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 1ae9_1_A DATA FIRST_RESID 177 DATA SEQUENCE RSRLTADEYL KIYQAAESSP CWLRLAMELA VVTGQRVGDL CEMKWSDIVD DATA SEQUENCE GYLYVEQSKT GVKIAIPTAL HIDALGISMK ETLDKCKEIL GGETIIASTR DATA SEQUENCE REPLSSGTVS RYFMRARKAS GLSFEGDPPT FHELRSLSAR LYEKQISDKF DATA SEQUENCE AQHLLGHKXX XXXXXFRDDR GREWDKIEI 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 177 R HA 0.000 nan 4.340 nan 0.000 0.208 177 R C 0.000 176.314 176.300 0.023 0.000 0.893 177 R CA 0.000 56.112 56.100 0.021 0.000 0.921 177 R CB 0.000 30.311 30.300 0.018 0.000 0.687 178 S N 1.601 117.307 115.700 0.010 0.000 2.573 178 S HA 0.178 4.647 4.470 -0.001 0.000 0.277 178 S C 0.084 174.689 174.600 0.008 0.000 1.346 178 S CA -0.316 57.901 58.200 0.028 0.000 1.034 178 S CB 0.377 63.603 63.200 0.044 0.000 0.879 178 S HN 0.516 nan 8.310 nan 0.000 0.528 179 R N 2.083 122.615 120.500 0.053 0.000 2.549 179 R HA 0.718 5.057 4.340 -0.001 0.000 0.259 179 R C -1.042 175.304 176.300 0.078 0.000 1.095 179 R CA -0.942 55.187 56.100 0.048 0.000 1.148 179 R CB 0.277 30.610 30.300 0.055 0.000 1.181 179 R HN 0.434 nan 8.270 nan 0.000 0.571 180 L N 0.775 122.044 121.223 0.077 0.000 2.349 180 L HA 0.339 4.678 4.340 -0.001 0.000 0.278 180 L C -0.454 176.490 176.870 0.124 0.000 0.996 180 L CA -0.070 54.855 54.840 0.142 0.000 0.825 180 L CB 2.073 44.215 42.059 0.138 0.000 1.243 180 L HN 0.989 nan 8.230 nan 0.000 0.412 181 T N 1.475 116.119 114.554 0.149 0.000 2.847 181 T HA 0.588 4.937 4.350 -0.001 0.000 0.279 181 T C 1.243 176.005 174.700 0.104 0.000 0.984 181 T CA -0.060 62.098 62.100 0.096 0.000 0.988 181 T CB 1.313 70.231 68.868 0.083 0.000 1.040 181 T HN 0.708 nan 8.240 nan 0.000 0.528 182 A N 0.346 123.192 122.820 0.043 0.000 1.902 182 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 182 A C 2.012 179.654 177.584 0.097 0.000 1.181 182 A CA 2.043 54.091 52.037 0.018 0.000 0.623 182 A CB -1.336 17.631 19.000 -0.055 0.000 0.818 182 A HN 1.001 nan 8.150 nan 0.000 0.443 183 D N -0.678 119.768 120.400 0.076 0.000 2.144 183 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 183 D C 1.936 178.305 176.300 0.114 0.000 0.978 183 D CA 1.468 55.515 54.000 0.078 0.000 0.833 183 D CB -0.094 40.732 40.800 0.042 0.000 0.961 183 D HN 0.626 nan 8.370 nan 0.000 0.470 184 E N -1.130 119.154 120.200 0.140 0.000 2.106 184 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 184 E C 1.706 178.433 176.600 0.212 0.000 0.984 184 E CA 0.573 57.074 56.400 0.168 0.000 0.806 184 E CB -0.221 29.620 29.700 0.236 0.000 0.750 184 E HN 0.467 nan 8.360 nan 0.000 0.458 185 Y N 1.484 121.852 120.300 0.113 0.000 2.165 185 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 185 Y C 1.812 177.793 175.900 0.135 0.000 1.155 185 Y CA 1.405 59.586 58.100 0.134 0.000 1.164 185 Y CB -0.204 38.305 38.460 0.081 0.000 0.978 185 Y HN -0.051 nan 8.280 nan 0.000 0.513 186 L N 0.001 121.402 121.223 0.298 0.000 2.141 186 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 186 L C 2.421 179.350 176.870 0.098 0.000 1.094 186 L CA 1.077 56.022 54.840 0.174 0.000 0.763 186 L CB -0.499 41.645 42.059 0.142 0.000 0.908 186 L HN 0.118 nan 8.230 nan 0.000 0.437 187 K N 0.402 120.846 120.400 0.073 0.000 2.057 187 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 187 K C 2.017 178.619 176.600 0.002 0.000 1.050 187 K CA 1.371 57.679 56.287 0.035 0.000 0.935 187 K CB -0.397 32.116 32.500 0.022 0.000 0.715 187 K HN 0.318 nan 8.250 nan 0.000 0.439 188 I N -0.079 120.476 120.570 -0.025 0.000 2.252 188 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 188 I C 2.407 178.448 176.117 -0.127 0.000 1.102 188 I CA 1.046 62.276 61.300 -0.118 0.000 1.385 188 I CB -0.342 37.536 38.000 -0.202 0.000 1.064 188 I HN 0.026 nan 8.210 nan 0.000 0.414 189 Y N 1.612 121.758 120.300 -0.257 0.000 2.165 189 Y HA -0.341 4.208 4.550 -0.001 0.000 0.286 189 Y C 2.817 178.645 175.900 -0.120 0.000 1.155 189 Y CA 1.940 59.899 58.100 -0.235 0.000 1.164 189 Y CB -0.254 38.037 38.460 -0.281 0.000 0.978 189 Y HN 0.151 nan 8.280 nan 0.000 0.513 190 Q N 0.616 120.485 119.800 0.116 0.000 2.050 190 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 190 Q C 2.339 178.315 176.000 -0.039 0.000 0.980 190 Q CA 1.835 57.674 55.803 0.060 0.000 0.840 190 Q CB -0.640 28.132 28.738 0.058 0.000 0.898 190 Q HN 0.571 nan 8.270 nan 0.000 0.424 191 A N 0.629 123.413 122.820 -0.061 0.000 2.070 191 A HA -0.010 4.310 4.320 -0.001 0.000 0.220 191 A C 2.084 179.595 177.584 -0.122 0.000 1.159 191 A CA 1.536 53.523 52.037 -0.084 0.000 0.656 191 A CB -0.627 18.320 19.000 -0.088 0.000 0.800 191 A HN 0.463 nan 8.150 nan 0.000 0.453 192 A N -0.434 122.281 122.820 -0.176 0.000 2.255 192 A HA 0.128 4.447 4.320 -0.001 0.000 0.206 192 A C 1.598 179.054 177.584 -0.213 0.000 1.193 192 A CA 1.328 53.232 52.037 -0.221 0.000 0.794 192 A CB -0.426 18.387 19.000 -0.312 0.000 0.794 192 A HN 0.541 nan 8.150 nan 0.000 0.481 193 E N 1.220 121.325 120.200 -0.159 0.000 2.160 193 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 193 E C 1.738 178.272 176.600 -0.111 0.000 0.991 193 E CA 1.829 58.155 56.400 -0.122 0.000 0.810 193 E CB -0.217 29.439 29.700 -0.073 0.000 0.742 193 E HN 0.606 nan 8.360 nan 0.000 0.466 194 S N -1.192 114.447 115.700 -0.101 0.000 2.582 194 S HA 0.317 4.787 4.470 -0.001 0.000 0.234 194 S C 0.360 174.901 174.600 -0.097 0.000 0.961 194 S CA -0.552 57.598 58.200 -0.083 0.000 0.953 194 S CB 0.471 63.637 63.200 -0.056 0.000 0.800 194 S HN -0.000 nan 8.310 nan 0.000 0.471 195 S N 3.050 118.659 115.700 -0.152 0.000 2.713 195 S HA 0.586 5.055 4.470 -0.001 0.000 0.283 195 S C -2.535 171.861 174.600 -0.340 0.000 1.161 195 S CA -1.066 57.010 58.200 -0.206 0.000 0.999 195 S CB 0.397 63.449 63.200 -0.246 0.000 1.039 195 S HN 0.219 nan 8.310 nan 0.000 0.548 196 P HA 0.085 nan 4.420 nan 0.000 0.267 196 P C 0.934 177.843 177.300 -0.652 0.000 1.200 196 P CA -0.330 62.369 63.100 -0.669 0.000 0.772 196 P CB 0.107 31.110 31.700 -1.162 0.000 0.855 197 C N 1.077 120.169 119.300 -0.346 0.000 2.403 197 C HA -0.130 4.330 4.460 -0.001 0.000 0.279 197 C C 2.221 177.141 174.990 -0.116 0.000 1.269 197 C CA 0.348 59.259 59.018 -0.179 0.000 1.774 197 C CB -2.057 25.657 27.740 -0.044 0.000 1.993 197 C HN 0.731 nan 8.230 nan 0.000 0.496 198 W N 1.002 122.265 121.300 -0.062 0.000 2.519 198 W HA 0.110 4.769 4.660 -0.001 0.000 0.266 198 W C 1.906 178.412 176.519 -0.022 0.000 1.253 198 W CA 0.153 57.474 57.345 -0.039 0.000 1.274 198 W CB -1.081 28.343 29.460 -0.060 0.000 1.114 198 W HN 0.307 nan 8.180 nan 0.000 0.596 199 L N 2.504 123.497 121.223 -0.383 0.000 1.989 199 L HA -0.143 4.197 4.340 -0.001 0.000 0.211 199 L C 2.910 179.809 176.870 0.049 0.000 1.071 199 L CA 2.047 56.768 54.840 -0.198 0.000 0.749 199 L CB -0.919 40.854 42.059 -0.476 0.000 0.890 199 L HN -0.157 nan 8.230 nan 0.000 0.431 200 R N -0.900 119.535 120.500 -0.109 0.000 2.105 200 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 200 R C 2.268 178.666 176.300 0.164 0.000 1.135 200 R CA 1.752 57.778 56.100 -0.123 0.000 0.967 200 R CB -0.516 29.530 30.300 -0.423 0.000 0.861 200 R HN 0.400 nan 8.270 nan 0.000 0.442 201 L N -0.214 121.112 121.223 0.172 0.000 2.093 201 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 201 L C 2.652 179.681 176.870 0.266 0.000 1.085 201 L CA 1.113 56.088 54.840 0.224 0.000 0.755 201 L CB -0.521 41.658 42.059 0.201 0.000 0.904 201 L HN 0.229 nan 8.230 nan 0.000 0.435 202 A N -0.275 122.741 122.820 0.326 0.000 1.930 202 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 202 A C 2.315 180.196 177.584 0.495 0.000 1.175 202 A CA 1.511 53.777 52.037 0.381 0.000 0.627 202 A CB -0.418 18.827 19.000 0.409 0.000 0.815 202 A HN 0.311 nan 8.150 nan 0.000 0.443 203 M N -0.803 119.087 119.600 0.483 0.000 2.086 203 M HA -0.189 4.291 4.480 -0.001 0.000 0.261 203 M C 2.096 178.625 176.300 0.382 0.000 1.067 203 M CA 1.857 57.400 55.300 0.406 0.000 1.116 203 M CB -0.440 32.382 32.600 0.371 0.000 1.348 203 M HN 0.485 nan 8.290 nan 0.000 0.407 204 E N 0.166 120.600 120.200 0.390 0.000 2.051 204 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 204 E C 1.925 178.630 176.600 0.174 0.000 0.991 204 E CA 1.098 57.673 56.400 0.293 0.000 0.799 204 E CB -0.201 29.664 29.700 0.275 0.000 0.748 204 E HN 0.271 nan 8.360 nan 0.000 0.449 205 L N 0.741 122.074 121.223 0.183 0.000 2.083 205 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 205 L C 2.182 179.122 176.870 0.116 0.000 1.083 205 L CA 1.631 56.549 54.840 0.130 0.000 0.752 205 L CB -0.492 41.641 42.059 0.122 0.000 0.899 205 L HN 0.047 nan 8.230 nan 0.000 0.433 206 A N -1.551 121.355 122.820 0.144 0.000 1.898 206 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 206 A C 2.241 179.821 177.584 -0.007 0.000 1.181 206 A CA 1.916 53.992 52.037 0.065 0.000 0.620 206 A CB -0.841 18.119 19.000 -0.067 0.000 0.819 206 A HN 0.247 nan 8.150 nan 0.000 0.442 207 V N -1.116 118.789 119.914 -0.015 0.000 2.407 207 V HA -0.137 3.982 4.120 -0.001 0.000 0.245 207 V C 2.413 178.483 176.094 -0.039 0.000 1.041 207 V CA 1.685 63.933 62.300 -0.086 0.000 1.040 207 V CB -0.313 31.386 31.823 -0.207 0.000 0.671 207 V HN 0.362 nan 8.190 nan 0.000 0.455 208 V N 0.836 120.763 119.914 0.022 0.000 2.871 208 V HA -0.131 3.988 4.120 -0.001 0.000 0.256 208 V C 2.465 178.703 176.094 0.239 0.000 1.082 208 V CA 2.366 64.736 62.300 0.116 0.000 1.105 208 V CB 0.050 31.912 31.823 0.066 0.000 0.713 208 V HN 0.835 nan 8.190 nan 0.000 0.473 209 T N -4.098 110.541 114.554 0.142 0.000 3.014 209 T HA 0.253 4.603 4.350 -0.001 0.000 0.250 209 T C 1.646 176.394 174.700 0.080 0.000 1.060 209 T CA 0.937 63.096 62.100 0.098 0.000 1.040 209 T CB 0.509 69.403 68.868 0.043 0.000 0.971 209 T HN 1.129 nan 8.240 nan 0.000 0.497 210 G N 1.694 110.549 108.800 0.090 0.000 2.166 210 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 210 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 210 G C -0.053 174.840 174.900 -0.011 0.000 0.986 210 G CA 0.210 45.333 45.100 0.040 0.000 0.683 210 G HN 0.647 nan 8.290 nan 0.000 0.527 211 Q N 0.046 119.852 119.800 0.009 0.000 2.299 211 Q HA 0.419 4.759 4.340 -0.001 0.000 0.246 211 Q C 1.079 177.106 176.000 0.045 0.000 0.935 211 Q CA -0.402 55.409 55.803 0.013 0.000 0.887 211 Q CB 0.707 29.456 28.738 0.018 0.000 1.223 211 Q HN 0.560 nan 8.270 nan 0.000 0.439 212 R N 0.333 120.867 120.500 0.056 0.000 2.734 212 R HA -0.020 4.319 4.340 -0.001 0.000 0.266 212 R C 1.398 177.772 176.300 0.123 0.000 1.044 212 R CA -0.195 55.971 56.100 0.110 0.000 1.128 212 R CB 0.293 30.657 30.300 0.106 0.000 1.010 212 R HN 0.439 nan 8.270 nan 0.000 0.461 213 V N 3.280 123.302 119.914 0.181 0.000 2.392 213 V HA -0.195 3.924 4.120 -0.001 0.000 0.249 213 V C 1.990 178.098 176.094 0.023 0.000 1.059 213 V CA 2.632 65.013 62.300 0.135 0.000 1.051 213 V CB -0.709 31.178 31.823 0.107 0.000 0.658 213 V HN 1.053 nan 8.190 nan 0.000 0.455 214 G N -0.809 108.007 108.800 0.026 0.000 2.440 214 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 214 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 214 G C 1.299 176.193 174.900 -0.010 0.000 1.154 214 G CA 1.009 46.105 45.100 -0.006 0.000 0.767 214 G HN 0.582 nan 8.290 nan 0.000 0.552 215 D N 0.334 120.740 120.400 0.010 0.000 2.183 215 D HA 0.000 4.640 4.640 -0.001 0.000 0.203 215 D C 2.672 178.967 176.300 -0.008 0.000 0.969 215 D CA 0.224 54.227 54.000 0.005 0.000 0.842 215 D CB -0.079 40.732 40.800 0.018 0.000 0.957 215 D HN 0.292 nan 8.370 nan 0.000 0.484 216 L N 0.439 121.665 121.223 0.005 0.000 2.046 216 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 216 L C 2.525 179.356 176.870 -0.065 0.000 1.077 216 L CA 0.868 55.703 54.840 -0.007 0.000 0.747 216 L CB -0.422 41.668 42.059 0.052 0.000 0.896 216 L HN 0.108 nan 8.230 nan 0.000 0.432 217 C N -0.408 118.842 119.300 -0.083 0.000 2.432 217 C HA -0.073 4.386 4.460 -0.001 0.000 0.282 217 C C 2.524 177.449 174.990 -0.109 0.000 1.388 217 C CA 0.337 59.280 59.018 -0.125 0.000 1.777 217 C CB -0.780 26.876 27.740 -0.140 0.000 1.882 217 C HN 0.471 nan 8.230 nan 0.000 0.520 218 E N 0.170 120.323 120.200 -0.077 0.000 2.340 218 E HA 0.135 4.484 4.350 -0.001 0.000 0.194 218 E C 0.750 177.304 176.600 -0.076 0.000 0.996 218 E CA 0.133 56.495 56.400 -0.063 0.000 0.869 218 E CB -0.209 29.472 29.700 -0.032 0.000 0.835 218 E HN 0.686 nan 8.360 nan 0.000 0.493 219 M N 1.519 121.061 119.600 -0.097 0.000 2.261 219 M HA -0.031 4.449 4.480 -0.001 0.000 0.350 219 M C 0.355 176.520 176.300 -0.225 0.000 1.343 219 M CA 1.188 56.405 55.300 -0.137 0.000 1.003 219 M CB 0.225 32.727 32.600 -0.162 0.000 1.848 219 M HN -0.309 nan 8.290 nan 0.000 0.456 220 K N 1.696 121.971 120.400 -0.208 0.000 2.400 220 K HA 0.262 4.581 4.320 -0.001 0.000 0.246 220 K C -0.169 176.281 176.600 -0.250 0.000 0.995 220 K CA -0.740 55.398 56.287 -0.248 0.000 0.840 220 K CB 1.528 33.982 32.500 -0.078 0.000 1.293 220 K HN 0.667 nan 8.250 nan 0.000 0.445 221 W N 0.654 121.963 121.300 0.014 0.000 2.392 221 W HA -0.184 4.475 4.660 -0.001 0.000 0.279 221 W C 2.087 178.614 176.519 0.013 0.000 1.225 221 W CA 1.169 58.523 57.345 0.014 0.000 1.233 221 W CB -0.128 29.338 29.460 0.010 0.000 1.122 221 W HN 0.604 nan 8.180 nan 0.000 0.561 222 S N -0.720 115.088 115.700 0.179 0.000 2.507 222 S HA -0.138 4.331 4.470 -0.001 0.000 0.235 222 S C 1.008 175.639 174.600 0.053 0.000 0.988 222 S CA 1.208 59.468 58.200 0.100 0.000 0.944 222 S CB -0.343 62.895 63.200 0.064 0.000 0.762 222 S HN 0.183 nan 8.310 nan 0.000 0.526 223 D N 1.264 121.694 120.400 0.051 0.000 2.355 223 D HA 0.234 4.874 4.640 -0.001 0.000 0.218 223 D C 0.216 176.592 176.300 0.127 0.000 1.004 223 D CA 0.295 54.326 54.000 0.052 0.000 0.880 223 D CB 0.012 40.835 40.800 0.038 0.000 0.911 223 D HN 0.474 nan 8.370 nan 0.000 0.528 224 I N 1.323 121.973 120.570 0.134 0.000 2.312 224 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 224 I C -0.547 175.666 176.117 0.161 0.000 1.008 224 I CA -0.478 60.924 61.300 0.170 0.000 1.226 224 I CB 1.692 39.799 38.000 0.179 0.000 1.371 224 I HN -0.395 nan 8.210 nan 0.000 0.468 225 V N 5.162 125.206 119.914 0.217 0.000 2.577 225 V HA 0.249 4.368 4.120 -0.001 0.000 0.303 225 V C -0.478 175.746 176.094 0.218 0.000 1.042 225 V CA -0.734 61.659 62.300 0.155 0.000 0.872 225 V CB 1.709 33.553 31.823 0.035 0.000 0.998 225 V HN 0.782 nan 8.190 nan 0.000 0.423 226 D N 4.098 124.587 120.400 0.148 0.000 2.697 226 D HA -0.186 4.454 4.640 -0.001 0.000 0.235 226 D C 1.276 177.708 176.300 0.220 0.000 1.167 226 D CA 1.679 55.774 54.000 0.159 0.000 0.656 226 D CB -0.908 39.980 40.800 0.148 0.000 1.025 226 D HN 1.536 nan 8.370 nan 0.000 0.419 227 G N -0.677 108.201 108.800 0.130 0.000 2.153 227 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.252 227 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.252 227 G C -0.185 174.616 174.900 -0.164 0.000 0.994 227 G CA 0.508 45.612 45.100 0.008 0.000 0.698 227 G HN 0.499 nan 8.290 nan 0.000 0.521 228 Y N -1.685 118.614 120.300 -0.001 0.000 2.406 228 Y HA 0.591 5.140 4.550 -0.001 0.000 0.340 228 Y C -0.057 175.773 175.900 -0.117 0.000 0.975 228 Y CA -1.194 56.831 58.100 -0.124 0.000 1.056 228 Y CB 1.940 40.234 38.460 -0.277 0.000 1.210 228 Y HN 0.209 nan 8.280 nan 0.000 0.448 229 L N 4.850 126.037 121.223 -0.059 0.000 2.255 229 L HA 0.480 4.819 4.340 -0.001 0.000 0.289 229 L C -1.636 175.158 176.870 -0.128 0.000 1.046 229 L CA -0.647 54.177 54.840 -0.027 0.000 0.816 229 L CB -0.320 41.719 42.059 -0.034 0.000 1.197 229 L HN 0.434 nan 8.230 nan 0.000 0.427 230 Y N 4.331 124.567 120.300 -0.107 0.000 2.359 230 Y HA 0.501 5.050 4.550 -0.001 0.000 0.334 230 Y C 0.099 176.026 175.900 0.045 0.000 1.058 230 Y CA -0.156 57.807 58.100 -0.227 0.000 1.244 230 Y CB 1.236 39.248 38.460 -0.746 0.000 1.187 230 Y HN 0.327 nan 8.280 nan 0.000 0.510 231 V N 3.917 124.063 119.914 0.387 0.000 2.525 231 V HA 0.265 4.385 4.120 -0.001 0.000 0.299 231 V C -0.586 175.733 176.094 0.375 0.000 1.034 231 V CA -1.198 61.294 62.300 0.320 0.000 0.863 231 V CB 1.808 33.709 31.823 0.130 0.000 0.999 231 V HN 0.713 nan 8.190 nan 0.000 0.423 232 E N 4.096 124.446 120.200 0.250 0.000 2.092 232 E HA 0.361 4.710 4.350 -0.001 0.000 0.271 232 E C -0.470 176.143 176.600 0.022 0.000 0.919 232 E CA -0.582 55.844 56.400 0.044 0.000 0.760 232 E CB 0.987 30.679 29.700 -0.013 0.000 1.106 232 E HN 0.691 nan 8.360 nan 0.000 0.408 233 Q N 2.589 122.382 119.800 -0.011 0.000 2.255 233 Q HA 0.030 4.370 4.340 -0.001 0.000 0.280 233 Q C 0.866 176.857 176.000 -0.014 0.000 1.068 233 Q CA -0.009 55.789 55.803 -0.008 0.000 0.911 233 Q CB 1.069 29.796 28.738 -0.018 0.000 1.157 233 Q HN 0.598 nan 8.270 nan 0.000 0.380 234 S N 2.743 118.441 115.700 -0.003 0.000 2.370 234 S HA -0.215 4.254 4.470 -0.001 0.000 0.226 234 S C 1.605 176.198 174.600 -0.011 0.000 1.033 234 S CA 1.499 59.694 58.200 -0.007 0.000 1.011 234 S CB 0.008 63.206 63.200 -0.004 0.000 0.852 234 S HN 0.580 nan 8.310 nan 0.000 0.457 235 K N 0.542 120.938 120.400 -0.006 0.000 2.044 235 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 235 K C 2.257 178.850 176.600 -0.012 0.000 1.049 235 K CA 1.678 57.961 56.287 -0.006 0.000 0.945 235 K CB -0.246 32.255 32.500 0.003 0.000 0.724 235 K HN 0.539 nan 8.250 nan 0.000 0.440 236 T N -3.899 110.647 114.554 -0.013 0.000 3.037 236 T HA 0.200 4.549 4.350 -0.001 0.000 0.252 236 T C 1.378 176.053 174.700 -0.041 0.000 1.073 236 T CA 0.680 62.768 62.100 -0.020 0.000 1.091 236 T CB 0.409 69.272 68.868 -0.009 0.000 0.935 236 T HN 0.406 nan 8.240 nan 0.000 0.488 237 G N 0.974 109.743 108.800 -0.053 0.000 2.179 237 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 237 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 237 G C 0.110 174.936 174.900 -0.124 0.000 0.977 237 G CA -0.016 45.034 45.100 -0.083 0.000 0.641 237 G HN 0.724 nan 8.290 nan 0.000 0.533 238 V N 1.135 120.985 119.914 -0.106 0.000 2.529 238 V HA 0.282 4.402 4.120 -0.001 0.000 0.292 238 V C 0.785 176.773 176.094 -0.177 0.000 1.028 238 V CA 0.582 62.801 62.300 -0.135 0.000 1.074 238 V CB 1.184 32.946 31.823 -0.102 0.000 0.958 238 V HN 0.324 nan 8.190 nan 0.000 0.481 239 K N 6.493 126.727 120.400 -0.277 0.000 2.293 239 K HA 0.633 4.952 4.320 -0.001 0.000 0.267 239 K C -0.518 176.037 176.600 -0.076 0.000 1.010 239 K CA -0.295 55.746 56.287 -0.410 0.000 0.875 239 K CB 1.334 33.163 32.500 -1.117 0.000 1.106 239 K HN 0.726 nan 8.250 nan 0.000 0.450 240 I N -1.193 119.498 120.570 0.201 0.000 2.785 240 I HA 0.736 4.906 4.170 -0.001 0.000 0.302 240 I C -0.896 175.337 176.117 0.194 0.000 1.069 240 I CA -1.215 60.179 61.300 0.156 0.000 1.045 240 I CB 2.299 40.287 38.000 -0.020 0.000 1.236 240 I HN 0.437 nan 8.210 nan 0.000 0.429 241 A N 6.606 129.410 122.820 -0.027 0.000 2.267 241 A HA 0.730 5.049 4.320 -0.001 0.000 0.315 241 A C -0.510 177.057 177.584 -0.027 0.000 1.297 241 A CA -0.534 51.303 52.037 -0.333 0.000 0.865 241 A CB 0.229 18.846 19.000 -0.639 0.000 1.165 241 A HN 0.685 nan 8.150 nan 0.000 0.513 242 I N 4.888 125.423 120.570 -0.060 0.000 2.325 242 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 242 I C -1.996 174.015 176.117 -0.176 0.000 1.019 242 I CA -2.117 59.151 61.300 -0.055 0.000 1.302 242 I CB 1.740 39.697 38.000 -0.071 0.000 1.401 242 I HN 0.440 nan 8.210 nan 0.000 0.485 243 P HA 0.040 nan 4.420 nan 0.000 0.271 243 P C 0.720 177.819 177.300 -0.334 0.000 1.226 243 P CA -0.178 62.513 63.100 -0.683 0.000 0.765 243 P CB 0.804 32.219 31.700 -0.475 0.000 0.835 244 T N -0.304 114.057 114.554 -0.322 0.000 3.163 244 T HA 0.021 4.370 4.350 -0.001 0.000 0.260 244 T C 1.507 176.131 174.700 -0.128 0.000 1.156 244 T CA 0.740 62.745 62.100 -0.158 0.000 1.072 244 T CB -0.491 68.318 68.868 -0.099 0.000 0.937 244 T HN 0.365 nan 8.240 nan 0.000 0.528 245 A N 0.746 123.487 122.820 -0.133 0.000 2.208 245 A HA 0.448 4.767 4.320 -0.001 0.000 0.209 245 A C 1.037 178.619 177.584 -0.002 0.000 1.161 245 A CA -0.279 51.725 52.037 -0.055 0.000 0.782 245 A CB -0.462 18.522 19.000 -0.028 0.000 0.816 245 A HN 0.582 nan 8.150 nan 0.000 0.477 246 L N 0.406 121.615 121.223 -0.022 0.000 2.499 246 L HA 0.102 4.441 4.340 -0.001 0.000 0.281 246 L C 0.043 176.914 176.870 0.003 0.000 1.234 246 L CA 0.387 55.267 54.840 0.067 0.000 0.839 246 L CB 0.132 42.259 42.059 0.112 0.000 1.104 246 L HN 0.461 nan 8.230 nan 0.000 0.500 247 H N 1.742 120.866 119.070 0.092 0.000 2.930 247 H HA 0.470 5.026 4.556 -0.001 0.000 0.371 247 H C -0.819 174.527 175.328 0.029 0.000 1.169 247 H CA -0.635 55.438 56.048 0.043 0.000 1.157 247 H CB 2.079 31.841 29.762 -0.000 0.000 1.789 247 H HN 0.275 nan 8.280 nan 0.000 0.547 248 I N 2.983 123.581 120.570 0.047 0.000 2.388 248 I HA 0.048 4.217 4.170 -0.001 0.000 0.281 248 I C 0.188 176.248 176.117 -0.096 0.000 1.046 248 I CA -0.247 60.960 61.300 -0.155 0.000 1.187 248 I CB 1.018 38.846 38.000 -0.286 0.000 1.351 248 I HN 0.749 nan 8.210 nan 0.000 0.472 249 D N 4.875 125.230 120.400 -0.074 0.000 2.104 249 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 249 D C 2.079 178.325 176.300 -0.091 0.000 0.994 249 D CA 1.448 55.407 54.000 -0.068 0.000 0.830 249 D CB 0.290 41.049 40.800 -0.070 0.000 0.959 249 D HN 0.602 nan 8.370 nan 0.000 0.452 250 A N 0.183 122.929 122.820 -0.123 0.000 2.032 250 A HA -0.128 4.191 4.320 -0.001 0.000 0.221 250 A C 2.154 179.660 177.584 -0.130 0.000 1.165 250 A CA 1.128 53.093 52.037 -0.121 0.000 0.645 250 A CB -0.422 18.495 19.000 -0.137 0.000 0.807 250 A HN 0.286 nan 8.150 nan 0.000 0.453 251 L N -2.204 118.919 121.223 -0.167 0.000 2.858 251 L HA 0.310 4.650 4.340 -0.001 0.000 0.251 251 L C 1.304 178.097 176.870 -0.128 0.000 1.149 251 L CA 0.311 55.043 54.840 -0.181 0.000 0.955 251 L CB 0.302 42.157 42.059 -0.340 0.000 1.289 251 L HN 0.494 nan 8.230 nan 0.000 0.542 252 G N 1.813 110.562 108.800 -0.085 0.000 2.246 252 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.273 252 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.273 252 G C -0.011 174.879 174.900 -0.016 0.000 1.055 252 G CA -0.012 45.068 45.100 -0.034 0.000 0.851 252 G HN 0.306 nan 8.290 nan 0.000 0.500 253 I N 1.047 121.597 120.570 -0.033 0.000 2.315 253 I HA 0.437 4.607 4.170 -0.001 0.000 0.291 253 I C 0.579 176.686 176.117 -0.017 0.000 1.006 253 I CA -0.372 60.913 61.300 -0.025 0.000 1.265 253 I CB 1.819 39.779 38.000 -0.067 0.000 1.387 253 I HN 0.178 nan 8.210 nan 0.000 0.475 254 S N 6.546 122.216 115.700 -0.051 0.000 2.433 254 S HA 0.300 4.769 4.470 -0.001 0.000 0.310 254 S C 0.858 175.348 174.600 -0.184 0.000 1.097 254 S CA -0.732 57.310 58.200 -0.265 0.000 1.103 254 S CB 1.155 64.239 63.200 -0.194 0.000 0.992 254 S HN 0.760 nan 8.310 nan 0.000 0.469 255 M N 5.316 124.784 119.600 -0.220 0.000 2.108 255 M HA -0.073 4.406 4.480 -0.001 0.000 0.261 255 M C 2.371 178.638 176.300 -0.056 0.000 1.066 255 M CA 2.331 57.578 55.300 -0.089 0.000 1.107 255 M CB -0.635 31.923 32.600 -0.069 0.000 1.356 255 M HN 0.769 nan 8.290 nan 0.000 0.406 256 K N 0.363 120.703 120.400 -0.100 0.000 2.026 256 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 256 K C 1.589 178.195 176.600 0.010 0.000 1.048 256 K CA 1.873 58.142 56.287 -0.030 0.000 0.929 256 K CB -1.272 31.203 32.500 -0.042 0.000 0.713 256 K HN 0.627 nan 8.250 nan 0.000 0.439 257 E N 0.243 120.438 120.200 -0.009 0.000 2.077 257 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 257 E C 2.305 178.942 176.600 0.062 0.000 0.989 257 E CA 1.795 58.212 56.400 0.029 0.000 0.800 257 E CB -0.552 29.164 29.700 0.026 0.000 0.746 257 E HN 0.613 nan 8.360 nan 0.000 0.452 258 T N 2.187 116.779 114.554 0.063 0.000 2.708 258 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 258 T C 2.164 176.949 174.700 0.142 0.000 1.037 258 T CA 0.821 62.983 62.100 0.104 0.000 1.146 258 T CB -0.254 68.672 68.868 0.097 0.000 0.865 258 T HN 0.073 nan 8.240 nan 0.000 0.435 259 L N 0.800 122.110 121.223 0.146 0.000 2.083 259 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 259 L C 2.479 179.524 176.870 0.292 0.000 1.083 259 L CA 1.155 56.153 54.840 0.263 0.000 0.752 259 L CB -0.583 41.628 42.059 0.254 0.000 0.899 259 L HN 0.163 nan 8.230 nan 0.000 0.433 260 D N 0.257 120.748 120.400 0.151 0.000 2.117 260 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 260 D C 2.217 178.570 176.300 0.089 0.000 0.987 260 D CA 1.236 55.284 54.000 0.080 0.000 0.829 260 D CB -0.024 40.803 40.800 0.045 0.000 0.961 260 D HN 0.207 nan 8.370 nan 0.000 0.460 261 K N -0.125 120.344 120.400 0.114 0.000 2.057 261 K HA -0.067 4.253 4.320 -0.001 0.000 0.207 261 K C 2.307 179.000 176.600 0.155 0.000 1.049 261 K CA 0.857 57.212 56.287 0.114 0.000 0.931 261 K CB -0.222 32.348 32.500 0.117 0.000 0.714 261 K HN 0.141 nan 8.250 nan 0.000 0.440 262 C N 0.816 120.255 119.300 0.232 0.000 2.429 262 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 262 C C 2.545 177.757 174.990 0.369 0.000 1.262 262 C CA 0.684 59.891 59.018 0.315 0.000 1.733 262 C CB -0.434 27.527 27.740 0.369 0.000 2.010 262 C HN 0.419 nan 8.230 nan 0.000 0.483 263 K N 1.333 121.904 120.400 0.285 0.000 2.025 263 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 263 K C 1.860 178.429 176.600 -0.052 0.000 1.049 263 K CA 1.668 57.901 56.287 -0.091 0.000 0.933 263 K CB -0.307 31.901 32.500 -0.487 0.000 0.714 263 K HN 0.568 nan 8.250 nan 0.000 0.438 264 E N -0.319 119.874 120.200 -0.010 0.000 2.072 264 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 264 E C 1.754 178.371 176.600 0.029 0.000 0.982 264 E CA 1.009 57.406 56.400 -0.005 0.000 0.803 264 E CB 0.007 29.709 29.700 0.003 0.000 0.755 264 E HN 0.227 nan 8.360 nan 0.000 0.453 265 I N 0.382 120.991 120.570 0.065 0.000 2.628 265 I HA -0.069 4.101 4.170 -0.001 0.000 0.255 265 I C 2.180 178.353 176.117 0.093 0.000 1.119 265 I CA 0.955 62.298 61.300 0.073 0.000 1.448 265 I CB -0.712 37.336 38.000 0.081 0.000 1.133 265 I HN 0.107 nan 8.210 nan 0.000 0.438 266 L N 0.415 121.718 121.223 0.133 0.000 2.189 266 L HA 0.278 4.617 4.340 -0.001 0.000 0.199 266 L C 1.535 178.487 176.870 0.136 0.000 1.074 266 L CA 0.805 55.734 54.840 0.149 0.000 0.783 266 L CB -0.905 41.267 42.059 0.188 0.000 0.955 266 L HN 0.372 nan 8.230 nan 0.000 0.460 267 G N 0.877 109.777 108.800 0.166 0.000 2.323 267 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.292 267 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.292 267 G C 0.352 175.345 174.900 0.154 0.000 1.040 267 G CA 0.200 45.371 45.100 0.117 0.000 0.942 267 G HN 0.554 nan 8.290 nan 0.000 0.506 268 G N -2.126 106.831 108.800 0.262 0.000 2.613 268 G HA2 0.808 4.768 3.960 -0.001 0.000 0.303 268 G HA3 0.808 4.768 3.960 -0.001 0.000 0.303 268 G C 0.682 175.770 174.900 0.314 0.000 1.312 268 G CA 0.777 45.997 45.100 0.200 0.000 1.036 268 G HN 0.980 nan 8.290 nan 0.000 0.513 269 E N -1.179 119.135 120.200 0.189 0.000 2.152 269 E HA 0.082 4.432 4.350 -0.001 0.000 0.192 269 E C 1.595 178.258 176.600 0.105 0.000 0.983 269 E CA 1.361 57.883 56.400 0.203 0.000 0.818 269 E CB -0.879 28.879 29.700 0.096 0.000 0.758 269 E HN 0.823 nan 8.360 nan 0.000 0.467 270 T N -2.037 112.513 114.554 -0.007 0.000 2.882 270 T HA 0.561 4.910 4.350 -0.001 0.000 0.287 270 T C 1.271 175.795 174.700 -0.293 0.000 0.992 270 T CA -0.319 61.678 62.100 -0.171 0.000 1.076 270 T CB 1.489 70.277 68.868 -0.133 0.000 0.961 270 T HN 0.183 nan 8.240 nan 0.000 0.490 271 I N 0.794 120.992 120.570 -0.619 0.000 2.208 271 I HA -0.086 4.084 4.170 -0.001 0.000 0.245 271 I C 0.725 176.712 176.117 -0.217 0.000 1.097 271 I CA 1.206 62.033 61.300 -0.790 0.000 1.363 271 I CB -0.127 37.335 38.000 -0.897 0.000 1.051 271 I HN 0.541 nan 8.210 nan 0.000 0.413 272 I N 1.233 121.700 120.570 -0.172 0.000 2.331 272 I HA 0.469 4.638 4.170 -0.001 0.000 0.292 272 I C 0.182 176.217 176.117 -0.137 0.000 0.998 272 I CA -0.099 61.147 61.300 -0.089 0.000 1.267 272 I CB 0.738 38.673 38.000 -0.109 0.000 1.386 272 I HN 0.010 nan 8.210 nan 0.000 0.476 273 A N 4.725 127.482 122.820 -0.104 0.000 2.609 273 A HA 0.726 5.045 4.320 -0.001 0.000 0.291 273 A C -0.143 177.335 177.584 -0.176 0.000 1.096 273 A CA -0.461 51.488 52.037 -0.146 0.000 0.684 273 A CB 1.461 20.450 19.000 -0.020 0.000 1.282 273 A HN 0.676 nan 8.150 nan 0.000 0.412 274 S N -0.388 115.190 115.700 -0.202 0.000 2.641 274 S HA 0.340 4.809 4.470 -0.001 0.000 0.261 274 S C 0.991 175.646 174.600 0.093 0.000 1.257 274 S CA 0.634 58.788 58.200 -0.077 0.000 0.983 274 S CB 0.171 63.319 63.200 -0.088 0.000 0.990 274 S HN 0.909 nan 8.310 nan 0.000 0.572 275 T N 0.785 115.432 114.554 0.155 0.000 2.977 275 T HA -0.037 4.312 4.350 -0.001 0.000 0.271 275 T C 1.255 175.993 174.700 0.064 0.000 1.105 275 T CA 1.168 63.332 62.100 0.107 0.000 1.116 275 T CB -0.362 68.559 68.868 0.088 0.000 0.878 275 T HN 0.590 nan 8.240 nan 0.000 0.509 276 R N 0.451 120.979 120.500 0.047 0.000 2.466 276 R HA 0.347 4.686 4.340 -0.001 0.000 0.279 276 R C 0.388 176.701 176.300 0.022 0.000 0.976 276 R CA -0.253 55.865 56.100 0.030 0.000 1.081 276 R CB 0.205 30.519 30.300 0.023 0.000 1.215 276 R HN 0.249 nan 8.270 nan 0.000 0.546 277 R N 0.321 120.837 120.500 0.027 0.000 3.951 277 R HA -0.184 4.155 4.340 -0.001 0.000 0.352 277 R C -0.891 175.410 176.300 0.002 0.000 1.178 277 R CA 1.143 57.260 56.100 0.029 0.000 0.949 277 R CB -1.892 28.432 30.300 0.040 0.000 1.452 277 R HN 0.441 nan 8.270 nan 0.000 0.540 278 E N 1.109 121.293 120.200 -0.027 0.000 2.319 278 E HA 0.293 4.643 4.350 -0.001 0.000 0.268 278 E C -2.348 174.192 176.600 -0.101 0.000 1.050 278 E CA -2.179 54.190 56.400 -0.051 0.000 0.878 278 E CB 0.665 30.335 29.700 -0.051 0.000 1.066 278 E HN -0.091 nan 8.360 nan 0.000 0.406 279 P HA 0.050 nan 4.420 nan 0.000 0.272 279 P C -0.862 176.316 177.300 -0.203 0.000 1.223 279 P CA 0.098 63.115 63.100 -0.139 0.000 0.784 279 P CB 0.532 32.172 31.700 -0.100 0.000 0.923 280 L N 0.801 121.857 121.223 -0.277 0.000 2.334 280 L HA 0.536 4.875 4.340 -0.001 0.000 0.270 280 L C 0.663 177.383 176.870 -0.251 0.000 1.018 280 L CA -0.609 54.014 54.840 -0.361 0.000 0.811 280 L CB 1.681 43.353 42.059 -0.645 0.000 1.271 280 L HN 0.401 nan 8.230 nan 0.000 0.443 281 S N -0.670 114.904 115.700 -0.211 0.000 2.651 281 S HA 0.324 4.793 4.470 -0.001 0.000 0.291 281 S C 0.747 175.257 174.600 -0.150 0.000 1.141 281 S CA -0.632 57.484 58.200 -0.140 0.000 1.027 281 S CB 1.747 64.896 63.200 -0.086 0.000 1.043 281 S HN 0.543 nan 8.310 nan 0.000 0.530 282 S N 1.592 117.225 115.700 -0.113 0.000 2.370 282 S HA -0.038 4.431 4.470 -0.001 0.000 0.226 282 S C 2.064 176.617 174.600 -0.079 0.000 1.033 282 S CA 1.495 59.628 58.200 -0.112 0.000 1.011 282 S CB -1.146 62.018 63.200 -0.060 0.000 0.852 282 S HN 0.968 nan 8.310 nan 0.000 0.457 283 G N 1.312 110.089 108.800 -0.039 0.000 2.418 283 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 283 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 283 G C 1.463 176.387 174.900 0.040 0.000 1.158 283 G CA 1.519 46.620 45.100 0.001 0.000 0.771 283 G HN 0.495 nan 8.290 nan 0.000 0.545 284 T N 0.784 115.360 114.554 0.038 0.000 2.777 284 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 284 T C 2.572 177.452 174.700 0.301 0.000 1.040 284 T CA 1.218 63.419 62.100 0.168 0.000 1.141 284 T CB -0.263 68.649 68.868 0.073 0.000 0.868 284 T HN 0.064 nan 8.240 nan 0.000 0.444 285 V N 1.579 121.521 119.914 0.046 0.000 2.295 285 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 285 V C 2.721 178.868 176.094 0.089 0.000 1.049 285 V CA 1.894 64.224 62.300 0.050 0.000 1.024 285 V CB -0.865 30.707 31.823 -0.417 0.000 0.648 285 V HN 0.434 nan 8.190 nan 0.000 0.447 286 S N -0.687 115.014 115.700 0.002 0.000 2.370 286 S HA -0.244 4.225 4.470 -0.001 0.000 0.226 286 S C 2.099 176.849 174.600 0.251 0.000 1.033 286 S CA 1.830 60.118 58.200 0.147 0.000 1.011 286 S CB -0.391 62.871 63.200 0.103 0.000 0.852 286 S HN 0.519 nan 8.310 nan 0.000 0.457 287 R N -0.242 120.367 120.500 0.182 0.000 2.073 287 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 287 R C 1.995 178.331 176.300 0.060 0.000 1.134 287 R CA 1.551 57.705 56.100 0.090 0.000 0.952 287 R CB -0.344 29.966 30.300 0.017 0.000 0.850 287 R HN 0.429 nan 8.270 nan 0.000 0.433 288 Y N -0.857 119.553 120.300 0.183 0.000 2.293 288 Y HA -0.194 4.356 4.550 -0.001 0.000 0.291 288 Y C 1.919 177.879 175.900 0.100 0.000 1.137 288 Y CA 1.494 59.656 58.100 0.104 0.000 1.202 288 Y CB -0.289 38.199 38.460 0.047 0.000 0.990 288 Y HN 0.131 nan 8.280 nan 0.000 0.537 289 F N 0.080 120.168 119.950 0.230 0.000 2.134 289 F HA -0.287 4.240 4.527 -0.001 0.000 0.299 289 F C 2.520 178.396 175.800 0.127 0.000 1.097 289 F CA 1.503 59.633 58.000 0.216 0.000 1.264 289 F CB -0.369 38.878 39.000 0.413 0.000 1.001 289 F HN 0.027 nan 8.300 nan 0.000 0.479 290 M N 0.857 120.591 119.600 0.223 0.000 2.149 290 M HA -0.219 4.260 4.480 -0.001 0.000 0.261 290 M C 2.106 178.375 176.300 -0.052 0.000 1.064 290 M CA 1.864 57.210 55.300 0.076 0.000 1.102 290 M CB -0.736 31.936 32.600 0.120 0.000 1.369 290 M HN 0.228 nan 8.290 nan 0.000 0.408 291 R N -0.128 120.338 120.500 -0.057 0.000 2.075 291 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 291 R C 2.372 178.609 176.300 -0.105 0.000 1.126 291 R CA 1.486 57.535 56.100 -0.085 0.000 0.963 291 R CB -0.604 29.627 30.300 -0.114 0.000 0.858 291 R HN 0.535 nan 8.270 nan 0.000 0.435 292 A N 1.227 123.960 122.820 -0.145 0.000 1.933 292 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 292 A C 2.131 179.582 177.584 -0.221 0.000 1.175 292 A CA 1.211 53.136 52.037 -0.186 0.000 0.628 292 A CB -0.459 18.403 19.000 -0.230 0.000 0.814 292 A HN 0.217 nan 8.150 nan 0.000 0.444 293 R N 0.022 120.330 120.500 -0.320 0.000 2.083 293 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 293 R C 2.080 178.348 176.300 -0.053 0.000 1.137 293 R CA 1.966 57.929 56.100 -0.228 0.000 0.951 293 R CB -0.259 29.883 30.300 -0.265 0.000 0.851 293 R HN 0.528 nan 8.270 nan 0.000 0.434 294 K N -0.205 120.166 120.400 -0.048 0.000 2.057 294 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 294 K C 2.092 178.677 176.600 -0.025 0.000 1.049 294 K CA 1.354 57.635 56.287 -0.010 0.000 0.931 294 K CB -0.165 32.326 32.500 -0.016 0.000 0.714 294 K HN 0.226 nan 8.250 nan 0.000 0.440 295 A N 1.541 124.330 122.820 -0.050 0.000 1.978 295 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 295 A C 2.180 179.737 177.584 -0.045 0.000 1.170 295 A CA 2.158 54.166 52.037 -0.049 0.000 0.636 295 A CB -0.681 18.281 19.000 -0.063 0.000 0.810 295 A HN 0.425 nan 8.150 nan 0.000 0.448 296 S N -1.499 114.172 115.700 -0.048 0.000 2.423 296 S HA 0.237 4.706 4.470 -0.001 0.000 0.231 296 S C 1.655 176.232 174.600 -0.037 0.000 1.014 296 S CA 1.404 59.580 58.200 -0.040 0.000 0.965 296 S CB -0.729 62.450 63.200 -0.035 0.000 0.785 296 S HN 2.023 nan 8.310 nan 0.000 0.495 297 G N 0.793 109.574 108.800 -0.030 0.000 2.148 297 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 297 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 297 G C -0.031 174.821 174.900 -0.080 0.000 0.981 297 G CA 0.301 45.377 45.100 -0.040 0.000 0.670 297 G HN 0.569 nan 8.290 nan 0.000 0.528 298 L N 0.928 122.084 121.223 -0.112 0.000 2.467 298 L HA 0.465 4.804 4.340 -0.001 0.000 0.270 298 L C 0.756 177.370 176.870 -0.427 0.000 1.205 298 L CA 0.041 54.696 54.840 -0.309 0.000 0.828 298 L CB 1.039 42.838 42.059 -0.434 0.000 1.101 298 L HN 0.189 nan 8.230 nan 0.000 0.479 299 S N 1.305 116.678 115.700 -0.545 0.000 2.501 299 S HA 0.735 5.204 4.470 -0.001 0.000 0.301 299 S C -0.866 173.354 174.600 -0.633 0.000 1.096 299 S CA -0.492 57.480 58.200 -0.381 0.000 1.063 299 S CB 1.324 64.416 63.200 -0.180 0.000 1.042 299 S HN 0.232 nan 8.310 nan 0.000 0.494 300 F N 0.409 120.371 119.950 0.019 0.000 2.588 300 F HA 0.557 5.084 4.527 -0.001 0.000 0.314 300 F C 0.527 176.341 175.800 0.024 0.000 1.069 300 F CA -0.908 57.107 58.000 0.026 0.000 0.931 300 F CB 0.963 39.985 39.000 0.036 0.000 1.260 300 F HN 0.596 nan 8.300 nan 0.000 0.465 301 E N 1.281 121.614 120.200 0.222 0.000 2.052 301 E HA 0.563 4.913 4.350 -0.001 0.000 0.283 301 E C 0.451 177.129 176.600 0.130 0.000 1.071 301 E CA -0.116 56.362 56.400 0.131 0.000 0.851 301 E CB 0.259 30.015 29.700 0.094 0.000 1.066 301 E HN 1.412 nan 8.360 nan 0.000 0.396 302 G N 2.323 111.186 108.800 0.105 0.000 2.627 302 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.214 302 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.214 302 G C -0.542 174.407 174.900 0.082 0.000 1.331 302 G CA -0.398 44.750 45.100 0.079 0.000 0.891 302 G HN 0.759 nan 8.290 nan 0.000 0.539 303 D N 2.365 122.793 120.400 0.047 0.000 2.450 303 D HA 0.441 5.080 4.640 -0.001 0.000 0.247 303 D C -1.723 174.561 176.300 -0.028 0.000 1.162 303 D CA -0.108 53.907 54.000 0.024 0.000 0.879 303 D CB 0.577 41.386 40.800 0.014 0.000 1.163 303 D HN 0.254 nan 8.370 nan 0.000 0.472 304 P HA 0.076 nan 4.420 nan 0.000 0.267 304 P C -2.410 174.688 177.300 -0.338 0.000 1.200 304 P CA -0.816 62.063 63.100 -0.368 0.000 0.772 304 P CB -0.027 31.549 31.700 -0.207 0.000 0.855 305 P HA 0.033 nan 4.420 nan 0.000 0.271 305 P C -0.261 177.053 177.300 0.023 0.000 1.216 305 P CA 0.168 63.149 63.100 -0.198 0.000 0.776 305 P CB 0.446 32.021 31.700 -0.209 0.000 0.881 306 T N -0.958 113.645 114.554 0.082 0.000 2.893 306 T HA 0.276 4.625 4.350 -0.001 0.000 0.279 306 T C 0.942 175.596 174.700 -0.078 0.000 0.991 306 T CA -0.526 61.675 62.100 0.169 0.000 0.950 306 T CB 0.194 69.147 68.868 0.140 0.000 1.223 306 T HN 0.203 nan 8.240 nan 0.000 0.585 307 F N 0.353 120.075 119.950 -0.380 0.000 2.202 307 F HA -0.132 4.394 4.527 -0.001 0.000 0.301 307 F C 2.602 178.183 175.800 -0.365 0.000 1.082 307 F CA 2.026 59.542 58.000 -0.807 0.000 1.313 307 F CB -0.383 38.354 39.000 -0.439 0.000 1.024 307 F HN 0.860 nan 8.300 nan 0.000 0.495 308 H N 0.031 119.075 119.070 -0.042 0.000 2.457 308 H HA -0.153 4.402 4.556 -0.001 0.000 0.297 308 H C 1.584 176.840 175.328 -0.119 0.000 1.092 308 H CA 1.694 57.722 56.048 -0.034 0.000 1.309 308 H CB 0.083 29.854 29.762 0.016 0.000 1.382 308 H HN 0.232 nan 8.280 nan 0.000 0.535 309 E N 0.624 120.685 120.200 -0.232 0.000 2.401 309 E HA -0.061 4.288 4.350 -0.001 0.000 0.199 309 E C 2.390 178.823 176.600 -0.278 0.000 1.023 309 E CA 0.167 56.433 56.400 -0.223 0.000 0.859 309 E CB -0.207 29.443 29.700 -0.084 0.000 0.780 309 E HN 0.535 nan 8.360 nan 0.000 0.523 310 L N -0.344 120.632 121.223 -0.411 0.000 2.291 310 L HA -0.064 4.275 4.340 -0.001 0.000 0.214 310 L C 2.439 179.139 176.870 -0.282 0.000 1.120 310 L CA 0.798 55.420 54.840 -0.363 0.000 0.799 310 L CB -0.190 41.498 42.059 -0.619 0.000 0.925 310 L HN 0.071 nan 8.230 nan 0.000 0.446 311 R N -0.268 120.030 120.500 -0.337 0.000 2.073 311 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 311 R C 2.371 178.564 176.300 -0.178 0.000 1.120 311 R CA 1.465 57.416 56.100 -0.248 0.000 0.967 311 R CB 0.032 30.142 30.300 -0.317 0.000 0.862 311 R HN 0.169 nan 8.270 nan 0.000 0.436 312 S N 1.107 116.683 115.700 -0.206 0.000 2.383 312 S HA -0.118 4.351 4.470 -0.001 0.000 0.227 312 S C 1.677 176.237 174.600 -0.067 0.000 1.026 312 S CA 0.935 59.078 58.200 -0.095 0.000 0.981 312 S CB -0.267 62.890 63.200 -0.071 0.000 0.818 312 S HN 0.266 nan 8.310 nan 0.000 0.472 313 L N 1.914 123.081 121.223 -0.094 0.000 2.017 313 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 313 L C 2.414 179.220 176.870 -0.105 0.000 1.073 313 L CA 1.948 56.737 54.840 -0.085 0.000 0.745 313 L CB -1.204 40.802 42.059 -0.088 0.000 0.894 313 L HN 0.285 nan 8.230 nan 0.000 0.432 314 S N -0.756 114.878 115.700 -0.111 0.000 2.365 314 S HA -0.252 4.217 4.470 -0.001 0.000 0.225 314 S C 2.159 176.779 174.600 0.032 0.000 1.039 314 S CA 1.580 59.728 58.200 -0.087 0.000 1.033 314 S CB -0.588 62.610 63.200 -0.003 0.000 0.887 314 S HN 0.692 nan 8.310 nan 0.000 0.447 315 A N 1.790 124.643 122.820 0.055 0.000 1.865 315 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 315 A C 2.265 179.907 177.584 0.096 0.000 1.191 315 A CA 1.597 53.697 52.037 0.106 0.000 0.623 315 A CB -0.709 18.325 19.000 0.056 0.000 0.826 315 A HN 0.653 nan 8.150 nan 0.000 0.444 316 R N -0.564 119.956 120.500 0.033 0.000 2.081 316 R HA -0.039 4.300 4.340 -0.001 0.000 0.235 316 R C 2.086 178.387 176.300 0.001 0.000 1.131 316 R CA 1.426 57.539 56.100 0.021 0.000 0.960 316 R CB -0.533 29.768 30.300 0.002 0.000 0.856 316 R HN 0.514 nan 8.270 nan 0.000 0.436 317 L N -0.834 120.353 121.223 -0.060 0.000 2.056 317 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 317 L C 2.154 178.971 176.870 -0.089 0.000 1.078 317 L CA 1.191 55.952 54.840 -0.132 0.000 0.749 317 L CB -0.450 41.446 42.059 -0.271 0.000 0.901 317 L HN 0.142 nan 8.230 nan 0.000 0.433 318 Y N 0.744 121.058 120.300 0.024 0.000 2.314 318 Y HA -0.183 4.366 4.550 -0.001 0.000 0.293 318 Y C 2.939 178.879 175.900 0.067 0.000 1.129 318 Y CA 1.247 59.386 58.100 0.066 0.000 1.201 318 Y CB -0.942 37.654 38.460 0.227 0.000 0.999 318 Y HN 0.281 nan 8.280 nan 0.000 0.541 319 E N 0.715 121.046 120.200 0.219 0.000 2.110 319 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 319 E C 2.233 178.884 176.600 0.085 0.000 0.988 319 E CA 2.194 58.680 56.400 0.144 0.000 0.804 319 E CB -0.912 28.851 29.700 0.105 0.000 0.745 319 E HN 0.548 nan 8.360 nan 0.000 0.458 320 K N 0.204 120.637 120.400 0.055 0.000 2.021 320 K HA 0.024 4.343 4.320 -0.001 0.000 0.205 320 K C 2.192 178.797 176.600 0.008 0.000 1.047 320 K CA 1.448 57.747 56.287 0.020 0.000 0.943 320 K CB -0.649 31.849 32.500 -0.002 0.000 0.725 320 K HN 0.541 nan 8.250 nan 0.000 0.439 321 Q N -0.681 119.124 119.800 0.007 0.000 2.084 321 Q HA -0.048 4.292 4.340 -0.001 0.000 0.202 321 Q C 1.765 177.744 176.000 -0.034 0.000 0.978 321 Q CA 1.891 57.686 55.803 -0.014 0.000 0.844 321 Q CB -0.111 28.619 28.738 -0.013 0.000 0.898 321 Q HN 0.693 nan 8.270 nan 0.000 0.426 322 I N -1.822 118.731 120.570 -0.028 0.000 4.083 322 I HA 0.153 4.322 4.170 -0.001 0.000 0.240 322 I C 0.273 176.379 176.117 -0.019 0.000 1.088 322 I CA 0.260 61.491 61.300 -0.115 0.000 1.651 322 I CB 1.075 38.817 38.000 -0.430 0.000 1.573 322 I HN 0.074 nan 8.210 nan 0.000 0.451 323 S N -0.811 114.929 115.700 0.067 0.000 2.597 323 S HA 0.273 4.742 4.470 -0.001 0.000 0.274 323 S C -0.167 174.524 174.600 0.152 0.000 1.132 323 S CA -0.118 58.140 58.200 0.097 0.000 0.835 323 S CB 0.810 64.057 63.200 0.078 0.000 1.092 323 S HN 0.352 nan 8.310 nan 0.000 0.457 324 D N 0.631 121.098 120.400 0.113 0.000 2.178 324 D HA 0.054 4.693 4.640 -0.001 0.000 0.201 324 D C 2.000 178.373 176.300 0.122 0.000 0.980 324 D CA 2.304 56.372 54.000 0.113 0.000 0.842 324 D CB -0.958 39.893 40.800 0.084 0.000 0.948 324 D HN 1.021 nan 8.370 nan 0.000 0.472 325 K N -0.312 120.158 120.400 0.117 0.000 2.057 325 K HA 0.141 4.461 4.320 -0.001 0.000 0.206 325 K C 1.984 178.652 176.600 0.114 0.000 1.050 325 K CA 1.275 57.629 56.287 0.110 0.000 0.935 325 K CB -1.094 31.448 32.500 0.071 0.000 0.715 325 K HN 0.560 nan 8.250 nan 0.000 0.439 326 F N 1.462 121.399 119.950 -0.021 0.000 2.102 326 F HA -0.027 4.500 4.527 -0.001 0.000 0.298 326 F C 2.639 178.417 175.800 -0.036 0.000 1.105 326 F CA 1.568 59.529 58.000 -0.065 0.000 1.239 326 F CB -0.391 38.546 39.000 -0.106 0.000 0.991 326 F HN 0.253 nan 8.300 nan 0.000 0.474 327 A N 0.167 123.072 122.820 0.142 0.000 1.865 327 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 327 A C 2.123 179.665 177.584 -0.068 0.000 1.191 327 A CA 1.831 53.904 52.037 0.060 0.000 0.623 327 A CB -0.929 18.180 19.000 0.183 0.000 0.826 327 A HN 0.518 nan 8.150 nan 0.000 0.444 328 Q N -0.934 118.869 119.800 0.005 0.000 2.170 328 Q HA -0.203 4.136 4.340 -0.001 0.000 0.203 328 Q C 1.881 177.826 176.000 -0.091 0.000 0.976 328 Q CA 2.021 57.822 55.803 -0.004 0.000 0.858 328 Q CB -0.619 28.180 28.738 0.101 0.000 0.907 328 Q HN 0.886 nan 8.270 nan 0.000 0.433 329 H N 0.065 119.010 119.070 -0.209 0.000 2.326 329 H HA -0.085 4.471 4.556 -0.001 0.000 0.301 329 H C 1.838 176.955 175.328 -0.351 0.000 1.081 329 H CA 1.390 57.280 56.048 -0.263 0.000 1.334 329 H CB -0.155 29.421 29.762 -0.309 0.000 1.385 329 H HN 0.107 nan 8.280 nan 0.000 0.504 330 L N -0.295 120.692 121.223 -0.393 0.000 2.017 330 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 330 L C 1.726 178.430 176.870 -0.276 0.000 1.073 330 L CA 1.311 55.902 54.840 -0.414 0.000 0.745 330 L CB -0.576 41.129 42.059 -0.589 0.000 0.894 330 L HN 0.212 nan 8.230 nan 0.000 0.432 331 L N 0.285 121.333 121.223 -0.292 0.000 2.265 331 L HA 0.113 4.452 4.340 -0.001 0.000 0.215 331 L C 1.630 178.272 176.870 -0.380 0.000 1.117 331 L CA 1.369 55.997 54.840 -0.352 0.000 0.782 331 L CB -1.105 40.636 42.059 -0.531 0.000 0.914 331 L HN 0.544 nan 8.230 nan 0.000 0.441 332 G N -1.838 106.767 108.800 -0.326 0.000 2.167 332 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.194 332 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.194 332 G C 0.194 175.047 174.900 -0.079 0.000 1.027 332 G CA 0.011 44.986 45.100 -0.208 0.000 0.717 332 G HN 0.483 nan 8.290 nan 0.000 0.501 333 H N -0.361 118.640 119.070 -0.114 0.000 2.850 333 H HA 0.896 5.451 4.556 -0.001 0.000 0.297 333 H C 0.547 175.812 175.328 -0.104 0.000 1.508 333 H CA -0.175 55.824 56.048 -0.081 0.000 1.513 333 H CB 1.381 31.118 29.762 -0.042 0.000 1.803 333 H HN 0.785 nan 8.280 nan 0.000 0.830 343 R N 1.378 122.010 120.500 0.221 0.000 2.540 343 R HA 0.155 4.494 4.340 -0.001 0.000 0.317 343 R C -0.126 176.350 176.300 0.292 0.000 1.233 343 R CA 0.147 56.358 56.100 0.184 0.000 1.003 343 R CB -0.612 29.748 30.300 0.100 0.000 1.034 343 R HN 0.544 nan 8.270 nan 0.000 0.483 344 D N 2.454 122.995 120.400 0.234 0.000 2.339 344 D HA 0.024 4.663 4.640 -0.001 0.000 0.256 344 D C -0.366 176.046 176.300 0.185 0.000 1.214 344 D CA -0.058 54.081 54.000 0.232 0.000 0.877 344 D CB 0.849 41.742 40.800 0.154 0.000 1.111 344 D HN 0.737 nan 8.370 nan 0.000 0.478 345 D N 2.258 122.806 120.400 0.247 0.000 2.446 345 D HA 0.062 4.702 4.640 -0.001 0.000 0.288 345 D C 0.179 176.539 176.300 0.101 0.000 1.195 345 D CA -0.428 53.652 54.000 0.133 0.000 1.095 345 D CB 0.180 41.044 40.800 0.106 0.000 1.153 345 D HN 0.197 nan 8.370 nan 0.000 0.568 346 R N -0.304 120.237 120.500 0.068 0.000 4.045 346 R HA 0.373 4.712 4.340 -0.001 0.000 0.174 346 R C 0.665 177.002 176.300 0.061 0.000 1.805 346 R CA 0.568 56.698 56.100 0.050 0.000 1.368 346 R CB -0.831 29.486 30.300 0.028 0.000 1.362 346 R HN 0.708 nan 8.270 nan 0.000 0.777 347 G N 1.010 109.850 108.800 0.067 0.000 2.784 347 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.204 347 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.204 347 G C 0.101 175.035 174.900 0.056 0.000 1.300 347 G CA -0.714 44.417 45.100 0.052 0.000 0.863 347 G HN 0.434 nan 8.290 nan 0.000 0.541 348 R N 1.755 122.302 120.500 0.078 0.000 2.490 348 R HA 0.516 4.856 4.340 -0.001 0.000 0.280 348 R C -0.109 176.226 176.300 0.058 0.000 1.077 348 R CA -0.075 56.033 56.100 0.013 0.000 1.065 348 R CB 1.118 31.394 30.300 -0.039 0.000 1.003 348 R HN 0.484 nan 8.270 nan 0.000 0.470 349 E N 2.396 122.564 120.200 -0.054 0.000 2.175 349 E HA 0.155 4.504 4.350 -0.001 0.000 0.278 349 E C -1.280 175.259 176.600 -0.102 0.000 0.969 349 E CA -0.629 55.811 56.400 0.066 0.000 0.796 349 E CB 0.772 30.549 29.700 0.128 0.000 1.104 349 E HN 0.341 nan 8.360 nan 0.000 0.395 350 W N 2.712 124.054 121.300 0.070 0.000 2.606 350 W HA 0.259 4.918 4.660 -0.001 0.000 0.332 350 W C -0.530 175.872 176.519 -0.196 0.000 1.052 350 W CA -0.689 56.650 57.345 -0.010 0.000 1.223 350 W CB 1.285 30.808 29.460 0.105 0.000 1.383 350 W HN 0.446 nan 8.180 nan 0.000 0.524 351 D N 2.425 122.745 120.400 -0.134 0.000 2.339 351 D HA 0.136 4.775 4.640 -0.001 0.000 0.241 351 D C -0.611 175.576 176.300 -0.189 0.000 1.183 351 D CA -0.376 53.344 54.000 -0.466 0.000 0.859 351 D CB 0.644 41.157 40.800 -0.479 0.000 1.067 351 D HN 0.066 nan 8.370 nan 0.000 0.484 352 K N 4.223 124.519 120.400 -0.175 0.000 2.339 352 K HA 0.236 4.555 4.320 -0.001 0.000 0.286 352 K C -0.369 176.228 176.600 -0.004 0.000 1.050 352 K CA -0.483 55.750 56.287 -0.090 0.000 0.956 352 K CB 0.388 32.830 32.500 -0.096 0.000 0.990 352 K HN 0.424 nan 8.250 nan 0.000 0.475 353 I N 4.302 124.907 120.570 0.060 0.000 2.395 353 I HA 0.182 4.351 4.170 -0.001 0.000 0.289 353 I C 0.482 176.684 176.117 0.141 0.000 1.023 353 I CA -0.048 61.282 61.300 0.049 0.000 1.350 353 I CB 1.062 39.037 38.000 -0.043 0.000 1.409 353 I HN 0.711 nan 8.210 nan 0.000 0.507 354 E N 6.010 126.282 120.200 0.120 0.000 2.281 354 E HA 0.677 5.027 4.350 -0.001 0.000 0.262 354 E C 0.074 176.784 176.600 0.184 0.000 0.933 354 E CA -0.856 55.629 56.400 0.141 0.000 0.809 354 E CB 2.705 32.453 29.700 0.080 0.000 1.242 354 E HN 0.562 nan 8.360 nan 0.000 0.418 355 I N 0.000 120.622 120.570 0.087 0.000 2.984 355 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 355 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 355 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 355 I HN 0.000 nan 8.210 nan 0.000 0.494