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 3bbx_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE KAEAAAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 R N -0.518 119.932 120.500 -0.084 0.000 1.986 2 R HA 0.447 4.787 4.340 0.000 0.000 0.208 2 R C -0.121 176.046 176.300 -0.221 0.000 1.376 2 R CA 0.818 56.831 56.100 -0.146 0.000 1.075 2 R CB 0.214 30.486 30.300 -0.047 0.000 0.925 2 R HN 0.581 nan 8.270 nan 0.000 0.475 3 H N -0.204 118.870 119.070 0.006 0.000 3.288 3 H HA 0.200 4.756 4.556 0.000 0.000 0.337 3 H C -1.520 173.812 175.328 0.006 0.000 1.363 3 H CA -0.704 55.347 56.048 0.006 0.000 1.641 3 H CB 0.954 30.719 29.762 0.005 0.000 2.077 3 H HN 0.160 nan 8.280 nan 0.000 0.522 4 R N 1.515 122.102 120.500 0.146 0.000 3.337 4 R HA -0.193 4.147 4.340 0.000 0.000 0.490 4 R C -1.102 175.229 176.300 0.052 0.000 0.830 4 R CA 0.415 56.561 56.100 0.076 0.000 1.485 4 R CB -0.018 30.312 30.300 0.051 0.000 2.108 4 R HN 0.572 nan 8.270 nan 0.000 0.519 5 K N 2.004 122.426 120.400 0.037 0.000 2.296 5 K HA -0.046 4.274 4.320 0.000 0.000 0.247 5 K C -1.078 175.537 176.600 0.025 0.000 1.301 5 K CA 1.719 58.023 56.287 0.028 0.000 1.281 5 K CB -0.448 32.065 32.500 0.022 0.000 0.738 5 K HN 0.609 nan 8.250 nan 0.000 0.524 6 S N 1.254 116.969 115.700 0.024 0.000 2.615 6 S HA 0.909 5.379 4.470 0.000 0.000 0.269 6 S C -0.182 174.432 174.600 0.022 0.000 1.161 6 S CA -0.640 57.573 58.200 0.022 0.000 0.817 6 S CB 1.920 65.135 63.200 0.024 0.000 1.131 6 S HN 0.840 nan 8.310 nan 0.000 0.467 7 G N -0.182 108.632 108.800 0.023 0.000 2.343 7 G HA2 0.501 4.461 3.960 0.000 0.000 0.289 7 G HA3 0.501 4.461 3.960 0.000 0.000 0.289 7 G C -1.858 173.061 174.900 0.031 0.000 1.295 7 G CA -0.718 44.398 45.100 0.026 0.000 0.869 7 G HN 1.177 nan 8.290 nan 0.000 0.522 8 R N -0.540 119.984 120.500 0.039 0.000 2.297 8 R HA -0.053 4.287 4.340 0.000 0.000 0.350 8 R C -0.237 176.114 176.300 0.084 0.000 1.017 8 R CA 1.146 57.279 56.100 0.056 0.000 0.626 8 R CB -2.397 27.926 30.300 0.038 0.000 1.984 8 R HN 1.763 nan 8.270 nan 0.000 0.451 9 Q N 0.108 119.964 119.800 0.093 0.000 2.776 9 Q HA 0.769 5.109 4.340 0.000 0.000 0.289 9 Q C -1.304 174.741 176.000 0.076 0.000 0.912 9 Q CA -1.357 54.502 55.803 0.093 0.000 0.789 9 Q CB 1.811 30.585 28.738 0.060 0.000 1.498 9 Q HN 0.282 nan 8.270 nan 0.000 0.408 10 L N -1.845 119.409 121.223 0.052 0.000 2.540 10 L HA 0.612 4.952 4.340 0.000 0.000 0.256 10 L C -1.373 175.494 176.870 -0.005 0.000 1.001 10 L CA -1.365 53.486 54.840 0.019 0.000 0.843 10 L CB 1.449 43.512 42.059 0.006 0.000 1.436 10 L HN 0.589 nan 8.230 nan 0.000 0.410 11 N N 1.737 120.428 118.700 -0.016 0.000 2.348 11 N HA 0.307 5.047 4.740 0.000 0.000 0.286 11 N C -0.415 175.073 175.510 -0.036 0.000 1.371 11 N CA 0.338 53.374 53.050 -0.023 0.000 0.966 11 N CB -0.203 38.268 38.487 -0.028 0.000 1.356 11 N HN 0.637 nan 8.380 nan 0.000 0.490 12 R N 0.918 121.403 120.500 -0.025 0.000 2.774 12 R HA 0.255 4.595 4.340 0.000 0.000 0.279 12 R C -1.660 174.640 176.300 -0.000 0.000 1.022 12 R CA -0.833 55.249 56.100 -0.030 0.000 0.855 12 R CB 0.888 31.158 30.300 -0.050 0.000 1.279 12 R HN 0.379 nan 8.270 nan 0.000 0.485 13 N N -0.546 118.163 118.700 0.014 0.000 2.472 13 N HA 0.187 4.927 4.740 0.000 0.000 0.277 13 N C -0.086 175.488 175.510 0.107 0.000 1.081 13 N CA 0.165 53.254 53.050 0.066 0.000 0.973 13 N CB 1.582 40.127 38.487 0.097 0.000 1.105 13 N HN 0.457 nan 8.380 nan 0.000 0.470 14 S N 0.058 115.811 115.700 0.088 0.000 2.607 14 S HA -0.015 4.455 4.470 0.000 0.000 0.224 14 S C 1.427 176.075 174.600 0.079 0.000 0.969 14 S CA 0.261 58.509 58.200 0.081 0.000 0.927 14 S CB 0.056 63.293 63.200 0.062 0.000 0.772 14 S HN 0.502 nan 8.310 nan 0.000 0.533 15 S N 0.477 116.250 115.700 0.122 0.000 2.446 15 S HA 0.037 4.507 4.470 0.000 0.000 0.225 15 S C 1.157 175.717 174.600 -0.067 0.000 1.016 15 S CA 0.698 58.939 58.200 0.069 0.000 0.943 15 S CB -0.043 63.258 63.200 0.167 0.000 0.786 15 S HN 0.588 nan 8.310 nan 0.000 0.508 16 H N 0.012 119.087 119.070 0.009 0.000 2.750 16 H HA 0.357 4.913 4.556 0.000 0.000 0.263 16 H C 1.842 177.173 175.328 0.004 0.000 0.964 16 H CA 0.020 56.069 56.048 0.003 0.000 1.205 16 H CB 0.016 29.771 29.762 -0.013 0.000 1.454 16 H HN 0.077 nan 8.280 nan 0.000 0.503 17 R N 1.115 121.680 120.500 0.108 0.000 2.153 17 R HA -0.241 4.099 4.340 0.000 0.000 0.252 17 R C 1.558 177.938 176.300 0.134 0.000 1.158 17 R CA 1.846 57.998 56.100 0.086 0.000 0.975 17 R CB 0.022 30.400 30.300 0.129 0.000 0.871 17 R HN 0.513 nan 8.270 nan 0.000 0.450 18 Q N -0.884 118.976 119.800 0.101 0.000 2.077 18 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 18 Q C 2.095 178.154 176.000 0.099 0.000 0.989 18 Q CA 1.970 57.831 55.803 0.097 0.000 0.853 18 Q CB -0.177 28.581 28.738 0.033 0.000 0.907 18 Q HN 0.422 nan 8.270 nan 0.000 0.418 19 A N 1.042 123.893 122.820 0.052 0.000 1.843 19 A HA -0.102 4.218 4.320 0.000 0.000 0.213 19 A C 2.028 179.641 177.584 0.049 0.000 1.202 19 A CA 1.054 53.118 52.037 0.044 0.000 0.607 19 A CB -0.381 18.632 19.000 0.021 0.000 0.847 19 A HN 0.255 nan 8.150 nan 0.000 0.445 20 M N -1.583 118.020 119.600 0.005 0.000 2.617 20 M HA -0.068 4.412 4.480 0.000 0.000 0.258 20 M C 1.176 177.393 176.300 -0.139 0.000 1.067 20 M CA 1.361 56.602 55.300 -0.097 0.000 1.057 20 M CB -1.140 31.345 32.600 -0.192 0.000 1.397 20 M HN 0.566 nan 8.290 nan 0.000 0.499 21 F N -0.413 119.544 119.950 0.011 0.000 2.778 21 F HA 0.075 4.602 4.527 0.000 0.000 0.314 21 F C 2.340 178.140 175.800 -0.001 0.000 1.073 21 F CA -0.352 57.651 58.000 0.005 0.000 1.218 21 F CB 0.338 39.342 39.000 0.007 0.000 1.037 21 F HN 0.090 nan 8.300 nan 0.000 0.594 22 R N 0.329 120.944 120.500 0.192 0.000 2.066 22 R HA 0.013 4.353 4.340 0.000 0.000 0.224 22 R C 1.488 177.834 176.300 0.076 0.000 1.122 22 R CA 1.365 57.528 56.100 0.104 0.000 0.974 22 R CB -0.777 29.566 30.300 0.071 0.000 0.871 22 R HN 0.012 nan 8.270 nan 0.000 0.435 23 N N 1.318 120.057 118.700 0.066 0.000 2.061 23 N HA -0.254 4.486 4.740 0.000 0.000 0.193 23 N C 1.828 177.363 175.510 0.043 0.000 1.030 23 N CA 2.109 55.185 53.050 0.044 0.000 0.856 23 N CB -0.321 38.184 38.487 0.030 0.000 1.023 23 N HN 0.348 nan 8.380 nan 0.000 0.424 24 M N 0.868 120.507 119.600 0.066 0.000 2.149 24 M HA -0.102 4.378 4.480 0.000 0.000 0.261 24 M C 1.963 178.296 176.300 0.055 0.000 1.064 24 M CA 1.561 56.901 55.300 0.066 0.000 1.102 24 M CB 0.012 32.690 32.600 0.130 0.000 1.369 24 M HN 0.170 nan 8.290 nan 0.000 0.408 25 A N -0.039 122.821 122.820 0.066 0.000 1.898 25 A HA 0.006 4.326 4.320 0.000 0.000 0.216 25 A C 2.250 179.833 177.584 -0.002 0.000 1.181 25 A CA 1.588 53.637 52.037 0.019 0.000 0.620 25 A CB -1.594 17.413 19.000 0.011 0.000 0.819 25 A HN 0.634 nan 8.150 nan 0.000 0.442 26 G N -0.978 107.830 108.800 0.013 0.000 2.598 26 G HA2 -0.026 3.934 3.960 0.000 0.000 0.215 26 G HA3 -0.026 3.934 3.960 0.000 0.000 0.215 26 G C 1.691 176.601 174.900 0.017 0.000 1.131 26 G CA 1.306 46.412 45.100 0.010 0.000 0.785 26 G HN 0.588 nan 8.290 nan 0.000 0.539 27 S N 0.049 115.755 115.700 0.010 0.000 2.362 27 S HA -0.029 4.441 4.470 0.000 0.000 0.221 27 S C 2.391 177.006 174.600 0.026 0.000 1.032 27 S CA 0.801 59.005 58.200 0.006 0.000 0.973 27 S CB -0.181 62.979 63.200 -0.067 0.000 0.849 27 S HN 0.144 nan 8.310 nan 0.000 0.465 28 L N 1.761 122.973 121.223 -0.019 0.000 2.043 28 L HA -0.097 4.243 4.340 0.000 0.000 0.212 28 L C 2.586 179.437 176.870 -0.031 0.000 1.075 28 L CA 1.420 56.236 54.840 -0.040 0.000 0.752 28 L CB -1.052 40.955 42.059 -0.086 0.000 0.891 28 L HN 0.210 nan 8.230 nan 0.000 0.432 29 V N -0.769 119.122 119.914 -0.039 0.000 2.427 29 V HA -0.265 3.855 4.120 0.000 0.000 0.248 29 V C 2.700 178.787 176.094 -0.012 0.000 1.051 29 V CA 1.775 64.044 62.300 -0.051 0.000 1.048 29 V CB -0.663 31.128 31.823 -0.054 0.000 0.666 29 V HN 0.408 nan 8.190 nan 0.000 0.456 30 R N -1.587 118.952 120.500 0.065 0.000 2.081 30 R HA -0.106 4.234 4.340 0.000 0.000 0.235 30 R C 1.673 177.970 176.300 -0.006 0.000 1.131 30 R CA 1.515 57.669 56.100 0.089 0.000 0.960 30 R CB 0.029 30.495 30.300 0.277 0.000 0.856 30 R HN 0.661 nan 8.270 nan 0.000 0.436 31 H N -2.709 116.325 119.070 -0.059 0.000 4.756 31 H HA 0.330 4.886 4.556 0.000 0.000 0.239 31 H C 0.686 175.964 175.328 -0.084 0.000 1.372 31 H CA 0.086 56.096 56.048 -0.064 0.000 0.781 31 H CB 0.161 29.888 29.762 -0.058 0.000 1.367 31 H HN -0.008 nan 8.280 nan 0.000 0.487 32 E N -0.170 120.075 120.200 0.075 0.000 3.151 32 E HA 0.096 4.446 4.350 0.000 0.000 0.246 32 E C -0.609 175.928 176.600 -0.105 0.000 1.150 32 E CA 0.193 56.566 56.400 -0.044 0.000 1.806 32 E CB 0.890 30.553 29.700 -0.062 0.000 2.295 32 E HN 0.312 nan 8.360 nan 0.000 1.000 33 I N 2.223 122.710 120.570 -0.137 0.000 2.493 33 I HA 0.497 4.667 4.170 0.000 0.000 0.298 33 I C -0.387 175.642 176.117 -0.147 0.000 0.998 33 I CA -1.198 59.950 61.300 -0.254 0.000 1.137 33 I CB 1.642 39.326 38.000 -0.527 0.000 1.310 33 I HN 0.127 nan 8.210 nan 0.000 0.445 34 I N 2.817 123.341 120.570 -0.076 0.000 2.586 34 I HA 0.325 4.495 4.170 0.000 0.000 0.281 34 I C -0.383 175.793 176.117 0.097 0.000 1.145 34 I CA -0.842 60.452 61.300 -0.010 0.000 1.073 34 I CB 1.336 39.311 38.000 -0.042 0.000 1.238 34 I HN 0.721 nan 8.210 nan 0.000 0.461 35 K N 3.196 123.683 120.400 0.145 0.000 2.436 35 K HA 0.316 4.636 4.320 0.000 0.000 0.282 35 K C -0.034 176.618 176.600 0.087 0.000 1.044 35 K CA 0.167 56.551 56.287 0.162 0.000 1.028 35 K CB 0.738 33.317 32.500 0.132 0.000 0.919 35 K HN 0.711 nan 8.250 nan 0.000 0.474 36 T N 2.206 116.810 114.554 0.083 0.000 3.901 36 T HA 0.051 4.401 4.350 0.000 0.000 0.222 36 T C -0.983 173.754 174.700 0.062 0.000 0.853 36 T CA 0.285 62.420 62.100 0.060 0.000 1.576 36 T CB -0.734 68.171 68.868 0.061 0.000 0.787 36 T HN 1.109 nan 8.240 nan 0.000 0.612 37 T N 0.485 115.066 114.554 0.046 0.000 0.541 37 T HA -0.199 4.151 4.350 0.000 0.000 0.774 37 T C 1.073 175.805 174.700 0.054 0.000 0.992 37 T CA 0.488 62.613 62.100 0.040 0.000 4.077 37 T CB -1.086 67.800 68.868 0.029 0.000 2.303 37 T HN 0.494 nan 8.240 nan 0.000 0.398 38 L N 2.747 123.996 121.223 0.043 0.000 2.083 38 L HA 0.000 4.340 4.340 0.000 0.000 0.209 38 L C -0.124 176.782 176.870 0.060 0.000 1.083 38 L CA 1.760 56.627 54.840 0.046 0.000 0.752 38 L CB -1.432 40.647 42.059 0.035 0.000 0.899 38 L HN 0.564 nan 8.230 nan 0.000 0.433 39 P HA -0.183 nan 4.420 nan 0.000 0.210 39 P C 1.393 178.783 177.300 0.150 0.000 1.189 39 P CA 1.343 64.494 63.100 0.086 0.000 0.920 39 P CB 0.062 31.801 31.700 0.065 0.000 0.782 40 K N -0.712 119.792 120.400 0.173 0.000 2.160 40 K HA -0.167 4.153 4.320 0.000 0.000 0.206 40 K C 1.990 178.754 176.600 0.272 0.000 1.047 40 K CA 1.749 58.229 56.287 0.321 0.000 0.930 40 K CB -0.806 31.805 32.500 0.183 0.000 0.720 40 K HN 0.050 nan 8.250 nan 0.000 0.450 41 A N 0.982 123.890 122.820 0.147 0.000 1.826 41 A HA -0.173 4.147 4.320 0.000 0.000 0.214 41 A C 1.926 179.543 177.584 0.054 0.000 1.212 41 A CA 1.567 53.661 52.037 0.096 0.000 0.605 41 A CB -0.529 18.520 19.000 0.083 0.000 0.861 41 A HN 0.192 nan 8.150 nan 0.000 0.447 42 K N -0.669 119.762 120.400 0.052 0.000 2.362 42 K HA -0.220 4.100 4.320 0.000 0.000 0.202 42 K C 1.756 178.355 176.600 -0.001 0.000 1.045 42 K CA 1.762 58.065 56.287 0.028 0.000 0.936 42 K CB -0.022 32.498 32.500 0.034 0.000 0.747 42 K HN 0.595 nan 8.250 nan 0.000 0.467 43 E N -0.456 119.743 120.200 -0.002 0.000 2.340 43 E HA -0.036 4.314 4.350 0.000 0.000 0.198 43 E C 1.555 177.953 176.600 -0.337 0.000 0.961 43 E CA -0.009 56.323 56.400 -0.114 0.000 0.905 43 E CB 0.053 29.760 29.700 0.012 0.000 0.884 43 E HN 0.130 nan 8.360 nan 0.000 0.491 44 L N 2.201 123.287 121.223 -0.229 0.000 1.989 44 L HA -0.197 4.143 4.340 0.000 0.000 0.211 44 L C 2.260 179.008 176.870 -0.203 0.000 1.071 44 L CA 2.116 56.802 54.840 -0.256 0.000 0.749 44 L CB -0.752 41.290 42.059 -0.029 0.000 0.890 44 L HN 0.182 nan 8.230 nan 0.000 0.431 45 R N 0.591 121.023 120.500 -0.115 0.000 2.226 45 R HA -0.222 4.118 4.340 0.000 0.000 0.246 45 R C 1.858 178.105 176.300 -0.089 0.000 1.161 45 R CA 1.864 57.914 56.100 -0.083 0.000 0.997 45 R CB -1.228 29.049 30.300 -0.038 0.000 0.870 45 R HN 0.480 nan 8.270 nan 0.000 0.465 46 R N 1.075 121.499 120.500 -0.126 0.000 2.280 46 R HA 0.013 4.353 4.340 0.000 0.000 0.207 46 R C 2.125 178.360 176.300 -0.107 0.000 1.043 46 R CA 1.030 57.068 56.100 -0.104 0.000 1.006 46 R CB 0.015 30.245 30.300 -0.115 0.000 0.885 46 R HN 0.355 nan 8.270 nan 0.000 0.467 47 V N -4.163 115.667 119.914 -0.139 0.000 3.379 47 V HA 0.082 4.202 4.120 0.000 0.000 0.249 47 V C 1.788 177.838 176.094 -0.073 0.000 1.184 47 V CA 0.156 62.392 62.300 -0.106 0.000 1.106 47 V CB 0.072 31.815 31.823 -0.132 0.000 0.826 47 V HN -0.034 nan 8.190 nan 0.000 0.465 48 V N 1.028 120.890 119.914 -0.087 0.000 2.256 48 V HA -0.084 4.036 4.120 0.000 0.000 0.240 48 V C 2.655 178.702 176.094 -0.078 0.000 1.036 48 V CA 2.187 64.433 62.300 -0.090 0.000 1.008 48 V CB -1.107 30.645 31.823 -0.118 0.000 0.648 48 V HN 0.502 nan 8.190 nan 0.000 0.453 49 E N 0.857 121.025 120.200 -0.054 0.000 2.038 49 E HA -0.186 4.164 4.350 0.000 0.000 0.195 49 E C -0.110 176.513 176.600 0.038 0.000 1.000 49 E CA 1.795 58.206 56.400 0.017 0.000 0.803 49 E CB -1.379 28.359 29.700 0.064 0.000 0.750 49 E HN 0.500 nan 8.360 nan 0.000 0.448 50 P HA -0.141 nan 4.420 nan 0.000 0.219 50 P C 0.996 178.307 177.300 0.019 0.000 1.146 50 P CA 1.014 64.125 63.100 0.018 0.000 0.808 50 P CB 0.124 31.823 31.700 -0.002 0.000 0.779 51 L N -1.907 119.320 121.223 0.006 0.000 2.509 51 L HA 0.013 4.353 4.340 0.000 0.000 0.222 51 L C 1.958 178.843 176.870 0.025 0.000 1.123 51 L CA 0.858 55.704 54.840 0.010 0.000 0.856 51 L CB -0.589 41.468 42.059 -0.005 0.000 0.985 51 L HN -0.052 nan 8.230 nan 0.000 0.456 52 I N -0.418 120.172 120.570 0.032 0.000 2.333 52 I HA -0.188 3.982 4.170 0.000 0.000 0.246 52 I C 2.484 178.671 176.117 0.117 0.000 1.106 52 I CA 1.654 62.995 61.300 0.069 0.000 1.411 52 I CB -1.391 36.667 38.000 0.097 0.000 1.082 52 I HN 0.379 nan 8.210 nan 0.000 0.420 53 T N 0.139 114.758 114.554 0.108 0.000 2.869 53 T HA -0.172 4.178 4.350 0.000 0.000 0.270 53 T C 1.270 176.015 174.700 0.074 0.000 1.082 53 T CA 0.659 62.817 62.100 0.096 0.000 1.123 53 T CB -0.901 68.010 68.868 0.072 0.000 0.856 53 T HN 0.105 nan 8.240 nan 0.000 0.499 54 L N 1.321 122.583 121.223 0.065 0.000 2.697 54 L HA 0.445 4.785 4.340 0.000 0.000 0.239 54 L C 1.563 178.478 176.870 0.075 0.000 1.430 54 L CA 0.142 55.014 54.840 0.053 0.000 1.193 54 L CB -0.912 41.172 42.059 0.042 0.000 1.516 54 L HN 0.367 nan 8.230 nan 0.000 0.439 55 A N -0.678 122.190 122.820 0.080 0.000 2.010 55 A HA 0.111 4.431 4.320 0.000 0.000 0.210 55 A C 2.109 179.731 177.584 0.064 0.000 1.479 55 A CA -0.078 52.016 52.037 0.096 0.000 0.748 55 A CB -0.094 18.971 19.000 0.108 0.000 1.125 55 A HN 0.221 nan 8.150 nan 0.000 0.522 56 K N 0.234 120.662 120.400 0.047 0.000 2.184 56 K HA -0.239 4.081 4.320 0.000 0.000 0.210 56 K C 2.109 178.717 176.600 0.013 0.000 1.048 56 K CA 2.143 58.446 56.287 0.027 0.000 0.931 56 K CB -0.904 31.607 32.500 0.018 0.000 0.718 56 K HN 0.624 nan 8.250 nan 0.000 0.465 57 T N -0.122 114.435 114.554 0.005 0.000 2.668 57 T HA -0.174 4.176 4.350 0.000 0.000 0.258 57 T C 0.750 175.424 174.700 -0.043 0.000 1.051 57 T CA 1.479 63.566 62.100 -0.021 0.000 1.155 57 T CB -0.200 68.649 68.868 -0.032 0.000 0.864 57 T HN 0.370 nan 8.240 nan 0.000 0.413 58 D N 1.202 121.569 120.400 -0.055 0.000 2.701 58 D HA -0.151 4.489 4.640 0.000 0.000 0.235 58 D C 0.274 176.445 176.300 -0.216 0.000 1.155 58 D CA 0.835 54.760 54.000 -0.125 0.000 0.649 58 D CB -1.073 39.722 40.800 -0.009 0.000 1.050 58 D HN 0.684 nan 8.370 nan 0.000 0.425 59 S N -2.679 112.894 115.700 -0.212 0.000 4.205 59 S HA 0.412 4.882 4.470 0.000 0.000 0.268 59 S C 1.636 176.118 174.600 -0.196 0.000 1.082 59 S CA 0.139 58.225 58.200 -0.190 0.000 1.431 59 S CB 0.669 63.803 63.200 -0.109 0.000 1.370 59 S HN 0.176 nan 8.310 nan 0.000 0.740 60 V N 0.736 120.572 119.914 -0.130 0.000 2.358 60 V HA 0.133 4.253 4.120 0.000 0.000 0.246 60 V C 2.822 178.855 176.094 -0.101 0.000 1.047 60 V CA 1.843 64.077 62.300 -0.111 0.000 1.035 60 V CB -2.165 29.616 31.823 -0.071 0.000 0.658 60 V HN 0.963 nan 8.190 nan 0.000 0.452 61 A N 1.633 124.404 122.820 -0.082 0.000 1.859 61 A HA -0.331 3.989 4.320 0.000 0.000 0.217 61 A C 2.342 179.888 177.584 -0.063 0.000 1.198 61 A CA 2.438 54.440 52.037 -0.059 0.000 0.629 61 A CB -1.191 17.784 19.000 -0.042 0.000 0.830 61 A HN 0.656 nan 8.150 nan 0.000 0.446 62 N N -0.172 118.478 118.700 -0.084 0.000 2.137 62 N HA -0.190 4.550 4.740 0.000 0.000 0.190 62 N C 0.955 176.422 175.510 -0.071 0.000 1.017 62 N CA 1.267 54.281 53.050 -0.062 0.000 0.859 62 N CB -0.220 38.215 38.487 -0.088 0.000 1.002 62 N HN 0.218 nan 8.380 nan 0.000 0.428 63 R N 0.799 121.214 120.500 -0.141 0.000 2.849 63 R HA 0.087 4.427 4.340 0.000 0.000 0.238 63 R C 1.209 177.447 176.300 -0.104 0.000 1.403 63 R CA -0.059 55.953 56.100 -0.146 0.000 1.303 63 R CB -0.302 29.868 30.300 -0.217 0.000 1.191 63 R HN 0.183 nan 8.270 nan 0.000 0.533 64 R N -0.064 120.398 120.500 -0.062 0.000 2.235 64 R HA 0.080 4.420 4.340 0.000 0.000 0.213 64 R C -0.469 175.814 176.300 -0.028 0.000 1.059 64 R CA 0.936 57.013 56.100 -0.038 0.000 0.997 64 R CB 0.192 30.479 30.300 -0.022 0.000 0.884 64 R HN 0.069 nan 8.270 nan 0.000 0.462 65 L N -0.767 120.436 121.223 -0.034 0.000 2.620 65 L HA 0.500 4.840 4.340 0.000 0.000 0.261 65 L C -0.575 176.277 176.870 -0.031 0.000 0.978 65 L CA 0.008 54.837 54.840 -0.017 0.000 0.897 65 L CB 1.344 43.406 42.059 0.005 0.000 1.207 65 L HN 0.075 nan 8.230 nan 0.000 0.425 66 A N 3.067 125.842 122.820 -0.075 0.000 1.786 66 A HA 0.316 4.636 4.320 0.000 0.000 0.208 66 A C 1.203 178.794 177.584 0.012 0.000 1.787 66 A CA 0.133 52.105 52.037 -0.108 0.000 1.125 66 A CB -0.192 18.613 19.000 -0.325 0.000 1.082 66 A HN 0.414 nan 8.150 nan 0.000 0.534 67 F N 0.740 120.707 119.950 0.030 0.000 2.771 67 F HA 0.188 4.715 4.527 0.000 0.000 0.299 67 F C 2.131 177.941 175.800 0.017 0.000 1.177 67 F CA 0.383 58.396 58.000 0.022 0.000 1.450 67 F CB 0.302 39.312 39.000 0.017 0.000 1.114 67 F HN 0.393 nan 8.300 nan 0.000 0.587 68 A N -0.183 122.742 122.820 0.174 0.000 2.016 68 A HA 0.149 4.469 4.320 0.000 0.000 0.202 68 A C 1.963 179.589 177.584 0.070 0.000 1.632 68 A CA -0.214 51.885 52.037 0.104 0.000 0.891 68 A CB -0.017 19.031 19.000 0.079 0.000 1.103 68 A HN -0.014 nan 8.150 nan 0.000 0.547 69 R N 0.469 121.003 120.500 0.056 0.000 2.339 69 R HA 0.013 4.353 4.340 0.000 0.000 0.199 69 R C -0.447 175.881 176.300 0.047 0.000 1.018 69 R CA 1.158 57.283 56.100 0.043 0.000 1.036 69 R CB -0.522 29.797 30.300 0.032 0.000 0.899 69 R HN 0.503 nan 8.270 nan 0.000 0.473 70 T N -1.643 112.948 114.554 0.062 0.000 3.709 70 T HA 0.112 4.462 4.350 0.000 0.000 0.378 70 T C 0.508 175.259 174.700 0.086 0.000 1.352 70 T CA -0.644 61.493 62.100 0.061 0.000 1.144 70 T CB 1.176 70.075 68.868 0.052 0.000 1.289 70 T HN 0.200 nan 8.240 nan 0.000 0.476 71 R N 2.401 122.944 120.500 0.072 0.000 2.113 71 R HA -0.105 4.235 4.340 0.000 0.000 0.244 71 R C 0.377 176.741 176.300 0.107 0.000 1.142 71 R CA 1.922 58.068 56.100 0.076 0.000 0.953 71 R CB -0.028 30.300 30.300 0.047 0.000 0.860 71 R HN 0.648 nan 8.270 nan 0.000 0.438 72 D N -0.832 119.622 120.400 0.090 0.000 2.193 72 D HA 0.073 4.713 4.640 0.000 0.000 0.249 72 D C -0.524 175.839 176.300 0.105 0.000 1.034 72 D CA -0.269 53.791 54.000 0.100 0.000 0.902 72 D CB 0.955 41.793 40.800 0.062 0.000 1.182 72 D HN 0.217 nan 8.370 nan 0.000 0.436 73 N N 2.130 120.905 118.700 0.125 0.000 2.413 73 N HA -0.029 4.711 4.740 0.000 0.000 0.207 73 N C 0.760 176.292 175.510 0.036 0.000 1.206 73 N CA -0.078 53.021 53.050 0.081 0.000 0.832 73 N CB 0.698 39.232 38.487 0.078 0.000 1.037 73 N HN 0.461 nan 8.380 nan 0.000 0.467 74 E N 1.667 121.883 120.200 0.027 0.000 2.000 74 E HA -0.204 4.146 4.350 0.000 0.000 0.199 74 E C 1.903 178.482 176.600 -0.034 0.000 1.011 74 E CA 0.772 57.168 56.400 -0.007 0.000 0.836 74 E CB -0.056 29.644 29.700 0.001 0.000 0.778 74 E HN 0.269 nan 8.360 nan 0.000 0.462 75 I N 1.645 122.206 120.570 -0.015 0.000 2.185 75 I HA -0.229 3.941 4.170 0.000 0.000 0.246 75 I C 2.531 178.625 176.117 -0.038 0.000 1.088 75 I CA 1.280 62.566 61.300 -0.024 0.000 1.347 75 I CB -0.511 37.489 38.000 -0.001 0.000 1.041 75 I HN 0.039 nan 8.210 nan 0.000 0.415 76 V N 1.260 121.168 119.914 -0.010 0.000 2.358 76 V HA -0.194 3.926 4.120 0.000 0.000 0.246 76 V C 2.679 178.747 176.094 -0.043 0.000 1.047 76 V CA 2.031 64.347 62.300 0.026 0.000 1.035 76 V CB -0.638 31.225 31.823 0.067 0.000 0.658 76 V HN 0.499 nan 8.190 nan 0.000 0.452 77 A N 0.130 122.869 122.820 -0.135 0.000 1.933 77 A HA -0.233 4.087 4.320 0.000 0.000 0.218 77 A C 2.184 179.392 177.584 -0.626 0.000 1.175 77 A CA 2.163 53.898 52.037 -0.504 0.000 0.628 77 A CB -0.646 18.215 19.000 -0.232 0.000 0.814 77 A HN 0.635 nan 8.150 nan 0.000 0.444 78 K N -0.060 120.157 120.400 -0.304 0.000 2.283 78 K HA 0.029 4.349 4.320 0.000 0.000 0.202 78 K C 1.523 177.995 176.600 -0.214 0.000 1.048 78 K CA 1.021 57.172 56.287 -0.228 0.000 0.948 78 K CB -0.435 31.987 32.500 -0.130 0.000 0.742 78 K HN 0.491 nan 8.250 nan 0.000 0.458 79 L N -0.148 120.957 121.223 -0.198 0.000 1.982 79 L HA -0.007 4.333 4.340 0.000 0.000 0.206 79 L C 2.083 178.926 176.870 -0.044 0.000 1.078 79 L CA 1.272 56.064 54.840 -0.079 0.000 0.749 79 L CB -0.725 41.342 42.059 0.013 0.000 0.894 79 L HN 0.272 nan 8.230 nan 0.000 0.436 80 F N -0.652 119.297 119.950 -0.001 0.000 2.722 80 F HA -0.021 4.506 4.527 0.000 0.000 0.298 80 F C 1.454 177.258 175.800 0.007 0.000 1.175 80 F CA 0.809 58.811 58.000 0.003 0.000 1.462 80 F CB -1.147 37.847 39.000 -0.009 0.000 1.111 80 F HN 0.125 nan 8.300 nan 0.000 0.592 81 N N -0.536 117.978 118.700 -0.309 0.000 2.460 81 N HA 0.072 4.812 4.740 0.000 0.000 0.193 81 N C 1.223 176.680 175.510 -0.087 0.000 1.080 81 N CA 0.503 53.434 53.050 -0.198 0.000 0.869 81 N CB 0.342 38.615 38.487 -0.356 0.000 1.201 81 N HN 0.344 nan 8.380 nan 0.000 0.457 82 E N 0.149 120.294 120.200 -0.092 0.000 2.625 82 E HA 0.166 4.516 4.350 0.000 0.000 0.185 82 E C 1.227 177.839 176.600 0.020 0.000 1.085 82 E CA -0.140 56.240 56.400 -0.034 0.000 1.137 82 E CB 0.118 29.784 29.700 -0.057 0.000 1.687 82 E HN -0.069 nan 8.360 nan 0.000 0.512 83 L N 1.602 122.831 121.223 0.010 0.000 2.051 83 L HA -0.183 4.157 4.340 0.000 0.000 0.214 83 L C 2.339 179.299 176.870 0.149 0.000 1.076 83 L CA 2.176 57.055 54.840 0.065 0.000 0.758 83 L CB -0.972 41.078 42.059 -0.015 0.000 0.890 83 L HN 0.317 nan 8.230 nan 0.000 0.433 84 G N 0.153 109.021 108.800 0.113 0.000 2.514 84 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 84 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 84 G C -0.520 174.467 174.900 0.144 0.000 1.198 84 G CA 1.094 46.280 45.100 0.145 0.000 0.780 84 G HN 0.394 nan 8.290 nan 0.000 0.565 85 P HA 0.013 nan 4.420 nan 0.000 0.229 85 P C 1.497 178.855 177.300 0.096 0.000 1.160 85 P CA 0.559 63.711 63.100 0.086 0.000 0.777 85 P CB 0.052 31.791 31.700 0.065 0.000 0.814 86 R N -0.434 120.149 120.500 0.137 0.000 2.109 86 R HA -0.082 4.258 4.340 0.000 0.000 0.227 86 R C 1.773 178.196 176.300 0.205 0.000 1.132 86 R CA 1.244 57.444 56.100 0.167 0.000 0.907 86 R CB -1.043 29.384 30.300 0.213 0.000 0.825 86 R HN 0.093 nan 8.270 nan 0.000 0.432 87 F N 1.608 121.573 119.950 0.025 0.000 2.697 87 F HA 0.214 4.741 4.527 0.000 0.000 0.297 87 F C 1.484 177.223 175.800 -0.102 0.000 1.203 87 F CA -0.746 57.171 58.000 -0.137 0.000 1.421 87 F CB -0.422 38.264 39.000 -0.523 0.000 1.033 87 F HN 0.100 nan 8.300 nan 0.000 0.512 88 A N -0.818 121.992 122.820 -0.017 0.000 1.997 88 A HA -0.250 4.070 4.320 0.000 0.000 0.221 88 A C 2.413 179.900 177.584 -0.162 0.000 1.172 88 A CA 1.951 53.956 52.037 -0.055 0.000 0.645 88 A CB -0.890 18.099 19.000 -0.019 0.000 0.813 88 A HN 0.429 nan 8.150 nan 0.000 0.454 89 S N -0.376 115.156 115.700 -0.281 0.000 2.227 89 S HA -0.047 4.423 4.470 0.000 0.000 0.173 89 S C 0.906 175.282 174.600 -0.374 0.000 1.372 89 S CA 0.029 58.043 58.200 -0.309 0.000 2.325 89 S CB -0.261 62.736 63.200 -0.338 0.000 0.475 89 S HN 0.498 nan 8.310 nan 0.000 0.351 90 R N 2.013 122.199 120.500 -0.522 0.000 2.842 90 R HA 0.135 4.475 4.340 0.000 0.000 0.260 90 R C 1.276 177.345 176.300 -0.385 0.000 1.495 90 R CA 0.521 56.375 56.100 -0.409 0.000 1.024 90 R CB -1.556 28.520 30.300 -0.373 0.000 1.147 90 R HN 0.533 nan 8.270 nan 0.000 0.553 91 A N 3.140 125.844 122.820 -0.193 0.000 1.863 91 A HA -0.156 4.164 4.320 0.000 0.000 0.218 91 A C 1.343 178.961 177.584 0.057 0.000 1.233 91 A CA 1.626 53.635 52.037 -0.046 0.000 0.655 91 A CB -1.033 17.960 19.000 -0.012 0.000 0.839 91 A HN 0.666 nan 8.150 nan 0.000 0.454 92 G N -1.418 107.406 108.800 0.039 0.000 2.469 92 G HA2 0.472 4.432 3.960 0.000 0.000 0.229 92 G HA3 0.472 4.432 3.960 0.000 0.000 0.229 92 G C 0.924 175.904 174.900 0.134 0.000 1.222 92 G CA 0.474 45.619 45.100 0.074 0.000 0.861 92 G HN 2.045 nan 8.290 nan 0.000 0.538 93 G N 0.451 109.330 108.800 0.131 0.000 2.916 93 G HA2 0.069 4.029 3.960 0.000 0.000 0.533 93 G HA3 0.069 4.029 3.960 0.000 0.000 0.533 93 G C -0.240 174.768 174.900 0.180 0.000 1.516 93 G CA 0.747 45.933 45.100 0.143 0.000 0.944 93 G HN 1.806 nan 8.290 nan 0.000 0.555 94 Y N -1.037 119.243 120.300 -0.033 0.000 2.306 94 Y HA 0.236 4.786 4.550 0.000 0.000 0.081 94 Y C 1.705 177.467 175.900 -0.230 0.000 1.000 94 Y CA 1.948 59.890 58.100 -0.265 0.000 1.773 94 Y CB -0.546 37.786 38.460 -0.213 0.000 1.088 94 Y HN 1.550 nan 8.280 nan 0.000 0.181 95 T N 3.670 118.297 114.554 0.121 0.000 2.916 95 T HA 0.531 4.881 4.350 0.000 0.000 0.303 95 T C -0.105 174.614 174.700 0.032 0.000 1.025 95 T CA -0.487 61.618 62.100 0.010 0.000 1.142 95 T CB 0.759 69.597 68.868 -0.050 0.000 0.947 95 T HN 0.502 nan 8.240 nan 0.000 0.544 96 R N 2.078 122.598 120.500 0.033 0.000 2.856 96 R HA 0.796 5.136 4.340 0.000 0.000 0.258 96 R C -0.757 175.593 176.300 0.084 0.000 1.066 96 R CA -1.234 54.899 56.100 0.056 0.000 1.045 96 R CB 1.047 31.383 30.300 0.059 0.000 1.178 96 R HN 0.451 nan 8.270 nan 0.000 0.499 97 I N 1.472 122.097 120.570 0.092 0.000 2.545 97 I HA 0.415 4.585 4.170 0.000 0.000 0.292 97 I C -0.882 175.294 176.117 0.098 0.000 1.040 97 I CA -1.040 60.327 61.300 0.112 0.000 1.068 97 I CB 1.599 39.639 38.000 0.067 0.000 1.251 97 I HN 0.521 nan 8.210 nan 0.000 0.424 98 L N 5.920 127.193 121.223 0.083 0.000 2.404 98 L HA 0.329 4.669 4.340 0.000 0.000 0.272 98 L C 0.191 176.915 176.870 -0.243 0.000 0.980 98 L CA -0.584 54.221 54.840 -0.059 0.000 0.836 98 L CB 1.513 43.566 42.059 -0.009 0.000 1.238 98 L HN 0.506 nan 8.230 nan 0.000 0.408 99 K N 2.186 122.501 120.400 -0.142 0.000 2.489 99 K HA 0.043 4.363 4.320 0.000 0.000 0.278 99 K C 0.089 176.567 176.600 -0.204 0.000 1.000 99 K CA 0.287 56.495 56.287 -0.132 0.000 1.012 99 K CB 1.154 33.618 32.500 -0.060 0.000 0.903 99 K HN 0.731 nan 8.250 nan 0.000 0.485 100 C N 2.310 121.502 119.300 -0.179 0.000 3.070 100 C HA 0.552 5.012 4.460 0.000 0.000 0.226 100 C C 0.747 175.710 174.990 -0.045 0.000 2.355 100 C CA 1.288 60.209 59.018 -0.163 0.000 1.480 100 C CB -0.548 27.081 27.740 -0.186 0.000 1.232 100 C HN 1.210 nan 8.230 nan 0.000 0.761 101 G N -0.106 108.714 108.800 0.033 0.000 2.705 101 G HA2 0.061 4.021 3.960 0.000 0.000 0.686 101 G HA3 0.061 4.021 3.960 0.000 0.000 0.686 101 G C -0.432 174.683 174.900 0.358 0.000 1.285 101 G CA -0.149 45.067 45.100 0.194 0.000 0.800 101 G HN 1.454 nan 8.290 nan 0.000 0.611 102 F N -0.519 119.416 119.950 -0.025 0.000 2.145 102 F HA -0.165 4.362 4.527 0.000 0.000 0.458 102 F C 1.412 177.202 175.800 -0.016 0.000 1.218 102 F CA 0.791 58.780 58.000 -0.019 0.000 1.489 102 F CB -0.070 38.919 39.000 -0.019 0.000 2.341 102 F HN 0.704 nan 8.300 nan 0.000 0.736 103 R N 3.632 124.162 120.500 0.051 0.000 2.388 103 R HA 0.530 4.870 4.340 0.000 0.000 0.247 103 R C 0.455 176.767 176.300 0.020 0.000 0.931 103 R CA 0.808 56.927 56.100 0.031 0.000 1.082 103 R CB 0.144 30.443 30.300 -0.002 0.000 1.135 103 R HN 1.193 nan 8.270 nan 0.000 0.525 104 A N -0.781 122.057 122.820 0.029 0.000 2.379 104 A HA -0.051 4.269 4.320 0.000 0.000 0.665 104 A C 0.929 178.509 177.584 -0.007 0.000 0.178 104 A CA 0.909 52.959 52.037 0.022 0.000 0.125 104 A CB -1.468 17.549 19.000 0.029 0.000 3.856 104 A HN 0.745 nan 8.150 nan 0.000 0.531 105 G N 1.719 110.510 108.800 -0.015 0.000 2.640 105 G HA2 -0.141 3.819 3.960 0.000 0.000 0.226 105 G HA3 -0.141 3.819 3.960 0.000 0.000 0.226 105 G C 0.059 174.931 174.900 -0.046 0.000 1.222 105 G CA 1.020 46.105 45.100 -0.025 0.000 0.729 105 G HN 2.592 nan 8.290 nan 0.000 0.516 106 D N 0.749 121.113 120.400 -0.059 0.000 2.378 106 D HA 0.236 4.876 4.640 0.000 0.000 0.265 106 D C -0.404 175.819 176.300 -0.128 0.000 1.229 106 D CA -0.700 53.251 54.000 -0.082 0.000 0.914 106 D CB -0.643 40.120 40.800 -0.061 0.000 1.140 106 D HN 0.420 nan 8.370 nan 0.000 0.516 107 N N 1.079 119.657 118.700 -0.204 0.000 2.377 107 N HA 0.148 4.888 4.740 0.000 0.000 0.299 107 N C -0.358 174.950 175.510 -0.336 0.000 1.251 107 N CA 0.163 52.976 53.050 -0.395 0.000 1.130 107 N CB 0.160 38.325 38.487 -0.536 0.000 1.487 107 N HN 0.478 nan 8.380 nan 0.000 0.490 108 A N 2.858 125.555 122.820 -0.206 0.000 2.342 108 A HA 0.555 4.875 4.320 0.000 0.000 0.323 108 A C -2.279 175.276 177.584 -0.048 0.000 1.125 108 A CA -1.746 50.222 52.037 -0.114 0.000 0.785 108 A CB 1.161 20.122 19.000 -0.066 0.000 1.221 108 A HN 0.215 nan 8.150 nan 0.000 0.463 109 P HA 0.068 nan 4.420 nan 0.000 0.268 109 P C 0.050 177.373 177.300 0.039 0.000 1.208 109 P CA 0.171 63.303 63.100 0.053 0.000 0.777 109 P CB 0.606 32.333 31.700 0.044 0.000 0.875 110 M N 1.191 120.815 119.600 0.040 0.000 3.101 110 M HA 0.249 4.729 4.480 0.000 0.000 0.236 110 M C 1.245 177.549 176.300 0.006 0.000 1.538 110 M CA 0.375 55.689 55.300 0.024 0.000 1.309 110 M CB -1.845 30.768 32.600 0.023 0.000 1.141 110 M HN 0.578 nan 8.290 nan 0.000 0.579 111 A N 0.961 123.740 122.820 -0.067 0.000 6.359 111 A HA -0.200 4.120 4.320 0.000 0.000 0.256 111 A C 0.088 177.673 177.584 0.002 0.000 2.122 111 A CA 1.735 53.699 52.037 -0.122 0.000 0.707 111 A CB -1.688 17.308 19.000 -0.006 0.000 1.048 111 A HN 1.077 nan 8.150 nan 0.000 0.373 112 Y N -4.465 115.845 120.300 0.017 0.000 2.986 112 Y HA 0.512 5.062 4.550 0.000 0.000 0.325 112 Y C 0.277 176.178 175.900 0.003 0.000 0.920 112 Y CA -0.319 57.786 58.100 0.009 0.000 1.075 112 Y CB -1.770 36.694 38.460 0.007 0.000 1.427 112 Y HN 1.642 nan 8.280 nan 0.000 0.559 113 I N 1.477 122.277 120.570 0.384 0.000 9.073 113 I HA -0.323 3.847 4.170 0.000 0.000 0.126 113 I C 0.173 176.281 176.117 -0.014 0.000 1.833 113 I CA 1.850 63.236 61.300 0.145 0.000 2.086 113 I CB -0.247 37.788 38.000 0.059 0.000 3.890 113 I HN 0.616 nan 8.210 nan 0.000 0.184 114 E N 2.982 123.160 120.200 -0.038 0.000 2.343 114 E HA 0.864 5.214 4.350 0.000 0.000 0.257 114 E C -1.725 174.826 176.600 -0.082 0.000 1.079 114 E CA -0.693 55.644 56.400 -0.106 0.000 0.891 114 E CB 2.321 31.955 29.700 -0.110 0.000 1.732 114 E HN 0.653 nan 8.360 nan 0.000 0.465 115 L N -0.386 120.790 121.223 -0.078 0.000 3.688 115 L HA 0.541 4.881 4.340 0.000 0.000 0.258 115 L C -0.412 176.447 176.870 -0.019 0.000 0.993 115 L CA -0.932 53.871 54.840 -0.061 0.000 1.283 115 L CB 0.357 42.281 42.059 -0.225 0.000 1.960 115 L HN 0.591 nan 8.230 nan 0.000 0.652 116 V N 2.479 122.387 119.914 -0.009 0.000 3.720 116 V HA -0.352 3.768 4.120 0.000 0.000 0.529 116 V C 1.277 177.379 176.094 0.014 0.000 0.693 116 V CA 2.142 64.449 62.300 0.012 0.000 2.199 116 V CB -0.439 31.424 31.823 0.067 0.000 2.412 116 V HN 1.287 nan 8.190 nan 0.000 0.504 117 D N -1.888 118.530 120.400 0.031 0.000 2.884 117 D HA -0.239 4.401 4.640 0.000 0.000 0.186 117 D C 0.812 177.123 176.300 0.018 0.000 1.520 117 D CA 1.701 55.711 54.000 0.018 0.000 1.997 117 D CB -0.626 40.172 40.800 -0.004 0.000 1.362 117 D HN 0.784 nan 8.370 nan 0.000 0.474 118 R N 2.278 122.788 120.500 0.017 0.000 3.559 118 R HA 0.343 4.683 4.340 0.000 0.000 0.273 118 R C -0.986 175.336 176.300 0.035 0.000 1.423 118 R CA -0.248 55.866 56.100 0.023 0.000 1.581 118 R CB -0.215 30.096 30.300 0.019 0.000 1.338 118 R HN -0.001 nan 8.270 nan 0.000 0.667 119 S N 1.661 117.388 115.700 0.045 0.000 2.568 119 S HA -0.003 4.467 4.470 0.000 0.000 0.282 119 S C 0.024 174.654 174.600 0.049 0.000 1.338 119 S CA -0.315 57.921 58.200 0.060 0.000 1.045 119 S CB 0.578 63.816 63.200 0.063 0.000 0.873 119 S HN 0.516 nan 8.310 nan 0.000 0.516 120 E N 1.100 121.332 120.200 0.054 0.000 2.467 120 E HA 0.168 4.518 4.350 0.000 0.000 0.321 120 E C -0.535 176.085 176.600 0.034 0.000 1.388 120 E CA -0.313 56.113 56.400 0.043 0.000 1.508 120 E CB -0.343 29.384 29.700 0.045 0.000 1.250 120 E HN 0.090 nan 8.360 nan 0.000 0.500 121 K N 0.758 121.176 120.400 0.030 0.000 2.207 121 K HA 0.515 4.835 4.320 0.000 0.000 0.255 121 K C -0.011 176.601 176.600 0.019 0.000 0.941 121 K CA -1.289 55.011 56.287 0.023 0.000 0.825 121 K CB 1.763 34.277 32.500 0.022 0.000 1.119 121 K HN 0.244 nan 8.250 nan 0.000 0.430 122 A N 2.560 125.389 122.820 0.015 0.000 3.029 122 A HA 0.024 4.344 4.320 0.000 0.000 0.251 122 A C 0.561 178.152 177.584 0.012 0.000 1.749 122 A CA 0.045 52.090 52.037 0.013 0.000 1.386 122 A CB -0.893 18.113 19.000 0.010 0.000 1.043 122 A HN 0.710 nan 8.150 nan 0.000 0.638 123 E N 0.177 120.385 120.200 0.014 0.000 2.435 123 E HA 0.510 4.860 4.350 0.000 0.000 0.254 123 E C 0.789 177.396 176.600 0.011 0.000 1.289 123 E CA 0.399 56.806 56.400 0.013 0.000 0.983 123 E CB 0.560 30.269 29.700 0.015 0.000 1.010 123 E HN 0.608 nan 8.360 nan 0.000 0.509 124 A N 0.238 123.064 122.820 0.010 0.000 3.540 124 A HA 0.781 5.101 4.320 0.000 0.000 0.180 124 A C -1.094 176.495 177.584 0.009 0.000 1.231 124 A CA -0.036 52.007 52.037 0.009 0.000 0.873 124 A CB 0.490 19.495 19.000 0.007 0.000 1.548 124 A HN 0.557 nan 8.150 nan 0.000 0.570 125 A N -0.997 121.828 122.820 0.008 0.000 2.271 125 A HA 0.758 5.078 4.320 0.000 0.000 0.317 125 A C -0.098 177.490 177.584 0.007 0.000 1.245 125 A CA 0.265 52.306 52.037 0.008 0.000 0.857 125 A CB 0.236 19.240 19.000 0.007 0.000 1.175 125 A HN 2.165 nan 8.150 nan 0.000 0.512 126 A N 1.680 124.504 122.820 0.007 0.000 2.564 126 A HA 0.866 5.186 4.320 0.000 0.000 0.288 126 A C 0.009 177.596 177.584 0.005 0.000 1.164 126 A CA 0.100 52.140 52.037 0.006 0.000 0.712 126 A CB 0.531 19.534 19.000 0.006 0.000 1.303 126 A HN 1.396 nan 8.150 nan 0.000 0.418 127 E N 0.000 120.203 120.200 0.004 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.402 56.400 0.003 0.000 0.976 127 E CB 0.000 29.702 29.700 0.003 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440