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 1upv_1_A DATA FIRST_RESID 219 DATA SEQUENCE QLTAAQELMI QQLVAAQLQX XXXXXXXXXX VTPWPLGADP QSRDARQQRF DATA SEQUENCE AHFTELAIIS VQEIVDFAKQ VPGFLQLGRE DQIALLKAST IEIMLLETAR DATA SEQUENCE RYNHETECIT FLKDFTYSKD DFHRAGLQVE FINPIFEFSR AMRRLGLDDA DATA SEQUENCE EYALLIAINI FSADRPNVQE PGRVEALQQP YVEALLSYTR IKRPQDQLRF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD VHE 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 219 Q HA 0.000 nan 4.340 nan 0.000 0.214 219 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 219 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 219 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 220 L N 2.261 123.488 121.223 0.007 0.000 2.453 220 L HA 0.206 4.547 4.340 0.002 0.000 0.272 220 L C 1.021 177.905 176.870 0.024 0.000 1.182 220 L CA 0.152 55.011 54.840 0.031 0.000 0.858 220 L CB 0.433 42.533 42.059 0.068 0.000 1.120 220 L HN 0.757 nan 8.230 nan 0.000 0.474 221 T N -0.177 114.389 114.554 0.020 0.000 2.766 221 T HA 0.265 4.616 4.350 0.002 0.000 0.295 221 T C 1.232 175.943 174.700 0.019 0.000 1.024 221 T CA -0.172 61.935 62.100 0.012 0.000 1.018 221 T CB 1.258 70.127 68.868 0.003 0.000 1.002 221 T HN 0.646 nan 8.240 nan 0.000 0.532 222 A N 1.097 123.924 122.820 0.013 0.000 1.883 222 A HA 0.140 4.461 4.320 0.002 0.000 0.217 222 A C 2.718 180.312 177.584 0.015 0.000 1.186 222 A CA 2.032 54.078 52.037 0.015 0.000 0.624 222 A CB -1.649 17.356 19.000 0.010 0.000 0.822 222 A HN 1.290 nan 8.150 nan 0.000 0.444 223 A N -0.724 122.099 122.820 0.005 0.000 1.908 223 A HA -0.262 4.059 4.320 0.002 0.000 0.218 223 A C 2.140 179.726 177.584 0.003 0.000 1.181 223 A CA 1.872 53.906 52.037 -0.004 0.000 0.627 223 A CB -0.619 18.368 19.000 -0.022 0.000 0.818 223 A HN 0.682 nan 8.150 nan 0.000 0.445 224 Q N -1.270 118.538 119.800 0.014 0.000 2.083 224 Q HA -0.077 4.264 4.340 0.002 0.000 0.198 224 Q C 2.409 178.449 176.000 0.068 0.000 0.969 224 Q CA 1.681 57.506 55.803 0.037 0.000 0.838 224 Q CB -0.388 28.379 28.738 0.049 0.000 0.900 224 Q HN 0.834 nan 8.270 nan 0.000 0.436 225 E N 1.233 121.471 120.200 0.065 0.000 2.058 225 E HA -0.205 4.146 4.350 0.002 0.000 0.194 225 E C 1.796 178.437 176.600 0.069 0.000 0.997 225 E CA 1.452 57.898 56.400 0.076 0.000 0.801 225 E CB -0.916 28.821 29.700 0.060 0.000 0.746 225 E HN 0.238 nan 8.360 nan 0.000 0.450 226 L N 0.487 121.741 121.223 0.052 0.000 1.989 226 L HA -0.129 4.212 4.340 0.002 0.000 0.211 226 L C 2.871 179.781 176.870 0.067 0.000 1.071 226 L CA 3.166 58.036 54.840 0.049 0.000 0.749 226 L CB -0.495 41.584 42.059 0.033 0.000 0.890 226 L HN 0.673 nan 8.230 nan 0.000 0.431 227 M N -2.182 117.459 119.600 0.069 0.000 2.159 227 M HA -0.173 4.308 4.480 0.002 0.000 0.263 227 M C 2.168 178.573 176.300 0.176 0.000 1.063 227 M CA 2.080 57.450 55.300 0.118 0.000 1.110 227 M CB -0.758 31.875 32.600 0.056 0.000 1.374 227 M HN 0.218 nan 8.290 nan 0.000 0.411 228 I N 0.710 121.362 120.570 0.136 0.000 2.163 228 I HA -0.248 3.923 4.170 0.002 0.000 0.240 228 I C 2.797 178.971 176.117 0.095 0.000 1.081 228 I CA 1.554 62.924 61.300 0.116 0.000 1.353 228 I CB -0.624 37.425 38.000 0.081 0.000 1.054 228 I HN 0.442 nan 8.210 nan 0.000 0.407 229 Q N 0.262 120.113 119.800 0.084 0.000 2.133 229 Q HA -0.329 4.012 4.340 0.002 0.000 0.208 229 Q C 2.298 178.341 176.000 0.071 0.000 0.991 229 Q CA 1.996 57.842 55.803 0.071 0.000 0.867 229 Q CB -0.138 28.637 28.738 0.062 0.000 0.911 229 Q HN 0.527 nan 8.270 nan 0.000 0.417 230 Q N -0.127 119.720 119.800 0.078 0.000 2.050 230 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 230 Q C 2.135 178.174 176.000 0.066 0.000 0.980 230 Q CA 1.206 57.049 55.803 0.066 0.000 0.840 230 Q CB -0.031 28.753 28.738 0.075 0.000 0.898 230 Q HN 0.389 nan 8.270 nan 0.000 0.424 231 L N -0.523 120.761 121.223 0.102 0.000 2.027 231 L HA -0.176 4.165 4.340 0.002 0.000 0.206 231 L C 2.347 179.320 176.870 0.172 0.000 1.074 231 L CA 0.743 55.663 54.840 0.134 0.000 0.745 231 L CB -0.628 41.527 42.059 0.161 0.000 0.898 231 L HN 0.098 nan 8.230 nan 0.000 0.433 232 V N 0.421 120.403 119.914 0.114 0.000 2.332 232 V HA -0.341 3.779 4.120 0.002 0.000 0.248 232 V C 2.801 178.944 176.094 0.082 0.000 1.055 232 V CA 1.998 64.350 62.300 0.087 0.000 1.038 232 V CB -0.998 30.862 31.823 0.061 0.000 0.651 232 V HN 0.502 nan 8.190 nan 0.000 0.450 233 A N -0.111 122.752 122.820 0.072 0.000 1.873 233 A HA -0.086 4.235 4.320 0.002 0.000 0.215 233 A C 2.438 180.062 177.584 0.068 0.000 1.186 233 A CA 2.018 54.089 52.037 0.057 0.000 0.616 233 A CB -0.841 18.184 19.000 0.042 0.000 0.823 233 A HN 0.586 nan 8.150 nan 0.000 0.442 234 A N -0.700 122.168 122.820 0.081 0.000 1.940 234 A HA -0.225 4.096 4.320 0.002 0.000 0.219 234 A C 2.154 179.883 177.584 0.242 0.000 1.176 234 A CA 2.096 54.184 52.037 0.086 0.000 0.631 234 A CB -0.548 18.404 19.000 -0.079 0.000 0.814 234 A HN 0.645 nan 8.150 nan 0.000 0.446 235 Q N -0.565 119.409 119.800 0.290 0.000 2.050 235 Q HA -0.117 4.223 4.340 0.002 0.000 0.202 235 Q C 1.975 178.006 176.000 0.052 0.000 0.980 235 Q CA 1.485 57.383 55.803 0.158 0.000 0.840 235 Q CB -0.295 28.471 28.738 0.046 0.000 0.898 235 Q HN 0.522 nan 8.270 nan 0.000 0.424 236 L N -0.617 120.633 121.223 0.045 0.000 1.989 236 L HA -0.176 4.165 4.340 0.002 0.000 0.211 236 L C 1.118 177.999 176.870 0.018 0.000 1.071 236 L CA 2.414 57.264 54.840 0.016 0.000 0.749 236 L CB -1.010 41.061 42.059 0.019 0.000 0.890 236 L HN 0.670 nan 8.230 nan 0.000 0.431 250 T N 7.338 121.912 114.554 0.034 0.000 2.800 250 T HA 0.312 4.663 4.350 0.002 0.000 0.283 250 T C -2.065 172.782 174.700 0.245 0.000 0.999 250 T CA 0.659 62.810 62.100 0.085 0.000 1.176 250 T CB 0.267 69.152 68.868 0.028 0.000 0.973 250 T HN 0.824 nan 8.240 nan 0.000 0.519 251 P HA 0.010 nan 4.420 nan 0.000 0.272 251 P C 0.156 177.518 177.300 0.103 0.000 1.223 251 P CA -0.747 62.480 63.100 0.212 0.000 0.784 251 P CB 0.645 32.419 31.700 0.123 0.000 0.923 252 W N 4.366 125.535 121.300 -0.217 0.000 2.264 252 W HA 0.051 4.711 4.660 0.001 0.000 0.331 252 W C -1.909 174.521 176.519 -0.148 0.000 1.364 252 W CA -1.187 55.967 57.345 -0.319 0.000 1.253 252 W CB 0.148 29.396 29.460 -0.353 0.000 1.215 252 W HN 0.298 nan 8.180 nan 0.000 0.561 253 P HA 0.048 nan 4.420 nan 0.000 0.275 253 P C -0.257 176.990 177.300 -0.089 0.000 1.276 253 P CA 0.140 63.099 63.100 -0.236 0.000 0.782 253 P CB 0.379 31.887 31.700 -0.321 0.000 0.851 254 L N 3.443 124.669 121.223 0.005 0.000 2.500 254 L HA 0.116 4.457 4.340 0.002 0.000 0.272 254 L C 1.505 178.395 176.870 0.033 0.000 1.149 254 L CA 0.848 55.722 54.840 0.056 0.000 0.897 254 L CB -0.443 41.638 42.059 0.036 0.000 1.178 254 L HN 0.799 nan 8.230 nan 0.000 0.473 255 G N 3.118 111.955 108.800 0.061 0.000 2.166 255 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 255 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 255 G C 0.497 175.409 174.900 0.019 0.000 0.986 255 G CA 0.269 45.394 45.100 0.041 0.000 0.683 255 G HN 0.962 nan 8.290 nan 0.000 0.527 256 A N -0.205 122.614 122.820 -0.001 0.000 2.445 256 A HA 0.473 4.794 4.320 0.002 0.000 0.242 256 A C 0.676 178.255 177.584 -0.008 0.000 1.075 256 A CA 0.285 52.306 52.037 -0.025 0.000 0.777 256 A CB 0.314 19.270 19.000 -0.074 0.000 1.013 256 A HN 0.422 nan 8.150 nan 0.000 0.493 257 D N 1.677 122.071 120.400 -0.009 0.000 2.525 257 D HA 0.023 4.664 4.640 0.002 0.000 0.235 257 D C -1.298 175.004 176.300 0.004 0.000 1.137 257 D CA -0.774 53.227 54.000 0.002 0.000 0.868 257 D CB 0.890 41.688 40.800 -0.003 0.000 1.180 257 D HN 0.181 nan 8.370 nan 0.000 0.465 258 P HA -0.154 nan 4.420 nan 0.000 0.216 258 P C 0.845 178.155 177.300 0.016 0.000 1.150 258 P CA 1.437 64.563 63.100 0.042 0.000 0.843 258 P CB 0.208 31.949 31.700 0.070 0.000 0.787 259 Q N -0.929 118.876 119.800 0.009 0.000 2.432 259 Q HA 0.047 4.388 4.340 0.002 0.000 0.205 259 Q C 0.818 176.806 176.000 -0.020 0.000 0.945 259 Q CA 0.050 55.851 55.803 -0.004 0.000 0.924 259 Q CB -0.192 28.547 28.738 0.002 0.000 1.016 259 Q HN 0.110 nan 8.270 nan 0.000 0.503 260 S N 0.826 116.511 115.700 -0.025 0.000 2.544 260 S HA -0.014 4.457 4.470 0.002 0.000 0.290 260 S C 1.124 175.697 174.600 -0.046 0.000 1.276 260 S CA -0.305 57.873 58.200 -0.035 0.000 1.075 260 S CB 0.559 63.733 63.200 -0.042 0.000 0.849 260 S HN 0.235 nan 8.310 nan 0.000 0.494 261 R N 3.305 123.780 120.500 -0.041 0.000 2.092 261 R HA -0.074 4.267 4.340 0.002 0.000 0.231 261 R C 1.205 177.477 176.300 -0.048 0.000 1.119 261 R CA 1.694 57.767 56.100 -0.045 0.000 0.970 261 R CB -0.604 29.672 30.300 -0.039 0.000 0.864 261 R HN 0.694 nan 8.270 nan 0.000 0.440 262 D N 0.785 121.157 120.400 -0.046 0.000 2.092 262 D HA -0.139 4.502 4.640 0.002 0.000 0.193 262 D C 1.810 178.065 176.300 -0.075 0.000 0.994 262 D CA 1.783 55.753 54.000 -0.050 0.000 0.828 262 D CB -0.255 40.517 40.800 -0.047 0.000 0.963 262 D HN 0.201 nan 8.370 nan 0.000 0.450 263 A N 0.611 123.374 122.820 -0.095 0.000 1.930 263 A HA -0.149 4.172 4.320 0.002 0.000 0.217 263 A C 2.106 179.579 177.584 -0.185 0.000 1.175 263 A CA 1.144 53.087 52.037 -0.158 0.000 0.627 263 A CB -0.356 18.552 19.000 -0.155 0.000 0.815 263 A HN 0.112 nan 8.150 nan 0.000 0.443 264 R N -0.959 119.472 120.500 -0.115 0.000 2.073 264 R HA -0.187 4.154 4.340 0.002 0.000 0.234 264 R C 2.442 178.723 176.300 -0.031 0.000 1.134 264 R CA 1.582 57.633 56.100 -0.083 0.000 0.952 264 R CB -0.368 29.896 30.300 -0.059 0.000 0.850 264 R HN 0.575 nan 8.270 nan 0.000 0.433 265 Q N 1.469 121.259 119.800 -0.017 0.000 2.096 265 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 265 Q C 1.923 177.956 176.000 0.056 0.000 0.982 265 Q CA 1.894 57.736 55.803 0.065 0.000 0.850 265 Q CB -0.105 28.653 28.738 0.033 0.000 0.901 265 Q HN 0.417 nan 8.270 nan 0.000 0.422 266 Q N -0.658 119.099 119.800 -0.072 0.000 2.119 266 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 266 Q C 2.214 178.067 176.000 -0.245 0.000 0.972 266 Q CA 1.272 56.992 55.803 -0.138 0.000 0.847 266 Q CB -0.107 28.519 28.738 -0.187 0.000 0.903 266 Q HN 0.355 nan 8.270 nan 0.000 0.433 267 R N -0.102 120.151 120.500 -0.411 0.000 2.081 267 R HA -0.150 4.191 4.340 0.002 0.000 0.235 267 R C 2.141 178.336 176.300 -0.175 0.000 1.131 267 R CA 1.384 57.072 56.100 -0.686 0.000 0.960 267 R CB -0.409 29.395 30.300 -0.827 0.000 0.856 267 R HN 0.214 nan 8.270 nan 0.000 0.436 268 F N 1.693 121.606 119.950 -0.061 0.000 2.102 268 F HA -0.132 4.396 4.527 0.002 0.000 0.298 268 F C 2.286 178.145 175.800 0.099 0.000 1.105 268 F CA 1.255 59.329 58.000 0.123 0.000 1.239 268 F CB -0.625 38.420 39.000 0.074 0.000 0.991 268 F HN -0.025 nan 8.300 nan 0.000 0.474 269 A N -0.545 122.164 122.820 -0.185 0.000 1.908 269 A HA -0.300 4.021 4.320 0.002 0.000 0.218 269 A C 2.123 179.589 177.584 -0.197 0.000 1.181 269 A CA 2.066 53.941 52.037 -0.270 0.000 0.627 269 A CB -1.548 17.385 19.000 -0.112 0.000 0.818 269 A HN 0.710 nan 8.150 nan 0.000 0.445 270 H N -1.500 117.425 119.070 -0.242 0.000 2.319 270 H HA -0.148 4.408 4.556 0.001 0.000 0.299 270 H C 1.728 176.905 175.328 -0.252 0.000 1.092 270 H CA 2.318 58.225 56.048 -0.235 0.000 1.302 270 H CB -0.378 29.247 29.762 -0.229 0.000 1.373 270 H HN 0.499 nan 8.280 nan 0.000 0.497 271 F N -0.378 119.555 119.950 -0.028 0.000 2.102 271 F HA -0.237 4.291 4.527 0.002 0.000 0.298 271 F C 2.880 178.574 175.800 -0.176 0.000 1.105 271 F CA 1.344 59.279 58.000 -0.109 0.000 1.239 271 F CB -0.668 38.384 39.000 0.086 0.000 0.991 271 F HN 0.183 nan 8.300 nan 0.000 0.474 272 T N -0.260 114.257 114.554 -0.062 0.000 2.653 272 T HA -0.257 4.094 4.350 0.002 0.000 0.268 272 T C 1.679 176.309 174.700 -0.116 0.000 1.035 272 T CA 2.012 64.027 62.100 -0.142 0.000 1.154 272 T CB -0.307 68.316 68.868 -0.408 0.000 0.862 272 T HN 0.342 nan 8.240 nan 0.000 0.441 273 E N 0.215 120.301 120.200 -0.190 0.000 2.152 273 E HA 0.018 4.369 4.350 0.002 0.000 0.192 273 E C 2.289 178.750 176.600 -0.231 0.000 0.983 273 E CA 0.638 56.923 56.400 -0.191 0.000 0.818 273 E CB -0.130 29.448 29.700 -0.203 0.000 0.758 273 E HN 0.442 nan 8.360 nan 0.000 0.467 274 L N 0.588 121.589 121.223 -0.370 0.000 2.056 274 L HA -0.144 4.197 4.340 0.002 0.000 0.207 274 L C 2.627 179.401 176.870 -0.160 0.000 1.078 274 L CA 0.956 55.471 54.840 -0.542 0.000 0.749 274 L CB -0.587 40.909 42.059 -0.939 0.000 0.901 274 L HN 0.155 nan 8.230 nan 0.000 0.433 275 A N 0.500 123.306 122.820 -0.024 0.000 1.908 275 A HA -0.197 4.124 4.320 0.002 0.000 0.218 275 A C 2.218 179.859 177.584 0.096 0.000 1.181 275 A CA 1.581 53.701 52.037 0.138 0.000 0.627 275 A CB -0.671 18.494 19.000 0.274 0.000 0.818 275 A HN 0.357 nan 8.150 nan 0.000 0.445 276 I N -0.404 120.176 120.570 0.016 0.000 2.286 276 I HA -0.256 3.915 4.170 0.002 0.000 0.248 276 I C 2.252 178.373 176.117 0.007 0.000 1.115 276 I CA 1.184 62.474 61.300 -0.018 0.000 1.392 276 I CB -0.280 37.692 38.000 -0.048 0.000 1.065 276 I HN 0.327 nan 8.210 nan 0.000 0.418 277 I N -0.077 120.514 120.570 0.034 0.000 2.179 277 I HA -0.295 3.876 4.170 0.002 0.000 0.242 277 I C 2.615 178.793 176.117 0.101 0.000 1.088 277 I CA 1.299 62.647 61.300 0.081 0.000 1.357 277 I CB -0.338 37.765 38.000 0.172 0.000 1.051 277 I HN 0.132 nan 8.210 nan 0.000 0.409 278 S N 0.345 116.139 115.700 0.156 0.000 2.368 278 S HA -0.174 4.297 4.470 0.002 0.000 0.225 278 S C 2.150 176.785 174.600 0.059 0.000 1.030 278 S CA 1.528 59.804 58.200 0.128 0.000 0.999 278 S CB -0.436 62.880 63.200 0.194 0.000 0.844 278 S HN 0.510 nan 8.310 nan 0.000 0.459 279 V N 0.938 120.878 119.914 0.043 0.000 2.343 279 V HA -0.227 3.894 4.120 0.002 0.000 0.247 279 V C 1.952 178.038 176.094 -0.013 0.000 1.051 279 V CA 1.950 64.248 62.300 -0.004 0.000 1.036 279 V CB -0.897 30.881 31.823 -0.075 0.000 0.654 279 V HN 0.402 nan 8.190 nan 0.000 0.451 280 Q N 0.008 119.803 119.800 -0.008 0.000 2.096 280 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 280 Q C 2.356 178.356 176.000 -0.000 0.000 0.982 280 Q CA 2.536 58.334 55.803 -0.007 0.000 0.850 280 Q CB -0.239 28.497 28.738 -0.004 0.000 0.901 280 Q HN 0.789 nan 8.270 nan 0.000 0.422 281 E N 0.088 120.290 120.200 0.003 0.000 2.058 281 E HA -0.204 4.146 4.350 0.002 0.000 0.194 281 E C 1.925 178.532 176.600 0.013 0.000 0.997 281 E CA 1.111 57.512 56.400 0.000 0.000 0.801 281 E CB -0.104 29.582 29.700 -0.023 0.000 0.746 281 E HN 0.376 nan 8.360 nan 0.000 0.450 282 I N 0.460 121.026 120.570 -0.007 0.000 2.179 282 I HA -0.268 3.903 4.170 0.002 0.000 0.242 282 I C 2.354 178.468 176.117 -0.005 0.000 1.088 282 I CA 0.764 62.059 61.300 -0.008 0.000 1.357 282 I CB -0.231 37.751 38.000 -0.030 0.000 1.051 282 I HN -0.009 nan 8.210 nan 0.000 0.409 283 V N 0.639 120.538 119.914 -0.025 0.000 2.287 283 V HA -0.316 3.804 4.120 0.002 0.000 0.248 283 V C 2.039 178.104 176.094 -0.048 0.000 1.053 283 V CA 2.069 64.343 62.300 -0.044 0.000 1.027 283 V CB -0.658 31.157 31.823 -0.014 0.000 0.646 283 V HN 0.435 nan 8.190 nan 0.000 0.447 284 D N -0.923 119.472 120.400 -0.008 0.000 2.219 284 D HA -0.135 4.506 4.640 0.002 0.000 0.205 284 D C 1.896 178.191 176.300 -0.008 0.000 0.970 284 D CA 1.142 55.139 54.000 -0.005 0.000 0.851 284 D CB -0.076 40.730 40.800 0.011 0.000 0.943 284 D HN 0.496 nan 8.370 nan 0.000 0.488 285 F N 2.153 122.025 119.950 -0.131 0.000 2.060 285 F HA -0.103 4.425 4.527 0.002 0.000 0.295 285 F C 2.341 178.001 175.800 -0.233 0.000 1.120 285 F CA 1.610 59.517 58.000 -0.155 0.000 1.205 285 F CB -0.395 38.511 39.000 -0.156 0.000 0.986 285 F HN -0.084 nan 8.300 nan 0.000 0.470 286 A N 0.868 123.486 122.820 -0.336 0.000 1.927 286 A HA -0.283 4.038 4.320 0.002 0.000 0.220 286 A C 2.253 179.427 177.584 -0.683 0.000 1.185 286 A CA 2.172 53.743 52.037 -0.776 0.000 0.639 286 A CB -0.908 17.440 19.000 -1.086 0.000 0.820 286 A HN 0.497 nan 8.150 nan 0.000 0.451 287 K N -0.783 119.416 120.400 -0.336 0.000 2.211 287 K HA -0.186 4.134 4.320 0.002 0.000 0.204 287 K C 1.994 178.547 176.600 -0.078 0.000 1.047 287 K CA 1.643 57.891 56.287 -0.066 0.000 0.935 287 K CB -0.159 32.334 32.500 -0.012 0.000 0.728 287 K HN 0.685 nan 8.250 nan 0.000 0.452 288 Q N 0.313 119.984 119.800 -0.216 0.000 2.398 288 Q HA 0.042 4.383 4.340 0.002 0.000 0.204 288 Q C 0.010 175.884 176.000 -0.209 0.000 0.932 288 Q CA -0.042 55.646 55.803 -0.191 0.000 0.916 288 Q CB 0.641 29.249 28.738 -0.218 0.000 1.024 288 Q HN -0.015 nan 8.270 nan 0.000 0.504 289 V N 3.813 123.535 119.914 -0.320 0.000 2.479 289 V HA 0.075 4.195 4.120 0.002 0.000 0.281 289 V C -2.162 174.011 176.094 0.131 0.000 1.031 289 V CA -1.357 60.838 62.300 -0.176 0.000 1.038 289 V CB 0.216 31.831 31.823 -0.346 0.000 0.981 289 V HN 0.081 nan 8.190 nan 0.000 0.478 290 P HA 0.257 nan 4.420 nan 0.000 0.263 290 P C 1.000 178.461 177.300 0.268 0.000 1.195 290 P CA 1.270 64.487 63.100 0.195 0.000 0.762 290 P CB 0.669 32.464 31.700 0.158 0.000 0.799 291 G N 2.692 111.614 108.800 0.204 0.000 2.284 291 G HA2 -0.374 3.587 3.960 0.002 0.000 0.230 291 G HA3 -0.374 3.587 3.960 0.002 0.000 0.230 291 G C 0.876 175.930 174.900 0.257 0.000 1.021 291 G CA 0.165 45.362 45.100 0.162 0.000 0.619 291 G HN 0.485 nan 8.290 nan 0.000 0.510 292 F N 1.458 121.588 119.950 0.300 0.000 2.102 292 F HA 0.205 4.733 4.527 0.001 0.000 0.298 292 F C 2.430 178.308 175.800 0.130 0.000 1.105 292 F CA 2.212 60.380 58.000 0.279 0.000 1.239 292 F CB -0.154 38.930 39.000 0.139 0.000 0.991 292 F HN 0.184 nan 8.300 nan 0.000 0.474 293 L N -0.256 121.096 121.223 0.215 0.000 2.551 293 L HA -0.131 4.210 4.340 0.002 0.000 0.228 293 L C 1.680 178.552 176.870 0.003 0.000 1.153 293 L CA 0.560 55.455 54.840 0.093 0.000 0.851 293 L CB -0.417 41.718 42.059 0.127 0.000 0.959 293 L HN 0.216 nan 8.230 nan 0.000 0.451 294 Q N -0.616 119.187 119.800 0.004 0.000 2.398 294 Q HA 0.150 4.491 4.340 0.002 0.000 0.204 294 Q C 0.463 176.431 176.000 -0.053 0.000 0.932 294 Q CA 0.272 56.066 55.803 -0.015 0.000 0.916 294 Q CB 0.160 28.899 28.738 0.002 0.000 1.024 294 Q HN 0.372 nan 8.270 nan 0.000 0.504 295 L N 0.464 121.626 121.223 -0.102 0.000 2.483 295 L HA 0.135 4.476 4.340 0.002 0.000 0.275 295 L C 0.991 177.785 176.870 -0.126 0.000 1.220 295 L CA -0.267 54.495 54.840 -0.130 0.000 0.833 295 L CB 0.099 42.028 42.059 -0.217 0.000 1.102 295 L HN 0.185 nan 8.230 nan 0.000 0.490 296 G N 1.019 109.765 108.800 -0.089 0.000 2.474 296 G HA2 -0.047 3.914 3.960 0.002 0.000 0.233 296 G HA3 -0.047 3.914 3.960 0.002 0.000 0.233 296 G C 0.829 175.676 174.900 -0.088 0.000 1.278 296 G CA -0.229 44.830 45.100 -0.069 0.000 0.861 296 G HN 0.829 nan 8.290 nan 0.000 0.567 297 R N 0.320 120.784 120.500 -0.060 0.000 2.105 297 R HA -0.107 4.233 4.340 0.002 0.000 0.239 297 R C 2.211 178.487 176.300 -0.041 0.000 1.135 297 R CA 1.817 57.887 56.100 -0.050 0.000 0.967 297 R CB -0.069 30.217 30.300 -0.024 0.000 0.861 297 R HN 0.786 nan 8.270 nan 0.000 0.442 298 E N -0.272 119.910 120.200 -0.031 0.000 2.208 298 E HA -0.139 4.212 4.350 0.002 0.000 0.193 298 E C 1.224 177.815 176.600 -0.015 0.000 0.988 298 E CA 0.837 57.228 56.400 -0.014 0.000 0.828 298 E CB 0.073 29.770 29.700 -0.006 0.000 0.763 298 E HN 0.350 nan 8.360 nan 0.000 0.478 299 D N 0.878 121.254 120.400 -0.041 0.000 2.149 299 D HA -0.098 4.543 4.640 0.002 0.000 0.201 299 D C 1.909 178.166 176.300 -0.073 0.000 0.972 299 D CA 0.766 54.741 54.000 -0.041 0.000 0.835 299 D CB -0.035 40.735 40.800 -0.051 0.000 0.966 299 D HN 0.153 nan 8.370 nan 0.000 0.476 300 Q N -0.003 119.691 119.800 -0.178 0.000 2.061 300 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 300 Q C 2.344 178.408 176.000 0.107 0.000 0.984 300 Q CA 1.011 56.671 55.803 -0.238 0.000 0.846 300 Q CB -0.095 28.465 28.738 -0.296 0.000 0.902 300 Q HN 0.349 nan 8.270 nan 0.000 0.421 301 I N 0.522 121.128 120.570 0.060 0.000 2.226 301 I HA -0.273 3.898 4.170 0.002 0.000 0.245 301 I C 2.435 178.599 176.117 0.079 0.000 1.100 301 I CA 0.981 62.326 61.300 0.075 0.000 1.374 301 I CB -0.416 37.608 38.000 0.040 0.000 1.057 301 I HN 0.163 nan 8.210 nan 0.000 0.413 302 A N 0.988 123.847 122.820 0.065 0.000 1.877 302 A HA -0.151 4.170 4.320 0.002 0.000 0.216 302 A C 2.316 179.959 177.584 0.098 0.000 1.186 302 A CA 1.447 53.526 52.037 0.071 0.000 0.620 302 A CB -0.870 18.163 19.000 0.056 0.000 0.822 302 A HN 0.373 nan 8.150 nan 0.000 0.443 303 L N -0.849 120.453 121.223 0.131 0.000 2.017 303 L HA -0.169 4.172 4.340 0.002 0.000 0.208 303 L C 2.596 179.559 176.870 0.154 0.000 1.073 303 L CA 1.115 56.058 54.840 0.173 0.000 0.745 303 L CB -0.576 41.654 42.059 0.283 0.000 0.894 303 L HN 0.360 nan 8.230 nan 0.000 0.432 304 L N -0.382 120.949 121.223 0.179 0.000 2.093 304 L HA -0.210 4.131 4.340 0.002 0.000 0.208 304 L C 2.625 179.537 176.870 0.070 0.000 1.085 304 L CA 1.182 56.086 54.840 0.106 0.000 0.755 304 L CB -0.320 41.807 42.059 0.114 0.000 0.904 304 L HN 0.186 nan 8.230 nan 0.000 0.435 305 K N -0.180 120.263 120.400 0.071 0.000 2.057 305 K HA -0.161 4.160 4.320 0.002 0.000 0.207 305 K C 2.118 178.789 176.600 0.119 0.000 1.049 305 K CA 1.478 57.801 56.287 0.061 0.000 0.931 305 K CB -0.140 32.395 32.500 0.059 0.000 0.714 305 K HN 0.307 nan 8.250 nan 0.000 0.440 306 A N 0.148 123.034 122.820 0.110 0.000 1.898 306 A HA -0.107 4.214 4.320 0.002 0.000 0.214 306 A C 2.034 179.680 177.584 0.102 0.000 1.183 306 A CA 1.816 53.920 52.037 0.112 0.000 0.622 306 A CB -0.485 18.569 19.000 0.089 0.000 0.824 306 A HN 0.398 nan 8.150 nan 0.000 0.444 307 S N -1.578 114.170 115.700 0.079 0.000 2.501 307 S HA -0.055 4.416 4.470 0.002 0.000 0.220 307 S C 1.731 176.361 174.600 0.050 0.000 0.997 307 S CA 1.295 59.522 58.200 0.045 0.000 0.919 307 S CB -0.793 62.414 63.200 0.013 0.000 0.778 307 S HN 0.402 nan 8.310 nan 0.000 0.523 308 T N 3.089 117.698 114.554 0.092 0.000 2.570 308 T HA -0.142 4.209 4.350 0.002 0.000 0.266 308 T C 1.566 176.356 174.700 0.150 0.000 1.071 308 T CA 1.998 64.169 62.100 0.119 0.000 1.172 308 T CB -0.613 68.338 68.868 0.139 0.000 0.864 308 T HN 0.418 nan 8.240 nan 0.000 0.421 309 I N 1.254 121.953 120.570 0.215 0.000 2.286 309 I HA -0.119 4.052 4.170 0.002 0.000 0.248 309 I C 2.248 178.310 176.117 -0.093 0.000 1.115 309 I CA 1.507 62.809 61.300 0.004 0.000 1.392 309 I CB -0.344 37.502 38.000 -0.256 0.000 1.065 309 I HN 0.353 nan 8.210 nan 0.000 0.418 310 E N 0.183 120.348 120.200 -0.058 0.000 2.106 310 E HA -0.183 4.168 4.350 0.002 0.000 0.192 310 E C 2.309 178.862 176.600 -0.079 0.000 0.984 310 E CA 1.517 57.856 56.400 -0.101 0.000 0.806 310 E CB -0.267 29.392 29.700 -0.067 0.000 0.750 310 E HN 0.510 nan 8.360 nan 0.000 0.458 311 I N 0.933 121.474 120.570 -0.048 0.000 2.315 311 I HA -0.264 3.907 4.170 0.002 0.000 0.248 311 I C 2.538 178.623 176.117 -0.053 0.000 1.117 311 I CA 1.076 62.341 61.300 -0.059 0.000 1.404 311 I CB -0.171 37.777 38.000 -0.086 0.000 1.071 311 I HN 0.105 nan 8.210 nan 0.000 0.419 312 M N -0.059 119.520 119.600 -0.036 0.000 2.108 312 M HA -0.231 4.250 4.480 0.002 0.000 0.261 312 M C 2.315 178.587 176.300 -0.046 0.000 1.066 312 M CA 1.947 57.236 55.300 -0.020 0.000 1.107 312 M CB -0.309 32.295 32.600 0.007 0.000 1.356 312 M HN 0.223 nan 8.290 nan 0.000 0.406 313 L N -0.630 120.528 121.223 -0.109 0.000 2.056 313 L HA -0.212 4.129 4.340 0.002 0.000 0.207 313 L C 2.327 179.215 176.870 0.030 0.000 1.078 313 L CA 0.540 55.286 54.840 -0.157 0.000 0.749 313 L CB -0.498 41.326 42.059 -0.392 0.000 0.901 313 L HN 0.250 nan 8.230 nan 0.000 0.433 314 L N -0.322 120.943 121.223 0.071 0.000 1.989 314 L HA -0.215 4.126 4.340 0.002 0.000 0.211 314 L C 2.667 179.629 176.870 0.153 0.000 1.071 314 L CA 1.769 56.751 54.840 0.237 0.000 0.749 314 L CB -0.954 41.208 42.059 0.172 0.000 0.890 314 L HN 0.227 nan 8.230 nan 0.000 0.431 315 E N -0.902 119.306 120.200 0.012 0.000 2.077 315 E HA -0.160 4.191 4.350 0.002 0.000 0.193 315 E C 2.117 178.696 176.600 -0.036 0.000 0.989 315 E CA 1.549 57.901 56.400 -0.080 0.000 0.800 315 E CB -0.468 29.168 29.700 -0.107 0.000 0.746 315 E HN 0.459 nan 8.360 nan 0.000 0.452 316 T N 1.256 115.820 114.554 0.017 0.000 2.665 316 T HA -0.191 4.160 4.350 0.002 0.000 0.268 316 T C 1.893 176.623 174.700 0.051 0.000 1.035 316 T CA 1.845 63.966 62.100 0.035 0.000 1.151 316 T CB -0.296 68.564 68.868 -0.014 0.000 0.862 316 T HN 0.311 nan 8.240 nan 0.000 0.438 317 A N 1.487 124.365 122.820 0.097 0.000 1.908 317 A HA -0.141 4.180 4.320 0.002 0.000 0.218 317 A C 2.292 179.940 177.584 0.107 0.000 1.181 317 A CA 1.914 54.002 52.037 0.085 0.000 0.627 317 A CB -0.637 18.430 19.000 0.112 0.000 0.818 317 A HN 0.435 nan 8.150 nan 0.000 0.445 318 R N -0.572 119.952 120.500 0.040 0.000 2.105 318 R HA -0.088 4.253 4.340 0.002 0.000 0.239 318 R C 1.923 178.198 176.300 -0.040 0.000 1.135 318 R CA 1.665 57.697 56.100 -0.114 0.000 0.967 318 R CB -0.142 29.804 30.300 -0.590 0.000 0.861 318 R HN 0.484 nan 8.270 nan 0.000 0.442 319 R N -1.116 119.374 120.500 -0.017 0.000 2.334 319 R HA 0.008 4.349 4.340 0.002 0.000 0.216 319 R C -0.273 176.055 176.300 0.046 0.000 0.905 319 R CA -0.295 55.803 56.100 -0.003 0.000 1.064 319 R CB 0.181 30.468 30.300 -0.023 0.000 1.046 319 R HN 0.133 nan 8.270 nan 0.000 0.508 320 Y N 2.016 122.278 120.300 -0.064 0.000 2.526 320 Y HA -0.010 4.541 4.550 0.002 0.000 0.330 320 Y C 0.095 175.899 175.900 -0.160 0.000 1.156 320 Y CA -0.455 57.558 58.100 -0.145 0.000 1.419 320 Y CB 0.278 38.583 38.460 -0.259 0.000 1.250 320 Y HN -0.109 nan 8.280 nan 0.000 0.540 321 N N 5.426 123.664 118.700 -0.770 0.000 2.406 321 N HA 0.029 4.770 4.740 0.002 0.000 0.251 321 N C 0.541 175.583 175.510 -0.781 0.000 1.069 321 N CA 0.077 52.800 53.050 -0.544 0.000 0.947 321 N CB 0.200 38.495 38.487 -0.320 0.000 1.111 321 N HN 0.826 nan 8.380 nan 0.000 0.497 322 H N 2.160 121.071 119.070 -0.265 0.000 2.470 322 H HA -0.016 4.541 4.556 0.001 0.000 0.289 322 H C 0.467 175.766 175.328 -0.048 0.000 1.033 322 H CA 0.957 56.962 56.048 -0.073 0.000 1.331 322 H CB 0.759 30.562 29.762 0.069 0.000 1.414 322 H HN 0.580 nan 8.280 nan 0.000 0.545 323 E N -0.119 120.095 120.200 0.023 0.000 2.072 323 E HA -0.077 4.274 4.350 0.002 0.000 0.190 323 E C 2.148 178.736 176.600 -0.020 0.000 0.982 323 E CA 1.081 57.488 56.400 0.012 0.000 0.803 323 E CB -0.037 29.663 29.700 -0.000 0.000 0.755 323 E HN 0.118 nan 8.360 nan 0.000 0.453 324 T N -1.004 113.505 114.554 -0.076 0.000 3.044 324 T HA 0.010 4.361 4.350 0.002 0.000 0.250 324 T C -0.395 174.271 174.700 -0.057 0.000 1.081 324 T CA 0.185 62.244 62.100 -0.068 0.000 1.040 324 T CB -0.037 68.778 68.868 -0.087 0.000 0.962 324 T HN 0.178 nan 8.240 nan 0.000 0.506 325 E N 0.075 120.201 120.200 -0.123 0.000 2.442 325 E HA -0.146 4.205 4.350 0.002 0.000 0.256 325 E C -0.819 175.884 176.600 0.172 0.000 1.095 325 E CA 0.094 56.507 56.400 0.022 0.000 0.747 325 E CB -2.299 27.493 29.700 0.154 0.000 1.310 325 E HN 0.423 nan 8.360 nan 0.000 0.396 326 C N 0.604 119.845 119.300 -0.099 0.000 2.498 326 C HA 0.619 5.080 4.460 0.002 0.000 0.316 326 C C 0.638 175.647 174.990 0.032 0.000 1.209 326 C CA -1.134 57.974 59.018 0.150 0.000 1.518 326 C CB 0.401 28.161 27.740 0.034 0.000 2.147 326 C HN 0.508 nan 8.230 nan 0.000 0.483 327 I N 1.273 122.023 120.570 0.300 0.000 2.588 327 I HA 0.464 4.635 4.170 0.002 0.000 0.283 327 I C 0.089 176.375 176.117 0.282 0.000 1.119 327 I CA 1.012 62.462 61.300 0.250 0.000 1.419 327 I CB 0.535 38.631 38.000 0.161 0.000 1.394 327 I HN 0.590 nan 8.210 nan 0.000 0.562 328 T N 7.283 121.958 114.554 0.200 0.000 2.791 328 T HA 0.296 4.647 4.350 0.002 0.000 0.288 328 T C 0.144 175.005 174.700 0.269 0.000 0.999 328 T CA -0.071 62.139 62.100 0.184 0.000 0.952 328 T CB 0.896 69.795 68.868 0.051 0.000 0.938 328 T HN 0.649 nan 8.240 nan 0.000 0.444 329 F N 3.295 123.400 119.950 0.258 0.000 2.147 329 F HA 0.391 4.919 4.527 0.002 0.000 0.291 329 F C 0.735 176.620 175.800 0.142 0.000 1.093 329 F CA 0.927 59.066 58.000 0.232 0.000 1.263 329 F CB 0.127 39.340 39.000 0.355 0.000 1.036 329 F HN 0.446 nan 8.300 nan 0.000 0.481 330 L N -1.241 120.142 121.223 0.267 0.000 2.825 330 L HA 0.294 4.635 4.340 0.002 0.000 0.222 330 L C 1.290 178.248 176.870 0.146 0.000 1.823 330 L CA -0.283 54.638 54.840 0.135 0.000 2.706 330 L CB 0.018 42.250 42.059 0.288 0.000 2.541 330 L HN -0.337 nan 8.230 nan 0.000 0.690 331 K N -0.359 120.157 120.400 0.194 0.000 2.214 331 K HA 0.153 4.473 4.320 0.002 0.000 0.210 331 K C 0.749 177.367 176.600 0.030 0.000 1.036 331 K CA 1.012 57.349 56.287 0.084 0.000 0.958 331 K CB 0.083 32.620 32.500 0.062 0.000 0.973 331 K HN 0.291 nan 8.250 nan 0.000 0.466 332 D N -0.543 119.855 120.400 -0.004 0.000 2.340 332 D HA 0.091 4.732 4.640 0.002 0.000 0.217 332 D C -0.752 175.287 176.300 -0.434 0.000 1.081 332 D CA 0.147 54.010 54.000 -0.229 0.000 0.842 332 D CB 0.185 40.807 40.800 -0.297 0.000 0.934 332 D HN 0.023 nan 8.370 nan 0.000 0.511 333 F N 1.598 121.515 119.950 -0.055 0.000 2.318 333 F HA 0.283 4.811 4.527 0.001 0.000 0.356 333 F C 0.518 176.144 175.800 -0.290 0.000 1.109 333 F CA -0.706 57.236 58.000 -0.097 0.000 1.234 333 F CB 0.572 39.750 39.000 0.298 0.000 1.545 333 F HN -0.254 nan 8.300 nan 0.000 0.534 334 T N -1.200 112.981 114.554 -0.623 0.000 2.893 334 T HA 0.688 5.039 4.350 0.002 0.000 0.293 334 T C -1.165 173.028 174.700 -0.846 0.000 1.027 334 T CA -0.749 61.060 62.100 -0.485 0.000 0.988 334 T CB 1.440 70.177 68.868 -0.217 0.000 1.043 334 T HN 0.172 nan 8.240 nan 0.000 0.461 335 Y N 1.121 121.489 120.300 0.114 0.000 2.406 335 Y HA 0.611 5.162 4.550 0.001 0.000 0.340 335 Y C 0.737 176.847 175.900 0.350 0.000 0.975 335 Y CA -0.995 57.144 58.100 0.066 0.000 1.056 335 Y CB 2.304 40.711 38.460 -0.089 0.000 1.210 335 Y HN 1.003 nan 8.280 nan 0.000 0.448 336 S N 1.347 117.252 115.700 0.342 0.000 2.730 336 S HA 0.397 4.868 4.470 0.002 0.000 0.284 336 S C 0.832 175.621 174.600 0.314 0.000 1.153 336 S CA -0.807 57.596 58.200 0.337 0.000 0.995 336 S CB 1.533 64.802 63.200 0.114 0.000 1.058 336 S HN 0.768 nan 8.310 nan 0.000 0.552 337 K N 0.225 120.484 120.400 -0.235 0.000 2.113 337 K HA -0.144 4.176 4.320 0.002 0.000 0.208 337 K C 1.224 177.885 176.600 0.101 0.000 1.047 337 K CA 1.966 58.054 56.287 -0.332 0.000 0.928 337 K CB -0.326 31.845 32.500 -0.548 0.000 0.716 337 K HN 0.560 nan 8.250 nan 0.000 0.446 338 D N 0.733 121.188 120.400 0.093 0.000 2.178 338 D HA -0.114 4.527 4.640 0.002 0.000 0.202 338 D C 1.421 177.898 176.300 0.295 0.000 0.974 338 D CA 0.964 55.068 54.000 0.173 0.000 0.841 338 D CB -0.140 40.724 40.800 0.107 0.000 0.953 338 D HN 0.145 nan 8.370 nan 0.000 0.478 339 D N -0.357 120.214 120.400 0.284 0.000 2.117 339 D HA -0.108 4.533 4.640 0.002 0.000 0.198 339 D C 1.996 178.614 176.300 0.530 0.000 0.982 339 D CA 0.572 54.786 54.000 0.358 0.000 0.828 339 D CB -0.396 40.452 40.800 0.079 0.000 0.967 339 D HN 0.274 nan 8.370 nan 0.000 0.464 340 F N 0.469 120.717 119.950 0.496 0.000 2.171 340 F HA -0.130 4.397 4.527 0.001 0.000 0.300 340 F C 2.513 178.528 175.800 0.359 0.000 1.090 340 F CA 0.988 59.206 58.000 0.364 0.000 1.293 340 F CB -0.389 38.719 39.000 0.181 0.000 1.013 340 F HN 0.160 nan 8.300 nan 0.000 0.486 341 H N 0.589 119.888 119.070 0.381 0.000 2.423 341 H HA -0.022 4.535 4.556 0.001 0.000 0.297 341 H C 2.087 177.550 175.328 0.225 0.000 1.075 341 H CA 1.142 57.339 56.048 0.248 0.000 1.342 341 H CB 0.116 29.976 29.762 0.163 0.000 1.395 341 H HN 0.186 nan 8.280 nan 0.000 0.530 342 R N -0.097 120.579 120.500 0.294 0.000 2.280 342 R HA 0.040 4.381 4.340 0.002 0.000 0.207 342 R C 1.884 178.271 176.300 0.146 0.000 1.043 342 R CA 0.565 56.780 56.100 0.191 0.000 1.006 342 R CB 0.215 30.680 30.300 0.275 0.000 0.885 342 R HN 0.195 nan 8.270 nan 0.000 0.467 343 A N -0.269 122.717 122.820 0.278 0.000 2.275 343 A HA 0.259 4.580 4.320 0.002 0.000 0.212 343 A C 1.316 179.003 177.584 0.171 0.000 1.201 343 A CA 0.750 52.958 52.037 0.286 0.000 0.843 343 A CB 0.250 19.652 19.000 0.670 0.000 0.873 343 A HN 0.392 nan 8.150 nan 0.000 0.492 344 G N -1.374 107.461 108.800 0.058 0.000 2.184 344 G HA2 -0.158 3.803 3.960 0.002 0.000 0.206 344 G HA3 -0.158 3.803 3.960 0.002 0.000 0.206 344 G C 0.114 174.994 174.900 -0.034 0.000 0.995 344 G CA 0.015 45.083 45.100 -0.054 0.000 0.651 344 G HN 0.339 nan 8.290 nan 0.000 0.511 345 L N 0.215 121.492 121.223 0.090 0.000 2.436 345 L HA 0.580 4.921 4.340 0.002 0.000 0.265 345 L C 0.701 177.681 176.870 0.184 0.000 1.168 345 L CA -0.359 54.574 54.840 0.155 0.000 0.815 345 L CB 0.739 42.993 42.059 0.325 0.000 1.109 345 L HN 0.093 nan 8.230 nan 0.000 0.462 346 Q N -0.214 119.707 119.800 0.203 0.000 2.245 346 Q HA 0.143 4.484 4.340 0.002 0.000 0.256 346 Q C 0.847 176.997 176.000 0.250 0.000 0.942 346 Q CA -0.311 55.626 55.803 0.223 0.000 0.896 346 Q CB 1.963 30.780 28.738 0.133 0.000 1.272 346 Q HN 0.504 nan 8.270 nan 0.000 0.442 347 V N 0.343 120.386 119.914 0.215 0.000 2.660 347 V HA -0.291 3.830 4.120 0.002 0.000 0.257 347 V C 1.478 177.614 176.094 0.070 0.000 1.088 347 V CA 2.362 64.717 62.300 0.091 0.000 1.106 347 V CB -0.289 31.531 31.823 -0.005 0.000 0.686 347 V HN 0.941 nan 8.190 nan 0.000 0.481 348 E N -0.512 119.747 120.200 0.098 0.000 2.153 348 E HA -0.210 4.141 4.350 0.002 0.000 0.194 348 E C 1.809 178.481 176.600 0.120 0.000 0.988 348 E CA 1.751 58.202 56.400 0.085 0.000 0.811 348 E CB -0.170 29.578 29.700 0.080 0.000 0.746 348 E HN 0.817 nan 8.360 nan 0.000 0.466 349 F N 0.046 119.995 119.950 -0.001 0.000 2.317 349 F HA 0.152 4.680 4.527 0.001 0.000 0.290 349 F C 1.703 177.487 175.800 -0.028 0.000 1.075 349 F CA 0.458 58.443 58.000 -0.025 0.000 1.380 349 F CB -0.038 38.943 39.000 -0.031 0.000 1.093 349 F HN -0.081 nan 8.300 nan 0.000 0.524 350 I N 0.672 121.182 120.570 -0.101 0.000 2.202 350 I HA -0.292 3.879 4.170 0.002 0.000 0.242 350 I C 2.050 178.103 176.117 -0.105 0.000 1.091 350 I CA 1.081 62.275 61.300 -0.176 0.000 1.368 350 I CB -0.667 37.336 38.000 0.006 0.000 1.058 350 I HN 0.137 nan 8.210 nan 0.000 0.410 351 N N 0.880 119.535 118.700 -0.074 0.000 2.043 351 N HA -0.144 4.597 4.740 0.002 0.000 0.193 351 N C -0.630 174.863 175.510 -0.027 0.000 1.037 351 N CA 1.669 54.692 53.050 -0.045 0.000 0.851 351 N CB -1.855 36.610 38.487 -0.037 0.000 1.027 351 N HN 0.206 nan 8.380 nan 0.000 0.422 352 P HA -0.090 nan 4.420 nan 0.000 0.216 352 P C 1.382 178.613 177.300 -0.115 0.000 1.153 352 P CA 0.823 63.875 63.100 -0.080 0.000 0.858 352 P CB 0.058 31.697 31.700 -0.103 0.000 0.789 353 I N -2.110 118.304 120.570 -0.261 0.000 2.226 353 I HA -0.174 3.997 4.170 0.002 0.000 0.245 353 I C 2.145 178.109 176.117 -0.254 0.000 1.100 353 I CA 1.036 62.131 61.300 -0.343 0.000 1.374 353 I CB -1.653 35.958 38.000 -0.649 0.000 1.057 353 I HN -0.121 nan 8.210 nan 0.000 0.413 354 F N 0.756 120.544 119.950 -0.270 0.000 2.206 354 F HA -0.142 4.386 4.527 0.002 0.000 0.298 354 F C 2.558 178.189 175.800 -0.281 0.000 1.090 354 F CA 1.187 59.025 58.000 -0.270 0.000 1.323 354 F CB -0.461 38.453 39.000 -0.143 0.000 1.028 354 F HN 0.042 nan 8.300 nan 0.000 0.492 355 E N 0.189 120.394 120.200 0.010 0.000 2.077 355 E HA -0.251 4.100 4.350 0.002 0.000 0.193 355 E C 2.058 178.618 176.600 -0.067 0.000 0.989 355 E CA 1.217 57.599 56.400 -0.029 0.000 0.800 355 E CB -0.749 28.953 29.700 0.003 0.000 0.746 355 E HN 0.374 nan 8.360 nan 0.000 0.452 356 F N 0.484 120.323 119.950 -0.186 0.000 2.134 356 F HA -0.200 4.328 4.527 0.001 0.000 0.299 356 F C 2.226 177.893 175.800 -0.222 0.000 1.097 356 F CA 1.806 59.699 58.000 -0.179 0.000 1.264 356 F CB -0.368 38.524 39.000 -0.179 0.000 1.001 356 F HN -0.032 nan 8.300 nan 0.000 0.479 357 S N 0.476 116.005 115.700 -0.284 0.000 2.348 357 S HA -0.202 4.269 4.470 0.002 0.000 0.221 357 S C 2.063 176.351 174.600 -0.521 0.000 1.033 357 S CA 1.274 59.170 58.200 -0.507 0.000 1.010 357 S CB -0.520 62.167 63.200 -0.854 0.000 0.891 357 S HN 0.378 nan 8.310 nan 0.000 0.442 358 R N 1.074 121.220 120.500 -0.590 0.000 2.103 358 R HA -0.122 4.219 4.340 0.002 0.000 0.242 358 R C 2.349 178.660 176.300 0.017 0.000 1.142 358 R CA 1.390 57.406 56.100 -0.140 0.000 0.960 358 R CB -0.437 29.819 30.300 -0.073 0.000 0.858 358 R HN 0.424 nan 8.270 nan 0.000 0.439 359 A N 0.235 122.969 122.820 -0.143 0.000 1.969 359 A HA -0.111 4.210 4.320 0.002 0.000 0.218 359 A C 2.072 179.541 177.584 -0.193 0.000 1.169 359 A CA 0.957 52.903 52.037 -0.153 0.000 0.635 359 A CB -0.252 18.636 19.000 -0.187 0.000 0.810 359 A HN 0.228 nan 8.150 nan 0.000 0.445 360 M N -0.604 118.822 119.600 -0.289 0.000 2.202 360 M HA -0.135 4.346 4.480 0.002 0.000 0.262 360 M C 2.179 178.425 176.300 -0.091 0.000 1.063 360 M CA 1.346 56.492 55.300 -0.256 0.000 1.097 360 M CB -1.049 31.383 32.600 -0.282 0.000 1.382 360 M HN 0.564 nan 8.290 nan 0.000 0.413 361 R N 0.253 120.747 120.500 -0.011 0.000 2.103 361 R HA -0.169 4.172 4.340 0.002 0.000 0.242 361 R C 2.211 178.462 176.300 -0.082 0.000 1.142 361 R CA 1.418 57.485 56.100 -0.056 0.000 0.960 361 R CB -0.230 29.908 30.300 -0.271 0.000 0.858 361 R HN 0.297 nan 8.270 nan 0.000 0.439 362 R N 0.499 120.950 120.500 -0.081 0.000 2.105 362 R HA -0.135 4.206 4.340 0.002 0.000 0.239 362 R C 2.353 178.616 176.300 -0.063 0.000 1.135 362 R CA 1.165 57.224 56.100 -0.069 0.000 0.967 362 R CB -0.397 29.866 30.300 -0.062 0.000 0.861 362 R HN 0.352 nan 8.270 nan 0.000 0.442 363 L N -0.072 121.103 121.223 -0.080 0.000 2.131 363 L HA -0.067 4.274 4.340 0.002 0.000 0.210 363 L C 0.807 177.641 176.870 -0.059 0.000 1.092 363 L CA 1.097 55.888 54.840 -0.082 0.000 0.759 363 L CB -0.467 41.513 42.059 -0.132 0.000 0.903 363 L HN 0.485 nan 8.230 nan 0.000 0.435 364 G N 1.095 109.869 108.800 -0.043 0.000 2.371 364 G HA2 -0.289 3.672 3.960 0.002 0.000 0.299 364 G HA3 -0.289 3.672 3.960 0.002 0.000 0.299 364 G C -0.017 174.884 174.900 0.001 0.000 1.014 364 G CA 0.029 45.124 45.100 -0.007 0.000 1.097 364 G HN 0.297 nan 8.290 nan 0.000 0.512 365 L N 0.716 121.911 121.223 -0.046 0.000 2.380 365 L HA 0.391 4.731 4.340 0.002 0.000 0.273 365 L C 0.999 177.919 176.870 0.085 0.000 1.138 365 L CA -0.642 54.136 54.840 -0.103 0.000 0.832 365 L CB 0.498 42.226 42.059 -0.552 0.000 1.124 365 L HN 0.539 nan 8.230 nan 0.000 0.454 366 D N 0.392 120.855 120.400 0.104 0.000 2.506 366 D HA 0.064 4.705 4.640 0.002 0.000 0.272 366 D C 0.387 176.797 176.300 0.184 0.000 1.214 366 D CA -0.556 53.540 54.000 0.159 0.000 1.067 366 D CB 0.557 41.455 40.800 0.163 0.000 1.117 366 D HN 0.347 nan 8.370 nan 0.000 0.578 367 D N -0.542 119.941 120.400 0.137 0.000 2.117 367 D HA -0.111 4.530 4.640 0.002 0.000 0.197 367 D C 1.916 178.245 176.300 0.048 0.000 0.987 367 D CA 2.080 56.143 54.000 0.105 0.000 0.829 367 D CB -0.579 40.255 40.800 0.057 0.000 0.961 367 D HN 0.536 nan 8.370 nan 0.000 0.460 368 A N 0.938 123.730 122.820 -0.048 0.000 1.898 368 A HA -0.193 4.128 4.320 0.002 0.000 0.216 368 A C 2.098 179.518 177.584 -0.273 0.000 1.181 368 A CA 1.434 53.347 52.037 -0.207 0.000 0.620 368 A CB -0.481 18.254 19.000 -0.441 0.000 0.819 368 A HN 0.186 nan 8.150 nan 0.000 0.442 369 E N -1.485 118.546 120.200 -0.282 0.000 2.072 369 E HA -0.182 4.169 4.350 0.002 0.000 0.191 369 E C 1.798 178.323 176.600 -0.124 0.000 0.985 369 E CA 1.356 57.631 56.400 -0.207 0.000 0.801 369 E CB -0.295 29.320 29.700 -0.142 0.000 0.750 369 E HN 0.788 nan 8.360 nan 0.000 0.452 370 Y N 0.576 120.829 120.300 -0.078 0.000 2.145 370 Y HA -0.268 4.282 4.550 0.001 0.000 0.286 370 Y C 2.433 178.277 175.900 -0.093 0.000 1.145 370 Y CA 1.241 59.296 58.100 -0.074 0.000 1.148 370 Y CB -0.211 38.203 38.460 -0.076 0.000 0.981 370 Y HN 0.070 nan 8.280 nan 0.000 0.507 371 A N -0.108 122.761 122.820 0.082 0.000 1.902 371 A HA -0.167 4.153 4.320 0.002 0.000 0.217 371 A C 2.207 179.811 177.584 0.034 0.000 1.181 371 A CA 1.523 53.582 52.037 0.037 0.000 0.623 371 A CB -1.102 17.942 19.000 0.073 0.000 0.818 371 A HN 0.483 nan 8.150 nan 0.000 0.443 372 L N -0.704 120.528 121.223 0.016 0.000 2.042 372 L HA -0.216 4.125 4.340 0.002 0.000 0.210 372 L C 2.632 179.514 176.870 0.020 0.000 1.076 372 L CA 1.253 56.115 54.840 0.037 0.000 0.749 372 L CB -0.487 41.602 42.059 0.050 0.000 0.893 372 L HN 0.398 nan 8.230 nan 0.000 0.432 373 L N -0.616 120.606 121.223 -0.000 0.000 2.046 373 L HA -0.247 4.093 4.340 0.002 0.000 0.208 373 L C 2.571 179.432 176.870 -0.015 0.000 1.077 373 L CA 0.972 55.807 54.840 -0.008 0.000 0.747 373 L CB -0.324 41.708 42.059 -0.044 0.000 0.896 373 L HN 0.258 nan 8.230 nan 0.000 0.432 374 I N 0.177 120.726 120.570 -0.034 0.000 2.127 374 I HA -0.307 3.864 4.170 0.002 0.000 0.241 374 I C 2.844 178.924 176.117 -0.063 0.000 1.075 374 I CA 1.809 63.059 61.300 -0.083 0.000 1.334 374 I CB -1.571 36.284 38.000 -0.242 0.000 1.040 374 I HN 0.210 nan 8.210 nan 0.000 0.405 375 A N 1.265 124.040 122.820 -0.076 0.000 1.933 375 A HA -0.200 4.120 4.320 0.002 0.000 0.218 375 A C 2.318 179.805 177.584 -0.162 0.000 1.175 375 A CA 1.951 53.833 52.037 -0.257 0.000 0.628 375 A CB -0.876 17.737 19.000 -0.644 0.000 0.814 375 A HN 0.565 nan 8.150 nan 0.000 0.444 376 I N -1.329 119.230 120.570 -0.018 0.000 2.439 376 I HA -0.136 4.035 4.170 0.002 0.000 0.251 376 I C 1.825 177.996 176.117 0.090 0.000 1.139 376 I CA 2.042 63.417 61.300 0.125 0.000 1.438 376 I CB -0.410 37.691 38.000 0.168 0.000 1.085 376 I HN 0.301 nan 8.210 nan 0.000 0.427 377 N N 1.692 120.405 118.700 0.022 0.000 2.120 377 N HA -0.187 4.554 4.740 0.002 0.000 0.188 377 N C 1.912 177.424 175.510 0.003 0.000 1.024 377 N CA 2.099 55.157 53.050 0.013 0.000 0.852 377 N CB -0.173 38.307 38.487 -0.012 0.000 1.003 377 N HN 0.513 nan 8.380 nan 0.000 0.424 378 I N -0.069 120.451 120.570 -0.082 0.000 2.179 378 I HA -0.218 3.953 4.170 0.002 0.000 0.242 378 I C 0.708 176.791 176.117 -0.057 0.000 1.088 378 I CA 0.966 62.170 61.300 -0.160 0.000 1.357 378 I CB -0.260 37.483 38.000 -0.428 0.000 1.051 378 I HN -0.002 nan 8.210 nan 0.000 0.409 379 F N 1.355 121.377 119.950 0.120 0.000 2.783 379 F HA 0.128 4.656 4.527 0.002 0.000 0.338 379 F C 0.637 176.505 175.800 0.113 0.000 1.178 379 F CA -0.542 57.544 58.000 0.143 0.000 1.343 379 F CB -0.279 38.824 39.000 0.171 0.000 1.496 379 F HN -0.115 nan 8.300 nan 0.000 0.583 380 S N 0.846 116.689 115.700 0.238 0.000 2.411 380 S HA 0.331 4.801 4.470 0.002 0.000 0.294 380 S C 1.079 175.768 174.600 0.149 0.000 1.115 380 S CA -0.514 57.785 58.200 0.165 0.000 1.071 380 S CB 1.560 64.826 63.200 0.110 0.000 0.967 380 S HN 0.526 nan 8.310 nan 0.000 0.488 381 A N 2.495 125.393 122.820 0.130 0.000 2.172 381 A HA -0.068 4.253 4.320 0.002 0.000 0.216 381 A C 1.568 179.198 177.584 0.076 0.000 1.154 381 A CA 0.974 53.072 52.037 0.101 0.000 0.701 381 A CB -0.203 18.846 19.000 0.080 0.000 0.789 381 A HN 0.821 nan 8.150 nan 0.000 0.465 382 D N -0.980 119.464 120.400 0.073 0.000 2.368 382 D HA 0.016 4.657 4.640 0.002 0.000 0.218 382 D C 0.113 176.445 176.300 0.054 0.000 1.112 382 D CA -0.338 53.695 54.000 0.056 0.000 0.834 382 D CB -0.108 40.721 40.800 0.048 0.000 0.953 382 D HN 0.056 nan 8.370 nan 0.000 0.505 383 R N 1.559 122.097 120.500 0.065 0.000 2.694 383 R HA 0.284 4.625 4.340 0.002 0.000 0.268 383 R C -2.245 174.088 176.300 0.055 0.000 1.061 383 R CA -1.831 54.306 56.100 0.063 0.000 1.133 383 R CB -0.905 29.442 30.300 0.077 0.000 1.020 383 R HN 0.069 nan 8.270 nan 0.000 0.475 384 P HA -0.034 nan 4.420 nan 0.000 0.262 384 P C -0.184 177.145 177.300 0.048 0.000 1.182 384 P CA 0.444 63.572 63.100 0.046 0.000 0.761 384 P CB 0.300 32.028 31.700 0.047 0.000 0.795 385 N N -0.975 117.749 118.700 0.040 0.000 2.878 385 N HA -0.134 4.607 4.740 0.002 0.000 0.247 385 N C -0.525 175.006 175.510 0.035 0.000 1.021 385 N CA 0.435 53.507 53.050 0.037 0.000 0.873 385 N CB -1.791 36.720 38.487 0.040 0.000 1.128 385 N HN 0.195 nan 8.380 nan 0.000 0.571 386 V N 2.014 121.952 119.914 0.040 0.000 2.485 386 V HA -0.036 4.085 4.120 0.002 0.000 0.287 386 V C 1.548 177.658 176.094 0.027 0.000 1.022 386 V CA 0.665 62.989 62.300 0.039 0.000 1.067 386 V CB 1.521 33.376 31.823 0.053 0.000 0.967 386 V HN 0.164 nan 8.190 nan 0.000 0.479 387 Q N 2.844 122.655 119.800 0.018 0.000 2.391 387 Q HA 0.155 4.496 4.340 0.002 0.000 0.211 387 Q C 0.411 176.415 176.000 0.008 0.000 0.908 387 Q CA 0.552 56.362 55.803 0.011 0.000 0.920 387 Q CB 0.661 29.402 28.738 0.004 0.000 1.056 387 Q HN 0.789 nan 8.270 nan 0.000 0.523 388 E N 1.234 121.439 120.200 0.008 0.000 3.651 388 E HA 0.135 4.486 4.350 0.002 0.000 0.220 388 E C -1.935 174.673 176.600 0.013 0.000 1.222 388 E CA -1.290 55.113 56.400 0.004 0.000 1.114 388 E CB 1.088 30.784 29.700 -0.008 0.000 1.278 388 E HN 0.030 nan 8.360 nan 0.000 0.412 389 P HA -0.142 nan 4.420 nan 0.000 0.218 389 P C 1.470 178.784 177.300 0.024 0.000 1.149 389 P CA 0.912 64.032 63.100 0.033 0.000 0.817 389 P CB 0.334 32.055 31.700 0.034 0.000 0.785 390 G N 0.845 109.652 108.800 0.011 0.000 2.459 390 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 390 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 390 G C 1.872 176.765 174.900 -0.012 0.000 1.183 390 G CA 0.586 45.687 45.100 0.002 0.000 0.776 390 G HN 0.209 nan 8.290 nan 0.000 0.552 391 R N -0.413 120.075 120.500 -0.019 0.000 2.091 391 R HA -0.055 4.285 4.340 0.002 0.000 0.238 391 R C 2.742 179.004 176.300 -0.064 0.000 1.136 391 R CA 1.327 57.401 56.100 -0.043 0.000 0.959 391 R CB -0.502 29.774 30.300 -0.039 0.000 0.856 391 R HN 0.326 nan 8.270 nan 0.000 0.437 392 V N 0.936 120.840 119.914 -0.017 0.000 2.295 392 V HA -0.213 3.908 4.120 0.002 0.000 0.246 392 V C 2.396 178.490 176.094 0.001 0.000 1.049 392 V CA 1.651 63.962 62.300 0.018 0.000 1.024 392 V CB -0.449 31.448 31.823 0.123 0.000 0.648 392 V HN 0.286 nan 8.190 nan 0.000 0.447 393 E N 0.556 120.770 120.200 0.024 0.000 2.085 393 E HA -0.212 4.139 4.350 0.002 0.000 0.194 393 E C 2.302 178.896 176.600 -0.010 0.000 0.994 393 E CA 1.696 58.115 56.400 0.033 0.000 0.801 393 E CB -0.404 29.318 29.700 0.036 0.000 0.743 393 E HN 0.521 nan 8.360 nan 0.000 0.453 394 A N 0.642 123.434 122.820 -0.048 0.000 1.933 394 A HA -0.145 4.176 4.320 0.002 0.000 0.218 394 A C 2.455 179.960 177.584 -0.132 0.000 1.175 394 A CA 1.245 53.239 52.037 -0.073 0.000 0.628 394 A CB -0.612 18.346 19.000 -0.071 0.000 0.814 394 A HN 0.283 nan 8.150 nan 0.000 0.444 395 L N -1.157 119.923 121.223 -0.239 0.000 2.109 395 L HA -0.188 4.153 4.340 0.002 0.000 0.207 395 L C 2.841 179.572 176.870 -0.232 0.000 1.086 395 L CA 1.607 56.183 54.840 -0.441 0.000 0.760 395 L CB -0.434 40.989 42.059 -1.059 0.000 0.910 395 L HN 0.558 nan 8.230 nan 0.000 0.437 396 Q N -0.181 119.595 119.800 -0.041 0.000 2.119 396 Q HA -0.254 4.087 4.340 0.002 0.000 0.201 396 Q C 2.286 178.420 176.000 0.224 0.000 0.972 396 Q CA 1.350 57.322 55.803 0.281 0.000 0.847 396 Q CB -0.029 28.874 28.738 0.276 0.000 0.903 396 Q HN 0.430 nan 8.270 nan 0.000 0.433 397 Q N 0.240 120.088 119.800 0.079 0.000 2.045 397 Q HA -0.154 4.187 4.340 0.002 0.000 0.206 397 Q C -0.837 175.171 176.000 0.015 0.000 0.991 397 Q CA 2.059 57.892 55.803 0.051 0.000 0.851 397 Q CB -1.023 27.720 28.738 0.009 0.000 0.911 397 Q HN 0.363 nan 8.270 nan 0.000 0.418 398 P HA -0.152 nan 4.420 nan 0.000 0.218 398 P C 0.586 177.793 177.300 -0.155 0.000 1.146 398 P CA 1.354 64.347 63.100 -0.178 0.000 0.813 398 P CB -0.320 31.180 31.700 -0.332 0.000 0.778 399 Y N -1.429 118.927 120.300 0.093 0.000 2.243 399 Y HA -0.122 4.429 4.550 0.002 0.000 0.293 399 Y C 2.362 178.341 175.900 0.131 0.000 1.124 399 Y CA 0.393 58.566 58.100 0.123 0.000 1.159 399 Y CB -1.019 37.547 38.460 0.177 0.000 1.008 399 Y HN -0.272 nan 8.280 nan 0.000 0.527 400 V N 0.451 120.537 119.914 0.287 0.000 2.343 400 V HA -0.308 3.813 4.120 0.002 0.000 0.247 400 V C 2.257 178.448 176.094 0.162 0.000 1.051 400 V CA 2.259 64.720 62.300 0.268 0.000 1.036 400 V CB -0.571 31.406 31.823 0.257 0.000 0.654 400 V HN 0.462 nan 8.190 nan 0.000 0.451 401 E N 0.584 120.830 120.200 0.077 0.000 2.051 401 E HA -0.231 4.120 4.350 0.002 0.000 0.192 401 E C 2.243 178.854 176.600 0.018 0.000 0.991 401 E CA 1.445 57.846 56.400 0.001 0.000 0.799 401 E CB -0.233 29.458 29.700 -0.015 0.000 0.748 401 E HN 0.535 nan 8.360 nan 0.000 0.449 402 A N 1.277 124.135 122.820 0.064 0.000 1.908 402 A HA -0.179 4.142 4.320 0.002 0.000 0.218 402 A C 2.167 179.842 177.584 0.151 0.000 1.181 402 A CA 1.448 53.545 52.037 0.101 0.000 0.627 402 A CB -0.700 18.369 19.000 0.115 0.000 0.818 402 A HN 0.403 nan 8.150 nan 0.000 0.445 403 L N -0.493 120.835 121.223 0.176 0.000 2.056 403 L HA -0.073 4.268 4.340 0.002 0.000 0.207 403 L C 2.237 179.237 176.870 0.217 0.000 1.078 403 L CA 1.617 56.593 54.840 0.226 0.000 0.749 403 L CB -0.495 41.739 42.059 0.291 0.000 0.901 403 L HN 0.434 nan 8.230 nan 0.000 0.433 404 L N -1.419 119.811 121.223 0.011 0.000 2.012 404 L HA -0.244 4.097 4.340 0.002 0.000 0.210 404 L C 2.467 179.284 176.870 -0.088 0.000 1.073 404 L CA 1.911 56.570 54.840 -0.302 0.000 0.748 404 L CB -0.366 41.300 42.059 -0.654 0.000 0.891 404 L HN 0.347 nan 8.230 nan 0.000 0.431 405 S N -1.243 114.445 115.700 -0.020 0.000 2.356 405 S HA -0.247 4.224 4.470 0.002 0.000 0.223 405 S C 1.722 176.356 174.600 0.058 0.000 1.032 405 S CA 1.376 59.581 58.200 0.008 0.000 1.005 405 S CB -0.432 62.785 63.200 0.028 0.000 0.867 405 S HN 0.490 nan 8.310 nan 0.000 0.449 406 Y N 1.667 121.974 120.300 0.011 0.000 2.097 406 Y HA -0.211 4.340 4.550 0.001 0.000 0.282 406 Y C 2.973 178.891 175.900 0.030 0.000 1.152 406 Y CA 2.140 60.258 58.100 0.031 0.000 1.136 406 Y CB -0.825 37.668 38.460 0.056 0.000 0.975 406 Y HN 0.245 nan 8.280 nan 0.000 0.498 407 T N -0.595 114.097 114.554 0.231 0.000 2.867 407 T HA -0.177 4.174 4.350 0.002 0.000 0.268 407 T C 2.000 176.717 174.700 0.029 0.000 1.057 407 T CA 1.568 63.755 62.100 0.145 0.000 1.136 407 T CB -0.230 68.763 68.868 0.208 0.000 0.874 407 T HN 0.292 nan 8.240 nan 0.000 0.466 408 R N -0.132 120.370 120.500 0.004 0.000 2.092 408 R HA 0.157 4.498 4.340 0.002 0.000 0.231 408 R C 2.301 178.567 176.300 -0.056 0.000 1.119 408 R CA 1.315 57.399 56.100 -0.027 0.000 0.970 408 R CB -0.301 29.975 30.300 -0.040 0.000 0.864 408 R HN 0.464 nan 8.270 nan 0.000 0.440 409 I N -0.084 120.429 120.570 -0.095 0.000 2.235 409 I HA -0.213 3.958 4.170 0.002 0.000 0.241 409 I C 2.342 178.368 176.117 -0.151 0.000 1.085 409 I CA 1.117 62.341 61.300 -0.127 0.000 1.378 409 I CB -0.165 37.737 38.000 -0.164 0.000 1.076 409 I HN 0.086 nan 8.210 nan 0.000 0.415 410 K N 0.779 121.043 120.400 -0.225 0.000 2.057 410 K HA -0.058 4.263 4.320 0.002 0.000 0.206 410 K C 0.499 177.051 176.600 -0.081 0.000 1.050 410 K CA 1.118 57.294 56.287 -0.185 0.000 0.935 410 K CB 0.309 32.659 32.500 -0.249 0.000 0.715 410 K HN 0.047 nan 8.250 nan 0.000 0.439 411 R N 0.500 120.971 120.500 -0.048 0.000 2.748 411 R HA 0.174 4.515 4.340 0.002 0.000 0.283 411 R C -2.291 174.002 176.300 -0.013 0.000 1.507 411 R CA -1.579 54.510 56.100 -0.018 0.000 1.666 411 R CB 1.054 31.357 30.300 0.005 0.000 1.237 411 R HN 0.239 nan 8.270 nan 0.000 0.633 412 P HA -0.139 nan 4.420 nan 0.000 0.220 412 P C 0.783 178.078 177.300 -0.008 0.000 1.148 412 P CA 1.029 64.118 63.100 -0.018 0.000 0.803 412 P CB 0.549 32.234 31.700 -0.024 0.000 0.782 413 Q N -0.321 119.475 119.800 -0.007 0.000 2.389 413 Q HA -0.009 4.332 4.340 0.002 0.000 0.204 413 Q C 0.144 176.146 176.000 0.003 0.000 0.944 413 Q CA 0.896 56.697 55.803 -0.003 0.000 0.908 413 Q CB -0.256 28.479 28.738 -0.005 0.000 1.002 413 Q HN 0.340 nan 8.270 nan 0.000 0.493 414 D N 1.059 121.463 120.400 0.007 0.000 2.639 414 D HA 0.046 4.687 4.640 0.002 0.000 0.233 414 D C 0.837 177.154 176.300 0.027 0.000 1.161 414 D CA -0.013 53.996 54.000 0.014 0.000 1.003 414 D CB 0.847 41.656 40.800 0.015 0.000 1.034 414 D HN 0.033 nan 8.370 nan 0.000 0.514 415 Q N 0.532 120.347 119.800 0.026 0.000 2.364 415 Q HA -0.063 4.278 4.340 0.002 0.000 0.207 415 Q C 1.168 177.202 176.000 0.057 0.000 0.970 415 Q CA 0.925 56.751 55.803 0.038 0.000 0.888 415 Q CB 0.117 28.871 28.738 0.027 0.000 0.951 415 Q HN 0.222 nan 8.270 nan 0.000 0.469 416 L N -0.339 120.910 121.223 0.045 0.000 2.591 416 L HA 0.144 4.485 4.340 0.002 0.000 0.228 416 L C 1.828 178.727 176.870 0.049 0.000 1.133 416 L CA 0.909 55.775 54.840 0.044 0.000 0.880 416 L CB -0.462 41.609 42.059 0.021 0.000 1.033 416 L HN 0.185 nan 8.230 nan 0.000 0.450 417 R N -1.156 119.384 120.500 0.067 0.000 2.066 417 R HA -0.208 4.133 4.340 0.002 0.000 0.232 417 R C 2.240 178.598 176.300 0.096 0.000 1.131 417 R CA 1.538 57.677 56.100 0.065 0.000 0.955 417 R CB -0.275 30.069 30.300 0.075 0.000 0.851 417 R HN 0.253 nan 8.270 nan 0.000 0.432 418 F N 1.752 121.707 119.950 0.009 0.000 2.102 418 F HA -0.030 4.499 4.527 0.002 0.000 0.298 418 F C -1.171 174.635 175.800 0.010 0.000 1.105 418 F CA 0.985 58.994 58.000 0.015 0.000 1.239 418 F CB -0.905 38.111 39.000 0.025 0.000 0.991 418 F HN 0.024 nan 8.300 nan 0.000 0.474 419 P HA -0.213 nan 4.420 nan 0.000 0.216 419 P C 1.503 178.731 177.300 -0.120 0.000 1.154 419 P CA 1.980 65.036 63.100 -0.073 0.000 0.865 419 P CB -0.200 31.514 31.700 0.024 0.000 0.789 420 R N -1.215 119.237 120.500 -0.080 0.000 2.091 420 R HA -0.089 4.252 4.340 0.002 0.000 0.238 420 R C 2.345 178.569 176.300 -0.127 0.000 1.136 420 R CA 1.574 57.623 56.100 -0.084 0.000 0.959 420 R CB -0.886 29.377 30.300 -0.062 0.000 0.856 420 R HN 0.311 nan 8.270 nan 0.000 0.437 421 M N 0.309 119.800 119.600 -0.181 0.000 2.132 421 M HA -0.138 4.343 4.480 0.002 0.000 0.263 421 M C 2.247 178.406 176.300 -0.234 0.000 1.065 421 M CA 1.525 56.697 55.300 -0.213 0.000 1.122 421 M CB -0.182 32.275 32.600 -0.238 0.000 1.365 421 M HN 0.075 nan 8.290 nan 0.000 0.411 422 L N -0.725 120.293 121.223 -0.342 0.000 2.131 422 L HA -0.200 4.141 4.340 0.002 0.000 0.210 422 L C 2.480 179.276 176.870 -0.124 0.000 1.092 422 L CA 1.025 55.711 54.840 -0.258 0.000 0.759 422 L CB -0.551 41.324 42.059 -0.306 0.000 0.903 422 L HN 0.387 nan 8.230 nan 0.000 0.435 423 M N -0.611 118.927 119.600 -0.103 0.000 2.117 423 M HA -0.183 4.298 4.480 0.002 0.000 0.262 423 M C 2.259 178.556 176.300 -0.005 0.000 1.065 423 M CA 1.558 56.830 55.300 -0.046 0.000 1.114 423 M CB -0.229 32.345 32.600 -0.042 0.000 1.361 423 M HN 0.074 nan 8.290 nan 0.000 0.408 424 K N 0.574 120.971 120.400 -0.003 0.000 2.097 424 K HA -0.054 4.267 4.320 0.002 0.000 0.206 424 K C 1.855 178.516 176.600 0.101 0.000 1.049 424 K CA 1.240 57.590 56.287 0.105 0.000 0.933 424 K CB -0.681 31.855 32.500 0.060 0.000 0.717 424 K HN 0.412 nan 8.250 nan 0.000 0.442 425 L N 0.734 121.964 121.223 0.012 0.000 2.093 425 L HA -0.126 4.215 4.340 0.002 0.000 0.208 425 L C 2.484 179.350 176.870 -0.006 0.000 1.085 425 L CA 0.692 55.530 54.840 -0.003 0.000 0.755 425 L CB -0.557 41.486 42.059 -0.027 0.000 0.904 425 L HN -0.016 nan 8.230 nan 0.000 0.435 426 V N -1.728 118.183 119.914 -0.005 0.000 2.379 426 V HA -0.203 3.918 4.120 0.002 0.000 0.245 426 V C 2.422 178.512 176.094 -0.007 0.000 1.044 426 V CA 2.168 64.465 62.300 -0.006 0.000 1.036 426 V CB 0.128 31.947 31.823 -0.006 0.000 0.664 426 V HN 0.424 nan 8.190 nan 0.000 0.453 427 S N 0.764 116.476 115.700 0.019 0.000 2.383 427 S HA -0.135 4.336 4.470 0.002 0.000 0.229 427 S C 1.823 176.361 174.600 -0.105 0.000 1.030 427 S CA 1.794 60.002 58.200 0.013 0.000 1.002 427 S CB -0.518 62.775 63.200 0.156 0.000 0.829 427 S HN 0.482 nan 8.310 nan 0.000 0.467 428 L N 2.005 123.151 121.223 -0.128 0.000 2.083 428 L HA -0.019 4.322 4.340 0.002 0.000 0.209 428 L C 2.442 179.228 176.870 -0.139 0.000 1.083 428 L CA 1.569 56.274 54.840 -0.225 0.000 0.752 428 L CB -0.960 41.008 42.059 -0.151 0.000 0.899 428 L HN 0.222 nan 8.230 nan 0.000 0.433 429 R N -1.202 119.254 120.500 -0.073 0.000 2.081 429 R HA -0.096 4.244 4.340 0.002 0.000 0.235 429 R C 2.042 178.315 176.300 -0.045 0.000 1.131 429 R CA 1.706 57.780 56.100 -0.043 0.000 0.960 429 R CB -1.277 29.012 30.300 -0.019 0.000 0.856 429 R HN 0.361 nan 8.270 nan 0.000 0.436 430 T N 2.286 116.810 114.554 -0.050 0.000 2.708 430 T HA -0.055 4.296 4.350 0.002 0.000 0.266 430 T C 2.097 176.767 174.700 -0.051 0.000 1.037 430 T CA 1.050 63.125 62.100 -0.041 0.000 1.146 430 T CB -0.215 68.633 68.868 -0.033 0.000 0.865 430 T HN 0.122 nan 8.240 nan 0.000 0.435 431 L N 1.066 122.227 121.223 -0.103 0.000 2.131 431 L HA -0.093 4.248 4.340 0.002 0.000 0.210 431 L C 2.863 179.708 176.870 -0.043 0.000 1.092 431 L CA 1.095 55.867 54.840 -0.114 0.000 0.759 431 L CB -0.585 41.304 42.059 -0.284 0.000 0.903 431 L HN 0.306 nan 8.230 nan 0.000 0.435 432 S N -0.749 114.911 115.700 -0.067 0.000 2.368 432 S HA -0.227 4.244 4.470 0.002 0.000 0.225 432 S C 2.318 176.923 174.600 0.009 0.000 1.030 432 S CA 1.753 59.935 58.200 -0.030 0.000 0.999 432 S CB -0.226 62.958 63.200 -0.027 0.000 0.844 432 S HN 0.495 nan 8.310 nan 0.000 0.459 433 S N 0.418 116.115 115.700 -0.006 0.000 2.368 433 S HA -0.065 4.406 4.470 0.002 0.000 0.224 433 S C 1.879 176.470 174.600 -0.014 0.000 1.029 433 S CA 1.502 59.693 58.200 -0.015 0.000 0.988 433 S CB -0.767 62.420 63.200 -0.020 0.000 0.838 433 S HN 0.413 nan 8.310 nan 0.000 0.462 434 V N 2.542 122.471 119.914 0.025 0.000 2.332 434 V HA -0.193 3.928 4.120 0.002 0.000 0.248 434 V C 2.634 178.760 176.094 0.053 0.000 1.055 434 V CA 2.234 64.577 62.300 0.072 0.000 1.038 434 V CB -1.211 30.699 31.823 0.144 0.000 0.651 434 V HN 0.723 nan 8.190 nan 0.000 0.450 435 H N -0.007 119.043 119.070 -0.034 0.000 2.321 435 H HA -0.184 4.373 4.556 0.002 0.000 0.300 435 H C 2.636 177.748 175.328 -0.359 0.000 1.087 435 H CA 1.987 57.854 56.048 -0.300 0.000 1.319 435 H CB 0.001 29.599 29.762 -0.274 0.000 1.379 435 H HN 0.454 nan 8.280 nan 0.000 0.501 436 S N 0.306 115.807 115.700 -0.331 0.000 2.370 436 S HA -0.174 4.297 4.470 0.002 0.000 0.226 436 S C 2.011 176.481 174.600 -0.217 0.000 1.033 436 S CA 1.779 59.814 58.200 -0.276 0.000 1.011 436 S CB -0.260 62.879 63.200 -0.102 0.000 0.852 436 S HN 0.769 nan 8.310 nan 0.000 0.457 437 E N 0.079 120.177 120.200 -0.169 0.000 2.152 437 E HA -0.177 4.174 4.350 0.002 0.000 0.192 437 E C 2.149 178.683 176.600 -0.110 0.000 0.983 437 E CA 1.027 57.368 56.400 -0.098 0.000 0.818 437 E CB -0.525 29.132 29.700 -0.072 0.000 0.758 437 E HN 0.501 nan 8.360 nan 0.000 0.467 438 Q N 1.881 121.520 119.800 -0.268 0.000 2.096 438 Q HA -0.128 4.212 4.340 0.002 0.000 0.204 438 Q C 2.241 178.039 176.000 -0.336 0.000 0.982 438 Q CA 1.801 57.381 55.803 -0.372 0.000 0.850 438 Q CB -0.397 27.852 28.738 -0.814 0.000 0.901 438 Q HN 0.217 nan 8.270 nan 0.000 0.422 439 V N 0.325 119.994 119.914 -0.408 0.000 2.295 439 V HA -0.226 3.895 4.120 0.002 0.000 0.246 439 V C 2.039 178.081 176.094 -0.086 0.000 1.049 439 V CA 2.003 64.150 62.300 -0.254 0.000 1.024 439 V CB -0.793 30.864 31.823 -0.277 0.000 0.648 439 V HN 0.429 nan 8.190 nan 0.000 0.447 440 F N 1.216 121.061 119.950 -0.174 0.000 2.126 440 F HA -0.207 4.320 4.527 0.001 0.000 0.299 440 F C 2.304 178.036 175.800 -0.115 0.000 1.096 440 F CA 1.575 59.505 58.000 -0.117 0.000 1.255 440 F CB -0.504 38.434 39.000 -0.103 0.000 0.997 440 F HN 0.081 nan 8.300 nan 0.000 0.479 441 A N -0.042 122.787 122.820 0.016 0.000 1.933 441 A HA -0.156 4.165 4.320 0.002 0.000 0.218 441 A C 2.062 179.546 177.584 -0.167 0.000 1.175 441 A CA 1.555 53.556 52.037 -0.059 0.000 0.628 441 A CB -1.022 17.958 19.000 -0.034 0.000 0.814 441 A HN 0.372 nan 8.150 nan 0.000 0.444 442 L N -0.189 120.913 121.223 -0.202 0.000 2.046 442 L HA -0.100 4.241 4.340 0.002 0.000 0.208 442 L C 2.562 179.265 176.870 -0.279 0.000 1.077 442 L CA 1.580 56.252 54.840 -0.279 0.000 0.747 442 L CB -1.100 40.755 42.059 -0.339 0.000 0.896 442 L HN 0.370 nan 8.230 nan 0.000 0.432 443 R N -0.656 119.683 120.500 -0.269 0.000 2.120 443 R HA -0.108 4.233 4.340 0.002 0.000 0.234 443 R C 2.103 178.229 176.300 -0.291 0.000 1.123 443 R CA 0.954 56.890 56.100 -0.273 0.000 0.975 443 R CB -0.366 29.732 30.300 -0.337 0.000 0.866 443 R HN 0.375 nan 8.270 nan 0.000 0.446 444 L N 0.274 121.299 121.223 -0.329 0.000 2.376 444 L HA -0.119 4.221 4.340 0.002 0.000 0.219 444 L C 1.378 178.146 176.870 -0.171 0.000 1.133 444 L CA 1.026 55.714 54.840 -0.254 0.000 0.816 444 L CB -0.128 41.797 42.059 -0.223 0.000 0.933 444 L HN 0.143 nan 8.230 nan 0.000 0.449 445 Q N -0.746 118.947 119.800 -0.178 0.000 2.222 445 Q HA 0.019 4.360 4.340 0.002 0.000 0.206 445 Q C -0.492 175.418 176.000 -0.151 0.000 0.877 445 Q CA -0.196 55.516 55.803 -0.152 0.000 0.958 445 Q CB 0.444 29.080 28.738 -0.170 0.000 1.075 445 Q HN 0.146 nan 8.270 nan 0.000 0.483 446 D N 0.987 121.298 120.400 -0.147 0.000 2.772 446 D HA -0.163 4.478 4.640 0.002 0.000 0.233 446 D C -0.893 175.332 176.300 -0.126 0.000 1.143 446 D CA 1.116 55.046 54.000 -0.117 0.000 0.700 446 D CB -0.690 40.062 40.800 -0.082 0.000 1.076 446 D HN 0.255 nan 8.370 nan 0.000 0.430 447 K N 0.673 120.951 120.400 -0.204 0.000 2.316 447 K HA 0.294 4.615 4.320 0.002 0.000 0.267 447 K C 0.255 176.788 176.600 -0.111 0.000 1.025 447 K CA -0.591 55.531 56.287 -0.276 0.000 0.896 447 K CB 1.798 33.837 32.500 -0.769 0.000 1.124 447 K HN -0.142 nan 8.250 nan 0.000 0.451 448 K N 3.934 124.405 120.400 0.118 0.000 2.159 448 K HA 0.352 4.673 4.320 0.002 0.000 0.266 448 K C -0.227 176.574 176.600 0.335 0.000 0.975 448 K CA -0.629 55.760 56.287 0.171 0.000 0.865 448 K CB 1.047 33.605 32.500 0.097 0.000 1.087 448 K HN 0.497 nan 8.250 nan 0.000 0.446 449 L N 5.258 126.654 121.223 0.287 0.000 2.467 449 L HA 0.176 4.517 4.340 0.002 0.000 0.270 449 L C -1.631 175.305 176.870 0.109 0.000 1.205 449 L CA -1.539 53.438 54.840 0.229 0.000 0.828 449 L CB 0.240 42.444 42.059 0.243 0.000 1.101 449 L HN 0.472 nan 8.230 nan 0.000 0.479 450 P HA 0.109 nan 4.420 nan 0.000 0.272 450 P C -2.334 174.968 177.300 0.004 0.000 1.230 450 P CA -1.407 61.696 63.100 0.006 0.000 0.788 450 P CB 0.120 31.800 31.700 -0.033 0.000 0.949 451 P HA -0.150 nan 4.420 nan 0.000 0.216 451 P C 1.818 179.097 177.300 -0.035 0.000 1.153 451 P CA 1.088 64.183 63.100 -0.009 0.000 0.858 451 P CB -0.150 31.543 31.700 -0.012 0.000 0.789 452 L N -1.377 119.810 121.223 -0.060 0.000 1.994 452 L HA -0.166 4.175 4.340 0.002 0.000 0.208 452 L C 2.378 179.138 176.870 -0.183 0.000 1.071 452 L CA 1.707 56.485 54.840 -0.104 0.000 0.745 452 L CB -0.924 41.073 42.059 -0.104 0.000 0.892 452 L HN -0.110 nan 8.230 nan 0.000 0.431 453 L N -1.936 119.176 121.223 -0.185 0.000 2.093 453 L HA -0.168 4.173 4.340 0.002 0.000 0.208 453 L C 2.698 179.476 176.870 -0.153 0.000 1.085 453 L CA 1.204 55.854 54.840 -0.317 0.000 0.755 453 L CB -0.733 41.281 42.059 -0.077 0.000 0.904 453 L HN 0.303 nan 8.230 nan 0.000 0.435 454 S N 0.048 115.743 115.700 -0.008 0.000 2.370 454 S HA -0.272 4.199 4.470 0.002 0.000 0.226 454 S C 1.935 176.570 174.600 0.057 0.000 1.033 454 S CA 1.756 59.999 58.200 0.071 0.000 1.011 454 S CB -0.118 63.128 63.200 0.076 0.000 0.852 454 S HN 0.450 nan 8.310 nan 0.000 0.457 455 E N -0.148 120.050 120.200 -0.003 0.000 2.204 455 E HA -0.086 4.265 4.350 0.002 0.000 0.194 455 E C 1.851 178.433 176.600 -0.030 0.000 0.989 455 E CA 1.183 57.591 56.400 0.014 0.000 0.824 455 E CB -0.031 29.659 29.700 -0.017 0.000 0.756 455 E HN 0.546 nan 8.360 nan 0.000 0.477 456 I N -0.562 119.891 120.570 -0.196 0.000 2.333 456 I HA -0.174 3.997 4.170 0.002 0.000 0.246 456 I C 1.497 177.567 176.117 -0.078 0.000 1.106 456 I CA 1.010 62.120 61.300 -0.316 0.000 1.411 456 I CB -0.686 36.798 38.000 -0.860 0.000 1.082 456 I HN 0.342 nan 8.210 nan 0.000 0.420 457 W N 0.497 121.836 121.300 0.065 0.000 2.865 457 W HA 0.264 4.925 4.660 0.002 0.000 0.300 457 W C 0.700 177.213 176.519 -0.011 0.000 1.096 457 W CA -0.868 56.504 57.345 0.045 0.000 1.524 457 W CB -0.353 29.164 29.460 0.094 0.000 0.991 457 W HN -0.036 nan 8.180 nan 0.000 0.571 458 D N 0.800 121.314 120.400 0.190 0.000 2.372 458 D HA 0.080 4.721 4.640 0.002 0.000 0.243 458 D C 1.287 177.508 176.300 -0.131 0.000 1.121 458 D CA 0.290 54.343 54.000 0.088 0.000 0.898 458 D CB 3.115 43.998 40.800 0.138 0.000 1.202 458 D HN -0.276 nan 8.370 nan 0.000 0.428 459 V N 3.216 123.081 119.914 -0.081 0.000 2.239 459 V HA -0.125 3.996 4.120 0.002 0.000 0.242 459 V C 0.516 176.310 176.094 -0.500 0.000 1.038 459 V CA 1.159 63.343 62.300 -0.194 0.000 1.002 459 V CB -0.832 30.997 31.823 0.011 0.000 0.641 459 V HN 0.842 nan 8.190 nan 0.000 0.449 460 H N -0.275 118.868 119.070 0.122 0.000 3.233 460 H HA -0.175 4.383 4.556 0.002 0.000 0.253 460 H C 0.113 175.479 175.328 0.062 0.000 0.664 460 H CA 0.072 56.171 56.048 0.086 0.000 0.776 460 H CB -1.052 28.747 29.762 0.062 0.000 1.338 460 H HN 0.573 nan 8.280 nan 0.000 0.274 461 E N 0.000 120.318 120.200 0.197 0.000 2.725 461 E HA 0.000 4.351 4.350 0.002 0.000 0.291 461 E CA 0.000 56.473 56.400 0.121 0.000 0.976 461 E CB 0.000 29.753 29.700 0.088 0.000 0.812 461 E HN 0.000 nan 8.360 nan 0.000 0.440