan 8.290 nan 0.000 0.421 83 D N 0.462 120.856 120.400 -0.010 0.000 2.126 83 D HA -0.227 4.413 4.640 0.000 0.000 0.190 83 D C 1.773 178.070 176.300 -0.005 0.000 1.001 83 D CA 2.016 56.012 54.000 -0.007 0.000 0.841 83 D CB -0.170 40.625 40.800 -0.008 0.000 0.949 83 D HN 0.418 nan 8.370 nan 0.000 0.446 84 I N -0.360 120.207 120.570 -0.004 0.000 2.235 84 I HA 0.152 4.322 4.170 0.000 0.000 0.241 84 I C 0.970 177.088 176.117 0.002 0.000 1.085 84 I CA 1.645 62.945 61.300 -0.000 0.000 1.378 84 I CB -0.499 37.502 38.000 0.001 0.000 1.076 84 I HN 0.244 nan 8.210 nan 0.000 0.415 85 G N 1.247 110.050 108.800 0.005 0.000 2.884 85 G HA2 -0.151 3.809 3.960 0.000 0.000 0.261 85 G HA3 -0.151 3.809 3.960 0.000 0.000 0.261 85 G C 0.196 175.107 174.900 0.018 0.000 1.025 85 G CA -0.133 44.972 45.100 0.008 0.000 1.228 85 G HN 0.859 nan 8.290 nan 0.000 0.558 86 C N 0.828 120.151 119.300 0.039 0.000 2.638 86 C HA 0.744 5.204 4.460 0.000 0.000 0.348 86 C C 1.832 176.882 174.990 0.099 0.000 1.860 86 C CA -0.205 58.856 59.018 0.071 0.000 1.955 86 C CB 0.119 27.909 27.740 0.082 0.000 1.922 86 C HN 0.757 nan 8.230 nan 0.000 0.519 87 Y N 0.841 121.157 120.300 0.027 0.000 2.133 87 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 87 Y C 2.984 178.915 175.900 0.051 0.000 1.134 87 Y CA 1.926 60.044 58.100 0.030 0.000 1.133 87 Y CB -0.244 38.229 38.460 0.021 0.000 0.987 87 Y HN 0.548 nan 8.280 nan 0.000 0.502 88 R N -0.264 120.439 120.500 0.338 0.000 2.200 88 R HA -0.156 4.184 4.340 0.000 0.000 0.234 88 R C 2.314 178.791 176.300 0.295 0.000 1.127 88 R CA 0.912 57.182 56.100 0.283 0.000 0.989 88 R CB -0.606 29.806 30.300 0.188 0.000 0.869 88 R HN 0.521 nan 8.270 nan 0.000 0.459 89 G N 0.797 109.705 108.800 0.180 0.000 2.424 89 G HA2 -0.187 3.773 3.960 0.000 0.000 0.214 89 G HA3 -0.187 3.773 3.960 0.000 0.000 0.214 89 G C 1.341 176.333 174.900 0.154 0.000 1.202 89 G CA 0.079 45.258 45.100 0.131 0.000 0.793 89 G HN 0.123 nan 8.290 nan 0.000 0.534 90 L N 0.458 121.715 121.223 0.056 0.000 2.261 90 L HA -0.068 4.272 4.340 0.000 0.000 0.216 90 L C 3.084 179.955 176.870 0.002 0.000 1.114 90 L CA 0.553 55.389 54.840 -0.007 0.000 0.777 90 L CB -0.308 41.687 42.059 -0.107 0.000 0.910 90 L HN 0.124 nan 8.230 nan 0.000 0.440 91 R N -0.337 120.186 120.500 0.037 0.000 2.120 91 R HA -0.139 4.201 4.340 0.000 0.000 0.234 91 R C 1.894 178.137 176.300 -0.094 0.000 1.123 91 R CA 1.288 57.371 56.100 -0.028 0.000 0.975 91 R CB -0.838 29.452 30.300 -0.017 0.000 0.866 91 R HN 0.502 nan 8.270 nan 0.000 0.446 92 H N -0.601 118.476 119.070 0.011 0.000 2.535 92 H HA 0.136 4.692 4.556 0.000 0.000 0.273 92 H C 1.386 176.712 175.328 -0.003 0.000 0.983 92 H CA 0.439 56.491 56.048 0.007 0.000 1.238 92 H CB 0.158 29.927 29.762 0.011 0.000 1.412 92 H HN -0.125 nan 8.280 nan 0.000 0.562 93 R N 0.134 120.695 120.500 0.102 0.000 2.313 93 R HA 0.196 4.536 4.340 0.000 0.000 0.199 93 R C 1.034 177.342 176.300 0.012 0.000 0.958 93 R CA 0.285 56.412 56.100 0.044 0.000 1.047 93 R CB 0.210 30.524 30.300 0.022 0.000 0.955 93 R HN 0.200 nan 8.270 nan 0.000 0.481 94 R N -1.852 118.649 120.500 0.003 0.000 2.478 94 R HA 0.121 4.461 4.340 0.000 0.000 0.377 94 R C 0.393 176.679 176.300 -0.024 0.000 0.853 94 R CA 0.602 56.692 56.100 -0.017 0.000 1.113 94 R CB 0.614 30.894 30.300 -0.032 0.000 1.725 94 R HN 0.228 nan 8.270 nan 0.000 0.524 95 G N 1.620 110.405 108.800 -0.025 0.000 2.205 95 G HA2 -0.332 3.628 3.960 0.000 0.000 0.269 95 G HA3 -0.332 3.628 3.960 0.000 0.000 0.269 95 G C 0.138 175.001 174.900 -0.062 0.000 0.977 95 G CA 0.933 46.011 45.100 -0.037 0.000 0.652 95 G HN 0.216 nan 8.290 nan 0.000 0.539 96 L N 1.962 123.144 121.223 -0.068 0.000 2.453 96 L HA 0.346 4.686 4.340 0.000 0.000 0.261 96 L C -0.871 175.936 176.870 -0.106 0.000 1.179 96 L CA -1.950 52.852 54.840 -0.062 0.000 0.813 96 L CB 0.431 42.469 42.059 -0.035 0.000 1.110 96 L HN -0.026 nan 8.230 nan 0.000 0.466 97 P HA -0.051 nan 4.420 nan 0.000 0.271 97 P C 0.167 177.416 177.300 -0.085 0.000 1.238 97 P CA -0.063 62.990 63.100 -0.078 0.000 0.794 97 P CB 0.702 32.384 31.700 -0.031 0.000 0.959 98 V N -0.399 119.471 119.914 -0.074 0.000 3.605 98 V HA 0.189 4.309 4.120 0.000 0.000 0.284 98 V C 1.612 177.714 176.094 0.014 0.000 1.386 98 V CA 0.714 63.005 62.300 -0.016 0.000 1.053 98 V CB -0.737 31.097 31.823 0.020 0.000 0.857 98 V HN 0.340 nan 8.190 nan 0.000 0.436 99 R N 1.055 121.551 120.500 -0.006 0.000 2.427 99 R HA 0.413 4.753 4.340 0.000 0.000 0.262 99 R C 1.663 177.946 176.300 -0.028 0.000 0.943 99 R CA 0.352 56.441 56.100 -0.018 0.000 1.081 99 R CB -0.044 30.247 30.300 -0.014 0.000 1.166 99 R HN 0.437 nan 8.270 nan 0.000 0.534 100 G N 1.083 109.876 108.800 -0.011 0.000 2.212 100 G HA2 -0.409 3.551 3.960 0.000 0.000 0.267 100 G HA3 -0.409 3.551 3.960 0.000 0.000 0.267 100 G C 0.286 175.183 174.900 -0.005 0.000 1.002 100 G CA 0.980 46.077 45.100 -0.006 0.000 0.729 100 G HN 0.432 nan 8.290 nan 0.000 0.517 101 Q N -0.818 118.979 119.800 -0.006 0.000 2.785 101 Q HA 0.266 4.606 4.340 0.000 0.000 0.311 101 Q C 0.942 176.942 176.000 -0.001 0.000 1.199 101 Q CA 0.040 55.839 55.803 -0.007 0.000 1.204 101 Q CB 0.078 28.811 28.738 -0.008 0.000 2.328 101 Q HN 0.174 nan 8.270 nan 0.000 0.624 102 R N 1.506 122.005 120.500 -0.002 0.000 2.296 102 R HA 0.073 4.413 4.340 0.000 0.000 0.323 102 R C 0.611 176.912 176.300 0.001 0.000 1.067 102 R CA 0.375 56.475 56.100 0.000 0.000 0.946 102 R CB 0.340 30.639 30.300 -0.002 0.000 0.991 102 R HN 0.792 nan 8.270 nan 0.000 0.448 103 T N -0.123 114.434 114.554 0.005 0.000 3.018 103 T HA 0.059 4.409 4.350 0.000 0.000 0.246 103 T C 1.482 176.184 174.700 0.003 0.000 1.026 103 T CA -0.195 61.908 62.100 0.005 0.000 1.081 103 T CB 0.177 69.051 68.868 0.010 0.000 0.970 103 T HN 0.447 nan 8.240 nan 0.000 0.475 104 R N 2.860 123.362 120.500 0.004 0.000 2.366 104 R HA 0.061 4.401 4.340 0.000 0.000 0.201 104 R C -0.576 175.724 176.300 0.001 0.000 1.057 104 R CA 0.750 56.852 56.100 0.002 0.000 1.086 104 R CB -0.623 29.679 30.300 0.003 0.000 0.914 104 R HN 0.630 nan 8.270 nan 0.000 0.476 105 T N -3.849 110.705 114.554 -0.000 0.000 2.717 105 T HA 0.167 4.517 4.350 0.000 0.000 0.315 105 T C -0.809 173.890 174.700 -0.002 0.000 1.746 105 T CA -0.864 61.235 62.100 -0.001 0.000 1.001 105 T CB 0.372 69.239 68.868 -0.001 0.000 1.673 105 T HN 0.200 nan 8.240 nan 0.000 0.498 106 N N 0.720 119.418 118.700 -0.003 0.000 1.227 106 N HA -0.213 4.527 4.740 0.000 0.000 0.098 106 N C 1.348 176.855 175.510 -0.005 0.000 0.781 106 N CA 2.599 55.647 53.050 -0.004 0.000 0.828 106 N CB -1.632 36.853 38.487 -0.004 0.000 0.924 106 N HN 2.419 nan 8.380 nan 0.000 0.694 107 A N -2.577 120.240 122.820 -0.006 0.000 2.861 107 A HA -0.316 4.004 4.320 0.000 0.000 0.261 107 A C 1.477 179.055 177.584 -0.010 0.000 1.351 107 A CA 2.235 54.266 52.037 -0.009 0.000 0.904 107 A CB -1.537 17.458 19.000 -0.009 0.000 1.076 107 A HN 0.561 nan 8.150 nan 0.000 0.729 108 R N -0.260 120.235 120.500 -0.008 0.000 2.127 108 R HA -0.058 4.282 4.340 0.000 0.000 0.238 108 R C 2.226 178.521 176.300 -0.009 0.000 1.134 108 R CA 2.052 58.147 56.100 -0.008 0.000 0.975 108 R CB -1.240 29.056 30.300 -0.006 0.000 0.865 108 R HN 0.760 nan 8.270 nan 0.000 0.447 109 T N -0.033 114.515 114.554 -0.009 0.000 2.699 109 T HA -0.180 4.170 4.350 0.000 0.000 0.268 109 T C 1.778 176.472 174.700 -0.010 0.000 1.036 109 T CA 1.584 63.679 62.100 -0.008 0.000 1.147 109 T CB -0.125 68.739 68.868 -0.007 0.000 0.862 109 T HN 0.269 nan 8.240 nan 0.000 0.446 110 R N 0.242 120.733 120.500 -0.016 0.000 2.223 110 R HA 0.165 4.505 4.340 0.000 0.000 0.198 110 R C 2.290 178.578 176.300 -0.020 0.000 0.984 110 R CA 0.447 56.534 56.100 -0.022 0.000 1.018 110 R CB 0.155 30.432 30.300 -0.038 0.000 0.945 110 R HN 0.335 nan 8.270 nan 0.000 0.479 111 K N -0.170 120.220 120.400 -0.016 0.000 2.305 111 K HA 0.106 4.426 4.320 0.000 0.000 0.199 111 K C 0.892 177.486 176.600 -0.011 0.000 1.047 111 K CA 0.658 56.937 56.287 -0.014 0.000 0.976 111 K CB 0.525 33.018 32.500 -0.012 0.000 0.765 111 K HN 0.256 nan 8.250 nan 0.000 0.474 112 G N 2.023 110.818 108.800 -0.009 0.000 2.545 112 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 112 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 112 G C -2.699 172.197 174.900 -0.007 0.000 1.314 112 G CA -0.772 44.324 45.100 -0.008 0.000 0.906 112 G HN 0.014 nan 8.290 nan 0.000 0.563 113 P HA 0.327 nan 4.420 nan 0.000 0.272 113 P C 0.145 177.442 177.300 -0.005 0.000 1.230 113 P CA -0.095 63.002 63.100 -0.006 0.000 0.788 113 P CB 0.435 32.132 31.700 -0.005 0.000 0.949 114 R N 1.063 121.560 120.500 -0.005 0.000 2.738 114 R HA 0.126 4.466 4.340 0.000 0.000 0.268 114 R C 0.925 177.222 176.300 -0.004 0.000 1.062 114 R CA 0.108 56.205 56.100 -0.004 0.000 1.158 114 R CB 0.196 30.493 30.300 -0.004 0.000 1.046 114 R HN 0.392 nan 8.270 nan 0.000 0.493 115 K N 0.162 120.560 120.400 -0.004 0.000 2.477 115 K HA 0.128 4.448 4.320 0.000 0.000 0.208 115 K C 0.092 176.689 176.600 -0.004 0.000 1.117 115 K CA 0.214 56.498 56.287 -0.004 0.000 1.039 115 K CB 0.911 33.409 32.500 -0.005 0.000 0.937 115 K HN 0.821 nan 8.250 nan 0.000 0.570 116 T N -0.091 114.461 114.554 -0.003 0.000 13.896 116 T HA -0.311 4.039 4.350 0.000 0.000 0.419 116 T C -0.245 174.454 174.700 -0.003 0.000 1.441 116 T CA 1.218 63.317 62.100 -0.003 0.000 2.340 116 T CB -1.279 67.587 68.868 -0.003 0.000 2.773 116 T HN 0.162 nan 8.240 nan 0.000 0.398 117 V N 0.579 120.491 119.914 -0.003 0.000 3.548 117 V HA 0.224 4.344 4.120 0.000 0.000 0.496 117 V C -0.023 176.070 176.094 -0.002 0.000 0.682 117 V CA 0.953 63.251 62.300 -0.003 0.000 2.033 117 V CB -1.995 29.826 31.823 -0.003 0.000 2.463 117 V HN 2.458 nan 8.190 nan 0.000 0.506 118 A N 0.000 122.819 122.820 -0.002 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 118 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486