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 1vt2_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 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.264 0.000 1.302 2 R N 0.524 120.977 120.500 -0.078 0.000 3.142 2 R HA -0.089 4.251 4.340 -0.000 0.000 0.498 2 R C -1.027 175.349 176.300 0.125 0.000 0.758 2 R CA 0.421 56.535 56.100 0.024 0.000 1.276 2 R CB -1.687 28.636 30.300 0.039 0.000 2.010 2 R HN 0.809 nan 8.270 nan 0.000 0.442 3 H N 3.231 122.299 119.070 -0.004 0.000 3.243 3 H HA 0.024 4.580 4.556 -0.000 0.000 0.267 3 H C 1.105 176.430 175.328 -0.005 0.000 0.875 3 H CA 1.288 57.334 56.048 -0.004 0.000 1.413 3 H CB 0.146 29.906 29.762 -0.004 0.000 1.459 3 H HN 0.087 nan 8.280 nan 0.000 0.536 4 R N 0.260 120.822 120.500 0.102 0.000 3.932 4 R HA -0.250 4.090 4.340 -0.000 0.000 0.318 4 R C 0.643 176.967 176.300 0.040 0.000 1.219 4 R CA 0.991 57.121 56.100 0.051 0.000 0.889 4 R CB -1.433 28.891 30.300 0.040 0.000 1.309 4 R HN 0.629 nan 8.270 nan 0.000 0.537 5 K N 0.961 121.387 120.400 0.044 0.000 2.156 5 K HA 0.285 4.605 4.320 -0.000 0.000 0.242 5 K C 0.243 176.850 176.600 0.012 0.000 1.033 5 K CA 0.270 56.568 56.287 0.020 0.000 0.878 5 K CB 0.745 33.253 32.500 0.013 0.000 1.057 5 K HN 0.101 nan 8.250 nan 0.000 0.505 6 S N -1.276 114.424 115.700 -0.000 0.000 2.727 6 S HA 0.669 5.139 4.470 -0.000 0.000 0.278 6 S C -0.460 174.130 174.600 -0.016 0.000 1.186 6 S CA 0.106 58.302 58.200 -0.006 0.000 0.836 6 S CB 0.877 64.071 63.200 -0.009 0.000 1.186 6 S HN 1.141 nan 8.310 nan 0.000 0.499 7 G N 1.408 110.195 108.800 -0.022 0.000 2.520 7 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.248 7 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.248 7 G C -0.356 174.530 174.900 -0.023 0.000 1.161 7 G CA 0.333 45.411 45.100 -0.036 0.000 0.946 7 G HN 1.112 nan 8.290 nan 0.000 0.565 8 R N -0.595 119.887 120.500 -0.030 0.000 4.298 8 R HA 0.210 4.550 4.340 -0.000 0.000 0.306 8 R C 0.792 177.084 176.300 -0.012 0.000 0.944 8 R CA 0.653 56.749 56.100 -0.007 0.000 1.258 8 R CB -0.013 30.297 30.300 0.018 0.000 1.313 8 R HN 0.869 nan 8.270 nan 0.000 0.502 9 Q N 4.270 124.068 119.800 -0.005 0.000 2.248 9 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 9 Q C 0.604 176.619 176.000 0.025 0.000 0.984 9 Q CA 1.309 57.112 55.803 -0.001 0.000 0.875 9 Q CB 0.119 28.858 28.738 0.002 0.000 0.910 9 Q HN 0.569 nan 8.270 nan 0.000 0.433 10 L N -0.443 120.805 121.223 0.042 0.000 5.886 10 L HA -0.327 4.013 4.340 -0.000 0.000 0.258 10 L C -0.504 176.403 176.870 0.063 0.000 1.210 10 L CA 1.901 56.785 54.840 0.073 0.000 1.438 10 L CB -1.069 41.067 42.059 0.129 0.000 2.185 10 L HN 0.512 nan 8.230 nan 0.000 0.893 11 N N 0.018 118.763 118.700 0.075 0.000 3.040 11 N HA 0.511 5.252 4.740 -0.000 0.000 0.305 11 N C -0.333 175.192 175.510 0.025 0.000 1.611 11 N CA -0.346 52.729 53.050 0.042 0.000 1.049 11 N CB 0.679 39.182 38.487 0.027 0.000 1.342 11 N HN 0.310 nan 8.380 nan 0.000 0.497 12 R N -0.267 120.258 120.500 0.042 0.000 2.902 12 R HA 0.343 4.683 4.340 -0.000 0.000 0.264 12 R C -0.188 176.127 176.300 0.025 0.000 1.059 12 R CA -0.711 55.370 56.100 -0.032 0.000 0.935 12 R CB 0.252 30.415 30.300 -0.228 0.000 1.325 12 R HN 0.308 nan 8.270 nan 0.000 0.438 13 N N -1.172 117.534 118.700 0.011 0.000 2.031 13 N HA 0.132 4.872 4.740 -0.000 0.000 0.226 13 N C 0.452 175.990 175.510 0.046 0.000 1.175 13 N CA 0.839 53.904 53.050 0.025 0.000 0.987 13 N CB -0.536 37.958 38.487 0.013 0.000 1.230 13 N HN 0.275 nan 8.380 nan 0.000 0.452 14 S N -1.872 113.857 115.700 0.048 0.000 3.429 14 S HA 0.090 4.560 4.470 -0.000 0.000 0.237 14 S C 1.373 175.994 174.600 0.035 0.000 1.037 14 S CA 0.045 58.259 58.200 0.022 0.000 0.806 14 S CB -0.732 62.469 63.200 0.001 0.000 0.882 14 S HN 0.571 nan 8.310 nan 0.000 0.556 15 S N 1.594 117.322 115.700 0.047 0.000 2.711 15 S HA -0.039 4.431 4.470 -0.000 0.000 0.237 15 S C 1.141 175.801 174.600 0.099 0.000 0.971 15 S CA 0.714 58.945 58.200 0.051 0.000 0.964 15 S CB -0.591 62.636 63.200 0.044 0.000 0.775 15 S HN 0.671 nan 8.310 nan 0.000 0.540 16 H N 1.599 120.679 119.070 0.016 0.000 2.430 16 H HA 0.263 4.819 4.556 -0.000 0.000 0.297 16 H C 0.868 176.244 175.328 0.080 0.000 1.016 16 H CA 0.031 56.106 56.048 0.044 0.000 1.294 16 H CB 0.265 30.051 29.762 0.039 0.000 1.465 16 H HN 0.376 nan 8.280 nan 0.000 0.547 17 R N 1.268 121.786 120.500 0.030 0.000 3.081 17 R HA 0.063 4.403 4.340 -0.000 0.000 0.280 17 R C 1.288 177.457 176.300 -0.219 0.000 1.372 17 R CA 0.054 56.082 56.100 -0.120 0.000 1.242 17 R CB 0.416 30.628 30.300 -0.148 0.000 1.316 17 R HN 0.430 nan 8.270 nan 0.000 0.585 18 Q N -0.830 118.923 119.800 -0.079 0.000 2.330 18 Q HA 0.154 4.494 4.340 -0.000 0.000 0.254 18 Q C 0.672 176.674 176.000 0.003 0.000 0.777 18 Q CA 0.457 56.225 55.803 -0.058 0.000 0.972 18 Q CB 0.773 29.491 28.738 -0.034 0.000 1.236 18 Q HN 0.326 nan 8.270 nan 0.000 0.508 19 A N 0.319 123.144 122.820 0.009 0.000 2.469 19 A HA 0.218 4.538 4.320 -0.000 0.000 0.245 19 A C 1.515 179.094 177.584 -0.009 0.000 1.221 19 A CA -0.016 52.029 52.037 0.013 0.000 0.946 19 A CB 0.044 19.054 19.000 0.018 0.000 1.049 19 A HN 0.357 nan 8.150 nan 0.000 0.529 20 M N -1.188 118.393 119.600 -0.031 0.000 2.216 20 M HA 0.215 4.695 4.480 -0.000 0.000 0.264 20 M C 0.159 176.482 176.300 0.038 0.000 1.080 20 M CA 1.793 57.049 55.300 -0.074 0.000 1.153 20 M CB -0.125 32.329 32.600 -0.244 0.000 1.356 20 M HN 0.206 nan 8.290 nan 0.000 0.432 21 F N 0.985 120.858 119.950 -0.129 0.000 2.712 21 F HA 0.207 4.734 4.527 -0.000 0.000 0.297 21 F C 1.696 177.455 175.800 -0.068 0.000 1.278 21 F CA 0.340 58.289 58.000 -0.084 0.000 1.441 21 F CB -0.990 37.968 39.000 -0.070 0.000 1.063 21 F HN 0.313 nan 8.300 nan 0.000 0.511 22 R N -0.822 119.721 120.500 0.072 0.000 2.539 22 R HA 0.161 4.501 4.340 -0.000 0.000 0.342 22 R C 0.647 176.939 176.300 -0.013 0.000 0.941 22 R CA 0.245 56.358 56.100 0.021 0.000 1.146 22 R CB 0.253 30.564 30.300 0.017 0.000 1.541 22 R HN 0.005 nan 8.270 nan 0.000 0.525 23 N N -0.020 118.662 118.700 -0.030 0.000 2.360 23 N HA 0.034 4.774 4.740 -0.000 0.000 0.211 23 N C 1.091 176.561 175.510 -0.067 0.000 1.147 23 N CA 0.334 53.358 53.050 -0.043 0.000 0.866 23 N CB 0.318 38.779 38.487 -0.042 0.000 1.206 23 N HN 0.130 nan 8.380 nan 0.000 0.478 24 M N 0.257 119.786 119.600 -0.119 0.000 2.495 24 M HA 0.302 4.782 4.480 -0.000 0.000 0.237 24 M C 1.096 177.318 176.300 -0.130 0.000 1.131 24 M CA 0.280 55.476 55.300 -0.173 0.000 1.032 24 M CB 0.365 32.757 32.600 -0.345 0.000 1.513 24 M HN 0.101 nan 8.290 nan 0.000 0.488 25 A N -0.683 122.094 122.820 -0.071 0.000 2.063 25 A HA 0.349 4.669 4.320 -0.000 0.000 0.211 25 A C 1.906 179.475 177.584 -0.024 0.000 1.177 25 A CA 0.667 52.683 52.037 -0.034 0.000 0.759 25 A CB -0.580 18.421 19.000 0.002 0.000 0.857 25 A HN 0.521 nan 8.150 nan 0.000 0.468 26 G N -0.932 107.854 108.800 -0.024 0.000 3.181 26 G HA2 0.266 4.226 3.960 -0.000 0.000 0.219 26 G HA3 0.266 4.226 3.960 -0.000 0.000 0.219 26 G C 0.718 175.629 174.900 0.017 0.000 1.182 26 G CA 0.786 45.876 45.100 -0.017 0.000 0.791 26 G HN 0.352 nan 8.290 nan 0.000 0.537 27 S N -0.413 115.306 115.700 0.032 0.000 2.593 27 S HA 0.265 4.735 4.470 -0.000 0.000 0.236 27 S C 1.294 175.973 174.600 0.132 0.000 0.991 27 S CA -0.396 57.878 58.200 0.123 0.000 0.963 27 S CB 0.436 63.656 63.200 0.034 0.000 0.865 27 S HN 0.416 nan 8.310 nan 0.000 0.488 28 L N 0.778 122.037 121.223 0.059 0.000 2.638 28 L HA 0.346 4.686 4.340 -0.000 0.000 0.195 28 L C 0.791 177.682 176.870 0.035 0.000 1.065 28 L CA 0.254 55.126 54.840 0.053 0.000 0.859 28 L CB 0.188 42.258 42.059 0.017 0.000 1.269 28 L HN 0.128 nan 8.230 nan 0.000 0.484 29 V N -0.192 119.727 119.914 0.008 0.000 2.588 29 V HA 0.247 4.367 4.120 -0.000 0.000 0.329 29 V C 0.809 176.878 176.094 -0.041 0.000 1.688 29 V CA 0.854 63.151 62.300 -0.005 0.000 1.686 29 V CB -0.898 30.920 31.823 -0.009 0.000 1.383 29 V HN 0.718 nan 8.190 nan 0.000 0.492 30 R N -0.127 120.327 120.500 -0.077 0.000 2.760 30 R HA 0.156 4.496 4.340 -0.000 0.000 0.065 30 R C 1.238 177.351 176.300 -0.312 0.000 0.816 30 R CA 0.908 56.877 56.100 -0.218 0.000 2.689 30 R CB -0.315 29.798 30.300 -0.313 0.000 1.401 30 R HN 0.505 nan 8.270 nan 0.000 0.503 31 H N 1.155 120.227 119.070 0.003 0.000 2.750 31 H HA 0.395 4.951 4.556 -0.000 0.000 0.263 31 H C 0.014 175.352 175.328 0.018 0.000 0.964 31 H CA 0.626 56.678 56.048 0.007 0.000 1.205 31 H CB 0.839 30.599 29.762 -0.004 0.000 1.454 31 H HN 0.197 nan 8.280 nan 0.000 0.503 32 E N -0.601 119.665 120.200 0.111 0.000 4.584 32 E HA -0.222 4.128 4.350 -0.000 0.000 0.282 32 E C 0.087 176.743 176.600 0.093 0.000 0.747 32 E CA 1.574 58.028 56.400 0.089 0.000 1.563 32 E CB -1.639 28.109 29.700 0.080 0.000 1.779 32 E HN 0.479 nan 8.360 nan 0.000 0.408 33 I N 0.012 120.642 120.570 0.101 0.000 3.100 33 I HA 0.695 4.865 4.170 -0.000 0.000 0.312 33 I C 0.385 176.519 176.117 0.029 0.000 1.063 33 I CA -1.135 60.217 61.300 0.087 0.000 1.031 33 I CB 1.691 39.766 38.000 0.124 0.000 1.243 33 I HN -0.109 nan 8.210 nan 0.000 0.483 34 I N 1.141 121.695 120.570 -0.027 0.000 2.787 34 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 34 I C -1.486 174.458 176.117 -0.289 0.000 1.365 34 I CA -0.723 60.499 61.300 -0.131 0.000 1.029 34 I CB 2.784 40.721 38.000 -0.105 0.000 1.313 34 I HN 0.640 nan 8.210 nan 0.000 0.431 35 K N 3.919 124.083 120.400 -0.393 0.000 2.450 35 K HA 0.738 5.058 4.320 -0.000 0.000 0.257 35 K C -0.668 175.747 176.600 -0.308 0.000 0.953 35 K CA -0.578 55.370 56.287 -0.564 0.000 0.844 35 K CB 2.665 34.664 32.500 -0.836 0.000 1.103 35 K HN 0.574 nan 8.250 nan 0.000 0.429 36 T N 0.156 114.571 114.554 -0.232 0.000 2.649 36 T HA 0.242 4.592 4.350 -0.000 0.000 0.305 36 T C -0.888 173.751 174.700 -0.102 0.000 1.409 36 T CA -0.552 61.457 62.100 -0.152 0.000 1.021 36 T CB 0.930 69.704 68.868 -0.158 0.000 1.726 36 T HN 0.509 nan 8.240 nan 0.000 0.475 37 T N 2.798 117.308 114.554 -0.073 0.000 2.940 37 T HA 0.165 4.515 4.350 -0.000 0.000 0.309 37 T C 1.497 176.176 174.700 -0.034 0.000 1.056 37 T CA -0.028 62.051 62.100 -0.036 0.000 1.137 37 T CB 0.526 69.384 68.868 -0.016 0.000 0.976 37 T HN 0.519 nan 8.240 nan 0.000 0.547 38 L N 5.081 126.295 121.223 -0.015 0.000 1.970 38 L HA 0.019 4.359 4.340 -0.000 0.000 0.212 38 L C -0.841 176.030 176.870 0.000 0.000 1.071 38 L CA 1.986 56.821 54.840 -0.009 0.000 0.751 38 L CB -1.627 40.430 42.059 -0.004 0.000 0.889 38 L HN 0.470 nan 8.230 nan 0.000 0.432 39 P HA -0.191 nan 4.420 nan 0.000 0.215 39 P C 1.513 178.841 177.300 0.047 0.000 1.153 39 P CA 1.702 64.821 63.100 0.031 0.000 0.853 39 P CB -0.076 31.647 31.700 0.038 0.000 0.788 40 K N -0.784 119.631 120.400 0.024 0.000 2.097 40 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 40 K C 2.012 178.581 176.600 -0.053 0.000 1.050 40 K CA 1.328 57.617 56.287 0.003 0.000 0.938 40 K CB -0.444 32.011 32.500 -0.074 0.000 0.718 40 K HN 0.002 nan 8.250 nan 0.000 0.442 41 A N 1.552 124.337 122.820 -0.057 0.000 1.854 41 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 41 A C 1.775 179.350 177.584 -0.014 0.000 1.192 41 A CA 1.376 53.374 52.037 -0.064 0.000 0.611 41 A CB -0.307 18.656 19.000 -0.062 0.000 0.832 41 A HN 0.202 nan 8.150 nan 0.000 0.442 42 K N -0.283 120.121 120.400 0.006 0.000 2.293 42 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 42 K C 1.696 178.326 176.600 0.050 0.000 1.045 42 K CA 1.415 57.712 56.287 0.018 0.000 0.933 42 K CB -0.038 32.472 32.500 0.017 0.000 0.736 42 K HN 0.432 nan 8.250 nan 0.000 0.463 43 E N 0.499 120.765 120.200 0.110 0.000 2.122 43 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 43 E C 1.932 178.709 176.600 0.295 0.000 0.977 43 E CA 0.483 57.019 56.400 0.228 0.000 0.820 43 E CB -0.114 29.840 29.700 0.424 0.000 0.770 43 E HN 0.166 nan 8.360 nan 0.000 0.462 44 L N 1.479 122.812 121.223 0.184 0.000 2.201 44 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 44 L C 2.112 179.013 176.870 0.052 0.000 1.105 44 L CA 1.345 56.239 54.840 0.090 0.000 0.775 44 L CB -0.087 41.892 42.059 -0.134 0.000 0.913 44 L HN -0.074 nan 8.230 nan 0.000 0.440 45 R N -0.171 120.341 120.500 0.020 0.000 2.073 45 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 45 R C 2.027 178.311 176.300 -0.027 0.000 1.134 45 R CA 1.910 57.996 56.100 -0.024 0.000 0.952 45 R CB -0.480 29.797 30.300 -0.039 0.000 0.850 45 R HN 0.381 nan 8.270 nan 0.000 0.433 46 R N 0.316 120.817 120.500 0.002 0.000 2.377 46 R HA -0.031 4.309 4.340 -0.000 0.000 0.207 46 R C 1.205 177.506 176.300 0.000 0.000 1.075 46 R CA 0.539 56.631 56.100 -0.014 0.000 1.035 46 R CB 0.075 30.371 30.300 -0.007 0.000 0.857 46 R HN 0.125 nan 8.270 nan 0.000 0.475 47 V N -1.604 118.330 119.914 0.033 0.000 3.371 47 V HA 0.005 4.125 4.120 -0.000 0.000 0.246 47 V C 1.675 177.781 176.094 0.020 0.000 1.303 47 V CA 0.270 62.598 62.300 0.047 0.000 1.156 47 V CB 0.938 32.847 31.823 0.143 0.000 0.929 47 V HN -0.000 nan 8.190 nan 0.000 0.459 48 V N 0.358 120.273 119.914 0.001 0.000 2.488 48 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 48 V C 2.307 178.380 176.094 -0.036 0.000 1.046 48 V CA 1.851 64.139 62.300 -0.020 0.000 1.053 48 V CB -0.369 31.437 31.823 -0.028 0.000 0.679 48 V HN 0.573 nan 8.190 nan 0.000 0.458 49 E N 0.426 120.586 120.200 -0.068 0.000 2.072 49 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 49 E C -0.550 176.025 176.600 -0.041 0.000 0.985 49 E CA 1.448 57.785 56.400 -0.105 0.000 0.801 49 E CB -0.992 28.546 29.700 -0.270 0.000 0.750 49 E HN 0.544 nan 8.360 nan 0.000 0.452 50 P HA -0.090 nan 4.420 nan 0.000 0.230 50 P C 0.966 178.265 177.300 -0.002 0.000 1.158 50 P CA 0.922 64.013 63.100 -0.014 0.000 0.769 50 P CB 0.098 31.788 31.700 -0.016 0.000 0.807 51 L N -1.622 119.593 121.223 -0.014 0.000 2.446 51 L HA 0.096 4.436 4.340 -0.000 0.000 0.219 51 L C 1.934 178.749 176.870 -0.092 0.000 1.116 51 L CA 0.589 55.405 54.840 -0.039 0.000 0.844 51 L CB -0.197 41.839 42.059 -0.038 0.000 0.970 51 L HN -0.040 nan 8.230 nan 0.000 0.457 52 I N -1.090 119.461 120.570 -0.033 0.000 2.867 52 I HA -0.116 4.054 4.170 -0.000 0.000 0.265 52 I C 1.994 178.098 176.117 -0.023 0.000 1.162 52 I CA 0.745 62.017 61.300 -0.048 0.000 1.471 52 I CB -0.027 37.996 38.000 0.038 0.000 1.123 52 I HN 0.108 nan 8.210 nan 0.000 0.440 53 T N 1.999 116.593 114.554 0.067 0.000 3.072 53 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 53 T C 1.661 176.380 174.700 0.032 0.000 1.127 53 T CA 0.842 62.987 62.100 0.075 0.000 1.107 53 T CB -0.124 68.809 68.868 0.109 0.000 0.910 53 T HN 0.441 nan 8.240 nan 0.000 0.513 54 L N -1.746 119.477 121.223 0.000 0.000 2.701 54 L HA 0.687 5.027 4.340 -0.000 0.000 0.238 54 L C 2.081 178.929 176.870 -0.036 0.000 1.106 54 L CA -0.027 54.838 54.840 0.042 0.000 0.898 54 L CB -0.129 41.982 42.059 0.085 0.000 1.188 54 L HN 0.044 nan 8.230 nan 0.000 0.508 55 A N 0.304 122.923 122.820 -0.334 0.000 2.218 55 A HA 0.034 4.354 4.320 -0.000 0.000 0.209 55 A C 2.198 179.570 177.584 -0.354 0.000 1.168 55 A CA 0.484 51.963 52.037 -0.930 0.000 0.804 55 A CB -0.225 18.233 19.000 -0.904 0.000 0.834 55 A HN 0.407 nan 8.150 nan 0.000 0.482 56 K N 0.301 120.630 120.400 -0.119 0.000 2.418 56 K HA -0.018 4.302 4.320 -0.000 0.000 0.195 56 K C 0.856 177.489 176.600 0.054 0.000 1.035 56 K CA 1.179 57.450 56.287 -0.027 0.000 1.003 56 K CB 0.011 32.495 32.500 -0.026 0.000 0.793 56 K HN 0.632 nan 8.250 nan 0.000 0.494 57 T N -2.621 112.003 114.554 0.118 0.000 2.844 57 T HA 0.252 4.602 4.350 -0.000 0.000 0.274 57 T C 0.173 175.078 174.700 0.341 0.000 0.991 57 T CA -0.843 61.361 62.100 0.173 0.000 0.983 57 T CB 1.709 70.660 68.868 0.139 0.000 1.310 57 T HN -0.071 nan 8.240 nan 0.000 0.596 58 D N -0.533 119.999 120.400 0.220 0.000 3.351 58 D HA 0.402 5.042 4.640 -0.000 0.000 0.189 58 D C 0.103 176.387 176.300 -0.027 0.000 1.205 58 D CA 1.127 55.200 54.000 0.123 0.000 1.458 58 D CB 0.660 41.494 40.800 0.056 0.000 1.026 58 D HN 0.965 nan 8.370 nan 0.000 0.166 59 S N -1.651 114.019 115.700 -0.050 0.000 3.799 59 S HA -0.167 4.303 4.470 -0.000 0.000 0.726 59 S C 0.999 175.532 174.600 -0.111 0.000 1.480 59 S CA 0.695 58.863 58.200 -0.054 0.000 1.488 59 S CB -1.128 62.068 63.200 -0.007 0.000 0.408 59 S HN 0.870 nan 8.310 nan 0.000 0.868 60 V N 0.951 120.818 119.914 -0.079 0.000 3.306 60 V HA 0.473 4.593 4.120 -0.000 0.000 0.264 60 V C 2.252 178.304 176.094 -0.070 0.000 1.149 60 V CA 1.659 63.905 62.300 -0.090 0.000 1.143 60 V CB -1.408 30.375 31.823 -0.067 0.000 0.767 60 V HN 1.390 nan 8.190 nan 0.000 0.476 61 A N 1.774 124.571 122.820 -0.040 0.000 1.824 61 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 61 A C 1.218 178.809 177.584 0.012 0.000 1.244 61 A CA 1.206 53.239 52.037 -0.006 0.000 0.604 61 A CB -0.945 18.065 19.000 0.016 0.000 0.900 61 A HN 0.619 nan 8.150 nan 0.000 0.455 62 N N -0.982 117.745 118.700 0.045 0.000 2.416 62 N HA 0.333 5.073 4.740 -0.000 0.000 0.246 62 N C 0.735 176.192 175.510 -0.088 0.000 1.260 62 N CA 0.781 53.913 53.050 0.135 0.000 0.897 62 N CB 0.583 39.274 38.487 0.340 0.000 1.110 62 N HN 0.489 nan 8.380 nan 0.000 0.439 63 R N -0.950 119.572 120.500 0.038 0.000 2.977 63 R HA -0.179 4.161 4.340 -0.000 0.000 0.441 63 R C 0.804 177.178 176.300 0.124 0.000 0.457 63 R CA 1.201 57.239 56.100 -0.105 0.000 1.432 63 R CB -0.752 29.263 30.300 -0.474 0.000 2.015 63 R HN 0.681 nan 8.270 nan 0.000 0.316 64 R N -0.854 119.703 120.500 0.095 0.000 2.125 64 R HA 0.229 4.569 4.340 -0.000 0.000 0.195 64 R C 1.446 177.854 176.300 0.181 0.000 1.138 64 R CA 0.672 56.838 56.100 0.109 0.000 1.123 64 R CB -0.254 30.039 30.300 -0.011 0.000 1.049 64 R HN -0.073 nan 8.270 nan 0.000 0.503 65 L N 1.357 122.660 121.223 0.133 0.000 2.081 65 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 65 L C 2.324 179.293 176.870 0.166 0.000 1.080 65 L CA 2.059 56.977 54.840 0.130 0.000 0.754 65 L CB -0.627 41.497 42.059 0.108 0.000 0.893 65 L HN 0.286 nan 8.230 nan 0.000 0.433 66 A N -2.155 120.805 122.820 0.234 0.000 2.021 66 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 66 A C 2.183 179.899 177.584 0.221 0.000 1.163 66 A CA 0.528 52.708 52.037 0.239 0.000 0.676 66 A CB -0.686 18.545 19.000 0.385 0.000 0.818 66 A HN 0.344 nan 8.150 nan 0.000 0.453 67 F N 1.103 121.119 119.950 0.110 0.000 2.146 67 F HA -0.009 4.518 4.527 0.000 0.000 0.298 67 F C 2.471 178.303 175.800 0.054 0.000 1.096 67 F CA 0.813 58.858 58.000 0.075 0.000 1.275 67 F CB -0.382 38.646 39.000 0.047 0.000 1.008 67 F HN 0.274 nan 8.300 nan 0.000 0.480 68 A N 1.641 124.650 122.820 0.315 0.000 1.848 68 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 68 A C 0.987 178.619 177.584 0.079 0.000 1.220 68 A CA 1.555 53.707 52.037 0.191 0.000 0.645 68 A CB -1.144 17.939 19.000 0.138 0.000 0.842 68 A HN 0.389 nan 8.150 nan 0.000 0.451 69 R N 0.400 120.937 120.500 0.063 0.000 2.457 69 R HA 0.187 4.527 4.340 -0.000 0.000 0.335 69 R C -0.766 175.526 176.300 -0.013 0.000 1.003 69 R CA 0.990 57.106 56.100 0.026 0.000 1.003 69 R CB -1.379 28.941 30.300 0.033 0.000 0.950 69 R HN 0.431 nan 8.270 nan 0.000 0.428 70 T N 1.312 115.844 114.554 -0.038 0.000 3.944 70 T HA -0.159 4.191 4.350 -0.000 0.000 0.376 70 T C 0.302 174.883 174.700 -0.199 0.000 0.759 70 T CA 0.824 62.876 62.100 -0.081 0.000 2.034 70 T CB -1.056 67.779 68.868 -0.055 0.000 1.791 70 T HN 0.822 nan 8.240 nan 0.000 0.846 71 R N 1.723 122.082 120.500 -0.235 0.000 2.936 71 R HA 0.185 4.525 4.340 -0.000 0.000 0.361 71 R C -0.630 175.402 176.300 -0.448 0.000 0.873 71 R CA 0.699 56.516 56.100 -0.472 0.000 1.041 71 R CB -0.066 30.126 30.300 -0.181 0.000 0.924 71 R HN 0.396 nan 8.270 nan 0.000 0.401 72 D N 2.924 122.945 120.400 -0.632 0.000 2.229 72 D HA 0.067 4.707 4.640 -0.000 0.000 0.209 72 D C -0.574 175.577 176.300 -0.249 0.000 1.295 72 D CA -0.470 53.343 54.000 -0.312 0.000 0.913 72 D CB 0.482 41.178 40.800 -0.173 0.000 1.581 72 D HN 0.577 nan 8.370 nan 0.000 0.502 73 N N 1.252 119.877 118.700 -0.126 0.000 2.381 73 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 73 N C 1.571 177.101 175.510 0.034 0.000 1.025 73 N CA 0.785 53.862 53.050 0.046 0.000 0.888 73 N CB 0.175 38.770 38.487 0.180 0.000 0.965 73 N HN 0.602 nan 8.380 nan 0.000 0.438 74 E N 1.257 121.457 120.200 -0.000 0.000 2.187 74 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 74 E C 1.533 178.131 176.600 -0.003 0.000 1.004 74 E CA 1.310 57.707 56.400 -0.004 0.000 0.813 74 E CB -0.117 29.569 29.700 -0.024 0.000 0.736 74 E HN 0.693 nan 8.360 nan 0.000 0.468 75 I N -2.037 118.527 120.570 -0.009 0.000 4.057 75 I HA 0.108 4.278 4.170 -0.000 0.000 0.334 75 I C 1.919 178.069 176.117 0.054 0.000 1.308 75 I CA 0.072 61.373 61.300 0.002 0.000 1.125 75 I CB 0.721 38.706 38.000 -0.025 0.000 1.034 75 I HN 0.026 nan 8.210 nan 0.000 0.401 76 V N -0.522 119.449 119.914 0.095 0.000 3.041 76 V HA 0.207 4.327 4.120 -0.000 0.000 0.260 76 V C 2.485 178.726 176.094 0.245 0.000 1.105 76 V CA 1.186 63.630 62.300 0.241 0.000 1.125 76 V CB -0.787 31.193 31.823 0.262 0.000 0.730 76 V HN 0.378 nan 8.190 nan 0.000 0.479 77 A N 1.097 123.998 122.820 0.136 0.000 1.823 77 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 77 A C 2.232 179.876 177.584 0.100 0.000 1.225 77 A CA 1.913 54.014 52.037 0.106 0.000 0.604 77 A CB -0.858 18.178 19.000 0.060 0.000 0.878 77 A HN 0.475 nan 8.150 nan 0.000 0.450 78 K N -0.751 119.684 120.400 0.058 0.000 2.228 78 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 78 K C 0.368 176.995 176.600 0.045 0.000 1.045 78 K CA 0.647 56.957 56.287 0.039 0.000 0.931 78 K CB -0.488 32.019 32.500 0.011 0.000 0.727 78 K HN 0.484 nan 8.250 nan 0.000 0.458 79 L N -0.166 121.094 121.223 0.061 0.000 2.399 79 L HA 0.133 4.473 4.340 -0.000 0.000 0.265 79 L C 0.473 177.421 176.870 0.129 0.000 1.089 79 L CA -0.273 54.551 54.840 -0.027 0.000 0.802 79 L CB 0.405 42.370 42.059 -0.157 0.000 1.180 79 L HN 0.245 nan 8.230 nan 0.000 0.454 80 F N -0.669 119.302 119.950 0.036 0.000 2.559 80 F HA -0.381 4.146 4.527 -0.000 0.000 0.681 80 F C 1.192 177.004 175.800 0.020 0.000 0.488 80 F CA 1.451 59.468 58.000 0.029 0.000 0.759 80 F CB -1.083 37.936 39.000 0.032 0.000 1.634 80 F HN 0.549 nan 8.300 nan 0.000 0.264 81 N N 0.710 119.539 118.700 0.215 0.000 2.455 81 N HA 0.267 5.007 4.740 -0.000 0.000 0.258 81 N C 0.796 176.344 175.510 0.063 0.000 1.158 81 N CA 1.021 54.142 53.050 0.117 0.000 0.893 81 N CB 0.833 39.380 38.487 0.101 0.000 1.173 81 N HN 0.805 nan 8.380 nan 0.000 0.503 82 E N -1.303 118.924 120.200 0.046 0.000 1.828 82 E HA 0.021 4.371 4.350 -0.000 0.000 0.253 82 E C 0.323 176.920 176.600 -0.006 0.000 1.065 82 E CA -0.031 56.376 56.400 0.011 0.000 1.718 82 E CB -0.671 29.038 29.700 0.014 0.000 3.776 82 E HN 0.003 nan 8.360 nan 0.000 0.951 83 L N 1.555 122.790 121.223 0.020 0.000 2.240 83 L HA 0.202 4.542 4.340 -0.000 0.000 0.211 83 L C 2.182 179.080 176.870 0.047 0.000 1.106 83 L CA 1.995 56.883 54.840 0.080 0.000 0.793 83 L CB -0.352 41.781 42.059 0.125 0.000 0.927 83 L HN 0.398 nan 8.230 nan 0.000 0.446 84 G N 0.077 108.867 108.800 -0.017 0.000 2.446 84 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 84 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 84 G C -0.773 174.116 174.900 -0.019 0.000 1.168 84 G CA 0.765 45.851 45.100 -0.024 0.000 0.771 84 G HN 0.301 nan 8.290 nan 0.000 0.551 85 P HA -0.050 nan 4.420 nan 0.000 0.210 85 P C 1.908 179.138 177.300 -0.118 0.000 1.191 85 P CA 1.036 64.106 63.100 -0.051 0.000 0.917 85 P CB -0.140 31.536 31.700 -0.041 0.000 0.778 86 R N -1.553 118.836 120.500 -0.186 0.000 2.170 86 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 86 R C 0.793 176.736 176.300 -0.596 0.000 1.145 86 R CA 1.184 57.046 56.100 -0.397 0.000 0.984 86 R CB -0.710 29.290 30.300 -0.500 0.000 0.869 86 R HN 0.261 nan 8.270 nan 0.000 0.455 87 F N -1.088 118.752 119.950 -0.184 0.000 2.855 87 F HA 0.363 4.890 4.527 -0.000 0.000 0.317 87 F C 1.213 176.829 175.800 -0.306 0.000 1.169 87 F CA -0.568 57.237 58.000 -0.325 0.000 1.299 87 F CB 0.580 39.239 39.000 -0.568 0.000 0.962 87 F HN -0.072 nan 8.300 nan 0.000 0.506 88 A N -0.125 122.658 122.820 -0.063 0.000 1.887 88 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 88 A C 2.362 179.930 177.584 -0.025 0.000 1.198 88 A CA 1.451 53.463 52.037 -0.042 0.000 0.628 88 A CB -0.786 18.197 19.000 -0.029 0.000 0.847 88 A HN 0.338 nan 8.150 nan 0.000 0.449 89 S N 0.240 115.921 115.700 -0.032 0.000 2.365 89 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 89 S C 1.368 175.982 174.600 0.024 0.000 1.039 89 S CA 0.969 59.163 58.200 -0.010 0.000 1.033 89 S CB -0.455 62.728 63.200 -0.028 0.000 0.887 89 S HN 0.533 nan 8.310 nan 0.000 0.447 90 R N 1.454 121.979 120.500 0.042 0.000 2.840 90 R HA 0.521 4.861 4.340 -0.000 0.000 0.282 90 R C -0.390 175.997 176.300 0.144 0.000 1.133 90 R CA 0.601 56.776 56.100 0.124 0.000 1.208 90 R CB 0.222 30.665 30.300 0.237 0.000 1.160 90 R HN 0.511 nan 8.270 nan 0.000 0.576 91 A N 0.511 123.505 122.820 0.291 0.000 2.517 91 A HA 0.489 4.809 4.320 -0.000 0.000 0.300 91 A C -0.080 177.657 177.584 0.255 0.000 1.225 91 A CA 0.088 52.302 52.037 0.296 0.000 0.883 91 A CB 0.406 19.493 19.000 0.146 0.000 1.459 91 A HN 0.883 nan 8.150 nan 0.000 0.437 92 G N 0.825 109.774 108.800 0.248 0.000 1.742 92 G HA2 0.382 4.342 3.960 -0.000 0.000 0.185 92 G HA3 0.382 4.342 3.960 -0.000 0.000 0.185 92 G C 0.780 175.374 174.900 -0.509 0.000 1.174 92 G CA 0.163 45.168 45.100 -0.158 0.000 1.276 92 G HN 1.941 nan 8.290 nan 0.000 0.424 93 G N 0.667 109.376 108.800 -0.152 0.000 2.605 93 G HA2 0.476 4.436 3.960 -0.000 0.000 0.301 93 G HA3 0.476 4.436 3.960 -0.000 0.000 0.301 93 G C 0.202 175.123 174.900 0.035 0.000 0.881 93 G CA 0.156 45.171 45.100 -0.142 0.000 1.553 93 G HN 0.557 nan 8.290 nan 0.000 0.483 94 Y N 0.956 121.099 120.300 -0.260 0.000 2.532 94 Y HA 0.373 4.923 4.550 -0.000 0.000 0.283 94 Y C 1.163 176.845 175.900 -0.364 0.000 1.181 94 Y CA -1.318 56.414 58.100 -0.614 0.000 1.256 94 Y CB -0.389 37.339 38.460 -1.220 0.000 1.112 94 Y HN 0.295 nan 8.280 nan 0.000 0.521 95 T N 0.367 114.872 114.554 -0.082 0.000 2.982 95 T HA 0.553 4.903 4.350 -0.000 0.000 0.321 95 T C -1.070 173.622 174.700 -0.012 0.000 1.229 95 T CA -0.784 61.291 62.100 -0.042 0.000 1.044 95 T CB 2.103 70.923 68.868 -0.081 0.000 1.184 95 T HN 0.186 nan 8.240 nan 0.000 0.477 96 R N 2.102 122.613 120.500 0.019 0.000 2.856 96 R HA 0.765 5.105 4.340 -0.000 0.000 0.258 96 R C 1.029 177.340 176.300 0.020 0.000 1.066 96 R CA -0.476 55.638 56.100 0.023 0.000 1.045 96 R CB 0.717 31.042 30.300 0.042 0.000 1.178 96 R HN 0.671 nan 8.270 nan 0.000 0.499 97 I N -0.534 120.047 120.570 0.019 0.000 2.900 97 I HA 0.341 4.511 4.170 -0.000 0.000 0.251 97 I C -0.226 175.918 176.117 0.045 0.000 1.102 97 I CA -0.071 61.241 61.300 0.020 0.000 1.457 97 I CB 0.127 38.131 38.000 0.005 0.000 1.285 97 I HN 0.457 nan 8.210 nan 0.000 0.459 98 L N 2.915 124.159 121.223 0.035 0.000 3.671 98 L HA -0.167 4.173 4.340 -0.000 0.000 0.609 98 L C -0.175 176.738 176.870 0.072 0.000 1.251 98 L CA 0.956 55.821 54.840 0.042 0.000 0.934 98 L CB -1.247 40.843 42.059 0.053 0.000 1.496 98 L HN 0.627 nan 8.230 nan 0.000 0.854 99 K N 0.131 120.550 120.400 0.031 0.000 2.276 99 K HA 0.470 4.790 4.320 -0.000 0.000 0.283 99 K C 1.214 177.819 176.600 0.008 0.000 1.044 99 K CA -0.154 56.149 56.287 0.027 0.000 0.944 99 K CB 1.321 33.812 32.500 -0.014 0.000 1.012 99 K HN 0.458 nan 8.250 nan 0.000 0.472 100 C N 1.283 120.610 119.300 0.046 0.000 4.187 100 C HA 0.675 5.135 4.460 -0.000 0.000 0.266 100 C C 0.942 175.871 174.990 -0.102 0.000 1.649 100 C CA 0.453 59.472 59.018 0.002 0.000 1.571 100 C CB -0.953 26.848 27.740 0.102 0.000 1.894 100 C HN 1.069 nan 8.230 nan 0.000 0.672 101 G N -1.131 107.615 108.800 -0.089 0.000 2.528 101 G HA2 0.409 4.369 3.960 -0.000 0.000 0.681 101 G HA3 0.409 4.369 3.960 -0.000 0.000 0.681 101 G C -0.736 174.115 174.900 -0.082 0.000 1.340 101 G CA -0.248 44.706 45.100 -0.243 0.000 0.855 101 G HN 1.286 nan 8.290 nan 0.000 0.649 102 F N -0.957 119.005 119.950 0.019 0.000 2.444 102 F HA -0.099 4.428 4.527 -0.000 0.000 0.447 102 F C 0.993 176.800 175.800 0.011 0.000 1.176 102 F CA 0.156 58.164 58.000 0.013 0.000 1.427 102 F CB -1.215 37.793 39.000 0.013 0.000 2.142 102 F HN 1.064 nan 8.300 nan 0.000 0.763 103 R N 1.223 121.837 120.500 0.190 0.000 2.827 103 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 103 R C 1.406 177.747 176.300 0.068 0.000 1.048 103 R CA 0.630 56.788 56.100 0.096 0.000 1.173 103 R CB 0.592 30.927 30.300 0.058 0.000 1.070 103 R HN 0.452 nan 8.270 nan 0.000 0.498 104 A N 2.952 125.797 122.820 0.042 0.000 1.848 104 A HA -0.085 4.235 4.320 -0.000 0.000 0.211 104 A C 1.957 179.546 177.584 0.008 0.000 1.225 104 A CA 1.662 53.714 52.037 0.024 0.000 0.637 104 A CB -1.904 17.106 19.000 0.017 0.000 0.867 104 A HN 0.921 nan 8.150 nan 0.000 0.463 105 G N 0.736 109.539 108.800 0.005 0.000 2.806 105 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 105 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 105 G C 0.306 175.202 174.900 -0.006 0.000 1.331 105 G CA 1.153 46.252 45.100 -0.003 0.000 0.807 105 G HN 0.801 nan 8.290 nan 0.000 0.644 106 D N 0.064 120.464 120.400 0.001 0.000 2.390 106 D HA 0.037 4.677 4.640 -0.000 0.000 0.249 106 D C 0.174 176.479 176.300 0.009 0.000 1.144 106 D CA -0.593 53.409 54.000 0.002 0.000 0.880 106 D CB 0.220 41.027 40.800 0.010 0.000 1.182 106 D HN 0.192 nan 8.370 nan 0.000 0.451 107 N N 1.391 120.081 118.700 -0.017 0.000 3.027 107 N HA 0.127 4.867 4.740 -0.000 0.000 0.309 107 N C -1.024 174.526 175.510 0.067 0.000 1.222 107 N CA -0.184 52.846 53.050 -0.032 0.000 1.187 107 N CB -0.180 38.212 38.487 -0.159 0.000 1.458 107 N HN 0.536 nan 8.380 nan 0.000 0.535 108 A N 2.854 125.736 122.820 0.104 0.000 2.256 108 A HA 0.399 4.719 4.320 -0.000 0.000 0.317 108 A C -2.280 175.388 177.584 0.141 0.000 1.318 108 A CA -1.520 50.581 52.037 0.106 0.000 0.894 108 A CB 0.756 19.790 19.000 0.058 0.000 1.165 108 A HN 0.273 nan 8.150 nan 0.000 0.525 109 P HA 0.019 nan 4.420 nan 0.000 0.258 109 P C -0.231 177.088 177.300 0.033 0.000 1.187 109 P CA 0.817 63.970 63.100 0.088 0.000 0.767 109 P CB 0.313 32.045 31.700 0.054 0.000 0.770 110 M N 2.319 121.928 119.600 0.016 0.000 2.705 110 M HA 0.785 5.265 4.480 -0.000 0.000 0.272 110 M C 0.411 176.707 176.300 -0.006 0.000 1.172 110 M CA -0.775 54.522 55.300 -0.005 0.000 0.901 110 M CB 1.770 34.367 32.600 -0.005 0.000 1.516 110 M HN 0.382 nan 8.290 nan 0.000 0.530 111 A N -0.167 122.640 122.820 -0.022 0.000 2.493 111 A HA 0.720 5.040 4.320 -0.000 0.000 0.300 111 A C -2.299 175.278 177.584 -0.011 0.000 1.152 111 A CA -0.543 51.517 52.037 0.038 0.000 0.643 111 A CB 1.204 20.212 19.000 0.014 0.000 1.316 111 A HN 0.746 nan 8.150 nan 0.000 0.469 112 Y N 0.133 120.414 120.300 -0.032 0.000 2.535 112 Y HA 0.459 5.009 4.550 -0.000 0.000 0.341 112 Y C -0.309 175.579 175.900 -0.021 0.000 1.041 112 Y CA -0.121 57.964 58.100 -0.026 0.000 1.307 112 Y CB 1.625 40.073 38.460 -0.020 0.000 1.095 112 Y HN 0.660 nan 8.280 nan 0.000 0.534 113 I N 5.088 125.683 120.570 0.043 0.000 2.325 113 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 113 I C -0.655 175.490 176.117 0.046 0.000 1.019 113 I CA 0.017 61.336 61.300 0.032 0.000 1.302 113 I CB 0.510 38.501 38.000 -0.016 0.000 1.401 113 I HN 0.586 nan 8.210 nan 0.000 0.485 114 E N 8.017 128.256 120.200 0.065 0.000 2.390 114 E HA 0.304 4.654 4.350 -0.000 0.000 0.277 114 E C -1.635 175.013 176.600 0.081 0.000 0.939 114 E CA -0.746 55.700 56.400 0.076 0.000 0.769 114 E CB 1.743 31.505 29.700 0.104 0.000 1.251 114 E HN 0.616 nan 8.360 nan 0.000 0.450 115 L N 1.916 123.202 121.223 0.105 0.000 2.499 115 L HA 0.059 4.399 4.340 -0.000 0.000 0.281 115 L C 1.864 178.874 176.870 0.232 0.000 1.234 115 L CA -0.376 54.565 54.840 0.168 0.000 0.839 115 L CB 0.200 42.415 42.059 0.260 0.000 1.104 115 L HN 0.430 nan 8.230 nan 0.000 0.500 116 V N 0.629 120.749 119.914 0.344 0.000 2.626 116 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 116 V C 1.247 177.481 176.094 0.233 0.000 1.067 116 V CA 1.850 64.329 62.300 0.297 0.000 1.081 116 V CB -0.714 31.327 31.823 0.362 0.000 0.686 116 V HN 1.028 nan 8.190 nan 0.000 0.468 117 D N 0.083 120.636 120.400 0.255 0.000 2.722 117 D HA -0.019 4.621 4.640 -0.000 0.000 0.239 117 D C 1.164 177.480 176.300 0.027 0.000 1.249 117 D CA -0.311 53.696 54.000 0.011 0.000 0.830 117 D CB -0.468 40.158 40.800 -0.291 0.000 1.025 117 D HN 0.262 nan 8.370 nan 0.000 0.486 118 R N 1.032 121.576 120.500 0.073 0.000 3.732 118 R HA 0.046 4.386 4.340 -0.000 0.000 0.258 118 R C 0.040 176.357 176.300 0.028 0.000 1.661 118 R CA -0.094 56.038 56.100 0.053 0.000 1.424 118 R CB -0.437 29.906 30.300 0.072 0.000 1.308 118 R HN 0.081 nan 8.270 nan 0.000 0.634 119 S N -0.124 115.581 115.700 0.009 0.000 3.593 119 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 119 S C 0.296 174.895 174.600 -0.002 0.000 1.333 119 S CA -0.508 57.692 58.200 0.000 0.000 1.164 119 S CB -0.072 63.120 63.200 -0.012 0.000 1.281 119 S HN 0.372 nan 8.310 nan 0.000 0.457 120 E N 0.000 120.204 120.200 0.006 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.404 56.400 0.006 0.000 0.976 120 E CB 0.000 29.709 29.700 0.015 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440