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 2xqd_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPR 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 R N -0.255 120.252 120.500 0.012 0.000 2.598 3 R HA 0.169 4.509 4.340 -0.000 0.000 0.266 3 R C 0.555 176.871 176.300 0.027 0.000 0.977 3 R CA 1.324 57.434 56.100 0.018 0.000 1.097 3 R CB 0.244 30.553 30.300 0.015 0.000 0.911 3 R HN 0.612 nan 8.270 nan 0.000 0.419 4 I N -0.231 120.361 120.570 0.036 0.000 3.357 4 I HA 0.090 4.260 4.170 -0.000 0.000 0.267 4 I C 1.018 177.163 176.117 0.047 0.000 1.061 4 I CA 0.196 61.522 61.300 0.044 0.000 1.727 4 I CB -0.494 37.540 38.000 0.057 0.000 1.756 4 I HN 0.686 nan 8.210 nan 0.000 0.402 5 A N 1.108 123.963 122.820 0.057 0.000 3.188 5 A HA 0.473 4.793 4.320 -0.000 0.000 0.158 5 A C 1.222 178.830 177.584 0.039 0.000 1.832 5 A CA 0.813 52.884 52.037 0.057 0.000 1.046 5 A CB -1.334 17.712 19.000 0.076 0.000 1.770 5 A HN 0.366 nan 8.150 nan 0.000 0.817 6 G N -1.689 107.131 108.800 0.034 0.000 2.522 6 G HA2 0.301 4.261 3.960 -0.000 0.000 0.223 6 G HA3 0.301 4.261 3.960 -0.000 0.000 0.223 6 G C 0.137 175.052 174.900 0.024 0.000 1.565 6 G CA 0.366 45.477 45.100 0.018 0.000 1.053 6 G HN 0.826 nan 8.290 nan 0.000 0.547 7 V N 1.507 121.432 119.914 0.019 0.000 1.959 7 V HA 0.170 4.290 4.120 -0.000 0.000 0.242 7 V C 0.111 176.223 176.094 0.030 0.000 1.613 7 V CA 0.841 63.153 62.300 0.020 0.000 1.566 7 V CB -1.636 30.195 31.823 0.014 0.000 1.547 7 V HN 0.444 nan 8.190 nan 0.000 0.503 8 E N 1.915 122.137 120.200 0.037 0.000 2.292 8 E HA 0.691 5.041 4.350 -0.000 0.000 0.272 8 E C -1.395 175.226 176.600 0.036 0.000 0.881 8 E CA -0.877 55.552 56.400 0.048 0.000 0.754 8 E CB 2.893 32.641 29.700 0.081 0.000 1.201 8 E HN 0.321 nan 8.360 nan 0.000 0.425 9 I N 2.779 123.358 120.570 0.016 0.000 2.582 9 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 9 I C -1.660 174.430 176.117 -0.045 0.000 1.066 9 I CA -1.476 59.820 61.300 -0.006 0.000 1.053 9 I CB 1.503 39.490 38.000 -0.021 0.000 1.241 9 I HN 0.438 nan 8.210 nan 0.000 0.421 10 P HA 0.157 nan 4.420 nan 0.000 0.214 10 P C 0.485 177.699 177.300 -0.144 0.000 1.163 10 P CA 0.324 63.374 63.100 -0.083 0.000 0.881 10 P CB 0.637 32.350 31.700 0.022 0.000 0.775 11 R N -1.206 119.251 120.500 -0.072 0.000 3.953 11 R HA -0.177 4.163 4.340 -0.000 0.000 0.437 11 R C 1.113 177.384 176.300 -0.049 0.000 0.241 11 R CA 0.828 56.890 56.100 -0.063 0.000 1.386 11 R CB -1.856 28.394 30.300 -0.083 0.000 1.086 11 R HN 0.119 nan 8.270 nan 0.000 0.523 12 N N 0.408 119.084 118.700 -0.041 0.000 2.473 12 N HA -0.277 4.463 4.740 -0.000 0.000 0.214 12 N C -0.347 175.157 175.510 -0.009 0.000 0.955 12 N CA 1.760 54.796 53.050 -0.024 0.000 0.982 12 N CB -0.318 38.153 38.487 -0.027 0.000 1.026 12 N HN 0.213 nan 8.380 nan 0.000 0.561 13 K N 0.703 121.101 120.400 -0.004 0.000 2.259 13 K HA 0.354 4.674 4.320 -0.000 0.000 0.252 13 K C -0.369 176.255 176.600 0.041 0.000 0.936 13 K CA -0.735 55.568 56.287 0.026 0.000 0.810 13 K CB 1.704 34.234 32.500 0.051 0.000 1.143 13 K HN 0.009 nan 8.250 nan 0.000 0.427 14 R N 0.830 121.354 120.500 0.041 0.000 2.442 14 R HA -0.180 4.160 4.340 -0.000 0.000 0.274 14 R C 1.571 177.904 176.300 0.055 0.000 0.944 14 R CA 0.328 56.454 56.100 0.043 0.000 1.097 14 R CB -0.246 30.078 30.300 0.040 0.000 0.847 14 R HN 0.624 nan 8.270 nan 0.000 0.430 15 V N 0.504 120.449 119.914 0.051 0.000 2.255 15 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 15 V C 1.914 178.049 176.094 0.068 0.000 1.051 15 V CA 2.107 64.444 62.300 0.060 0.000 1.018 15 V CB -0.665 31.192 31.823 0.056 0.000 0.641 15 V HN 0.928 nan 8.190 nan 0.000 0.445 16 D N 1.127 121.561 120.400 0.057 0.000 2.149 16 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 16 D C 1.947 178.275 176.300 0.046 0.000 1.001 16 D CA 2.216 56.245 54.000 0.050 0.000 0.849 16 D CB -1.102 39.721 40.800 0.038 0.000 0.939 16 D HN 0.438 nan 8.370 nan 0.000 0.449 17 V N 0.491 120.440 119.914 0.057 0.000 2.788 17 V HA 0.039 4.159 4.120 -0.000 0.000 0.251 17 V C 2.638 178.815 176.094 0.138 0.000 1.068 17 V CA 1.066 63.403 62.300 0.061 0.000 1.090 17 V CB -0.490 31.374 31.823 0.068 0.000 0.710 17 V HN 0.413 nan 8.190 nan 0.000 0.467 18 A N 0.587 123.508 122.820 0.168 0.000 1.841 18 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 18 A C 2.094 179.827 177.584 0.250 0.000 1.199 18 A CA 1.717 53.897 52.037 0.239 0.000 0.621 18 A CB -0.778 18.292 19.000 0.118 0.000 0.835 18 A HN 0.342 nan 8.150 nan 0.000 0.445 19 L N 0.423 121.730 121.223 0.140 0.000 2.123 19 L HA -0.245 4.095 4.340 -0.000 0.000 0.217 19 L C 2.634 179.560 176.870 0.094 0.000 1.081 19 L CA 2.602 57.510 54.840 0.113 0.000 0.772 19 L CB -2.296 39.814 42.059 0.085 0.000 0.890 19 L HN 0.490 nan 8.230 nan 0.000 0.437 20 T N -1.541 113.041 114.554 0.046 0.000 2.760 20 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 20 T C 1.638 176.272 174.700 -0.110 0.000 1.047 20 T CA 1.290 63.346 62.100 -0.073 0.000 1.139 20 T CB -0.492 68.280 68.868 -0.160 0.000 0.855 20 T HN 0.286 nan 8.240 nan 0.000 0.471 21 Y N 0.360 120.658 120.300 -0.002 0.000 2.680 21 Y HA 0.147 4.697 4.550 -0.000 0.000 0.303 21 Y C 0.664 176.579 175.900 0.025 0.000 1.166 21 Y CA -0.442 57.662 58.100 0.006 0.000 1.344 21 Y CB -0.547 37.920 38.460 0.012 0.000 1.002 21 Y HN 0.179 nan 8.280 nan 0.000 0.537 22 I N -0.776 119.875 120.570 0.135 0.000 2.472 22 I HA -0.031 4.139 4.170 -0.000 0.000 0.290 22 I C -0.197 175.988 176.117 0.113 0.000 1.016 22 I CA -1.017 60.360 61.300 0.128 0.000 1.348 22 I CB 0.185 38.251 38.000 0.110 0.000 1.417 22 I HN -0.061 nan 8.210 nan 0.000 0.521 23 Y N 5.495 125.802 120.300 0.012 0.000 2.436 23 Y HA 0.481 5.031 4.550 -0.000 0.000 0.336 23 Y C 1.040 176.926 175.900 -0.024 0.000 1.049 23 Y CA 0.342 58.436 58.100 -0.011 0.000 1.294 23 Y CB 0.381 38.841 38.460 0.000 0.000 1.179 23 Y HN 0.780 nan 8.280 nan 0.000 0.520 24 G N 5.129 114.021 108.800 0.154 0.000 2.307 24 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.210 24 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.210 24 G C -0.093 174.747 174.900 -0.100 0.000 1.005 24 G CA -0.076 45.089 45.100 0.109 0.000 0.634 24 G HN 0.613 nan 8.290 nan 0.000 0.496 25 I N 2.432 122.952 120.570 -0.084 0.000 2.321 25 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 25 I C 1.158 177.181 176.117 -0.156 0.000 0.998 25 I CA 0.001 61.209 61.300 -0.154 0.000 1.227 25 I CB 1.384 39.354 38.000 -0.050 0.000 1.368 25 I HN 0.246 nan 8.210 nan 0.000 0.466 26 G N 4.229 112.909 108.800 -0.199 0.000 2.828 26 G HA2 0.227 4.187 3.960 -0.000 0.000 0.244 26 G HA3 0.227 4.187 3.960 -0.000 0.000 0.244 26 G C 0.512 175.333 174.900 -0.131 0.000 1.365 26 G CA -0.300 44.700 45.100 -0.168 0.000 1.041 26 G HN 0.499 nan 8.290 nan 0.000 0.560 27 K N -0.732 119.600 120.400 -0.114 0.000 2.211 27 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 27 K C 2.406 178.964 176.600 -0.071 0.000 1.050 27 K CA 1.637 57.876 56.287 -0.081 0.000 0.945 27 K CB -0.425 32.032 32.500 -0.072 0.000 0.732 27 K HN 0.403 nan 8.250 nan 0.000 0.451 28 A N 0.846 123.607 122.820 -0.098 0.000 1.819 28 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 28 A C 2.023 179.546 177.584 -0.102 0.000 1.226 28 A CA 1.522 53.502 52.037 -0.095 0.000 0.608 28 A CB -0.692 18.234 19.000 -0.124 0.000 0.877 28 A HN 0.266 nan 8.150 nan 0.000 0.452 29 R N -0.559 119.811 120.500 -0.216 0.000 2.143 29 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 29 R C 2.477 178.761 176.300 -0.028 0.000 1.126 29 R CA 1.674 57.614 56.100 -0.266 0.000 0.927 29 R CB -0.895 28.992 30.300 -0.688 0.000 0.860 29 R HN 0.563 nan 8.270 nan 0.000 0.433 30 A N 1.689 124.486 122.820 -0.039 0.000 1.882 30 A HA -0.323 3.997 4.320 -0.000 0.000 0.220 30 A C 2.001 179.626 177.584 0.069 0.000 1.253 30 A CA 2.374 54.433 52.037 0.036 0.000 0.664 30 A CB -0.701 18.303 19.000 0.008 0.000 0.838 30 A HN 0.369 nan 8.150 nan 0.000 0.460 31 K N -0.673 119.750 120.400 0.039 0.000 2.281 31 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 31 K C 2.061 178.712 176.600 0.085 0.000 1.046 31 K CA 1.384 57.702 56.287 0.051 0.000 0.938 31 K CB -0.083 32.431 32.500 0.025 0.000 0.737 31 K HN 0.820 nan 8.250 nan 0.000 0.458 32 E N 1.036 121.306 120.200 0.117 0.000 2.011 32 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 32 E C 2.012 178.761 176.600 0.248 0.000 0.979 32 E CA 0.828 57.339 56.400 0.184 0.000 0.822 32 E CB -0.157 29.694 29.700 0.252 0.000 0.782 32 E HN 0.177 nan 8.360 nan 0.000 0.459 33 A N 1.367 124.395 122.820 0.346 0.000 2.117 33 A HA -0.235 4.085 4.320 -0.000 0.000 0.224 33 A C 2.197 179.941 177.584 0.266 0.000 1.167 33 A CA 1.692 53.979 52.037 0.418 0.000 0.664 33 A CB -0.857 18.354 19.000 0.352 0.000 0.811 33 A HN 0.398 nan 8.150 nan 0.000 0.470 34 L N -0.882 120.446 121.223 0.176 0.000 2.068 34 L HA -0.163 4.177 4.340 -0.000 0.000 0.204 34 L C 2.739 179.663 176.870 0.089 0.000 1.076 34 L CA 1.607 56.517 54.840 0.116 0.000 0.753 34 L CB -0.756 41.356 42.059 0.088 0.000 0.910 34 L HN 0.726 nan 8.230 nan 0.000 0.439 35 E N -0.293 119.960 120.200 0.088 0.000 2.208 35 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 35 E C 1.994 178.621 176.600 0.045 0.000 0.988 35 E CA 0.553 56.988 56.400 0.060 0.000 0.828 35 E CB -0.087 29.649 29.700 0.059 0.000 0.763 35 E HN 0.186 nan 8.360 nan 0.000 0.478 36 K N 1.134 121.577 120.400 0.071 0.000 2.155 36 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 36 K C 1.832 178.380 176.600 -0.087 0.000 1.052 36 K CA 1.711 57.993 56.287 -0.009 0.000 0.948 36 K CB -0.069 32.466 32.500 0.058 0.000 0.728 36 K HN 0.363 nan 8.250 nan 0.000 0.448 37 T N -3.255 111.294 114.554 -0.009 0.000 3.214 37 T HA 0.270 4.620 4.350 -0.000 0.000 0.264 37 T C 0.981 175.681 174.700 -0.001 0.000 1.012 37 T CA 0.446 62.534 62.100 -0.021 0.000 0.901 37 T CB 0.277 69.167 68.868 0.037 0.000 1.070 37 T HN 0.269 nan 8.240 nan 0.000 0.561 38 G N 1.817 110.618 108.800 0.001 0.000 2.180 38 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 38 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 38 G C 0.066 174.976 174.900 0.018 0.000 0.989 38 G CA 0.387 45.490 45.100 0.006 0.000 0.692 38 G HN 0.712 nan 8.290 nan 0.000 0.526 39 I N 0.813 121.402 120.570 0.031 0.000 2.371 39 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 39 I C 0.629 176.768 176.117 0.037 0.000 1.028 39 I CA -0.779 60.543 61.300 0.036 0.000 1.345 39 I CB 1.055 39.084 38.000 0.050 0.000 1.407 39 I HN 0.232 nan 8.210 nan 0.000 0.501 40 N N 8.257 126.975 118.700 0.030 0.000 2.497 40 N HA 0.142 4.882 4.740 -0.000 0.000 0.271 40 N C -1.905 173.624 175.510 0.032 0.000 1.142 40 N CA -1.029 52.038 53.050 0.028 0.000 0.965 40 N CB 1.153 39.653 38.487 0.022 0.000 1.077 40 N HN 0.225 nan 8.380 nan 0.000 0.462 41 P HA -0.234 nan 4.420 nan 0.000 0.214 41 P C 0.848 178.167 177.300 0.032 0.000 1.169 41 P CA 2.112 65.234 63.100 0.036 0.000 0.908 41 P CB -0.081 31.639 31.700 0.033 0.000 0.791 42 A N -0.417 122.419 122.820 0.026 0.000 1.877 42 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 42 A C 1.135 178.733 177.584 0.023 0.000 1.301 42 A CA 2.830 54.881 52.037 0.023 0.000 0.699 42 A CB -2.472 16.540 19.000 0.019 0.000 0.844 42 A HN 0.413 nan 8.150 nan 0.000 0.464 43 T N 0.153 114.720 114.554 0.022 0.000 2.581 43 T HA -0.007 4.343 4.350 -0.000 0.000 0.227 43 T C 0.218 174.931 174.700 0.023 0.000 1.023 43 T CA 0.107 62.219 62.100 0.020 0.000 1.158 43 T CB -0.282 68.598 68.868 0.020 0.000 1.013 43 T HN 0.450 nan 8.240 nan 0.000 0.462 44 R N 2.886 123.398 120.500 0.019 0.000 2.641 44 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 44 R C 1.624 177.935 176.300 0.017 0.000 1.074 44 R CA -0.644 55.466 56.100 0.018 0.000 1.133 44 R CB 0.337 30.644 30.300 0.012 0.000 1.029 44 R HN 0.627 nan 8.270 nan 0.000 0.488 45 V N 2.190 122.114 119.914 0.017 0.000 3.186 45 V HA -0.188 3.932 4.120 -0.000 0.000 0.270 45 V C 2.206 178.305 176.094 0.009 0.000 1.149 45 V CA 1.588 63.898 62.300 0.016 0.000 1.160 45 V CB -0.661 31.169 31.823 0.012 0.000 0.758 45 V HN 0.657 nan 8.190 nan 0.000 0.516 46 K N 0.186 120.590 120.400 0.006 0.000 2.262 46 K HA -0.030 4.290 4.320 -0.000 0.000 0.200 46 K C 0.308 176.911 176.600 0.006 0.000 1.049 46 K CA 0.728 57.017 56.287 0.003 0.000 0.979 46 K CB 0.156 32.656 32.500 -0.000 0.000 0.773 46 K HN 0.427 nan 8.250 nan 0.000 0.474 47 D N 1.181 121.587 120.400 0.009 0.000 3.072 47 D HA 0.173 4.813 4.640 -0.000 0.000 0.250 47 D C -0.833 175.474 176.300 0.012 0.000 1.304 47 D CA 0.133 54.139 54.000 0.010 0.000 0.861 47 D CB 0.192 40.998 40.800 0.010 0.000 1.062 47 D HN 0.064 nan 8.370 nan 0.000 0.481 48 L N 0.140 121.371 121.223 0.013 0.000 2.346 48 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 48 L C 0.563 177.440 176.870 0.013 0.000 1.007 48 L CA -0.854 53.995 54.840 0.015 0.000 0.818 48 L CB 1.910 43.981 42.059 0.020 0.000 1.284 48 L HN -0.086 nan 8.230 nan 0.000 0.424 49 T N 0.975 115.537 114.554 0.013 0.000 2.930 49 T HA -0.000 4.350 4.350 -0.000 0.000 0.306 49 T C 1.097 175.804 174.700 0.011 0.000 1.045 49 T CA -0.477 61.630 62.100 0.011 0.000 1.134 49 T CB 0.751 69.625 68.868 0.010 0.000 0.961 49 T HN 0.498 nan 8.240 nan 0.000 0.545 50 E N 1.226 121.431 120.200 0.009 0.000 2.396 50 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 50 E C 1.886 178.492 176.600 0.011 0.000 1.023 50 E CA 0.798 57.204 56.400 0.009 0.000 0.857 50 E CB -0.302 29.402 29.700 0.007 0.000 0.775 50 E HN 0.720 nan 8.360 nan 0.000 0.525 51 A N 1.045 123.871 122.820 0.010 0.000 1.881 51 A HA -0.029 4.291 4.320 -0.000 0.000 0.210 51 A C 2.002 179.594 177.584 0.015 0.000 1.239 51 A CA 0.358 52.401 52.037 0.011 0.000 0.629 51 A CB -0.197 18.808 19.000 0.007 0.000 0.906 51 A HN 0.088 nan 8.150 nan 0.000 0.460 52 E N 0.202 120.411 120.200 0.016 0.000 2.171 52 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 52 E C 1.885 178.502 176.600 0.029 0.000 0.997 52 E CA 1.304 57.717 56.400 0.021 0.000 0.810 52 E CB -0.369 29.344 29.700 0.022 0.000 0.738 52 E HN 0.407 nan 8.360 nan 0.000 0.467 53 V N 0.755 120.684 119.914 0.026 0.000 2.244 53 V HA -0.286 3.834 4.120 -0.000 0.000 0.235 53 V C 2.340 178.455 176.094 0.034 0.000 1.026 53 V CA 1.716 64.034 62.300 0.030 0.000 0.990 53 V CB -0.792 31.044 31.823 0.023 0.000 0.640 53 V HN 0.109 nan 8.190 nan 0.000 0.463 54 V N 0.477 120.407 119.914 0.027 0.000 2.250 54 V HA -0.388 3.732 4.120 -0.000 0.000 0.253 54 V C 2.607 178.721 176.094 0.034 0.000 1.065 54 V CA 2.738 65.055 62.300 0.028 0.000 1.039 54 V CB -1.023 30.812 31.823 0.020 0.000 0.647 54 V HN 0.591 nan 8.190 nan 0.000 0.446 55 R N -0.455 120.062 120.500 0.029 0.000 2.178 55 R HA -0.243 4.097 4.340 -0.000 0.000 0.257 55 R C 2.298 178.628 176.300 0.050 0.000 1.163 55 R CA 2.245 58.362 56.100 0.028 0.000 0.981 55 R CB -0.326 29.986 30.300 0.019 0.000 0.878 55 R HN 0.517 nan 8.270 nan 0.000 0.454 56 L N 0.829 122.090 121.223 0.063 0.000 2.034 56 L HA -0.129 4.211 4.340 -0.000 0.000 0.203 56 L C 2.462 179.398 176.870 0.111 0.000 1.074 56 L CA 1.893 56.793 54.840 0.100 0.000 0.748 56 L CB -1.054 41.060 42.059 0.091 0.000 0.905 56 L HN 0.309 nan 8.230 nan 0.000 0.439 57 R N 0.017 120.564 120.500 0.078 0.000 2.140 57 R HA -0.234 4.106 4.340 -0.000 0.000 0.250 57 R C 1.944 178.280 176.300 0.061 0.000 1.150 57 R CA 1.961 58.100 56.100 0.065 0.000 0.966 57 R CB -0.138 30.190 30.300 0.047 0.000 0.869 57 R HN 0.480 nan 8.270 nan 0.000 0.445 58 E N -0.142 120.096 120.200 0.063 0.000 2.086 58 E HA -0.280 4.070 4.350 -0.000 0.000 0.205 58 E C 1.751 178.406 176.600 0.091 0.000 1.027 58 E CA 1.701 58.136 56.400 0.058 0.000 0.830 58 E CB -0.752 28.977 29.700 0.047 0.000 0.751 58 E HN 0.447 nan 8.360 nan 0.000 0.456 59 Y N 1.752 122.017 120.300 -0.057 0.000 2.084 59 Y HA -0.188 4.362 4.550 -0.000 0.000 0.279 59 Y C 2.507 178.315 175.900 -0.154 0.000 1.119 59 Y CA 0.829 58.858 58.100 -0.117 0.000 1.101 59 Y CB -0.891 37.514 38.460 -0.091 0.000 0.989 59 Y HN -0.200 nan 8.280 nan 0.000 0.484 60 V N 0.945 120.780 119.914 -0.131 0.000 2.232 60 V HA -0.446 3.674 4.120 -0.000 0.000 0.251 60 V C 2.376 178.404 176.094 -0.111 0.000 1.048 60 V CA 2.666 64.892 62.300 -0.123 0.000 1.029 60 V CB -1.064 30.806 31.823 0.080 0.000 0.658 60 V HN 0.534 nan 8.190 nan 0.000 0.464 61 E N 0.022 120.214 120.200 -0.013 0.000 2.114 61 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 61 E C 1.635 178.210 176.600 -0.042 0.000 1.008 61 E CA 2.089 58.490 56.400 0.002 0.000 0.810 61 E CB -0.189 29.522 29.700 0.018 0.000 0.739 61 E HN 0.734 nan 8.360 nan 0.000 0.456 62 N N -0.923 117.732 118.700 -0.076 0.000 2.398 62 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 62 N C 0.176 175.593 175.510 -0.156 0.000 1.122 62 N CA 0.569 53.572 53.050 -0.078 0.000 0.866 62 N CB 0.633 39.102 38.487 -0.031 0.000 0.970 62 N HN 0.056 nan 8.380 nan 0.000 0.462 63 T N -0.753 113.590 114.554 -0.351 0.000 2.589 63 T HA 0.123 4.473 4.350 -0.000 0.000 0.178 63 T C -0.326 174.199 174.700 -0.292 0.000 0.708 63 T CA -0.360 61.431 62.100 -0.514 0.000 1.734 63 T CB -0.306 67.784 68.868 -1.297 0.000 2.792 63 T HN 0.233 nan 8.240 nan 0.000 0.406 64 W N 4.274 125.518 121.300 -0.092 0.000 2.253 64 W HA 0.492 5.152 4.660 0.000 0.000 0.322 64 W C -0.013 176.481 176.519 -0.042 0.000 1.342 64 W CA -1.856 55.456 57.345 -0.056 0.000 1.218 64 W CB -0.414 29.008 29.460 -0.064 0.000 1.205 64 W HN 0.310 nan 8.180 nan 0.000 0.551 65 K N 2.948 123.478 120.400 0.218 0.000 2.349 65 K HA 0.386 4.706 4.320 -0.000 0.000 0.288 65 K C -0.603 176.075 176.600 0.130 0.000 1.058 65 K CA -0.445 55.921 56.287 0.132 0.000 0.953 65 K CB 0.398 32.940 32.500 0.069 0.000 0.997 65 K HN 0.492 nan 8.250 nan 0.000 0.477 66 L N 1.587 122.880 121.223 0.117 0.000 2.994 66 L HA 0.253 4.593 4.340 -0.000 0.000 0.198 66 L C 0.095 176.966 176.870 0.001 0.000 1.530 66 L CA -0.698 54.207 54.840 0.109 0.000 1.565 66 L CB -0.390 41.749 42.059 0.134 0.000 2.470 66 L HN 0.829 nan 8.230 nan 0.000 0.564 67 E N 0.071 120.263 120.200 -0.013 0.000 2.696 67 E HA 0.250 4.600 4.350 -0.000 0.000 0.270 67 E C 0.870 177.341 176.600 -0.214 0.000 0.958 67 E CA 0.883 57.138 56.400 -0.241 0.000 0.964 67 E CB -0.190 29.488 29.700 -0.037 0.000 0.948 67 E HN 0.799 nan 8.360 nan 0.000 0.472 68 G N 3.618 112.229 108.800 -0.314 0.000 5.155 68 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.239 68 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.239 68 G C 1.111 175.926 174.900 -0.142 0.000 1.409 68 G CA 0.457 45.449 45.100 -0.181 0.000 0.927 68 G HN 0.690 nan 8.290 nan 0.000 0.710 69 E N 0.880 121.022 120.200 -0.098 0.000 2.347 69 E HA 0.245 4.595 4.350 -0.000 0.000 0.196 69 E C 2.342 178.903 176.600 -0.066 0.000 1.008 69 E CA 1.419 57.782 56.400 -0.061 0.000 0.852 69 E CB -0.045 29.638 29.700 -0.028 0.000 0.783 69 E HN 0.620 nan 8.360 nan 0.000 0.505 70 L N -0.642 120.514 121.223 -0.112 0.000 2.265 70 L HA 0.118 4.458 4.340 -0.000 0.000 0.195 70 L C 2.324 179.104 176.870 -0.150 0.000 1.083 70 L CA 0.644 55.429 54.840 -0.091 0.000 0.798 70 L CB -0.250 41.774 42.059 -0.058 0.000 0.989 70 L HN 0.012 nan 8.230 nan 0.000 0.472 71 R N 0.861 121.134 120.500 -0.377 0.000 2.204 71 R HA -0.223 4.117 4.340 -0.000 0.000 0.253 71 R C 1.618 177.831 176.300 -0.145 0.000 1.172 71 R CA 2.097 57.968 56.100 -0.381 0.000 0.994 71 R CB -0.468 29.498 30.300 -0.557 0.000 0.874 71 R HN 0.547 nan 8.270 nan 0.000 0.462 72 A N -0.504 122.247 122.820 -0.115 0.000 2.035 72 A HA 0.086 4.406 4.320 -0.000 0.000 0.208 72 A C 1.974 179.531 177.584 -0.045 0.000 1.206 72 A CA 0.456 52.453 52.037 -0.066 0.000 0.773 72 A CB -0.322 18.642 19.000 -0.060 0.000 0.878 72 A HN 0.390 nan 8.150 nan 0.000 0.469 73 E N 0.809 120.983 120.200 -0.043 0.000 2.058 73 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 73 E C 1.985 178.576 176.600 -0.016 0.000 0.997 73 E CA 1.787 58.173 56.400 -0.023 0.000 0.801 73 E CB -0.273 29.419 29.700 -0.012 0.000 0.746 73 E HN 0.284 nan 8.360 nan 0.000 0.450 74 V N 1.793 121.703 119.914 -0.008 0.000 2.217 74 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 74 V C 2.662 178.742 176.094 -0.024 0.000 1.050 74 V CA 2.495 64.797 62.300 0.003 0.000 1.007 74 V CB -1.337 30.509 31.823 0.039 0.000 0.639 74 V HN 0.459 nan 8.190 nan 0.000 0.452 75 A N -0.202 122.603 122.820 -0.026 0.000 2.067 75 A HA -0.304 4.016 4.320 -0.000 0.000 0.224 75 A C 2.339 179.890 177.584 -0.056 0.000 1.172 75 A CA 2.803 54.814 52.037 -0.043 0.000 0.662 75 A CB -0.939 18.043 19.000 -0.031 0.000 0.814 75 A HN 0.766 nan 8.150 nan 0.000 0.468 76 A N 0.672 123.466 122.820 -0.043 0.000 1.841 76 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 76 A C 1.919 179.471 177.584 -0.053 0.000 1.199 76 A CA 1.736 53.749 52.037 -0.040 0.000 0.621 76 A CB -0.825 18.159 19.000 -0.028 0.000 0.835 76 A HN 0.651 nan 8.150 nan 0.000 0.445 77 N N 0.383 119.052 118.700 -0.051 0.000 2.069 77 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 77 N C 1.777 177.223 175.510 -0.107 0.000 1.024 77 N CA 2.008 55.023 53.050 -0.059 0.000 0.869 77 N CB -0.651 37.809 38.487 -0.045 0.000 1.035 77 N HN 0.603 nan 8.380 nan 0.000 0.434 78 I N 1.478 121.948 120.570 -0.167 0.000 2.099 78 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 78 I C 1.992 177.991 176.117 -0.196 0.000 1.066 78 I CA 1.383 62.495 61.300 -0.312 0.000 1.324 78 I CB -0.218 37.552 38.000 -0.383 0.000 1.037 78 I HN 0.096 nan 8.210 nan 0.000 0.401 79 K N 0.170 120.498 120.400 -0.120 0.000 2.442 79 K HA -0.135 4.185 4.320 -0.000 0.000 0.198 79 K C 2.059 178.627 176.600 -0.054 0.000 1.042 79 K CA 0.509 56.753 56.287 -0.072 0.000 0.958 79 K CB -0.145 32.326 32.500 -0.050 0.000 0.766 79 K HN 0.237 nan 8.250 nan 0.000 0.474 80 R N 0.980 121.445 120.500 -0.059 0.000 2.275 80 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 80 R C 1.001 177.282 176.300 -0.032 0.000 0.989 80 R CA 0.371 56.449 56.100 -0.037 0.000 1.016 80 R CB 0.188 30.469 30.300 -0.032 0.000 0.918 80 R HN 0.182 nan 8.270 nan 0.000 0.473 81 L N 1.626 122.819 121.223 -0.051 0.000 2.688 81 L HA 0.136 4.476 4.340 -0.000 0.000 0.234 81 L C 1.513 178.372 176.870 -0.017 0.000 1.192 81 L CA -0.140 54.683 54.840 -0.030 0.000 0.984 81 L CB 0.358 42.390 42.059 -0.045 0.000 1.232 81 L HN 0.156 nan 8.230 nan 0.000 0.465 82 M N -0.454 119.133 119.600 -0.021 0.000 2.404 82 M HA 0.137 4.617 4.480 -0.000 0.000 0.271 82 M C 0.371 176.668 176.300 -0.005 0.000 1.128 82 M CA -0.095 55.198 55.300 -0.012 0.000 0.982 82 M CB -0.451 32.139 32.600 -0.017 0.000 1.445 82 M HN 0.137 nan 8.290 nan 0.000 0.495 83 D N 1.923 122.321 120.400 -0.002 0.000 1.944 83 D HA -0.091 4.549 4.640 -0.000 0.000 0.262 83 D C 1.526 177.830 176.300 0.007 0.000 1.127 83 D CA 0.016 54.017 54.000 0.002 0.000 0.957 83 D CB -0.268 40.534 40.800 0.005 0.000 1.227 83 D HN 0.171 nan 8.370 nan 0.000 0.483 84 I N -0.444 120.132 120.570 0.010 0.000 2.381 84 I HA -0.026 4.144 4.170 -0.000 0.000 0.255 84 I C 1.435 177.562 176.117 0.016 0.000 1.140 84 I CA 1.881 63.189 61.300 0.013 0.000 1.404 84 I CB -1.995 36.015 38.000 0.016 0.000 1.075 84 I HN 0.781 nan 8.210 nan 0.000 0.433 85 G N 1.599 110.410 108.800 0.019 0.000 2.859 85 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.251 85 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.251 85 G C 0.074 174.996 174.900 0.037 0.000 0.978 85 G CA -0.378 44.735 45.100 0.021 0.000 1.270 85 G HN 0.521 nan 8.290 nan 0.000 0.601 86 C N 1.142 120.468 119.300 0.044 0.000 2.595 86 C HA 0.663 5.123 4.460 -0.000 0.000 0.384 86 C C 1.852 176.901 174.990 0.097 0.000 1.289 86 C CA -0.340 58.724 59.018 0.077 0.000 2.372 86 C CB 0.336 28.120 27.740 0.074 0.000 2.593 86 C HN 0.954 nan 8.230 nan 0.000 0.639 87 Y N 1.602 121.916 120.300 0.024 0.000 2.096 87 Y HA -0.246 4.304 4.550 -0.000 0.000 0.278 87 Y C 2.861 178.782 175.900 0.035 0.000 1.192 87 Y CA 2.758 60.872 58.100 0.022 0.000 1.143 87 Y CB -0.441 38.028 38.460 0.015 0.000 0.963 87 Y HN 0.843 nan 8.280 nan 0.000 0.505 88 R N -0.087 120.462 120.500 0.082 0.000 2.120 88 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 88 R C 2.415 178.758 176.300 0.071 0.000 1.123 88 R CA 1.242 57.366 56.100 0.039 0.000 0.975 88 R CB -0.778 29.604 30.300 0.137 0.000 0.866 88 R HN 0.548 nan 8.270 nan 0.000 0.446 89 G N 1.268 110.097 108.800 0.049 0.000 2.524 89 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 89 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 89 G C 0.402 175.313 174.900 0.020 0.000 1.239 89 G CA 0.373 45.505 45.100 0.055 0.000 0.798 89 G HN 0.187 nan 8.290 nan 0.000 0.557 90 L N 0.129 121.322 121.223 -0.050 0.000 2.543 90 L HA 0.182 4.522 4.340 -0.000 0.000 0.285 90 L C 1.544 178.304 176.870 -0.185 0.000 1.236 90 L CA 0.160 54.944 54.840 -0.093 0.000 0.871 90 L CB 0.380 42.376 42.059 -0.106 0.000 1.121 90 L HN 0.405 nan 8.230 nan 0.000 0.501 91 R N 0.614 121.016 120.500 -0.163 0.000 1.308 91 R HA -0.164 4.176 4.340 -0.000 0.000 0.073 91 R C 1.645 177.842 176.300 -0.171 0.000 0.933 91 R CA 1.325 57.287 56.100 -0.229 0.000 1.957 91 R CB -1.140 28.942 30.300 -0.365 0.000 0.404 91 R HN 0.789 nan 8.270 nan 0.000 0.711 92 H N 0.860 119.873 119.070 -0.095 0.000 2.428 92 H HA 0.126 4.682 4.556 -0.000 0.000 0.296 92 H C 2.034 177.332 175.328 -0.050 0.000 1.062 92 H CA 1.845 57.858 56.048 -0.058 0.000 1.350 92 H CB 0.104 29.839 29.762 -0.045 0.000 1.403 92 H HN 0.050 nan 8.280 nan 0.000 0.533 93 R N 0.265 120.804 120.500 0.066 0.000 2.073 93 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 93 R C 1.375 177.672 176.300 -0.006 0.000 1.134 93 R CA 1.149 57.261 56.100 0.020 0.000 0.952 93 R CB 0.051 30.350 30.300 -0.002 0.000 0.850 93 R HN 0.015 nan 8.270 nan 0.000 0.433 94 R N -0.484 119.994 120.500 -0.035 0.000 2.426 94 R HA 0.274 4.614 4.340 -0.000 0.000 0.263 94 R C -0.185 176.086 176.300 -0.047 0.000 0.961 94 R CA 0.245 56.320 56.100 -0.041 0.000 1.086 94 R CB -0.061 30.206 30.300 -0.054 0.000 1.186 94 R HN 0.378 nan 8.270 nan 0.000 0.537 95 G N 1.207 109.979 108.800 -0.047 0.000 2.369 95 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.286 95 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.286 95 G C -0.368 174.489 174.900 -0.072 0.000 0.938 95 G CA 0.462 45.530 45.100 -0.053 0.000 1.271 95 G HN 0.258 nan 8.290 nan 0.000 0.488 96 L N 0.923 122.079 121.223 -0.112 0.000 2.415 96 L HA 0.547 4.887 4.340 -0.000 0.000 0.256 96 L C -1.982 174.806 176.870 -0.138 0.000 1.010 96 L CA -2.653 52.125 54.840 -0.103 0.000 0.826 96 L CB 2.860 44.865 42.059 -0.091 0.000 1.405 96 L HN 0.006 nan 8.230 nan 0.000 0.410 97 P HA -0.037 nan 4.420 nan 0.000 0.264 97 P C -0.129 177.108 177.300 -0.106 0.000 1.183 97 P CA 0.111 63.157 63.100 -0.090 0.000 0.763 97 P CB 0.867 32.542 31.700 -0.043 0.000 0.807 98 V N 3.456 123.296 119.914 -0.123 0.000 3.006 98 V HA 0.247 4.367 4.120 -0.000 0.000 0.357 98 V C 1.120 177.225 176.094 0.018 0.000 1.377 98 V CA 0.219 62.459 62.300 -0.100 0.000 1.198 98 V CB -0.823 30.866 31.823 -0.223 0.000 1.216 98 V HN 0.518 nan 8.190 nan 0.000 0.520 99 R N 1.023 121.541 120.500 0.030 0.000 2.782 99 R HA 0.412 4.752 4.340 -0.000 0.000 0.293 99 R C 1.109 177.439 176.300 0.050 0.000 1.333 99 R CA 0.118 56.246 56.100 0.047 0.000 1.479 99 R CB 1.039 31.352 30.300 0.022 0.000 1.306 99 R HN 0.429 nan 8.270 nan 0.000 0.654 100 G N 1.641 110.494 108.800 0.087 0.000 2.341 100 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.292 100 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.292 100 G C 0.126 175.049 174.900 0.037 0.000 1.021 100 G CA 0.573 45.709 45.100 0.060 0.000 0.905 100 G HN 0.426 nan 8.290 nan 0.000 0.508 101 Q N -1.257 118.567 119.800 0.039 0.000 2.177 101 Q HA 0.606 4.946 4.340 -0.000 0.000 0.183 101 Q C 0.905 176.917 176.000 0.021 0.000 1.040 101 Q CA -0.718 55.097 55.803 0.020 0.000 1.089 101 Q CB 0.805 29.548 28.738 0.008 0.000 1.130 101 Q HN 0.390 nan 8.270 nan 0.000 0.575 102 R N 0.026 120.533 120.500 0.010 0.000 2.312 102 R HA 0.218 4.558 4.340 -0.000 0.000 0.311 102 R C -0.042 176.262 176.300 0.006 0.000 1.004 102 R CA 0.288 56.393 56.100 0.008 0.000 0.902 102 R CB 0.708 31.010 30.300 0.003 0.000 1.073 102 R HN 0.889 nan 8.270 nan 0.000 0.457 103 T N 0.372 114.931 114.554 0.008 0.000 2.955 103 T HA 0.042 4.392 4.350 -0.000 0.000 0.251 103 T C 1.648 176.349 174.700 0.001 0.000 1.002 103 T CA -0.234 61.868 62.100 0.003 0.000 0.970 103 T CB -0.052 68.819 68.868 0.005 0.000 1.091 103 T HN 0.661 nan 8.240 nan 0.000 0.495 104 R N 2.030 122.532 120.500 0.004 0.000 2.139 104 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 104 R C 2.189 178.489 176.300 -0.000 0.000 1.145 104 R CA 2.365 58.467 56.100 0.002 0.000 0.976 104 R CB -0.440 29.862 30.300 0.003 0.000 0.866 104 R HN 0.617 nan 8.270 nan 0.000 0.449 105 T N -3.387 111.166 114.554 -0.001 0.000 3.085 105 T HA 0.230 4.580 4.350 -0.000 0.000 0.241 105 T C 1.206 175.904 174.700 -0.004 0.000 0.988 105 T CA -0.227 61.872 62.100 -0.002 0.000 1.117 105 T CB -0.003 68.864 68.868 -0.002 0.000 0.978 105 T HN 0.089 nan 8.240 nan 0.000 0.454 106 N N 1.527 120.224 118.700 -0.004 0.000 1.862 106 N HA 0.528 5.268 4.740 -0.000 0.000 0.179 106 N C 0.896 176.401 175.510 -0.008 0.000 1.263 106 N CA 0.691 53.737 53.050 -0.006 0.000 1.036 106 N CB -0.310 38.173 38.487 -0.007 0.000 1.292 106 N HN 0.567 nan 8.380 nan 0.000 0.382 107 A N 0.266 123.079 122.820 -0.011 0.000 2.869 107 A HA -0.196 4.124 4.320 -0.000 0.000 0.280 107 A C 0.939 178.514 177.584 -0.016 0.000 1.458 107 A CA 0.910 52.938 52.037 -0.015 0.000 0.776 107 A CB -1.671 17.319 19.000 -0.016 0.000 1.028 107 A HN 0.391 nan 8.150 nan 0.000 0.547 108 R N -0.530 119.962 120.500 -0.013 0.000 2.240 108 R HA 0.091 4.431 4.340 -0.000 0.000 0.203 108 R C 2.107 178.399 176.300 -0.013 0.000 1.011 108 R CA 1.666 57.758 56.100 -0.012 0.000 1.007 108 R CB -0.708 29.586 30.300 -0.010 0.000 0.911 108 R HN 0.710 nan 8.270 nan 0.000 0.468 109 T N 0.034 114.579 114.554 -0.016 0.000 2.732 109 T HA -0.037 4.313 4.350 -0.000 0.000 0.261 109 T C 1.614 176.303 174.700 -0.018 0.000 1.040 109 T CA 1.024 63.114 62.100 -0.016 0.000 1.145 109 T CB -0.032 68.825 68.868 -0.018 0.000 0.866 109 T HN 0.211 nan 8.240 nan 0.000 0.427 110 R N 0.925 121.410 120.500 -0.026 0.000 2.236 110 R HA 0.163 4.503 4.340 -0.000 0.000 0.208 110 R C 0.620 176.904 176.300 -0.027 0.000 1.036 110 R CA 0.598 56.678 56.100 -0.032 0.000 1.001 110 R CB 0.128 30.396 30.300 -0.052 0.000 0.896 110 R HN 0.383 nan 8.270 nan 0.000 0.464 111 K N -0.154 120.233 120.400 -0.022 0.000 2.211 111 K HA 0.358 4.678 4.320 -0.000 0.000 0.237 111 K C 0.142 176.735 176.600 -0.012 0.000 1.002 111 K CA -0.676 55.600 56.287 -0.018 0.000 0.885 111 K CB 1.289 33.779 32.500 -0.016 0.000 1.136 111 K HN -0.056 nan 8.250 nan 0.000 0.448 112 G N 1.392 110.186 108.800 -0.010 0.000 2.444 112 G HA2 0.269 4.229 3.960 -0.000 0.000 0.268 112 G HA3 0.269 4.229 3.960 -0.000 0.000 0.268 112 G C -2.439 172.457 174.900 -0.006 0.000 1.203 112 G CA -1.256 43.840 45.100 -0.007 0.000 0.835 112 G HN 0.249 nan 8.290 nan 0.000 0.543 113 P HA -0.073 nan 4.420 nan 0.000 0.257 113 P C 0.202 177.500 177.300 -0.004 0.000 1.153 113 P CA 0.207 63.304 63.100 -0.004 0.000 0.762 113 P CB 0.212 31.910 31.700 -0.003 0.000 0.743 114 R N 2.171 122.668 120.500 -0.004 0.000 4.048 114 R HA -0.213 4.127 4.340 -0.000 0.000 0.110 114 R C 0.047 176.345 176.300 -0.003 0.000 0.432 114 R CA 0.876 56.973 56.100 -0.004 0.000 0.770 114 R CB -0.574 29.724 30.300 -0.003 0.000 1.125 114 R HN 0.375 nan 8.270 nan 0.000 0.220 115 K N 2.608 123.006 120.400 -0.004 0.000 2.363 115 K HA 0.108 4.428 4.320 -0.000 0.000 0.240 115 K C 0.976 177.575 176.600 -0.003 0.000 1.169 115 K CA -0.005 56.280 56.287 -0.003 0.000 1.131 115 K CB 0.446 32.944 32.500 -0.003 0.000 1.771 115 K HN 0.388 nan 8.250 nan 0.000 0.380 116 T N -0.123 114.430 114.554 -0.002 0.000 2.684 116 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 116 T C 0.503 175.202 174.700 -0.002 0.000 1.032 116 T CA 1.403 63.502 62.100 -0.002 0.000 1.155 116 T CB -0.346 68.521 68.868 -0.002 0.000 0.857 116 T HN 0.318 nan 8.240 nan 0.000 0.457 117 V N 1.725 121.638 119.914 -0.001 0.000 5.741 117 V HA -0.110 4.010 4.120 -0.000 0.000 0.117 117 V C 0.427 176.520 176.094 -0.001 0.000 0.744 117 V CA 0.365 62.664 62.300 -0.001 0.000 0.488 117 V CB -2.328 29.494 31.823 -0.001 0.000 0.209 117 V HN 0.676 nan 8.190 nan 0.000 0.334 118 A N 2.561 125.381 122.820 -0.001 0.000 2.387 118 A HA 1.057 5.377 4.320 -0.000 0.000 0.303 118 A C 0.411 177.994 177.584 -0.001 0.000 1.145 118 A CA 0.012 52.049 52.037 -0.001 0.000 0.801 118 A CB 2.255 21.255 19.000 -0.001 0.000 1.342 118 A HN 1.303 nan 8.150 nan 0.000 0.440 119 G N -0.563 108.237 108.800 -0.001 0.000 2.793 119 G HA2 0.617 4.577 3.960 -0.000 0.000 0.248 119 G HA3 0.617 4.577 3.960 -0.000 0.000 0.248 119 G C -1.496 173.404 174.900 -0.000 0.000 1.198 119 G CA -0.403 44.697 45.100 -0.000 0.000 0.865 119 G HN 1.003 nan 8.290 nan 0.000 0.534 120 K N 0.245 120.645 120.400 -0.000 0.000 2.126 120 K HA -0.051 4.269 4.320 -0.000 0.000 1.039 120 K C -0.508 176.092 176.600 -0.000 0.000 0.889 120 K CA 0.083 56.370 56.287 -0.000 0.000 0.923 120 K CB -0.989 31.511 32.500 -0.000 0.000 3.423 120 K HN 0.800 nan 8.250 nan 0.000 0.118 121 K N 1.839 122.239 120.400 -0.000 0.000 2.155 121 K HA 0.389 4.709 4.320 -0.000 0.000 0.237 121 K C 1.026 177.626 176.600 -0.000 0.000 1.040 121 K CA -0.689 55.597 56.287 -0.000 0.000 0.912 121 K CB 0.696 33.196 32.500 -0.000 0.000 1.137 121 K HN 0.268 nan 8.250 nan 0.000 0.498 122 K N -0.413 119.987 120.400 -0.000 0.000 2.673 122 K HA 0.576 4.896 4.320 -0.000 0.000 0.299 122 K C -0.938 175.662 176.600 -0.000 0.000 0.969 122 K CA -0.641 55.646 56.287 -0.000 0.000 1.151 122 K CB 0.332 32.832 32.500 -0.000 0.000 3.456 122 K HN 0.592 nan 8.250 nan 0.000 1.144 123 A N 2.046 124.866 122.820 -0.000 0.000 2.427 123 A HA 0.586 4.906 4.320 -0.000 0.000 0.298 123 A C -1.890 175.693 177.584 -0.000 0.000 1.036 123 A CA -0.868 51.169 52.037 -0.000 0.000 0.701 123 A CB 0.736 19.735 19.000 -0.000 0.000 1.250 123 A HN 0.539 nan 8.150 nan 0.000 0.412 124 P HA 0.266 nan 4.420 nan 0.000 0.200 124 P C 0.200 177.500 177.300 -0.000 0.000 1.072 124 P CA -0.071 63.028 63.100 -0.000 0.000 0.721 124 P CB -0.012 31.688 31.700 -0.000 0.000 0.730 125 R N 0.000 120.500 120.500 -0.000 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 125 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535