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 3knj_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGK 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 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 R N 0.338 120.857 120.500 0.030 0.000 2.596 3 R HA 0.847 5.187 4.340 0.000 0.000 0.267 3 R C 0.087 176.412 176.300 0.042 0.000 1.026 3 R CA -0.448 55.673 56.100 0.036 0.000 1.087 3 R CB 1.126 31.444 30.300 0.029 0.000 1.132 3 R HN 0.565 nan 8.270 nan 0.000 0.531 4 I N -0.177 120.425 120.570 0.052 0.000 4.235 4 I HA 0.444 4.614 4.170 0.000 0.000 0.228 4 I C 0.348 176.500 176.117 0.058 0.000 1.088 4 I CA -1.419 59.916 61.300 0.059 0.000 1.466 4 I CB 0.463 38.509 38.000 0.076 0.000 1.351 4 I HN 0.589 nan 8.210 nan 0.000 0.433 5 A N 0.228 123.090 122.820 0.069 0.000 2.387 5 A HA 0.447 4.767 4.320 0.000 0.000 0.251 5 A C 1.127 178.752 177.584 0.069 0.000 1.113 5 A CA 0.708 52.785 52.037 0.067 0.000 0.794 5 A CB -0.957 18.093 19.000 0.083 0.000 1.069 5 A HN 1.218 nan 8.150 nan 0.000 0.506 6 G N -1.630 107.209 108.800 0.064 0.000 3.099 6 G HA2 -0.253 3.707 3.960 0.000 0.000 0.331 6 G HA3 -0.253 3.707 3.960 0.000 0.000 0.331 6 G C 0.663 175.590 174.900 0.045 0.000 1.216 6 G CA 2.003 47.139 45.100 0.060 0.000 0.977 6 G HN 1.985 nan 8.290 nan 0.000 0.600 7 V N 0.567 120.509 119.914 0.047 0.000 4.472 7 V HA 0.173 4.293 4.120 0.000 0.000 0.397 7 V C 0.128 176.246 176.094 0.039 0.000 1.823 7 V CA 0.645 62.967 62.300 0.035 0.000 1.781 7 V CB 0.339 32.175 31.823 0.023 0.000 1.044 7 V HN 0.674 nan 8.190 nan 0.000 0.401 8 E N 1.672 121.906 120.200 0.055 0.000 2.493 8 E HA 0.213 4.563 4.350 0.000 0.000 0.255 8 E C -0.706 175.931 176.600 0.061 0.000 0.999 8 E CA 0.459 56.898 56.400 0.065 0.000 0.934 8 E CB 0.505 30.264 29.700 0.098 0.000 0.940 8 E HN 0.408 nan 8.360 nan 0.000 0.473 9 I N 5.615 126.211 120.570 0.044 0.000 2.621 9 I HA 0.177 4.347 4.170 0.000 0.000 0.276 9 I C -2.032 174.106 176.117 0.036 0.000 1.118 9 I CA -1.823 59.499 61.300 0.037 0.000 1.159 9 I CB 0.548 38.559 38.000 0.018 0.000 1.357 9 I HN 0.366 nan 8.210 nan 0.000 0.513 10 P HA 0.406 nan 4.420 nan 0.000 0.275 10 P C -0.619 176.719 177.300 0.063 0.000 1.228 10 P CA -0.485 62.673 63.100 0.098 0.000 0.786 10 P CB 1.195 33.015 31.700 0.200 0.000 0.927 11 R N 1.637 122.164 120.500 0.045 0.000 2.626 11 R HA 0.244 4.584 4.340 0.000 0.000 0.274 11 R C -0.335 175.986 176.300 0.034 0.000 1.031 11 R CA -0.770 55.350 56.100 0.033 0.000 0.898 11 R CB 1.274 31.580 30.300 0.010 0.000 1.222 11 R HN 0.418 nan 8.270 nan 0.000 0.455 12 N N 1.002 119.722 118.700 0.033 0.000 2.725 12 N HA -0.199 4.541 4.740 0.000 0.000 0.249 12 N C -1.210 174.324 175.510 0.040 0.000 1.103 12 N CA 1.248 54.316 53.050 0.030 0.000 0.707 12 N CB -0.978 37.520 38.487 0.020 0.000 1.043 12 N HN 0.593 nan 8.380 nan 0.000 0.553 13 K N 0.480 120.913 120.400 0.055 0.000 2.464 13 K HA 0.310 4.630 4.320 0.000 0.000 0.253 13 K C -0.162 176.471 176.600 0.055 0.000 0.933 13 K CA -0.895 55.430 56.287 0.063 0.000 0.801 13 K CB 2.344 34.905 32.500 0.101 0.000 1.271 13 K HN 0.141 nan 8.250 nan 0.000 0.430 14 R N 1.520 122.045 120.500 0.041 0.000 2.481 14 R HA -0.073 4.267 4.340 0.000 0.000 0.291 14 R C 1.223 177.545 176.300 0.035 0.000 0.934 14 R CA 0.012 56.131 56.100 0.032 0.000 1.116 14 R CB -0.661 29.652 30.300 0.022 0.000 0.895 14 R HN 0.531 nan 8.270 nan 0.000 0.410 15 V N 0.335 120.269 119.914 0.034 0.000 2.357 15 V HA -0.389 3.731 4.120 0.000 0.000 0.257 15 V C 1.943 178.055 176.094 0.030 0.000 1.082 15 V CA 2.249 64.572 62.300 0.038 0.000 1.078 15 V CB -0.919 30.923 31.823 0.032 0.000 0.663 15 V HN 0.949 nan 8.190 nan 0.000 0.455 16 D N 0.898 121.308 120.400 0.018 0.000 2.315 16 D HA -0.144 4.496 4.640 0.000 0.000 0.211 16 D C 1.735 178.027 176.300 -0.013 0.000 0.977 16 D CA 1.829 55.833 54.000 0.007 0.000 0.894 16 D CB -0.414 40.387 40.800 0.002 0.000 0.910 16 D HN 0.532 nan 8.370 nan 0.000 0.490 17 V N 0.735 120.644 119.914 -0.008 0.000 2.521 17 V HA 0.143 4.263 4.120 0.000 0.000 0.239 17 V C 2.922 178.987 176.094 -0.048 0.000 1.053 17 V CA 0.734 63.004 62.300 -0.050 0.000 1.073 17 V CB -0.965 30.861 31.823 0.005 0.000 0.746 17 V HN 0.284 nan 8.190 nan 0.000 0.476 18 A N 1.000 123.857 122.820 0.063 0.000 1.940 18 A HA -0.227 4.093 4.320 0.000 0.000 0.221 18 A C 2.130 179.776 177.584 0.103 0.000 1.190 18 A CA 2.145 54.264 52.037 0.137 0.000 0.647 18 A CB -0.686 18.381 19.000 0.111 0.000 0.821 18 A HN 0.396 nan 8.150 nan 0.000 0.457 19 L N -0.438 120.814 121.223 0.050 0.000 2.141 19 L HA -0.108 4.232 4.340 0.000 0.000 0.209 19 L C 2.652 179.525 176.870 0.005 0.000 1.094 19 L CA 2.256 57.129 54.840 0.055 0.000 0.763 19 L CB -2.223 39.875 42.059 0.065 0.000 0.908 19 L HN 0.388 nan 8.230 nan 0.000 0.437 20 T N -0.949 113.544 114.554 -0.102 0.000 2.665 20 T HA -0.248 4.102 4.350 0.000 0.000 0.268 20 T C 0.836 175.425 174.700 -0.185 0.000 1.035 20 T CA 1.173 63.150 62.100 -0.205 0.000 1.151 20 T CB -0.544 68.096 68.868 -0.380 0.000 0.862 20 T HN 0.215 nan 8.240 nan 0.000 0.438 21 Y N 1.677 122.001 120.300 0.041 0.000 2.790 21 Y HA 0.362 4.912 4.550 0.000 0.000 0.348 21 Y C 0.161 176.097 175.900 0.060 0.000 1.183 21 Y CA -0.296 57.831 58.100 0.046 0.000 2.002 21 Y CB -0.992 37.490 38.460 0.036 0.000 2.086 21 Y HN 0.186 nan 8.280 nan 0.000 0.412 22 I N 0.104 120.763 120.570 0.148 0.000 2.710 22 I HA 0.043 4.213 4.170 0.000 0.000 0.290 22 I C -1.094 175.111 176.117 0.147 0.000 1.318 22 I CA -1.115 60.272 61.300 0.145 0.000 1.045 22 I CB 2.117 40.185 38.000 0.114 0.000 1.307 22 I HN 0.105 nan 8.210 nan 0.000 0.424 23 Y N 5.659 125.975 120.300 0.027 0.000 2.674 23 Y HA 0.377 4.927 4.550 0.000 0.000 0.354 23 Y C 1.185 177.070 175.900 -0.024 0.000 1.089 23 Y CA 1.522 59.623 58.100 0.002 0.000 1.444 23 Y CB 0.326 38.792 38.460 0.009 0.000 1.187 23 Y HN 0.858 nan 8.280 nan 0.000 0.523 24 G N 4.523 113.116 108.800 -0.345 0.000 2.278 24 G HA2 -0.252 3.708 3.960 0.000 0.000 0.210 24 G HA3 -0.252 3.708 3.960 0.000 0.000 0.210 24 G C -0.556 174.164 174.900 -0.301 0.000 1.000 24 G CA -0.140 44.725 45.100 -0.392 0.000 0.635 24 G HN 0.489 nan 8.290 nan 0.000 0.495 25 I N 2.498 122.976 120.570 -0.153 0.000 2.312 25 I HA 0.689 4.859 4.170 0.000 0.000 0.290 25 I C 0.871 176.939 176.117 -0.082 0.000 1.008 25 I CA -0.219 61.023 61.300 -0.097 0.000 1.226 25 I CB 1.273 39.293 38.000 0.034 0.000 1.371 25 I HN 0.338 nan 8.210 nan 0.000 0.468 26 G N 3.654 112.392 108.800 -0.103 0.000 3.042 26 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 26 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 26 G C 0.398 175.262 174.900 -0.060 0.000 1.371 26 G CA -0.576 44.471 45.100 -0.088 0.000 1.009 26 G HN 0.431 nan 8.290 nan 0.000 0.523 27 K N -0.628 119.733 120.400 -0.064 0.000 2.366 27 K HA -0.070 4.250 4.320 0.000 0.000 0.202 27 K C 2.141 178.727 176.600 -0.023 0.000 1.045 27 K CA 2.285 58.545 56.287 -0.045 0.000 0.934 27 K CB -0.307 32.163 32.500 -0.050 0.000 0.746 27 K HN 0.452 nan 8.250 nan 0.000 0.470 28 A N 0.487 123.288 122.820 -0.031 0.000 1.844 28 A HA 0.024 4.344 4.320 0.000 0.000 0.212 28 A C 1.690 179.290 177.584 0.027 0.000 1.221 28 A CA 0.867 52.895 52.037 -0.014 0.000 0.607 28 A CB -0.259 18.716 19.000 -0.042 0.000 0.878 28 A HN 0.290 nan 8.150 nan 0.000 0.451 29 R N 0.275 120.782 120.500 0.012 0.000 2.343 29 R HA 0.198 4.538 4.340 0.000 0.000 0.202 29 R C 1.712 178.145 176.300 0.221 0.000 1.023 29 R CA 0.394 56.586 56.100 0.153 0.000 1.084 29 R CB -0.301 29.965 30.300 -0.056 0.000 0.956 29 R HN 0.524 nan 8.270 nan 0.000 0.478 30 A N 1.945 124.829 122.820 0.106 0.000 1.832 30 A HA -0.112 4.208 4.320 0.000 0.000 0.214 30 A C 1.673 179.306 177.584 0.082 0.000 1.242 30 A CA 0.914 53.005 52.037 0.090 0.000 0.603 30 A CB -0.079 18.940 19.000 0.031 0.000 0.902 30 A HN 0.156 nan 8.150 nan 0.000 0.455 31 K N 0.004 120.432 120.400 0.048 0.000 2.486 31 K HA 0.010 4.330 4.320 0.000 0.000 0.194 31 K C 1.669 178.280 176.600 0.018 0.000 1.033 31 K CA 0.639 56.940 56.287 0.023 0.000 1.004 31 K CB 0.171 32.677 32.500 0.010 0.000 0.798 31 K HN 0.538 nan 8.250 nan 0.000 0.495 32 E N 0.930 121.170 120.200 0.066 0.000 2.216 32 E HA -0.065 4.285 4.350 0.000 0.000 0.192 32 E C 1.591 178.186 176.600 -0.007 0.000 0.988 32 E CA 0.663 57.108 56.400 0.073 0.000 0.834 32 E CB 0.224 30.035 29.700 0.185 0.000 0.772 32 E HN 0.302 nan 8.360 nan 0.000 0.479 33 A N 0.820 123.658 122.820 0.030 0.000 1.984 33 A HA 0.067 4.387 4.320 0.000 0.000 0.214 33 A C 2.233 179.662 177.584 -0.259 0.000 1.173 33 A CA 0.130 52.052 52.037 -0.192 0.000 0.673 33 A CB -0.272 18.858 19.000 0.217 0.000 0.830 33 A HN 0.190 nan 8.150 nan 0.000 0.453 34 L N 0.126 121.293 121.223 -0.093 0.000 1.994 34 L HA -0.233 4.107 4.340 0.000 0.000 0.208 34 L C 2.716 179.516 176.870 -0.118 0.000 1.071 34 L CA 2.082 56.874 54.840 -0.080 0.000 0.745 34 L CB -0.988 41.055 42.059 -0.027 0.000 0.892 34 L HN 0.737 nan 8.230 nan 0.000 0.431 35 E N 0.589 120.724 120.200 -0.107 0.000 2.065 35 E HA -0.272 4.078 4.350 0.000 0.000 0.201 35 E C 2.075 178.580 176.600 -0.158 0.000 1.016 35 E CA 1.299 57.638 56.400 -0.102 0.000 0.818 35 E CB -0.123 29.532 29.700 -0.075 0.000 0.749 35 E HN 0.250 nan 8.360 nan 0.000 0.453 36 K N 0.401 120.635 120.400 -0.277 0.000 1.965 36 K HA -0.144 4.176 4.320 0.000 0.000 0.218 36 K C 2.635 179.060 176.600 -0.291 0.000 1.048 36 K CA 2.250 58.307 56.287 -0.383 0.000 0.960 36 K CB -1.361 30.610 32.500 -0.883 0.000 0.732 36 K HN 0.542 nan 8.250 nan 0.000 0.444 37 T N -1.342 113.017 114.554 -0.325 0.000 2.969 37 T HA -0.056 4.294 4.350 0.000 0.000 0.271 37 T C 1.138 175.777 174.700 -0.103 0.000 1.127 37 T CA 1.102 63.105 62.100 -0.161 0.000 1.102 37 T CB -0.671 68.136 68.868 -0.103 0.000 0.855 37 T HN 0.504 nan 8.240 nan 0.000 0.536 38 G N 1.356 110.089 108.800 -0.111 0.000 2.368 38 G HA2 -0.154 3.806 3.960 0.000 0.000 0.290 38 G HA3 -0.154 3.806 3.960 0.000 0.000 0.290 38 G C -0.214 174.657 174.900 -0.049 0.000 1.098 38 G CA -0.006 45.052 45.100 -0.071 0.000 1.073 38 G HN 0.708 nan 8.290 nan 0.000 0.511 39 I N -0.627 119.914 120.570 -0.048 0.000 2.646 39 I HA 0.352 4.522 4.170 0.000 0.000 0.299 39 I C 0.253 176.357 176.117 -0.021 0.000 1.036 39 I CA -1.258 60.026 61.300 -0.028 0.000 1.074 39 I CB 2.025 40.013 38.000 -0.020 0.000 1.258 39 I HN 0.154 nan 8.210 nan 0.000 0.430 40 N N 4.864 123.557 118.700 -0.012 0.000 2.513 40 N HA 0.306 5.046 4.740 0.000 0.000 0.274 40 N C -2.019 173.489 175.510 -0.002 0.000 1.189 40 N CA -1.441 51.605 53.050 -0.008 0.000 0.975 40 N CB 1.408 39.892 38.487 -0.005 0.000 1.157 40 N HN 0.254 nan 8.380 nan 0.000 0.465 41 P HA 0.149 nan 4.420 nan 0.000 0.220 41 P C 0.445 177.749 177.300 0.007 0.000 1.154 41 P CA 0.615 63.717 63.100 0.003 0.000 0.830 41 P CB 0.126 31.827 31.700 0.001 0.000 0.803 42 A N 0.083 122.906 122.820 0.005 0.000 1.933 42 A HA -0.088 4.232 4.320 0.000 0.000 0.218 42 A C 1.309 178.899 177.584 0.010 0.000 1.175 42 A CA 1.688 53.730 52.037 0.007 0.000 0.628 42 A CB -2.062 16.941 19.000 0.005 0.000 0.814 42 A HN 0.356 nan 8.150 nan 0.000 0.444 43 T N -0.672 113.887 114.554 0.009 0.000 2.940 43 T HA 0.346 4.696 4.350 0.000 0.000 0.309 43 T C 0.312 175.022 174.700 0.017 0.000 1.056 43 T CA -0.626 61.481 62.100 0.011 0.000 1.137 43 T CB 0.514 69.387 68.868 0.009 0.000 0.976 43 T HN 0.298 nan 8.240 nan 0.000 0.547 44 R N 2.121 122.632 120.500 0.018 0.000 2.583 44 R HA 0.326 4.666 4.340 0.000 0.000 0.268 44 R C 1.509 177.824 176.300 0.025 0.000 1.101 44 R CA -0.782 55.331 56.100 0.023 0.000 1.180 44 R CB 0.343 30.656 30.300 0.021 0.000 1.128 44 R HN 0.596 nan 8.270 nan 0.000 0.568 45 V N 1.530 121.462 119.914 0.031 0.000 2.951 45 V HA -0.137 3.983 4.120 0.000 0.000 0.255 45 V C 1.847 177.956 176.094 0.025 0.000 1.088 45 V CA 1.535 63.854 62.300 0.032 0.000 1.109 45 V CB -0.527 31.321 31.823 0.042 0.000 0.724 45 V HN 0.706 nan 8.190 nan 0.000 0.471 46 K N 0.958 121.371 120.400 0.022 0.000 2.569 46 K HA 0.040 4.360 4.320 0.000 0.000 0.193 46 K C -0.901 175.708 176.600 0.014 0.000 1.026 46 K CA 0.438 56.735 56.287 0.017 0.000 1.093 46 K CB -0.202 32.306 32.500 0.014 0.000 0.849 46 K HN 0.460 nan 8.250 nan 0.000 0.509 47 D N 2.085 122.494 120.400 0.015 0.000 2.686 47 D HA 0.420 5.060 4.640 0.000 0.000 0.249 47 D C -1.030 175.277 176.300 0.012 0.000 1.260 47 D CA -0.563 53.445 54.000 0.012 0.000 0.910 47 D CB 1.569 42.375 40.800 0.011 0.000 1.323 47 D HN 0.272 nan 8.370 nan 0.000 0.561 48 L N -0.881 120.348 121.223 0.011 0.000 5.404 48 L HA 0.192 4.532 4.340 0.000 0.000 0.242 48 L C -1.202 175.674 176.870 0.009 0.000 1.168 48 L CA -0.998 53.848 54.840 0.010 0.000 0.962 48 L CB -0.579 41.487 42.059 0.012 0.000 1.651 48 L HN 0.258 nan 8.230 nan 0.000 0.408 49 T N 1.864 116.422 114.554 0.007 0.000 2.856 49 T HA 0.035 4.385 4.350 0.000 0.000 0.329 49 T C 1.367 176.071 174.700 0.008 0.000 1.094 49 T CA 0.330 62.434 62.100 0.006 0.000 1.112 49 T CB 0.681 69.551 68.868 0.004 0.000 1.009 49 T HN 0.752 nan 8.240 nan 0.000 0.550 50 E N 1.079 121.283 120.200 0.008 0.000 2.169 50 E HA -0.252 4.098 4.350 0.000 0.000 0.202 50 E C 2.357 178.962 176.600 0.008 0.000 1.016 50 E CA 1.652 58.057 56.400 0.009 0.000 0.817 50 E CB -0.880 28.825 29.700 0.007 0.000 0.736 50 E HN 0.741 nan 8.360 nan 0.000 0.462 51 A N 1.467 124.291 122.820 0.006 0.000 1.841 51 A HA -0.253 4.067 4.320 0.000 0.000 0.216 51 A C 2.119 179.707 177.584 0.006 0.000 1.199 51 A CA 1.854 53.894 52.037 0.005 0.000 0.621 51 A CB -0.813 18.188 19.000 0.002 0.000 0.835 51 A HN 0.270 nan 8.150 nan 0.000 0.445 52 E N -0.855 119.348 120.200 0.005 0.000 2.253 52 E HA -0.182 4.168 4.350 0.000 0.000 0.202 52 E C 1.836 178.443 176.600 0.012 0.000 1.014 52 E CA 1.430 57.834 56.400 0.006 0.000 0.823 52 E CB -0.241 29.462 29.700 0.006 0.000 0.736 52 E HN 0.417 nan 8.360 nan 0.000 0.478 53 V N -0.583 119.340 119.914 0.015 0.000 2.326 53 V HA -0.164 3.956 4.120 0.000 0.000 0.237 53 V C 2.129 178.236 176.094 0.022 0.000 1.044 53 V CA 1.075 63.387 62.300 0.020 0.000 1.035 53 V CB -0.154 31.681 31.823 0.020 0.000 0.675 53 V HN 0.096 nan 8.190 nan 0.000 0.470 54 V N 1.091 121.015 119.914 0.018 0.000 2.324 54 V HA -0.325 3.795 4.120 0.000 0.000 0.250 54 V C 2.506 178.611 176.094 0.018 0.000 1.060 54 V CA 2.629 64.939 62.300 0.017 0.000 1.042 54 V CB -1.085 30.746 31.823 0.012 0.000 0.650 54 V HN 0.586 nan 8.190 nan 0.000 0.450 55 R N -0.143 120.366 120.500 0.015 0.000 2.193 55 R HA -0.118 4.222 4.340 0.000 0.000 0.229 55 R C 2.218 178.531 176.300 0.022 0.000 1.110 55 R CA 1.276 57.384 56.100 0.014 0.000 0.988 55 R CB -0.159 30.144 30.300 0.005 0.000 0.871 55 R HN 0.501 nan 8.270 nan 0.000 0.458 56 L N 1.042 122.281 121.223 0.027 0.000 2.121 56 L HA -0.040 4.300 4.340 0.000 0.000 0.200 56 L C 2.394 179.302 176.870 0.064 0.000 1.077 56 L CA 1.682 56.546 54.840 0.040 0.000 0.766 56 L CB -1.117 40.963 42.059 0.036 0.000 0.931 56 L HN 0.262 nan 8.230 nan 0.000 0.452 57 R N 0.078 120.610 120.500 0.052 0.000 2.174 57 R HA -0.234 4.106 4.340 0.000 0.000 0.253 57 R C 1.772 178.096 176.300 0.039 0.000 1.165 57 R CA 1.609 57.740 56.100 0.051 0.000 0.984 57 R CB -0.102 30.221 30.300 0.038 0.000 0.873 57 R HN 0.483 nan 8.270 nan 0.000 0.456 58 E N 0.339 120.560 120.200 0.036 0.000 1.995 58 E HA -0.264 4.086 4.350 0.000 0.000 0.207 58 E C 1.637 178.244 176.600 0.011 0.000 1.016 58 E CA 1.669 58.081 56.400 0.021 0.000 0.865 58 E CB -1.159 28.558 29.700 0.030 0.000 0.797 58 E HN 0.374 nan 8.360 nan 0.000 0.491 59 Y N 1.934 122.174 120.300 -0.100 0.000 1.929 59 Y HA -0.395 4.155 4.550 0.000 0.000 0.247 59 Y C 2.403 178.158 175.900 -0.242 0.000 1.176 59 Y CA 2.488 60.483 58.100 -0.175 0.000 1.075 59 Y CB -0.964 37.394 38.460 -0.170 0.000 0.907 59 Y HN -0.075 nan 8.280 nan 0.000 0.499 60 V N 0.425 120.323 119.914 -0.027 0.000 2.258 60 V HA -0.480 3.640 4.120 0.000 0.000 0.252 60 V C 2.161 178.155 176.094 -0.166 0.000 1.039 60 V CA 2.570 64.826 62.300 -0.074 0.000 1.060 60 V CB -1.225 30.679 31.823 0.135 0.000 0.690 60 V HN 0.602 nan 8.190 nan 0.000 0.482 61 E N -0.217 119.961 120.200 -0.037 0.000 2.501 61 E HA -0.215 4.135 4.350 0.000 0.000 0.203 61 E C 1.487 178.038 176.600 -0.082 0.000 1.072 61 E CA 1.187 57.579 56.400 -0.013 0.000 0.885 61 E CB -0.046 29.662 29.700 0.014 0.000 0.813 61 E HN 0.762 nan 8.360 nan 0.000 0.556 62 N N -1.729 116.842 118.700 -0.215 0.000 2.606 62 N HA -0.007 4.734 4.740 0.000 0.000 0.208 62 N C 1.170 176.464 175.510 -0.360 0.000 1.046 62 N CA 0.849 53.760 53.050 -0.233 0.000 0.891 62 N CB -0.122 38.237 38.487 -0.213 0.000 1.344 62 N HN -0.082 nan 8.380 nan 0.000 0.437 63 T N 0.534 114.648 114.554 -0.733 0.000 3.052 63 T HA -0.054 4.296 4.350 0.000 0.000 0.270 63 T C -0.241 174.120 174.700 -0.564 0.000 1.147 63 T CA 1.145 62.676 62.100 -0.948 0.000 1.089 63 T CB -0.282 67.434 68.868 -1.920 0.000 0.875 63 T HN 0.421 nan 8.240 nan 0.000 0.541 64 W N -0.854 120.343 121.300 -0.171 0.000 2.977 64 W HA 0.695 5.355 4.660 0.000 0.000 0.426 64 W C -1.111 175.362 176.519 -0.077 0.000 1.005 64 W CA -1.343 55.937 57.345 -0.107 0.000 1.352 64 W CB 0.344 29.747 29.460 -0.095 0.000 1.403 64 W HN -0.394 nan 8.180 nan 0.000 0.643 65 K N 0.484 121.040 120.400 0.261 0.000 2.318 65 K HA 0.733 5.053 4.320 0.000 0.000 0.249 65 K C -1.667 174.987 176.600 0.091 0.000 0.942 65 K CA -0.559 55.818 56.287 0.150 0.000 0.808 65 K CB 1.465 34.007 32.500 0.070 0.000 1.189 65 K HN 0.398 nan 8.250 nan 0.000 0.428 66 L N 1.622 122.908 121.223 0.105 0.000 2.422 66 L HA 0.532 4.872 4.340 0.000 0.000 0.264 66 L C -0.613 176.321 176.870 0.107 0.000 0.984 66 L CA -1.071 53.812 54.840 0.072 0.000 0.819 66 L CB 0.796 42.930 42.059 0.126 0.000 1.330 66 L HN 0.844 nan 8.230 nan 0.000 0.410 67 E N 1.791 122.076 120.200 0.142 0.000 8.468 67 E HA 0.051 4.401 4.350 0.000 0.000 0.460 67 E C 1.121 177.858 176.600 0.229 0.000 1.108 67 E CA 2.070 58.667 56.400 0.327 0.000 1.910 67 E CB -0.447 29.407 29.700 0.256 0.000 0.990 67 E HN 1.802 nan 8.360 nan 0.000 0.370 68 G N 2.764 111.681 108.800 0.195 0.000 5.059 68 G HA2 -0.414 3.546 3.960 0.000 0.000 0.336 68 G HA3 -0.414 3.546 3.960 0.000 0.000 0.336 68 G C 0.595 175.557 174.900 0.104 0.000 1.364 68 G CA 0.739 45.891 45.100 0.086 0.000 1.020 68 G HN 0.895 nan 8.290 nan 0.000 0.807 69 E N 1.046 121.306 120.200 0.100 0.000 2.830 69 E HA 0.576 4.926 4.350 0.000 0.000 0.225 69 E C 1.043 177.690 176.600 0.079 0.000 1.109 69 E CA 0.337 56.785 56.400 0.079 0.000 1.392 69 E CB 0.136 29.868 29.700 0.053 0.000 1.349 69 E HN 0.707 nan 8.360 nan 0.000 0.433 70 L N -0.283 121.006 121.223 0.109 0.000 3.031 70 L HA 0.402 4.742 4.340 0.000 0.000 0.167 70 L C 2.127 179.057 176.870 0.101 0.000 1.203 70 L CA 0.242 55.112 54.840 0.051 0.000 0.857 70 L CB -0.197 41.834 42.059 -0.045 0.000 1.368 70 L HN 0.077 nan 8.230 nan 0.000 0.534 71 R N 0.990 121.667 120.500 0.294 0.000 2.234 71 R HA -0.280 4.060 4.340 0.000 0.000 0.262 71 R C 1.832 178.222 176.300 0.150 0.000 1.150 71 R CA 2.439 58.780 56.100 0.402 0.000 0.981 71 R CB -0.785 29.719 30.300 0.339 0.000 0.899 71 R HN 0.666 nan 8.270 nan 0.000 0.458 72 A N -0.390 122.486 122.820 0.093 0.000 2.167 72 A HA -0.071 4.249 4.320 0.000 0.000 0.214 72 A C 1.942 179.548 177.584 0.036 0.000 1.151 72 A CA 1.087 53.153 52.037 0.048 0.000 0.735 72 A CB -0.435 18.583 19.000 0.030 0.000 0.802 72 A HN 0.678 nan 8.150 nan 0.000 0.467 73 E N 0.091 120.316 120.200 0.043 0.000 2.028 73 E HA -0.111 4.239 4.350 0.000 0.000 0.190 73 E C 1.503 178.113 176.600 0.015 0.000 0.984 73 E CA 1.453 57.866 56.400 0.022 0.000 0.800 73 E CB -0.110 29.599 29.700 0.014 0.000 0.758 73 E HN 0.262 nan 8.360 nan 0.000 0.448 74 V N 1.669 121.602 119.914 0.030 0.000 2.867 74 V HA -0.235 3.885 4.120 0.000 0.000 0.260 74 V C 2.315 178.412 176.094 0.005 0.000 1.099 74 V CA 1.337 63.649 62.300 0.021 0.000 1.122 74 V CB -0.966 30.890 31.823 0.054 0.000 0.708 74 V HN 0.428 nan 8.190 nan 0.000 0.490 75 A N 0.929 123.756 122.820 0.012 0.000 1.829 75 A HA -0.139 4.181 4.320 0.000 0.000 0.216 75 A C 2.458 180.024 177.584 -0.031 0.000 1.207 75 A CA 2.187 54.218 52.037 -0.009 0.000 0.622 75 A CB -1.157 17.844 19.000 0.002 0.000 0.846 75 A HN 0.593 nan 8.150 nan 0.000 0.447 76 A N -0.713 122.094 122.820 -0.021 0.000 2.070 76 A HA -0.180 4.140 4.320 0.000 0.000 0.220 76 A C 1.935 179.497 177.584 -0.036 0.000 1.159 76 A CA 1.950 53.971 52.037 -0.026 0.000 0.656 76 A CB -0.748 18.243 19.000 -0.014 0.000 0.800 76 A HN 0.566 nan 8.150 nan 0.000 0.453 77 N N 0.088 118.767 118.700 -0.035 0.000 2.166 77 N HA -0.059 4.681 4.740 0.000 0.000 0.186 77 N C 1.492 176.959 175.510 -0.072 0.000 1.019 77 N CA 1.313 54.340 53.050 -0.039 0.000 0.856 77 N CB -0.273 38.197 38.487 -0.028 0.000 0.993 77 N HN 0.568 nan 8.380 nan 0.000 0.426 78 I N 0.710 121.212 120.570 -0.114 0.000 2.277 78 I HA -0.188 3.982 4.170 0.000 0.000 0.243 78 I C 2.034 178.057 176.117 -0.156 0.000 1.094 78 I CA 0.662 61.829 61.300 -0.221 0.000 1.393 78 I CB -0.084 37.704 38.000 -0.353 0.000 1.078 78 I HN 0.101 nan 8.210 nan 0.000 0.417 79 K N 0.513 120.851 120.400 -0.103 0.000 2.052 79 K HA -0.320 4.000 4.320 0.000 0.000 0.215 79 K C 2.162 178.730 176.600 -0.052 0.000 1.053 79 K CA 1.888 58.135 56.287 -0.067 0.000 0.934 79 K CB -0.474 32.000 32.500 -0.042 0.000 0.717 79 K HN 0.245 nan 8.250 nan 0.000 0.450 80 R N 1.329 121.802 120.500 -0.045 0.000 2.159 80 R HA -0.184 4.156 4.340 0.000 0.000 0.249 80 R C 2.124 178.408 176.300 -0.026 0.000 1.136 80 R CA 1.706 57.789 56.100 -0.029 0.000 0.951 80 R CB -0.497 29.788 30.300 -0.024 0.000 0.876 80 R HN 0.204 nan 8.270 nan 0.000 0.440 81 L N 1.668 122.868 121.223 -0.039 0.000 2.671 81 L HA -0.149 4.191 4.340 0.000 0.000 0.236 81 L C 1.758 178.622 176.870 -0.011 0.000 1.178 81 L CA 0.583 55.410 54.840 -0.022 0.000 0.829 81 L CB -0.591 41.449 42.059 -0.032 0.000 0.956 81 L HN 0.501 nan 8.230 nan 0.000 0.455 82 M N 0.042 119.631 119.600 -0.017 0.000 2.853 82 M HA 0.104 4.584 4.480 0.000 0.000 0.274 82 M C 0.522 176.821 176.300 -0.000 0.000 1.289 82 M CA -0.173 55.123 55.300 -0.007 0.000 1.031 82 M CB -0.602 31.990 32.600 -0.014 0.000 1.352 82 M HN 0.061 nan 8.290 nan 0.000 0.485 83 D N 1.861 122.263 120.400 0.004 0.000 1.658 83 D HA -0.124 4.516 4.640 0.000 0.000 0.319 83 D C 1.509 177.816 176.300 0.011 0.000 1.076 83 D CA 0.309 54.314 54.000 0.007 0.000 0.860 83 D CB -0.093 40.714 40.800 0.011 0.000 1.368 83 D HN 0.330 nan 8.370 nan 0.000 0.468 84 I N -0.780 119.800 120.570 0.016 0.000 2.876 84 I HA 0.141 4.311 4.170 0.000 0.000 0.264 84 I C 1.020 177.151 176.117 0.024 0.000 1.204 84 I CA 1.220 62.530 61.300 0.017 0.000 1.485 84 I CB -0.318 37.692 38.000 0.017 0.000 1.103 84 I HN 0.706 nan 8.210 nan 0.000 0.446 85 G N 1.598 110.416 108.800 0.030 0.000 2.511 85 G HA2 -0.108 3.852 3.960 0.000 0.000 0.230 85 G HA3 -0.108 3.852 3.960 0.000 0.000 0.230 85 G C 0.183 175.121 174.900 0.063 0.000 1.264 85 G CA -0.342 44.782 45.100 0.041 0.000 0.866 85 G HN 0.317 nan 8.290 nan 0.000 0.523 86 C N -0.873 118.463 119.300 0.060 0.000 2.702 86 C HA 0.387 4.847 4.460 0.000 0.000 0.411 86 C C 1.748 176.817 174.990 0.131 0.000 1.286 86 C CA -0.043 59.027 59.018 0.088 0.000 1.979 86 C CB -0.217 27.563 27.740 0.067 0.000 2.728 86 C HN 0.760 nan 8.230 nan 0.000 0.652 87 Y N 1.079 121.392 120.300 0.022 0.000 2.421 87 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 87 Y C 2.598 178.518 175.900 0.033 0.000 1.136 87 Y CA 1.973 60.086 58.100 0.022 0.000 1.255 87 Y CB -0.459 38.009 38.460 0.014 0.000 0.991 87 Y HN 0.795 nan 8.280 nan 0.000 0.552 88 R N -0.453 120.030 120.500 -0.028 0.000 2.297 88 R HA 0.109 4.449 4.340 0.000 0.000 0.197 88 R C 2.163 178.483 176.300 0.034 0.000 0.943 88 R CA 0.714 56.768 56.100 -0.077 0.000 1.038 88 R CB -0.318 29.993 30.300 0.019 0.000 0.957 88 R HN 0.440 nan 8.270 nan 0.000 0.484 89 G N 0.920 109.739 108.800 0.032 0.000 2.439 89 G HA2 0.023 3.983 3.960 0.000 0.000 0.212 89 G HA3 0.023 3.983 3.960 0.000 0.000 0.212 89 G C 0.444 175.375 174.900 0.051 0.000 1.199 89 G CA -0.077 45.052 45.100 0.048 0.000 0.807 89 G HN 0.126 nan 8.290 nan 0.000 0.537 90 L N -0.117 121.114 121.223 0.014 0.000 2.397 90 L HA 0.481 4.821 4.340 0.000 0.000 0.271 90 L C 1.306 178.130 176.870 -0.076 0.000 1.148 90 L CA -0.505 54.337 54.840 0.002 0.000 0.825 90 L CB 0.946 43.022 42.059 0.027 0.000 1.117 90 L HN 0.230 nan 8.230 nan 0.000 0.456 91 R N 0.096 120.558 120.500 -0.064 0.000 2.354 91 R HA -0.156 4.184 4.340 0.000 0.000 0.361 91 R C 1.151 177.388 176.300 -0.104 0.000 0.280 91 R CA 1.385 57.405 56.100 -0.133 0.000 1.424 91 R CB -1.171 28.961 30.300 -0.280 0.000 1.781 91 R HN 0.864 nan 8.270 nan 0.000 0.225 92 H N 0.012 119.033 119.070 -0.082 0.000 2.368 92 H HA 0.225 4.781 4.556 0.000 0.000 0.311 92 H C 1.811 177.116 175.328 -0.038 0.000 1.042 92 H CA 0.658 56.672 56.048 -0.056 0.000 1.377 92 H CB 0.349 30.079 29.762 -0.054 0.000 1.473 92 H HN -0.093 nan 8.280 nan 0.000 0.593 93 R N 0.678 121.250 120.500 0.120 0.000 2.134 93 R HA -0.104 4.236 4.340 0.000 0.000 0.248 93 R C 0.411 176.733 176.300 0.037 0.000 1.143 93 R CA 1.430 57.561 56.100 0.052 0.000 0.957 93 R CB -0.061 30.259 30.300 0.033 0.000 0.867 93 R HN 0.069 nan 8.270 nan 0.000 0.441 94 R N -0.537 119.978 120.500 0.026 0.000 2.835 94 R HA 0.345 4.685 4.340 0.000 0.000 0.290 94 R C -0.763 175.538 176.300 0.001 0.000 1.410 94 R CA 0.299 56.407 56.100 0.013 0.000 1.590 94 R CB 0.887 31.193 30.300 0.010 0.000 1.288 94 R HN 0.391 nan 8.270 nan 0.000 0.637 95 G N 1.005 109.808 108.800 0.004 0.000 3.260 95 G HA2 -0.142 3.818 3.960 0.000 0.000 0.608 95 G HA3 -0.142 3.818 3.960 0.000 0.000 0.608 95 G C -0.623 174.248 174.900 -0.047 0.000 1.636 95 G CA 0.010 45.099 45.100 -0.018 0.000 1.181 95 G HN 0.555 nan 8.290 nan 0.000 0.585 96 L N 0.275 121.456 121.223 -0.070 0.000 2.856 96 L HA -0.032 4.308 4.340 0.000 0.000 0.331 96 L C -2.158 174.629 176.870 -0.139 0.000 1.088 96 L CA -0.522 54.268 54.840 -0.083 0.000 1.110 96 L CB -0.143 41.878 42.059 -0.064 0.000 0.680 96 L HN 0.751 nan 8.230 nan 0.000 0.114 97 P HA 0.029 nan 4.420 nan 0.000 0.261 97 P C 0.128 177.318 177.300 -0.182 0.000 1.173 97 P CA 0.104 63.121 63.100 -0.138 0.000 0.760 97 P CB 0.692 32.343 31.700 -0.082 0.000 0.783 98 V N 3.184 122.961 119.914 -0.228 0.000 3.380 98 V HA 0.213 4.333 4.120 0.000 0.000 0.307 98 V C 1.610 177.608 176.094 -0.160 0.000 1.434 98 V CA 0.307 62.448 62.300 -0.265 0.000 1.075 98 V CB -0.573 31.059 31.823 -0.318 0.000 0.954 98 V HN 0.489 nan 8.190 nan 0.000 0.444 99 R N 1.563 121.996 120.500 -0.112 0.000 2.609 99 R HA 0.364 4.704 4.340 0.000 0.000 0.326 99 R C 1.048 177.331 176.300 -0.027 0.000 1.090 99 R CA 0.309 56.376 56.100 -0.054 0.000 1.072 99 R CB 0.641 30.911 30.300 -0.051 0.000 1.330 99 R HN 0.495 nan 8.270 nan 0.000 0.572 100 G N 2.444 111.230 108.800 -0.024 0.000 2.222 100 G HA2 -0.301 3.659 3.960 0.000 0.000 0.234 100 G HA3 -0.301 3.659 3.960 0.000 0.000 0.234 100 G C -0.387 174.518 174.900 0.009 0.000 0.698 100 G CA 0.419 45.531 45.100 0.018 0.000 1.094 100 G HN 0.389 nan 8.290 nan 0.000 0.316 101 Q N -0.261 119.537 119.800 -0.002 0.000 2.668 101 Q HA 0.826 5.166 4.340 0.000 0.000 0.298 101 Q C 0.611 176.612 176.000 0.001 0.000 1.071 101 Q CA -0.601 55.200 55.803 -0.004 0.000 0.789 101 Q CB 1.030 29.759 28.738 -0.016 0.000 1.497 101 Q HN 0.904 nan 8.270 nan 0.000 0.460 102 R N 0.559 121.059 120.500 -0.000 0.000 2.488 102 R HA 0.117 4.457 4.340 0.000 0.000 0.306 102 R C 0.613 176.912 176.300 -0.002 0.000 1.271 102 R CA 0.535 56.636 56.100 0.001 0.000 1.022 102 R CB -1.763 28.537 30.300 0.000 0.000 1.054 102 R HN 0.685 nan 8.270 nan 0.000 0.500 103 T N -1.625 112.929 114.554 0.001 0.000 3.252 103 T HA 0.160 4.510 4.350 0.000 0.000 0.250 103 T C 1.753 176.453 174.700 0.000 0.000 1.123 103 T CA 0.556 62.654 62.100 -0.002 0.000 1.006 103 T CB -0.169 68.699 68.868 -0.001 0.000 0.992 103 T HN 0.818 nan 8.240 nan 0.000 0.547 104 R N 2.311 122.812 120.500 0.001 0.000 1.583 104 R HA 0.423 4.763 4.340 0.000 0.000 0.123 104 R C 1.538 177.837 176.300 -0.001 0.000 1.213 104 R CA 0.841 56.941 56.100 0.002 0.000 1.768 104 R CB -1.544 28.757 30.300 0.003 0.000 0.787 104 R HN 0.631 nan 8.270 nan 0.000 0.619 105 T N -0.617 113.937 114.554 -0.001 0.000 2.919 105 T HA 0.430 4.780 4.350 0.000 0.000 0.302 105 T C 0.111 174.809 174.700 -0.003 0.000 1.031 105 T CA 0.342 62.441 62.100 -0.002 0.000 1.127 105 T CB 0.327 69.194 68.868 -0.001 0.000 0.952 105 T HN 0.901 nan 8.240 nan 0.000 0.540 106 N N 1.084 119.781 118.700 -0.004 0.000 5.574 106 N HA 0.074 4.814 4.740 0.000 0.000 0.347 106 N C 0.562 176.067 175.510 -0.009 0.000 0.923 106 N CA 0.626 53.673 53.050 -0.006 0.000 1.082 106 N CB -1.609 36.874 38.487 -0.006 0.000 0.991 106 N HN 1.910 nan 8.380 nan 0.000 0.402 107 A N -2.511 120.302 122.820 -0.012 0.000 2.952 107 A HA -0.162 4.158 4.320 0.000 0.000 0.252 107 A C 1.744 179.318 177.584 -0.016 0.000 1.323 107 A CA 3.252 55.279 52.037 -0.017 0.000 0.957 107 A CB -2.636 16.353 19.000 -0.018 0.000 1.130 107 A HN 1.496 nan 8.150 nan 0.000 0.799 108 R N -1.068 119.425 120.500 -0.012 0.000 2.088 108 R HA -0.097 4.243 4.340 0.000 0.000 0.232 108 R C 2.289 178.582 176.300 -0.011 0.000 1.136 108 R CA 2.816 58.910 56.100 -0.010 0.000 0.926 108 R CB -2.091 28.204 30.300 -0.007 0.000 0.837 108 R HN 1.121 nan 8.270 nan 0.000 0.429 109 T N -0.060 114.487 114.554 -0.011 0.000 2.795 109 T HA -0.209 4.141 4.350 0.000 0.000 0.266 109 T C 1.922 176.613 174.700 -0.015 0.000 1.056 109 T CA 1.770 63.863 62.100 -0.011 0.000 1.141 109 T CB -0.225 68.636 68.868 -0.011 0.000 0.840 109 T HN 0.455 nan 8.240 nan 0.000 0.493 110 R N 0.296 120.783 120.500 -0.022 0.000 2.175 110 R HA 0.157 4.497 4.340 0.000 0.000 0.202 110 R C 1.155 177.441 176.300 -0.023 0.000 1.018 110 R CA 0.494 56.576 56.100 -0.030 0.000 1.029 110 R CB 0.206 30.476 30.300 -0.050 0.000 0.959 110 R HN 0.342 nan 8.270 nan 0.000 0.480 111 K N 0.172 120.561 120.400 -0.019 0.000 2.132 111 K HA 0.434 4.754 4.320 0.000 0.000 0.241 111 K C 0.174 176.769 176.600 -0.008 0.000 1.000 111 K CA -0.041 56.238 56.287 -0.013 0.000 0.911 111 K CB 0.400 32.893 32.500 -0.013 0.000 1.093 111 K HN 0.224 nan 8.250 nan 0.000 0.460 112 G N 3.175 111.971 108.800 -0.006 0.000 2.716 112 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 112 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 112 G C -1.828 173.070 174.900 -0.004 0.000 0.811 112 G CA -0.400 44.698 45.100 -0.004 0.000 1.758 112 G HN 0.746 nan 8.290 nan 0.000 0.512 113 P HA -0.192 nan 4.420 nan 0.000 0.285 113 P C 0.604 177.902 177.300 -0.003 0.000 1.678 113 P CA 0.954 64.052 63.100 -0.003 0.000 1.360 113 P CB 0.109 31.807 31.700 -0.003 0.000 0.520 114 R N 0.900 121.398 120.500 -0.002 0.000 2.561 114 R HA 0.365 4.705 4.340 0.000 0.000 0.347 114 R C 1.328 177.627 176.300 -0.001 0.000 0.916 114 R CA 1.348 57.447 56.100 -0.002 0.000 1.063 114 R CB -1.479 28.820 30.300 -0.002 0.000 0.916 114 R HN 0.750 nan 8.270 nan 0.000 0.410 115 K N 1.521 121.920 120.400 -0.001 0.000 2.476 115 K HA 0.152 4.472 4.320 0.000 0.000 0.196 115 K C 1.717 178.317 176.600 -0.001 0.000 1.025 115 K CA 0.785 57.072 56.287 -0.001 0.000 1.138 115 K CB -0.899 31.601 32.500 -0.001 0.000 0.860 115 K HN 1.000 nan 8.250 nan 0.000 0.515 116 T N -0.420 114.134 114.554 -0.001 0.000 12.930 116 T HA -0.300 4.050 4.350 0.000 0.000 0.400 116 T C 0.609 175.309 174.700 -0.000 0.000 1.463 116 T CA 2.135 64.235 62.100 -0.000 0.000 2.252 116 T CB -1.763 67.104 68.868 -0.000 0.000 2.673 116 T HN 1.508 nan 8.240 nan 0.000 0.523 117 V N -0.586 119.328 119.914 0.000 0.000 3.306 117 V HA 0.234 4.354 4.120 0.000 0.000 0.476 117 V C 0.185 176.279 176.094 0.000 0.000 0.682 117 V CA -0.538 61.762 62.300 0.000 0.000 2.018 117 V CB -1.256 30.567 31.823 0.001 0.000 2.473 117 V HN 1.867 nan 8.190 nan 0.000 0.500 118 A N 3.361 126.181 122.820 0.000 0.000 2.445 118 A HA 0.826 5.146 4.320 0.000 0.000 0.242 118 A C 0.947 178.531 177.584 0.001 0.000 1.075 118 A CA 0.898 52.935 52.037 0.000 0.000 0.777 118 A CB 0.881 19.881 19.000 0.000 0.000 1.013 118 A HN 2.242 nan 8.150 nan 0.000 0.493 119 G N 0.205 109.005 108.800 0.001 0.000 3.414 119 G HA2 0.661 4.621 3.960 0.000 0.000 0.196 119 G HA3 0.661 4.621 3.960 0.000 0.000 0.196 119 G C 0.200 175.100 174.900 0.001 0.000 1.486 119 G CA 0.525 45.625 45.100 0.001 0.000 0.811 119 G HN 1.136 nan 8.290 nan 0.000 0.704 120 K N 0.000 120.400 120.400 0.001 0.000 2.780 120 K HA 0.000 4.320 4.320 0.000 0.000 0.191 120 K CA 0.000 56.287 56.287 0.001 0.000 0.838 120 K CB 0.000 32.501 32.500 0.001 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543