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 1hr0_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 1.041 121.551 120.500 0.017 0.000 2.483 3 R HA 0.210 4.550 4.340 -0.000 0.000 0.329 3 R C 0.154 176.473 176.300 0.031 0.000 0.961 3 R CA 0.439 56.553 56.100 0.024 0.000 1.041 3 R CB -0.116 30.196 30.300 0.020 0.000 0.930 3 R HN 0.632 nan 8.270 nan 0.000 0.413 4 I N 1.551 122.147 120.570 0.042 0.000 4.994 4 I HA 0.104 4.274 4.170 -0.000 0.000 0.231 4 I C 1.091 177.240 176.117 0.052 0.000 0.970 4 I CA -0.083 61.246 61.300 0.049 0.000 1.658 4 I CB -0.358 37.682 38.000 0.066 0.000 1.476 4 I HN 0.583 nan 8.210 nan 0.000 0.462 5 A N 0.684 123.546 122.820 0.070 0.000 2.346 5 A HA 0.358 4.678 4.320 -0.000 0.000 0.255 5 A C 0.664 178.282 177.584 0.057 0.000 1.113 5 A CA 0.289 52.370 52.037 0.072 0.000 0.798 5 A CB -0.681 18.379 19.000 0.101 0.000 1.073 5 A HN 0.575 nan 8.150 nan 0.000 0.502 6 G N -0.615 108.216 108.800 0.052 0.000 2.215 6 G HA2 0.388 4.348 3.960 -0.000 0.000 0.266 6 G HA3 0.388 4.348 3.960 -0.000 0.000 0.266 6 G C 0.735 175.655 174.900 0.034 0.000 0.831 6 G CA 1.028 46.150 45.100 0.037 0.000 1.010 6 G HN 2.413 nan 8.290 nan 0.000 0.346 7 V N -1.253 118.677 119.914 0.027 0.000 4.075 7 V HA -0.208 3.912 4.120 -0.000 0.000 0.218 7 V C 0.083 176.198 176.094 0.034 0.000 0.527 7 V CA 1.684 63.998 62.300 0.024 0.000 0.911 7 V CB -2.036 29.795 31.823 0.014 0.000 0.963 7 V HN 0.727 nan 8.190 nan 0.000 1.147 8 E N 0.999 121.227 120.200 0.046 0.000 2.197 8 E HA 0.763 5.113 4.350 -0.000 0.000 0.281 8 E C -0.159 176.472 176.600 0.051 0.000 0.995 8 E CA -0.600 55.837 56.400 0.062 0.000 0.808 8 E CB 1.770 31.519 29.700 0.083 0.000 1.093 8 E HN 0.707 nan 8.360 nan 0.000 0.394 9 I N 2.781 123.380 120.570 0.048 0.000 2.714 9 I HA 0.180 4.350 4.170 -0.000 0.000 0.274 9 I C -2.382 173.736 176.117 0.002 0.000 1.261 9 I CA -1.593 59.722 61.300 0.025 0.000 1.008 9 I CB 1.039 39.048 38.000 0.015 0.000 1.289 9 I HN 0.121 nan 8.210 nan 0.000 0.529 10 P HA 0.589 nan 4.420 nan 0.000 0.285 10 P C -0.659 176.579 177.300 -0.104 0.000 1.259 10 P CA -0.460 62.582 63.100 -0.097 0.000 0.794 10 P CB 2.154 33.817 31.700 -0.063 0.000 0.940 11 R N 1.986 122.392 120.500 -0.156 0.000 2.781 11 R HA 0.310 4.650 4.340 -0.000 0.000 0.269 11 R C 0.504 176.736 176.300 -0.114 0.000 1.025 11 R CA -0.562 55.475 56.100 -0.104 0.000 0.914 11 R CB 0.831 31.092 30.300 -0.065 0.000 1.236 11 R HN 0.420 nan 8.270 nan 0.000 0.465 12 N N -0.043 118.614 118.700 -0.070 0.000 2.809 12 N HA -0.205 4.535 4.740 -0.000 0.000 0.244 12 N C -1.177 174.299 175.510 -0.057 0.000 1.018 12 N CA 1.812 54.828 53.050 -0.056 0.000 0.917 12 N CB -0.260 38.196 38.487 -0.052 0.000 1.130 12 N HN 0.531 nan 8.380 nan 0.000 0.591 13 K N 0.442 120.794 120.400 -0.079 0.000 2.295 13 K HA 0.411 4.731 4.320 -0.000 0.000 0.239 13 K C -0.100 176.478 176.600 -0.036 0.000 0.991 13 K CA -0.694 55.556 56.287 -0.062 0.000 0.845 13 K CB 1.322 33.760 32.500 -0.104 0.000 1.197 13 K HN 0.055 nan 8.250 nan 0.000 0.441 14 R N 0.835 121.328 120.500 -0.011 0.000 2.523 14 R HA -0.085 4.255 4.340 -0.000 0.000 0.281 14 R C 1.250 177.557 176.300 0.011 0.000 0.969 14 R CA -0.259 55.844 56.100 0.005 0.000 1.093 14 R CB -0.124 30.186 30.300 0.017 0.000 0.917 14 R HN 0.391 nan 8.270 nan 0.000 0.408 15 V N 2.949 122.873 119.914 0.017 0.000 2.250 15 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 15 V C 1.850 177.976 176.094 0.054 0.000 1.065 15 V CA 2.407 64.725 62.300 0.030 0.000 1.039 15 V CB -0.784 31.061 31.823 0.037 0.000 0.647 15 V HN 0.895 nan 8.190 nan 0.000 0.446 16 D N 0.679 121.113 120.400 0.058 0.000 2.103 16 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 16 D C 1.928 178.280 176.300 0.086 0.000 0.997 16 D CA 1.827 55.870 54.000 0.072 0.000 0.833 16 D CB -1.180 39.654 40.800 0.058 0.000 0.961 16 D HN 0.292 nan 8.370 nan 0.000 0.447 17 V N 0.769 120.732 119.914 0.082 0.000 2.332 17 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 17 V C 2.661 178.871 176.094 0.193 0.000 1.055 17 V CA 2.056 64.431 62.300 0.125 0.000 1.038 17 V CB -0.975 30.908 31.823 0.100 0.000 0.651 17 V HN 0.460 nan 8.190 nan 0.000 0.450 18 A N -0.533 122.335 122.820 0.081 0.000 1.873 18 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 18 A C 2.173 179.842 177.584 0.142 0.000 1.186 18 A CA 1.637 53.678 52.037 0.008 0.000 0.616 18 A CB -0.567 18.392 19.000 -0.069 0.000 0.823 18 A HN 0.489 nan 8.150 nan 0.000 0.442 19 L N -0.719 120.580 121.223 0.127 0.000 2.129 19 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 19 L C 2.732 179.701 176.870 0.164 0.000 1.087 19 L CA 1.671 56.596 54.840 0.142 0.000 0.757 19 L CB -0.747 41.396 42.059 0.139 0.000 0.896 19 L HN 0.380 nan 8.230 nan 0.000 0.434 20 T N -1.387 113.278 114.554 0.185 0.000 2.803 20 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 20 T C 1.333 176.111 174.700 0.130 0.000 1.052 20 T CA 1.188 63.367 62.100 0.132 0.000 1.136 20 T CB -0.257 68.685 68.868 0.123 0.000 0.864 20 T HN 0.258 nan 8.240 nan 0.000 0.467 21 Y N 0.835 121.153 120.300 0.030 0.000 2.688 21 Y HA 0.240 4.790 4.550 -0.000 0.000 0.311 21 Y C 0.838 176.771 175.900 0.055 0.000 1.185 21 Y CA -0.358 57.764 58.100 0.038 0.000 1.336 21 Y CB -0.806 37.673 38.460 0.033 0.000 1.015 21 Y HN 0.276 nan 8.280 nan 0.000 0.522 22 I N -1.758 118.915 120.570 0.172 0.000 2.566 22 I HA 0.005 4.175 4.170 -0.000 0.000 0.303 22 I C 1.121 177.326 176.117 0.146 0.000 0.983 22 I CA -0.915 60.475 61.300 0.151 0.000 1.235 22 I CB 0.896 38.979 38.000 0.138 0.000 1.386 22 I HN -0.092 nan 8.210 nan 0.000 0.494 23 Y N 4.002 124.307 120.300 0.009 0.000 2.034 23 Y HA -0.156 4.394 4.550 -0.000 0.000 0.269 23 Y C 2.109 177.983 175.900 -0.042 0.000 1.125 23 Y CA 1.865 59.954 58.100 -0.018 0.000 1.097 23 Y CB -0.705 37.751 38.460 -0.008 0.000 0.978 23 Y HN 0.592 nan 8.280 nan 0.000 0.480 24 G N 0.272 109.004 108.800 -0.115 0.000 3.295 24 G HA2 0.213 4.173 3.960 -0.000 0.000 0.231 24 G HA3 0.213 4.173 3.960 -0.000 0.000 0.231 24 G C -0.175 174.558 174.900 -0.278 0.000 1.277 24 G CA -0.087 44.853 45.100 -0.267 0.000 1.013 24 G HN 0.249 nan 8.290 nan 0.000 0.509 25 I N 0.388 120.838 120.570 -0.200 0.000 2.466 25 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 25 I C 0.585 176.600 176.117 -0.170 0.000 1.026 25 I CA -0.871 60.298 61.300 -0.218 0.000 1.078 25 I CB 2.210 40.173 38.000 -0.063 0.000 1.249 25 I HN 0.069 nan 8.210 nan 0.000 0.429 26 G N 3.540 112.216 108.800 -0.206 0.000 2.932 26 G HA2 0.303 4.263 3.960 -0.000 0.000 0.283 26 G HA3 0.303 4.263 3.960 -0.000 0.000 0.283 26 G C 0.409 175.258 174.900 -0.085 0.000 1.336 26 G CA -0.363 44.655 45.100 -0.137 0.000 1.056 26 G HN 0.431 nan 8.290 nan 0.000 0.522 27 K N -0.441 119.927 120.400 -0.054 0.000 2.281 27 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 27 K C 2.439 179.027 176.600 -0.021 0.000 1.046 27 K CA 1.291 57.566 56.287 -0.019 0.000 0.938 27 K CB -0.385 32.108 32.500 -0.012 0.000 0.737 27 K HN 0.424 nan 8.250 nan 0.000 0.458 28 A N 0.933 123.721 122.820 -0.054 0.000 1.832 28 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 28 A C 2.166 179.725 177.584 -0.042 0.000 1.204 28 A CA 1.045 53.053 52.037 -0.048 0.000 0.606 28 A CB -0.428 18.526 19.000 -0.077 0.000 0.849 28 A HN 0.232 nan 8.150 nan 0.000 0.445 29 R N -0.398 120.006 120.500 -0.160 0.000 2.127 29 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 29 R C 2.353 178.705 176.300 0.085 0.000 1.134 29 R CA 1.122 57.085 56.100 -0.227 0.000 0.975 29 R CB -0.412 29.313 30.300 -0.959 0.000 0.865 29 R HN 0.542 nan 8.270 nan 0.000 0.447 30 A N 1.268 124.118 122.820 0.050 0.000 1.872 30 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 30 A C 1.980 179.651 177.584 0.144 0.000 1.187 30 A CA 1.183 53.303 52.037 0.139 0.000 0.614 30 A CB -0.302 18.752 19.000 0.089 0.000 0.826 30 A HN 0.172 nan 8.150 nan 0.000 0.442 31 K N -0.348 120.108 120.400 0.094 0.000 2.515 31 K HA -0.123 4.197 4.320 -0.000 0.000 0.196 31 K C 1.810 178.470 176.600 0.099 0.000 1.038 31 K CA 1.259 57.594 56.287 0.080 0.000 0.967 31 K CB 0.016 32.546 32.500 0.051 0.000 0.780 31 K HN 0.658 nan 8.250 nan 0.000 0.483 32 E N -0.290 120.005 120.200 0.159 0.000 2.110 32 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 32 E C 1.721 178.458 176.600 0.229 0.000 0.950 32 E CA 0.613 57.128 56.400 0.193 0.000 0.840 32 E CB -0.044 29.818 29.700 0.270 0.000 0.809 32 E HN 0.297 nan 8.360 nan 0.000 0.465 33 A N 1.619 124.696 122.820 0.428 0.000 2.024 33 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 33 A C 2.221 179.901 177.584 0.161 0.000 1.164 33 A CA 0.996 53.304 52.037 0.453 0.000 0.643 33 A CB -0.539 18.850 19.000 0.648 0.000 0.806 33 A HN 0.302 nan 8.150 nan 0.000 0.451 34 L N -1.530 119.772 121.223 0.133 0.000 2.179 34 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 34 L C 2.504 179.379 176.870 0.008 0.000 1.096 34 L CA 1.296 56.174 54.840 0.064 0.000 0.779 34 L CB -0.413 41.687 42.059 0.068 0.000 0.922 34 L HN 0.456 nan 8.230 nan 0.000 0.443 35 E N 1.062 121.268 120.200 0.011 0.000 2.005 35 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 35 E C 2.146 178.691 176.600 -0.092 0.000 1.010 35 E CA 1.659 58.046 56.400 -0.022 0.000 0.825 35 E CB 0.086 29.788 29.700 0.003 0.000 0.769 35 E HN 0.180 nan 8.360 nan 0.000 0.456 36 K N -0.734 119.554 120.400 -0.187 0.000 2.009 36 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 36 K C 2.062 178.479 176.600 -0.305 0.000 1.049 36 K CA 1.741 57.822 56.287 -0.343 0.000 0.929 36 K CB -0.378 31.663 32.500 -0.765 0.000 0.714 36 K HN 0.147 nan 8.250 nan 0.000 0.440 37 T N 0.731 115.113 114.554 -0.286 0.000 3.228 37 T HA 0.028 4.378 4.350 -0.000 0.000 0.261 37 T C 0.530 175.185 174.700 -0.074 0.000 1.171 37 T CA 0.626 62.639 62.100 -0.146 0.000 1.056 37 T CB -0.459 68.382 68.868 -0.045 0.000 0.938 37 T HN 0.540 nan 8.240 nan 0.000 0.539 38 G N 2.193 110.947 108.800 -0.077 0.000 2.144 38 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 38 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 38 G C -0.277 174.611 174.900 -0.021 0.000 0.780 38 G CA 0.063 45.137 45.100 -0.043 0.000 1.183 38 G HN 0.640 nan 8.290 nan 0.000 0.345 39 I N 0.642 121.208 120.570 -0.008 0.000 2.610 39 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 39 I C 0.358 176.481 176.117 0.010 0.000 1.163 39 I CA -0.958 60.344 61.300 0.004 0.000 1.044 39 I CB 1.951 39.959 38.000 0.015 0.000 1.251 39 I HN 0.449 nan 8.210 nan 0.000 0.424 40 N N 7.242 125.947 118.700 0.008 0.000 2.359 40 N HA 0.008 4.748 4.740 -0.000 0.000 0.261 40 N C -1.847 173.673 175.510 0.017 0.000 1.267 40 N CA -0.845 52.211 53.050 0.010 0.000 0.864 40 N CB 1.231 39.723 38.487 0.008 0.000 1.063 40 N HN 0.290 nan 8.380 nan 0.000 0.474 41 P HA -0.089 nan 4.420 nan 0.000 0.215 41 P C 0.755 178.069 177.300 0.023 0.000 1.157 41 P CA 1.105 64.222 63.100 0.028 0.000 0.863 41 P CB 0.037 31.755 31.700 0.031 0.000 0.787 42 A N -0.508 122.323 122.820 0.018 0.000 2.285 42 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 42 A C 0.984 178.574 177.584 0.010 0.000 1.188 42 A CA 1.312 53.357 52.037 0.014 0.000 0.707 42 A CB -1.864 17.143 19.000 0.011 0.000 0.771 42 A HN 0.354 nan 8.150 nan 0.000 0.488 43 T N -2.001 112.559 114.554 0.011 0.000 2.897 43 T HA 0.535 4.885 4.350 -0.000 0.000 0.294 43 T C 0.022 174.724 174.700 0.004 0.000 1.004 43 T CA -0.801 61.303 62.100 0.007 0.000 1.106 43 T CB 1.040 69.912 68.868 0.007 0.000 0.949 43 T HN 0.205 nan 8.240 nan 0.000 0.520 44 R N 2.205 122.705 120.500 -0.001 0.000 2.491 44 R HA 0.290 4.630 4.340 -0.000 0.000 0.283 44 R C 1.421 177.716 176.300 -0.008 0.000 1.072 44 R CA -0.356 55.739 56.100 -0.008 0.000 1.048 44 R CB -0.017 30.277 30.300 -0.010 0.000 0.983 44 R HN 0.621 nan 8.270 nan 0.000 0.450 45 V N 4.373 124.278 119.914 -0.015 0.000 2.324 45 V HA -0.378 3.742 4.120 -0.000 0.000 0.250 45 V C 1.979 178.067 176.094 -0.010 0.000 1.060 45 V CA 2.476 64.768 62.300 -0.013 0.000 1.042 45 V CB -0.676 31.131 31.823 -0.026 0.000 0.650 45 V HN 0.808 nan 8.190 nan 0.000 0.450 46 K N 0.502 120.893 120.400 -0.015 0.000 2.057 46 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 46 K C 1.505 178.101 176.600 -0.006 0.000 1.049 46 K CA 2.182 58.462 56.287 -0.011 0.000 0.931 46 K CB -0.507 31.985 32.500 -0.014 0.000 0.714 46 K HN 0.348 nan 8.250 nan 0.000 0.440 47 D N 0.658 121.055 120.400 -0.005 0.000 2.363 47 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 47 D C 1.017 177.317 176.300 0.000 0.000 1.020 47 D CA 0.204 54.202 54.000 -0.002 0.000 0.892 47 D CB 0.034 40.833 40.800 -0.002 0.000 0.900 47 D HN 0.211 nan 8.370 nan 0.000 0.531 48 L N -0.122 121.102 121.223 0.001 0.000 2.237 48 L HA -0.011 4.329 4.340 -0.000 0.000 0.163 48 L C 0.764 177.637 176.870 0.004 0.000 0.816 48 L CA 0.758 55.601 54.840 0.005 0.000 1.199 48 L CB 0.105 42.169 42.059 0.008 0.000 1.458 48 L HN -0.078 nan 8.230 nan 0.000 0.441 49 T N -1.828 112.729 114.554 0.006 0.000 2.932 49 T HA 0.091 4.441 4.350 -0.000 0.000 0.318 49 T C 0.175 174.879 174.700 0.007 0.000 1.265 49 T CA -0.598 61.505 62.100 0.005 0.000 1.036 49 T CB 1.839 70.709 68.868 0.004 0.000 1.209 49 T HN 0.468 nan 8.240 nan 0.000 0.484 50 E N 2.224 122.427 120.200 0.005 0.000 2.085 50 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 50 E C 2.090 178.694 176.600 0.007 0.000 0.994 50 E CA 2.280 58.683 56.400 0.006 0.000 0.801 50 E CB -0.387 29.316 29.700 0.004 0.000 0.743 50 E HN 0.684 nan 8.360 nan 0.000 0.453 51 A N 0.817 123.640 122.820 0.005 0.000 1.851 51 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 51 A C 2.114 179.703 177.584 0.008 0.000 1.195 51 A CA 2.103 54.142 52.037 0.005 0.000 0.622 51 A CB -0.846 18.156 19.000 0.002 0.000 0.831 51 A HN 0.409 nan 8.150 nan 0.000 0.444 52 E N -0.380 119.825 120.200 0.009 0.000 2.049 52 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 52 E C 1.748 178.361 176.600 0.021 0.000 1.007 52 E CA 1.477 57.885 56.400 0.013 0.000 0.809 52 E CB -0.450 29.258 29.700 0.013 0.000 0.749 52 E HN 0.345 nan 8.360 nan 0.000 0.450 53 V N 1.196 121.121 119.914 0.019 0.000 3.140 53 V HA -0.175 3.945 4.120 -0.000 0.000 0.269 53 V C 1.835 177.943 176.094 0.024 0.000 1.149 53 V CA 1.017 63.331 62.300 0.023 0.000 1.162 53 V CB -0.327 31.506 31.823 0.017 0.000 0.756 53 V HN 0.133 nan 8.190 nan 0.000 0.523 54 V N -0.900 119.026 119.914 0.020 0.000 2.690 54 V HA 0.006 4.126 4.120 -0.000 0.000 0.240 54 V C 2.390 178.498 176.094 0.023 0.000 1.078 54 V CA 0.898 63.209 62.300 0.018 0.000 1.102 54 V CB -0.427 31.403 31.823 0.012 0.000 0.800 54 V HN 0.350 nan 8.190 nan 0.000 0.479 55 R N 0.022 120.536 120.500 0.023 0.000 2.091 55 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 55 R C 2.324 178.659 176.300 0.058 0.000 1.136 55 R CA 1.569 57.686 56.100 0.029 0.000 0.959 55 R CB -0.444 29.864 30.300 0.014 0.000 0.856 55 R HN 0.371 nan 8.270 nan 0.000 0.437 56 L N 0.542 121.801 121.223 0.060 0.000 2.056 56 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 56 L C 2.770 179.688 176.870 0.079 0.000 1.078 56 L CA 1.238 56.132 54.840 0.091 0.000 0.749 56 L CB -0.201 41.906 42.059 0.078 0.000 0.901 56 L HN 0.156 nan 8.230 nan 0.000 0.433 57 R N -0.489 120.041 120.500 0.051 0.000 2.120 57 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 57 R C 2.048 178.357 176.300 0.014 0.000 1.123 57 R CA 1.321 57.442 56.100 0.035 0.000 0.975 57 R CB 0.083 30.399 30.300 0.027 0.000 0.866 57 R HN 0.383 nan 8.270 nan 0.000 0.446 58 E N -0.202 120.008 120.200 0.017 0.000 2.021 58 E HA -0.198 4.152 4.350 -0.000 0.000 0.189 58 E C 1.696 178.270 176.600 -0.043 0.000 0.980 58 E CA 0.975 57.373 56.400 -0.004 0.000 0.803 58 E CB -0.800 28.908 29.700 0.014 0.000 0.766 58 E HN 0.357 nan 8.360 nan 0.000 0.449 59 Y N 1.797 122.028 120.300 -0.114 0.000 2.365 59 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 59 Y C 1.976 177.671 175.900 -0.340 0.000 1.162 59 Y CA 0.797 58.774 58.100 -0.205 0.000 1.260 59 Y CB -0.088 38.265 38.460 -0.179 0.000 0.976 59 Y HN -0.192 nan 8.280 nan 0.000 0.548 60 V N -0.044 119.650 119.914 -0.365 0.000 2.339 60 V HA -0.192 3.928 4.120 -0.000 0.000 0.234 60 V C 2.090 178.035 176.094 -0.248 0.000 1.053 60 V CA 1.796 63.884 62.300 -0.353 0.000 1.042 60 V CB -0.569 31.273 31.823 0.032 0.000 0.678 60 V HN 0.231 nan 8.190 nan 0.000 0.475 61 E N 0.582 120.726 120.200 -0.093 0.000 2.136 61 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 61 E C 0.605 177.138 176.600 -0.110 0.000 1.019 61 E CA 1.287 57.657 56.400 -0.049 0.000 0.819 61 E CB -0.225 29.462 29.700 -0.021 0.000 0.739 61 E HN 0.618 nan 8.360 nan 0.000 0.458 62 N N -0.446 118.141 118.700 -0.188 0.000 2.457 62 N HA 0.106 4.846 4.740 -0.000 0.000 0.250 62 N C -0.511 174.745 175.510 -0.423 0.000 0.982 62 N CA -0.028 52.897 53.050 -0.209 0.000 0.941 62 N CB 1.462 39.865 38.487 -0.141 0.000 1.120 62 N HN -0.066 nan 8.380 nan 0.000 0.505 63 T N -0.084 114.218 114.554 -0.421 0.000 5.363 63 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 63 T C -1.172 173.227 174.700 -0.503 0.000 2.216 63 T CA -0.127 61.561 62.100 -0.687 0.000 3.802 63 T CB -0.428 67.516 68.868 -1.541 0.000 0.258 63 T HN 0.431 nan 8.240 nan 0.000 0.376 64 W N 1.533 122.738 121.300 -0.158 0.000 3.017 64 W HA 0.728 5.388 4.660 -0.000 0.000 0.341 64 W C -0.302 176.178 176.519 -0.065 0.000 1.180 64 W CA -0.901 56.383 57.345 -0.101 0.000 1.097 64 W CB 0.951 30.349 29.460 -0.105 0.000 1.468 64 W HN -0.094 nan 8.180 nan 0.000 0.584 65 K N 1.783 122.316 120.400 0.223 0.000 2.281 65 K HA 0.514 4.834 4.320 -0.000 0.000 0.272 65 K C -0.202 176.466 176.600 0.112 0.000 1.048 65 K CA -0.059 56.300 56.287 0.121 0.000 0.898 65 K CB 0.419 32.965 32.500 0.077 0.000 1.128 65 K HN 0.227 nan 8.250 nan 0.000 0.460 66 L N 1.640 122.941 121.223 0.130 0.000 2.293 66 L HA 0.408 4.748 4.340 -0.000 0.000 0.264 66 L C 0.966 177.956 176.870 0.199 0.000 1.029 66 L CA -1.140 53.788 54.840 0.147 0.000 0.897 66 L CB 0.514 42.666 42.059 0.155 0.000 1.497 66 L HN 0.624 nan 8.230 nan 0.000 0.495 67 E N 0.668 121.027 120.200 0.265 0.000 3.728 67 E HA -0.330 4.020 4.350 -0.000 0.000 0.340 67 E C 1.300 177.971 176.600 0.118 0.000 1.587 67 E CA 1.477 57.995 56.400 0.196 0.000 2.145 67 E CB -1.165 28.591 29.700 0.094 0.000 1.871 67 E HN 0.983 nan 8.360 nan 0.000 0.415 68 G N 0.669 109.480 108.800 0.018 0.000 2.679 68 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.222 68 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.222 68 G C 1.442 176.362 174.900 0.034 0.000 1.164 68 G CA 1.847 46.944 45.100 -0.006 0.000 0.769 68 G HN 0.600 nan 8.290 nan 0.000 0.610 69 E N -0.243 119.994 120.200 0.061 0.000 2.085 69 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 69 E C 2.569 179.222 176.600 0.089 0.000 0.994 69 E CA 0.797 57.235 56.400 0.063 0.000 0.801 69 E CB -0.202 29.535 29.700 0.061 0.000 0.743 69 E HN 0.504 nan 8.360 nan 0.000 0.453 70 L N 0.308 121.624 121.223 0.155 0.000 1.943 70 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 70 L C 2.755 179.757 176.870 0.220 0.000 1.074 70 L CA 1.637 56.594 54.840 0.195 0.000 0.759 70 L CB -0.366 41.862 42.059 0.282 0.000 0.888 70 L HN 0.156 nan 8.230 nan 0.000 0.433 71 R N -0.342 120.337 120.500 0.298 0.000 2.153 71 R HA -0.263 4.077 4.340 -0.000 0.000 0.252 71 R C 2.193 178.527 176.300 0.056 0.000 1.158 71 R CA 1.516 57.694 56.100 0.129 0.000 0.975 71 R CB -0.728 29.507 30.300 -0.108 0.000 0.871 71 R HN 0.486 nan 8.270 nan 0.000 0.450 72 A N 1.182 124.028 122.820 0.043 0.000 1.858 72 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 72 A C 2.109 179.706 177.584 0.022 0.000 1.190 72 A CA 1.661 53.710 52.037 0.020 0.000 0.617 72 A CB -0.559 18.452 19.000 0.019 0.000 0.827 72 A HN 0.477 nan 8.150 nan 0.000 0.443 73 E N -0.221 120.000 120.200 0.035 0.000 2.000 73 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 73 E C 1.914 178.523 176.600 0.016 0.000 1.011 73 E CA 1.931 58.345 56.400 0.024 0.000 0.836 73 E CB -0.364 29.353 29.700 0.029 0.000 0.778 73 E HN 0.245 nan 8.360 nan 0.000 0.462 74 V N 1.823 121.755 119.914 0.031 0.000 2.238 74 V HA -0.423 3.697 4.120 -0.000 0.000 0.253 74 V C 2.533 178.620 176.094 -0.013 0.000 1.050 74 V CA 2.674 64.985 62.300 0.018 0.000 1.045 74 V CB -1.504 30.353 31.823 0.057 0.000 0.670 74 V HN 0.607 nan 8.190 nan 0.000 0.469 75 A N 0.159 122.973 122.820 -0.009 0.000 1.896 75 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 75 A C 2.395 179.948 177.584 -0.052 0.000 1.206 75 A CA 3.337 55.348 52.037 -0.043 0.000 0.647 75 A CB -1.227 17.755 19.000 -0.030 0.000 0.828 75 A HN 0.934 nan 8.150 nan 0.000 0.455 76 A N -0.710 122.093 122.820 -0.028 0.000 2.076 76 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 76 A C 2.010 179.574 177.584 -0.032 0.000 1.160 76 A CA 1.809 53.830 52.037 -0.026 0.000 0.653 76 A CB -0.623 18.370 19.000 -0.012 0.000 0.801 76 A HN 0.606 nan 8.150 nan 0.000 0.455 77 N N 0.167 118.846 118.700 -0.035 0.000 2.092 77 N HA -0.060 4.680 4.740 -0.000 0.000 0.189 77 N C 1.730 177.202 175.510 -0.064 0.000 1.040 77 N CA 1.592 54.621 53.050 -0.034 0.000 0.845 77 N CB -0.329 38.144 38.487 -0.023 0.000 1.017 77 N HN 0.548 nan 8.380 nan 0.000 0.426 78 I N 1.452 121.950 120.570 -0.120 0.000 2.194 78 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 78 I C 2.505 178.520 176.117 -0.170 0.000 1.093 78 I CA 1.095 62.249 61.300 -0.245 0.000 1.355 78 I CB -0.314 37.433 38.000 -0.422 0.000 1.046 78 I HN 0.081 nan 8.210 nan 0.000 0.413 79 K N 1.332 121.663 120.400 -0.114 0.000 2.034 79 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 79 K C 2.196 178.768 176.600 -0.046 0.000 1.051 79 K CA 1.705 57.949 56.287 -0.071 0.000 0.931 79 K CB -0.434 32.036 32.500 -0.049 0.000 0.715 79 K HN 0.300 nan 8.250 nan 0.000 0.446 80 R N 1.146 121.624 120.500 -0.037 0.000 2.132 80 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 80 R C 2.420 178.716 176.300 -0.007 0.000 1.125 80 R CA 2.357 58.447 56.100 -0.017 0.000 0.914 80 R CB -0.709 29.584 30.300 -0.012 0.000 0.845 80 R HN 0.324 nan 8.270 nan 0.000 0.431 81 L N -0.938 120.283 121.223 -0.002 0.000 2.450 81 L HA -0.061 4.279 4.340 -0.000 0.000 0.224 81 L C 2.393 179.275 176.870 0.021 0.000 1.149 81 L CA 1.193 56.045 54.840 0.020 0.000 0.816 81 L CB -0.642 41.443 42.059 0.043 0.000 0.932 81 L HN 0.345 nan 8.230 nan 0.000 0.449 82 M N 0.026 119.627 119.600 0.001 0.000 2.506 82 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 82 M C 1.256 177.558 176.300 0.003 0.000 1.104 82 M CA 1.057 56.359 55.300 0.003 0.000 1.112 82 M CB 0.057 32.644 32.600 -0.022 0.000 1.401 82 M HN 0.252 nan 8.290 nan 0.000 0.473 83 D N 0.738 121.139 120.400 0.001 0.000 2.290 83 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 83 D C 0.829 177.135 176.300 0.010 0.000 0.967 83 D CA 0.579 54.581 54.000 0.003 0.000 0.893 83 D CB -0.070 40.729 40.800 -0.000 0.000 1.037 83 D HN 0.441 nan 8.370 nan 0.000 0.477 84 I N -0.652 119.927 120.570 0.013 0.000 2.575 84 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 84 I C 1.744 177.877 176.117 0.027 0.000 1.085 84 I CA -0.507 60.805 61.300 0.019 0.000 1.403 84 I CB 1.100 39.112 38.000 0.020 0.000 1.409 84 I HN -0.054 nan 8.210 nan 0.000 0.557 85 G N 4.649 113.467 108.800 0.029 0.000 2.759 85 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.224 85 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.224 85 G C 0.913 175.846 174.900 0.054 0.000 1.173 85 G CA 1.000 46.123 45.100 0.039 0.000 0.770 85 G HN 1.088 nan 8.290 nan 0.000 0.626 86 C N 0.406 119.742 119.300 0.061 0.000 0.938 86 C HA -0.241 4.219 4.460 -0.000 0.000 0.492 86 C C 1.724 176.777 174.990 0.105 0.000 1.117 86 C CA 0.109 59.177 59.018 0.083 0.000 2.429 86 C CB -1.829 25.948 27.740 0.062 0.000 3.299 86 C HN 0.642 nan 8.230 nan 0.000 0.199 87 Y N 4.697 125.006 120.300 0.015 0.000 2.069 87 Y HA -0.236 4.314 4.550 -0.000 0.000 0.278 87 Y C 2.406 178.312 175.900 0.010 0.000 1.175 87 Y CA 2.582 60.687 58.100 0.009 0.000 1.134 87 Y CB -0.522 37.938 38.460 0.001 0.000 0.965 87 Y HN 0.825 nan 8.280 nan 0.000 0.498 88 R N 0.129 120.596 120.500 -0.056 0.000 2.133 88 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 88 R C 2.386 178.624 176.300 -0.104 0.000 1.151 88 R CA 1.651 57.663 56.100 -0.148 0.000 0.971 88 R CB -0.955 29.364 30.300 0.031 0.000 0.866 88 R HN 0.610 nan 8.270 nan 0.000 0.447 89 G N 0.917 109.710 108.800 -0.011 0.000 2.414 89 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 89 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 89 G C 1.496 176.393 174.900 -0.005 0.000 1.188 89 G CA 0.755 45.882 45.100 0.044 0.000 0.783 89 G HN 0.244 nan 8.290 nan 0.000 0.537 90 L N 0.127 121.309 121.223 -0.069 0.000 2.021 90 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 90 L C 3.153 179.935 176.870 -0.146 0.000 1.074 90 L CA 1.293 56.083 54.840 -0.084 0.000 0.760 90 L CB -0.543 41.474 42.059 -0.071 0.000 0.889 90 L HN 0.055 nan 8.230 nan 0.000 0.433 91 R N -0.592 119.714 120.500 -0.324 0.000 2.117 91 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 91 R C 2.196 178.360 176.300 -0.226 0.000 1.143 91 R CA 1.332 57.225 56.100 -0.346 0.000 0.968 91 R CB -1.222 28.763 30.300 -0.525 0.000 0.863 91 R HN 0.529 nan 8.270 nan 0.000 0.444 92 H N 0.575 119.567 119.070 -0.131 0.000 2.326 92 H HA 0.047 4.603 4.556 -0.000 0.000 0.301 92 H C 2.206 177.497 175.328 -0.062 0.000 1.081 92 H CA 1.341 57.341 56.048 -0.080 0.000 1.334 92 H CB 0.120 29.844 29.762 -0.063 0.000 1.385 92 H HN 0.177 nan 8.280 nan 0.000 0.504 93 R N 0.360 120.899 120.500 0.066 0.000 2.080 93 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 93 R C 2.378 178.681 176.300 0.004 0.000 1.137 93 R CA 0.915 57.030 56.100 0.025 0.000 0.943 93 R CB -0.063 30.242 30.300 0.009 0.000 0.846 93 R HN 0.143 nan 8.270 nan 0.000 0.431 94 R N -0.370 120.117 120.500 -0.022 0.000 2.152 94 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 94 R C 1.532 177.817 176.300 -0.025 0.000 1.117 94 R CA 1.230 57.313 56.100 -0.027 0.000 0.981 94 R CB -0.567 29.705 30.300 -0.046 0.000 0.870 94 R HN 0.644 nan 8.270 nan 0.000 0.451 95 G N 0.163 108.947 108.800 -0.027 0.000 2.176 95 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 95 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 95 G C 0.118 174.992 174.900 -0.043 0.000 0.979 95 G CA 0.218 45.306 45.100 -0.020 0.000 0.641 95 G HN 0.222 nan 8.290 nan 0.000 0.530 96 L N 1.642 122.823 121.223 -0.070 0.000 2.399 96 L HA 0.509 4.849 4.340 -0.000 0.000 0.265 96 L C -1.462 175.339 176.870 -0.115 0.000 1.089 96 L CA -2.480 52.316 54.840 -0.073 0.000 0.802 96 L CB 0.693 42.715 42.059 -0.062 0.000 1.180 96 L HN -0.103 nan 8.230 nan 0.000 0.454 97 P HA -0.028 nan 4.420 nan 0.000 0.266 97 P C 0.421 177.629 177.300 -0.153 0.000 1.195 97 P CA -0.051 62.985 63.100 -0.107 0.000 0.768 97 P CB 1.068 32.734 31.700 -0.057 0.000 0.838 98 V N 3.912 123.702 119.914 -0.207 0.000 2.685 98 V HA -0.019 4.101 4.120 -0.000 0.000 0.244 98 V C 1.852 177.888 176.094 -0.097 0.000 1.054 98 V CA 1.209 63.364 62.300 -0.242 0.000 1.076 98 V CB -0.877 30.719 31.823 -0.379 0.000 0.725 98 V HN 0.494 nan 8.190 nan 0.000 0.467 99 R N 1.690 122.154 120.500 -0.060 0.000 3.441 99 R HA 0.225 4.565 4.340 -0.000 0.000 0.225 99 R C 1.104 177.414 176.300 0.017 0.000 1.756 99 R CA 0.553 56.648 56.100 -0.009 0.000 1.504 99 R CB -0.892 29.400 30.300 -0.013 0.000 1.183 99 R HN 0.495 nan 8.270 nan 0.000 0.567 100 G N 2.060 110.886 108.800 0.044 0.000 2.290 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.270 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.270 100 G C -0.309 174.610 174.900 0.032 0.000 0.891 100 G CA 0.304 45.443 45.100 0.066 0.000 1.321 100 G HN 0.399 nan 8.290 nan 0.000 0.425 101 Q N -0.515 119.297 119.800 0.019 0.000 2.823 101 Q HA 0.728 5.068 4.340 -0.000 0.000 0.230 101 Q C 0.814 176.821 176.000 0.012 0.000 1.026 101 Q CA -0.872 54.937 55.803 0.009 0.000 0.940 101 Q CB 0.702 29.440 28.738 -0.001 0.000 1.382 101 Q HN 0.715 nan 8.270 nan 0.000 0.502 102 R N -0.476 120.028 120.500 0.006 0.000 2.357 102 R HA 0.465 4.805 4.340 -0.000 0.000 0.296 102 R C -0.137 176.165 176.300 0.004 0.000 1.052 102 R CA -0.072 56.032 56.100 0.006 0.000 0.988 102 R CB 0.359 30.661 30.300 0.003 0.000 1.025 102 R HN 0.709 nan 8.270 nan 0.000 0.469 103 T N -1.241 113.317 114.554 0.007 0.000 3.228 103 T HA 0.174 4.524 4.350 -0.000 0.000 0.278 103 T C 1.093 175.796 174.700 0.004 0.000 1.014 103 T CA -0.600 61.502 62.100 0.004 0.000 0.904 103 T CB 0.085 68.956 68.868 0.006 0.000 1.110 103 T HN 0.739 nan 8.240 nan 0.000 0.541 104 R N 1.247 121.749 120.500 0.003 0.000 2.206 104 R HA 0.170 4.510 4.340 -0.000 0.000 0.198 104 R C 1.071 177.372 176.300 0.001 0.000 0.986 104 R CA 1.318 57.419 56.100 0.003 0.000 1.029 104 R CB 0.298 30.600 30.300 0.003 0.000 0.966 104 R HN 0.561 nan 8.270 nan 0.000 0.487 105 T N -2.722 111.832 114.554 0.000 0.000 2.570 105 T HA 0.183 4.533 4.350 -0.000 0.000 0.239 105 T C -0.638 174.061 174.700 -0.002 0.000 0.829 105 T CA -0.793 61.306 62.100 -0.001 0.000 1.264 105 T CB -0.176 68.691 68.868 -0.001 0.000 1.546 105 T HN 0.054 nan 8.240 nan 0.000 0.465 106 N N 1.958 120.656 118.700 -0.003 0.000 1.754 106 N HA 0.072 4.812 4.740 -0.000 0.000 0.295 106 N C 0.254 175.761 175.510 -0.005 0.000 1.315 106 N CA 0.873 53.921 53.050 -0.004 0.000 0.950 106 N CB -0.341 38.144 38.487 -0.004 0.000 1.311 106 N HN 0.899 nan 8.380 nan 0.000 0.479 107 A N 1.735 124.551 122.820 -0.006 0.000 2.554 107 A HA 0.163 4.483 4.320 -0.000 0.000 0.266 107 A C 1.498 179.076 177.584 -0.010 0.000 0.938 107 A CA -0.402 51.629 52.037 -0.009 0.000 1.045 107 A CB 0.462 19.456 19.000 -0.010 0.000 1.198 107 A HN 0.209 nan 8.150 nan 0.000 0.528 108 R N 0.127 120.623 120.500 -0.007 0.000 2.132 108 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 108 R C 2.159 178.455 176.300 -0.007 0.000 1.125 108 R CA 2.174 58.270 56.100 -0.007 0.000 0.914 108 R CB -1.565 28.732 30.300 -0.005 0.000 0.845 108 R HN 0.466 nan 8.270 nan 0.000 0.431 109 T N 0.078 114.628 114.554 -0.007 0.000 2.736 109 T HA -0.272 4.078 4.350 -0.000 0.000 0.265 109 T C 1.928 176.624 174.700 -0.007 0.000 1.031 109 T CA 2.322 64.418 62.100 -0.007 0.000 1.155 109 T CB -0.094 68.770 68.868 -0.007 0.000 0.849 109 T HN 0.212 nan 8.240 nan 0.000 0.471 110 R N -0.388 120.105 120.500 -0.011 0.000 2.223 110 R HA 0.263 4.603 4.340 -0.000 0.000 0.198 110 R C 2.445 178.738 176.300 -0.012 0.000 0.984 110 R CA 0.764 56.855 56.100 -0.014 0.000 1.018 110 R CB 0.140 30.423 30.300 -0.028 0.000 0.945 110 R HN 0.286 nan 8.270 nan 0.000 0.479 111 K N -0.929 119.464 120.400 -0.011 0.000 2.166 111 K HA 0.219 4.539 4.320 -0.000 0.000 0.201 111 K C 0.589 177.185 176.600 -0.006 0.000 1.052 111 K CA 0.844 57.126 56.287 -0.009 0.000 0.969 111 K CB 0.474 32.969 32.500 -0.009 0.000 0.761 111 K HN 0.316 nan 8.250 nan 0.000 0.459 112 G N 0.948 109.745 108.800 -0.005 0.000 2.378 112 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.198 112 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.198 112 G C -2.860 172.038 174.900 -0.003 0.000 1.223 112 G CA -1.076 44.022 45.100 -0.003 0.000 1.088 112 G HN -0.021 nan 8.290 nan 0.000 0.530 113 P HA 0.488 nan 4.420 nan 0.000 0.277 113 P C -0.235 177.063 177.300 -0.002 0.000 1.240 113 P CA -0.380 62.718 63.100 -0.002 0.000 0.798 113 P CB 0.417 32.116 31.700 -0.002 0.000 0.979 114 R N 1.824 122.322 120.500 -0.002 0.000 2.404 114 R HA 0.063 4.403 4.340 -0.000 0.000 0.315 114 R C 0.263 176.562 176.300 -0.002 0.000 1.032 114 R CA 0.177 56.276 56.100 -0.002 0.000 0.992 114 R CB 0.062 30.361 30.300 -0.002 0.000 0.959 114 R HN 0.383 nan 8.270 nan 0.000 0.428 115 K N 2.284 122.683 120.400 -0.002 0.000 3.006 115 K HA 0.066 4.386 4.320 -0.000 0.000 0.262 115 K C -0.217 176.383 176.600 -0.001 0.000 1.289 115 K CA -0.123 56.163 56.287 -0.001 0.000 1.245 115 K CB 0.235 32.735 32.500 -0.001 0.000 1.614 115 K HN 0.442 nan 8.250 nan 0.000 0.322 116 T N 1.288 115.841 114.554 -0.001 0.000 2.777 116 T HA -0.063 4.287 4.350 -0.000 0.000 0.273 116 T C 0.442 175.142 174.700 -0.000 0.000 1.016 116 T CA 0.202 62.301 62.100 -0.001 0.000 1.156 116 T CB 0.226 69.094 68.868 -0.001 0.000 1.019 116 T HN 0.045 nan 8.240 nan 0.000 0.503 117 V N 2.018 121.931 119.914 -0.000 0.000 3.096 117 V HA 0.759 4.879 4.120 -0.000 0.000 0.319 117 V C 0.515 176.609 176.094 -0.000 0.000 1.103 117 V CA -1.417 60.883 62.300 -0.000 0.000 1.016 117 V CB 1.827 33.650 31.823 0.000 0.000 1.090 117 V HN 1.052 nan 8.190 nan 0.000 0.449 118 A N 0.582 123.402 122.820 0.000 0.000 2.440 118 A HA 0.772 5.092 4.320 -0.000 0.000 0.251 118 A C 0.450 178.034 177.584 0.000 0.000 1.089 118 A CA 0.640 52.677 52.037 0.000 0.000 0.779 118 A CB 0.110 19.110 19.000 0.000 0.000 1.022 118 A HN 1.364 nan 8.150 nan 0.000 0.492 119 G N 0.625 109.425 108.800 0.000 0.000 2.782 119 G HA2 0.516 4.476 3.960 -0.000 0.000 0.304 119 G HA3 0.516 4.476 3.960 -0.000 0.000 0.304 119 G C -0.958 173.943 174.900 0.000 0.000 1.315 119 G CA -0.625 44.475 45.100 0.000 0.000 0.791 119 G HN 0.823 nan 8.290 nan 0.000 0.519 120 K N -0.012 120.388 120.400 0.000 0.000 2.143 120 K HA 0.529 4.849 4.320 -0.000 0.000 0.272 120 K C 0.112 176.712 176.600 0.000 0.000 1.001 120 K CA -0.442 55.845 56.287 0.000 0.000 0.915 120 K CB 1.327 33.827 32.500 0.000 0.000 1.047 120 K HN 0.324 nan 8.250 nan 0.000 0.458 121 K N 1.901 122.301 120.400 -0.000 0.000 2.323 121 K HA 0.117 4.437 4.320 -0.000 0.000 0.232 121 K C -0.411 176.189 176.600 -0.000 0.000 1.068 121 K CA -0.023 56.264 56.287 -0.000 0.000 0.892 121 K CB -0.465 32.035 32.500 -0.000 0.000 1.207 121 K HN 0.359 nan 8.250 nan 0.000 0.456 122 K N 1.123 121.523 120.400 -0.000 0.000 2.580 122 K HA 0.122 4.442 4.320 -0.000 0.000 0.278 122 K C -0.482 176.118 176.600 -0.000 0.000 0.960 122 K CA 1.219 57.506 56.287 -0.000 0.000 0.988 122 K CB 0.009 32.509 32.500 -0.000 0.000 0.887 122 K HN 0.511 nan 8.250 nan 0.000 0.509 123 A N 3.114 125.934 122.820 -0.000 0.000 3.630 123 A HA -0.031 4.289 4.320 -0.000 0.000 0.242 123 A C -1.816 175.768 177.584 -0.000 0.000 1.288 123 A CA -0.116 51.921 52.037 -0.000 0.000 0.791 123 A CB -2.490 16.510 19.000 -0.000 0.000 0.997 123 A HN 0.754 nan 8.150 nan 0.000 0.505 124 P HA -0.212 nan 4.420 nan 0.000 0.035 124 P C 1.250 178.549 177.300 -0.000 0.000 0.507 124 P CA 1.526 64.625 63.100 -0.000 0.000 1.047 124 P CB -0.611 31.089 31.700 -0.000 0.000 1.842 125 R N 2.030 122.530 120.500 -0.000 0.000 2.154 125 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 125 R C 0.901 177.200 176.300 -0.000 0.000 1.155 125 R CA 0.969 57.069 56.100 -0.000 0.000 0.979 125 R CB -0.656 29.644 30.300 -0.000 0.000 0.869 125 R HN 0.329 nan 8.270 nan 0.000 0.452 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543