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 2hgq_1_Q DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.320 176.300 0.034 0.000 0.893 2 R CA 0.000 56.119 56.100 0.031 0.000 0.921 2 R CB 0.000 30.331 30.300 0.052 0.000 0.687 3 H N 1.825 120.896 119.070 0.002 0.000 2.582 3 H HA 0.498 5.054 4.556 0.000 0.000 0.345 3 H C 0.170 175.500 175.328 0.003 0.000 1.104 3 H CA 1.476 57.526 56.048 0.003 0.000 1.390 3 H CB 1.316 31.081 29.762 0.004 0.000 1.461 3 H HN 0.445 nan 8.280 nan 0.000 0.551 4 L N 1.954 123.113 121.223 -0.108 0.000 1.376 4 L HA -0.048 4.292 4.340 0.000 0.000 0.037 4 L C -0.392 176.415 176.870 -0.104 0.000 1.706 4 L CA -0.314 54.585 54.840 0.098 0.000 0.998 4 L CB -0.070 42.029 42.059 0.066 0.000 1.831 4 L HN 0.339 nan 8.230 nan 0.000 0.396 5 K N 2.756 123.097 120.400 -0.099 0.000 2.320 5 K HA 0.090 4.410 4.320 0.000 0.000 0.269 5 K C -0.979 175.531 176.600 -0.149 0.000 1.182 5 K CA 0.724 56.961 56.287 -0.084 0.000 1.190 5 K CB -0.636 31.825 32.500 -0.066 0.000 0.850 5 K HN 0.384 nan 8.250 nan 0.000 0.467 6 S N 1.724 117.369 115.700 -0.092 0.000 2.538 6 S HA 0.720 5.190 4.470 0.000 0.000 0.288 6 S C 0.152 174.745 174.600 -0.011 0.000 1.108 6 S CA -0.905 57.245 58.200 -0.083 0.000 0.971 6 S CB 2.054 65.231 63.200 -0.038 0.000 1.041 6 S HN 0.466 nan 8.310 nan 0.000 0.483 7 G N 0.821 109.615 108.800 -0.011 0.000 2.705 7 G HA2 0.601 4.561 3.960 0.000 0.000 0.299 7 G HA3 0.601 4.561 3.960 0.000 0.000 0.299 7 G C -0.321 174.591 174.900 0.020 0.000 1.315 7 G CA -1.395 43.707 45.100 0.004 0.000 1.045 7 G HN 0.988 nan 8.290 nan 0.000 0.517 8 R N 0.053 120.565 120.500 0.019 0.000 2.291 8 R HA -0.170 4.170 4.340 0.000 0.000 0.225 8 R C -0.697 175.631 176.300 0.047 0.000 0.858 8 R CA 0.832 56.949 56.100 0.029 0.000 0.796 8 R CB -0.880 29.439 30.300 0.033 0.000 2.134 8 R HN 0.427 nan 8.270 nan 0.000 0.524 9 K N 5.917 126.345 120.400 0.047 0.000 2.263 9 K HA 0.395 4.715 4.320 0.000 0.000 0.272 9 K C -0.277 176.362 176.600 0.065 0.000 1.033 9 K CA -0.475 55.849 56.287 0.062 0.000 0.884 9 K CB 0.926 33.462 32.500 0.060 0.000 1.107 9 K HN 0.358 nan 8.250 nan 0.000 0.460 10 L N 0.642 121.915 121.223 0.083 0.000 2.397 10 L HA 0.520 4.860 4.340 0.000 0.000 0.251 10 L C -0.316 176.609 176.870 0.090 0.000 1.064 10 L CA -1.242 53.659 54.840 0.102 0.000 0.859 10 L CB 1.341 43.501 42.059 0.167 0.000 1.468 10 L HN 0.534 nan 8.230 nan 0.000 0.411 11 N N -0.396 118.363 118.700 0.100 0.000 2.815 11 N HA 0.585 5.325 4.740 0.000 0.000 0.315 11 N C 0.085 175.656 175.510 0.102 0.000 1.320 11 N CA -0.216 52.886 53.050 0.086 0.000 0.846 11 N CB 2.608 41.138 38.487 0.071 0.000 1.344 11 N HN 0.804 nan 8.380 nan 0.000 0.593 12 R N -1.214 119.353 120.500 0.112 0.000 2.966 12 R HA -0.302 4.038 4.340 0.000 0.000 0.140 12 R C -0.799 175.673 176.300 0.287 0.000 0.857 12 R CA 2.144 58.354 56.100 0.184 0.000 1.505 12 R CB -1.732 28.675 30.300 0.179 0.000 0.659 12 R HN 0.928 nan 8.270 nan 0.000 0.664 13 H N -0.393 118.741 119.070 0.108 0.000 3.156 13 H HA 0.212 4.768 4.556 0.000 0.000 0.319 13 H C 0.461 175.660 175.328 -0.215 0.000 1.067 13 H CA 0.504 56.488 56.048 -0.107 0.000 1.417 13 H CB 1.014 30.565 29.762 -0.351 0.000 2.050 13 H HN 0.385 nan 8.280 nan 0.000 0.473 14 S N 2.778 118.463 115.700 -0.025 0.000 2.414 14 S HA -0.328 4.142 4.470 0.000 0.000 0.241 14 S C 2.027 176.259 174.600 -0.614 0.000 1.079 14 S CA 2.543 60.587 58.200 -0.260 0.000 1.087 14 S CB -0.975 62.192 63.200 -0.055 0.000 0.927 14 S HN 0.872 nan 8.310 nan 0.000 0.456 15 S N 2.182 117.130 115.700 -1.254 0.000 2.345 15 S HA -0.186 4.284 4.470 0.000 0.000 0.219 15 S C 1.888 176.120 174.600 -0.614 0.000 1.031 15 S CA 1.023 58.712 58.200 -0.851 0.000 0.984 15 S CB -1.151 61.588 63.200 -0.768 0.000 0.874 15 S HN 0.679 nan 8.310 nan 0.000 0.451 16 H N 3.275 121.974 119.070 -0.619 0.000 2.321 16 H HA -0.127 4.429 4.556 0.000 0.000 0.295 16 H C 2.540 177.678 175.328 -0.317 0.000 1.102 16 H CA 2.110 57.972 56.048 -0.310 0.000 1.266 16 H CB -0.829 28.830 29.762 -0.172 0.000 1.363 16 H HN 0.740 nan 8.280 nan 0.000 0.492 17 R N 0.983 121.311 120.500 -0.287 0.000 2.109 17 R HA -0.119 4.221 4.340 0.000 0.000 0.227 17 R C 2.233 177.934 176.300 -0.997 0.000 1.132 17 R CA 1.653 57.427 56.100 -0.543 0.000 0.907 17 R CB -0.885 29.076 30.300 -0.564 0.000 0.825 17 R HN 0.108 nan 8.270 nan 0.000 0.432 18 L N 1.049 121.661 121.223 -1.019 0.000 2.064 18 L HA -0.278 4.062 4.340 0.000 0.000 0.216 18 L C 2.929 179.512 176.870 -0.479 0.000 1.077 18 L CA 2.271 56.599 54.840 -0.853 0.000 0.766 18 L CB -1.633 40.142 42.059 -0.474 0.000 0.890 18 L HN 0.618 nan 8.230 nan 0.000 0.435 19 A N 0.126 122.751 122.820 -0.325 0.000 1.870 19 A HA -0.270 4.050 4.320 0.000 0.000 0.219 19 A C 2.281 179.822 177.584 -0.072 0.000 1.224 19 A CA 2.166 54.116 52.037 -0.146 0.000 0.650 19 A CB -1.017 17.924 19.000 -0.099 0.000 0.836 19 A HN 0.390 nan 8.150 nan 0.000 0.454 20 L N -0.968 120.212 121.223 -0.071 0.000 1.943 20 L HA -0.225 4.115 4.340 0.000 0.000 0.215 20 L C 2.379 179.355 176.870 0.177 0.000 1.074 20 L CA 2.652 57.527 54.840 0.058 0.000 0.759 20 L CB -1.643 40.478 42.059 0.102 0.000 0.888 20 L HN 0.674 nan 8.230 nan 0.000 0.433 21 Y N -0.045 120.214 120.300 -0.069 0.000 2.064 21 Y HA -0.460 4.090 4.550 0.000 0.000 0.262 21 Y C 2.990 179.038 175.900 0.247 0.000 1.243 21 Y CA 1.875 59.926 58.100 -0.080 0.000 1.096 21 Y CB -0.588 37.411 38.460 -0.768 0.000 0.915 21 Y HN 0.336 nan 8.280 nan 0.000 0.505 22 R N 0.333 121.049 120.500 0.360 0.000 2.092 22 R HA -0.213 4.127 4.340 0.000 0.000 0.226 22 R C 2.253 178.713 176.300 0.267 0.000 1.140 22 R CA 1.513 57.898 56.100 0.475 0.000 0.910 22 R CB -0.770 29.684 30.300 0.256 0.000 0.822 22 R HN 0.464 nan 8.270 nan 0.000 0.433 23 N N 0.818 119.607 118.700 0.149 0.000 2.122 23 N HA -0.330 4.410 4.740 0.000 0.000 0.199 23 N C 1.509 177.076 175.510 0.096 0.000 1.007 23 N CA 2.249 55.356 53.050 0.094 0.000 0.892 23 N CB -0.235 38.291 38.487 0.066 0.000 1.050 23 N HN 0.428 nan 8.380 nan 0.000 0.468 24 Q N 0.363 120.243 119.800 0.134 0.000 1.965 24 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 24 Q C 2.494 178.554 176.000 0.100 0.000 0.981 24 Q CA 1.664 57.536 55.803 0.115 0.000 0.834 24 Q CB -0.432 28.390 28.738 0.140 0.000 0.900 24 Q HN 0.587 nan 8.270 nan 0.000 0.426 25 A N 1.876 124.797 122.820 0.169 0.000 1.944 25 A HA -0.359 3.961 4.320 0.000 0.000 0.222 25 A C 1.978 179.558 177.584 -0.007 0.000 1.237 25 A CA 2.426 54.499 52.037 0.061 0.000 0.668 25 A CB -0.711 18.295 19.000 0.009 0.000 0.830 25 A HN 0.314 nan 8.150 nan 0.000 0.471 26 K N -0.577 119.836 120.400 0.021 0.000 1.969 26 K HA -0.122 4.198 4.320 0.000 0.000 0.216 26 K C 2.348 178.900 176.600 -0.080 0.000 1.048 26 K CA 1.670 57.944 56.287 -0.023 0.000 0.948 26 K CB -0.535 31.969 32.500 0.007 0.000 0.726 26 K HN 0.461 nan 8.250 nan 0.000 0.442 27 S N 1.799 117.454 115.700 -0.075 0.000 2.380 27 S HA -0.184 4.286 4.470 0.000 0.000 0.229 27 S C 1.790 176.230 174.600 -0.266 0.000 1.043 27 S CA 1.260 59.356 58.200 -0.174 0.000 1.038 27 S CB -0.405 62.761 63.200 -0.057 0.000 0.872 27 S HN 0.233 nan 8.310 nan 0.000 0.456 28 L N 2.277 123.434 121.223 -0.110 0.000 1.961 28 L HA -0.069 4.271 4.340 0.000 0.000 0.210 28 L C 2.096 178.897 176.870 -0.115 0.000 1.072 28 L CA 1.795 56.593 54.840 -0.071 0.000 0.749 28 L CB -1.511 40.539 42.059 -0.015 0.000 0.889 28 L HN 0.352 nan 8.230 nan 0.000 0.432 29 L N -0.279 120.879 121.223 -0.109 0.000 2.113 29 L HA -0.354 3.986 4.340 0.000 0.000 0.221 29 L C 2.391 179.181 176.870 -0.133 0.000 1.084 29 L CA 2.215 56.987 54.840 -0.114 0.000 0.787 29 L CB -1.700 40.297 42.059 -0.103 0.000 0.893 29 L HN 0.345 nan 8.230 nan 0.000 0.440 30 T N -1.767 112.649 114.554 -0.230 0.000 2.652 30 T HA -0.189 4.161 4.350 0.000 0.000 0.267 30 T C 1.516 176.116 174.700 -0.167 0.000 1.039 30 T CA 1.739 63.651 62.100 -0.314 0.000 1.153 30 T CB -0.381 68.056 68.868 -0.720 0.000 0.863 30 T HN 0.424 nan 8.240 nan 0.000 0.428 31 H N -0.078 118.991 119.070 -0.000 0.000 2.586 31 H HA 0.426 4.982 4.556 0.000 0.000 0.273 31 H C 2.084 177.415 175.328 0.004 0.000 0.997 31 H CA 0.151 56.201 56.048 0.003 0.000 1.177 31 H CB -0.174 29.593 29.762 0.008 0.000 1.471 31 H HN 0.557 nan 8.280 nan 0.000 0.538 32 G N 2.036 110.881 108.800 0.075 0.000 2.507 32 G HA2 -0.343 3.617 3.960 0.000 0.000 0.240 32 G HA3 -0.343 3.617 3.960 0.000 0.000 0.240 32 G C 0.618 175.557 174.900 0.066 0.000 1.119 32 G CA 0.519 45.651 45.100 0.054 0.000 0.664 32 G HN 0.595 nan 8.290 nan 0.000 0.516 33 R N -0.421 120.134 120.500 0.092 0.000 2.604 33 R HA 0.807 5.147 4.340 0.000 0.000 0.281 33 R C -1.274 175.086 176.300 0.101 0.000 1.020 33 R CA -1.082 55.067 56.100 0.081 0.000 0.899 33 R CB 1.823 32.162 30.300 0.065 0.000 1.205 33 R HN 0.231 nan 8.270 nan 0.000 0.450 34 I N 1.714 122.333 120.570 0.082 0.000 2.969 34 I HA 0.342 4.512 4.170 0.000 0.000 0.307 34 I C -0.145 176.010 176.117 0.064 0.000 1.149 34 I CA -0.708 60.645 61.300 0.089 0.000 1.008 34 I CB 2.632 40.688 38.000 0.094 0.000 1.232 34 I HN 0.872 nan 8.210 nan 0.000 0.435 35 T N 0.480 115.070 114.554 0.060 0.000 2.758 35 T HA 0.797 5.147 4.350 0.000 0.000 0.285 35 T C -0.110 174.617 174.700 0.045 0.000 0.981 35 T CA -0.349 61.778 62.100 0.046 0.000 0.965 35 T CB 1.581 70.471 68.868 0.036 0.000 0.927 35 T HN 0.908 nan 8.240 nan 0.000 0.448 36 T N -0.523 114.056 114.554 0.040 0.000 2.626 36 T HA 0.668 5.018 4.350 0.000 0.000 0.285 36 T C -0.051 174.669 174.700 0.033 0.000 1.194 36 T CA -0.156 61.968 62.100 0.039 0.000 1.112 36 T CB 0.951 69.847 68.868 0.047 0.000 1.714 36 T HN 0.953 nan 8.240 nan 0.000 0.457 37 T N -0.338 114.236 114.554 0.033 0.000 2.929 37 T HA 0.588 4.938 4.350 0.000 0.000 0.284 37 T C 1.555 176.272 174.700 0.027 0.000 1.014 37 T CA 0.014 62.131 62.100 0.028 0.000 1.051 37 T CB 0.930 69.815 68.868 0.027 0.000 1.028 37 T HN 0.823 nan 8.240 nan 0.000 0.485 38 V N 3.119 123.048 119.914 0.023 0.000 2.325 38 V HA -0.246 3.874 4.120 0.000 0.000 0.244 38 V C -0.586 175.521 176.094 0.021 0.000 1.012 38 V CA 2.422 64.735 62.300 0.021 0.000 1.102 38 V CB -2.058 29.776 31.823 0.019 0.000 0.777 38 V HN 0.831 nan 8.190 nan 0.000 0.503 39 P HA -0.040 nan 4.420 nan 0.000 0.225 39 P C 1.554 178.865 177.300 0.018 0.000 1.156 39 P CA 1.140 64.251 63.100 0.018 0.000 0.787 39 P CB -0.077 31.635 31.700 0.020 0.000 0.802 40 K N -0.050 120.368 120.400 0.030 0.000 2.071 40 K HA -0.268 4.052 4.320 0.000 0.000 0.217 40 K C 1.935 178.552 176.600 0.027 0.000 1.054 40 K CA 2.068 58.379 56.287 0.040 0.000 0.937 40 K CB -0.778 31.750 32.500 0.047 0.000 0.719 40 K HN 0.076 nan 8.250 nan 0.000 0.454 41 A N 1.681 124.518 122.820 0.028 0.000 1.824 41 A HA -0.217 4.103 4.320 0.000 0.000 0.215 41 A C 1.812 179.404 177.584 0.013 0.000 1.209 41 A CA 1.710 53.762 52.037 0.026 0.000 0.614 41 A CB -0.522 18.495 19.000 0.028 0.000 0.852 41 A HN 0.164 nan 8.150 nan 0.000 0.447 42 K N -0.616 119.790 120.400 0.010 0.000 2.037 42 K HA -0.317 4.003 4.320 0.000 0.000 0.229 42 K C 1.903 178.492 176.600 -0.018 0.000 1.040 42 K CA 2.397 58.685 56.287 0.002 0.000 0.981 42 K CB -0.763 31.738 32.500 0.003 0.000 0.749 42 K HN 0.591 nan 8.250 nan 0.000 0.451 43 E N 1.080 121.252 120.200 -0.047 0.000 2.047 43 E HA -0.095 4.255 4.350 0.000 0.000 0.191 43 E C 1.919 178.440 176.600 -0.132 0.000 0.987 43 E CA 0.601 56.932 56.400 -0.116 0.000 0.799 43 E CB -0.365 29.220 29.700 -0.193 0.000 0.752 43 E HN 0.225 nan 8.360 nan 0.000 0.449 44 L N 1.330 122.497 121.223 -0.094 0.000 2.137 44 L HA -0.261 4.079 4.340 0.000 0.000 0.213 44 L C 2.377 179.276 176.870 0.048 0.000 1.085 44 L CA 2.344 57.182 54.840 -0.003 0.000 0.760 44 L CB -0.722 41.365 42.059 0.047 0.000 0.893 44 L HN 0.276 nan 8.230 nan 0.000 0.434 45 R N -0.340 120.174 120.500 0.023 0.000 2.082 45 R HA -0.141 4.199 4.340 0.000 0.000 0.228 45 R C 2.270 178.594 176.300 0.041 0.000 1.140 45 R CA 1.876 57.996 56.100 0.033 0.000 0.920 45 R CB -1.190 29.125 30.300 0.025 0.000 0.828 45 R HN 0.290 nan 8.270 nan 0.000 0.430 46 G N 0.485 109.299 108.800 0.024 0.000 2.606 46 G HA2 -0.383 3.577 3.960 0.000 0.000 0.221 46 G HA3 -0.383 3.577 3.960 0.000 0.000 0.221 46 G C 1.248 176.220 174.900 0.120 0.000 1.152 46 G CA 1.284 46.410 45.100 0.044 0.000 0.765 46 G HN 0.463 nan 8.290 nan 0.000 0.595 47 F N 1.283 121.193 119.950 -0.068 0.000 2.037 47 F HA -0.006 4.521 4.527 0.000 0.000 0.291 47 F C 2.810 178.642 175.800 0.054 0.000 1.137 47 F CA 1.449 59.443 58.000 -0.011 0.000 1.178 47 F CB -0.768 38.174 39.000 -0.098 0.000 0.995 47 F HN -0.007 nan 8.300 nan 0.000 0.472 48 V N 1.694 121.459 119.914 -0.249 0.000 2.527 48 V HA -0.353 3.767 4.120 0.000 0.000 0.255 48 V C 2.361 178.324 176.094 -0.218 0.000 1.081 48 V CA 2.043 64.114 62.300 -0.382 0.000 1.092 48 V CB -1.118 30.634 31.823 -0.119 0.000 0.673 48 V HN 0.573 nan 8.190 nan 0.000 0.470 49 D N 0.502 120.863 120.400 -0.065 0.000 2.157 49 D HA -0.338 4.302 4.640 0.000 0.000 0.197 49 D C 2.070 178.398 176.300 0.047 0.000 0.995 49 D CA 2.477 56.489 54.000 0.021 0.000 0.860 49 D CB -0.309 40.523 40.800 0.054 0.000 1.016 49 D HN 0.547 nan 8.370 nan 0.000 0.452 50 H N -0.115 118.954 119.070 -0.001 0.000 2.400 50 H HA -0.161 4.395 4.556 0.000 0.000 0.295 50 H C 2.253 177.603 175.328 0.037 0.000 1.118 50 H CA 1.746 57.820 56.048 0.043 0.000 1.256 50 H CB -0.640 29.151 29.762 0.047 0.000 1.365 50 H HN 0.144 nan 8.280 nan 0.000 0.502 51 L N 0.110 121.177 121.223 -0.261 0.000 1.956 51 L HA -0.203 4.137 4.340 0.000 0.000 0.216 51 L C 2.635 179.412 176.870 -0.155 0.000 1.073 51 L CA 1.827 56.491 54.840 -0.294 0.000 0.762 51 L CB -1.013 40.812 42.059 -0.390 0.000 0.889 51 L HN 0.417 nan 8.230 nan 0.000 0.433 52 I N -0.870 119.640 120.570 -0.101 0.000 2.236 52 I HA -0.400 3.770 4.170 0.000 0.000 0.249 52 I C 2.557 178.685 176.117 0.018 0.000 1.102 52 I CA 1.822 63.098 61.300 -0.040 0.000 1.365 52 I CB -0.864 37.158 38.000 0.037 0.000 1.051 52 I HN 0.541 nan 8.210 nan 0.000 0.420 53 H N 1.238 120.269 119.070 -0.065 0.000 2.289 53 H HA -0.215 4.341 4.556 -0.000 0.000 0.294 53 H C 2.116 177.395 175.328 -0.082 0.000 1.095 53 H CA 2.371 58.386 56.048 -0.055 0.000 1.256 53 H CB -0.256 29.459 29.762 -0.078 0.000 1.359 53 H HN 0.320 nan 8.280 nan 0.000 0.487 54 L N 0.744 122.034 121.223 0.111 0.000 2.156 54 L HA 0.009 4.349 4.340 0.000 0.000 0.208 54 L C 3.108 180.155 176.870 0.295 0.000 1.095 54 L CA 1.267 56.240 54.840 0.222 0.000 0.770 54 L CB -1.106 41.033 42.059 0.134 0.000 0.914 54 L HN 0.288 nan 8.230 nan 0.000 0.439 55 A N 0.844 123.759 122.820 0.157 0.000 1.896 55 A HA -0.356 3.964 4.320 0.000 0.000 0.220 55 A C 2.315 179.443 177.584 -0.760 0.000 1.206 55 A CA 2.651 54.644 52.037 -0.073 0.000 0.647 55 A CB -0.589 18.343 19.000 -0.114 0.000 0.828 55 A HN 0.546 nan 8.150 nan 0.000 0.455 56 K N -1.128 119.062 120.400 -0.350 0.000 1.973 56 K HA -0.112 4.208 4.320 0.000 0.000 0.212 56 K C 2.108 178.551 176.600 -0.262 0.000 1.047 56 K CA 1.007 57.103 56.287 -0.319 0.000 0.937 56 K CB -0.419 31.973 32.500 -0.180 0.000 0.721 56 K HN 0.312 nan 8.250 nan 0.000 0.440 57 R N 0.697 121.172 120.500 -0.043 0.000 2.311 57 R HA -0.220 4.120 4.340 0.000 0.000 0.255 57 R C 0.740 177.104 176.300 0.107 0.000 1.101 57 R CA 1.860 58.038 56.100 0.130 0.000 0.948 57 R CB -1.424 29.052 30.300 0.293 0.000 0.943 57 R HN 0.657 nan 8.270 nan 0.000 0.448 58 G N 2.708 111.566 108.800 0.096 0.000 2.402 58 G HA2 -0.237 3.723 3.960 0.000 0.000 0.241 58 G HA3 -0.237 3.723 3.960 0.000 0.000 0.241 58 G C -0.610 174.511 174.900 0.368 0.000 0.871 58 G CA 0.641 45.807 45.100 0.109 0.000 1.232 58 G HN 0.705 nan 8.290 nan 0.000 0.369 59 D N 0.520 121.246 120.400 0.543 0.000 2.912 59 D HA 0.058 4.698 4.640 0.000 0.000 0.263 59 D C 1.277 177.653 176.300 0.127 0.000 1.152 59 D CA -0.310 53.840 54.000 0.251 0.000 0.728 59 D CB -0.066 40.845 40.800 0.185 0.000 1.337 59 D HN 0.637 nan 8.370 nan 0.000 0.435 60 L N 0.132 121.403 121.223 0.081 0.000 2.010 60 L HA -0.230 4.110 4.340 0.000 0.000 0.219 60 L C 2.511 179.387 176.870 0.009 0.000 1.077 60 L CA 1.328 56.180 54.840 0.020 0.000 0.773 60 L CB -1.172 40.916 42.059 0.047 0.000 0.892 60 L HN 0.516 nan 8.230 nan 0.000 0.436 61 H N 0.579 119.639 119.070 -0.017 0.000 2.312 61 H HA -0.181 4.375 4.556 0.000 0.000 0.299 61 H C 2.321 177.627 175.328 -0.036 0.000 1.051 61 H CA 1.851 57.890 56.048 -0.015 0.000 1.227 61 H CB -0.005 29.767 29.762 0.017 0.000 1.389 61 H HN 0.350 nan 8.280 nan 0.000 0.524 62 A N 1.587 124.511 122.820 0.172 0.000 1.935 62 A HA -0.355 3.965 4.320 0.000 0.000 0.224 62 A C 2.514 180.034 177.584 -0.107 0.000 1.324 62 A CA 2.601 54.706 52.037 0.113 0.000 0.686 62 A CB -0.977 18.190 19.000 0.279 0.000 0.837 62 A HN 0.549 nan 8.150 nan 0.000 0.481 63 R N -0.953 119.331 120.500 -0.359 0.000 2.148 63 R HA -0.262 4.079 4.340 0.000 0.000 0.230 63 R C 2.569 178.675 176.300 -0.324 0.000 1.120 63 R CA 2.027 57.733 56.100 -0.657 0.000 0.902 63 R CB -0.706 29.196 30.300 -0.664 0.000 0.839 63 R HN 0.796 nan 8.270 nan 0.000 0.431 64 R N 1.611 121.963 120.500 -0.247 0.000 2.189 64 R HA -0.267 4.073 4.340 0.000 0.000 0.252 64 R C 2.120 178.318 176.300 -0.170 0.000 1.134 64 R CA 2.323 58.301 56.100 -0.204 0.000 0.954 64 R CB -1.158 28.992 30.300 -0.251 0.000 0.890 64 R HN 0.427 nan 8.270 nan 0.000 0.443 65 L N 0.864 121.996 121.223 -0.152 0.000 1.948 65 L HA -0.156 4.184 4.340 0.000 0.000 0.212 65 L C 2.642 179.488 176.870 -0.040 0.000 1.074 65 L CA 1.768 56.564 54.840 -0.074 0.000 0.753 65 L CB -0.366 41.688 42.059 -0.009 0.000 0.888 65 L HN 0.128 nan 8.230 nan 0.000 0.432 66 V N 0.620 120.510 119.914 -0.039 0.000 2.568 66 V HA -0.305 3.815 4.120 0.000 0.000 0.253 66 V C 2.454 178.529 176.094 -0.032 0.000 1.072 66 V CA 1.494 63.784 62.300 -0.017 0.000 1.084 66 V CB -0.653 31.153 31.823 -0.028 0.000 0.676 66 V HN 0.493 nan 8.190 nan 0.000 0.469 67 L N 0.776 121.950 121.223 -0.081 0.000 2.012 67 L HA -0.239 4.101 4.340 0.000 0.000 0.210 67 L C 2.553 179.401 176.870 -0.037 0.000 1.073 67 L CA 2.421 57.217 54.840 -0.072 0.000 0.748 67 L CB -0.989 41.007 42.059 -0.105 0.000 0.891 67 L HN 0.313 nan 8.230 nan 0.000 0.431 68 R N -0.076 120.399 120.500 -0.042 0.000 2.190 68 R HA -0.290 4.050 4.340 0.000 0.000 0.255 68 R C 1.768 178.074 176.300 0.010 0.000 1.143 68 R CA 2.884 58.971 56.100 -0.021 0.000 0.965 68 R CB -0.286 30.002 30.300 -0.019 0.000 0.889 68 R HN 0.555 nan 8.270 nan 0.000 0.448 69 D N -0.729 119.694 120.400 0.037 0.000 2.183 69 D HA -0.035 4.605 4.640 0.000 0.000 0.205 69 D C 1.641 177.992 176.300 0.085 0.000 0.962 69 D CA 0.975 55.026 54.000 0.085 0.000 0.849 69 D CB 0.167 41.070 40.800 0.172 0.000 0.978 69 D HN 0.236 nan 8.370 nan 0.000 0.488 70 L N -0.165 121.089 121.223 0.052 0.000 2.416 70 L HA 0.154 4.494 4.340 0.000 0.000 0.216 70 L C -0.116 176.766 176.870 0.019 0.000 1.098 70 L CA 0.204 55.071 54.840 0.045 0.000 0.840 70 L CB -0.377 41.696 42.059 0.022 0.000 0.981 70 L HN 0.057 nan 8.230 nan 0.000 0.462 71 Q N 1.561 121.362 119.800 0.003 0.000 2.670 71 Q HA -0.235 4.105 4.340 0.000 0.000 0.186 71 Q C -0.683 175.312 176.000 -0.010 0.000 1.417 71 Q CA 1.047 56.846 55.803 -0.007 0.000 0.634 71 Q CB -0.837 27.900 28.738 -0.001 0.000 0.753 71 Q HN 0.510 nan 8.270 nan 0.000 0.313 72 D N -0.537 119.851 120.400 -0.019 0.000 2.896 72 D HA -0.019 4.621 4.640 0.000 0.000 0.119 72 D C 0.524 176.810 176.300 -0.024 0.000 0.793 72 D CA 0.423 54.412 54.000 -0.018 0.000 1.529 72 D CB -0.194 40.599 40.800 -0.012 0.000 4.513 72 D HN 0.237 nan 8.370 nan 0.000 0.852 73 V N 2.661 122.560 119.914 -0.025 0.000 2.219 73 V HA -0.254 3.865 4.120 0.000 0.000 0.248 73 V C 2.395 178.478 176.094 -0.017 0.000 1.053 73 V CA 1.929 64.213 62.300 -0.026 0.000 1.009 73 V CB -0.907 30.903 31.823 -0.022 0.000 0.636 73 V HN 0.593 nan 8.190 nan 0.000 0.445 74 K N 0.402 120.795 120.400 -0.012 0.000 2.037 74 K HA -0.242 4.078 4.320 0.000 0.000 0.229 74 K C 2.108 178.702 176.600 -0.009 0.000 1.040 74 K CA 2.776 59.058 56.287 -0.008 0.000 0.981 74 K CB -1.087 31.409 32.500 -0.006 0.000 0.749 74 K HN 0.517 nan 8.250 nan 0.000 0.451 75 L N -0.078 121.136 121.223 -0.015 0.000 1.988 75 L HA -0.216 4.124 4.340 0.000 0.000 0.207 75 L C 2.137 179.002 176.870 -0.008 0.000 1.071 75 L CA 1.272 56.101 54.840 -0.018 0.000 0.744 75 L CB -0.541 41.501 42.059 -0.028 0.000 0.893 75 L HN 0.104 nan 8.230 nan 0.000 0.433 76 V N 0.297 120.201 119.914 -0.018 0.000 2.277 76 V HA -0.514 3.606 4.120 0.000 0.000 0.255 76 V C 2.615 178.720 176.094 0.018 0.000 1.059 76 V CA 2.767 65.050 62.300 -0.028 0.000 1.096 76 V CB -0.795 30.992 31.823 -0.060 0.000 0.741 76 V HN 0.504 nan 8.190 nan 0.000 0.476 77 R N -0.598 119.912 120.500 0.016 0.000 2.062 77 R HA -0.158 4.182 4.340 0.000 0.000 0.231 77 R C 2.285 178.625 176.300 0.067 0.000 1.136 77 R CA 1.534 57.670 56.100 0.061 0.000 0.948 77 R CB -0.500 29.818 30.300 0.030 0.000 0.845 77 R HN 0.481 nan 8.270 nan 0.000 0.430 78 K N 1.338 121.753 120.400 0.026 0.000 2.081 78 K HA -0.267 4.053 4.320 0.000 0.000 0.222 78 K C 1.952 178.554 176.600 0.003 0.000 1.055 78 K CA 2.178 58.470 56.287 0.007 0.000 0.954 78 K CB -0.527 31.969 32.500 -0.008 0.000 0.732 78 K HN 0.251 nan 8.250 nan 0.000 0.458 79 L N -1.310 119.920 121.223 0.012 0.000 1.993 79 L HA -0.028 4.312 4.340 0.000 0.000 0.206 79 L C 2.124 179.000 176.870 0.010 0.000 1.074 79 L CA 1.578 56.408 54.840 -0.017 0.000 0.746 79 L CB -0.647 41.406 42.059 -0.010 0.000 0.896 79 L HN 0.217 nan 8.230 nan 0.000 0.435 80 F N 1.695 121.598 119.950 -0.079 0.000 2.176 80 F HA -0.329 4.198 4.527 0.000 0.000 0.301 80 F C 1.900 177.667 175.800 -0.055 0.000 1.071 80 F CA 2.359 60.321 58.000 -0.064 0.000 1.289 80 F CB -0.226 38.747 39.000 -0.045 0.000 1.028 80 F HN 0.662 nan 8.300 nan 0.000 0.494 81 D N -3.202 117.226 120.400 0.048 0.000 2.482 81 D HA -0.031 4.609 4.640 0.000 0.000 0.251 81 D C 1.810 178.087 176.300 -0.039 0.000 1.073 81 D CA 0.180 54.172 54.000 -0.012 0.000 0.892 81 D CB -0.855 39.971 40.800 0.045 0.000 1.202 81 D HN 0.039 nan 8.370 nan 0.000 0.496 82 E N 0.167 120.349 120.200 -0.029 0.000 2.085 82 E HA -0.090 4.260 4.350 0.000 0.000 0.194 82 E C 1.277 177.838 176.600 -0.065 0.000 0.994 82 E CA 1.097 57.474 56.400 -0.038 0.000 0.801 82 E CB 0.235 29.915 29.700 -0.033 0.000 0.743 82 E HN 0.385 nan 8.360 nan 0.000 0.453 83 I N -1.862 118.639 120.570 -0.115 0.000 4.770 83 I HA 0.119 4.289 4.170 0.000 0.000 0.327 83 I C 2.091 178.082 176.117 -0.209 0.000 1.271 83 I CA 0.621 61.829 61.300 -0.154 0.000 1.320 83 I CB -1.237 36.615 38.000 -0.247 0.000 1.319 83 I HN -0.132 nan 8.210 nan 0.000 0.462 84 A N 2.613 125.280 122.820 -0.256 0.000 1.954 84 A HA -0.191 4.129 4.320 0.000 0.000 0.222 84 A C -0.163 177.292 177.584 -0.214 0.000 1.199 84 A CA 2.444 54.298 52.037 -0.306 0.000 0.657 84 A CB -1.981 16.754 19.000 -0.443 0.000 0.823 84 A HN 0.279 nan 8.150 nan 0.000 0.463 85 P HA -0.137 nan 4.420 nan 0.000 0.213 85 P C 1.410 178.683 177.300 -0.045 0.000 1.170 85 P CA 1.175 64.215 63.100 -0.100 0.000 0.889 85 P CB -0.211 31.444 31.700 -0.076 0.000 0.782 86 R N -1.193 119.306 120.500 -0.001 0.000 2.246 86 R HA -0.242 4.098 4.340 0.000 0.000 0.266 86 R C 2.313 178.681 176.300 0.112 0.000 1.163 86 R CA 2.032 58.182 56.100 0.084 0.000 0.992 86 R CB -1.418 28.992 30.300 0.184 0.000 0.895 86 R HN 0.422 nan 8.270 nan 0.000 0.465 87 Y N -0.314 119.804 120.300 -0.304 0.000 2.353 87 Y HA 0.057 4.607 4.550 0.000 0.000 0.294 87 Y C 1.203 176.903 175.900 -0.334 0.000 1.135 87 Y CA -0.731 57.081 58.100 -0.479 0.000 1.176 87 Y CB 0.058 37.978 38.460 -0.900 0.000 1.124 87 Y HN -0.102 nan 8.280 nan 0.000 0.537 88 R N 2.832 123.286 120.500 -0.077 0.000 4.478 88 R HA -0.185 4.155 4.340 0.000 0.000 0.228 88 R C -1.143 175.136 176.300 -0.036 0.000 0.457 88 R CA 1.504 57.570 56.100 -0.056 0.000 0.951 88 R CB -1.344 28.904 30.300 -0.087 0.000 0.917 88 R HN 0.721 nan 8.270 nan 0.000 0.295 89 D N -1.523 118.880 120.400 0.005 0.000 3.793 89 D HA -0.059 4.581 4.640 0.000 0.000 0.463 89 D C 0.021 176.341 176.300 0.033 0.000 0.429 89 D CA -0.440 53.560 54.000 -0.000 0.000 0.891 89 D CB -0.510 40.268 40.800 -0.036 0.000 1.503 89 D HN 0.295 nan 8.370 nan 0.000 0.205 90 R N -0.185 120.376 120.500 0.101 0.000 2.527 90 R HA 0.564 4.904 4.340 0.000 0.000 0.236 90 R C -0.356 176.045 176.300 0.168 0.000 1.257 90 R CA -0.422 55.776 56.100 0.162 0.000 1.088 90 R CB 0.251 30.722 30.300 0.286 0.000 1.396 90 R HN -0.052 nan 8.270 nan 0.000 0.571 91 Q N -0.286 119.566 119.800 0.087 0.000 2.553 91 Q HA 0.225 4.565 4.340 0.000 0.000 0.395 91 Q C -0.139 175.747 176.000 -0.190 0.000 0.971 91 Q CA 0.376 56.163 55.803 -0.027 0.000 1.090 91 Q CB 0.583 29.312 28.738 -0.014 0.000 1.328 91 Q HN 0.905 nan 8.270 nan 0.000 0.413 92 G N -0.050 108.416 108.800 -0.558 0.000 2.539 92 G HA2 -0.202 3.758 3.960 0.000 0.000 0.256 92 G HA3 -0.202 3.758 3.960 0.000 0.000 0.256 92 G C 0.688 175.107 174.900 -0.801 0.000 1.233 92 G CA -0.164 44.310 45.100 -1.043 0.000 0.936 92 G HN 1.197 nan 8.290 nan 0.000 0.571 93 G N -1.443 107.127 108.800 -0.384 0.000 2.244 93 G HA2 -0.329 3.631 3.960 0.000 0.000 0.274 93 G HA3 -0.329 3.631 3.960 0.000 0.000 0.274 93 G C 0.963 175.879 174.900 0.027 0.000 1.002 93 G CA 1.500 46.526 45.100 -0.124 0.000 0.740 93 G HN 1.561 nan 8.290 nan 0.000 0.516 94 Y N 0.672 121.031 120.300 0.099 0.000 2.821 94 Y HA -0.025 4.525 4.550 -0.000 0.000 0.300 94 Y C 1.565 177.565 175.900 0.168 0.000 1.162 94 Y CA 0.525 58.743 58.100 0.196 0.000 1.424 94 Y CB -0.082 38.575 38.460 0.328 0.000 0.972 94 Y HN 0.289 nan 8.280 nan 0.000 0.561 95 T N 1.031 115.714 114.554 0.214 0.000 2.829 95 T HA 0.371 4.721 4.350 0.000 0.000 0.282 95 T C -0.234 174.527 174.700 0.102 0.000 0.990 95 T CA -0.812 61.370 62.100 0.136 0.000 1.028 95 T CB 1.861 70.777 68.868 0.081 0.000 0.951 95 T HN 0.156 nan 8.240 nan 0.000 0.460 96 R N 2.596 123.150 120.500 0.089 0.000 2.412 96 R HA 0.526 4.866 4.340 0.000 0.000 0.304 96 R C -1.574 174.757 176.300 0.051 0.000 1.066 96 R CA -0.428 55.710 56.100 0.064 0.000 0.923 96 R CB 0.523 30.861 30.300 0.063 0.000 1.156 96 R HN 0.461 nan 8.270 nan 0.000 0.513 97 V N 6.724 126.663 119.914 0.041 0.000 2.383 97 V HA 0.442 4.562 4.120 0.000 0.000 0.275 97 V C -0.263 175.849 176.094 0.029 0.000 1.036 97 V CA -0.499 61.821 62.300 0.034 0.000 0.889 97 V CB 1.228 33.068 31.823 0.029 0.000 0.985 97 V HN 0.627 nan 8.190 nan 0.000 0.459 98 L N 4.850 126.090 121.223 0.029 0.000 2.505 98 L HA 0.507 4.847 4.340 0.000 0.000 0.266 98 L C -0.735 176.149 176.870 0.022 0.000 0.954 98 L CA -1.243 53.611 54.840 0.024 0.000 0.852 98 L CB 2.300 44.373 42.059 0.024 0.000 1.282 98 L HN 0.451 nan 8.230 nan 0.000 0.403 99 K N 3.047 123.458 120.400 0.019 0.000 2.395 99 K HA 0.164 4.484 4.320 0.000 0.000 0.283 99 K C 0.171 176.781 176.600 0.016 0.000 1.068 99 K CA -0.074 56.223 56.287 0.017 0.000 1.039 99 K CB -0.034 32.474 32.500 0.015 0.000 0.924 99 K HN 0.302 nan 8.250 nan 0.000 0.468 100 L N 1.795 123.028 121.223 0.016 0.000 2.469 100 L HA 0.070 4.410 4.340 0.000 0.000 0.172 100 L C 1.332 178.210 176.870 0.012 0.000 1.042 100 L CA 1.007 55.856 54.840 0.015 0.000 0.992 100 L CB -0.321 41.747 42.059 0.016 0.000 1.556 100 L HN 0.761 nan 8.230 nan 0.000 0.497 101 A N -0.849 121.978 122.820 0.011 0.000 2.115 101 A HA 0.109 4.429 4.320 0.000 0.000 0.211 101 A C 0.750 178.339 177.584 0.009 0.000 1.169 101 A CA 0.485 52.528 52.037 0.009 0.000 0.787 101 A CB 0.170 19.174 19.000 0.008 0.000 0.858 101 A HN 0.690 nan 8.150 nan 0.000 0.474 102 E N -0.184 120.021 120.200 0.010 0.000 2.437 102 E HA 0.536 4.886 4.350 0.000 0.000 0.253 102 E C -1.057 175.549 176.600 0.010 0.000 0.905 102 E CA -0.893 55.513 56.400 0.009 0.000 0.871 102 E CB 0.782 30.487 29.700 0.008 0.000 1.649 102 E HN 0.292 nan 8.360 nan 0.000 0.422 103 R N 1.104 121.610 120.500 0.010 0.000 2.532 103 R HA 0.565 4.905 4.340 0.000 0.000 0.297 103 R C -0.125 176.181 176.300 0.010 0.000 0.984 103 R CA -0.952 55.154 56.100 0.010 0.000 0.884 103 R CB 1.562 31.868 30.300 0.009 0.000 1.182 103 R HN 0.496 nan 8.270 nan 0.000 0.442 104 R N 1.720 122.226 120.500 0.011 0.000 2.802 104 R HA -0.064 4.276 4.340 0.000 0.000 0.264 104 R C 0.041 176.346 176.300 0.008 0.000 0.996 104 R CA 0.107 56.213 56.100 0.010 0.000 1.123 104 R CB 0.538 30.844 30.300 0.012 0.000 0.996 104 R HN 0.582 nan 8.270 nan 0.000 0.444 105 R N 0.506 121.011 120.500 0.007 0.000 2.783 105 R HA 0.167 4.507 4.340 0.000 0.000 0.276 105 R C 1.146 177.449 176.300 0.005 0.000 1.223 105 R CA 1.366 57.469 56.100 0.006 0.000 1.173 105 R CB -0.164 30.139 30.300 0.005 0.000 1.157 105 R HN 0.808 nan 8.270 nan 0.000 0.600 106 G N 0.040 108.843 108.800 0.005 0.000 2.746 106 G HA2 -0.425 3.535 3.960 0.000 0.000 0.236 106 G HA3 -0.425 3.535 3.960 0.000 0.000 0.236 106 G C 0.603 175.505 174.900 0.004 0.000 1.172 106 G CA 1.328 46.431 45.100 0.004 0.000 0.736 106 G HN 0.752 nan 8.290 nan 0.000 0.519 107 D N -1.339 119.064 120.400 0.005 0.000 2.626 107 D HA 0.377 5.017 4.640 0.000 0.000 0.274 107 D C 1.777 178.080 176.300 0.006 0.000 1.045 107 D CA 1.455 55.458 54.000 0.006 0.000 0.925 107 D CB -0.674 40.130 40.800 0.006 0.000 1.260 107 D HN 1.823 nan 8.370 nan 0.000 0.490 108 G N 0.655 109.459 108.800 0.007 0.000 2.167 108 G HA2 0.055 4.015 3.960 0.000 0.000 0.194 108 G HA3 0.055 4.015 3.960 0.000 0.000 0.194 108 G C 0.351 175.256 174.900 0.009 0.000 1.027 108 G CA 0.085 45.190 45.100 0.007 0.000 0.717 108 G HN 0.796 nan 8.290 nan 0.000 0.501 109 A N 1.313 124.139 122.820 0.010 0.000 2.505 109 A HA 0.566 4.886 4.320 0.000 0.000 0.271 109 A C -1.210 176.382 177.584 0.013 0.000 1.112 109 A CA -0.480 51.564 52.037 0.012 0.000 0.781 109 A CB 0.078 19.085 19.000 0.013 0.000 1.059 109 A HN 0.271 nan 8.150 nan 0.000 0.508 110 P HA 0.259 nan 4.420 nan 0.000 0.271 110 P C -0.520 176.790 177.300 0.016 0.000 1.233 110 P CA 0.515 63.623 63.100 0.014 0.000 0.764 110 P CB 0.588 32.295 31.700 0.013 0.000 0.825 111 L N 2.332 123.565 121.223 0.017 0.000 2.216 111 L HA 0.969 5.309 4.340 0.000 0.000 0.260 111 L C 0.407 177.289 176.870 0.020 0.000 1.036 111 L CA -1.078 53.774 54.840 0.020 0.000 0.914 111 L CB 1.151 43.223 42.059 0.020 0.000 1.501 111 L HN 0.350 nan 8.230 nan 0.000 0.485 112 A N -0.158 122.676 122.820 0.024 0.000 2.457 112 A HA 0.696 5.016 4.320 0.000 0.000 0.305 112 A C -2.345 175.256 177.584 0.029 0.000 1.110 112 A CA -0.355 51.697 52.037 0.024 0.000 0.616 112 A CB 1.303 20.317 19.000 0.023 0.000 1.371 112 A HN 0.382 nan 8.150 nan 0.000 0.525 113 L N 0.467 121.708 121.223 0.030 0.000 2.370 113 L HA 0.896 5.236 4.340 0.000 0.000 0.266 113 L C -1.329 175.564 176.870 0.038 0.000 1.002 113 L CA -0.621 54.240 54.840 0.036 0.000 0.818 113 L CB 1.608 43.687 42.059 0.033 0.000 1.325 113 L HN 0.768 nan 8.230 nan 0.000 0.418 114 V N 3.914 123.854 119.914 0.044 0.000 3.012 114 V HA 0.703 4.823 4.120 0.000 0.000 0.307 114 V C -0.684 175.442 176.094 0.054 0.000 1.166 114 V CA -0.598 61.730 62.300 0.047 0.000 0.974 114 V CB 2.332 34.181 31.823 0.044 0.000 1.040 114 V HN 0.925 nan 8.190 nan 0.000 0.428 115 E N 3.095 123.331 120.200 0.061 0.000 2.377 115 E HA 0.391 4.741 4.350 0.000 0.000 0.266 115 E C -1.444 175.213 176.600 0.094 0.000 1.111 115 E CA -0.984 55.457 56.400 0.068 0.000 0.889 115 E CB 1.660 31.401 29.700 0.068 0.000 1.644 115 E HN 0.585 nan 8.360 nan 0.000 0.464 116 L N 0.072 121.356 121.223 0.103 0.000 2.410 116 L HA 0.420 4.760 4.340 0.000 0.000 0.273 116 L C 0.750 177.755 176.870 0.226 0.000 1.144 116 L CA -1.037 53.917 54.840 0.190 0.000 0.863 116 L CB 0.537 42.679 42.059 0.138 0.000 1.140 116 L HN 0.305 nan 8.230 nan 0.000 0.463 117 V N 4.026 124.086 119.914 0.243 0.000 2.326 117 V HA 0.174 4.294 4.120 0.000 0.000 0.249 117 V C 0.519 176.618 176.094 0.007 0.000 1.114 117 V CA -0.020 62.350 62.300 0.117 0.000 1.028 117 V CB -0.197 31.686 31.823 0.101 0.000 1.170 117 V HN 0.847 nan 8.190 nan 0.000 0.494 118 E N 0.000 120.212 120.200 0.019 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 118 E CB 0.000 29.707 29.700 0.012 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440