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 3i1t_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.375 55.300 0.126 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 R N 0.687 121.277 120.500 0.149 0.000 3.643 2 R HA -0.106 4.234 4.340 -0.000 0.000 0.466 2 R C -1.064 175.318 176.300 0.136 0.000 0.985 2 R CA 0.536 56.700 56.100 0.106 0.000 1.148 2 R CB -2.098 28.236 30.300 0.058 0.000 1.841 2 R HN 0.797 nan 8.270 nan 0.000 0.510 3 H N 2.632 121.699 119.070 -0.005 0.000 3.248 3 H HA 0.094 4.650 4.556 -0.000 0.000 0.258 3 H C 1.040 176.364 175.328 -0.007 0.000 0.923 3 H CA 1.255 57.300 56.048 -0.005 0.000 1.416 3 H CB 0.256 30.016 29.762 -0.005 0.000 1.523 3 H HN 0.064 nan 8.280 nan 0.000 0.528 4 R N 0.735 121.259 120.500 0.039 0.000 3.946 4 R HA -0.251 4.089 4.340 -0.000 0.000 0.329 4 R C 0.916 177.229 176.300 0.022 0.000 1.209 4 R CA 0.989 57.101 56.100 0.021 0.000 0.909 4 R CB -1.464 28.854 30.300 0.030 0.000 1.355 4 R HN 0.647 nan 8.270 nan 0.000 0.539 5 K N 0.711 121.129 120.400 0.029 0.000 2.558 5 K HA 0.164 4.484 4.320 -0.000 0.000 0.276 5 K C 0.487 177.088 176.600 0.001 0.000 1.098 5 K CA 0.774 57.072 56.287 0.018 0.000 0.881 5 K CB 0.284 32.797 32.500 0.023 0.000 1.074 5 K HN 0.131 nan 8.250 nan 0.000 0.487 6 S N -3.156 112.540 115.700 -0.006 0.000 2.660 6 S HA 0.506 4.976 4.470 -0.000 0.000 0.264 6 S C -0.658 173.927 174.600 -0.025 0.000 1.131 6 S CA -0.047 58.143 58.200 -0.017 0.000 0.846 6 S CB 0.437 63.624 63.200 -0.021 0.000 1.151 6 S HN 1.203 nan 8.310 nan 0.000 0.486 7 G N 1.488 110.266 108.800 -0.037 0.000 2.509 7 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.259 7 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.259 7 G C -0.355 174.520 174.900 -0.041 0.000 1.169 7 G CA 0.472 45.539 45.100 -0.055 0.000 0.953 7 G HN 1.172 nan 8.290 nan 0.000 0.563 8 R N -0.624 119.851 120.500 -0.041 0.000 3.325 8 R HA 0.242 4.582 4.340 -0.000 0.000 0.296 8 R C 0.821 177.121 176.300 0.000 0.000 1.157 8 R CA 0.528 56.622 56.100 -0.010 0.000 1.156 8 R CB 0.178 30.483 30.300 0.007 0.000 1.293 8 R HN 0.834 nan 8.270 nan 0.000 0.405 9 Q N 3.974 123.780 119.800 0.010 0.000 2.248 9 Q HA -0.148 4.192 4.340 -0.000 0.000 0.208 9 Q C 0.588 176.619 176.000 0.051 0.000 0.984 9 Q CA 1.351 57.166 55.803 0.021 0.000 0.875 9 Q CB 0.110 28.860 28.738 0.020 0.000 0.910 9 Q HN 0.575 nan 8.270 nan 0.000 0.433 10 L N -0.645 120.615 121.223 0.061 0.000 6.998 10 L HA -0.330 4.010 4.340 -0.000 0.000 0.153 10 L C -0.321 176.594 176.870 0.075 0.000 1.261 10 L CA 1.922 56.814 54.840 0.088 0.000 1.569 10 L CB -1.207 40.943 42.059 0.151 0.000 2.621 10 L HN 0.482 nan 8.230 nan 0.000 1.065 11 N N -0.053 118.696 118.700 0.083 0.000 2.908 11 N HA 0.504 5.244 4.740 -0.000 0.000 0.316 11 N C -0.282 175.243 175.510 0.025 0.000 1.619 11 N CA -0.311 52.767 53.050 0.046 0.000 1.045 11 N CB 0.675 39.180 38.487 0.029 0.000 1.357 11 N HN 0.320 nan 8.380 nan 0.000 0.501 12 R N -0.322 120.210 120.500 0.053 0.000 2.907 12 R HA 0.337 4.677 4.340 -0.000 0.000 0.266 12 R C -0.389 175.946 176.300 0.058 0.000 1.031 12 R CA -0.665 55.429 56.100 -0.009 0.000 0.904 12 R CB 0.218 30.400 30.300 -0.196 0.000 1.358 12 R HN 0.231 nan 8.270 nan 0.000 0.438 13 N N -0.983 117.747 118.700 0.050 0.000 2.185 13 N HA 0.200 4.940 4.740 -0.000 0.000 0.243 13 N C 0.350 175.912 175.510 0.086 0.000 1.276 13 N CA 0.703 53.788 53.050 0.058 0.000 0.941 13 N CB -0.769 37.742 38.487 0.040 0.000 1.129 13 N HN 0.298 nan 8.380 nan 0.000 0.417 14 S N -1.381 114.368 115.700 0.081 0.000 3.200 14 S HA 0.080 4.550 4.470 -0.000 0.000 0.209 14 S C 1.705 176.353 174.600 0.079 0.000 0.869 14 S CA 0.233 58.470 58.200 0.061 0.000 0.820 14 S CB -0.830 62.390 63.200 0.033 0.000 0.834 14 S HN 0.613 nan 8.310 nan 0.000 0.622 15 S N 1.717 117.463 115.700 0.077 0.000 2.528 15 S HA -0.163 4.307 4.470 -0.000 0.000 0.244 15 S C 1.462 176.135 174.600 0.121 0.000 0.982 15 S CA 1.105 59.352 58.200 0.078 0.000 0.953 15 S CB -0.744 62.495 63.200 0.065 0.000 0.754 15 S HN 0.636 nan 8.310 nan 0.000 0.529 16 H N 2.173 121.273 119.070 0.049 0.000 2.266 16 H HA 0.166 4.722 4.556 -0.000 0.000 0.308 16 H C 1.358 176.756 175.328 0.117 0.000 1.057 16 H CA 0.854 56.944 56.048 0.069 0.000 1.330 16 H CB -0.058 29.739 29.762 0.059 0.000 1.400 16 H HN 0.338 nan 8.280 nan 0.000 0.503 17 R N 1.060 121.638 120.500 0.131 0.000 2.514 17 R HA -0.054 4.286 4.340 -0.000 0.000 0.216 17 R C 1.639 177.946 176.300 0.011 0.000 1.295 17 R CA 0.300 56.465 56.100 0.107 0.000 1.246 17 R CB 0.141 30.491 30.300 0.085 0.000 1.057 17 R HN 0.546 nan 8.270 nan 0.000 0.490 18 Q N -1.058 118.769 119.800 0.046 0.000 2.445 18 Q HA 0.115 4.455 4.340 -0.000 0.000 0.257 18 Q C 0.987 177.025 176.000 0.063 0.000 0.806 18 Q CA 0.493 56.311 55.803 0.026 0.000 0.987 18 Q CB 0.491 29.239 28.738 0.017 0.000 1.248 18 Q HN 0.289 nan 8.270 nan 0.000 0.542 19 A N 0.523 123.371 122.820 0.047 0.000 2.348 19 A HA 0.159 4.479 4.320 -0.000 0.000 0.224 19 A C 1.647 179.225 177.584 -0.009 0.000 1.227 19 A CA 0.206 52.261 52.037 0.030 0.000 0.885 19 A CB -0.062 18.956 19.000 0.030 0.000 0.933 19 A HN 0.392 nan 8.150 nan 0.000 0.506 20 M N -1.422 118.158 119.600 -0.033 0.000 2.216 20 M HA 0.247 4.727 4.480 -0.000 0.000 0.264 20 M C 0.443 176.674 176.300 -0.115 0.000 1.080 20 M CA 1.744 56.950 55.300 -0.158 0.000 1.153 20 M CB -0.244 32.139 32.600 -0.361 0.000 1.356 20 M HN 0.201 nan 8.290 nan 0.000 0.432 21 F N 0.305 120.188 119.950 -0.112 0.000 2.754 21 F HA 0.223 4.750 4.527 -0.000 0.000 0.303 21 F C 1.816 177.586 175.800 -0.050 0.000 1.196 21 F CA 0.396 58.355 58.000 -0.068 0.000 1.416 21 F CB -0.747 38.220 39.000 -0.055 0.000 1.092 21 F HN 0.242 nan 8.300 nan 0.000 0.541 22 R N -0.531 120.017 120.500 0.080 0.000 2.508 22 R HA 0.167 4.507 4.340 -0.000 0.000 0.300 22 R C 0.703 177.002 176.300 -0.001 0.000 0.970 22 R CA 0.250 56.374 56.100 0.041 0.000 1.102 22 R CB 0.124 30.450 30.300 0.043 0.000 1.246 22 R HN 0.029 nan 8.270 nan 0.000 0.539 23 N N -0.389 118.289 118.700 -0.036 0.000 2.325 23 N HA 0.024 4.764 4.740 -0.000 0.000 0.220 23 N C 0.997 176.464 175.510 -0.073 0.000 1.176 23 N CA 0.273 53.293 53.050 -0.050 0.000 0.861 23 N CB 0.368 38.818 38.487 -0.062 0.000 1.230 23 N HN 0.140 nan 8.380 nan 0.000 0.479 24 M N 0.025 119.551 119.600 -0.123 0.000 2.441 24 M HA 0.341 4.821 4.480 -0.000 0.000 0.244 24 M C 1.032 177.278 176.300 -0.089 0.000 1.122 24 M CA 0.249 55.457 55.300 -0.154 0.000 1.041 24 M CB 0.437 32.856 32.600 -0.301 0.000 1.438 24 M HN 0.060 nan 8.290 nan 0.000 0.484 25 A N -0.315 122.484 122.820 -0.035 0.000 2.081 25 A HA 0.299 4.619 4.320 -0.000 0.000 0.214 25 A C 1.877 179.468 177.584 0.012 0.000 1.158 25 A CA 0.869 52.913 52.037 0.011 0.000 0.724 25 A CB -0.603 18.426 19.000 0.049 0.000 0.826 25 A HN 0.561 nan 8.150 nan 0.000 0.463 26 G N -1.201 107.601 108.800 0.004 0.000 3.189 26 G HA2 0.279 4.239 3.960 -0.000 0.000 0.225 26 G HA3 0.279 4.239 3.960 -0.000 0.000 0.225 26 G C 0.760 175.693 174.900 0.055 0.000 1.159 26 G CA 0.771 45.880 45.100 0.015 0.000 0.763 26 G HN 0.367 nan 8.290 nan 0.000 0.549 27 S N -0.397 115.336 115.700 0.055 0.000 2.559 27 S HA 0.225 4.695 4.470 -0.000 0.000 0.226 27 S C 1.482 176.172 174.600 0.150 0.000 1.000 27 S CA -0.405 57.865 58.200 0.116 0.000 0.948 27 S CB 0.503 63.685 63.200 -0.030 0.000 0.870 27 S HN 0.366 nan 8.310 nan 0.000 0.497 28 L N 1.395 122.672 121.223 0.092 0.000 2.435 28 L HA 0.311 4.651 4.340 -0.000 0.000 0.195 28 L C 0.501 177.417 176.870 0.078 0.000 1.072 28 L CA 0.417 55.307 54.840 0.084 0.000 0.833 28 L CB 0.201 42.290 42.059 0.050 0.000 1.081 28 L HN 0.141 nan 8.230 nan 0.000 0.485 29 V N 0.132 120.076 119.914 0.050 0.000 1.956 29 V HA 0.304 4.424 4.120 -0.000 0.000 0.248 29 V C 0.615 176.702 176.094 -0.011 0.000 1.615 29 V CA 0.552 62.866 62.300 0.024 0.000 1.558 29 V CB -0.573 31.258 31.823 0.014 0.000 1.529 29 V HN 0.721 nan 8.190 nan 0.000 0.505 30 R N 0.762 121.236 120.500 -0.043 0.000 1.569 30 R HA 0.035 4.375 4.340 -0.000 0.000 0.032 30 R C 0.970 177.055 176.300 -0.358 0.000 0.811 30 R CA 0.936 56.915 56.100 -0.201 0.000 3.393 30 R CB -0.532 29.627 30.300 -0.236 0.000 0.779 30 R HN 0.588 nan 8.270 nan 0.000 0.572 31 H N 0.980 120.053 119.070 0.006 0.000 3.046 31 H HA 0.408 4.964 4.556 -0.000 0.000 0.262 31 H C 0.018 175.359 175.328 0.022 0.000 1.044 31 H CA 0.459 56.513 56.048 0.010 0.000 1.209 31 H CB 0.954 30.717 29.762 0.001 0.000 1.507 31 H HN 0.144 nan 8.280 nan 0.000 0.507 32 E N -0.585 119.683 120.200 0.114 0.000 3.991 32 E HA -0.217 4.133 4.350 -0.000 0.000 0.331 32 E C -0.074 176.589 176.600 0.105 0.000 0.628 32 E CA 1.599 58.055 56.400 0.095 0.000 1.192 32 E CB -1.555 28.188 29.700 0.072 0.000 1.683 32 E HN 0.510 nan 8.360 nan 0.000 0.416 33 I N -0.513 120.125 120.570 0.113 0.000 3.074 33 I HA 0.647 4.817 4.170 -0.000 0.000 0.310 33 I C -0.051 176.096 176.117 0.050 0.000 1.153 33 I CA -1.073 60.287 61.300 0.100 0.000 0.993 33 I CB 2.349 40.427 38.000 0.130 0.000 1.237 33 I HN -0.156 nan 8.210 nan 0.000 0.443 34 I N 1.683 122.256 120.570 0.005 0.000 2.775 34 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 34 I C -1.404 174.568 176.117 -0.243 0.000 1.287 34 I CA -0.734 60.507 61.300 -0.098 0.000 1.029 34 I CB 2.865 40.816 38.000 -0.082 0.000 1.282 34 I HN 0.580 nan 8.210 nan 0.000 0.426 35 K N 3.659 123.852 120.400 -0.345 0.000 2.413 35 K HA 0.744 5.064 4.320 -0.000 0.000 0.257 35 K C -0.671 175.741 176.600 -0.313 0.000 0.946 35 K CA -0.577 55.385 56.287 -0.542 0.000 0.823 35 K CB 2.633 34.708 32.500 -0.707 0.000 1.109 35 K HN 0.594 nan 8.250 nan 0.000 0.427 36 T N 0.154 114.556 114.554 -0.253 0.000 2.647 36 T HA 0.209 4.559 4.350 -0.000 0.000 0.302 36 T C -0.960 173.671 174.700 -0.115 0.000 1.389 36 T CA -0.531 61.471 62.100 -0.164 0.000 1.037 36 T CB 0.957 69.731 68.868 -0.157 0.000 1.755 36 T HN 0.484 nan 8.240 nan 0.000 0.467 37 T N 2.874 117.378 114.554 -0.084 0.000 2.916 37 T HA 0.185 4.535 4.350 -0.000 0.000 0.303 37 T C 1.450 176.125 174.700 -0.041 0.000 1.025 37 T CA -0.126 61.944 62.100 -0.050 0.000 1.142 37 T CB 0.696 69.546 68.868 -0.030 0.000 0.947 37 T HN 0.493 nan 8.240 nan 0.000 0.544 38 L N 5.918 127.122 121.223 -0.031 0.000 1.990 38 L HA 0.007 4.347 4.340 -0.000 0.000 0.213 38 L C -0.821 176.046 176.870 -0.005 0.000 1.072 38 L CA 2.015 56.842 54.840 -0.022 0.000 0.755 38 L CB -1.565 40.478 42.059 -0.027 0.000 0.889 38 L HN 0.469 nan 8.230 nan 0.000 0.432 39 P HA -0.202 nan 4.420 nan 0.000 0.216 39 P C 1.526 178.857 177.300 0.052 0.000 1.153 39 P CA 1.708 64.823 63.100 0.026 0.000 0.858 39 P CB -0.070 31.647 31.700 0.028 0.000 0.789 40 K N -0.933 119.486 120.400 0.031 0.000 2.155 40 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 40 K C 1.953 178.562 176.600 0.014 0.000 1.052 40 K CA 1.072 57.377 56.287 0.031 0.000 0.948 40 K CB -0.319 32.144 32.500 -0.061 0.000 0.728 40 K HN -0.014 nan 8.250 nan 0.000 0.448 41 A N 1.474 124.287 122.820 -0.012 0.000 1.854 41 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 41 A C 1.848 179.451 177.584 0.032 0.000 1.192 41 A CA 1.328 53.357 52.037 -0.013 0.000 0.611 41 A CB -0.272 18.709 19.000 -0.032 0.000 0.832 41 A HN 0.179 nan 8.150 nan 0.000 0.442 42 K N -0.152 120.267 120.400 0.030 0.000 2.113 42 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 42 K C 1.949 178.582 176.600 0.055 0.000 1.047 42 K CA 1.551 57.855 56.287 0.027 0.000 0.928 42 K CB -0.083 32.427 32.500 0.016 0.000 0.716 42 K HN 0.440 nan 8.250 nan 0.000 0.446 43 E N 0.715 120.985 120.200 0.116 0.000 2.047 43 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 43 E C 1.994 178.749 176.600 0.257 0.000 0.987 43 E CA 0.762 57.270 56.400 0.179 0.000 0.799 43 E CB -0.284 29.612 29.700 0.327 0.000 0.752 43 E HN 0.171 nan 8.360 nan 0.000 0.449 44 L N 1.607 123.022 121.223 0.320 0.000 2.349 44 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 44 L C 2.057 179.006 176.870 0.132 0.000 1.130 44 L CA 1.358 56.365 54.840 0.277 0.000 0.791 44 L CB -0.147 41.949 42.059 0.062 0.000 0.918 44 L HN -0.047 nan 8.230 nan 0.000 0.444 45 R N -0.313 120.229 120.500 0.070 0.000 2.066 45 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 45 R C 1.910 178.206 176.300 -0.007 0.000 1.131 45 R CA 1.637 57.742 56.100 0.009 0.000 0.955 45 R CB -0.405 29.883 30.300 -0.021 0.000 0.851 45 R HN 0.354 nan 8.270 nan 0.000 0.432 46 R N 0.392 120.889 120.500 -0.006 0.000 2.395 46 R HA -0.019 4.321 4.340 -0.000 0.000 0.203 46 R C 1.067 177.352 176.300 -0.025 0.000 1.076 46 R CA 0.359 56.439 56.100 -0.034 0.000 1.059 46 R CB 0.046 30.316 30.300 -0.051 0.000 0.860 46 R HN 0.116 nan 8.270 nan 0.000 0.476 47 V N -1.840 118.082 119.914 0.015 0.000 3.102 47 V HA -0.045 4.075 4.120 -0.000 0.000 0.225 47 V C 1.861 177.977 176.094 0.036 0.000 1.301 47 V CA 0.275 62.594 62.300 0.033 0.000 1.308 47 V CB 0.312 32.195 31.823 0.101 0.000 1.129 47 V HN -0.027 nan 8.190 nan 0.000 0.502 48 V N 0.618 120.559 119.914 0.045 0.000 2.287 48 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 48 V C 2.382 178.491 176.094 0.024 0.000 1.053 48 V CA 2.526 64.846 62.300 0.033 0.000 1.027 48 V CB -0.532 31.310 31.823 0.032 0.000 0.646 48 V HN 0.603 nan 8.190 nan 0.000 0.447 49 E N -0.390 119.813 120.200 0.004 0.000 2.072 49 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 49 E C -0.208 176.420 176.600 0.047 0.000 0.985 49 E CA 1.451 57.856 56.400 0.009 0.000 0.801 49 E CB -0.944 28.663 29.700 -0.154 0.000 0.750 49 E HN 0.553 nan 8.360 nan 0.000 0.452 50 P HA -0.141 nan 4.420 nan 0.000 0.218 50 P C 1.085 178.397 177.300 0.021 0.000 1.149 50 P CA 0.998 64.109 63.100 0.018 0.000 0.817 50 P CB 0.046 31.747 31.700 0.001 0.000 0.785 51 L N -1.356 119.873 121.223 0.011 0.000 2.633 51 L HA -0.040 4.300 4.340 -0.000 0.000 0.235 51 L C 1.789 178.613 176.870 -0.077 0.000 1.163 51 L CA 0.845 55.675 54.840 -0.017 0.000 0.859 51 L CB -0.390 41.666 42.059 -0.005 0.000 0.973 51 L HN 0.038 nan 8.230 nan 0.000 0.451 52 I N -1.920 118.631 120.570 -0.033 0.000 4.032 52 I HA -0.078 4.092 4.170 -0.000 0.000 0.313 52 I C 1.976 178.037 176.117 -0.093 0.000 1.272 52 I CA 0.438 61.682 61.300 -0.094 0.000 1.307 52 I CB 0.224 38.184 38.000 -0.065 0.000 1.155 52 I HN 0.112 nan 8.210 nan 0.000 0.431 53 T N 2.149 116.716 114.554 0.022 0.000 3.023 53 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 53 T C 1.813 176.512 174.700 -0.002 0.000 1.093 53 T CA 0.858 62.981 62.100 0.037 0.000 1.129 53 T CB -0.140 68.782 68.868 0.090 0.000 0.899 53 T HN 0.408 nan 8.240 nan 0.000 0.491 54 L N -0.778 120.431 121.223 -0.023 0.000 2.463 54 L HA 0.595 4.935 4.340 -0.000 0.000 0.219 54 L C 2.389 179.205 176.870 -0.091 0.000 1.088 54 L CA 0.368 55.214 54.840 0.009 0.000 0.849 54 L CB -0.435 41.661 42.059 0.062 0.000 1.012 54 L HN 0.102 nan 8.230 nan 0.000 0.468 55 A N 0.355 122.951 122.820 -0.373 0.000 2.206 55 A HA -0.045 4.275 4.320 -0.000 0.000 0.211 55 A C 2.271 179.552 177.584 -0.505 0.000 1.158 55 A CA 0.803 52.228 52.037 -1.020 0.000 0.761 55 A CB -0.381 18.060 19.000 -0.932 0.000 0.801 55 A HN 0.471 nan 8.150 nan 0.000 0.473 56 K N 0.040 120.319 120.400 -0.202 0.000 2.366 56 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 56 K C 1.206 177.812 176.600 0.011 0.000 1.044 56 K CA 1.267 57.502 56.287 -0.085 0.000 0.973 56 K CB -0.014 32.449 32.500 -0.062 0.000 0.767 56 K HN 0.674 nan 8.250 nan 0.000 0.475 57 T N -2.566 112.033 114.554 0.074 0.000 2.850 57 T HA 0.252 4.602 4.350 -0.000 0.000 0.269 57 T C 0.255 175.133 174.700 0.296 0.000 1.075 57 T CA -0.668 61.519 62.100 0.144 0.000 0.987 57 T CB 1.194 70.135 68.868 0.123 0.000 1.889 57 T HN -0.079 nan 8.240 nan 0.000 0.584 58 D N -0.861 119.675 120.400 0.226 0.000 3.766 58 D HA 0.380 5.020 4.640 -0.000 0.000 0.154 58 D C -0.467 175.856 176.300 0.038 0.000 1.496 58 D CA 1.067 55.165 54.000 0.164 0.000 1.389 58 D CB 0.771 41.624 40.800 0.088 0.000 1.737 58 D HN 0.964 nan 8.370 nan 0.000 0.404 59 S N -1.093 114.602 115.700 -0.008 0.000 3.522 59 S HA -0.163 4.307 4.470 -0.000 0.000 0.829 59 S C 1.278 175.842 174.600 -0.061 0.000 1.219 59 S CA 0.703 58.891 58.200 -0.019 0.000 1.016 59 S CB -0.995 62.214 63.200 0.014 0.000 0.587 59 S HN 0.911 nan 8.310 nan 0.000 0.357 60 V N 1.902 121.787 119.914 -0.047 0.000 2.867 60 V HA 0.153 4.273 4.120 -0.000 0.000 0.260 60 V C 2.528 178.596 176.094 -0.043 0.000 1.099 60 V CA 2.344 64.611 62.300 -0.056 0.000 1.122 60 V CB -2.132 29.668 31.823 -0.039 0.000 0.708 60 V HN 1.506 nan 8.190 nan 0.000 0.490 61 A N 1.724 124.533 122.820 -0.017 0.000 1.824 61 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 61 A C 1.214 178.814 177.584 0.027 0.000 1.209 61 A CA 1.501 53.544 52.037 0.011 0.000 0.614 61 A CB -0.936 18.082 19.000 0.030 0.000 0.852 61 A HN 0.650 nan 8.150 nan 0.000 0.447 62 N N -0.428 118.307 118.700 0.059 0.000 2.470 62 N HA 0.461 5.201 4.740 -0.000 0.000 0.268 62 N C 0.457 175.901 175.510 -0.110 0.000 1.136 62 N CA 0.424 53.562 53.050 0.146 0.000 0.961 62 N CB 1.418 40.132 38.487 0.378 0.000 1.067 62 N HN 0.494 nan 8.380 nan 0.000 0.468 63 R N 0.490 120.979 120.500 -0.019 0.000 1.824 63 R HA -0.081 4.259 4.340 -0.000 0.000 0.369 63 R C 0.631 177.007 176.300 0.126 0.000 0.207 63 R CA 0.525 56.541 56.100 -0.140 0.000 1.427 63 R CB -0.695 29.402 30.300 -0.339 0.000 1.829 63 R HN 0.572 nan 8.270 nan 0.000 0.191 64 R N -0.686 119.876 120.500 0.104 0.000 2.107 64 R HA 0.282 4.622 4.340 -0.000 0.000 0.195 64 R C 1.286 177.677 176.300 0.153 0.000 1.214 64 R CA 0.723 56.883 56.100 0.099 0.000 1.129 64 R CB -0.265 30.037 30.300 0.003 0.000 1.045 64 R HN -0.081 nan 8.270 nan 0.000 0.489 65 L N 1.415 122.709 121.223 0.120 0.000 2.079 65 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 65 L C 2.443 179.411 176.870 0.165 0.000 1.081 65 L CA 2.020 56.933 54.840 0.122 0.000 0.752 65 L CB -0.670 41.449 42.059 0.100 0.000 0.896 65 L HN 0.273 nan 8.230 nan 0.000 0.433 66 A N -1.639 121.314 122.820 0.222 0.000 1.968 66 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 66 A C 2.224 179.948 177.584 0.233 0.000 1.169 66 A CA 0.994 53.184 52.037 0.255 0.000 0.638 66 A CB -0.761 18.519 19.000 0.467 0.000 0.812 66 A HN 0.345 nan 8.150 nan 0.000 0.446 67 F N 1.076 121.086 119.950 0.099 0.000 2.113 67 F HA -0.021 4.506 4.527 0.000 0.000 0.297 67 F C 2.555 178.388 175.800 0.054 0.000 1.103 67 F CA 0.775 58.815 58.000 0.067 0.000 1.248 67 F CB -0.714 38.305 39.000 0.032 0.000 0.999 67 F HN 0.271 nan 8.300 nan 0.000 0.475 68 A N 1.597 124.659 122.820 0.403 0.000 1.870 68 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 68 A C 1.111 178.802 177.584 0.177 0.000 1.224 68 A CA 1.706 53.896 52.037 0.256 0.000 0.650 68 A CB -1.157 17.931 19.000 0.147 0.000 0.836 68 A HN 0.405 nan 8.150 nan 0.000 0.454 69 R N 0.080 120.656 120.500 0.126 0.000 2.449 69 R HA 0.255 4.595 4.340 -0.000 0.000 0.296 69 R C -0.556 175.776 176.300 0.053 0.000 1.047 69 R CA 0.766 56.914 56.100 0.081 0.000 1.018 69 R CB -1.116 29.223 30.300 0.065 0.000 0.962 69 R HN 0.365 nan 8.270 nan 0.000 0.428 70 T N 1.621 116.196 114.554 0.035 0.000 3.318 70 T HA -0.187 4.163 4.350 -0.000 0.000 0.428 70 T C 0.379 175.024 174.700 -0.091 0.000 0.768 70 T CA 0.959 63.053 62.100 -0.011 0.000 2.218 70 T CB -1.011 67.849 68.868 -0.015 0.000 1.689 70 T HN 0.743 nan 8.240 nan 0.000 0.671 71 R N 2.049 122.524 120.500 -0.041 0.000 2.637 71 R HA 0.211 4.551 4.340 -0.000 0.000 0.331 71 R C -0.446 175.704 176.300 -0.251 0.000 1.166 71 R CA 0.353 56.388 56.100 -0.108 0.000 0.993 71 R CB 0.030 30.425 30.300 0.159 0.000 1.012 71 R HN 0.455 nan 8.270 nan 0.000 0.461 72 D N 2.939 123.013 120.400 -0.543 0.000 2.369 72 D HA 0.078 4.718 4.640 -0.000 0.000 0.212 72 D C -0.629 175.433 176.300 -0.396 0.000 1.326 72 D CA -0.583 53.217 54.000 -0.334 0.000 0.933 72 D CB 0.763 41.466 40.800 -0.161 0.000 1.516 72 D HN 0.481 nan 8.370 nan 0.000 0.557 73 N N 1.670 120.187 118.700 -0.306 0.000 2.459 73 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 73 N C 1.461 176.927 175.510 -0.073 0.000 1.046 73 N CA 0.531 53.483 53.050 -0.163 0.000 0.904 73 N CB 0.162 38.644 38.487 -0.008 0.000 0.964 73 N HN 0.629 nan 8.380 nan 0.000 0.444 74 E N 0.950 121.109 120.200 -0.069 0.000 2.160 74 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 74 E C 1.496 178.074 176.600 -0.037 0.000 0.991 74 E CA 1.217 57.592 56.400 -0.042 0.000 0.810 74 E CB -0.024 29.651 29.700 -0.042 0.000 0.742 74 E HN 0.599 nan 8.360 nan 0.000 0.466 75 I N -1.623 118.915 120.570 -0.053 0.000 3.854 75 I HA 0.028 4.198 4.170 -0.000 0.000 0.312 75 I C 2.025 178.155 176.117 0.022 0.000 1.273 75 I CA 0.216 61.501 61.300 -0.025 0.000 1.298 75 I CB 0.393 38.372 38.000 -0.036 0.000 1.071 75 I HN 0.020 nan 8.210 nan 0.000 0.428 76 V N -0.358 119.563 119.914 0.013 0.000 2.970 76 V HA 0.155 4.275 4.120 -0.000 0.000 0.260 76 V C 2.453 178.660 176.094 0.188 0.000 1.100 76 V CA 1.245 63.635 62.300 0.148 0.000 1.122 76 V CB -1.218 30.636 31.823 0.051 0.000 0.721 76 V HN 0.425 nan 8.190 nan 0.000 0.483 77 A N 0.870 123.741 122.820 0.085 0.000 1.835 77 A HA -0.030 4.290 4.320 -0.000 0.000 0.213 77 A C 2.211 179.842 177.584 0.079 0.000 1.210 77 A CA 1.661 53.741 52.037 0.072 0.000 0.605 77 A CB -0.700 18.315 19.000 0.026 0.000 0.860 77 A HN 0.465 nan 8.150 nan 0.000 0.447 78 K N -0.616 119.810 120.400 0.043 0.000 2.281 78 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 78 K C 0.309 176.927 176.600 0.031 0.000 1.046 78 K CA 0.511 56.811 56.287 0.023 0.000 0.938 78 K CB -0.480 32.021 32.500 0.001 0.000 0.737 78 K HN 0.490 nan 8.250 nan 0.000 0.458 79 L N -0.411 120.852 121.223 0.066 0.000 2.375 79 L HA 0.193 4.533 4.340 -0.000 0.000 0.268 79 L C 0.435 177.402 176.870 0.162 0.000 1.058 79 L CA -0.446 54.387 54.840 -0.012 0.000 0.803 79 L CB 0.506 42.496 42.059 -0.116 0.000 1.212 79 L HN 0.209 nan 8.230 nan 0.000 0.451 80 F N -0.830 119.125 119.950 0.009 0.000 2.559 80 F HA -0.389 4.138 4.527 -0.000 0.000 0.681 80 F C 1.264 177.062 175.800 -0.003 0.000 0.488 80 F CA 1.536 59.540 58.000 0.006 0.000 0.759 80 F CB -1.113 37.894 39.000 0.012 0.000 1.634 80 F HN 0.559 nan 8.300 nan 0.000 0.264 81 N N 0.607 119.424 118.700 0.194 0.000 2.322 81 N HA 0.234 4.974 4.740 -0.000 0.000 0.216 81 N C 0.804 176.336 175.510 0.037 0.000 1.144 81 N CA 1.005 54.112 53.050 0.095 0.000 0.830 81 N CB 0.784 39.319 38.487 0.080 0.000 1.034 81 N HN 0.813 nan 8.380 nan 0.000 0.484 82 E N -1.088 119.120 120.200 0.014 0.000 2.876 82 E HA 0.061 4.411 4.350 -0.000 0.000 0.286 82 E C 0.408 176.967 176.600 -0.069 0.000 1.128 82 E CA -0.144 56.237 56.400 -0.031 0.000 2.071 82 E CB -0.613 29.073 29.700 -0.023 0.000 2.256 82 E HN -0.060 nan 8.360 nan 0.000 1.056 83 L N 1.984 123.178 121.223 -0.050 0.000 2.093 83 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 83 L C 2.298 179.141 176.870 -0.046 0.000 1.085 83 L CA 2.289 57.116 54.840 -0.023 0.000 0.755 83 L CB -0.803 41.292 42.059 0.060 0.000 0.904 83 L HN 0.476 nan 8.230 nan 0.000 0.435 84 G N 0.078 108.825 108.800 -0.089 0.000 2.553 84 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 84 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 84 G C -0.668 174.198 174.900 -0.058 0.000 1.195 84 G CA 1.104 46.151 45.100 -0.088 0.000 0.779 84 G HN 0.319 nan 8.290 nan 0.000 0.577 85 P HA 0.007 nan 4.420 nan 0.000 0.213 85 P C 1.934 179.162 177.300 -0.121 0.000 1.170 85 P CA 0.935 63.996 63.100 -0.064 0.000 0.889 85 P CB -0.098 31.570 31.700 -0.053 0.000 0.782 86 R N -1.584 118.793 120.500 -0.204 0.000 2.170 86 R HA -0.088 4.252 4.340 -0.000 0.000 0.242 86 R C 0.684 176.675 176.300 -0.515 0.000 1.145 86 R CA 1.104 56.975 56.100 -0.382 0.000 0.984 86 R CB -0.581 29.400 30.300 -0.532 0.000 0.869 86 R HN 0.245 nan 8.270 nan 0.000 0.455 87 F N -1.236 118.606 119.950 -0.180 0.000 2.791 87 F HA 0.352 4.879 4.527 -0.000 0.000 0.308 87 F C 1.248 176.892 175.800 -0.261 0.000 1.138 87 F CA -0.775 57.052 58.000 -0.288 0.000 1.294 87 F CB 0.445 39.109 39.000 -0.559 0.000 0.975 87 F HN -0.086 nan 8.300 nan 0.000 0.512 88 A N -0.142 122.667 122.820 -0.019 0.000 1.878 88 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 88 A C 2.359 179.951 177.584 0.013 0.000 1.192 88 A CA 1.558 53.586 52.037 -0.014 0.000 0.619 88 A CB -0.776 18.213 19.000 -0.019 0.000 0.837 88 A HN 0.322 nan 8.150 nan 0.000 0.446 89 S N -0.001 115.708 115.700 0.016 0.000 2.370 89 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 89 S C 1.354 175.998 174.600 0.074 0.000 1.033 89 S CA 0.853 59.074 58.200 0.034 0.000 1.011 89 S CB -0.415 62.798 63.200 0.022 0.000 0.852 89 S HN 0.533 nan 8.310 nan 0.000 0.457 90 R N 1.354 121.925 120.500 0.119 0.000 2.822 90 R HA 0.488 4.828 4.340 -0.000 0.000 0.277 90 R C -0.411 176.016 176.300 0.212 0.000 1.102 90 R CA 0.592 56.812 56.100 0.201 0.000 1.207 90 R CB 0.292 30.804 30.300 0.354 0.000 1.139 90 R HN 0.452 nan 8.270 nan 0.000 0.557 91 A N 0.790 123.788 122.820 0.296 0.000 3.208 91 A HA 0.459 4.779 4.320 -0.000 0.000 0.252 91 A C -0.128 177.535 177.584 0.131 0.000 1.225 91 A CA 0.127 52.315 52.037 0.252 0.000 0.980 91 A CB 0.322 19.397 19.000 0.124 0.000 1.414 91 A HN 0.906 nan 8.150 nan 0.000 0.721 92 G N 0.101 108.909 108.800 0.013 0.000 1.876 92 G HA2 0.432 4.392 3.960 -0.000 0.000 0.059 92 G HA3 0.432 4.392 3.960 -0.000 0.000 0.059 92 G C 0.643 175.113 174.900 -0.716 0.000 0.755 92 G CA 0.351 45.250 45.100 -0.336 0.000 1.092 92 G HN 1.580 nan 8.290 nan 0.000 0.322 93 G N 0.727 109.329 108.800 -0.329 0.000 2.741 93 G HA2 0.460 4.420 3.960 -0.000 0.000 0.301 93 G HA3 0.460 4.420 3.960 -0.000 0.000 0.301 93 G C 0.194 174.984 174.900 -0.185 0.000 0.834 93 G CA -0.031 44.901 45.100 -0.280 0.000 1.683 93 G HN 0.445 nan 8.290 nan 0.000 0.506 94 Y N 1.025 121.125 120.300 -0.334 0.000 2.470 94 Y HA 0.320 4.870 4.550 -0.000 0.000 0.284 94 Y C 1.336 177.033 175.900 -0.338 0.000 1.188 94 Y CA -1.007 56.684 58.100 -0.682 0.000 1.269 94 Y CB -0.263 37.476 38.460 -1.201 0.000 1.094 94 Y HN 0.313 nan 8.280 nan 0.000 0.518 95 T N 0.315 114.815 114.554 -0.090 0.000 2.923 95 T HA 0.633 4.983 4.350 -0.000 0.000 0.311 95 T C -1.380 173.314 174.700 -0.011 0.000 1.183 95 T CA -0.797 61.286 62.100 -0.028 0.000 1.020 95 T CB 1.836 70.675 68.868 -0.049 0.000 1.165 95 T HN 0.141 nan 8.240 nan 0.000 0.482 96 R N 2.543 123.057 120.500 0.023 0.000 2.803 96 R HA 0.670 5.010 4.340 -0.000 0.000 0.276 96 R C 0.896 177.214 176.300 0.031 0.000 0.978 96 R CA -0.640 55.476 56.100 0.027 0.000 0.939 96 R CB 0.824 31.152 30.300 0.046 0.000 1.179 96 R HN 0.685 nan 8.270 nan 0.000 0.472 97 I N 0.635 121.220 120.570 0.024 0.000 2.927 97 I HA 0.264 4.434 4.170 -0.000 0.000 0.268 97 I C -0.210 175.941 176.117 0.056 0.000 1.153 97 I CA -0.059 61.259 61.300 0.029 0.000 1.459 97 I CB 0.179 38.184 38.000 0.009 0.000 1.149 97 I HN 0.479 nan 8.210 nan 0.000 0.443 98 L N 3.672 124.922 121.223 0.044 0.000 3.995 98 L HA -0.211 4.129 4.340 -0.000 0.000 0.513 98 L C 0.166 177.089 176.870 0.089 0.000 1.147 98 L CA 1.164 56.032 54.840 0.046 0.000 0.703 98 L CB -1.496 40.588 42.059 0.041 0.000 1.306 98 L HN 0.583 nan 8.230 nan 0.000 0.779 99 K N 0.007 120.436 120.400 0.048 0.000 2.322 99 K HA 0.386 4.706 4.320 -0.000 0.000 0.283 99 K C 1.220 177.843 176.600 0.038 0.000 1.042 99 K CA -0.095 56.221 56.287 0.049 0.000 0.958 99 K CB 0.995 33.492 32.500 -0.006 0.000 0.984 99 K HN 0.456 nan 8.250 nan 0.000 0.473 100 C N 1.295 120.650 119.300 0.091 0.000 3.544 100 C HA 0.655 5.115 4.460 -0.000 0.000 0.276 100 C C 0.971 175.934 174.990 -0.046 0.000 1.526 100 C CA 0.390 59.437 59.018 0.049 0.000 1.636 100 C CB -1.036 26.797 27.740 0.154 0.000 1.986 100 C HN 1.059 nan 8.230 nan 0.000 0.666 101 G N -1.092 107.676 108.800 -0.053 0.000 2.379 101 G HA2 0.426 4.386 3.960 -0.000 0.000 0.609 101 G HA3 0.426 4.386 3.960 -0.000 0.000 0.609 101 G C -0.878 173.967 174.900 -0.091 0.000 1.484 101 G CA -0.408 44.552 45.100 -0.234 0.000 0.921 101 G HN 1.142 nan 8.290 nan 0.000 0.658 102 F N -1.074 118.889 119.950 0.021 0.000 2.130 102 F HA -0.101 4.426 4.527 -0.000 0.000 0.425 102 F C 0.834 176.641 175.800 0.013 0.000 1.184 102 F CA 0.577 58.586 58.000 0.014 0.000 1.394 102 F CB -0.510 38.498 39.000 0.014 0.000 2.171 102 F HN 1.010 nan 8.300 nan 0.000 0.741 103 R N 2.512 123.126 120.500 0.190 0.000 2.543 103 R HA 0.790 5.130 4.340 -0.000 0.000 0.268 103 R C 1.228 177.577 176.300 0.080 0.000 1.067 103 R CA 0.074 56.235 56.100 0.101 0.000 1.142 103 R CB 1.088 31.421 30.300 0.055 0.000 1.110 103 R HN 0.602 nan 8.270 nan 0.000 0.549 104 A N 2.303 125.152 122.820 0.048 0.000 1.873 104 A HA -0.105 4.215 4.320 -0.000 0.000 0.211 104 A C 1.948 179.544 177.584 0.019 0.000 1.218 104 A CA 1.815 53.870 52.037 0.029 0.000 0.659 104 A CB -1.944 17.067 19.000 0.019 0.000 0.853 104 A HN 0.926 nan 8.150 nan 0.000 0.466 105 G N 0.582 109.390 108.800 0.013 0.000 2.639 105 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 105 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 105 G C 0.338 175.244 174.900 0.010 0.000 1.267 105 G CA 1.128 46.232 45.100 0.007 0.000 0.801 105 G HN 0.784 nan 8.290 nan 0.000 0.592 106 D N -0.326 120.084 120.400 0.017 0.000 2.350 106 D HA 0.058 4.698 4.640 -0.000 0.000 0.249 106 D C 0.018 176.344 176.300 0.043 0.000 1.119 106 D CA -0.663 53.351 54.000 0.024 0.000 0.886 106 D CB 0.331 41.146 40.800 0.024 0.000 1.195 106 D HN 0.246 nan 8.370 nan 0.000 0.437 107 N N 1.057 119.783 118.700 0.043 0.000 2.971 107 N HA 0.247 4.987 4.740 -0.000 0.000 0.294 107 N C -1.165 174.444 175.510 0.163 0.000 1.210 107 N CA -0.351 52.749 53.050 0.084 0.000 1.157 107 N CB -0.142 38.353 38.487 0.013 0.000 1.450 107 N HN 0.531 nan 8.380 nan 0.000 0.527 108 A N 3.138 126.053 122.820 0.157 0.000 2.343 108 A HA 0.474 4.794 4.320 -0.000 0.000 0.316 108 A C -2.476 175.162 177.584 0.090 0.000 1.104 108 A CA -1.581 50.523 52.037 0.112 0.000 0.768 108 A CB 1.160 20.195 19.000 0.057 0.000 1.213 108 A HN 0.343 nan 8.150 nan 0.000 0.456 109 P HA 0.056 nan 4.420 nan 0.000 0.259 109 P C -0.396 176.878 177.300 -0.043 0.000 1.211 109 P CA 0.598 63.659 63.100 -0.065 0.000 0.810 109 P CB 0.277 31.934 31.700 -0.072 0.000 0.815 110 M N 2.612 122.186 119.600 -0.044 0.000 2.371 110 M HA 0.690 5.170 4.480 -0.000 0.000 0.301 110 M C 0.588 176.868 176.300 -0.034 0.000 1.173 110 M CA -0.610 54.664 55.300 -0.042 0.000 1.020 110 M CB 1.667 34.249 32.600 -0.031 0.000 1.490 110 M HN 0.365 nan 8.290 nan 0.000 0.485 111 A N 0.226 123.012 122.820 -0.056 0.000 2.583 111 A HA 0.770 5.090 4.320 -0.000 0.000 0.299 111 A C -2.017 175.535 177.584 -0.053 0.000 1.258 111 A CA -0.440 51.604 52.037 0.012 0.000 0.682 111 A CB 1.302 20.305 19.000 0.004 0.000 1.332 111 A HN 0.740 nan 8.150 nan 0.000 0.485 112 Y N 0.005 120.289 120.300 -0.025 0.000 2.516 112 Y HA 0.352 4.902 4.550 -0.000 0.000 0.329 112 Y C -0.303 175.590 175.900 -0.010 0.000 1.095 112 Y CA -0.138 57.952 58.100 -0.017 0.000 1.213 112 Y CB 1.274 39.727 38.460 -0.013 0.000 1.109 112 Y HN 0.629 nan 8.280 nan 0.000 0.630 113 I N 3.612 124.215 120.570 0.056 0.000 2.452 113 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 113 I C -0.313 175.843 176.117 0.066 0.000 1.079 113 I CA 0.385 61.714 61.300 0.049 0.000 1.387 113 I CB 0.348 38.355 38.000 0.010 0.000 1.404 113 I HN 0.508 nan 8.210 nan 0.000 0.522 114 E N 8.041 128.291 120.200 0.082 0.000 2.413 114 E HA 0.297 4.647 4.350 -0.000 0.000 0.277 114 E C -1.723 174.938 176.600 0.103 0.000 0.958 114 E CA -0.784 55.674 56.400 0.096 0.000 0.779 114 E CB 1.747 31.518 29.700 0.118 0.000 1.278 114 E HN 0.629 nan 8.360 nan 0.000 0.456 115 L N 2.765 124.068 121.223 0.133 0.000 2.453 115 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 115 L C 1.895 178.911 176.870 0.243 0.000 1.182 115 L CA -0.450 54.517 54.840 0.211 0.000 0.858 115 L CB 0.646 42.876 42.059 0.284 0.000 1.120 115 L HN 0.461 nan 8.230 nan 0.000 0.474 116 V N 1.492 121.596 119.914 0.317 0.000 2.392 116 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 116 V C 1.575 177.801 176.094 0.220 0.000 1.059 116 V CA 2.104 64.562 62.300 0.265 0.000 1.051 116 V CB -0.638 31.367 31.823 0.303 0.000 0.658 116 V HN 1.051 nan 8.190 nan 0.000 0.455 117 D N 0.196 120.740 120.400 0.241 0.000 2.519 117 D HA -0.081 4.559 4.640 -0.000 0.000 0.238 117 D C 1.406 177.710 176.300 0.006 0.000 1.192 117 D CA -0.075 53.931 54.000 0.010 0.000 0.835 117 D CB -0.668 39.964 40.800 -0.280 0.000 0.975 117 D HN 0.309 nan 8.370 nan 0.000 0.490 118 R N 0.915 121.451 120.500 0.060 0.000 2.788 118 R HA 0.018 4.358 4.340 -0.000 0.000 0.264 118 R C 0.148 176.462 176.300 0.024 0.000 1.267 118 R CA -0.058 56.068 56.100 0.043 0.000 1.213 118 R CB -0.363 29.979 30.300 0.069 0.000 1.256 118 R HN 0.131 nan 8.270 nan 0.000 0.556 119 S N 0.065 115.770 115.700 0.009 0.000 4.053 119 S HA 0.006 4.476 4.470 -0.000 0.000 0.184 119 S C 0.238 174.836 174.600 -0.003 0.000 1.324 119 S CA -0.547 57.655 58.200 0.003 0.000 0.956 119 S CB 0.014 63.212 63.200 -0.003 0.000 1.503 119 S HN 0.326 nan 8.310 nan 0.000 0.440 120 E N 0.000 120.201 120.200 0.002 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.400 56.400 0.000 0.000 0.976 120 E CB 0.000 29.705 29.700 0.008 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440