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 1n33_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 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 0.229 120.742 120.500 0.022 0.000 2.481 3 R HA 0.412 4.752 4.340 -0.000 0.000 0.396 3 R C 0.365 176.686 176.300 0.034 0.000 0.950 3 R CA 0.214 56.329 56.100 0.026 0.000 1.095 3 R CB -0.401 29.911 30.300 0.021 0.000 1.472 3 R HN 0.597 nan 8.270 nan 0.000 0.628 4 I N 1.179 121.774 120.570 0.041 0.000 3.723 4 I HA -0.382 3.788 4.170 -0.000 0.000 0.144 4 I C 1.540 177.691 176.117 0.056 0.000 0.782 4 I CA 1.784 63.116 61.300 0.053 0.000 1.056 4 I CB -0.729 37.311 38.000 0.066 0.000 0.826 4 I HN 0.357 nan 8.210 nan 0.000 0.322 5 A N 0.681 123.542 122.820 0.068 0.000 2.433 5 A HA 0.324 4.644 4.320 -0.000 0.000 0.250 5 A C 0.873 178.488 177.584 0.052 0.000 1.113 5 A CA 0.196 52.275 52.037 0.070 0.000 0.794 5 A CB -0.710 18.342 19.000 0.086 0.000 1.067 5 A HN 0.670 nan 8.150 nan 0.000 0.510 6 G N -0.447 108.380 108.800 0.045 0.000 2.093 6 G HA2 0.452 4.412 3.960 -0.000 0.000 0.257 6 G HA3 0.452 4.412 3.960 -0.000 0.000 0.257 6 G C 0.499 175.414 174.900 0.024 0.000 1.004 6 G CA 0.580 45.696 45.100 0.028 0.000 0.949 6 G HN 2.387 nan 8.290 nan 0.000 0.400 7 V N -0.834 119.093 119.914 0.021 0.000 5.849 7 V HA -0.192 3.928 4.120 -0.000 0.000 0.215 7 V C -0.090 176.021 176.094 0.028 0.000 0.710 7 V CA 1.006 63.318 62.300 0.019 0.000 0.745 7 V CB -1.518 30.311 31.823 0.010 0.000 0.802 7 V HN 0.789 nan 8.190 nan 0.000 0.412 8 E N 4.268 124.489 120.200 0.034 0.000 2.264 8 E HA 0.888 5.238 4.350 -0.000 0.000 0.260 8 E C 0.191 176.811 176.600 0.034 0.000 0.961 8 E CA -0.468 55.959 56.400 0.045 0.000 0.834 8 E CB 2.090 31.823 29.700 0.055 0.000 1.230 8 E HN 1.006 nan 8.360 nan 0.000 0.412 9 I N -2.286 118.306 120.570 0.036 0.000 2.727 9 I HA 0.164 4.334 4.170 -0.000 0.000 0.319 9 I C -2.515 173.596 176.117 -0.010 0.000 1.510 9 I CA -1.359 59.950 61.300 0.016 0.000 0.795 9 I CB -0.018 37.994 38.000 0.020 0.000 1.827 9 I HN 0.097 nan 8.210 nan 0.000 0.624 10 P HA 0.595 nan 4.420 nan 0.000 0.279 10 P C -0.540 176.696 177.300 -0.107 0.000 1.239 10 P CA -0.105 62.915 63.100 -0.134 0.000 0.789 10 P CB 1.967 33.574 31.700 -0.155 0.000 0.933 11 R N 2.207 122.629 120.500 -0.130 0.000 2.687 11 R HA 0.209 4.549 4.340 -0.000 0.000 0.265 11 R C 0.051 176.304 176.300 -0.079 0.000 1.048 11 R CA -0.426 55.625 56.100 -0.082 0.000 0.884 11 R CB 0.640 30.911 30.300 -0.047 0.000 1.258 11 R HN 0.539 nan 8.270 nan 0.000 0.469 12 N N 0.320 118.986 118.700 -0.056 0.000 2.946 12 N HA -0.155 4.585 4.740 -0.000 0.000 0.207 12 N C -0.864 174.616 175.510 -0.050 0.000 0.906 12 N CA 1.762 54.786 53.050 -0.043 0.000 1.035 12 N CB -0.261 38.204 38.487 -0.036 0.000 0.998 12 N HN 0.588 nan 8.380 nan 0.000 0.595 13 K N 1.082 121.434 120.400 -0.079 0.000 2.520 13 K HA 0.340 4.660 4.320 -0.000 0.000 0.256 13 K C 0.624 177.189 176.600 -0.059 0.000 1.033 13 K CA -0.455 55.785 56.287 -0.078 0.000 1.007 13 K CB 0.582 32.997 32.500 -0.141 0.000 1.330 13 K HN 0.177 nan 8.250 nan 0.000 0.507 14 R N -0.508 119.965 120.500 -0.045 0.000 2.652 14 R HA 0.087 4.427 4.340 -0.000 0.000 0.271 14 R C 1.261 177.544 176.300 -0.029 0.000 1.129 14 R CA 0.093 56.179 56.100 -0.023 0.000 1.200 14 R CB 0.430 30.727 30.300 -0.005 0.000 1.146 14 R HN 0.263 nan 8.270 nan 0.000 0.581 15 V N 0.672 120.581 119.914 -0.007 0.000 2.492 15 V HA -0.105 4.015 4.120 -0.000 0.000 0.241 15 V C 1.324 177.431 176.094 0.022 0.000 1.041 15 V CA 1.455 63.756 62.300 0.002 0.000 1.057 15 V CB -0.507 31.325 31.823 0.016 0.000 0.711 15 V HN 0.939 nan 8.190 nan 0.000 0.468 16 D N 0.406 120.825 120.400 0.031 0.000 2.403 16 D HA -0.105 4.535 4.640 -0.000 0.000 0.227 16 D C 1.605 177.934 176.300 0.050 0.000 0.995 16 D CA 0.874 54.901 54.000 0.045 0.000 0.928 16 D CB 0.166 40.991 40.800 0.042 0.000 0.887 16 D HN 0.391 nan 8.370 nan 0.000 0.529 17 V N 0.328 120.266 119.914 0.041 0.000 3.013 17 V HA 0.154 4.274 4.120 -0.000 0.000 0.238 17 V C 2.565 178.702 176.094 0.072 0.000 1.161 17 V CA 0.780 63.121 62.300 0.069 0.000 1.170 17 V CB 0.235 32.087 31.823 0.048 0.000 0.917 17 V HN 0.288 nan 8.190 nan 0.000 0.478 18 A N -0.045 122.748 122.820 -0.045 0.000 1.930 18 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 18 A C 2.123 179.706 177.584 -0.001 0.000 1.175 18 A CA 1.479 53.415 52.037 -0.168 0.000 0.627 18 A CB -0.475 18.428 19.000 -0.163 0.000 0.815 18 A HN 0.459 nan 8.150 nan 0.000 0.443 19 L N -0.524 120.731 121.223 0.054 0.000 2.131 19 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 19 L C 2.732 179.678 176.870 0.127 0.000 1.092 19 L CA 1.639 56.532 54.840 0.087 0.000 0.759 19 L CB -0.778 41.332 42.059 0.086 0.000 0.903 19 L HN 0.372 nan 8.230 nan 0.000 0.435 20 T N -1.130 113.521 114.554 0.162 0.000 2.685 20 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 20 T C 1.443 176.259 174.700 0.194 0.000 1.034 20 T CA 1.449 63.644 62.100 0.158 0.000 1.149 20 T CB -0.456 68.523 68.868 0.185 0.000 0.860 20 T HN 0.228 nan 8.240 nan 0.000 0.449 21 Y N 1.114 121.419 120.300 0.008 0.000 2.738 21 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 21 Y C 1.046 176.968 175.900 0.035 0.000 1.156 21 Y CA -0.536 57.576 58.100 0.020 0.000 1.410 21 Y CB -1.307 37.166 38.460 0.020 0.000 0.966 21 Y HN 0.316 nan 8.280 nan 0.000 0.568 22 I N -1.950 118.716 120.570 0.160 0.000 2.677 22 I HA -0.012 4.158 4.170 -0.000 0.000 0.305 22 I C 1.175 177.356 176.117 0.107 0.000 0.988 22 I CA -0.828 60.546 61.300 0.124 0.000 1.260 22 I CB 0.778 38.835 38.000 0.095 0.000 1.410 22 I HN -0.119 nan 8.210 nan 0.000 0.523 23 Y N 3.481 123.765 120.300 -0.026 0.000 2.079 23 Y HA -0.103 4.447 4.550 -0.000 0.000 0.267 23 Y C 2.168 178.013 175.900 -0.092 0.000 1.104 23 Y CA 1.907 59.975 58.100 -0.052 0.000 1.086 23 Y CB -0.738 37.699 38.460 -0.038 0.000 0.989 23 Y HN 0.597 nan 8.280 nan 0.000 0.477 24 G N 0.451 109.196 108.800 -0.091 0.000 3.186 24 G HA2 0.135 4.095 3.960 -0.000 0.000 0.214 24 G HA3 0.135 4.095 3.960 -0.000 0.000 0.214 24 G C -0.045 174.630 174.900 -0.375 0.000 1.222 24 G CA 0.051 44.984 45.100 -0.278 0.000 0.921 24 G HN 0.103 nan 8.290 nan 0.000 0.504 25 I N 0.474 120.891 120.570 -0.256 0.000 2.474 25 I HA 0.635 4.805 4.170 -0.000 0.000 0.294 25 I C 0.530 176.541 176.117 -0.178 0.000 1.005 25 I CA -0.721 60.431 61.300 -0.246 0.000 1.113 25 I CB 1.222 39.163 38.000 -0.098 0.000 1.289 25 I HN 0.055 nan 8.210 nan 0.000 0.436 26 G N 4.588 113.283 108.800 -0.176 0.000 2.866 26 G HA2 0.350 4.310 3.960 -0.000 0.000 0.289 26 G HA3 0.350 4.310 3.960 -0.000 0.000 0.289 26 G C 0.187 175.048 174.900 -0.065 0.000 1.396 26 G CA -0.391 44.641 45.100 -0.114 0.000 0.848 26 G HN 0.399 nan 8.290 nan 0.000 0.515 27 K N -0.283 120.094 120.400 -0.038 0.000 2.589 27 K HA -0.021 4.299 4.320 -0.000 0.000 0.195 27 K C 1.786 178.382 176.600 -0.008 0.000 1.040 27 K CA 1.028 57.309 56.287 -0.009 0.000 0.950 27 K CB 0.032 32.529 32.500 -0.005 0.000 0.781 27 K HN 0.427 nan 8.250 nan 0.000 0.486 28 A N 0.576 123.376 122.820 -0.034 0.000 1.963 28 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 28 A C 1.783 179.370 177.584 0.004 0.000 1.380 28 A CA -0.034 51.992 52.037 -0.018 0.000 0.690 28 A CB -0.097 18.876 19.000 -0.044 0.000 1.060 28 A HN 0.131 nan 8.150 nan 0.000 0.498 29 R N 0.444 120.893 120.500 -0.084 0.000 2.377 29 R HA 0.038 4.378 4.340 -0.000 0.000 0.207 29 R C 1.684 178.055 176.300 0.118 0.000 1.075 29 R CA 0.493 56.544 56.100 -0.081 0.000 1.035 29 R CB -0.339 29.535 30.300 -0.711 0.000 0.857 29 R HN 0.549 nan 8.270 nan 0.000 0.475 30 A N 1.512 124.382 122.820 0.083 0.000 1.903 30 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 30 A C 1.646 179.324 177.584 0.155 0.000 1.387 30 A CA 0.559 52.668 52.037 0.121 0.000 0.604 30 A CB -0.309 18.734 19.000 0.071 0.000 1.043 30 A HN 0.086 nan 8.150 nan 0.000 0.481 31 K N -0.263 120.202 120.400 0.108 0.000 2.169 31 K HA -0.326 3.994 4.320 -0.000 0.000 0.213 31 K C 2.043 178.724 176.600 0.135 0.000 1.050 31 K CA 2.266 58.613 56.287 0.100 0.000 0.935 31 K CB -0.268 32.276 32.500 0.073 0.000 0.722 31 K HN 0.695 nan 8.250 nan 0.000 0.468 32 E N 0.060 120.373 120.200 0.188 0.000 2.005 32 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 32 E C 1.986 178.767 176.600 0.301 0.000 1.010 32 E CA 1.374 57.920 56.400 0.244 0.000 0.825 32 E CB -0.159 29.750 29.700 0.349 0.000 0.769 32 E HN 0.367 nan 8.360 nan 0.000 0.456 33 A N 0.874 123.969 122.820 0.459 0.000 1.978 33 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 33 A C 2.125 179.863 177.584 0.256 0.000 1.170 33 A CA 1.088 53.454 52.037 0.547 0.000 0.636 33 A CB -0.558 18.749 19.000 0.512 0.000 0.810 33 A HN 0.387 nan 8.150 nan 0.000 0.448 34 L N -1.509 119.821 121.223 0.179 0.000 2.627 34 L HA 0.019 4.359 4.340 -0.000 0.000 0.233 34 L C 1.989 178.894 176.870 0.058 0.000 1.144 34 L CA 0.554 55.455 54.840 0.101 0.000 0.892 34 L CB -0.000 42.110 42.059 0.086 0.000 1.039 34 L HN 0.384 nan 8.230 nan 0.000 0.442 35 E N -0.634 119.598 120.200 0.052 0.000 2.520 35 E HA 0.023 4.373 4.350 -0.000 0.000 0.201 35 E C 1.536 178.102 176.600 -0.057 0.000 0.894 35 E CA 0.228 56.633 56.400 0.009 0.000 1.161 35 E CB 0.346 30.064 29.700 0.029 0.000 1.137 35 E HN -0.104 nan 8.360 nan 0.000 0.510 36 K N 0.337 120.673 120.400 -0.106 0.000 2.589 36 K HA 0.011 4.331 4.320 -0.000 0.000 0.195 36 K C 0.154 176.519 176.600 -0.390 0.000 1.040 36 K CA 1.057 57.154 56.287 -0.317 0.000 0.950 36 K CB 0.060 32.191 32.500 -0.615 0.000 0.781 36 K HN 0.111 nan 8.250 nan 0.000 0.486 37 T N -0.822 113.610 114.554 -0.204 0.000 3.488 37 T HA 0.115 4.465 4.350 -0.000 0.000 0.312 37 T C 0.223 174.890 174.700 -0.056 0.000 0.931 37 T CA -0.083 61.934 62.100 -0.137 0.000 0.982 37 T CB 0.940 69.761 68.868 -0.078 0.000 1.198 37 T HN 0.296 nan 8.240 nan 0.000 0.545 38 G N 2.390 111.162 108.800 -0.047 0.000 2.580 38 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.289 38 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.289 38 G C -0.368 174.528 174.900 -0.007 0.000 0.118 38 G CA 0.320 45.408 45.100 -0.021 0.000 1.158 38 G HN 0.647 nan 8.290 nan 0.000 0.544 39 I N 1.429 122.003 120.570 0.007 0.000 2.644 39 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 39 I C 0.301 176.427 176.117 0.015 0.000 1.180 39 I CA -0.947 60.360 61.300 0.012 0.000 1.040 39 I CB 2.154 40.168 38.000 0.023 0.000 1.255 39 I HN 0.608 nan 8.210 nan 0.000 0.422 40 N N 7.355 126.061 118.700 0.011 0.000 2.418 40 N HA 0.028 4.768 4.740 -0.000 0.000 0.277 40 N C -1.807 173.712 175.510 0.015 0.000 1.317 40 N CA -0.933 52.123 53.050 0.011 0.000 0.922 40 N CB 0.963 39.454 38.487 0.007 0.000 1.194 40 N HN 0.288 nan 8.380 nan 0.000 0.485 41 P HA -0.201 nan 4.420 nan 0.000 0.214 41 P C 0.127 177.438 177.300 0.018 0.000 1.169 41 P CA 1.272 64.387 63.100 0.024 0.000 0.908 41 P CB 0.056 31.772 31.700 0.027 0.000 0.791 42 A N -0.168 122.661 122.820 0.014 0.000 2.863 42 A HA 0.194 4.514 4.320 -0.000 0.000 0.246 42 A C 0.352 177.940 177.584 0.006 0.000 1.772 42 A CA 0.430 52.473 52.037 0.010 0.000 1.456 42 A CB -1.774 17.232 19.000 0.009 0.000 0.930 42 A HN 0.304 nan 8.150 nan 0.000 0.630 43 T N -1.210 113.347 114.554 0.006 0.000 2.807 43 T HA 0.568 4.918 4.350 -0.000 0.000 0.279 43 T C -0.151 174.547 174.700 -0.003 0.000 0.993 43 T CA -1.096 61.006 62.100 0.002 0.000 0.970 43 T CB 1.258 70.129 68.868 0.004 0.000 0.950 43 T HN 0.354 nan 8.240 nan 0.000 0.441 44 R N 2.942 123.438 120.500 -0.007 0.000 2.484 44 R HA 0.113 4.453 4.340 -0.000 0.000 0.293 44 R C 1.339 177.630 176.300 -0.015 0.000 1.023 44 R CA -0.379 55.713 56.100 -0.014 0.000 1.037 44 R CB -0.354 29.938 30.300 -0.013 0.000 0.951 44 R HN 0.607 nan 8.270 nan 0.000 0.418 45 V N 3.049 122.949 119.914 -0.023 0.000 2.546 45 V HA -0.318 3.802 4.120 -0.000 0.000 0.254 45 V C 2.397 178.481 176.094 -0.016 0.000 1.076 45 V CA 2.284 64.572 62.300 -0.020 0.000 1.087 45 V CB -0.579 31.224 31.823 -0.034 0.000 0.674 45 V HN 0.660 nan 8.190 nan 0.000 0.470 46 K N 1.307 121.696 120.400 -0.019 0.000 2.063 46 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 46 K C 1.123 177.718 176.600 -0.008 0.000 1.048 46 K CA 1.891 58.170 56.287 -0.014 0.000 0.928 46 K CB -0.561 31.931 32.500 -0.014 0.000 0.713 46 K HN 0.469 nan 8.250 nan 0.000 0.442 47 D N 1.032 121.428 120.400 -0.007 0.000 2.870 47 D HA 0.059 4.699 4.640 -0.000 0.000 0.241 47 D C -0.307 175.993 176.300 -0.001 0.000 1.234 47 D CA 0.083 54.081 54.000 -0.003 0.000 0.844 47 D CB -0.097 40.701 40.800 -0.003 0.000 1.051 47 D HN 0.210 nan 8.370 nan 0.000 0.469 48 L N 0.297 121.520 121.223 -0.001 0.000 2.343 48 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 48 L C 0.589 177.461 176.870 0.004 0.000 1.056 48 L CA -0.397 54.445 54.840 0.003 0.000 0.804 48 L CB 1.714 43.776 42.059 0.005 0.000 1.203 48 L HN -0.167 nan 8.230 nan 0.000 0.440 49 T N 1.176 115.733 114.554 0.006 0.000 2.761 49 T HA 0.012 4.362 4.350 -0.000 0.000 0.296 49 T C 0.922 175.627 174.700 0.007 0.000 0.934 49 T CA -0.254 61.849 62.100 0.005 0.000 1.091 49 T CB 1.101 69.972 68.868 0.004 0.000 0.896 49 T HN 0.527 nan 8.240 nan 0.000 0.515 50 E N 2.931 123.134 120.200 0.006 0.000 2.448 50 E HA -0.135 4.215 4.350 -0.000 0.000 0.203 50 E C 1.812 178.417 176.600 0.008 0.000 1.046 50 E CA 1.195 57.599 56.400 0.007 0.000 0.871 50 E CB -0.210 29.493 29.700 0.005 0.000 0.790 50 E HN 0.751 nan 8.360 nan 0.000 0.545 51 A N 0.049 122.873 122.820 0.006 0.000 1.911 51 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 51 A C 1.945 179.534 177.584 0.008 0.000 1.189 51 A CA 0.953 52.993 52.037 0.005 0.000 0.639 51 A CB -0.165 18.836 19.000 0.002 0.000 0.839 51 A HN 0.266 nan 8.150 nan 0.000 0.449 52 E N -0.045 120.160 120.200 0.009 0.000 2.112 52 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 52 E C 1.822 178.436 176.600 0.024 0.000 0.979 52 E CA 1.002 57.410 56.400 0.014 0.000 0.814 52 E CB -0.170 29.538 29.700 0.013 0.000 0.762 52 E HN 0.331 nan 8.360 nan 0.000 0.460 53 V N 1.309 121.236 119.914 0.023 0.000 2.568 53 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 53 V C 2.210 178.324 176.094 0.034 0.000 1.072 53 V CA 1.225 63.542 62.300 0.029 0.000 1.084 53 V CB -0.382 31.454 31.823 0.021 0.000 0.676 53 V HN 0.129 nan 8.190 nan 0.000 0.469 54 V N 0.188 120.118 119.914 0.027 0.000 2.302 54 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 54 V C 2.510 178.625 176.094 0.035 0.000 1.036 54 V CA 1.852 64.169 62.300 0.027 0.000 1.020 54 V CB -0.759 31.075 31.823 0.017 0.000 0.657 54 V HN 0.479 nan 8.190 nan 0.000 0.453 55 R N 0.195 120.712 120.500 0.028 0.000 2.081 55 R HA -0.158 4.181 4.340 -0.000 0.000 0.235 55 R C 2.261 178.604 176.300 0.072 0.000 1.131 55 R CA 1.560 57.677 56.100 0.029 0.000 0.960 55 R CB -0.762 29.538 30.300 0.001 0.000 0.856 55 R HN 0.383 nan 8.270 nan 0.000 0.436 56 L N 1.487 122.758 121.223 0.080 0.000 2.017 56 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 56 L C 2.509 179.460 176.870 0.134 0.000 1.073 56 L CA 1.726 56.643 54.840 0.128 0.000 0.745 56 L CB -0.474 41.643 42.059 0.098 0.000 0.894 56 L HN 0.039 nan 8.230 nan 0.000 0.432 57 R N -0.658 119.895 120.500 0.090 0.000 2.075 57 R HA -0.151 4.189 4.340 -0.000 0.000 0.230 57 R C 2.136 178.479 176.300 0.072 0.000 1.140 57 R CA 1.593 57.738 56.100 0.074 0.000 0.928 57 R CB -0.296 30.035 30.300 0.053 0.000 0.834 57 R HN 0.353 nan 8.270 nan 0.000 0.429 58 E N 0.072 120.312 120.200 0.066 0.000 2.147 58 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 58 E C 1.674 178.324 176.600 0.083 0.000 1.005 58 E CA 1.338 57.773 56.400 0.058 0.000 0.810 58 E CB -0.632 29.095 29.700 0.046 0.000 0.736 58 E HN 0.433 nan 8.360 nan 0.000 0.460 59 Y N 1.729 121.996 120.300 -0.056 0.000 2.113 59 Y HA -0.208 4.342 4.550 -0.000 0.000 0.269 59 Y C 2.472 178.274 175.900 -0.162 0.000 1.098 59 Y CA 1.137 59.163 58.100 -0.124 0.000 1.083 59 Y CB -0.913 37.475 38.460 -0.120 0.000 0.997 59 Y HN -0.192 nan 8.280 nan 0.000 0.476 60 V N 1.472 121.208 119.914 -0.297 0.000 2.277 60 V HA -0.379 3.741 4.120 -0.000 0.000 0.253 60 V C 2.511 178.585 176.094 -0.034 0.000 1.067 60 V CA 2.462 64.623 62.300 -0.230 0.000 1.047 60 V CB -0.711 31.183 31.823 0.118 0.000 0.649 60 V HN 0.496 nan 8.190 nan 0.000 0.447 61 E N 0.064 120.269 120.200 0.008 0.000 2.017 61 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 61 E C 1.164 177.766 176.600 0.004 0.000 0.997 61 E CA 1.181 57.603 56.400 0.037 0.000 0.804 61 E CB -0.294 29.429 29.700 0.038 0.000 0.757 61 E HN 0.675 nan 8.360 nan 0.000 0.448 62 N N 0.070 118.750 118.700 -0.034 0.000 3.301 62 N HA 0.055 4.795 4.740 -0.000 0.000 0.289 62 N C 0.058 175.494 175.510 -0.123 0.000 1.343 62 N CA -0.022 53.001 53.050 -0.044 0.000 1.136 62 N CB 0.705 39.184 38.487 -0.013 0.000 1.402 62 N HN -0.037 nan 8.380 nan 0.000 0.516 63 T N -1.077 113.333 114.554 -0.239 0.000 3.286 63 T HA 0.115 4.465 4.350 -0.000 0.000 0.271 63 T C -1.000 173.379 174.700 -0.535 0.000 0.847 63 T CA -0.061 61.741 62.100 -0.497 0.000 0.826 63 T CB 0.253 68.496 68.868 -1.042 0.000 1.250 63 T HN 0.268 nan 8.240 nan 0.000 0.686 64 W N 1.067 122.304 121.300 -0.105 0.000 3.179 64 W HA 0.613 5.273 4.660 -0.000 0.000 0.372 64 W C -0.677 175.820 176.519 -0.037 0.000 1.137 64 W CA -0.812 56.488 57.345 -0.074 0.000 1.100 64 W CB 1.105 30.506 29.460 -0.099 0.000 1.503 64 W HN -0.109 nan 8.180 nan 0.000 0.601 65 K N 2.244 122.808 120.400 0.274 0.000 2.624 65 K HA 0.381 4.701 4.320 -0.000 0.000 0.200 65 K C -1.120 175.550 176.600 0.117 0.000 1.036 65 K CA -0.139 56.236 56.287 0.146 0.000 1.029 65 K CB -0.279 32.284 32.500 0.104 0.000 1.317 65 K HN 0.235 nan 8.250 nan 0.000 0.555 66 L N -0.588 120.715 121.223 0.133 0.000 2.299 66 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 66 L C 0.658 177.632 176.870 0.173 0.000 1.012 66 L CA -0.756 54.165 54.840 0.136 0.000 0.816 66 L CB 0.128 42.243 42.059 0.094 0.000 1.355 66 L HN 0.335 nan 8.230 nan 0.000 0.457 67 E N 0.196 120.553 120.200 0.262 0.000 3.708 67 E HA -0.312 4.038 4.350 -0.000 0.000 0.258 67 E C 1.317 177.887 176.600 -0.049 0.000 1.518 67 E CA 1.358 57.813 56.400 0.092 0.000 2.318 67 E CB -1.219 28.511 29.700 0.050 0.000 2.071 67 E HN 1.014 nan 8.360 nan 0.000 0.451 68 G N 0.786 109.519 108.800 -0.112 0.000 2.869 68 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.240 68 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.240 68 G C 1.309 176.174 174.900 -0.057 0.000 1.143 68 G CA 2.019 47.055 45.100 -0.106 0.000 0.749 68 G HN 0.660 nan 8.290 nan 0.000 0.646 69 E N -0.066 120.133 120.200 -0.003 0.000 2.209 69 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 69 E C 2.467 179.095 176.600 0.046 0.000 0.993 69 E CA 0.743 57.155 56.400 0.020 0.000 0.819 69 E CB -0.159 29.562 29.700 0.035 0.000 0.745 69 E HN 0.556 nan 8.360 nan 0.000 0.477 70 L N 0.334 121.613 121.223 0.093 0.000 2.007 70 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 70 L C 2.541 179.516 176.870 0.175 0.000 1.073 70 L CA 1.063 56.005 54.840 0.169 0.000 0.744 70 L CB -0.202 42.053 42.059 0.327 0.000 0.898 70 L HN 0.079 nan 8.230 nan 0.000 0.435 71 R N -0.187 120.394 120.500 0.134 0.000 2.204 71 R HA -0.246 4.094 4.340 -0.000 0.000 0.253 71 R C 2.056 178.368 176.300 0.020 0.000 1.172 71 R CA 1.433 57.554 56.100 0.034 0.000 0.994 71 R CB -0.502 29.643 30.300 -0.259 0.000 0.874 71 R HN 0.502 nan 8.270 nan 0.000 0.462 72 A N 0.460 123.284 122.820 0.007 0.000 1.935 72 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 72 A C 1.999 179.589 177.584 0.011 0.000 1.178 72 A CA 0.800 52.836 52.037 -0.001 0.000 0.640 72 A CB -0.189 18.806 19.000 -0.008 0.000 0.825 72 A HN 0.363 nan 8.150 nan 0.000 0.447 73 E N 0.138 120.355 120.200 0.028 0.000 2.007 73 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 73 E C 1.929 178.538 176.600 0.015 0.000 0.999 73 E CA 1.710 58.123 56.400 0.023 0.000 0.811 73 E CB -0.206 29.514 29.700 0.033 0.000 0.762 73 E HN 0.246 nan 8.360 nan 0.000 0.450 74 V N 1.712 121.643 119.914 0.029 0.000 2.220 74 V HA -0.375 3.745 4.120 -0.000 0.000 0.250 74 V C 2.560 178.645 176.094 -0.016 0.000 1.056 74 V CA 2.300 64.608 62.300 0.013 0.000 1.016 74 V CB -1.157 30.688 31.823 0.037 0.000 0.639 74 V HN 0.532 nan 8.190 nan 0.000 0.446 75 A N -0.270 122.542 122.820 -0.014 0.000 1.997 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 75 A C 2.357 179.910 177.584 -0.051 0.000 1.172 75 A CA 2.501 54.512 52.037 -0.044 0.000 0.645 75 A CB -0.788 18.193 19.000 -0.031 0.000 0.813 75 A HN 0.704 nan 8.150 nan 0.000 0.454 76 A N -0.064 122.738 122.820 -0.029 0.000 1.930 76 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 76 A C 1.958 179.524 177.584 -0.030 0.000 1.175 76 A CA 1.469 53.491 52.037 -0.025 0.000 0.627 76 A CB -0.495 18.498 19.000 -0.010 0.000 0.815 76 A HN 0.589 nan 8.150 nan 0.000 0.443 77 N N 0.182 118.864 118.700 -0.029 0.000 2.142 77 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 77 N C 1.756 177.235 175.510 -0.051 0.000 1.023 77 N CA 1.449 54.484 53.050 -0.024 0.000 0.852 77 N CB -0.335 38.146 38.487 -0.011 0.000 0.998 77 N HN 0.533 nan 8.380 nan 0.000 0.424 78 I N 1.520 122.023 120.570 -0.111 0.000 2.113 78 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 78 I C 2.563 178.589 176.117 -0.152 0.000 1.070 78 I CA 1.051 62.209 61.300 -0.236 0.000 1.332 78 I CB -0.275 37.465 38.000 -0.434 0.000 1.044 78 I HN 0.045 nan 8.210 nan 0.000 0.402 79 K N 1.210 121.541 120.400 -0.115 0.000 2.173 79 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 79 K C 2.195 178.772 176.600 -0.040 0.000 1.046 79 K CA 1.622 57.868 56.287 -0.068 0.000 0.929 79 K CB -0.282 32.187 32.500 -0.051 0.000 0.720 79 K HN 0.280 nan 8.250 nan 0.000 0.453 80 R N 0.449 120.929 120.500 -0.033 0.000 2.055 80 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 80 R C 2.568 178.867 176.300 -0.002 0.000 1.143 80 R CA 1.006 57.099 56.100 -0.012 0.000 0.945 80 R CB -0.420 29.876 30.300 -0.007 0.000 0.841 80 R HN 0.152 nan 8.270 nan 0.000 0.429 81 L N 0.623 121.847 121.223 0.000 0.000 2.103 81 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 81 L C 2.666 179.557 176.870 0.035 0.000 1.080 81 L CA 1.700 56.559 54.840 0.032 0.000 0.764 81 L CB -0.342 41.756 42.059 0.065 0.000 0.890 81 L HN 0.433 nan 8.230 nan 0.000 0.435 82 M N -1.021 118.587 119.600 0.013 0.000 2.073 82 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 82 M C 1.876 178.184 176.300 0.013 0.000 1.079 82 M CA 1.599 56.907 55.300 0.015 0.000 1.131 82 M CB -0.676 31.922 32.600 -0.002 0.000 1.316 82 M HN 0.190 nan 8.290 nan 0.000 0.415 83 D N 1.385 121.788 120.400 0.005 0.000 2.263 83 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 83 D C 0.793 177.100 176.300 0.012 0.000 1.013 83 D CA 1.366 55.369 54.000 0.006 0.000 0.892 83 D CB -0.560 40.242 40.800 0.003 0.000 0.909 83 D HN 0.455 nan 8.370 nan 0.000 0.449 84 I N -3.021 117.560 120.570 0.018 0.000 2.498 84 I HA 0.427 4.597 4.170 -0.000 0.000 0.301 84 I C 1.292 177.427 176.117 0.030 0.000 0.984 84 I CA -0.848 60.465 61.300 0.023 0.000 1.204 84 I CB 1.704 39.719 38.000 0.025 0.000 1.362 84 I HN -0.236 nan 8.210 nan 0.000 0.471 85 G N 4.371 113.190 108.800 0.031 0.000 3.286 85 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.213 85 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.213 85 G C 0.450 175.386 174.900 0.059 0.000 1.274 85 G CA -0.242 44.882 45.100 0.040 0.000 1.218 85 G HN 0.771 nan 8.290 nan 0.000 0.504 86 C N 0.133 119.470 119.300 0.062 0.000 2.648 86 C HA 0.184 4.644 4.460 -0.000 0.000 0.419 86 C C 1.910 176.971 174.990 0.118 0.000 1.352 86 C CA -0.876 58.197 59.018 0.090 0.000 1.816 86 C CB -0.655 27.133 27.740 0.080 0.000 2.598 86 C HN 0.633 nan 8.230 nan 0.000 0.598 87 Y N 4.813 125.122 120.300 0.014 0.000 2.040 87 Y HA -0.237 4.313 4.550 -0.000 0.000 0.275 87 Y C 2.457 178.360 175.900 0.005 0.000 1.171 87 Y CA 2.675 60.778 58.100 0.005 0.000 1.123 87 Y CB -0.254 38.205 38.460 -0.002 0.000 0.963 87 Y HN 0.788 nan 8.280 nan 0.000 0.493 88 R N -0.723 119.841 120.500 0.106 0.000 2.083 88 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 88 R C 2.561 178.883 176.300 0.037 0.000 1.137 88 R CA 1.305 57.411 56.100 0.009 0.000 0.951 88 R CB -1.227 29.129 30.300 0.094 0.000 0.851 88 R HN 0.512 nan 8.270 nan 0.000 0.434 89 G N 0.803 109.657 108.800 0.089 0.000 2.537 89 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 89 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 89 G C 1.244 176.177 174.900 0.055 0.000 1.111 89 G CA 0.625 45.785 45.100 0.101 0.000 0.748 89 G HN 0.130 nan 8.290 nan 0.000 0.564 90 L N -0.874 120.329 121.223 -0.034 0.000 2.296 90 L HA 0.135 4.475 4.340 -0.000 0.000 0.193 90 L C 2.869 179.659 176.870 -0.132 0.000 1.123 90 L CA -0.077 54.710 54.840 -0.087 0.000 0.805 90 L CB -0.475 41.498 42.059 -0.145 0.000 1.004 90 L HN -0.062 nan 8.230 nan 0.000 0.478 91 R N 0.198 120.528 120.500 -0.284 0.000 2.198 91 R HA -0.240 4.100 4.340 -0.000 0.000 0.258 91 R C 2.026 178.209 176.300 -0.195 0.000 1.173 91 R CA 1.442 57.369 56.100 -0.288 0.000 0.991 91 R CB -1.427 28.639 30.300 -0.389 0.000 0.879 91 R HN 0.509 nan 8.270 nan 0.000 0.460 92 H N 0.126 119.139 119.070 -0.094 0.000 2.326 92 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 92 H C 2.235 177.533 175.328 -0.050 0.000 1.081 92 H CA 1.550 57.563 56.048 -0.058 0.000 1.334 92 H CB -0.104 29.632 29.762 -0.043 0.000 1.385 92 H HN 0.205 nan 8.280 nan 0.000 0.504 93 R N 0.614 121.159 120.500 0.074 0.000 2.081 93 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 93 R C 0.344 176.644 176.300 -0.001 0.000 1.131 93 R CA 0.848 56.964 56.100 0.026 0.000 0.960 93 R CB 0.260 30.565 30.300 0.008 0.000 0.856 93 R HN -0.037 nan 8.270 nan 0.000 0.436 94 R N 1.067 121.549 120.500 -0.030 0.000 2.825 94 R HA 0.127 4.467 4.340 -0.000 0.000 0.261 94 R C -0.609 175.661 176.300 -0.050 0.000 1.341 94 R CA -0.202 55.873 56.100 -0.042 0.000 1.353 94 R CB 0.584 30.848 30.300 -0.060 0.000 1.191 94 R HN 0.354 nan 8.270 nan 0.000 0.590 95 G N 3.411 112.195 108.800 -0.028 0.000 2.554 95 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.302 95 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.302 95 G C -0.073 174.799 174.900 -0.047 0.000 0.537 95 G CA 0.601 45.684 45.100 -0.028 0.000 1.710 95 G HN 0.433 nan 8.290 nan 0.000 0.372 96 L N 3.209 124.385 121.223 -0.078 0.000 2.472 96 L HA 0.399 4.739 4.340 -0.000 0.000 0.260 96 L C -2.059 174.745 176.870 -0.111 0.000 0.963 96 L CA -2.358 52.432 54.840 -0.083 0.000 0.829 96 L CB 3.338 45.344 42.059 -0.088 0.000 1.348 96 L HN 0.136 nan 8.230 nan 0.000 0.408 97 P HA -0.095 nan 4.420 nan 0.000 0.267 97 P C 0.092 177.321 177.300 -0.118 0.000 1.175 97 P CA 0.106 63.157 63.100 -0.082 0.000 0.763 97 P CB 1.150 32.824 31.700 -0.044 0.000 0.795 98 V N 3.418 123.256 119.914 -0.126 0.000 2.721 98 V HA 0.042 4.162 4.120 -0.000 0.000 0.236 98 V C 1.770 177.847 176.094 -0.028 0.000 1.116 98 V CA 0.895 63.111 62.300 -0.140 0.000 1.148 98 V CB -0.770 30.913 31.823 -0.233 0.000 0.886 98 V HN 0.440 nan 8.190 nan 0.000 0.490 99 R N 2.020 122.509 120.500 -0.019 0.000 4.825 99 R HA 0.253 4.593 4.340 -0.000 0.000 0.189 99 R C 0.901 177.216 176.300 0.026 0.000 2.283 99 R CA 0.622 56.729 56.100 0.012 0.000 1.847 99 R CB -1.102 29.200 30.300 0.002 0.000 1.229 99 R HN 0.548 nan 8.270 nan 0.000 0.742 100 G N 1.730 110.562 108.800 0.054 0.000 2.330 100 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.239 100 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.239 100 G C -0.553 174.363 174.900 0.028 0.000 0.818 100 G CA -0.112 45.022 45.100 0.056 0.000 1.189 100 G HN 0.481 nan 8.290 nan 0.000 0.337 101 Q N -0.697 119.117 119.800 0.024 0.000 2.495 101 Q HA 0.592 4.932 4.340 -0.000 0.000 0.287 101 Q C 0.309 176.316 176.000 0.011 0.000 1.078 101 Q CA -1.226 54.583 55.803 0.010 0.000 0.793 101 Q CB 1.590 30.327 28.738 -0.001 0.000 1.459 101 Q HN 0.732 nan 8.270 nan 0.000 0.422 102 R N -0.292 120.211 120.500 0.005 0.000 2.291 102 R HA 0.150 4.490 4.340 -0.000 0.000 0.333 102 R C 0.394 176.694 176.300 0.001 0.000 1.082 102 R CA 0.182 56.285 56.100 0.005 0.000 0.948 102 R CB -0.157 30.145 30.300 0.003 0.000 1.009 102 R HN 0.710 nan 8.270 nan 0.000 0.460 103 T N -0.214 114.342 114.554 0.002 0.000 3.148 103 T HA -0.007 4.343 4.350 -0.000 0.000 0.253 103 T C 1.410 176.108 174.700 -0.003 0.000 1.134 103 T CA 0.058 62.156 62.100 -0.003 0.000 1.051 103 T CB -0.026 68.839 68.868 -0.005 0.000 0.959 103 T HN 0.646 nan 8.240 nan 0.000 0.525 104 R N 1.329 121.829 120.500 -0.000 0.000 2.082 104 R HA 0.061 4.401 4.340 -0.000 0.000 0.218 104 R C 0.993 177.291 176.300 -0.002 0.000 1.171 104 R CA 1.395 57.494 56.100 -0.001 0.000 0.914 104 R CB -0.684 29.616 30.300 0.001 0.000 0.806 104 R HN 0.374 nan 8.270 nan 0.000 0.453 105 T N 1.231 115.783 114.554 -0.002 0.000 3.051 105 T HA 0.030 4.380 4.350 -0.000 0.000 0.356 105 T C -0.118 174.580 174.700 -0.004 0.000 1.204 105 T CA -0.536 61.562 62.100 -0.003 0.000 0.990 105 T CB -0.199 68.667 68.868 -0.003 0.000 1.628 105 T HN 0.396 nan 8.240 nan 0.000 0.550 106 N N 1.471 120.168 118.700 -0.005 0.000 1.552 106 N HA -0.045 4.695 4.740 -0.000 0.000 0.336 106 N C 0.072 175.578 175.510 -0.007 0.000 1.263 106 N CA 0.555 53.602 53.050 -0.006 0.000 0.849 106 N CB -0.214 38.270 38.487 -0.005 0.000 1.118 106 N HN 0.740 nan 8.380 nan 0.000 0.503 107 A N 2.385 125.200 122.820 -0.009 0.000 2.716 107 A HA 0.133 4.453 4.320 -0.000 0.000 0.252 107 A C 1.572 179.149 177.584 -0.013 0.000 1.144 107 A CA -0.369 51.661 52.037 -0.012 0.000 0.995 107 A CB 0.452 19.445 19.000 -0.013 0.000 1.252 107 A HN 0.285 nan 8.150 nan 0.000 0.593 108 R N 0.743 121.237 120.500 -0.010 0.000 2.143 108 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 108 R C 1.886 178.180 176.300 -0.010 0.000 1.126 108 R CA 2.389 58.483 56.100 -0.009 0.000 0.927 108 R CB -1.848 28.447 30.300 -0.008 0.000 0.860 108 R HN 0.465 nan 8.270 nan 0.000 0.433 109 T N 0.893 115.441 114.554 -0.010 0.000 2.649 109 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 109 T C 1.986 176.680 174.700 -0.009 0.000 1.036 109 T CA 2.275 64.369 62.100 -0.009 0.000 1.157 109 T CB -0.218 68.644 68.868 -0.010 0.000 0.861 109 T HN 0.187 nan 8.240 nan 0.000 0.445 110 R N 0.777 121.269 120.500 -0.014 0.000 2.093 110 R HA 0.119 4.459 4.340 -0.000 0.000 0.224 110 R C 2.219 178.510 176.300 -0.014 0.000 1.101 110 R CA 1.218 57.308 56.100 -0.017 0.000 0.979 110 R CB 0.017 30.298 30.300 -0.031 0.000 0.877 110 R HN 0.335 nan 8.270 nan 0.000 0.441 111 K N -0.935 119.456 120.400 -0.015 0.000 2.314 111 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 111 K C 0.904 177.499 176.600 -0.009 0.000 1.045 111 K CA 0.489 56.768 56.287 -0.013 0.000 0.988 111 K CB 0.386 32.878 32.500 -0.014 0.000 0.783 111 K HN 0.339 nan 8.250 nan 0.000 0.484 112 G N 1.527 110.322 108.800 -0.008 0.000 2.498 112 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.245 112 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.245 112 G C -2.486 172.410 174.900 -0.006 0.000 1.204 112 G CA -0.740 44.357 45.100 -0.006 0.000 0.933 112 G HN 0.070 nan 8.290 nan 0.000 0.574 113 P HA 0.386 nan 4.420 nan 0.000 0.269 113 P C 0.145 177.442 177.300 -0.005 0.000 1.215 113 P CA -0.001 63.096 63.100 -0.005 0.000 0.780 113 P CB 0.325 32.023 31.700 -0.004 0.000 0.898 114 R N 1.827 122.324 120.500 -0.005 0.000 2.490 114 R HA 0.197 4.537 4.340 -0.000 0.000 0.280 114 R C 0.264 176.562 176.300 -0.004 0.000 1.077 114 R CA -0.174 55.923 56.100 -0.005 0.000 1.065 114 R CB 0.328 30.625 30.300 -0.004 0.000 1.003 114 R HN 0.262 nan 8.270 nan 0.000 0.470 115 K N 1.026 121.424 120.400 -0.004 0.000 2.832 115 K HA 0.110 4.430 4.320 -0.000 0.000 0.211 115 K C -0.687 175.911 176.600 -0.003 0.000 1.112 115 K CA -0.074 56.210 56.287 -0.004 0.000 1.108 115 K CB 0.736 33.233 32.500 -0.004 0.000 0.899 115 K HN 0.527 nan 8.250 nan 0.000 0.464 116 T N 0.734 115.286 114.554 -0.003 0.000 2.510 116 T HA -0.085 4.265 4.350 -0.000 0.000 0.218 116 T C 0.204 174.902 174.700 -0.002 0.000 1.031 116 T CA 0.510 62.608 62.100 -0.003 0.000 1.169 116 T CB -0.046 68.821 68.868 -0.002 0.000 1.007 116 T HN -0.065 nan 8.240 nan 0.000 0.462 117 V N 2.279 122.192 119.914 -0.002 0.000 2.914 117 V HA 0.669 4.789 4.120 -0.000 0.000 0.314 117 V C 0.425 176.518 176.094 -0.002 0.000 1.084 117 V CA -1.477 60.822 62.300 -0.002 0.000 0.963 117 V CB 2.027 33.849 31.823 -0.002 0.000 1.025 117 V HN 1.060 nan 8.190 nan 0.000 0.432 118 A N 2.595 125.414 122.820 -0.002 0.000 2.512 118 A HA 0.469 4.789 4.320 -0.000 0.000 0.278 118 A C 0.872 178.455 177.584 -0.001 0.000 1.128 118 A CA 0.819 52.855 52.037 -0.001 0.000 0.818 118 A CB -0.898 18.102 19.000 -0.001 0.000 1.044 118 A HN 1.201 nan 8.150 nan 0.000 0.526 119 G N 0.000 108.799 108.800 -0.001 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 45.099 45.100 -0.001 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925