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 2aw4_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 -0.517 119.933 120.500 -0.084 0.000 1.986 2 R HA 0.447 4.788 4.340 0.000 0.000 0.208 2 R C -0.122 176.045 176.300 -0.221 0.000 1.376 2 R CA 0.816 56.829 56.100 -0.146 0.000 1.075 2 R CB 0.216 30.487 30.300 -0.047 0.000 0.925 2 R HN 0.580 nan 8.270 nan 0.000 0.475 3 H N -0.203 118.870 119.070 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 -0.706 55.346 56.048 0.006 0.000 1.641 3 H CB 0.958 30.723 29.762 0.005 0.000 2.077 3 H HN 0.160 nan 8.280 nan 0.000 0.522 4 R N 1.519 122.106 120.500 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 56.560 56.100 0.076 0.000 1.485 4 R CB -0.019 30.312 30.300 0.051 0.000 2.108 4 R HN 0.573 nan 8.270 nan 0.000 0.519 5 K N 2.006 122.428 120.400 0.037 0.000 2.296 5 K HA -0.046 4.274 4.320 0.000 0.000 0.247 5 K C -1.077 175.538 176.600 0.025 0.000 1.301 5 K CA 1.718 58.022 56.287 0.028 0.000 1.281 5 K CB -0.449 32.064 32.500 0.022 0.000 0.738 5 K HN 0.609 nan 8.250 nan 0.000 0.524 6 S N 1.253 116.967 115.700 0.024 0.000 2.615 6 S HA 0.909 5.379 4.470 0.000 0.000 0.269 6 S C -0.181 174.433 174.600 0.022 0.000 1.161 6 S CA -0.640 57.574 58.200 0.022 0.000 0.817 6 S CB 1.922 65.136 63.200 0.024 0.000 1.131 6 S HN 0.840 nan 8.310 nan 0.000 0.467 7 G N -0.183 108.631 108.800 0.023 0.000 2.343 7 G HA2 0.500 4.461 3.960 0.000 0.000 0.289 7 G HA3 0.500 4.461 3.960 0.000 0.000 0.289 7 G C -1.857 173.062 174.900 0.031 0.000 1.295 7 G CA -0.718 44.398 45.100 0.026 0.000 0.869 7 G HN 1.178 nan 8.290 nan 0.000 0.522 8 R N -0.540 119.983 120.500 0.039 0.000 2.297 8 R HA -0.053 4.287 4.340 0.000 0.000 0.350 8 R C -0.236 176.115 176.300 0.084 0.000 1.017 8 R CA 1.146 57.279 56.100 0.056 0.000 0.626 8 R CB -2.398 27.925 30.300 0.038 0.000 1.984 8 R HN 1.763 nan 8.270 nan 0.000 0.451 9 Q N 0.105 119.961 119.800 0.093 0.000 2.776 9 Q HA 0.769 5.109 4.340 0.000 0.000 0.289 9 Q C -1.304 174.742 176.000 0.076 0.000 0.912 9 Q CA -1.358 54.501 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 0.281 nan 8.270 nan 0.000 0.408 10 L N -1.847 119.407 121.223 0.052 0.000 2.540 10 L HA 0.611 4.951 4.340 0.000 0.000 0.256 10 L C -1.375 175.492 176.870 -0.005 0.000 1.001 10 L CA -1.365 53.486 54.840 0.019 0.000 0.843 10 L CB 1.450 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 1.740 120.431 118.700 -0.016 0.000 2.348 11 N HA 0.306 5.046 4.740 0.000 0.000 0.286 11 N C -0.414 175.075 175.510 -0.036 0.000 1.371 11 N CA 0.339 53.374 53.050 -0.023 0.000 0.966 11 N CB -0.202 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 0.917 121.402 120.500 -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 0.887 31.157 30.300 -0.050 0.000 1.279 12 R HN 0.379 nan 8.270 nan 0.000 0.485 13 N N -0.543 118.165 118.700 0.014 0.000 2.472 13 N HA 0.186 4.926 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 0.166 53.255 53.050 0.066 0.000 0.973 13 N CB 1.580 40.125 38.487 0.097 0.000 1.105 13 N HN 0.457 nan 8.380 nan 0.000 0.470 14 S N 0.061 115.814 115.700 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 0.080 0.000 0.969 14 S CA 0.263 58.511 58.200 0.081 0.000 0.927 14 S CB 0.055 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 0.476 116.249 115.700 0.122 0.000 2.446 15 S HA 0.037 4.507 4.470 0.000 0.000 0.225 15 S C 1.156 175.716 174.600 -0.066 0.000 1.016 15 S CA 0.696 58.938 58.200 0.069 0.000 0.943 15 S CB -0.042 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 0.010 119.086 119.070 0.009 0.000 2.750 16 H HA 0.357 4.913 4.556 0.000 0.000 0.263 16 H C 1.841 177.171 175.328 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 1.114 121.679 120.500 0.108 0.000 2.153 17 R HA -0.240 4.100 4.340 0.000 0.000 0.252 17 R C 1.554 177.935 176.300 0.134 0.000 1.158 17 R CA 1.834 57.986 56.100 0.086 0.000 0.975 17 R CB 0.024 30.402 30.300 0.129 0.000 0.871 17 R HN 0.513 nan 8.270 nan 0.000 0.450 18 Q N -0.883 118.977 119.800 0.101 0.000 2.077 18 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 18 Q C 2.094 178.153 176.000 0.099 0.000 0.989 18 Q CA 1.963 57.825 55.803 0.097 0.000 0.853 18 Q CB -0.175 28.583 28.738 0.033 0.000 0.907 18 Q HN 0.421 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 2.029 179.642 177.584 0.048 0.000 1.202 19 A CA 1.051 53.115 52.037 0.044 0.000 0.607 19 A CB -0.380 18.632 19.000 0.021 0.000 0.847 19 A HN 0.254 nan 8.150 nan 0.000 0.445 20 M N -1.584 118.019 119.600 0.005 0.000 2.617 20 M HA -0.069 4.411 4.480 0.000 0.000 0.258 20 M C 1.179 177.396 176.300 -0.138 0.000 1.067 20 M CA 1.364 56.606 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 -0.419 119.538 119.950 0.011 0.000 2.778 21 F HA 0.075 4.602 4.527 0.000 0.000 0.314 21 F C 2.339 178.139 175.800 -0.001 0.000 1.073 21 F CA -0.353 57.650 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 0.327 120.941 120.500 0.191 0.000 2.066 22 R HA 0.013 4.354 4.340 0.000 0.000 0.224 22 R C 1.489 177.834 176.300 0.076 0.000 1.122 22 R CA 1.364 57.526 56.100 0.104 0.000 0.974 22 R CB -0.776 29.566 30.300 0.071 0.000 0.871 22 R HN 0.011 nan 8.270 nan 0.000 0.435 23 N N 1.316 120.056 118.700 0.066 0.000 2.061 23 N HA -0.254 4.486 4.740 0.000 0.000 0.193 23 N C 1.827 177.363 175.510 0.043 0.000 1.030 23 N CA 2.108 55.184 53.050 0.044 0.000 0.856 23 N CB -0.320 38.185 38.487 0.030 0.000 1.023 23 N HN 0.348 nan 8.380 nan 0.000 0.424 24 M N 0.867 120.507 119.600 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 1.559 56.899 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 0.169 nan 8.290 nan 0.000 0.408 25 A N -0.038 122.822 122.820 0.066 0.000 1.898 25 A HA 0.005 4.325 4.320 0.000 0.000 0.216 25 A C 2.249 179.832 177.584 -0.002 0.000 1.181 25 A CA 1.590 53.638 52.037 0.019 0.000 0.620 25 A CB -1.593 17.414 19.000 0.011 0.000 0.819 25 A HN 0.634 nan 8.150 nan 0.000 0.442 26 G N -0.983 107.824 108.800 0.013 0.000 2.679 26 G HA2 -0.022 3.938 3.960 0.000 0.000 0.212 26 G HA3 -0.022 3.938 3.960 0.000 0.000 0.212 26 G C 1.687 176.597 174.900 0.017 0.000 1.137 26 G CA 1.302 46.407 45.100 0.010 0.000 0.787 26 G HN 0.588 nan 8.290 nan 0.000 0.534 27 S N 0.047 115.753 115.700 0.010 0.000 2.362 27 S HA -0.028 4.442 4.470 0.000 0.000 0.221 27 S C 2.389 177.005 174.600 0.026 0.000 1.032 27 S CA 0.792 58.996 58.200 0.006 0.000 0.973 27 S CB -0.180 62.980 63.200 -0.067 0.000 0.849 27 S HN 0.144 nan 8.310 nan 0.000 0.465 28 L N 1.766 122.977 121.223 -0.019 0.000 2.043 28 L HA -0.096 4.244 4.340 0.000 0.000 0.212 28 L C 2.585 179.437 176.870 -0.031 0.000 1.075 28 L CA 1.418 56.234 54.840 -0.040 0.000 0.752 28 L CB -1.053 40.954 42.059 -0.086 0.000 0.891 28 L HN 0.210 nan 8.230 nan 0.000 0.432 29 V N -0.765 119.125 119.914 -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 1.778 64.048 62.300 -0.051 0.000 1.048 29 V CB -0.663 31.127 31.823 -0.054 0.000 0.666 29 V HN 0.408 nan 8.190 nan 0.000 0.456 30 R N -1.590 118.950 120.500 0.065 0.000 2.081 30 R HA -0.106 4.234 4.340 0.000 0.000 0.235 30 R C 1.671 177.968 176.300 -0.006 0.000 1.131 30 R CA 1.516 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 0.662 nan 8.270 nan 0.000 0.436 31 H N -2.715 116.320 119.070 -0.059 0.000 4.756 31 H HA 0.330 4.886 4.556 0.000 0.000 0.239 31 H C 0.684 175.962 175.328 -0.084 0.000 1.372 31 H CA 0.083 56.093 56.048 -0.064 0.000 0.781 31 H CB 0.162 29.889 29.762 -0.058 0.000 1.367 31 H HN -0.008 nan 8.280 nan 0.000 0.487 32 E N -0.168 120.077 120.200 0.075 0.000 3.151 32 E HA 0.096 4.446 4.350 0.000 0.000 0.246 32 E C -0.608 175.929 176.600 -0.105 0.000 1.150 32 E CA 0.193 56.566 56.400 -0.045 0.000 1.806 32 E CB 0.891 30.554 29.700 -0.062 0.000 2.295 32 E HN 0.312 nan 8.360 nan 0.000 1.000 33 I N 2.225 122.713 120.570 -0.138 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 -1.197 59.951 61.300 -0.254 0.000 1.137 33 I CB 1.640 39.324 38.000 -0.527 0.000 1.310 33 I HN 0.126 nan 8.210 nan 0.000 0.445 34 I N 2.821 123.345 120.570 -0.076 0.000 2.586 34 I HA 0.326 4.496 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 -0.843 60.451 61.300 -0.010 0.000 1.073 34 I CB 1.338 39.313 38.000 -0.042 0.000 1.238 34 I HN 0.721 nan 8.210 nan 0.000 0.461 35 K N 3.198 123.685 120.400 0.144 0.000 2.436 35 K HA 0.317 4.637 4.320 0.000 0.000 0.282 35 K C -0.036 176.616 176.600 0.087 0.000 1.044 35 K CA 0.166 56.550 56.287 0.161 0.000 1.028 35 K CB 0.738 33.317 32.500 0.132 0.000 0.919 35 K HN 0.712 nan 8.250 nan 0.000 0.474 36 T N 2.209 116.812 114.554 0.083 0.000 3.901 36 T HA 0.051 4.401 4.350 0.000 0.000 0.222 36 T C -0.984 173.753 174.700 0.062 0.000 0.853 36 T CA 0.284 62.420 62.100 0.060 0.000 1.576 36 T CB -0.733 68.172 68.868 0.061 0.000 0.787 36 T HN 1.109 nan 8.240 nan 0.000 0.612 37 T N 0.491 115.072 114.554 0.046 0.000 0.541 37 T HA -0.199 4.151 4.350 0.000 0.000 0.774 37 T C 1.074 175.806 174.700 0.054 0.000 0.992 37 T CA 0.489 62.613 62.100 0.040 0.000 4.077 37 T CB -1.086 67.799 68.868 0.029 0.000 2.303 37 T HN 0.494 nan 8.240 nan 0.000 0.398 38 L N 2.753 124.002 121.223 0.043 0.000 2.083 38 L HA -0.000 4.340 4.340 0.000 0.000 0.209 38 L C -0.122 176.784 176.870 0.060 0.000 1.083 38 L CA 1.764 56.631 54.840 0.045 0.000 0.752 38 L CB -1.435 40.645 42.059 0.035 0.000 0.899 38 L HN 0.564 nan 8.230 nan 0.000 0.433 39 P HA -0.184 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 1.345 64.496 63.100 0.086 0.000 0.920 39 P CB 0.061 31.800 31.700 0.065 0.000 0.782 40 K N -0.713 119.791 120.400 0.173 0.000 2.160 40 K HA -0.167 4.153 4.320 0.000 0.000 0.206 40 K C 1.991 178.754 176.600 0.272 0.000 1.047 40 K CA 1.752 58.232 56.287 0.321 0.000 0.930 40 K CB -0.806 31.803 32.500 0.183 0.000 0.720 40 K HN 0.050 nan 8.250 nan 0.000 0.450 41 A N 0.981 123.889 122.820 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 1.566 53.661 52.037 0.096 0.000 0.605 41 A CB -0.529 18.521 19.000 0.082 0.000 0.861 41 A HN 0.192 nan 8.150 nan 0.000 0.447 42 K N -0.668 119.763 120.400 0.051 0.000 2.362 42 K HA -0.220 4.100 4.320 0.000 0.000 0.202 42 K C 1.755 178.355 176.600 -0.001 0.000 1.045 42 K CA 1.762 58.066 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 -0.457 119.742 120.200 -0.002 0.000 2.340 43 E HA -0.036 4.314 4.350 0.000 0.000 0.198 43 E C 1.554 177.952 176.600 -0.337 0.000 0.961 43 E CA -0.009 56.323 56.400 -0.113 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 2.200 123.286 121.223 -0.228 0.000 1.989 44 L HA -0.197 4.143 4.340 0.000 0.000 0.211 44 L C 2.260 179.009 176.870 -0.203 0.000 1.071 44 L CA 2.114 56.801 54.840 -0.256 0.000 0.749 44 L CB -0.752 41.290 42.059 -0.028 0.000 0.890 44 L HN 0.182 nan 8.230 nan 0.000 0.431 45 R N 0.592 121.024 120.500 -0.114 0.000 2.226 45 R HA -0.222 4.118 4.340 0.000 0.000 0.246 45 R C 1.859 178.106 176.300 -0.089 0.000 1.161 45 R CA 1.869 57.919 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 0.479 nan 8.270 nan 0.000 0.465 46 R N 1.074 121.498 120.500 -0.126 0.000 2.280 46 R HA 0.013 4.353 4.340 0.000 0.000 0.207 46 R C 2.125 178.361 176.300 -0.107 0.000 1.043 46 R CA 1.030 57.067 56.100 -0.104 0.000 1.006 46 R CB 0.015 30.246 30.300 -0.115 0.000 0.885 46 R HN 0.356 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 0.155 62.392 62.300 -0.105 0.000 1.106 47 V CB 0.072 31.816 31.823 -0.132 0.000 0.826 47 V HN -0.034 nan 8.190 nan 0.000 0.465 48 V N 1.026 120.888 119.914 -0.087 0.000 2.256 48 V HA -0.085 4.035 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 2.189 64.435 62.300 -0.090 0.000 1.008 48 V CB -1.108 30.644 31.823 -0.118 0.000 0.648 48 V HN 0.502 nan 8.190 nan 0.000 0.453 49 E N 0.857 121.024 120.200 -0.054 0.000 2.038 49 E HA -0.186 4.164 4.350 0.000 0.000 0.195 49 E C -0.109 176.514 176.600 0.038 0.000 1.000 49 E CA 1.795 58.206 56.400 0.017 0.000 0.803 49 E CB -1.378 28.360 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 1.013 64.124 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 -1.906 119.320 121.223 0.006 0.000 2.509 51 L HA 0.013 4.353 4.340 0.000 0.000 0.222 51 L C 1.959 178.844 176.870 0.025 0.000 1.123 51 L CA 0.859 55.705 54.840 0.010 0.000 0.856 51 L CB -0.588 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 -0.417 120.172 120.570 0.032 0.000 2.333 52 I HA -0.188 3.982 4.170 0.000 0.000 0.246 52 I C 2.485 178.672 176.117 0.117 0.000 1.106 52 I CA 1.656 62.997 61.300 0.069 0.000 1.411 52 I CB -1.393 36.666 38.000 0.098 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 1.271 176.015 174.700 0.074 0.000 1.082 53 T CA 0.658 62.816 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 1.319 122.581 121.223 0.065 0.000 2.697 54 L HA 0.445 4.785 4.340 0.000 0.000 0.239 54 L C 1.565 178.480 176.870 0.075 0.000 1.430 54 L CA 0.143 55.015 54.840 0.053 0.000 1.193 54 L CB -0.914 41.170 42.059 0.042 0.000 1.516 54 L HN 0.368 nan 8.230 nan 0.000 0.439 55 A N -0.685 122.183 122.820 0.080 0.000 2.010 55 A HA 0.111 4.431 4.320 0.000 0.000 0.210 55 A C 2.109 179.732 177.584 0.064 0.000 1.479 55 A CA -0.078 52.016 52.037 0.096 0.000 0.748 55 A CB -0.093 18.971 19.000 0.108 0.000 1.125 55 A HN 0.220 nan 8.150 nan 0.000 0.522 56 K N 0.235 120.663 120.400 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 -0.905 31.607 32.500 0.018 0.000 0.718 56 K HN 0.623 nan 8.250 nan 0.000 0.465 57 T N -0.116 114.441 114.554 0.005 0.000 2.668 57 T HA -0.175 4.175 4.350 0.000 0.000 0.258 57 T C 0.752 175.426 174.700 -0.043 0.000 1.051 57 T CA 1.483 63.570 62.100 -0.021 0.000 1.155 57 T CB -0.201 68.648 68.868 -0.032 0.000 0.864 57 T HN 0.370 nan 8.240 nan 0.000 0.413 58 D N 1.201 121.568 120.400 -0.055 0.000 2.701 58 D HA -0.151 4.489 4.640 0.000 0.000 0.235 58 D C 0.275 176.446 176.300 -0.216 0.000 1.155 58 D CA 0.835 54.760 54.000 -0.125 0.000 0.649 58 D CB -1.072 39.723 40.800 -0.009 0.000 1.050 58 D HN 0.684 nan 8.370 nan 0.000 0.425 59 S N -2.676 112.897 115.700 -0.211 0.000 4.205 59 S HA 0.412 4.882 4.470 0.000 0.000 0.268 59 S C 1.636 176.119 174.600 -0.196 0.000 1.082 59 S CA 0.139 58.225 58.200 -0.190 0.000 1.431 59 S CB 0.667 63.802 63.200 -0.109 0.000 1.370 59 S HN 0.176 nan 8.310 nan 0.000 0.740 60 V N 0.734 120.570 119.914 -0.130 0.000 2.358 60 V HA 0.134 4.254 4.120 0.000 0.000 0.246 60 V C 2.821 178.854 176.094 -0.101 0.000 1.047 60 V CA 1.839 64.073 62.300 -0.111 0.000 1.035 60 V CB -2.163 29.617 31.823 -0.071 0.000 0.658 60 V HN 0.961 nan 8.190 nan 0.000 0.452 61 A N 1.635 124.406 122.820 -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 2.436 54.438 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 -0.173 118.477 118.700 -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 1.268 54.281 53.050 -0.062 0.000 0.859 62 N CB -0.219 38.215 38.487 -0.088 0.000 1.002 62 N HN 0.217 nan 8.380 nan 0.000 0.428 63 R N 0.799 121.215 120.500 -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 -0.060 55.953 56.100 -0.146 0.000 1.303 63 R CB -0.303 29.867 30.300 -0.217 0.000 1.191 63 R HN 0.184 nan 8.270 nan 0.000 0.533 64 R N -0.065 120.398 120.500 -0.062 0.000 2.235 64 R HA 0.080 4.420 4.340 0.000 0.000 0.213 64 R C -0.469 175.815 176.300 -0.028 0.000 1.059 64 R CA 0.937 57.014 56.100 -0.038 0.000 0.997 64 R CB 0.191 30.478 30.300 -0.021 0.000 0.884 64 R HN 0.069 nan 8.270 nan 0.000 0.462 65 L N -0.769 120.434 121.223 -0.034 0.000 2.620 65 L HA 0.499 4.839 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 54.838 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 0.317 4.637 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 18.612 19.000 -0.326 0.000 1.082 66 A HN 0.414 nan 8.150 nan 0.000 0.534 67 F N 0.740 120.708 119.950 0.030 0.000 2.771 67 F HA 0.188 4.715 4.527 0.000 0.000 0.299 67 F C 2.130 177.940 175.800 0.017 0.000 1.177 67 F CA 0.382 58.396 58.000 0.022 0.000 1.450 67 F CB 0.301 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 -0.184 122.740 122.820 0.174 0.000 2.016 68 A HA 0.150 4.470 4.320 0.000 0.000 0.202 68 A C 1.962 179.588 177.584 0.070 0.000 1.632 68 A CA -0.214 51.885 52.037 0.105 0.000 0.891 68 A CB -0.015 19.032 19.000 0.079 0.000 1.103 68 A HN -0.014 nan 8.150 nan 0.000 0.547 69 R N 0.473 121.007 120.500 0.056 0.000 2.339 69 R HA 0.014 4.354 4.340 0.000 0.000 0.199 69 R C -0.449 175.879 176.300 0.047 0.000 1.018 69 R CA 1.154 57.280 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 -1.640 112.951 114.554 0.062 0.000 3.709 70 T HA 0.112 4.462 4.350 0.000 0.000 0.378 70 T C 0.509 175.260 174.700 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 2.403 122.946 120.500 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 1.921 58.066 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 -0.826 119.628 120.400 0.090 0.000 2.193 72 D HA 0.073 4.713 4.640 0.000 0.000 0.249 72 D C -0.523 175.840 176.300 0.105 0.000 1.034 72 D CA -0.267 53.793 54.000 0.100 0.000 0.902 72 D CB 0.954 41.791 40.800 0.062 0.000 1.182 72 D HN 0.217 nan 8.370 nan 0.000 0.436 73 N N 2.132 120.907 118.700 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 53.020 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 1.664 121.880 120.200 0.027 0.000 2.000 74 E HA -0.204 4.146 4.350 0.000 0.000 0.199 74 E C 1.903 178.483 176.600 -0.034 0.000 1.011 74 E CA 0.771 57.167 56.400 -0.007 0.000 0.836 74 E CB -0.055 29.645 29.700 0.001 0.000 0.778 74 E HN 0.269 nan 8.360 nan 0.000 0.462 75 I N 1.646 122.207 120.570 -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 -0.513 37.487 38.000 -0.001 0.000 1.041 75 I HN 0.039 nan 8.210 nan 0.000 0.415 76 V N 1.263 121.171 119.914 -0.010 0.000 2.358 76 V HA -0.195 3.925 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 2.036 64.352 62.300 0.026 0.000 1.035 76 V CB -0.640 31.223 31.823 0.067 0.000 0.658 76 V HN 0.499 nan 8.190 nan 0.000 0.452 77 A N 0.128 122.867 122.820 -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 2.161 53.895 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 -0.059 120.158 120.400 -0.304 0.000 2.283 78 K HA 0.028 4.348 4.320 0.000 0.000 0.202 78 K C 1.524 177.996 176.600 -0.214 0.000 1.048 78 K CA 1.025 57.175 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 -0.148 120.956 121.223 -0.198 0.000 1.982 79 L HA -0.006 4.334 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 1.271 56.063 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 -0.656 119.293 119.950 -0.001 0.000 2.722 80 F HA -0.021 4.506 4.527 0.000 0.000 0.298 80 F C 1.452 177.256 175.800 0.006 0.000 1.175 80 F CA 0.806 58.808 58.000 0.003 0.000 1.462 80 F CB -1.148 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 -0.537 117.978 118.700 -0.308 0.000 2.460 81 N HA 0.073 4.813 4.740 0.000 0.000 0.193 81 N C 1.221 176.679 175.510 -0.087 0.000 1.080 81 N CA 0.501 53.432 53.050 -0.198 0.000 0.869 81 N CB 0.343 38.617 38.487 -0.356 0.000 1.201 81 N HN 0.344 nan 8.380 nan 0.000 0.457 82 E N 0.151 120.296 120.200 -0.092 0.000 2.625 82 E HA 0.166 4.516 4.350 0.000 0.000 0.185 82 E C 1.226 177.838 176.600 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 -0.182 4.158 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 2.174 57.053 54.840 0.065 0.000 0.758 83 L CB -0.970 41.081 42.059 -0.014 0.000 0.890 83 L HN 0.317 nan 8.230 nan 0.000 0.433 84 G N 0.151 109.019 108.800 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 -0.521 174.466 174.900 0.144 0.000 1.198 84 G CA 1.091 46.278 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 1.497 178.854 177.300 0.096 0.000 1.160 85 P CA 0.557 63.709 63.100 0.086 0.000 0.777 85 P CB 0.053 31.792 31.700 0.065 0.000 0.814 86 R N -0.434 120.148 120.500 0.137 0.000 2.109 86 R HA -0.081 4.259 4.340 0.000 0.000 0.227 86 R C 1.771 178.194 176.300 0.205 0.000 1.132 86 R CA 1.243 57.443 56.100 0.167 0.000 0.907 86 R CB -1.041 29.386 30.300 0.213 0.000 0.825 86 R HN 0.093 nan 8.270 nan 0.000 0.432 87 F N 1.607 121.572 119.950 0.025 0.000 2.697 87 F HA 0.215 4.742 4.527 0.000 0.000 0.297 87 F C 1.482 177.221 175.800 -0.102 0.000 1.203 87 F CA -0.750 57.168 58.000 -0.137 0.000 1.421 87 F CB -0.420 38.266 39.000 -0.523 0.000 1.033 87 F HN 0.100 nan 8.300 nan 0.000 0.512 88 A N -0.816 121.994 122.820 -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 1.952 53.956 52.037 -0.055 0.000 0.645 88 A CB -0.890 18.098 19.000 -0.020 0.000 0.813 88 A HN 0.430 nan 8.150 nan 0.000 0.454 89 S N -0.375 115.156 115.700 -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 0.031 58.045 58.200 -0.310 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 2.012 122.198 120.500 -0.522 0.000 2.842 90 R HA 0.136 4.476 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 -1.553 28.523 30.300 -0.373 0.000 1.147 90 R HN 0.533 nan 8.270 nan 0.000 0.553 91 A N 3.142 125.846 122.820 -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 1.625 53.634 52.037 -0.047 0.000 0.655 91 A CB -1.031 17.961 19.000 -0.013 0.000 0.839 91 A HN 0.666 nan 8.150 nan 0.000 0.454 92 G N -1.418 107.405 108.800 0.039 0.000 2.469 92 G HA2 0.473 4.433 3.960 0.000 0.000 0.229 92 G HA3 0.473 4.433 3.960 0.000 0.000 0.229 92 G C 0.923 175.903 174.900 0.134 0.000 1.222 92 G CA 0.474 45.618 45.100 0.074 0.000 0.861 92 G HN 2.044 nan 8.290 nan 0.000 0.538 93 G N 0.450 109.329 108.800 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 -0.241 174.767 174.900 0.180 0.000 1.516 93 G CA 0.746 45.932 45.100 0.143 0.000 0.944 93 G HN 1.806 nan 8.290 nan 0.000 0.555 94 Y N -1.038 119.242 120.300 -0.033 0.000 2.306 94 Y HA 0.237 4.787 4.550 0.000 0.000 0.081 94 Y C 1.704 177.466 175.900 -0.230 0.000 1.000 94 Y CA 1.949 59.890 58.100 -0.265 0.000 1.773 94 Y CB -0.547 37.786 38.460 -0.213 0.000 1.088 94 Y HN 1.551 nan 8.280 nan 0.000 0.181 95 T N 3.672 118.299 114.554 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 -0.488 61.618 62.100 0.010 0.000 1.142 95 T CB 0.755 69.593 68.868 -0.050 0.000 0.947 95 T HN 0.502 nan 8.240 nan 0.000 0.544 96 R N 2.083 122.603 120.500 0.033 0.000 2.856 96 R HA 0.796 5.136 4.340 0.000 0.000 0.258 96 R C -0.757 175.594 176.300 0.084 0.000 1.066 96 R CA -1.234 54.899 56.100 0.056 0.000 1.045 96 R CB 1.045 31.381 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 -0.883 175.293 176.117 0.098 0.000 1.040 97 I CA -1.041 60.327 61.300 0.112 0.000 1.068 97 I CB 1.600 39.640 38.000 0.067 0.000 1.251 97 I HN 0.522 nan 8.210 nan 0.000 0.424 98 L N 5.923 127.196 121.223 0.083 0.000 2.404 98 L HA 0.328 4.668 4.340 0.000 0.000 0.272 98 L C 0.189 176.913 176.870 -0.243 0.000 0.980 98 L CA -0.584 54.221 54.840 -0.059 0.000 0.836 98 L CB 1.512 43.566 42.059 -0.010 0.000 1.238 98 L HN 0.505 nan 8.230 nan 0.000 0.408 99 K N 2.182 122.497 120.400 -0.142 0.000 2.489 99 K HA 0.043 4.363 4.320 0.000 0.000 0.278 99 K C 0.091 176.569 176.600 -0.204 0.000 1.000 99 K CA 0.288 56.495 56.287 -0.132 0.000 1.012 99 K CB 1.154 33.617 32.500 -0.060 0.000 0.903 99 K HN 0.730 nan 8.250 nan 0.000 0.485 100 C N 2.311 121.504 119.300 -0.179 0.000 3.070 100 C HA 0.551 5.011 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 1.289 60.209 59.018 -0.163 0.000 1.480 100 C CB -0.551 27.078 27.740 -0.186 0.000 1.232 100 C HN 1.210 nan 8.230 nan 0.000 0.761 101 G N -0.104 108.715 108.800 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 0.359 0.000 1.285 101 G CA -0.148 45.068 45.100 0.194 0.000 0.800 101 G HN 1.453 nan 8.290 nan 0.000 0.611 102 F N -0.516 119.419 119.950 -0.025 0.000 2.145 102 F HA -0.164 4.363 4.527 0.000 0.000 0.458 102 F C 1.409 177.199 175.800 -0.016 0.000 1.218 102 F CA 0.789 58.778 58.000 -0.019 0.000 1.489 102 F CB -0.071 38.918 39.000 -0.019 0.000 2.341 102 F HN 0.704 nan 8.300 nan 0.000 0.736 103 R N 3.631 124.162 120.500 0.051 0.000 2.388 103 R HA 0.531 4.871 4.340 0.000 0.000 0.247 103 R C 0.454 176.766 176.300 0.020 0.000 0.931 103 R CA 0.807 56.925 56.100 0.031 0.000 1.082 103 R CB 0.147 30.446 30.300 -0.002 0.000 1.135 103 R HN 1.193 nan 8.270 nan 0.000 0.525 104 A N -0.780 122.058 122.820 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 17.550 19.000 0.029 0.000 3.856 104 A HN 0.746 nan 8.150 nan 0.000 0.531 105 G N 1.720 110.511 108.800 -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 0.058 174.931 174.900 -0.046 0.000 1.222 105 G CA 1.018 46.103 45.100 -0.025 0.000 0.729 105 G HN 2.592 nan 8.290 nan 0.000 0.516 106 D N 0.754 121.118 120.400 -0.059 0.000 2.378 106 D HA 0.236 4.876 4.640 0.000 0.000 0.265 106 D C -0.403 175.820 176.300 -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 0.421 nan 8.370 nan 0.000 0.516 107 N N 1.079 119.656 118.700 -0.204 0.000 2.377 107 N HA 0.147 4.887 4.740 0.000 0.000 0.299 107 N C -0.357 174.951 175.510 -0.336 0.000 1.251 107 N CA 0.163 52.976 53.050 -0.395 0.000 1.130 107 N CB 0.158 38.324 38.487 -0.536 0.000 1.487 107 N HN 0.478 nan 8.380 nan 0.000 0.490 108 A N 2.851 125.547 122.820 -0.206 0.000 2.342 108 A HA 0.554 4.874 4.320 0.000 0.000 0.323 108 A C -2.278 175.278 177.584 -0.047 0.000 1.125 108 A CA -1.746 50.222 52.037 -0.114 0.000 0.785 108 A CB 1.160 20.121 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 0.050 177.374 177.300 0.039 0.000 1.208 109 P CA 0.170 63.301 63.100 0.053 0.000 0.777 109 P CB 0.607 32.334 31.700 0.044 0.000 0.875 110 M N 1.190 120.814 119.600 0.040 0.000 3.101 110 M HA 0.249 4.729 4.480 0.000 0.000 0.236 110 M C 1.247 177.551 176.300 0.006 0.000 1.538 110 M CA 0.376 55.690 55.300 0.024 0.000 1.309 110 M CB -1.848 30.766 32.600 0.023 0.000 1.141 110 M HN 0.578 nan 8.290 nan 0.000 0.579 111 A N 0.958 123.737 122.820 -0.067 0.000 6.359 111 A HA -0.201 4.119 4.320 0.000 0.000 0.256 111 A C 0.091 177.676 177.584 0.002 0.000 2.122 111 A CA 1.738 53.702 52.037 -0.122 0.000 0.707 111 A CB -1.688 17.308 19.000 -0.007 0.000 1.048 111 A HN 1.077 nan 8.150 nan 0.000 0.373 112 Y N -4.469 115.841 120.300 0.017 0.000 2.986 112 Y HA 0.512 5.062 4.550 0.000 0.000 0.325 112 Y C 0.278 176.179 175.900 0.003 0.000 0.920 112 Y CA -0.314 57.791 58.100 0.009 0.000 1.075 112 Y CB -1.767 36.697 38.460 0.007 0.000 1.427 112 Y HN 1.643 nan 8.280 nan 0.000 0.559 113 I N 1.479 122.279 120.570 0.384 0.000 9.073 113 I HA -0.322 3.848 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 1.849 63.236 61.300 0.145 0.000 2.086 113 I CB -0.250 37.786 38.000 0.059 0.000 3.890 113 I HN 0.616 nan 8.210 nan 0.000 0.184 114 E N 2.969 123.146 120.200 -0.038 0.000 2.343 114 E HA 0.864 5.214 4.350 0.000 0.000 0.257 114 E C -1.726 174.825 176.600 -0.082 0.000 1.079 114 E CA -0.691 55.646 56.400 -0.106 0.000 0.891 114 E CB 2.319 31.953 29.700 -0.110 0.000 1.732 114 E HN 0.654 nan 8.360 nan 0.000 0.465 115 L N -0.387 120.790 121.223 -0.078 0.000 3.688 115 L HA 0.541 4.881 4.340 0.000 0.000 0.258 115 L C -0.414 176.445 176.870 -0.019 0.000 0.993 115 L CA -0.931 53.872 54.840 -0.062 0.000 1.283 115 L CB 0.355 42.279 42.059 -0.225 0.000 1.960 115 L HN 0.591 nan 8.230 nan 0.000 0.652 116 V N 2.480 122.389 119.914 -0.009 0.000 3.720 116 V HA -0.351 3.769 4.120 0.000 0.000 0.529 116 V C 1.276 177.378 176.094 0.014 0.000 0.693 116 V CA 2.141 64.448 62.300 0.012 0.000 2.199 116 V CB -0.437 31.426 31.823 0.067 0.000 2.412 116 V HN 1.288 nan 8.190 nan 0.000 0.504 117 D N -1.887 118.531 120.400 0.031 0.000 2.884 117 D HA -0.239 4.401 4.640 0.000 0.000 0.186 117 D C 0.811 177.122 176.300 0.018 0.000 1.520 117 D CA 1.699 55.709 54.000 0.018 0.000 1.997 117 D CB -0.625 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 2.277 122.787 120.500 0.017 0.000 3.559 118 R HA 0.343 4.683 4.340 0.000 0.000 0.273 118 R C -0.987 175.335 176.300 0.035 0.000 1.423 118 R CA -0.248 55.865 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 -0.002 nan 8.270 nan 0.000 0.667 119 S N 1.665 117.392 115.700 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 1.103 121.336 120.200 0.054 0.000 2.467 120 E HA 0.168 4.518 4.350 0.000 0.000 0.321 120 E C -0.534 176.086 176.600 0.034 0.000 1.388 120 E CA -0.311 56.114 56.400 0.043 0.000 1.508 120 E CB -0.345 29.382 29.700 0.045 0.000 1.250 120 E HN 0.090 nan 8.360 nan 0.000 0.500 121 K N 0.757 121.175 120.400 0.030 0.000 2.207 121 K HA 0.515 4.835 4.320 0.000 0.000 0.255 121 K C -0.011 176.600 176.600 0.019 0.000 0.941 121 K CA -1.289 55.011 56.287 0.023 0.000 0.825 121 K CB 1.764 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 2.558 125.387 122.820 0.015 0.000 3.029 122 A HA 0.025 4.345 4.320 0.000 0.000 0.251 122 A C 0.559 178.151 177.584 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 0.789 177.395 176.600 0.011 0.000 1.289 123 E CA 0.399 56.807 56.400 0.013 0.000 0.983 123 E CB 0.561 30.270 29.700 0.015 0.000 1.010 123 E HN 0.608 nan 8.360 nan 0.000 0.509 124 A N 0.244 123.070 122.820 0.010 0.000 3.540 124 A HA 0.781 5.101 4.320 0.000 0.000 0.180 124 A C -1.095 176.495 177.584 0.009 0.000 1.231 124 A CA -0.036 52.006 52.037 0.009 0.000 0.873 124 A CB 0.492 19.496 19.000 0.007 0.000 1.548 124 A HN 0.558 nan 8.150 nan 0.000 0.570 125 A N -0.996 121.828 122.820 0.008 0.000 2.271 125 A HA 0.758 5.078 4.320 0.000 0.000 0.317 125 A C -0.097 177.491 177.584 0.007 0.000 1.245 125 A CA 0.266 52.307 52.037 0.008 0.000 0.857 125 A CB 0.233 19.237 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 52.141 52.037 0.006 0.000 0.712 126 A CB 0.528 19.532 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