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 2vgx_1_B DATA FIRST_RESID -5 DATA SEQUENCE GPLGSXXXXX XXXXXXXXXX XXXXXXGGGT IAMLNEISSD TLEQLYSLAF DATA SEQUENCE NQYQSGXYED AHXVFQALCV LDHYDSRFFL GLGACRQAMG QYDLAIHSYS DATA SEQUENCE YGAVMDIXEP RFPFHAAECL LQXGELAEAE SGLFLAQELI ANXPEFXELS DATA SEQUENCE TRVSSMLEAI XLXXEM 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.842 3.960 -0.196 0.000 0.244 -5 G C 0.000 174.904 174.900 0.007 0.000 0.946 -5 G CA 0.000 45.104 45.100 0.006 0.000 0.502 -4 P HA 0.081 nan 4.420 nan 0.000 0.239 -4 P C 0.958 178.263 177.300 0.010 0.000 1.184 -4 P CA 0.293 63.399 63.100 0.009 0.000 0.760 -4 P CB 0.341 32.047 31.700 0.010 0.000 0.884 -3 L N -1.536 119.693 121.223 0.010 0.000 2.590 -3 L HA 0.337 4.559 4.340 -0.196 0.000 0.227 -3 L C 1.567 178.443 176.870 0.009 0.000 1.099 -3 L CA 0.900 55.746 54.840 0.010 0.000 0.872 -3 L CB -0.883 41.182 42.059 0.011 0.000 1.088 -3 L HN 0.166 nan 8.230 nan 0.000 0.479 -2 G N -0.114 108.691 108.800 0.008 0.000 2.525 -2 G HA2 -0.173 3.669 3.960 -0.196 0.000 0.248 -2 G HA3 -0.173 3.669 3.960 -0.196 0.000 0.248 -2 G C -0.125 174.779 174.900 0.007 0.000 1.238 -2 G CA 0.038 45.142 45.100 0.007 0.000 0.926 -2 G HN 0.645 nan 8.290 nan 0.000 0.574 22 G N -0.095 108.709 108.800 0.007 0.000 2.446 22 G HA2 0.184 4.026 3.960 -0.196 0.000 0.217 22 G HA3 0.184 4.026 3.960 -0.196 0.000 0.217 22 G C 1.778 176.683 174.900 0.008 0.000 1.168 22 G CA 1.920 47.025 45.100 0.007 0.000 0.771 22 G HN 1.484 nan 8.290 nan 0.000 0.551 23 G N 0.033 108.838 108.800 0.008 0.000 2.408 23 G HA2 -0.086 3.756 3.960 -0.196 0.000 0.217 23 G HA3 -0.086 3.756 3.960 -0.196 0.000 0.217 23 G C 1.844 176.750 174.900 0.011 0.000 1.150 23 G CA 1.713 46.819 45.100 0.010 0.000 0.776 23 G HN 0.393 nan 8.290 nan 0.000 0.542 24 T N 1.893 116.453 114.554 0.010 0.000 2.674 24 T HA -0.095 4.138 4.350 -0.196 0.000 0.265 24 T C 2.321 177.028 174.700 0.011 0.000 1.039 24 T CA 0.956 63.063 62.100 0.011 0.000 1.150 24 T CB -0.094 68.779 68.868 0.009 0.000 0.864 24 T HN 0.073 nan 8.240 nan 0.000 0.427 25 I N 1.863 122.439 120.570 0.010 0.000 2.286 25 I HA -0.077 3.975 4.170 -0.196 0.000 0.248 25 I C 2.840 178.964 176.117 0.012 0.000 1.115 25 I CA 0.726 62.033 61.300 0.010 0.000 1.392 25 I CB -1.709 36.297 38.000 0.009 0.000 1.065 25 I HN 0.193 nan 8.210 nan 0.000 0.418 26 A N 0.139 122.966 122.820 0.013 0.000 1.930 26 A HA -0.228 3.975 4.320 -0.196 0.000 0.217 26 A C 2.331 179.925 177.584 0.017 0.000 1.175 26 A CA 1.767 53.812 52.037 0.014 0.000 0.627 26 A CB -0.565 18.444 19.000 0.014 0.000 0.815 26 A HN 0.380 nan 8.150 nan 0.000 0.443 27 M N -0.171 119.439 119.600 0.017 0.000 2.175 27 M HA 0.033 4.396 4.480 -0.196 0.000 0.264 27 M C 1.562 177.873 176.300 0.019 0.000 1.063 27 M CA 1.553 56.864 55.300 0.019 0.000 1.119 27 M CB -0.511 32.100 32.600 0.018 0.000 1.377 27 M HN 0.320 nan 8.290 nan 0.000 0.415 28 L N -0.424 120.809 121.223 0.016 0.000 2.376 28 L HA -0.057 4.165 4.340 -0.196 0.000 0.219 28 L C 1.472 178.352 176.870 0.016 0.000 1.133 28 L CA 0.457 55.306 54.840 0.015 0.000 0.816 28 L CB -0.761 41.306 42.059 0.013 0.000 0.933 28 L HN 0.369 nan 8.230 nan 0.000 0.449 29 N N -0.495 118.215 118.700 0.017 0.000 2.220 29 N HA 0.110 4.732 4.740 -0.196 0.000 0.195 29 N C -0.085 175.438 175.510 0.022 0.000 1.123 29 N CA 0.309 53.370 53.050 0.018 0.000 0.874 29 N CB 0.899 39.396 38.487 0.016 0.000 0.995 29 N HN 0.411 nan 8.380 nan 0.000 0.498 30 E N 0.432 120.647 120.200 0.025 0.000 2.317 30 E HA 0.358 4.590 4.350 -0.196 0.000 0.270 30 E C -0.557 176.064 176.600 0.035 0.000 0.885 30 E CA -0.727 55.692 56.400 0.031 0.000 0.760 30 E CB 2.467 32.185 29.700 0.030 0.000 1.227 30 E HN -0.092 nan 8.360 nan 0.000 0.434 31 I N 2.752 123.348 120.570 0.043 0.000 2.396 31 I HA 0.111 4.163 4.170 -0.196 0.000 0.289 31 I C 0.599 176.752 176.117 0.061 0.000 1.056 31 I CA 0.154 61.485 61.300 0.052 0.000 1.365 31 I CB -0.033 38.003 38.000 0.059 0.000 1.407 31 I HN 0.485 nan 8.210 nan 0.000 0.509 32 S N 3.567 119.304 115.700 0.061 0.000 2.715 32 S HA 0.435 4.787 4.470 -0.196 0.000 0.307 32 S C 0.950 175.599 174.600 0.082 0.000 1.119 32 S CA -0.621 57.617 58.200 0.063 0.000 0.937 32 S CB 1.706 64.934 63.200 0.046 0.000 1.150 32 S HN 0.472 nan 8.310 nan 0.000 0.521 33 S N 1.030 116.777 115.700 0.078 0.000 2.383 33 S HA -0.131 4.221 4.470 -0.196 0.000 0.229 33 S C 1.196 175.851 174.600 0.091 0.000 1.030 33 S CA 1.660 59.917 58.200 0.094 0.000 1.002 33 S CB -0.715 62.509 63.200 0.040 0.000 0.829 33 S HN 0.747 nan 8.310 nan 0.000 0.467 34 D N 1.306 121.745 120.400 0.064 0.000 2.123 34 D HA -0.079 4.443 4.640 -0.196 0.000 0.196 34 D C 2.022 178.360 176.300 0.063 0.000 0.992 34 D CA 1.371 55.406 54.000 0.058 0.000 0.833 34 D CB -0.816 40.009 40.800 0.041 0.000 0.954 34 D HN 0.355 nan 8.370 nan 0.000 0.455 35 T N 0.880 115.471 114.554 0.061 0.000 2.803 35 T HA -0.101 4.131 4.350 -0.196 0.000 0.269 35 T C 1.966 176.702 174.700 0.060 0.000 1.052 35 T CA 0.735 62.867 62.100 0.053 0.000 1.136 35 T CB -0.072 68.826 68.868 0.050 0.000 0.864 35 T HN 0.198 nan 8.240 nan 0.000 0.467 36 L N 0.136 121.414 121.223 0.092 0.000 2.616 36 L HA 0.278 4.500 4.340 -0.196 0.000 0.229 36 L C 2.416 179.373 176.870 0.143 0.000 1.110 36 L CA 0.119 55.017 54.840 0.096 0.000 0.884 36 L CB -0.181 41.962 42.059 0.140 0.000 1.115 36 L HN 0.072 nan 8.230 nan 0.000 0.481 37 E N 0.766 121.055 120.200 0.149 0.000 2.077 37 E HA -0.222 4.010 4.350 -0.196 0.000 0.193 37 E C 2.141 178.847 176.600 0.176 0.000 0.989 37 E CA 1.481 57.996 56.400 0.192 0.000 0.800 37 E CB 0.145 29.926 29.700 0.134 0.000 0.746 37 E HN 0.281 nan 8.360 nan 0.000 0.452 38 Q N -0.202 119.657 119.800 0.098 0.000 2.123 38 Q HA -0.003 4.219 4.340 -0.196 0.000 0.199 38 Q C 2.461 178.481 176.000 0.033 0.000 0.966 38 Q CA 0.776 56.615 55.803 0.060 0.000 0.845 38 Q CB -0.280 28.478 28.738 0.034 0.000 0.907 38 Q HN 0.377 nan 8.270 nan 0.000 0.439 39 L N -0.376 120.859 121.223 0.019 0.000 2.083 39 L HA -0.215 4.007 4.340 -0.196 0.000 0.209 39 L C 2.380 179.222 176.870 -0.045 0.000 1.083 39 L CA 1.353 56.168 54.840 -0.042 0.000 0.752 39 L CB -0.578 41.435 42.059 -0.077 0.000 0.899 39 L HN 0.188 nan 8.230 nan 0.000 0.433 40 Y N 0.683 120.942 120.300 -0.068 0.000 2.181 40 Y HA -0.256 4.176 4.550 -0.197 0.000 0.288 40 Y C 2.766 178.702 175.900 0.060 0.000 1.146 40 Y CA 1.658 59.762 58.100 0.008 0.000 1.164 40 Y CB -0.294 38.300 38.460 0.223 0.000 0.982 40 Y HN 0.069 nan 8.280 nan 0.000 0.515 41 S N 0.553 116.226 115.700 -0.044 0.000 2.368 41 S HA -0.195 4.157 4.470 -0.196 0.000 0.225 41 S C 1.906 176.484 174.600 -0.036 0.000 1.030 41 S CA 1.361 59.517 58.200 -0.074 0.000 0.999 41 S CB -0.827 62.385 63.200 0.019 0.000 0.844 41 S HN 0.486 nan 8.310 nan 0.000 0.459 42 L N 2.202 123.385 121.223 -0.067 0.000 1.989 42 L HA -0.075 4.147 4.340 -0.196 0.000 0.211 42 L C 2.396 179.174 176.870 -0.154 0.000 1.071 42 L CA 2.114 56.902 54.840 -0.087 0.000 0.749 42 L CB -1.232 40.772 42.059 -0.092 0.000 0.890 42 L HN 0.242 nan 8.230 nan 0.000 0.431 43 A N -1.019 121.611 122.820 -0.317 0.000 1.902 43 A HA -0.274 3.929 4.320 -0.196 0.000 0.217 43 A C 2.318 179.724 177.584 -0.298 0.000 1.181 43 A CA 1.893 53.586 52.037 -0.573 0.000 0.623 43 A CB -1.283 16.881 19.000 -1.393 0.000 0.818 43 A HN 0.599 nan 8.150 nan 0.000 0.443 44 F N 1.585 121.335 119.950 -0.334 0.000 2.095 44 F HA -0.239 4.169 4.527 -0.199 0.000 0.298 44 F C 2.029 177.857 175.800 0.046 0.000 1.104 44 F CA 2.181 60.146 58.000 -0.059 0.000 1.232 44 F CB -0.244 38.583 39.000 -0.288 0.000 0.987 44 F HN 0.217 nan 8.300 nan 0.000 0.475 45 N N 0.514 119.220 118.700 0.010 0.000 2.120 45 N HA -0.184 4.438 4.740 -0.196 0.000 0.188 45 N C 1.808 177.256 175.510 -0.103 0.000 1.024 45 N CA 1.639 54.652 53.050 -0.061 0.000 0.852 45 N CB -0.649 37.847 38.487 0.016 0.000 1.003 45 N HN 0.531 nan 8.380 nan 0.000 0.424 46 Q N -0.464 119.289 119.800 -0.077 0.000 2.084 46 Q HA -0.169 4.053 4.340 -0.196 0.000 0.202 46 Q C 1.808 177.756 176.000 -0.087 0.000 0.978 46 Q CA 1.290 57.041 55.803 -0.087 0.000 0.844 46 Q CB -0.284 28.409 28.738 -0.076 0.000 0.898 46 Q HN 0.474 nan 8.270 nan 0.000 0.426 47 Y N 1.581 121.830 120.300 -0.085 0.000 2.128 47 Y HA -0.273 4.160 4.550 -0.195 0.000 0.284 47 Y C 2.241 178.078 175.900 -0.105 0.000 1.154 47 Y CA 1.562 59.669 58.100 0.012 0.000 1.149 47 Y CB 0.057 38.624 38.460 0.179 0.000 0.976 47 Y HN 0.072 nan 8.280 nan 0.000 0.505 48 Q N -0.405 119.289 119.800 -0.176 0.000 2.170 48 Q HA -0.133 4.089 4.340 -0.196 0.000 0.203 48 Q C 2.258 178.107 176.000 -0.252 0.000 0.976 48 Q CA 1.577 57.234 55.803 -0.242 0.000 0.858 48 Q CB -0.522 28.056 28.738 -0.267 0.000 0.907 48 Q HN 0.417 nan 8.270 nan 0.000 0.433 49 S N -0.197 115.352 115.700 -0.251 0.000 2.603 49 S HA 0.244 4.596 4.470 -0.196 0.000 0.220 49 S C 0.858 175.250 174.600 -0.348 0.000 0.967 49 S CA 0.451 58.510 58.200 -0.235 0.000 0.920 49 S CB -0.026 63.066 63.200 -0.180 0.000 0.773 49 S HN 0.629 nan 8.310 nan 0.000 0.529 53 E N 1.209 121.510 120.200 0.168 0.000 2.072 53 E HA -0.146 4.087 4.350 -0.196 0.000 0.191 53 E C 0.804 177.466 176.600 0.103 0.000 0.985 53 E CA 1.537 57.997 56.400 0.101 0.000 0.801 53 E CB 0.016 29.735 29.700 0.031 0.000 0.750 53 E HN 0.365 nan 8.360 nan 0.000 0.452 54 D N 0.636 121.069 120.400 0.056 0.000 2.117 54 D HA -0.116 4.406 4.640 -0.196 0.000 0.198 54 D C 1.914 178.239 176.300 0.040 0.000 0.982 54 D CA 1.231 55.247 54.000 0.026 0.000 0.828 54 D CB -0.213 40.573 40.800 -0.023 0.000 0.967 54 D HN 0.141 nan 8.370 nan 0.000 0.464 55 A N 0.929 123.802 122.820 0.088 0.000 1.933 55 A HA -0.155 4.047 4.320 -0.196 0.000 0.218 55 A C 1.451 179.143 177.584 0.179 0.000 1.175 55 A CA 0.885 52.972 52.037 0.084 0.000 0.628 55 A CB -0.681 18.491 19.000 0.287 0.000 0.814 55 A HN 0.305 nan 8.150 nan 0.000 0.444 59 F N 1.749 121.614 119.950 -0.141 0.000 2.126 59 F HA -0.170 4.234 4.527 -0.205 0.000 0.299 59 F C 2.592 178.219 175.800 -0.288 0.000 1.096 59 F CA 2.490 60.368 58.000 -0.203 0.000 1.255 59 F CB -0.504 38.408 39.000 -0.146 0.000 0.997 59 F HN 0.262 nan 8.300 nan 0.000 0.479 60 Q N 0.117 119.850 119.800 -0.111 0.000 2.096 60 Q HA -0.218 4.005 4.340 -0.196 0.000 0.204 60 Q C 2.339 178.262 176.000 -0.129 0.000 0.982 60 Q CA 1.798 57.500 55.803 -0.169 0.000 0.850 60 Q CB -0.296 28.351 28.738 -0.151 0.000 0.901 60 Q HN 0.365 nan 8.270 nan 0.000 0.422 61 A N 0.549 123.301 122.820 -0.115 0.000 1.933 61 A HA -0.154 4.048 4.320 -0.196 0.000 0.218 61 A C 2.033 179.523 177.584 -0.157 0.000 1.175 61 A CA 1.185 53.156 52.037 -0.110 0.000 0.628 61 A CB -0.642 18.297 19.000 -0.101 0.000 0.814 61 A HN 0.459 nan 8.150 nan 0.000 0.444 62 L N -0.992 120.073 121.223 -0.264 0.000 2.056 62 L HA -0.233 3.989 4.340 -0.196 0.000 0.207 62 L C 2.682 179.394 176.870 -0.265 0.000 1.078 62 L CA 1.208 55.751 54.840 -0.496 0.000 0.749 62 L CB -0.638 40.799 42.059 -1.037 0.000 0.901 62 L HN 0.478 nan 8.230 nan 0.000 0.433 63 C N -1.045 118.130 119.300 -0.208 0.000 2.425 63 C HA -0.115 4.227 4.460 -0.196 0.000 0.277 63 C C 2.803 177.805 174.990 0.019 0.000 1.280 63 C CA 0.420 59.309 59.018 -0.215 0.000 1.744 63 C CB -0.505 26.875 27.740 -0.600 0.000 1.989 63 C HN 0.347 nan 8.230 nan 0.000 0.491 64 V N 0.761 120.662 119.914 -0.022 0.000 2.358 64 V HA -0.178 3.824 4.120 -0.196 0.000 0.246 64 V C 2.252 178.389 176.094 0.072 0.000 1.047 64 V CA 1.735 64.046 62.300 0.019 0.000 1.035 64 V CB -0.533 31.277 31.823 -0.022 0.000 0.658 64 V HN 0.539 nan 8.190 nan 0.000 0.452 65 L N -0.525 120.728 121.223 0.051 0.000 2.109 65 L HA 0.016 4.238 4.340 -0.196 0.000 0.207 65 L C 0.823 177.786 176.870 0.156 0.000 1.086 65 L CA 1.203 56.090 54.840 0.078 0.000 0.760 65 L CB 0.003 42.077 42.059 0.026 0.000 0.910 65 L HN 0.314 nan 8.230 nan 0.000 0.437 66 D N -1.349 119.197 120.400 0.242 0.000 2.358 66 D HA 0.106 4.628 4.640 -0.196 0.000 0.253 66 D C 0.163 176.650 176.300 0.312 0.000 1.288 66 D CA -0.457 53.707 54.000 0.273 0.000 0.950 66 D CB 0.692 41.704 40.800 0.353 0.000 1.197 66 D HN 0.267 nan 8.370 nan 0.000 0.550 67 H N 1.345 120.467 119.070 0.086 0.000 2.536 67 H HA 0.148 4.684 4.556 -0.034 0.000 0.276 67 H C -0.136 175.221 175.328 0.047 0.000 1.019 67 H CA 0.368 56.518 56.048 0.170 0.000 1.159 67 H CB -0.097 29.660 29.762 -0.007 0.000 1.373 67 H HN 0.205 nan 8.280 nan 0.000 0.584 68 Y N -0.450 119.916 120.300 0.109 0.000 2.467 68 Y HA 0.184 4.654 4.550 -0.135 0.000 0.250 68 Y C 0.445 176.374 175.900 0.048 0.000 1.155 68 Y CA -0.880 57.232 58.100 0.020 0.000 1.249 68 Y CB 0.506 38.894 38.460 -0.119 0.000 1.146 68 Y HN 0.303 nan 8.280 nan 0.000 0.524 69 D N 0.470 120.991 120.400 0.202 0.000 2.380 69 D HA 0.056 4.578 4.640 -0.196 0.000 0.230 69 D C 1.198 177.527 176.300 0.050 0.000 1.154 69 D CA 0.253 54.191 54.000 -0.103 0.000 0.859 69 D CB 1.234 41.619 40.800 -0.691 0.000 1.045 69 D HN 0.248 nan 8.370 nan 0.000 0.495 70 S N 4.131 119.897 115.700 0.109 0.000 2.419 70 S HA -0.210 4.142 4.470 -0.196 0.000 0.235 70 S C 1.712 176.529 174.600 0.363 0.000 1.019 70 S CA 0.626 59.014 58.200 0.313 0.000 0.982 70 S CB -0.063 63.323 63.200 0.309 0.000 0.789 70 S HN 0.507 nan 8.310 nan 0.000 0.490 71 R N 0.073 120.593 120.500 0.033 0.000 2.105 71 R HA -0.039 4.183 4.340 -0.196 0.000 0.239 71 R C 1.864 178.309 176.300 0.241 0.000 1.135 71 R CA 1.757 57.874 56.100 0.030 0.000 0.967 71 R CB -0.556 29.556 30.300 -0.314 0.000 0.861 71 R HN 0.468 nan 8.270 nan 0.000 0.442 72 F N -0.446 119.584 119.950 0.134 0.000 2.206 72 F HA -0.037 4.363 4.527 -0.212 0.000 0.298 72 F C 1.899 177.556 175.800 -0.238 0.000 1.090 72 F CA 0.528 58.534 58.000 0.009 0.000 1.323 72 F CB -0.882 38.065 39.000 -0.088 0.000 1.028 72 F HN -0.104 nan 8.300 nan 0.000 0.492 73 F N -0.683 119.435 119.950 0.281 0.000 2.367 73 F HA -0.064 4.320 4.527 -0.238 0.000 0.298 73 F C 2.247 178.189 175.800 0.237 0.000 1.094 73 F CA 0.355 58.476 58.000 0.202 0.000 1.409 73 F CB -0.780 38.349 39.000 0.215 0.000 1.064 73 F HN -0.086 nan 8.300 nan 0.000 0.528 74 L N 0.528 122.069 121.223 0.530 0.000 2.017 74 L HA -0.017 4.205 4.340 -0.196 0.000 0.208 74 L C 2.418 179.254 176.870 -0.058 0.000 1.073 74 L CA 2.180 57.260 54.840 0.399 0.000 0.745 74 L CB -1.389 40.786 42.059 0.193 0.000 0.894 74 L HN 0.115 nan 8.230 nan 0.000 0.432 75 G N -0.746 107.782 108.800 -0.453 0.000 2.408 75 G HA2 -0.253 3.590 3.960 -0.196 0.000 0.217 75 G HA3 -0.253 3.590 3.960 -0.196 0.000 0.217 75 G C 1.578 175.864 174.900 -1.023 0.000 1.150 75 G CA 0.864 45.174 45.100 -1.316 0.000 0.776 75 G HN 0.400 nan 8.290 nan 0.000 0.542 76 L N 1.445 122.272 121.223 -0.660 0.000 2.056 76 L HA 0.189 4.411 4.340 -0.196 0.000 0.207 76 L C 2.799 179.522 176.870 -0.243 0.000 1.078 76 L CA 2.239 56.883 54.840 -0.327 0.000 0.749 76 L CB -0.886 41.012 42.059 -0.268 0.000 0.901 76 L HN 0.159 nan 8.230 nan 0.000 0.433 77 G N -1.023 107.586 108.800 -0.320 0.000 2.421 77 G HA2 -0.277 3.565 3.960 -0.196 0.000 0.216 77 G HA3 -0.277 3.565 3.960 -0.196 0.000 0.216 77 G C 1.612 176.247 174.900 -0.443 0.000 1.171 77 G CA 0.829 45.507 45.100 -0.704 0.000 0.775 77 G HN 0.619 nan 8.290 nan 0.000 0.543 78 A N -0.067 122.640 122.820 -0.189 0.000 1.902 78 A HA -0.094 4.109 4.320 -0.196 0.000 0.217 78 A C 2.594 180.211 177.584 0.055 0.000 1.181 78 A CA 1.863 53.865 52.037 -0.058 0.000 0.623 78 A CB -0.997 17.806 19.000 -0.329 0.000 0.818 78 A HN 0.435 nan 8.150 nan 0.000 0.443 79 C N -1.171 118.179 119.300 0.083 0.000 2.446 79 C HA -0.049 4.293 4.460 -0.196 0.000 0.277 79 C C 2.870 177.920 174.990 0.100 0.000 1.275 79 C CA 1.068 60.233 59.018 0.246 0.000 1.727 79 C CB -1.326 26.657 27.740 0.405 0.000 2.010 79 C HN 0.617 nan 8.230 nan 0.000 0.486 80 R N 0.447 120.990 120.500 0.072 0.000 2.075 80 R HA -0.176 4.046 4.340 -0.196 0.000 0.232 80 R C 2.345 178.575 176.300 -0.116 0.000 1.126 80 R CA 1.479 57.574 56.100 -0.008 0.000 0.963 80 R CB -0.446 29.845 30.300 -0.016 0.000 0.858 80 R HN 0.643 nan 8.270 nan 0.000 0.435 81 Q N 0.556 120.319 119.800 -0.063 0.000 2.061 81 Q HA -0.167 4.056 4.340 -0.196 0.000 0.204 81 Q C 1.997 177.940 176.000 -0.095 0.000 0.984 81 Q CA 1.839 57.650 55.803 0.012 0.000 0.846 81 Q CB -0.133 28.723 28.738 0.197 0.000 0.902 81 Q HN 0.388 nan 8.270 nan 0.000 0.421 82 A N 0.308 123.018 122.820 -0.184 0.000 2.070 82 A HA -0.111 4.091 4.320 -0.196 0.000 0.220 82 A C 1.767 179.132 177.584 -0.365 0.000 1.159 82 A CA 1.315 53.094 52.037 -0.429 0.000 0.656 82 A CB -0.330 18.010 19.000 -1.099 0.000 0.800 82 A HN 0.498 nan 8.150 nan 0.000 0.453 83 M N -1.239 118.203 119.600 -0.262 0.000 2.431 83 M HA 0.202 4.564 4.480 -0.196 0.000 0.237 83 M C 1.218 177.360 176.300 -0.263 0.000 1.130 83 M CA 0.610 55.799 55.300 -0.184 0.000 1.002 83 M CB 0.304 32.833 32.600 -0.118 0.000 1.524 83 M HN 0.572 nan 8.290 nan 0.000 0.482 84 G N 1.267 109.805 108.800 -0.437 0.000 2.153 84 G HA2 -0.269 3.574 3.960 -0.196 0.000 0.252 84 G HA3 -0.269 3.574 3.960 -0.196 0.000 0.252 84 G C -0.048 174.288 174.900 -0.941 0.000 0.994 84 G CA 0.001 44.602 45.100 -0.831 0.000 0.698 84 G HN 0.570 nan 8.290 nan 0.000 0.521 85 Q N -0.141 119.288 119.800 -0.618 0.000 2.681 85 Q HA 0.474 4.696 4.340 -0.196 0.000 0.222 85 Q C 0.816 176.630 176.000 -0.310 0.000 1.258 85 Q CA -0.687 54.891 55.803 -0.376 0.000 1.014 85 Q CB 0.105 28.718 28.738 -0.208 0.000 1.384 85 Q HN 0.564 nan 8.270 nan 0.000 0.570 86 Y N 0.393 120.668 120.300 -0.042 0.000 2.263 86 Y HA -0.169 4.263 4.550 -0.196 0.000 0.292 86 Y C 1.742 177.598 175.900 -0.073 0.000 1.130 86 Y CA 0.744 58.823 58.100 -0.034 0.000 1.179 86 Y CB 0.197 38.646 38.460 -0.018 0.000 0.998 86 Y HN 0.493 nan 8.280 nan 0.000 0.532 87 D N 0.034 120.440 120.400 0.009 0.000 2.097 87 D HA -0.134 4.388 4.640 -0.196 0.000 0.197 87 D C 2.222 178.267 176.300 -0.425 0.000 0.984 87 D CA 1.110 55.011 54.000 -0.165 0.000 0.826 87 D CB -0.183 40.534 40.800 -0.139 0.000 0.973 87 D HN 0.290 nan 8.370 nan 0.000 0.460 88 L N 0.872 121.933 121.223 -0.270 0.000 2.083 88 L HA -0.150 4.073 4.340 -0.196 0.000 0.209 88 L C 2.626 179.414 176.870 -0.136 0.000 1.083 88 L CA 0.882 55.602 54.840 -0.199 0.000 0.752 88 L CB -0.306 41.729 42.059 -0.040 0.000 0.899 88 L HN -0.036 nan 8.230 nan 0.000 0.433 89 A N 0.330 123.078 122.820 -0.120 0.000 1.902 89 A HA -0.186 4.016 4.320 -0.196 0.000 0.217 89 A C 2.174 179.675 177.584 -0.140 0.000 1.181 89 A CA 1.507 53.429 52.037 -0.191 0.000 0.623 89 A CB -0.626 18.337 19.000 -0.062 0.000 0.818 89 A HN 0.356 nan 8.150 nan 0.000 0.443 90 I N -1.035 119.550 120.570 0.025 0.000 2.286 90 I HA -0.284 3.768 4.170 -0.196 0.000 0.248 90 I C 2.334 178.551 176.117 0.168 0.000 1.115 90 I CA 1.521 62.915 61.300 0.156 0.000 1.392 90 I CB -0.596 37.465 38.000 0.101 0.000 1.065 90 I HN 0.479 nan 8.210 nan 0.000 0.418 91 H N -0.869 118.250 119.070 0.083 0.000 2.319 91 H HA -0.196 4.244 4.556 -0.194 0.000 0.299 91 H C 2.583 177.965 175.328 0.090 0.000 1.092 91 H CA 1.508 57.599 56.048 0.071 0.000 1.302 91 H CB -0.032 29.756 29.762 0.043 0.000 1.373 91 H HN 0.226 nan 8.280 nan 0.000 0.497 92 S N -0.376 115.433 115.700 0.182 0.000 2.371 92 S HA -0.143 4.209 4.470 -0.196 0.000 0.224 92 S C 1.781 176.511 174.600 0.216 0.000 1.029 92 S CA 0.850 59.169 58.200 0.198 0.000 0.978 92 S CB -0.212 63.022 63.200 0.056 0.000 0.833 92 S HN 0.327 nan 8.310 nan 0.000 0.466 93 Y N 2.344 122.774 120.300 0.217 0.000 2.263 93 Y HA -0.023 4.412 4.550 -0.193 0.000 0.292 93 Y C 3.078 178.970 175.900 -0.014 0.000 1.130 93 Y CA 0.903 59.138 58.100 0.226 0.000 1.179 93 Y CB -1.067 37.575 38.460 0.305 0.000 0.998 93 Y HN 0.460 nan 8.280 nan 0.000 0.532 94 S N -0.990 114.832 115.700 0.204 0.000 2.368 94 S HA -0.271 4.081 4.470 -0.196 0.000 0.224 94 S C 1.991 176.556 174.600 -0.059 0.000 1.029 94 S CA 1.165 59.410 58.200 0.074 0.000 0.988 94 S CB -1.284 61.988 63.200 0.121 0.000 0.838 94 S HN 0.501 nan 8.310 nan 0.000 0.462 95 Y N 3.010 123.210 120.300 -0.167 0.000 2.181 95 Y HA 0.083 4.533 4.550 -0.166 0.000 0.288 95 Y C 2.524 178.111 175.900 -0.522 0.000 1.146 95 Y CA 1.041 58.944 58.100 -0.327 0.000 1.164 95 Y CB -1.024 37.202 38.460 -0.390 0.000 0.982 95 Y HN 0.301 nan 8.280 nan 0.000 0.515 96 G N -0.072 108.375 108.800 -0.588 0.000 2.476 96 G HA2 -0.339 3.503 3.960 -0.196 0.000 0.218 96 G HA3 -0.339 3.503 3.960 -0.196 0.000 0.218 96 G C 1.830 175.985 174.900 -1.241 0.000 1.164 96 G CA 1.109 45.504 45.100 -1.176 0.000 0.768 96 G HN 0.591 nan 8.290 nan 0.000 0.560 97 A N -0.003 122.279 122.820 -0.896 0.000 1.972 97 A HA 0.095 4.297 4.320 -0.196 0.000 0.219 97 A C 2.579 180.006 177.584 -0.262 0.000 1.169 97 A CA 1.777 53.615 52.037 -0.332 0.000 0.635 97 A CB -0.467 18.477 19.000 -0.094 0.000 0.810 97 A HN 0.293 nan 8.150 nan 0.000 0.446 98 V N -0.122 119.575 119.914 -0.363 0.000 2.407 98 V HA -0.267 3.735 4.120 -0.196 0.000 0.248 98 V C 2.578 178.476 176.094 -0.326 0.000 1.055 98 V CA 1.888 63.991 62.300 -0.329 0.000 1.049 98 V CB -0.668 30.901 31.823 -0.423 0.000 0.662 98 V HN 0.517 nan 8.190 nan 0.000 0.455 99 M N -0.573 118.768 119.600 -0.432 0.000 2.288 99 M HA 0.099 4.461 4.480 -0.196 0.000 0.266 99 M C 0.558 176.785 176.300 -0.121 0.000 1.072 99 M CA 1.085 56.217 55.300 -0.279 0.000 1.132 99 M CB -0.543 31.884 32.600 -0.288 0.000 1.386 99 M HN 0.345 nan 8.290 nan 0.000 0.432 100 D N 0.604 120.958 120.400 -0.077 0.000 2.381 100 D HA 0.280 4.802 4.640 -0.196 0.000 0.245 100 D C -1.064 175.287 176.300 0.085 0.000 1.297 100 D CA -0.296 53.735 54.000 0.051 0.000 0.931 100 D CB 0.764 41.669 40.800 0.174 0.000 1.334 100 D HN -0.083 nan 8.370 nan 0.000 0.535 104 P HA -0.049 nan 4.420 nan 0.000 0.229 104 P C 0.784 177.944 177.300 -0.233 0.000 1.160 104 P CA 0.392 63.328 63.100 -0.274 0.000 0.777 104 P CB 0.337 31.703 31.700 -0.557 0.000 0.814 105 R N -1.347 118.985 120.500 -0.279 0.000 2.152 105 R HA -0.067 4.156 4.340 -0.196 0.000 0.232 105 R C 2.112 178.267 176.300 -0.242 0.000 1.117 105 R CA 1.058 56.996 56.100 -0.269 0.000 0.981 105 R CB -0.629 29.555 30.300 -0.193 0.000 0.870 105 R HN 0.181 nan 8.270 nan 0.000 0.451 106 F N 0.999 120.932 119.950 -0.027 0.000 2.060 106 F HA -0.079 4.333 4.527 -0.191 0.000 0.295 106 F C -0.538 175.193 175.800 -0.114 0.000 1.120 106 F CA 0.743 58.719 58.000 -0.040 0.000 1.205 106 F CB -1.683 37.358 39.000 0.067 0.000 0.986 106 F HN 0.003 nan 8.300 nan 0.000 0.470 107 P HA -0.215 nan 4.420 nan 0.000 0.218 107 P C 1.860 179.129 177.300 -0.052 0.000 1.149 107 P CA 1.439 64.559 63.100 0.033 0.000 0.817 107 P CB -0.377 31.345 31.700 0.036 0.000 0.785 108 F N 1.231 121.036 119.950 -0.241 0.000 2.075 108 F HA -0.195 4.213 4.527 -0.198 0.000 0.297 108 F C 2.554 178.137 175.800 -0.362 0.000 1.113 108 F CA 1.739 59.539 58.000 -0.333 0.000 1.218 108 F CB -0.934 37.792 39.000 -0.456 0.000 0.984 108 F HN -0.085 nan 8.300 nan 0.000 0.472 109 H N -0.001 118.839 119.070 -0.384 0.000 2.389 109 H HA 0.002 4.440 4.556 -0.197 0.000 0.299 109 H C 2.376 177.417 175.328 -0.479 0.000 1.081 109 H CA 1.228 56.917 56.048 -0.598 0.000 1.345 109 H CB -1.025 28.235 29.762 -0.837 0.000 1.393 109 H HN 0.413 nan 8.280 nan 0.000 0.520 110 A N 1.376 124.027 122.820 -0.282 0.000 1.902 110 A HA -0.114 4.089 4.320 -0.196 0.000 0.217 110 A C 2.739 180.283 177.584 -0.067 0.000 1.181 110 A CA 1.794 53.838 52.037 0.013 0.000 0.623 110 A CB -0.861 18.199 19.000 0.099 0.000 0.818 110 A HN 0.432 nan 8.150 nan 0.000 0.443 111 A N -0.196 122.519 122.820 -0.176 0.000 1.908 111 A HA -0.231 3.971 4.320 -0.196 0.000 0.218 111 A C 1.929 179.365 177.584 -0.246 0.000 1.181 111 A CA 1.807 53.721 52.037 -0.206 0.000 0.627 111 A CB -0.583 18.263 19.000 -0.256 0.000 0.818 111 A HN 0.663 nan 8.150 nan 0.000 0.445 112 E N -0.860 119.135 120.200 -0.341 0.000 2.077 112 E HA -0.194 4.038 4.350 -0.196 0.000 0.193 112 E C 2.123 178.603 176.600 -0.200 0.000 0.989 112 E CA 1.426 57.652 56.400 -0.290 0.000 0.800 112 E CB -0.357 29.165 29.700 -0.297 0.000 0.746 112 E HN 0.724 nan 8.360 nan 0.000 0.452 113 C N 0.689 119.933 119.300 -0.094 0.000 2.440 113 C HA -0.061 4.281 4.460 -0.196 0.000 0.278 113 C C 2.615 177.513 174.990 -0.154 0.000 1.295 113 C CA 0.222 59.187 59.018 -0.089 0.000 1.738 113 C CB -0.910 26.949 27.740 0.198 0.000 1.987 113 C HN 0.385 nan 8.230 nan 0.000 0.492 114 L N 0.396 121.565 121.223 -0.090 0.000 2.079 114 L HA -0.170 4.052 4.340 -0.196 0.000 0.210 114 L C 2.523 179.322 176.870 -0.118 0.000 1.081 114 L CA 1.330 56.123 54.840 -0.079 0.000 0.752 114 L CB -0.516 41.510 42.059 -0.054 0.000 0.896 114 L HN 0.397 nan 8.230 nan 0.000 0.433 115 L N -1.138 119.991 121.223 -0.157 0.000 2.131 115 L HA -0.150 4.072 4.340 -0.196 0.000 0.210 115 L C 1.668 178.426 176.870 -0.187 0.000 1.092 115 L CA 0.566 55.312 54.840 -0.156 0.000 0.759 115 L CB -0.348 41.613 42.059 -0.162 0.000 0.903 115 L HN 0.341 nan 8.230 nan 0.000 0.435 119 E N 1.426 121.601 120.200 -0.042 0.000 2.206 119 E HA 0.330 4.562 4.350 -0.196 0.000 0.244 119 E C 0.950 177.528 176.600 -0.037 0.000 1.055 119 E CA -0.572 55.810 56.400 -0.029 0.000 0.970 119 E CB 1.103 30.793 29.700 -0.017 0.000 1.256 119 E HN 0.105 nan 8.360 nan 0.000 0.456 120 L N 1.393 122.596 121.223 -0.034 0.000 2.027 120 L HA -0.172 4.051 4.340 -0.196 0.000 0.206 120 L C 2.341 179.192 176.870 -0.032 0.000 1.074 120 L CA 1.951 56.767 54.840 -0.040 0.000 0.745 120 L CB -0.600 41.441 42.059 -0.031 0.000 0.898 120 L HN 0.481 nan 8.230 nan 0.000 0.433 121 A N -0.730 122.083 122.820 -0.011 0.000 1.902 121 A HA -0.209 3.993 4.320 -0.196 0.000 0.217 121 A C 2.221 179.811 177.584 0.009 0.000 1.181 121 A CA 1.697 53.740 52.037 0.009 0.000 0.623 121 A CB -0.492 18.520 19.000 0.019 0.000 0.818 121 A HN 0.413 nan 8.150 nan 0.000 0.443 122 E N 0.114 120.314 120.200 0.000 0.000 2.051 122 E HA -0.024 4.208 4.350 -0.196 0.000 0.192 122 E C 2.260 178.849 176.600 -0.019 0.000 0.991 122 E CA 1.342 57.743 56.400 0.002 0.000 0.799 122 E CB -0.469 29.233 29.700 0.004 0.000 0.748 122 E HN 0.572 nan 8.360 nan 0.000 0.449 123 A N 0.926 123.717 122.820 -0.048 0.000 1.908 123 A HA -0.293 3.910 4.320 -0.196 0.000 0.218 123 A C 2.168 179.683 177.584 -0.115 0.000 1.181 123 A CA 1.853 53.837 52.037 -0.089 0.000 0.627 123 A CB -0.545 18.389 19.000 -0.110 0.000 0.818 123 A HN 0.296 nan 8.150 nan 0.000 0.445 124 E N -0.117 120.018 120.200 -0.108 0.000 2.077 124 E HA -0.143 4.089 4.350 -0.196 0.000 0.193 124 E C 2.173 178.694 176.600 -0.132 0.000 0.989 124 E CA 1.303 57.588 56.400 -0.191 0.000 0.800 124 E CB -0.077 29.560 29.700 -0.105 0.000 0.746 124 E HN 0.581 nan 8.360 nan 0.000 0.452 125 S N -0.042 115.683 115.700 0.042 0.000 2.370 125 S HA -0.149 4.203 4.470 -0.196 0.000 0.226 125 S C 1.894 176.541 174.600 0.078 0.000 1.033 125 S CA 1.009 59.292 58.200 0.139 0.000 1.011 125 S CB -0.535 62.726 63.200 0.102 0.000 0.852 125 S HN 0.525 nan 8.310 nan 0.000 0.457 126 G N 1.727 110.530 108.800 0.004 0.000 2.421 126 G HA2 -0.135 3.707 3.960 -0.196 0.000 0.216 126 G HA3 -0.135 3.707 3.960 -0.196 0.000 0.216 126 G C 1.339 176.221 174.900 -0.030 0.000 1.171 126 G CA 0.660 45.754 45.100 -0.010 0.000 0.775 126 G HN 0.444 nan 8.290 nan 0.000 0.543 127 L N -0.656 120.502 121.223 -0.108 0.000 2.046 127 L HA -0.005 4.217 4.340 -0.196 0.000 0.208 127 L C 2.687 179.486 176.870 -0.119 0.000 1.077 127 L CA 0.694 55.451 54.840 -0.138 0.000 0.747 127 L CB -0.467 41.442 42.059 -0.249 0.000 0.896 127 L HN 0.074 nan 8.230 nan 0.000 0.432 128 F N -0.390 119.558 119.950 -0.004 0.000 2.161 128 F HA -0.240 4.169 4.527 -0.197 0.000 0.300 128 F C 2.248 178.038 175.800 -0.016 0.000 1.089 128 F CA 1.172 59.166 58.000 -0.009 0.000 1.282 128 F CB -0.743 38.252 39.000 -0.009 0.000 1.010 128 F HN 0.001 nan 8.300 nan 0.000 0.485 129 L N 0.302 121.621 121.223 0.160 0.000 2.027 129 L HA -0.042 4.180 4.340 -0.196 0.000 0.206 129 L C 2.420 179.305 176.870 0.026 0.000 1.074 129 L CA 1.904 56.791 54.840 0.077 0.000 0.745 129 L CB -1.287 40.805 42.059 0.056 0.000 0.898 129 L HN 0.042 nan 8.230 nan 0.000 0.433 130 A N -0.970 121.853 122.820 0.006 0.000 1.908 130 A HA -0.328 3.875 4.320 -0.196 0.000 0.218 130 A C 2.330 179.869 177.584 -0.075 0.000 1.181 130 A CA 2.039 54.043 52.037 -0.056 0.000 0.627 130 A CB -0.800 18.185 19.000 -0.026 0.000 0.818 130 A HN 0.664 nan 8.150 nan 0.000 0.445 131 Q N -0.624 119.170 119.800 -0.010 0.000 2.061 131 Q HA -0.263 3.959 4.340 -0.196 0.000 0.204 131 Q C 2.101 178.105 176.000 0.006 0.000 0.984 131 Q CA 2.041 57.849 55.803 0.008 0.000 0.846 131 Q CB -0.189 28.602 28.738 0.088 0.000 0.902 131 Q HN 0.805 nan 8.270 nan 0.000 0.421 132 E N -0.043 120.174 120.200 0.027 0.000 2.058 132 E HA -0.207 4.025 4.350 -0.196 0.000 0.194 132 E C 2.038 178.626 176.600 -0.020 0.000 0.997 132 E CA 1.276 57.683 56.400 0.012 0.000 0.801 132 E CB -0.140 29.573 29.700 0.021 0.000 0.746 132 E HN 0.426 nan 8.360 nan 0.000 0.450 133 L N 0.933 122.127 121.223 -0.049 0.000 2.131 133 L HA -0.157 4.065 4.340 -0.196 0.000 0.210 133 L C 2.450 179.249 176.870 -0.119 0.000 1.092 133 L CA 0.986 55.774 54.840 -0.087 0.000 0.759 133 L CB -0.412 41.571 42.059 -0.128 0.000 0.903 133 L HN 0.416 nan 8.230 nan 0.000 0.435 134 I N -3.430 117.055 120.570 -0.141 0.000 3.956 134 I HA 0.293 4.346 4.170 -0.196 0.000 0.333 134 I C 1.146 177.267 176.117 0.007 0.000 1.302 134 I CA -0.494 60.733 61.300 -0.121 0.000 1.122 134 I CB -0.244 37.609 38.000 -0.245 0.000 1.013 134 I HN -0.043 nan 8.210 nan 0.000 0.405 135 A N 2.530 125.350 122.820 0.000 0.000 2.583 135 A HA 0.063 4.265 4.320 -0.196 0.000 0.249 135 A C 0.358 177.963 177.584 0.035 0.000 1.035 135 A CA 0.932 52.980 52.037 0.018 0.000 0.777 135 A CB -1.131 17.876 19.000 0.012 0.000 0.942 135 A HN 0.875 nan 8.150 nan 0.000 0.516 139 E N -0.576 119.531 120.200 -0.154 0.000 2.171 139 E HA -0.101 4.131 4.350 -0.196 0.000 0.197 139 E C -0.109 176.212 176.600 -0.466 0.000 0.997 139 E CA 0.928 57.102 56.400 -0.376 0.000 0.810 139 E CB -0.029 29.302 29.700 -0.616 0.000 0.738 139 E HN 0.253 nan 8.360 nan 0.000 0.467 143 L N 1.311 122.501 121.223 -0.054 0.000 2.046 143 L HA 0.099 4.321 4.340 -0.196 0.000 0.208 143 L C 2.211 178.968 176.870 -0.188 0.000 1.077 143 L CA 2.576 57.294 54.840 -0.204 0.000 0.747 143 L CB -0.879 41.051 42.059 -0.215 0.000 0.896 143 L HN 0.300 nan 8.230 nan 0.000 0.432 144 S N -1.628 114.026 115.700 -0.076 0.000 2.370 144 S HA -0.217 4.135 4.470 -0.196 0.000 0.226 144 S C 1.902 176.478 174.600 -0.040 0.000 1.033 144 S CA 1.927 60.095 58.200 -0.053 0.000 1.011 144 S CB -0.418 62.779 63.200 -0.005 0.000 0.852 144 S HN 0.680 nan 8.310 nan 0.000 0.457 145 T N 1.912 116.448 114.554 -0.030 0.000 2.746 145 T HA -0.043 4.189 4.350 -0.196 0.000 0.267 145 T C 1.931 176.625 174.700 -0.011 0.000 1.039 145 T CA 1.311 63.403 62.100 -0.014 0.000 1.142 145 T CB -0.227 68.636 68.868 -0.007 0.000 0.866 145 T HN 0.438 nan 8.240 nan 0.000 0.444 146 R N 0.366 120.850 120.500 -0.027 0.000 2.081 146 R HA -0.015 4.207 4.340 -0.196 0.000 0.235 146 R C 2.556 178.892 176.300 0.059 0.000 1.131 146 R CA 0.910 57.022 56.100 0.019 0.000 0.960 146 R CB -0.792 29.517 30.300 0.015 0.000 0.856 146 R HN 0.204 nan 8.270 nan 0.000 0.436 147 V N 0.606 120.527 119.914 0.012 0.000 2.287 147 V HA -0.278 3.725 4.120 -0.196 0.000 0.248 147 V C 2.146 178.242 176.094 0.002 0.000 1.053 147 V CA 2.124 64.450 62.300 0.044 0.000 1.027 147 V CB -0.410 31.403 31.823 -0.016 0.000 0.646 147 V HN 0.318 nan 8.190 nan 0.000 0.447 148 S N -0.578 115.119 115.700 -0.005 0.000 2.382 148 S HA -0.213 4.139 4.470 -0.196 0.000 0.228 148 S C 2.218 176.816 174.600 -0.004 0.000 1.027 148 S CA 1.701 59.900 58.200 -0.003 0.000 0.991 148 S CB -0.368 62.836 63.200 0.007 0.000 0.823 148 S HN 0.606 nan 8.310 nan 0.000 0.469 149 S N 1.278 116.981 115.700 0.005 0.000 2.356 149 S HA -0.051 4.301 4.470 -0.196 0.000 0.223 149 S C 1.920 176.519 174.600 -0.002 0.000 1.032 149 S CA 1.250 59.455 58.200 0.007 0.000 1.005 149 S CB -0.336 62.875 63.200 0.018 0.000 0.867 149 S HN 0.448 nan 8.310 nan 0.000 0.449 150 M N 0.602 120.203 119.600 0.002 0.000 2.159 150 M HA -0.026 4.336 4.480 -0.196 0.000 0.263 150 M C 2.115 178.373 176.300 -0.069 0.000 1.063 150 M CA 1.245 56.529 55.300 -0.026 0.000 1.110 150 M CB -0.458 32.133 32.600 -0.015 0.000 1.374 150 M HN 0.300 nan 8.290 nan 0.000 0.411 151 L N -0.125 121.042 121.223 -0.094 0.000 2.046 151 L HA -0.214 4.008 4.340 -0.196 0.000 0.208 151 L C 2.557 179.383 176.870 -0.073 0.000 1.077 151 L CA 1.434 56.185 54.840 -0.148 0.000 0.747 151 L CB -0.561 41.380 42.059 -0.198 0.000 0.896 151 L HN 0.382 nan 8.230 nan 0.000 0.432 152 E N 0.296 120.475 120.200 -0.035 0.000 2.051 152 E HA -0.247 3.985 4.350 -0.196 0.000 0.192 152 E C 2.205 178.796 176.600 -0.015 0.000 0.991 152 E CA 1.228 57.621 56.400 -0.011 0.000 0.799 152 E CB -0.024 29.676 29.700 -0.001 0.000 0.748 152 E HN 0.433 nan 8.360 nan 0.000 0.449 153 A N 1.288 124.095 122.820 -0.022 0.000 1.883 153 A HA -0.098 4.105 4.320 -0.196 0.000 0.217 153 A C 1.481 179.048 177.584 -0.029 0.000 1.186 153 A CA 0.977 53.000 52.037 -0.022 0.000 0.624 153 A CB -0.703 18.283 19.000 -0.024 0.000 0.822 153 A HN 0.314 nan 8.150 nan 0.000 0.444 160 M N 0.000 119.601 119.600 0.001 0.000 2.572 160 M HA 0.000 4.362 4.480 -0.196 0.000 0.227 160 M CA 0.000 55.300 55.300 0.001 0.000 0.988 160 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 160 M HN 0.000 nan 8.290 nan 0.000 0.411