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 2uuc_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 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 R N 0.849 121.359 120.500 0.016 0.000 2.549 3 R HA 0.068 4.408 4.340 -0.000 0.000 0.336 3 R C 0.324 176.644 176.300 0.033 0.000 0.891 3 R CA 0.085 56.201 56.100 0.025 0.000 1.102 3 R CB -0.346 29.969 30.300 0.024 0.000 0.899 3 R HN 0.615 nan 8.270 nan 0.000 0.407 4 I N 0.582 121.179 120.570 0.044 0.000 3.790 4 I HA 0.152 4.322 4.170 -0.000 0.000 0.305 4 I C 0.830 176.988 176.117 0.068 0.000 1.253 4 I CA 0.500 61.833 61.300 0.054 0.000 1.355 4 I CB -0.061 37.974 38.000 0.060 0.000 1.137 4 I HN 0.510 nan 8.210 nan 0.000 0.435 5 A N -0.466 122.397 122.820 0.071 0.000 2.564 5 A HA 0.668 4.988 4.320 -0.000 0.000 0.288 5 A C 0.266 177.892 177.584 0.070 0.000 1.164 5 A CA -0.056 52.031 52.037 0.083 0.000 0.712 5 A CB 0.118 19.182 19.000 0.107 0.000 1.303 5 A HN 0.173 nan 8.150 nan 0.000 0.418 6 G N 0.357 109.200 108.800 0.072 0.000 2.641 6 G HA2 0.353 4.313 3.960 -0.000 0.000 0.293 6 G HA3 0.353 4.313 3.960 -0.000 0.000 0.293 6 G C 0.855 175.784 174.900 0.048 0.000 0.541 6 G CA 1.365 46.499 45.100 0.057 0.000 1.196 6 G HN 2.367 nan 8.290 nan 0.000 0.237 7 V N -1.495 118.442 119.914 0.038 0.000 3.301 7 V HA -0.230 3.890 4.120 -0.000 0.000 0.170 7 V C 0.390 176.505 176.094 0.036 0.000 0.500 7 V CA 1.603 63.921 62.300 0.031 0.000 1.096 7 V CB -1.902 29.934 31.823 0.022 0.000 1.244 7 V HN 0.698 nan 8.190 nan 0.000 1.071 8 E N 1.356 121.585 120.200 0.048 0.000 2.259 8 E HA 0.663 5.013 4.350 -0.000 0.000 0.281 8 E C 0.021 176.647 176.600 0.042 0.000 1.027 8 E CA -0.351 56.084 56.400 0.058 0.000 0.838 8 E CB 1.611 31.360 29.700 0.082 0.000 1.066 8 E HN 0.831 nan 8.360 nan 0.000 0.401 9 I N 1.189 121.778 120.570 0.031 0.000 2.782 9 I HA 0.292 4.462 4.170 -0.000 0.000 0.279 9 I C -2.361 173.737 176.117 -0.031 0.000 1.247 9 I CA -2.182 59.121 61.300 0.004 0.000 1.062 9 I CB 0.636 38.636 38.000 -0.002 0.000 1.421 9 I HN 0.068 nan 8.210 nan 0.000 0.558 10 P HA 0.645 nan 4.420 nan 0.000 0.276 10 P C -0.603 176.621 177.300 -0.127 0.000 1.244 10 P CA -0.463 62.551 63.100 -0.143 0.000 0.801 10 P CB 1.926 33.570 31.700 -0.094 0.000 1.006 11 R N 0.709 121.103 120.500 -0.177 0.000 2.828 11 R HA 0.200 4.540 4.340 -0.000 0.000 0.280 11 R C -0.305 175.930 176.300 -0.107 0.000 1.020 11 R CA -0.468 55.566 56.100 -0.110 0.000 0.855 11 R CB 0.021 30.276 30.300 -0.075 0.000 1.278 11 R HN 0.495 nan 8.270 nan 0.000 0.495 12 N N 0.674 119.334 118.700 -0.066 0.000 2.753 12 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 12 N C -1.439 174.040 175.510 -0.052 0.000 1.097 12 N CA 1.899 54.918 53.050 -0.051 0.000 0.786 12 N CB -0.270 38.187 38.487 -0.050 0.000 1.137 12 N HN 0.568 nan 8.380 nan 0.000 0.566 13 K N 0.003 120.367 120.400 -0.060 0.000 2.482 13 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 13 K C -0.337 176.250 176.600 -0.022 0.000 0.969 13 K CA -0.705 55.556 56.287 -0.044 0.000 0.842 13 K CB 1.589 34.043 32.500 -0.076 0.000 1.359 13 K HN 0.048 nan 8.250 nan 0.000 0.441 14 R N 1.010 121.510 120.500 -0.001 0.000 2.537 14 R HA -0.063 4.277 4.340 -0.000 0.000 0.281 14 R C 1.222 177.530 176.300 0.013 0.000 0.988 14 R CA -0.162 55.943 56.100 0.009 0.000 1.077 14 R CB 0.072 30.383 30.300 0.017 0.000 0.932 14 R HN 0.371 nan 8.270 nan 0.000 0.409 15 V N 2.642 122.564 119.914 0.013 0.000 2.380 15 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 15 V C 1.652 177.765 176.094 0.032 0.000 1.063 15 V CA 2.287 64.599 62.300 0.018 0.000 1.055 15 V CB -0.806 31.029 31.823 0.019 0.000 0.657 15 V HN 0.840 nan 8.190 nan 0.000 0.455 16 D N 0.845 121.264 120.400 0.032 0.000 2.077 16 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 16 D C 2.011 178.345 176.300 0.056 0.000 0.989 16 D CA 1.516 55.537 54.000 0.034 0.000 0.831 16 D CB -1.173 39.642 40.800 0.024 0.000 0.979 16 D HN 0.245 nan 8.370 nan 0.000 0.449 17 V N 1.397 121.350 119.914 0.065 0.000 2.220 17 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 17 V C 2.759 178.976 176.094 0.206 0.000 1.056 17 V CA 2.624 64.995 62.300 0.118 0.000 1.016 17 V CB -1.243 30.644 31.823 0.107 0.000 0.639 17 V HN 0.450 nan 8.190 nan 0.000 0.446 18 A N -0.538 122.350 122.820 0.113 0.000 1.869 18 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 18 A C 2.222 179.909 177.584 0.171 0.000 1.203 18 A CA 2.503 54.571 52.037 0.052 0.000 0.638 18 A CB -0.876 18.102 19.000 -0.037 0.000 0.831 18 A HN 0.518 nan 8.150 nan 0.000 0.450 19 L N -0.778 120.512 121.223 0.111 0.000 2.151 19 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 19 L C 2.790 179.738 176.870 0.129 0.000 1.084 19 L CA 1.891 56.792 54.840 0.102 0.000 0.764 19 L CB -0.881 41.215 42.059 0.062 0.000 0.891 19 L HN 0.464 nan 8.230 nan 0.000 0.435 20 T N -1.223 113.424 114.554 0.155 0.000 2.635 20 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 20 T C 1.386 176.125 174.700 0.065 0.000 1.040 20 T CA 1.571 63.714 62.100 0.072 0.000 1.156 20 T CB -0.422 68.456 68.868 0.017 0.000 0.863 20 T HN 0.277 nan 8.240 nan 0.000 0.430 21 Y N 1.092 121.397 120.300 0.009 0.000 2.723 21 Y HA 0.054 4.604 4.550 -0.000 0.000 0.286 21 Y C 0.993 176.919 175.900 0.043 0.000 1.159 21 Y CA -0.238 57.876 58.100 0.024 0.000 1.442 21 Y CB -1.281 37.191 38.460 0.020 0.000 0.959 21 Y HN 0.307 nan 8.280 nan 0.000 0.581 22 I N -1.405 119.256 120.570 0.153 0.000 2.577 22 I HA -0.025 4.145 4.170 -0.000 0.000 0.300 22 I C 1.267 177.462 176.117 0.130 0.000 0.990 22 I CA -0.836 60.544 61.300 0.134 0.000 1.283 22 I CB 0.711 38.777 38.000 0.110 0.000 1.411 22 I HN -0.058 nan 8.210 nan 0.000 0.515 23 Y N 4.324 124.628 120.300 0.007 0.000 2.194 23 Y HA -0.154 4.396 4.550 -0.000 0.000 0.239 23 Y C 2.164 178.038 175.900 -0.044 0.000 1.040 23 Y CA 1.654 59.743 58.100 -0.018 0.000 1.036 23 Y CB -0.951 37.505 38.460 -0.006 0.000 0.992 23 Y HN 0.615 nan 8.280 nan 0.000 0.486 24 G N 0.802 109.462 108.800 -0.233 0.000 2.975 24 G HA2 0.014 3.974 3.960 -0.000 0.000 0.201 24 G HA3 0.014 3.974 3.960 -0.000 0.000 0.201 24 G C -0.063 174.655 174.900 -0.303 0.000 1.191 24 G CA 0.326 45.216 45.100 -0.349 0.000 0.913 24 G HN 0.267 nan 8.290 nan 0.000 0.505 25 I N 0.331 120.762 120.570 -0.231 0.000 2.447 25 I HA 0.479 4.649 4.170 -0.000 0.000 0.287 25 I C 0.662 176.654 176.117 -0.209 0.000 1.023 25 I CA -0.802 60.349 61.300 -0.249 0.000 1.083 25 I CB 2.022 39.948 38.000 -0.124 0.000 1.245 25 I HN 0.042 nan 8.210 nan 0.000 0.434 26 G N 3.667 112.315 108.800 -0.253 0.000 2.667 26 G HA2 0.291 4.251 3.960 -0.000 0.000 0.310 26 G HA3 0.291 4.251 3.960 -0.000 0.000 0.310 26 G C 0.454 175.266 174.900 -0.148 0.000 1.259 26 G CA -0.514 44.475 45.100 -0.184 0.000 1.019 26 G HN 0.647 nan 8.290 nan 0.000 0.496 27 K N -0.807 119.530 120.400 -0.105 0.000 2.160 27 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 27 K C 2.452 179.007 176.600 -0.075 0.000 1.047 27 K CA 1.849 58.094 56.287 -0.070 0.000 0.930 27 K CB -0.276 32.192 32.500 -0.054 0.000 0.720 27 K HN 0.438 nan 8.250 nan 0.000 0.450 28 A N 1.305 124.063 122.820 -0.103 0.000 1.832 28 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 28 A C 2.056 179.573 177.584 -0.113 0.000 1.200 28 A CA 1.412 53.392 52.037 -0.095 0.000 0.610 28 A CB -0.556 18.378 19.000 -0.110 0.000 0.842 28 A HN 0.305 nan 8.150 nan 0.000 0.444 29 R N -0.451 119.905 120.500 -0.240 0.000 2.139 29 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 29 R C 2.364 178.596 176.300 -0.114 0.000 1.145 29 R CA 1.108 56.991 56.100 -0.363 0.000 0.976 29 R CB -0.464 29.239 30.300 -0.995 0.000 0.866 29 R HN 0.565 nan 8.270 nan 0.000 0.449 30 A N 1.534 124.295 122.820 -0.097 0.000 1.825 30 A HA -0.215 4.105 4.320 -0.000 0.000 0.214 30 A C 1.992 179.578 177.584 0.004 0.000 1.206 30 A CA 1.517 53.542 52.037 -0.021 0.000 0.609 30 A CB -0.571 18.417 19.000 -0.019 0.000 0.851 30 A HN 0.250 nan 8.150 nan 0.000 0.445 31 K N -0.134 120.265 120.400 -0.002 0.000 2.242 31 K HA -0.277 4.043 4.320 -0.000 0.000 0.206 31 K C 1.944 178.565 176.600 0.034 0.000 1.045 31 K CA 2.073 58.368 56.287 0.014 0.000 0.930 31 K CB -0.138 32.366 32.500 0.007 0.000 0.726 31 K HN 0.697 nan 8.250 nan 0.000 0.462 32 E N -0.452 119.776 120.200 0.047 0.000 2.033 32 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 32 E C 1.887 178.521 176.600 0.057 0.000 0.979 32 E CA 0.777 57.231 56.400 0.089 0.000 0.802 32 E CB -0.152 29.643 29.700 0.158 0.000 0.763 32 E HN 0.416 nan 8.360 nan 0.000 0.449 33 A N 1.444 124.224 122.820 -0.067 0.000 1.940 33 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 33 A C 2.209 179.781 177.584 -0.020 0.000 1.176 33 A CA 1.031 52.861 52.037 -0.345 0.000 0.631 33 A CB -0.665 18.083 19.000 -0.421 0.000 0.814 33 A HN 0.328 nan 8.150 nan 0.000 0.446 34 L N -1.178 120.055 121.223 0.017 0.000 2.275 34 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 34 L C 2.514 179.423 176.870 0.066 0.000 1.119 34 L CA 1.506 56.373 54.840 0.044 0.000 0.790 34 L CB -0.400 41.679 42.059 0.033 0.000 0.919 34 L HN 0.582 nan 8.230 nan 0.000 0.443 35 E N 0.672 120.919 120.200 0.078 0.000 2.014 35 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 35 E C 1.432 178.104 176.600 0.120 0.000 0.980 35 E CA 0.582 57.034 56.400 0.087 0.000 0.807 35 E CB 0.229 29.980 29.700 0.085 0.000 0.770 35 E HN 0.225 nan 8.360 nan 0.000 0.451 36 K N -0.015 120.506 120.400 0.203 0.000 2.699 36 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 36 K C 0.222 176.943 176.600 0.203 0.000 1.008 36 K CA 0.508 56.930 56.287 0.225 0.000 1.100 36 K CB 0.236 32.964 32.500 0.379 0.000 0.878 36 K HN 0.080 nan 8.250 nan 0.000 0.496 37 T N -0.953 113.701 114.554 0.168 0.000 3.131 37 T HA 0.081 4.431 4.350 -0.000 0.000 0.283 37 T C 0.239 174.984 174.700 0.075 0.000 0.906 37 T CA 0.164 62.341 62.100 0.128 0.000 0.882 37 T CB 1.034 70.007 68.868 0.176 0.000 1.208 37 T HN 0.397 nan 8.240 nan 0.000 0.561 38 G N 2.633 111.474 108.800 0.068 0.000 2.296 38 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.263 38 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.263 38 G C -0.341 174.583 174.900 0.040 0.000 0.887 38 G CA 0.124 45.252 45.100 0.046 0.000 1.318 38 G HN 0.604 nan 8.290 nan 0.000 0.403 39 I N 0.650 121.244 120.570 0.040 0.000 2.571 39 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 39 I C 0.356 176.490 176.117 0.028 0.000 1.115 39 I CA -0.943 60.376 61.300 0.033 0.000 1.045 39 I CB 2.078 40.100 38.000 0.036 0.000 1.238 39 I HN 0.447 nan 8.210 nan 0.000 0.424 40 N N 7.236 125.949 118.700 0.022 0.000 2.434 40 N HA 0.057 4.797 4.740 -0.000 0.000 0.268 40 N C -1.803 173.719 175.510 0.019 0.000 1.256 40 N CA -1.015 52.046 53.050 0.019 0.000 0.914 40 N CB 1.161 39.657 38.487 0.015 0.000 1.088 40 N HN 0.302 nan 8.380 nan 0.000 0.478 41 P HA -0.106 nan 4.420 nan 0.000 0.218 41 P C 0.590 177.901 177.300 0.017 0.000 1.149 41 P CA 0.862 63.974 63.100 0.020 0.000 0.817 41 P CB 0.193 31.905 31.700 0.020 0.000 0.785 42 A N -0.579 122.250 122.820 0.014 0.000 2.066 42 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 42 A C 1.214 178.804 177.584 0.010 0.000 1.157 42 A CA 1.146 53.190 52.037 0.012 0.000 0.670 42 A CB -1.787 17.219 19.000 0.010 0.000 0.804 42 A HN 0.317 nan 8.150 nan 0.000 0.453 43 T N -1.021 113.539 114.554 0.010 0.000 2.940 43 T HA 0.359 4.709 4.350 -0.000 0.000 0.309 43 T C 0.120 174.822 174.700 0.004 0.000 1.056 43 T CA -0.477 61.627 62.100 0.007 0.000 1.137 43 T CB 0.422 69.295 68.868 0.008 0.000 0.976 43 T HN 0.249 nan 8.240 nan 0.000 0.547 44 R N 2.314 122.814 120.500 -0.000 0.000 2.491 44 R HA 0.326 4.666 4.340 -0.000 0.000 0.283 44 R C 1.534 177.830 176.300 -0.008 0.000 1.072 44 R CA -0.341 55.755 56.100 -0.006 0.000 1.048 44 R CB 0.139 30.434 30.300 -0.009 0.000 0.983 44 R HN 0.599 nan 8.270 nan 0.000 0.450 45 V N 4.276 124.182 119.914 -0.014 0.000 2.278 45 V HA -0.382 3.738 4.120 -0.000 0.000 0.251 45 V C 2.080 178.167 176.094 -0.012 0.000 1.062 45 V CA 2.447 64.739 62.300 -0.013 0.000 1.038 45 V CB -0.677 31.130 31.823 -0.027 0.000 0.646 45 V HN 0.843 nan 8.190 nan 0.000 0.447 46 K N 0.193 120.583 120.400 -0.016 0.000 2.211 46 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 46 K C 1.065 177.661 176.600 -0.007 0.000 1.047 46 K CA 1.976 58.255 56.287 -0.013 0.000 0.935 46 K CB -0.342 32.148 32.500 -0.016 0.000 0.728 46 K HN 0.412 nan 8.250 nan 0.000 0.452 47 D N 1.059 121.455 120.400 -0.005 0.000 2.325 47 D HA 0.139 4.779 4.640 -0.000 0.000 0.225 47 D C 0.583 176.884 176.300 0.001 0.000 1.096 47 D CA 0.074 54.073 54.000 -0.002 0.000 0.844 47 D CB 0.135 40.934 40.800 -0.001 0.000 0.925 47 D HN 0.205 nan 8.370 nan 0.000 0.513 48 L N 0.141 121.365 121.223 0.002 0.000 2.470 48 L HA 0.173 4.513 4.340 -0.000 0.000 0.243 48 L C 0.806 177.680 176.870 0.006 0.000 1.227 48 L CA 0.257 55.101 54.840 0.006 0.000 0.824 48 L CB 0.550 42.613 42.059 0.007 0.000 1.175 48 L HN -0.196 nan 8.230 nan 0.000 0.503 49 T N -0.799 113.760 114.554 0.008 0.000 2.856 49 T HA 0.099 4.449 4.350 -0.000 0.000 0.283 49 T C 0.597 175.303 174.700 0.009 0.000 1.008 49 T CA -0.451 61.654 62.100 0.008 0.000 0.997 49 T CB 1.904 70.777 68.868 0.008 0.000 0.992 49 T HN 0.584 nan 8.240 nan 0.000 0.454 50 E N 2.904 123.108 120.200 0.007 0.000 2.114 50 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 50 E C 2.086 178.692 176.600 0.010 0.000 1.008 50 E CA 2.136 58.541 56.400 0.008 0.000 0.810 50 E CB -0.360 29.344 29.700 0.006 0.000 0.739 50 E HN 0.721 nan 8.360 nan 0.000 0.456 51 A N 0.598 123.423 122.820 0.009 0.000 1.851 51 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 51 A C 2.127 179.720 177.584 0.014 0.000 1.195 51 A CA 2.048 54.091 52.037 0.010 0.000 0.622 51 A CB -0.778 18.227 19.000 0.008 0.000 0.831 51 A HN 0.435 nan 8.150 nan 0.000 0.444 52 E N -0.485 119.725 120.200 0.016 0.000 2.017 52 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 52 E C 2.010 178.626 176.600 0.026 0.000 0.997 52 E CA 1.244 57.658 56.400 0.023 0.000 0.804 52 E CB -0.474 29.239 29.700 0.021 0.000 0.757 52 E HN 0.309 nan 8.360 nan 0.000 0.448 53 V N 1.405 121.332 119.914 0.022 0.000 2.277 53 V HA -0.309 3.811 4.120 -0.000 0.000 0.253 53 V C 2.383 178.493 176.094 0.027 0.000 1.067 53 V CA 1.810 64.124 62.300 0.023 0.000 1.047 53 V CB -0.554 31.279 31.823 0.017 0.000 0.649 53 V HN 0.145 nan 8.190 nan 0.000 0.447 54 V N -0.479 119.449 119.914 0.022 0.000 2.307 54 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 54 V C 2.524 178.634 176.094 0.027 0.000 1.045 54 V CA 2.293 64.606 62.300 0.021 0.000 1.024 54 V CB -0.806 31.025 31.823 0.014 0.000 0.651 54 V HN 0.478 nan 8.190 nan 0.000 0.449 55 R N -0.274 120.243 120.500 0.027 0.000 2.105 55 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 55 R C 2.357 178.695 176.300 0.062 0.000 1.135 55 R CA 1.620 57.739 56.100 0.033 0.000 0.967 55 R CB -0.284 30.033 30.300 0.029 0.000 0.861 55 R HN 0.485 nan 8.270 nan 0.000 0.442 56 L N 0.439 121.699 121.223 0.063 0.000 2.005 56 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 56 L C 2.793 179.712 176.870 0.081 0.000 1.072 56 L CA 1.500 56.387 54.840 0.077 0.000 0.744 56 L CB -0.370 41.722 42.059 0.055 0.000 0.895 56 L HN 0.245 nan 8.230 nan 0.000 0.433 57 R N -0.214 120.323 120.500 0.061 0.000 2.094 57 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 57 R C 2.127 178.465 176.300 0.062 0.000 1.137 57 R CA 1.918 58.053 56.100 0.058 0.000 0.943 57 R CB -0.165 30.160 30.300 0.043 0.000 0.850 57 R HN 0.379 nan 8.270 nan 0.000 0.433 58 E N 0.133 120.363 120.200 0.050 0.000 2.082 58 E HA -0.302 4.048 4.350 -0.000 0.000 0.215 58 E C 1.790 178.418 176.600 0.048 0.000 1.048 58 E CA 1.689 58.106 56.400 0.029 0.000 0.869 58 E CB -1.100 28.604 29.700 0.005 0.000 0.773 58 E HN 0.404 nan 8.360 nan 0.000 0.466 59 Y N 1.971 122.211 120.300 -0.100 0.000 1.979 59 Y HA -0.291 4.259 4.550 -0.000 0.000 0.262 59 Y C 2.621 178.361 175.900 -0.267 0.000 1.142 59 Y CA 1.299 59.285 58.100 -0.190 0.000 1.096 59 Y CB -0.989 37.368 38.460 -0.171 0.000 0.958 59 Y HN -0.147 nan 8.280 nan 0.000 0.484 60 V N 1.098 121.049 119.914 0.062 0.000 2.222 60 V HA -0.401 3.719 4.120 -0.000 0.000 0.252 60 V C 2.460 178.600 176.094 0.077 0.000 1.060 60 V CA 2.551 64.864 62.300 0.021 0.000 1.027 60 V CB -0.881 31.018 31.823 0.126 0.000 0.644 60 V HN 0.468 nan 8.190 nan 0.000 0.448 61 E N -0.111 120.136 120.200 0.077 0.000 2.114 61 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 61 E C 1.916 178.542 176.600 0.044 0.000 1.008 61 E CA 1.968 58.410 56.400 0.069 0.000 0.810 61 E CB -0.444 29.286 29.700 0.050 0.000 0.739 61 E HN 0.739 nan 8.360 nan 0.000 0.456 62 N N -0.798 117.904 118.700 0.002 0.000 2.356 62 N HA 0.005 4.745 4.740 -0.000 0.000 0.178 62 N C 1.404 176.864 175.510 -0.082 0.000 1.075 62 N CA 0.333 53.365 53.050 -0.030 0.000 0.889 62 N CB 0.455 38.913 38.487 -0.049 0.000 0.999 62 N HN -0.009 nan 8.380 nan 0.000 0.464 63 T N 0.035 114.483 114.554 -0.177 0.000 2.894 63 T HA 0.026 4.376 4.350 -0.000 0.000 0.258 63 T C 0.105 174.622 174.700 -0.306 0.000 1.043 63 T CA 0.788 62.664 62.100 -0.372 0.000 1.141 63 T CB 0.172 68.634 68.868 -0.676 0.000 0.873 63 T HN 0.218 nan 8.240 nan 0.000 0.449 64 W N 1.382 122.733 121.300 0.085 0.000 2.820 64 W HA 0.577 5.237 4.660 -0.000 0.000 0.350 64 W C -0.152 176.387 176.519 0.034 0.000 1.116 64 W CA -1.524 55.847 57.345 0.043 0.000 1.146 64 W CB 1.009 30.479 29.460 0.016 0.000 1.433 64 W HN -0.177 nan 8.180 nan 0.000 0.561 65 K N 1.854 122.418 120.400 0.274 0.000 2.248 65 K HA 0.538 4.858 4.320 -0.000 0.000 0.281 65 K C -0.485 176.205 176.600 0.151 0.000 1.054 65 K CA 0.045 56.431 56.287 0.165 0.000 0.903 65 K CB 0.427 32.997 32.500 0.116 0.000 1.077 65 K HN 0.454 nan 8.250 nan 0.000 0.474 66 L N 1.326 122.640 121.223 0.151 0.000 2.563 66 L HA 0.385 4.725 4.340 -0.000 0.000 0.255 66 L C -0.156 176.837 176.870 0.206 0.000 1.444 66 L CA -1.332 53.600 54.840 0.154 0.000 1.526 66 L CB 0.101 42.257 42.059 0.161 0.000 1.929 66 L HN 0.575 nan 8.230 nan 0.000 0.563 67 E N 1.383 121.730 120.200 0.246 0.000 3.699 67 E HA -0.244 4.106 4.350 -0.000 0.000 0.321 67 E C 1.013 177.686 176.600 0.123 0.000 0.772 67 E CA 1.319 57.846 56.400 0.211 0.000 1.057 67 E CB -0.226 29.548 29.700 0.124 0.000 0.961 67 E HN 0.815 nan 8.360 nan 0.000 0.526 68 G N 4.281 113.099 108.800 0.030 0.000 3.815 68 G HA2 -0.528 3.432 3.960 -0.000 0.000 0.223 68 G HA3 -0.528 3.432 3.960 -0.000 0.000 0.223 68 G C 1.168 176.096 174.900 0.047 0.000 1.393 68 G CA 1.214 46.311 45.100 -0.004 0.000 1.209 68 G HN 0.654 nan 8.290 nan 0.000 0.635 69 E N 0.456 120.699 120.200 0.071 0.000 2.118 69 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 69 E C 2.541 179.194 176.600 0.089 0.000 0.992 69 E CA 1.332 57.773 56.400 0.068 0.000 0.804 69 E CB -0.210 29.532 29.700 0.071 0.000 0.741 69 E HN 0.625 nan 8.360 nan 0.000 0.458 70 L N 0.460 121.768 121.223 0.142 0.000 1.961 70 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 70 L C 2.727 179.704 176.870 0.178 0.000 1.072 70 L CA 1.647 56.588 54.840 0.168 0.000 0.749 70 L CB -0.341 41.863 42.059 0.241 0.000 0.889 70 L HN 0.187 nan 8.230 nan 0.000 0.432 71 R N -0.204 120.440 120.500 0.239 0.000 2.133 71 R HA -0.284 4.056 4.340 -0.000 0.000 0.245 71 R C 2.231 178.565 176.300 0.057 0.000 1.137 71 R CA 1.804 57.981 56.100 0.128 0.000 0.947 71 R CB -0.951 29.316 30.300 -0.056 0.000 0.865 71 R HN 0.537 nan 8.270 nan 0.000 0.437 72 A N 1.074 123.916 122.820 0.036 0.000 1.903 72 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 72 A C 2.116 179.713 177.584 0.022 0.000 1.191 72 A CA 1.993 54.041 52.037 0.019 0.000 0.638 72 A CB -0.624 18.388 19.000 0.019 0.000 0.823 72 A HN 0.530 nan 8.150 nan 0.000 0.451 73 E N -0.517 119.706 120.200 0.038 0.000 2.017 73 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 73 E C 2.007 178.618 176.600 0.018 0.000 0.997 73 E CA 1.559 57.976 56.400 0.029 0.000 0.804 73 E CB -0.188 29.535 29.700 0.039 0.000 0.757 73 E HN 0.327 nan 8.360 nan 0.000 0.448 74 V N 1.548 121.481 119.914 0.032 0.000 2.282 74 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 74 V C 2.500 178.584 176.094 -0.017 0.000 1.057 74 V CA 2.065 64.374 62.300 0.015 0.000 1.032 74 V CB -1.039 30.812 31.823 0.047 0.000 0.645 74 V HN 0.463 nan 8.190 nan 0.000 0.447 75 A N -0.045 122.769 122.820 -0.010 0.000 1.917 75 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 75 A C 2.453 180.011 177.584 -0.043 0.000 1.182 75 A CA 2.527 54.542 52.037 -0.035 0.000 0.633 75 A CB -0.932 18.054 19.000 -0.023 0.000 0.819 75 A HN 0.634 nan 8.150 nan 0.000 0.448 76 A N 0.321 123.128 122.820 -0.023 0.000 1.865 76 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 76 A C 1.993 179.558 177.584 -0.030 0.000 1.191 76 A CA 1.902 53.926 52.037 -0.020 0.000 0.623 76 A CB -0.781 18.216 19.000 -0.006 0.000 0.826 76 A HN 0.585 nan 8.150 nan 0.000 0.444 77 N N 0.287 118.970 118.700 -0.030 0.000 2.018 77 N HA -0.173 4.567 4.740 -0.000 0.000 0.196 77 N C 1.756 177.225 175.510 -0.068 0.000 1.043 77 N CA 1.909 54.939 53.050 -0.034 0.000 0.856 77 N CB -0.598 37.874 38.487 -0.025 0.000 1.042 77 N HN 0.579 nan 8.380 nan 0.000 0.423 78 I N 1.378 121.871 120.570 -0.128 0.000 2.194 78 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 78 I C 2.562 178.581 176.117 -0.163 0.000 1.093 78 I CA 1.180 62.328 61.300 -0.253 0.000 1.355 78 I CB -0.292 37.465 38.000 -0.404 0.000 1.046 78 I HN 0.218 nan 8.210 nan 0.000 0.413 79 K N 1.263 121.602 120.400 -0.101 0.000 2.026 79 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 79 K C 2.405 178.983 176.600 -0.037 0.000 1.048 79 K CA 1.378 57.629 56.287 -0.060 0.000 0.929 79 K CB -0.162 32.315 32.500 -0.040 0.000 0.713 79 K HN 0.141 nan 8.250 nan 0.000 0.439 80 R N 0.872 121.354 120.500 -0.031 0.000 2.096 80 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 80 R C 2.447 178.744 176.300 -0.005 0.000 1.139 80 R CA 1.610 57.702 56.100 -0.013 0.000 0.952 80 R CB -0.438 29.857 30.300 -0.009 0.000 0.854 80 R HN 0.297 nan 8.270 nan 0.000 0.436 81 L N 0.206 121.423 121.223 -0.010 0.000 2.079 81 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 81 L C 2.547 179.434 176.870 0.027 0.000 1.081 81 L CA 1.563 56.413 54.840 0.018 0.000 0.752 81 L CB -0.152 41.928 42.059 0.034 0.000 0.896 81 L HN 0.383 nan 8.230 nan 0.000 0.433 82 M N -1.401 118.205 119.600 0.010 0.000 2.193 82 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 82 M C 1.727 178.035 176.300 0.013 0.000 1.071 82 M CA 1.174 56.484 55.300 0.017 0.000 1.140 82 M CB -0.580 32.024 32.600 0.007 0.000 1.369 82 M HN 0.114 nan 8.290 nan 0.000 0.423 83 D N 1.768 122.171 120.400 0.005 0.000 2.149 83 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 83 D C 0.973 177.280 176.300 0.013 0.000 1.001 83 D CA 1.035 55.039 54.000 0.007 0.000 0.849 83 D CB -0.546 40.255 40.800 0.002 0.000 0.939 83 D HN 0.463 nan 8.370 nan 0.000 0.449 84 I N -2.357 118.224 120.570 0.017 0.000 2.581 84 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 84 I C 1.785 177.920 176.117 0.030 0.000 1.047 84 I CA -0.508 60.806 61.300 0.022 0.000 1.374 84 I CB 1.285 39.299 38.000 0.025 0.000 1.423 84 I HN -0.154 nan 8.210 nan 0.000 0.549 85 G N 3.963 112.782 108.800 0.032 0.000 2.507 85 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.221 85 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.221 85 G C 0.904 175.840 174.900 0.059 0.000 1.119 85 G CA 0.648 45.773 45.100 0.041 0.000 0.751 85 G HN 0.944 nan 8.290 nan 0.000 0.574 86 C N 0.434 119.772 119.300 0.063 0.000 1.080 86 C HA -0.248 4.212 4.460 -0.000 0.000 0.499 86 C C 1.841 176.899 174.990 0.114 0.000 1.360 86 C CA 0.140 59.211 59.018 0.088 0.000 1.836 86 C CB -1.353 26.429 27.740 0.071 0.000 3.287 86 C HN 0.556 nan 8.230 nan 0.000 0.549 87 Y N 4.648 124.957 120.300 0.016 0.000 2.081 87 Y HA -0.174 4.376 4.550 -0.000 0.000 0.280 87 Y C 2.523 178.428 175.900 0.009 0.000 1.163 87 Y CA 2.584 60.689 58.100 0.009 0.000 1.135 87 Y CB -0.544 37.917 38.460 0.002 0.000 0.970 87 Y HN 0.840 nan 8.280 nan 0.000 0.498 88 R N -0.115 120.367 120.500 -0.030 0.000 2.119 88 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 88 R C 2.463 178.708 176.300 -0.090 0.000 1.146 88 R CA 1.682 57.709 56.100 -0.122 0.000 0.962 88 R CB -1.019 29.304 30.300 0.038 0.000 0.863 88 R HN 0.600 nan 8.270 nan 0.000 0.442 89 G N 0.851 109.661 108.800 0.017 0.000 2.446 89 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 89 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 89 G C 1.482 176.384 174.900 0.004 0.000 1.168 89 G CA 0.597 45.741 45.100 0.074 0.000 0.771 89 G HN 0.262 nan 8.290 nan 0.000 0.551 90 L N 0.017 121.194 121.223 -0.077 0.000 2.051 90 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 90 L C 3.255 180.028 176.870 -0.162 0.000 1.076 90 L CA 1.236 56.013 54.840 -0.105 0.000 0.758 90 L CB -0.192 41.796 42.059 -0.118 0.000 0.890 90 L HN 0.153 nan 8.230 nan 0.000 0.433 91 R N -1.062 119.252 120.500 -0.309 0.000 2.081 91 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 91 R C 2.109 178.279 176.300 -0.217 0.000 1.131 91 R CA 1.166 57.076 56.100 -0.317 0.000 0.960 91 R CB -1.211 28.819 30.300 -0.450 0.000 0.856 91 R HN 0.525 nan 8.270 nan 0.000 0.436 92 H N 0.492 119.494 119.070 -0.112 0.000 2.353 92 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 92 H C 2.174 177.468 175.328 -0.056 0.000 1.090 92 H CA 1.506 57.513 56.048 -0.069 0.000 1.327 92 H CB -0.049 29.680 29.762 -0.055 0.000 1.383 92 H HN 0.159 nan 8.280 nan 0.000 0.508 93 R N 0.895 121.433 120.500 0.063 0.000 2.120 93 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 93 R C 1.696 177.996 176.300 0.001 0.000 1.123 93 R CA 1.123 57.237 56.100 0.024 0.000 0.975 93 R CB 0.201 30.506 30.300 0.008 0.000 0.866 93 R HN 0.144 nan 8.270 nan 0.000 0.446 94 R N -0.746 119.738 120.500 -0.026 0.000 2.334 94 R HA 0.124 4.464 4.340 -0.000 0.000 0.216 94 R C 0.735 177.016 176.300 -0.031 0.000 0.905 94 R CA 0.711 56.792 56.100 -0.030 0.000 1.064 94 R CB 0.641 30.914 30.300 -0.045 0.000 1.046 94 R HN 0.464 nan 8.270 nan 0.000 0.508 95 G N 2.168 110.950 108.800 -0.031 0.000 2.273 95 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 95 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 95 G C -0.024 174.846 174.900 -0.051 0.000 1.047 95 G CA 0.295 45.379 45.100 -0.026 0.000 0.869 95 G HN 0.187 nan 8.290 nan 0.000 0.502 96 L N -0.661 120.510 121.223 -0.088 0.000 2.332 96 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 96 L C -1.743 175.055 176.870 -0.120 0.000 1.016 96 L CA -2.767 52.022 54.840 -0.085 0.000 0.809 96 L CB 1.490 43.502 42.059 -0.078 0.000 1.280 96 L HN -0.151 nan 8.230 nan 0.000 0.447 97 P HA -0.102 nan 4.420 nan 0.000 0.268 97 P C 0.089 177.302 177.300 -0.144 0.000 1.189 97 P CA 0.231 63.275 63.100 -0.092 0.000 0.771 97 P CB 0.616 32.286 31.700 -0.049 0.000 0.822 98 V N 2.710 122.530 119.914 -0.156 0.000 3.359 98 V HA 0.080 4.200 4.120 -0.000 0.000 0.245 98 V C 1.431 177.479 176.094 -0.077 0.000 1.247 98 V CA 0.834 63.017 62.300 -0.195 0.000 1.145 98 V CB -0.339 31.294 31.823 -0.316 0.000 0.906 98 V HN 0.445 nan 8.190 nan 0.000 0.464 99 R N 1.528 122.001 120.500 -0.044 0.000 3.298 99 R HA 0.301 4.641 4.340 -0.000 0.000 0.249 99 R C 1.137 177.443 176.300 0.010 0.000 1.563 99 R CA 0.564 56.659 56.100 -0.007 0.000 1.378 99 R CB -0.408 29.887 30.300 -0.008 0.000 1.250 99 R HN 0.478 nan 8.270 nan 0.000 0.580 100 G N 1.894 110.710 108.800 0.027 0.000 2.350 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.298 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.298 100 G C -0.355 174.558 174.900 0.022 0.000 1.037 100 G CA 0.154 45.279 45.100 0.042 0.000 1.074 100 G HN 0.392 nan 8.290 nan 0.000 0.511 101 Q N -0.974 118.833 119.800 0.012 0.000 2.297 101 Q HA 0.682 5.022 4.340 -0.000 0.000 0.269 101 Q C 0.763 176.767 176.000 0.007 0.000 1.051 101 Q CA -0.945 54.861 55.803 0.005 0.000 0.869 101 Q CB 1.099 29.835 28.738 -0.004 0.000 1.346 101 Q HN 0.692 nan 8.270 nan 0.000 0.457 102 R N -0.627 119.876 120.500 0.004 0.000 2.827 102 R HA 0.191 4.531 4.340 -0.000 0.000 0.269 102 R C 0.180 176.481 176.300 0.002 0.000 1.048 102 R CA 0.736 56.839 56.100 0.005 0.000 1.173 102 R CB 0.092 30.394 30.300 0.002 0.000 1.070 102 R HN 0.858 nan 8.270 nan 0.000 0.498 103 T N -3.036 111.519 114.554 0.003 0.000 3.046 103 T HA 0.133 4.483 4.350 -0.000 0.000 0.270 103 T C 1.599 176.299 174.700 -0.000 0.000 0.920 103 T CA -0.414 61.686 62.100 -0.000 0.000 0.874 103 T CB -0.050 68.819 68.868 0.001 0.000 1.214 103 T HN 0.645 nan 8.240 nan 0.000 0.536 104 R N 2.125 122.626 120.500 0.002 0.000 2.083 104 R HA -0.032 4.308 4.340 -0.000 0.000 0.237 104 R C 0.863 177.163 176.300 -0.001 0.000 1.137 104 R CA 2.065 58.165 56.100 0.001 0.000 0.951 104 R CB -0.403 29.898 30.300 0.002 0.000 0.851 104 R HN 0.645 nan 8.270 nan 0.000 0.434 105 T N -1.818 112.736 114.554 -0.001 0.000 2.927 105 T HA 0.381 4.731 4.350 -0.000 0.000 0.286 105 T C -0.112 174.586 174.700 -0.003 0.000 1.040 105 T CA -0.853 61.246 62.100 -0.002 0.000 1.010 105 T CB 1.501 70.368 68.868 -0.002 0.000 1.177 105 T HN 0.373 nan 8.240 nan 0.000 0.546 106 N N 0.753 119.451 118.700 -0.004 0.000 1.279 106 N HA -0.294 4.446 4.740 -0.000 0.000 0.104 106 N C 1.057 176.563 175.510 -0.007 0.000 0.824 106 N CA 1.976 55.023 53.050 -0.005 0.000 0.843 106 N CB -1.690 36.794 38.487 -0.005 0.000 0.916 106 N HN 2.204 nan 8.380 nan 0.000 0.671 107 A N -2.088 120.727 122.820 -0.008 0.000 2.887 107 A HA -0.277 4.043 4.320 -0.000 0.000 0.257 107 A C 1.414 178.991 177.584 -0.011 0.000 1.372 107 A CA 1.953 53.982 52.037 -0.012 0.000 0.879 107 A CB -1.219 17.773 19.000 -0.013 0.000 1.082 107 A HN 0.519 nan 8.150 nan 0.000 0.703 108 R N -0.670 119.825 120.500 -0.009 0.000 2.090 108 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 108 R C 2.071 178.366 176.300 -0.008 0.000 1.110 108 R CA 1.761 57.856 56.100 -0.008 0.000 0.973 108 R CB -1.433 28.863 30.300 -0.006 0.000 0.869 108 R HN 0.655 nan 8.270 nan 0.000 0.440 109 T N 0.959 115.509 114.554 -0.008 0.000 2.759 109 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 109 T C 1.921 176.617 174.700 -0.007 0.000 1.042 109 T CA 1.691 63.787 62.100 -0.007 0.000 1.140 109 T CB -0.082 68.782 68.868 -0.006 0.000 0.864 109 T HN 0.110 nan 8.240 nan 0.000 0.455 110 R N 0.746 121.239 120.500 -0.012 0.000 2.100 110 R HA 0.151 4.491 4.340 -0.000 0.000 0.220 110 R C 2.188 178.480 176.300 -0.013 0.000 1.091 110 R CA 1.176 57.267 56.100 -0.015 0.000 0.986 110 R CB 0.052 30.334 30.300 -0.029 0.000 0.888 110 R HN 0.245 nan 8.270 nan 0.000 0.444 111 K N -0.900 119.493 120.400 -0.013 0.000 2.228 111 K HA 0.200 4.520 4.320 -0.000 0.000 0.202 111 K C 0.829 177.425 176.600 -0.007 0.000 1.051 111 K CA 0.590 56.870 56.287 -0.011 0.000 0.960 111 K CB 0.268 32.761 32.500 -0.010 0.000 0.743 111 K HN 0.353 nan 8.250 nan 0.000 0.458 112 G N 1.483 110.280 108.800 -0.006 0.000 2.499 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.232 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.232 112 G C -2.595 172.302 174.900 -0.004 0.000 1.251 112 G CA -0.537 44.561 45.100 -0.004 0.000 0.917 112 G HN 0.076 nan 8.290 nan 0.000 0.580 113 P HA 0.293 nan 4.420 nan 0.000 0.271 113 P C -0.220 177.078 177.300 -0.003 0.000 1.216 113 P CA -0.067 63.032 63.100 -0.003 0.000 0.776 113 P CB 0.399 32.097 31.700 -0.003 0.000 0.881 114 R N 2.641 123.139 120.500 -0.003 0.000 2.457 114 R HA 0.016 4.356 4.340 -0.000 0.000 0.335 114 R C 0.220 176.519 176.300 -0.002 0.000 1.003 114 R CA 0.169 56.268 56.100 -0.003 0.000 1.003 114 R CB -0.218 30.080 30.300 -0.003 0.000 0.950 114 R HN 0.331 nan 8.270 nan 0.000 0.428 115 K N 2.295 122.694 120.400 -0.003 0.000 2.187 115 K HA 0.085 4.405 4.320 -0.000 0.000 0.242 115 K C -0.195 176.404 176.600 -0.002 0.000 1.179 115 K CA -0.033 56.252 56.287 -0.002 0.000 1.097 115 K CB 0.676 33.174 32.500 -0.002 0.000 1.634 115 K HN 0.351 nan 8.250 nan 0.000 0.335 116 T N 0.831 115.385 114.554 -0.002 0.000 2.940 116 T HA 0.189 4.539 4.350 -0.000 0.000 0.309 116 T C 0.860 175.559 174.700 -0.001 0.000 1.056 116 T CA -0.436 61.663 62.100 -0.001 0.000 1.137 116 T CB 0.567 69.434 68.868 -0.001 0.000 0.976 116 T HN 0.327 nan 8.240 nan 0.000 0.547 117 V N -0.731 119.183 119.914 -0.001 0.000 5.269 117 V HA 1.023 5.143 4.120 -0.000 0.000 0.294 117 V C -0.725 175.369 176.094 -0.000 0.000 1.520 117 V CA -1.048 61.251 62.300 -0.001 0.000 0.796 117 V CB 1.114 32.937 31.823 -0.000 0.000 1.354 117 V HN 0.967 nan 8.190 nan 0.000 0.438 118 A N -0.126 122.694 122.820 -0.000 0.000 2.357 118 A HA 0.911 5.231 4.320 -0.000 0.000 0.295 118 A C -0.006 177.578 177.584 -0.000 0.000 1.121 118 A CA 0.077 52.114 52.037 -0.000 0.000 0.742 118 A CB 0.694 19.694 19.000 -0.000 0.000 1.181 118 A HN 1.736 nan 8.150 nan 0.000 0.454 119 G N 0.520 109.320 108.800 -0.000 0.000 2.537 119 G HA2 0.478 4.438 3.960 -0.000 0.000 0.297 119 G HA3 0.478 4.438 3.960 -0.000 0.000 0.297 119 G C 0.016 174.916 174.900 -0.000 0.000 1.310 119 G CA -0.766 44.334 45.100 -0.000 0.000 1.027 119 G HN 0.781 nan 8.290 nan 0.000 0.505 120 K N -0.054 120.346 120.400 0.000 0.000 2.402 120 K HA 0.059 4.379 4.320 -0.000 0.000 0.279 120 K C 0.638 177.238 176.600 -0.000 0.000 1.082 120 K CA 0.569 56.856 56.287 0.000 0.000 1.080 120 K CB 0.110 32.610 32.500 0.000 0.000 0.899 120 K HN 0.365 nan 8.250 nan 0.000 0.469 121 K N 3.269 123.669 120.400 -0.000 0.000 2.446 121 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 121 K C -0.002 176.597 176.600 -0.000 0.000 1.027 121 K CA -0.063 56.224 56.287 -0.000 0.000 1.166 121 K CB 0.341 32.841 32.500 -0.000 0.000 0.869 121 K HN 0.210 nan 8.250 nan 0.000 0.504 122 K N 1.492 121.892 120.400 -0.000 0.000 3.084 122 K HA 0.360 4.680 4.320 -0.000 0.000 0.210 122 K C -1.592 175.007 176.600 -0.000 0.000 1.137 122 K CA -0.413 55.874 56.287 -0.000 0.000 1.010 122 K CB 0.949 33.449 32.500 -0.000 0.000 0.806 122 K HN 0.100 nan 8.250 nan 0.000 0.460 123 A N 0.710 123.530 122.820 -0.000 0.000 2.580 123 A HA 0.453 4.773 4.320 -0.000 0.000 0.301 123 A C -2.900 174.683 177.584 -0.000 0.000 1.054 123 A CA -1.103 50.934 52.037 -0.000 0.000 0.751 123 A CB 0.486 19.486 19.000 -0.000 0.000 1.275 123 A HN 0.162 nan 8.150 nan 0.000 0.403 124 P HA 0.249 nan 4.420 nan 0.000 0.264 124 P C 0.758 178.058 177.300 -0.000 0.000 1.236 124 P CA -0.148 62.951 63.100 -0.000 0.000 0.811 124 P CB 0.612 32.311 31.700 -0.000 0.000 0.840 125 R N 2.941 123.441 120.500 -0.000 0.000 2.235 125 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 125 R C 0.463 176.763 176.300 -0.001 0.000 1.059 125 R CA 0.563 56.663 56.100 -0.000 0.000 0.997 125 R CB -0.849 29.450 30.300 -0.000 0.000 0.884 125 R HN 0.232 nan 8.270 nan 0.000 0.462 126 K N 0.000 120.400 120.400 -0.001 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