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 1p8d_1_A DATA FIRST_RESID 218 DATA SEQUENCE VQLTAAQELM IQQLVAAQLQ CNKRSFSDQP KVTPWPLXXX XQSRDARQQR DATA SEQUENCE FAHFTELAII SVQEIVDFAK QVPGFLQLGR EDQIALLKAS TIEIMLLETA DATA SEQUENCE RRYNHETECI TFLKDFTYSK DDFHRAGLQV EFINPIFEFS RAMRRLGLDD DATA SEQUENCE AEYALLIAIN IFSADRPNVQ EPGRVEALQQ PYVEALLSYT RIKRPQDQLR DATA SEQUENCE FPRMLMKLVS LRTLSSVHSE QVFALRLQDK KLPPLLSEIW DVHE 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 218 V HA 0.000 nan 4.120 nan 0.000 0.244 218 V C 0.000 176.083 176.094 -0.018 0.000 1.182 218 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 218 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 219 Q N -0.332 119.460 119.800 -0.013 0.000 2.626 219 Q HA 0.891 5.231 4.340 0.000 0.000 0.300 219 Q C -1.138 174.864 176.000 0.003 0.000 0.988 219 Q CA -0.494 55.304 55.803 -0.008 0.000 0.761 219 Q CB 1.622 30.357 28.738 -0.005 0.000 1.494 219 Q HN 2.078 nan 8.270 nan 0.000 0.439 220 L N 2.224 123.457 121.223 0.018 0.000 2.416 220 L HA 0.455 4.795 4.340 0.000 0.000 0.272 220 L C 1.152 178.034 176.870 0.021 0.000 1.161 220 L CA 0.692 55.552 54.840 0.033 0.000 0.845 220 L CB 1.514 43.613 42.059 0.066 0.000 1.119 220 L HN 0.950 nan 8.230 nan 0.000 0.464 221 T N 0.715 115.278 114.554 0.015 0.000 2.899 221 T HA 0.370 4.720 4.350 0.000 0.000 0.295 221 T C 1.298 176.006 174.700 0.013 0.000 1.033 221 T CA -0.265 61.839 62.100 0.007 0.000 1.084 221 T CB 1.039 69.906 68.868 -0.002 0.000 0.979 221 T HN 0.674 nan 8.240 nan 0.000 0.532 222 A N 1.882 124.708 122.820 0.010 0.000 1.986 222 A HA 0.085 4.405 4.320 0.000 0.000 0.220 222 A C 2.556 180.149 177.584 0.014 0.000 1.171 222 A CA 1.915 53.960 52.037 0.014 0.000 0.640 222 A CB -1.470 17.536 19.000 0.010 0.000 0.811 222 A HN 1.202 nan 8.150 nan 0.000 0.451 223 A N -0.733 122.091 122.820 0.007 0.000 1.835 223 A HA -0.215 4.105 4.320 0.000 0.000 0.215 223 A C 2.116 179.705 177.584 0.008 0.000 1.199 223 A CA 1.637 53.676 52.037 0.003 0.000 0.615 223 A CB -0.788 18.206 19.000 -0.010 0.000 0.838 223 A HN 0.606 nan 8.150 nan 0.000 0.444 224 Q N -0.864 118.939 119.800 0.005 0.000 2.096 224 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 224 Q C 2.147 178.169 176.000 0.037 0.000 0.993 224 Q CA 1.967 57.778 55.803 0.014 0.000 0.862 224 Q CB -0.257 28.490 28.738 0.015 0.000 0.915 224 Q HN 0.826 nan 8.270 nan 0.000 0.416 225 E N 0.304 120.530 120.200 0.043 0.000 2.070 225 E HA -0.237 4.113 4.350 0.000 0.000 0.197 225 E C 1.942 178.572 176.600 0.050 0.000 1.004 225 E CA 1.019 57.453 56.400 0.057 0.000 0.805 225 E CB -0.059 29.673 29.700 0.053 0.000 0.744 225 E HN 0.164 nan 8.360 nan 0.000 0.451 226 L N 0.710 121.957 121.223 0.040 0.000 2.083 226 L HA -0.181 4.159 4.340 0.000 0.000 0.209 226 L C 2.230 179.129 176.870 0.048 0.000 1.083 226 L CA 1.685 56.549 54.840 0.039 0.000 0.752 226 L CB -0.482 41.595 42.059 0.029 0.000 0.899 226 L HN 0.325 nan 8.230 nan 0.000 0.433 227 M N -0.770 118.859 119.600 0.048 0.000 2.077 227 M HA -0.197 4.283 4.480 0.000 0.000 0.261 227 M C 2.324 178.680 176.300 0.093 0.000 1.070 227 M CA 1.950 57.293 55.300 0.071 0.000 1.125 227 M CB -0.571 32.063 32.600 0.057 0.000 1.339 227 M HN 0.316 nan 8.290 nan 0.000 0.409 228 I N 0.132 120.745 120.570 0.071 0.000 2.264 228 I HA -0.359 3.811 4.170 0.000 0.000 0.248 228 I C 2.364 178.511 176.117 0.051 0.000 1.111 228 I CA 1.432 62.761 61.300 0.049 0.000 1.382 228 I CB -0.504 37.494 38.000 -0.003 0.000 1.060 228 I HN 0.456 nan 8.210 nan 0.000 0.418 229 Q N 0.170 120.004 119.800 0.056 0.000 2.079 229 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 229 Q C 2.220 178.260 176.000 0.066 0.000 0.974 229 Q CA 1.489 57.326 55.803 0.057 0.000 0.840 229 Q CB -0.112 28.657 28.738 0.052 0.000 0.898 229 Q HN 0.452 nan 8.270 nan 0.000 0.430 230 Q N 0.457 120.301 119.800 0.072 0.000 1.998 230 Q HA -0.237 4.103 4.340 0.000 0.000 0.209 230 Q C 2.046 178.110 176.000 0.108 0.000 1.002 230 Q CA 1.668 57.519 55.803 0.080 0.000 0.858 230 Q CB -0.209 28.579 28.738 0.083 0.000 0.932 230 Q HN 0.381 nan 8.270 nan 0.000 0.416 231 L N -0.459 120.844 121.223 0.133 0.000 2.012 231 L HA -0.228 4.112 4.340 0.000 0.000 0.210 231 L C 2.431 179.424 176.870 0.205 0.000 1.073 231 L CA 1.145 56.106 54.840 0.201 0.000 0.748 231 L CB -0.488 41.691 42.059 0.200 0.000 0.891 231 L HN 0.219 nan 8.230 nan 0.000 0.431 232 V N -0.121 119.859 119.914 0.110 0.000 2.392 232 V HA -0.310 3.810 4.120 0.000 0.000 0.249 232 V C 2.654 178.784 176.094 0.059 0.000 1.059 232 V CA 1.817 64.153 62.300 0.060 0.000 1.051 232 V CB -0.782 31.062 31.823 0.036 0.000 0.658 232 V HN 0.506 nan 8.190 nan 0.000 0.455 233 A N -0.071 122.794 122.820 0.075 0.000 1.855 233 A HA -0.047 4.273 4.320 0.000 0.000 0.215 233 A C 2.455 180.093 177.584 0.089 0.000 1.191 233 A CA 1.833 53.909 52.037 0.065 0.000 0.613 233 A CB -0.907 18.128 19.000 0.058 0.000 0.829 233 A HN 0.557 nan 8.150 nan 0.000 0.442 234 A N -0.541 122.363 122.820 0.141 0.000 1.948 234 A HA -0.279 4.041 4.320 0.000 0.000 0.220 234 A C 2.201 179.944 177.584 0.263 0.000 1.177 234 A CA 2.008 54.163 52.037 0.196 0.000 0.636 234 A CB -0.632 18.488 19.000 0.202 0.000 0.815 234 A HN 0.714 nan 8.150 nan 0.000 0.449 235 Q N -1.140 118.783 119.800 0.205 0.000 2.167 235 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 235 Q C 1.881 177.820 176.000 -0.103 0.000 0.970 235 Q CA 1.425 57.132 55.803 -0.159 0.000 0.855 235 Q CB -0.172 28.328 28.738 -0.397 0.000 0.911 235 Q HN 0.524 nan 8.270 nan 0.000 0.438 236 L N 0.496 121.705 121.223 -0.024 0.000 2.068 236 L HA -0.115 4.225 4.340 0.000 0.000 0.204 236 L C 2.353 179.227 176.870 0.006 0.000 1.076 236 L CA 1.662 56.491 54.840 -0.019 0.000 0.753 236 L CB -0.527 41.531 42.059 -0.001 0.000 0.910 236 L HN 0.194 nan 8.230 nan 0.000 0.439 237 Q N -0.765 119.053 119.800 0.030 0.000 2.124 237 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 237 Q C 2.396 178.414 176.000 0.030 0.000 0.977 237 Q CA 1.939 57.761 55.803 0.032 0.000 0.850 237 Q CB -0.753 28.010 28.738 0.041 0.000 0.901 237 Q HN 0.616 nan 8.270 nan 0.000 0.429 238 C N 0.288 119.617 119.300 0.048 0.000 2.435 238 C HA -0.069 4.391 4.460 0.000 0.000 0.279 238 C C 2.523 177.520 174.990 0.013 0.000 1.321 238 C CA 0.799 59.842 59.018 0.041 0.000 1.752 238 C CB -1.254 26.549 27.740 0.106 0.000 1.959 238 C HN 0.582 nan 8.230 nan 0.000 0.500 239 N N 1.014 119.721 118.700 0.012 0.000 2.106 239 N HA -0.119 4.621 4.740 0.000 0.000 0.188 239 N C 1.736 177.288 175.510 0.071 0.000 1.029 239 N CA 1.434 54.516 53.050 0.054 0.000 0.848 239 N CB -0.180 38.313 38.487 0.010 0.000 1.007 239 N HN 0.430 nan 8.380 nan 0.000 0.423 240 K N -0.035 120.386 120.400 0.036 0.000 2.063 240 K HA -0.104 4.216 4.320 0.000 0.000 0.208 240 K C 1.974 178.578 176.600 0.005 0.000 1.048 240 K CA 0.978 57.283 56.287 0.031 0.000 0.928 240 K CB -0.151 32.361 32.500 0.020 0.000 0.713 240 K HN 0.162 nan 8.250 nan 0.000 0.442 241 R N 0.057 120.549 120.500 -0.014 0.000 2.357 241 R HA -0.005 4.335 4.340 0.000 0.000 0.202 241 R C 1.170 177.403 176.300 -0.111 0.000 1.047 241 R CA 0.675 56.748 56.100 -0.045 0.000 1.034 241 R CB 0.235 30.515 30.300 -0.033 0.000 0.875 241 R HN 0.031 nan 8.270 nan 0.000 0.473 242 S N -1.669 113.931 115.700 -0.166 0.000 2.670 242 S HA 0.173 4.643 4.470 0.000 0.000 0.241 242 S C 0.185 174.406 174.600 -0.632 0.000 1.077 242 S CA -0.196 57.753 58.200 -0.419 0.000 0.899 242 S CB 0.473 63.356 63.200 -0.529 0.000 0.835 242 S HN 0.179 nan 8.310 nan 0.000 0.481 243 F N 1.220 121.125 119.950 -0.074 0.000 2.683 243 F HA 0.410 4.937 4.527 0.000 0.000 0.306 243 F C 1.614 177.385 175.800 -0.049 0.000 1.102 243 F CA -0.194 57.754 58.000 -0.087 0.000 1.244 243 F CB 0.350 39.281 39.000 -0.115 0.000 1.029 243 F HN -0.024 nan 8.300 nan 0.000 0.545 244 S N -0.512 115.234 115.700 0.078 0.000 2.603 244 S HA -0.034 4.436 4.470 0.000 0.000 0.229 244 S C -0.267 174.369 174.600 0.060 0.000 0.972 244 S CA 0.597 58.836 58.200 0.065 0.000 0.935 244 S CB -0.401 62.819 63.200 0.034 0.000 0.769 244 S HN 0.214 nan 8.310 nan 0.000 0.536 245 D N 1.157 121.587 120.400 0.050 0.000 2.505 245 D HA 0.270 4.910 4.640 0.000 0.000 0.250 245 D C -0.709 175.647 176.300 0.093 0.000 1.164 245 D CA -0.343 53.690 54.000 0.054 0.000 0.870 245 D CB 0.888 41.695 40.800 0.012 0.000 1.160 245 D HN -0.028 nan 8.370 nan 0.000 0.549 246 Q N 3.366 123.259 119.800 0.155 0.000 2.385 246 Q HA 0.072 4.412 4.340 0.000 0.000 0.273 246 Q C -1.849 174.277 176.000 0.211 0.000 1.281 246 Q CA -0.935 55.024 55.803 0.260 0.000 0.952 246 Q CB -0.138 28.793 28.738 0.322 0.000 1.419 246 Q HN 0.264 nan 8.270 nan 0.000 0.472 247 P HA -0.186 nan 4.420 nan 0.000 0.270 247 P C -0.388 176.998 177.300 0.144 0.000 1.167 247 P CA 0.670 63.822 63.100 0.087 0.000 0.759 247 P CB 0.405 32.125 31.700 0.033 0.000 0.777 248 K N 1.668 122.121 120.400 0.088 0.000 3.192 248 K HA 0.403 4.723 4.320 0.000 0.000 0.269 248 K C 0.385 177.054 176.600 0.116 0.000 1.270 248 K CA -0.174 56.173 56.287 0.099 0.000 1.249 248 K CB -0.816 31.719 32.500 0.057 0.000 1.528 248 K HN 0.508 nan 8.250 nan 0.000 0.360 249 V N -2.581 117.437 119.914 0.175 0.000 2.667 249 V HA 0.591 4.711 4.120 0.000 0.000 0.308 249 V C 0.203 176.473 176.094 0.294 0.000 1.048 249 V CA -0.757 61.660 62.300 0.195 0.000 0.928 249 V CB 1.250 33.163 31.823 0.150 0.000 1.004 249 V HN 0.336 nan 8.190 nan 0.000 0.444 250 T N 5.884 120.598 114.554 0.266 0.000 2.723 250 T HA 0.068 4.418 4.350 0.000 0.000 0.260 250 T C -2.292 172.653 174.700 0.409 0.000 1.019 250 T CA 0.659 62.924 62.100 0.275 0.000 1.155 250 T CB -0.254 68.760 68.868 0.244 0.000 1.024 250 T HN 0.771 nan 8.240 nan 0.000 0.491 251 P HA 0.069 nan 4.420 nan 0.000 0.275 251 P C -0.215 177.140 177.300 0.092 0.000 1.228 251 P CA -0.708 62.511 63.100 0.199 0.000 0.786 251 P CB 0.493 32.270 31.700 0.129 0.000 0.927 252 W N 5.268 126.371 121.300 -0.329 0.000 2.308 252 W HA 0.092 4.752 4.660 -0.000 0.000 0.324 252 W C -2.253 174.194 176.519 -0.121 0.000 1.387 252 W CA -1.326 55.833 57.345 -0.310 0.000 1.250 252 W CB 0.062 29.318 29.460 -0.341 0.000 1.257 252 W HN 0.457 nan 8.180 nan 0.000 0.554 253 P HA 0.320 nan 4.420 nan 0.000 0.317 253 P C -0.805 176.366 177.300 -0.215 0.000 1.316 253 P CA 0.146 63.097 63.100 -0.248 0.000 0.744 253 P CB 0.390 31.918 31.700 -0.285 0.000 1.521 260 S N -1.242 114.414 115.700 -0.074 0.000 2.660 260 S HA 0.556 5.026 4.470 0.000 0.000 0.264 260 S C 0.162 174.716 174.600 -0.077 0.000 1.131 260 S CA -0.172 57.989 58.200 -0.066 0.000 0.846 260 S CB 0.890 64.056 63.200 -0.057 0.000 1.151 260 S HN 1.263 nan 8.310 nan 0.000 0.486 261 R N 0.310 120.770 120.500 -0.066 0.000 2.319 261 R HA 0.143 4.483 4.340 0.000 0.000 0.204 261 R C -0.403 175.855 176.300 -0.070 0.000 0.954 261 R CA 0.848 56.906 56.100 -0.071 0.000 1.066 261 R CB -0.547 29.717 30.300 -0.060 0.000 0.991 261 R HN 0.654 nan 8.270 nan 0.000 0.486 262 D N -0.659 119.699 120.400 -0.070 0.000 2.389 262 D HA 0.192 4.832 4.640 0.000 0.000 0.206 262 D C 1.060 177.312 176.300 -0.080 0.000 1.055 262 D CA 0.540 54.504 54.000 -0.060 0.000 0.856 262 D CB 0.885 41.657 40.800 -0.047 0.000 0.957 262 D HN 0.330 nan 8.370 nan 0.000 0.509 263 A N -0.380 122.368 122.820 -0.120 0.000 2.055 263 A HA 0.122 4.442 4.320 0.000 0.000 0.205 263 A C 1.990 179.448 177.584 -0.210 0.000 1.235 263 A CA 0.023 51.944 52.037 -0.192 0.000 0.822 263 A CB -0.008 18.848 19.000 -0.240 0.000 0.903 263 A HN 0.001 nan 8.150 nan 0.000 0.473 264 R N -0.930 119.474 120.500 -0.161 0.000 2.189 264 R HA -0.066 4.274 4.340 0.000 0.000 0.223 264 R C 1.582 177.823 176.300 -0.098 0.000 1.092 264 R CA 1.354 57.367 56.100 -0.146 0.000 0.989 264 R CB 0.084 30.310 30.300 -0.125 0.000 0.876 264 R HN 0.410 nan 8.270 nan 0.000 0.457 265 Q N -0.785 118.968 119.800 -0.078 0.000 2.281 265 Q HA 0.110 4.450 4.340 0.000 0.000 0.215 265 Q C 1.089 177.116 176.000 0.044 0.000 0.867 265 Q CA 0.519 56.298 55.803 -0.039 0.000 0.940 265 Q CB 0.789 29.488 28.738 -0.064 0.000 1.111 265 Q HN 0.295 nan 8.270 nan 0.000 0.513 266 Q N -1.003 118.799 119.800 0.004 0.000 2.287 266 Q HA 0.110 4.450 4.340 0.000 0.000 0.201 266 Q C 1.678 177.721 176.000 0.071 0.000 0.946 266 Q CA 0.289 56.118 55.803 0.043 0.000 0.868 266 Q CB 0.312 29.039 28.738 -0.018 0.000 0.967 266 Q HN 0.178 nan 8.270 nan 0.000 0.516 267 R N 0.117 120.555 120.500 -0.104 0.000 2.096 267 R HA -0.190 4.150 4.340 0.000 0.000 0.240 267 R C 2.077 178.394 176.300 0.029 0.000 1.139 267 R CA 1.846 57.829 56.100 -0.195 0.000 0.952 267 R CB -0.484 29.425 30.300 -0.651 0.000 0.854 267 R HN 0.201 nan 8.270 nan 0.000 0.436 268 F N 1.299 121.175 119.950 -0.123 0.000 2.161 268 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 268 F C 2.167 178.011 175.800 0.073 0.000 1.089 268 F CA 1.328 59.294 58.000 -0.057 0.000 1.282 268 F CB -0.276 38.697 39.000 -0.045 0.000 1.010 268 F HN 0.004 nan 8.300 nan 0.000 0.485 269 A N -0.821 122.195 122.820 0.328 0.000 1.930 269 A HA -0.210 4.110 4.320 0.000 0.000 0.217 269 A C 2.002 179.703 177.584 0.195 0.000 1.175 269 A CA 1.698 53.880 52.037 0.240 0.000 0.627 269 A CB -1.304 17.838 19.000 0.237 0.000 0.815 269 A HN 0.623 nan 8.150 nan 0.000 0.443 270 H N -0.967 118.222 119.070 0.198 0.000 2.290 270 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 270 H C 1.702 177.250 175.328 0.367 0.000 1.087 270 H CA 2.374 58.615 56.048 0.322 0.000 1.291 270 H CB -0.418 29.650 29.762 0.510 0.000 1.369 270 H HN 0.539 nan 8.280 nan 0.000 0.492 271 F N -0.209 119.736 119.950 -0.008 0.000 2.084 271 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 271 F C 2.889 178.576 175.800 -0.188 0.000 1.111 271 F CA 1.072 58.979 58.000 -0.155 0.000 1.224 271 F CB -0.471 38.419 39.000 -0.183 0.000 0.991 271 F HN 0.358 nan 8.300 nan 0.000 0.471 272 T N -1.578 112.942 114.554 -0.058 0.000 2.699 272 T HA -0.254 4.096 4.350 0.000 0.000 0.268 272 T C 1.416 176.090 174.700 -0.042 0.000 1.036 272 T CA 1.755 63.785 62.100 -0.118 0.000 1.147 272 T CB -0.703 68.012 68.868 -0.254 0.000 0.862 272 T HN 0.347 nan 8.240 nan 0.000 0.446 273 E N 0.960 121.153 120.200 -0.012 0.000 2.152 273 E HA 0.074 4.424 4.350 0.000 0.000 0.192 273 E C 2.243 178.823 176.600 -0.034 0.000 0.983 273 E CA 0.761 57.157 56.400 -0.007 0.000 0.818 273 E CB -0.285 29.437 29.700 0.037 0.000 0.758 273 E HN 0.487 nan 8.360 nan 0.000 0.467 274 L N 0.523 121.711 121.223 -0.059 0.000 2.044 274 L HA -0.082 4.258 4.340 0.000 0.000 0.205 274 L C 2.608 179.449 176.870 -0.048 0.000 1.075 274 L CA 0.820 55.624 54.840 -0.060 0.000 0.747 274 L CB -0.443 41.534 42.059 -0.137 0.000 0.903 274 L HN 0.116 nan 8.230 nan 0.000 0.435 275 A N 0.548 123.320 122.820 -0.081 0.000 1.927 275 A HA -0.255 4.065 4.320 0.000 0.000 0.220 275 A C 2.232 179.779 177.584 -0.061 0.000 1.185 275 A CA 1.849 53.852 52.037 -0.057 0.000 0.639 275 A CB -0.826 18.191 19.000 0.029 0.000 0.820 275 A HN 0.351 nan 8.150 nan 0.000 0.451 276 I N -0.233 120.288 120.570 -0.082 0.000 2.087 276 I HA -0.345 3.825 4.170 0.000 0.000 0.240 276 I C 2.374 178.422 176.117 -0.115 0.000 1.054 276 I CA 1.963 63.194 61.300 -0.114 0.000 1.311 276 I CB -0.425 37.516 38.000 -0.099 0.000 1.024 276 I HN 0.364 nan 8.210 nan 0.000 0.402 277 I N -0.111 120.387 120.570 -0.120 0.000 2.145 277 I HA -0.407 3.763 4.170 0.000 0.000 0.244 277 I C 2.768 178.788 176.117 -0.161 0.000 1.075 277 I CA 1.759 62.923 61.300 -0.225 0.000 1.332 277 I CB -0.598 37.165 38.000 -0.396 0.000 1.033 277 I HN 0.290 nan 8.210 nan 0.000 0.410 278 S N 0.548 116.255 115.700 0.011 0.000 2.370 278 S HA -0.161 4.309 4.470 0.000 0.000 0.226 278 S C 2.094 176.674 174.600 -0.033 0.000 1.033 278 S CA 1.678 59.910 58.200 0.053 0.000 1.011 278 S CB -0.305 62.901 63.200 0.011 0.000 0.852 278 S HN 0.260 nan 8.310 nan 0.000 0.457 279 V N 1.678 121.548 119.914 -0.074 0.000 2.332 279 V HA -0.230 3.890 4.120 0.000 0.000 0.248 279 V C 2.578 178.617 176.094 -0.091 0.000 1.055 279 V CA 2.220 64.463 62.300 -0.095 0.000 1.038 279 V CB -0.933 30.797 31.823 -0.156 0.000 0.651 279 V HN 0.566 nan 8.190 nan 0.000 0.450 280 Q N -0.392 119.343 119.800 -0.108 0.000 2.170 280 Q HA -0.239 4.101 4.340 0.000 0.000 0.203 280 Q C 2.332 178.277 176.000 -0.091 0.000 0.976 280 Q CA 1.756 57.494 55.803 -0.107 0.000 0.858 280 Q CB -0.159 28.497 28.738 -0.137 0.000 0.907 280 Q HN 0.769 nan 8.270 nan 0.000 0.433 281 E N 0.940 121.086 120.200 -0.090 0.000 2.046 281 E HA -0.168 4.182 4.350 0.000 0.000 0.190 281 E C 1.929 178.528 176.600 -0.002 0.000 0.982 281 E CA 0.637 57.008 56.400 -0.048 0.000 0.800 281 E CB 0.004 29.699 29.700 -0.008 0.000 0.756 281 E HN 0.315 nan 8.360 nan 0.000 0.449 282 I N 0.712 121.272 120.570 -0.017 0.000 2.127 282 I HA -0.295 3.875 4.170 0.000 0.000 0.241 282 I C 2.453 178.545 176.117 -0.043 0.000 1.075 282 I CA 0.988 62.283 61.300 -0.008 0.000 1.334 282 I CB -0.229 37.750 38.000 -0.035 0.000 1.040 282 I HN 0.091 nan 8.210 nan 0.000 0.405 283 V N 0.949 120.820 119.914 -0.072 0.000 2.332 283 V HA -0.347 3.773 4.120 0.000 0.000 0.248 283 V C 2.273 178.312 176.094 -0.090 0.000 1.055 283 V CA 2.389 64.630 62.300 -0.097 0.000 1.038 283 V CB -0.725 31.062 31.823 -0.059 0.000 0.651 283 V HN 0.529 nan 8.190 nan 0.000 0.450 284 D N -0.468 119.906 120.400 -0.043 0.000 2.144 284 D HA -0.236 4.404 4.640 0.000 0.000 0.199 284 D C 1.899 178.199 176.300 0.000 0.000 0.984 284 D CA 1.399 55.387 54.000 -0.020 0.000 0.834 284 D CB -0.222 40.570 40.800 -0.013 0.000 0.955 284 D HN 0.414 nan 8.370 nan 0.000 0.465 285 F N 0.757 120.627 119.950 -0.133 0.000 2.259 285 F HA 0.174 4.701 4.527 0.000 0.000 0.298 285 F C 2.098 177.767 175.800 -0.219 0.000 1.088 285 F CA 1.283 59.197 58.000 -0.143 0.000 1.358 285 F CB -0.462 38.457 39.000 -0.135 0.000 1.040 285 F HN 0.008 nan 8.300 nan 0.000 0.505 286 A N 0.214 122.729 122.820 -0.510 0.000 2.015 286 A HA -0.163 4.157 4.320 0.000 0.000 0.219 286 A C 2.211 179.384 177.584 -0.684 0.000 1.163 286 A CA 1.386 52.878 52.037 -0.908 0.000 0.646 286 A CB -0.679 17.535 19.000 -1.309 0.000 0.806 286 A HN 0.428 nan 8.150 nan 0.000 0.448 287 K N -0.604 119.598 120.400 -0.330 0.000 2.362 287 K HA -0.064 4.256 4.320 0.000 0.000 0.200 287 K C 1.505 178.065 176.600 -0.066 0.000 1.046 287 K CA 0.946 57.209 56.287 -0.040 0.000 0.952 287 K CB 0.047 32.542 32.500 -0.009 0.000 0.753 287 K HN 0.498 nan 8.250 nan 0.000 0.466 288 Q N -0.029 119.632 119.800 -0.230 0.000 2.384 288 Q HA 0.066 4.406 4.340 0.000 0.000 0.207 288 Q C 0.063 175.921 176.000 -0.237 0.000 0.904 288 Q CA 0.243 55.927 55.803 -0.198 0.000 0.933 288 Q CB 0.767 29.382 28.738 -0.206 0.000 1.077 288 Q HN 0.014 nan 8.270 nan 0.000 0.522 289 V N 4.450 124.149 119.914 -0.357 0.000 2.415 289 V HA 0.111 4.231 4.120 0.000 0.000 0.267 289 V C -2.159 174.024 176.094 0.148 0.000 1.042 289 V CA -1.292 60.879 62.300 -0.214 0.000 1.000 289 V CB 0.187 31.757 31.823 -0.420 0.000 1.015 289 V HN 0.019 nan 8.190 nan 0.000 0.478 290 P HA 0.113 nan 4.420 nan 0.000 0.258 290 P C 1.066 178.560 177.300 0.324 0.000 1.172 290 P CA 1.756 64.998 63.100 0.236 0.000 0.762 290 P CB 0.352 32.176 31.700 0.207 0.000 0.764 291 G N 2.824 111.762 108.800 0.230 0.000 2.313 291 G HA2 -0.363 3.597 3.960 0.000 0.000 0.215 291 G HA3 -0.363 3.597 3.960 0.000 0.000 0.215 291 G C 0.922 175.997 174.900 0.292 0.000 1.023 291 G CA 0.140 45.355 45.100 0.192 0.000 0.626 291 G HN 0.471 nan 8.290 nan 0.000 0.503 292 F N 1.723 121.875 119.950 0.338 0.000 2.095 292 F HA 0.140 4.667 4.527 0.000 0.000 0.298 292 F C 2.489 178.360 175.800 0.118 0.000 1.104 292 F CA 2.344 60.499 58.000 0.258 0.000 1.232 292 F CB -0.274 38.752 39.000 0.044 0.000 0.987 292 F HN 0.193 nan 8.300 nan 0.000 0.475 293 L N -0.195 121.093 121.223 0.109 0.000 2.549 293 L HA -0.160 4.180 4.340 0.000 0.000 0.229 293 L C 1.916 178.753 176.870 -0.055 0.000 1.158 293 L CA 0.729 55.566 54.840 -0.005 0.000 0.842 293 L CB -0.568 41.533 42.059 0.071 0.000 0.952 293 L HN 0.320 nan 8.230 nan 0.000 0.452 294 Q N -0.581 119.196 119.800 -0.039 0.000 2.389 294 Q HA 0.085 4.425 4.340 0.000 0.000 0.204 294 Q C 0.705 176.660 176.000 -0.075 0.000 0.944 294 Q CA 0.217 55.996 55.803 -0.040 0.000 0.908 294 Q CB 0.362 29.090 28.738 -0.016 0.000 1.002 294 Q HN 0.476 nan 8.270 nan 0.000 0.493 295 L N -0.281 120.860 121.223 -0.136 0.000 2.482 295 L HA 0.278 4.618 4.340 0.000 0.000 0.242 295 L C 0.822 177.607 176.870 -0.143 0.000 1.210 295 L CA -0.631 54.123 54.840 -0.142 0.000 0.819 295 L CB 0.159 42.100 42.059 -0.197 0.000 1.203 295 L HN 0.057 nan 8.230 nan 0.000 0.495 296 G N -0.736 107.998 108.800 -0.111 0.000 2.400 296 G HA2 0.208 4.168 3.960 0.000 0.000 0.301 296 G HA3 0.208 4.168 3.960 0.000 0.000 0.301 296 G C 0.619 175.460 174.900 -0.098 0.000 1.154 296 G CA -0.505 44.545 45.100 -0.084 0.000 0.852 296 G HN 0.495 nan 8.290 nan 0.000 0.511 297 R N 0.938 121.396 120.500 -0.070 0.000 2.133 297 R HA -0.134 4.206 4.340 0.000 0.000 0.247 297 R C 2.228 178.509 176.300 -0.033 0.000 1.151 297 R CA 1.594 57.664 56.100 -0.051 0.000 0.971 297 R CB -0.297 29.989 30.300 -0.024 0.000 0.866 297 R HN 0.746 nan 8.270 nan 0.000 0.447 298 E N 0.446 120.630 120.200 -0.027 0.000 2.007 298 E HA -0.160 4.190 4.350 0.000 0.000 0.194 298 E C 1.711 178.306 176.600 -0.009 0.000 0.999 298 E CA 1.478 57.871 56.400 -0.011 0.000 0.811 298 E CB -0.361 29.334 29.700 -0.009 0.000 0.762 298 E HN 0.218 nan 8.360 nan 0.000 0.450 299 D N 0.306 120.690 120.400 -0.026 0.000 2.221 299 D HA -0.147 4.493 4.640 0.000 0.000 0.204 299 D C 1.844 178.128 176.300 -0.027 0.000 0.982 299 D CA 0.855 54.845 54.000 -0.018 0.000 0.857 299 D CB -0.152 40.631 40.800 -0.028 0.000 0.934 299 D HN 0.266 nan 8.370 nan 0.000 0.475 300 Q N -0.309 119.434 119.800 -0.094 0.000 2.119 300 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 300 Q C 2.338 178.427 176.000 0.148 0.000 0.972 300 Q CA 0.674 56.431 55.803 -0.077 0.000 0.847 300 Q CB 0.143 28.784 28.738 -0.162 0.000 0.903 300 Q HN 0.377 nan 8.270 nan 0.000 0.433 301 I N 0.414 121.029 120.570 0.075 0.000 2.233 301 I HA -0.230 3.940 4.170 0.000 0.000 0.243 301 I C 2.474 178.640 176.117 0.081 0.000 1.093 301 I CA 0.764 62.112 61.300 0.079 0.000 1.380 301 I CB -0.521 37.507 38.000 0.046 0.000 1.067 301 I HN 0.141 nan 8.210 nan 0.000 0.413 302 A N 1.516 124.376 122.820 0.066 0.000 1.884 302 A HA -0.226 4.094 4.320 0.000 0.000 0.219 302 A C 2.314 179.951 177.584 0.088 0.000 1.197 302 A CA 1.797 53.874 52.037 0.067 0.000 0.637 302 A CB -1.065 17.968 19.000 0.054 0.000 0.827 302 A HN 0.389 nan 8.150 nan 0.000 0.450 303 L N -1.082 120.209 121.223 0.114 0.000 1.994 303 L HA -0.155 4.185 4.340 0.000 0.000 0.208 303 L C 2.602 179.534 176.870 0.103 0.000 1.071 303 L CA 0.823 55.742 54.840 0.131 0.000 0.745 303 L CB -0.580 41.606 42.059 0.212 0.000 0.892 303 L HN 0.323 nan 8.230 nan 0.000 0.431 304 L N 0.491 121.790 121.223 0.126 0.000 2.083 304 L HA -0.215 4.125 4.340 0.000 0.000 0.209 304 L C 2.563 179.467 176.870 0.057 0.000 1.083 304 L CA 1.742 56.615 54.840 0.056 0.000 0.752 304 L CB -0.837 41.265 42.059 0.072 0.000 0.899 304 L HN 0.370 nan 8.230 nan 0.000 0.433 305 K N -0.384 120.062 120.400 0.077 0.000 2.280 305 K HA -0.123 4.197 4.320 0.000 0.000 0.202 305 K C 1.703 178.391 176.600 0.148 0.000 1.047 305 K CA 1.215 57.559 56.287 0.095 0.000 0.942 305 K CB 0.215 32.768 32.500 0.088 0.000 0.739 305 K HN 0.282 nan 8.250 nan 0.000 0.457 306 A N 0.210 123.099 122.820 0.115 0.000 2.140 306 A HA 0.014 4.334 4.320 0.000 0.000 0.209 306 A C 1.775 179.409 177.584 0.083 0.000 1.181 306 A CA 0.706 52.809 52.037 0.111 0.000 0.824 306 A CB 0.047 19.096 19.000 0.082 0.000 0.879 306 A HN 0.400 nan 8.150 nan 0.000 0.480 307 S N -1.370 114.365 115.700 0.059 0.000 2.548 307 S HA -0.026 4.444 4.470 0.000 0.000 0.215 307 S C 1.555 176.171 174.600 0.028 0.000 0.976 307 S CA 1.072 59.286 58.200 0.022 0.000 0.908 307 S CB -0.552 62.639 63.200 -0.015 0.000 0.781 307 S HN 0.329 nan 8.310 nan 0.000 0.519 308 T N 3.128 117.731 114.554 0.081 0.000 2.652 308 T HA -0.057 4.293 4.350 0.000 0.000 0.267 308 T C 1.577 176.346 174.700 0.114 0.000 1.039 308 T CA 1.656 63.822 62.100 0.112 0.000 1.153 308 T CB -0.503 68.474 68.868 0.182 0.000 0.863 308 T HN 0.370 nan 8.240 nan 0.000 0.428 309 I N 1.334 121.968 120.570 0.106 0.000 2.286 309 I HA -0.091 4.079 4.170 0.000 0.000 0.248 309 I C 2.207 178.237 176.117 -0.145 0.000 1.115 309 I CA 1.338 62.543 61.300 -0.158 0.000 1.392 309 I CB -0.489 37.154 38.000 -0.596 0.000 1.065 309 I HN 0.298 nan 8.210 nan 0.000 0.418 310 E N 0.106 120.247 120.200 -0.098 0.000 2.047 310 E HA -0.179 4.171 4.350 0.000 0.000 0.191 310 E C 2.340 178.888 176.600 -0.086 0.000 0.987 310 E CA 1.574 57.905 56.400 -0.115 0.000 0.799 310 E CB -0.178 29.474 29.700 -0.080 0.000 0.752 310 E HN 0.491 nan 8.360 nan 0.000 0.449 311 I N 0.722 121.265 120.570 -0.046 0.000 2.286 311 I HA -0.297 3.873 4.170 0.000 0.000 0.248 311 I C 2.494 178.582 176.117 -0.048 0.000 1.115 311 I CA 1.028 62.309 61.300 -0.032 0.000 1.392 311 I CB -0.233 37.749 38.000 -0.030 0.000 1.065 311 I HN 0.179 nan 8.210 nan 0.000 0.418 312 M N 0.296 119.860 119.600 -0.060 0.000 2.065 312 M HA -0.240 4.240 4.480 0.000 0.000 0.259 312 M C 2.331 178.568 176.300 -0.104 0.000 1.069 312 M CA 2.003 57.249 55.300 -0.090 0.000 1.110 312 M CB -0.407 32.149 32.600 -0.073 0.000 1.328 312 M HN 0.208 nan 8.290 nan 0.000 0.405 313 L N -0.269 120.884 121.223 -0.116 0.000 2.191 313 L HA -0.205 4.135 4.340 0.000 0.000 0.212 313 L C 2.289 179.177 176.870 0.031 0.000 1.103 313 L CA 0.787 55.552 54.840 -0.125 0.000 0.769 313 L CB -0.610 41.269 42.059 -0.301 0.000 0.908 313 L HN 0.360 nan 8.230 nan 0.000 0.438 314 L N -0.711 120.546 121.223 0.056 0.000 2.005 314 L HA -0.166 4.174 4.340 0.000 0.000 0.207 314 L C 2.792 179.767 176.870 0.176 0.000 1.072 314 L CA 1.128 56.106 54.840 0.231 0.000 0.744 314 L CB -0.403 41.770 42.059 0.189 0.000 0.895 314 L HN 0.240 nan 8.230 nan 0.000 0.433 315 E N -0.279 119.923 120.200 0.004 0.000 2.085 315 E HA -0.190 4.160 4.350 0.000 0.000 0.194 315 E C 2.101 178.634 176.600 -0.113 0.000 0.994 315 E CA 1.912 58.241 56.400 -0.118 0.000 0.801 315 E CB -0.372 29.227 29.700 -0.169 0.000 0.743 315 E HN 0.485 nan 8.360 nan 0.000 0.453 316 T N 1.390 115.890 114.554 -0.090 0.000 2.720 316 T HA -0.162 4.188 4.350 0.000 0.000 0.268 316 T C 1.961 176.646 174.700 -0.024 0.000 1.037 316 T CA 1.565 63.621 62.100 -0.074 0.000 1.144 316 T CB -0.221 68.589 68.868 -0.097 0.000 0.864 316 T HN 0.275 nan 8.240 nan 0.000 0.444 317 A N 2.004 124.846 122.820 0.036 0.000 1.855 317 A HA -0.091 4.229 4.320 0.000 0.000 0.215 317 A C 2.290 179.922 177.584 0.080 0.000 1.191 317 A CA 1.863 53.933 52.037 0.055 0.000 0.613 317 A CB -0.691 18.404 19.000 0.158 0.000 0.829 317 A HN 0.491 nan 8.150 nan 0.000 0.442 318 R N -0.526 119.981 120.500 0.012 0.000 2.170 318 R HA -0.106 4.234 4.340 0.000 0.000 0.242 318 R C 1.554 177.773 176.300 -0.135 0.000 1.145 318 R CA 1.763 57.713 56.100 -0.250 0.000 0.984 318 R CB -0.205 29.468 30.300 -1.045 0.000 0.869 318 R HN 0.393 nan 8.270 nan 0.000 0.455 319 R N -0.563 119.896 120.500 -0.069 0.000 2.388 319 R HA 0.069 4.409 4.340 0.000 0.000 0.247 319 R C -0.717 175.615 176.300 0.053 0.000 0.931 319 R CA -0.217 55.867 56.100 -0.026 0.000 1.082 319 R CB 0.243 30.528 30.300 -0.024 0.000 1.135 319 R HN 0.212 nan 8.270 nan 0.000 0.525 320 Y N 0.884 121.144 120.300 -0.066 0.000 2.316 320 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 320 Y C -0.281 175.604 175.900 -0.024 0.000 1.083 320 Y CA -0.855 57.205 58.100 -0.065 0.000 1.206 320 Y CB 0.613 39.015 38.460 -0.097 0.000 1.195 320 Y HN -0.075 nan 8.280 nan 0.000 0.497 321 N N 4.961 123.230 118.700 -0.718 0.000 2.425 321 N HA 0.040 4.780 4.740 0.000 0.000 0.268 321 N C 0.679 175.650 175.510 -0.899 0.000 0.991 321 N CA -0.340 52.344 53.050 -0.610 0.000 0.931 321 N CB 0.499 38.732 38.487 -0.424 0.000 1.130 321 N HN 0.955 nan 8.380 nan 0.000 0.493 322 H N 3.638 122.445 119.070 -0.438 0.000 2.363 322 H HA -0.041 4.515 4.556 0.000 0.000 0.301 322 H C 0.728 175.967 175.328 -0.148 0.000 1.074 322 H CA 1.270 57.186 56.048 -0.220 0.000 1.354 322 H CB 0.043 29.808 29.762 0.005 0.000 1.397 322 H HN 0.716 nan 8.280 nan 0.000 0.516 323 E N 1.525 121.474 120.200 -0.417 0.000 2.077 323 E HA -0.139 4.211 4.350 0.000 0.000 0.193 323 E C 1.969 178.472 176.600 -0.162 0.000 0.989 323 E CA 1.859 58.131 56.400 -0.214 0.000 0.800 323 E CB -0.340 29.196 29.700 -0.273 0.000 0.746 323 E HN 0.583 nan 8.360 nan 0.000 0.452 324 T N -2.117 112.299 114.554 -0.229 0.000 3.060 324 T HA 0.104 4.454 4.350 0.000 0.000 0.249 324 T C 0.553 175.175 174.700 -0.130 0.000 1.079 324 T CA 0.201 62.204 62.100 -0.162 0.000 1.013 324 T CB -0.124 68.641 68.868 -0.171 0.000 0.975 324 T HN 0.255 nan 8.240 nan 0.000 0.518 325 E N -0.307 119.770 120.200 -0.206 0.000 2.805 325 E HA -0.181 4.169 4.350 0.000 0.000 0.266 325 E C -0.607 176.041 176.600 0.079 0.000 1.092 325 E CA 0.351 56.710 56.400 -0.069 0.000 0.781 325 E CB -2.294 27.497 29.700 0.151 0.000 1.379 325 E HN 0.618 nan 8.360 nan 0.000 0.433 326 C N 0.249 119.482 119.300 -0.112 0.000 2.435 326 C HA 0.605 5.065 4.460 0.000 0.000 0.333 326 C C 0.704 175.684 174.990 -0.018 0.000 1.202 326 C CA -0.673 58.361 59.018 0.027 0.000 1.830 326 C CB 0.649 28.356 27.740 -0.056 0.000 2.326 326 C HN 0.223 nan 8.230 nan 0.000 0.507 327 I N 2.275 122.919 120.570 0.122 0.000 2.312 327 I HA 0.252 4.422 4.170 0.000 0.000 0.290 327 I C 0.542 176.707 176.117 0.080 0.000 1.008 327 I CA 0.481 61.871 61.300 0.151 0.000 1.226 327 I CB 1.340 39.499 38.000 0.265 0.000 1.371 327 I HN 0.646 nan 8.210 nan 0.000 0.468 328 T N 6.350 120.928 114.554 0.040 0.000 2.801 328 T HA 0.288 4.638 4.350 0.000 0.000 0.306 328 T C 1.088 175.892 174.700 0.174 0.000 1.020 328 T CA -0.410 61.669 62.100 -0.035 0.000 0.948 328 T CB 0.219 69.027 68.868 -0.100 0.000 0.962 328 T HN 0.303 nan 8.240 nan 0.000 0.465 329 F N 4.137 124.082 119.950 -0.009 0.000 2.075 329 F HA 0.255 4.782 4.527 -0.000 0.000 0.297 329 F C 1.220 176.870 175.800 -0.249 0.000 1.113 329 F CA 0.530 58.439 58.000 -0.151 0.000 1.218 329 F CB -0.677 38.231 39.000 -0.152 0.000 0.984 329 F HN 0.436 nan 8.300 nan 0.000 0.472 330 L N -1.261 120.024 121.223 0.103 0.000 2.170 330 L HA 0.350 4.690 4.340 0.000 0.000 0.247 330 L C -0.293 176.653 176.870 0.128 0.000 1.078 330 L CA -1.434 53.425 54.840 0.033 0.000 0.936 330 L CB 1.759 43.823 42.059 0.008 0.000 1.528 330 L HN -0.226 nan 8.230 nan 0.000 0.455 331 K N 0.434 120.920 120.400 0.143 0.000 2.185 331 K HA 0.116 4.436 4.320 0.000 0.000 0.271 331 K C -0.092 176.598 176.600 0.149 0.000 1.013 331 K CA 0.094 56.437 56.287 0.093 0.000 0.943 331 K CB 0.563 33.099 32.500 0.060 0.000 0.998 331 K HN 0.593 nan 8.250 nan 0.000 0.468 332 D N 1.931 122.332 120.400 0.000 0.000 2.702 332 D HA -0.248 4.393 4.640 0.000 0.000 0.233 332 D C -1.125 174.982 176.300 -0.322 0.000 1.164 332 D CA 0.794 54.712 54.000 -0.137 0.000 0.638 332 D CB -1.646 39.069 40.800 -0.141 0.000 1.041 332 D HN 0.441 nan 8.370 nan 0.000 0.422 333 F N 0.059 119.895 119.950 -0.190 0.000 2.872 333 F HA 0.249 4.776 4.527 -0.000 0.000 0.363 333 F C 0.168 175.554 175.800 -0.690 0.000 1.357 333 F CA -0.378 57.461 58.000 -0.268 0.000 1.174 333 F CB 1.636 40.641 39.000 0.008 0.000 1.860 333 F HN -0.181 nan 8.300 nan 0.000 0.615 334 T N 0.470 114.460 114.554 -0.941 0.000 2.885 334 T HA 0.667 5.017 4.350 0.000 0.000 0.285 334 T C -1.309 172.430 174.700 -1.602 0.000 1.019 334 T CA -0.556 60.937 62.100 -1.012 0.000 1.010 334 T CB 1.585 70.164 68.868 -0.483 0.000 1.022 334 T HN 0.080 nan 8.240 nan 0.000 0.466 335 Y N 0.403 120.521 120.300 -0.303 0.000 2.492 335 Y HA 0.535 5.085 4.550 0.000 0.000 0.346 335 Y C 0.592 176.598 175.900 0.176 0.000 0.997 335 Y CA -1.185 56.869 58.100 -0.077 0.000 1.025 335 Y CB 1.653 40.098 38.460 -0.025 0.000 1.263 335 Y HN 0.738 nan 8.280 nan 0.000 0.454 336 S N 1.155 117.042 115.700 0.312 0.000 2.694 336 S HA 0.413 4.883 4.470 0.000 0.000 0.278 336 S C 0.885 175.624 174.600 0.232 0.000 1.152 336 S CA -0.718 57.629 58.200 0.245 0.000 1.010 336 S CB 1.415 64.706 63.200 0.152 0.000 1.104 336 S HN 0.742 nan 8.310 nan 0.000 0.547 337 K N 0.113 120.436 120.400 -0.128 0.000 2.025 337 K HA -0.113 4.207 4.320 0.000 0.000 0.207 337 K C 1.612 178.226 176.600 0.024 0.000 1.049 337 K CA 1.735 57.704 56.287 -0.530 0.000 0.933 337 K CB -0.550 31.498 32.500 -0.753 0.000 0.714 337 K HN 0.762 nan 8.250 nan 0.000 0.438 338 D N 1.175 121.637 120.400 0.104 0.000 2.263 338 D HA -0.149 4.491 4.640 0.000 0.000 0.208 338 D C 1.291 177.831 176.300 0.400 0.000 0.971 338 D CA 1.038 55.175 54.000 0.229 0.000 0.867 338 D CB 0.100 40.998 40.800 0.164 0.000 0.929 338 D HN 0.099 nan 8.370 nan 0.000 0.492 339 D N -0.717 119.990 120.400 0.512 0.000 2.144 339 D HA -0.147 4.493 4.640 0.000 0.000 0.200 339 D C 1.844 178.610 176.300 0.775 0.000 0.978 339 D CA 0.662 55.105 54.000 0.738 0.000 0.833 339 D CB -0.345 40.893 40.800 0.729 0.000 0.961 339 D HN 0.377 nan 8.370 nan 0.000 0.470 340 F N 0.467 120.730 119.950 0.522 0.000 2.146 340 F HA -0.156 4.371 4.527 0.000 0.000 0.298 340 F C 2.585 178.602 175.800 0.361 0.000 1.096 340 F CA 0.964 59.289 58.000 0.542 0.000 1.275 340 F CB -0.149 39.150 39.000 0.497 0.000 1.008 340 F HN 0.131 nan 8.300 nan 0.000 0.480 341 H N 0.602 119.914 119.070 0.404 0.000 2.326 341 H HA -0.100 4.456 4.556 0.000 0.000 0.301 341 H C 2.464 177.900 175.328 0.179 0.000 1.081 341 H CA 1.459 57.655 56.048 0.246 0.000 1.334 341 H CB 0.044 29.907 29.762 0.167 0.000 1.385 341 H HN 0.152 nan 8.280 nan 0.000 0.504 342 R N 0.201 120.790 120.500 0.148 0.000 2.083 342 R HA -0.106 4.234 4.340 0.000 0.000 0.237 342 R C 2.444 178.690 176.300 -0.089 0.000 1.137 342 R CA 1.005 57.103 56.100 -0.003 0.000 0.951 342 R CB -0.373 29.969 30.300 0.069 0.000 0.851 342 R HN 0.290 nan 8.270 nan 0.000 0.434 343 A N -0.241 122.558 122.820 -0.035 0.000 2.234 343 A HA -0.039 4.281 4.320 0.000 0.000 0.216 343 A C 1.577 179.141 177.584 -0.034 0.000 1.167 343 A CA 1.614 53.506 52.037 -0.242 0.000 0.698 343 A CB -0.359 18.109 19.000 -0.886 0.000 0.779 343 A HN 0.589 nan 8.150 nan 0.000 0.475 344 G N -2.259 106.552 108.800 0.019 0.000 2.253 344 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 344 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 344 G C 0.171 175.171 174.900 0.167 0.000 0.997 344 G CA -0.083 45.077 45.100 0.099 0.000 0.640 344 G HN 0.435 nan 8.290 nan 0.000 0.496 345 L N 1.517 122.889 121.223 0.247 0.000 2.461 345 L HA 0.363 4.703 4.340 0.000 0.000 0.272 345 L C 1.091 178.180 176.870 0.364 0.000 1.197 345 L CA -0.232 54.826 54.840 0.363 0.000 0.836 345 L CB 0.382 42.752 42.059 0.519 0.000 1.105 345 L HN 0.240 nan 8.230 nan 0.000 0.477 346 Q N 0.701 120.719 119.800 0.362 0.000 2.327 346 Q HA 0.040 4.380 4.340 0.000 0.000 0.254 346 Q C 0.970 177.179 176.000 0.349 0.000 0.952 346 Q CA -0.301 55.698 55.803 0.327 0.000 0.884 346 Q CB 1.894 30.778 28.738 0.243 0.000 1.224 346 Q HN 0.562 nan 8.270 nan 0.000 0.422 347 V N 3.119 123.195 119.914 0.270 0.000 2.568 347 V HA -0.259 3.861 4.120 0.000 0.000 0.253 347 V C 1.607 177.798 176.094 0.162 0.000 1.072 347 V CA 1.941 64.335 62.300 0.157 0.000 1.084 347 V CB -0.273 31.573 31.823 0.037 0.000 0.676 347 V HN 0.740 nan 8.190 nan 0.000 0.469 348 E N -0.532 119.778 120.200 0.184 0.000 2.110 348 E HA -0.230 4.120 4.350 0.000 0.000 0.193 348 E C 1.976 178.736 176.600 0.266 0.000 0.988 348 E CA 1.601 58.105 56.400 0.174 0.000 0.804 348 E CB -0.430 29.356 29.700 0.142 0.000 0.745 348 E HN 0.712 nan 8.360 nan 0.000 0.458 349 F N 1.173 121.200 119.950 0.128 0.000 2.188 349 F HA 0.125 4.652 4.527 0.000 0.000 0.289 349 F C 2.167 178.089 175.800 0.204 0.000 1.082 349 F CA 0.061 58.152 58.000 0.152 0.000 1.282 349 F CB -0.424 38.682 39.000 0.177 0.000 1.060 349 F HN -0.176 nan 8.300 nan 0.000 0.493 350 I N 0.825 121.530 120.570 0.225 0.000 2.091 350 I HA -0.431 3.739 4.170 0.000 0.000 0.239 350 I C 2.206 178.380 176.117 0.095 0.000 1.061 350 I CA 1.700 63.086 61.300 0.143 0.000 1.317 350 I CB -0.810 37.297 38.000 0.177 0.000 1.031 350 I HN 0.182 nan 8.210 nan 0.000 0.401 351 N N 0.744 119.477 118.700 0.055 0.000 2.036 351 N HA -0.170 4.570 4.740 0.000 0.000 0.195 351 N C -0.567 174.999 175.510 0.094 0.000 1.037 351 N CA 1.779 54.856 53.050 0.046 0.000 0.855 351 N CB -1.979 36.526 38.487 0.030 0.000 1.033 351 N HN 0.278 nan 8.380 nan 0.000 0.423 352 P HA -0.096 nan 4.420 nan 0.000 0.216 352 P C 1.853 179.188 177.300 0.058 0.000 1.150 352 P CA 0.804 63.950 63.100 0.077 0.000 0.843 352 P CB -0.079 31.678 31.700 0.095 0.000 0.787 353 I N -3.596 116.968 120.570 -0.010 0.000 2.353 353 I HA -0.174 3.996 4.170 0.000 0.000 0.248 353 I C 1.564 177.629 176.117 -0.087 0.000 1.119 353 I CA 1.603 62.853 61.300 -0.084 0.000 1.417 353 I CB -0.367 37.470 38.000 -0.271 0.000 1.078 353 I HN -0.205 nan 8.210 nan 0.000 0.421 354 F N 1.516 121.358 119.950 -0.179 0.000 2.367 354 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 354 F C 2.522 178.184 175.800 -0.231 0.000 1.094 354 F CA 0.923 58.774 58.000 -0.248 0.000 1.409 354 F CB -0.473 38.413 39.000 -0.189 0.000 1.064 354 F HN 0.110 nan 8.300 nan 0.000 0.528 355 E N -0.257 119.978 120.200 0.060 0.000 2.152 355 E HA -0.187 4.163 4.350 0.000 0.000 0.192 355 E C 2.050 178.633 176.600 -0.028 0.000 0.983 355 E CA 0.717 57.124 56.400 0.012 0.000 0.818 355 E CB -0.527 29.202 29.700 0.049 0.000 0.758 355 E HN 0.397 nan 8.360 nan 0.000 0.467 356 F N 0.760 120.626 119.950 -0.141 0.000 2.259 356 F HA -0.080 4.447 4.527 0.000 0.000 0.298 356 F C 2.265 177.940 175.800 -0.208 0.000 1.088 356 F CA 1.165 59.078 58.000 -0.145 0.000 1.358 356 F CB -0.128 38.796 39.000 -0.127 0.000 1.040 356 F HN -0.105 nan 8.300 nan 0.000 0.505 357 S N 0.560 116.072 115.700 -0.314 0.000 2.382 357 S HA -0.154 4.316 4.470 0.000 0.000 0.228 357 S C 1.976 176.238 174.600 -0.564 0.000 1.027 357 S CA 1.273 59.146 58.200 -0.545 0.000 0.991 357 S CB -0.272 62.359 63.200 -0.947 0.000 0.823 357 S HN 0.420 nan 8.310 nan 0.000 0.469 358 R N 1.070 121.278 120.500 -0.486 0.000 2.090 358 R HA 0.111 4.451 4.340 0.000 0.000 0.228 358 R C 2.616 178.788 176.300 -0.212 0.000 1.110 358 R CA 1.057 57.008 56.100 -0.250 0.000 0.973 358 R CB -0.458 29.766 30.300 -0.128 0.000 0.869 358 R HN 0.375 nan 8.270 nan 0.000 0.440 359 A N 1.284 123.937 122.820 -0.279 0.000 1.908 359 A HA -0.178 4.142 4.320 0.000 0.000 0.218 359 A C 2.124 179.511 177.584 -0.329 0.000 1.181 359 A CA 1.310 53.182 52.037 -0.274 0.000 0.627 359 A CB -0.315 18.506 19.000 -0.298 0.000 0.818 359 A HN 0.095 nan 8.150 nan 0.000 0.445 360 M N -0.652 118.650 119.600 -0.497 0.000 2.080 360 M HA -0.134 4.346 4.480 0.000 0.000 0.260 360 M C 2.238 178.433 176.300 -0.175 0.000 1.068 360 M CA 1.905 56.965 55.300 -0.399 0.000 1.109 360 M CB -1.245 31.090 32.600 -0.441 0.000 1.342 360 M HN 0.604 nan 8.290 nan 0.000 0.405 361 R N 0.054 120.492 120.500 -0.103 0.000 2.152 361 R HA -0.150 4.190 4.340 0.000 0.000 0.232 361 R C 2.074 178.341 176.300 -0.054 0.000 1.117 361 R CA 1.338 57.430 56.100 -0.014 0.000 0.981 361 R CB -0.136 30.198 30.300 0.057 0.000 0.870 361 R HN 0.177 nan 8.270 nan 0.000 0.451 362 R N 0.169 120.615 120.500 -0.089 0.000 2.200 362 R HA -0.015 4.325 4.340 0.000 0.000 0.234 362 R C 1.851 178.108 176.300 -0.072 0.000 1.127 362 R CA 1.006 57.056 56.100 -0.083 0.000 0.989 362 R CB -0.036 30.209 30.300 -0.091 0.000 0.869 362 R HN 0.293 nan 8.270 nan 0.000 0.459 363 L N -1.388 119.785 121.223 -0.082 0.000 2.529 363 L HA 0.250 4.590 4.340 0.000 0.000 0.223 363 L C 0.900 177.750 176.870 -0.034 0.000 1.113 363 L CA 0.293 55.093 54.840 -0.066 0.000 0.861 363 L CB 0.019 42.019 42.059 -0.099 0.000 1.012 363 L HN 0.361 nan 8.230 nan 0.000 0.461 364 G N 2.027 110.815 108.800 -0.019 0.000 2.350 364 G HA2 -0.266 3.694 3.960 0.000 0.000 0.298 364 G HA3 -0.266 3.694 3.960 0.000 0.000 0.298 364 G C 0.119 175.048 174.900 0.048 0.000 1.037 364 G CA -0.041 45.070 45.100 0.019 0.000 1.074 364 G HN 0.223 nan 8.290 nan 0.000 0.511 365 L N 0.239 121.491 121.223 0.048 0.000 2.417 365 L HA 0.447 4.787 4.340 0.000 0.000 0.268 365 L C 0.911 177.913 176.870 0.220 0.000 1.158 365 L CA -0.370 54.507 54.840 0.061 0.000 0.819 365 L CB 0.506 42.433 42.059 -0.220 0.000 1.112 365 L HN 0.549 nan 8.230 nan 0.000 0.458 366 D N -0.325 120.210 120.400 0.224 0.000 2.595 366 D HA 0.147 4.787 4.640 0.000 0.000 0.268 366 D C 0.216 176.672 176.300 0.260 0.000 1.181 366 D CA -0.559 53.578 54.000 0.228 0.000 1.085 366 D CB 0.430 41.345 40.800 0.192 0.000 1.186 366 D HN 0.469 nan 8.370 nan 0.000 0.621 367 D N -0.773 119.716 120.400 0.148 0.000 2.178 367 D HA 0.001 4.641 4.640 0.000 0.000 0.202 367 D C 1.824 178.163 176.300 0.065 0.000 0.974 367 D CA 1.682 55.735 54.000 0.088 0.000 0.841 367 D CB -0.171 40.647 40.800 0.030 0.000 0.953 367 D HN 0.423 nan 8.370 nan 0.000 0.478 368 A N 0.922 123.753 122.820 0.018 0.000 1.897 368 A HA -0.162 4.158 4.320 0.000 0.000 0.215 368 A C 1.970 179.446 177.584 -0.179 0.000 1.181 368 A CA 1.086 53.034 52.037 -0.148 0.000 0.620 368 A CB -0.375 18.381 19.000 -0.406 0.000 0.821 368 A HN 0.145 nan 8.150 nan 0.000 0.443 369 E N -1.406 118.737 120.200 -0.094 0.000 2.106 369 E HA -0.175 4.175 4.350 0.000 0.000 0.192 369 E C 1.786 178.380 176.600 -0.009 0.000 0.984 369 E CA 1.289 57.662 56.400 -0.044 0.000 0.806 369 E CB -0.321 29.414 29.700 0.058 0.000 0.750 369 E HN 0.775 nan 8.360 nan 0.000 0.458 370 Y N 1.085 121.372 120.300 -0.020 0.000 2.163 370 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 370 Y C 2.563 178.435 175.900 -0.046 0.000 1.136 370 Y CA 1.182 59.266 58.100 -0.028 0.000 1.147 370 Y CB -0.323 38.108 38.460 -0.048 0.000 0.987 370 Y HN 0.044 nan 8.280 nan 0.000 0.509 371 A N 0.140 123.026 122.820 0.109 0.000 1.883 371 A HA -0.214 4.106 4.320 0.000 0.000 0.217 371 A C 2.222 179.853 177.584 0.080 0.000 1.186 371 A CA 1.862 53.934 52.037 0.058 0.000 0.624 371 A CB -1.182 17.854 19.000 0.060 0.000 0.822 371 A HN 0.492 nan 8.150 nan 0.000 0.444 372 L N -1.474 119.779 121.223 0.049 0.000 2.083 372 L HA -0.169 4.171 4.340 0.000 0.000 0.209 372 L C 2.561 179.473 176.870 0.070 0.000 1.083 372 L CA 1.097 55.975 54.840 0.064 0.000 0.752 372 L CB -0.401 41.686 42.059 0.047 0.000 0.899 372 L HN 0.407 nan 8.230 nan 0.000 0.433 373 L N -0.502 120.750 121.223 0.049 0.000 2.156 373 L HA -0.119 4.221 4.340 0.000 0.000 0.208 373 L C 2.216 179.112 176.870 0.043 0.000 1.095 373 L CA 1.351 56.217 54.840 0.042 0.000 0.770 373 L CB -0.079 41.966 42.059 -0.023 0.000 0.914 373 L HN 0.101 nan 8.230 nan 0.000 0.439 374 I N -1.266 119.332 120.570 0.048 0.000 2.353 374 I HA -0.220 3.950 4.170 0.000 0.000 0.248 374 I C 2.491 178.605 176.117 -0.005 0.000 1.119 374 I CA 0.873 62.196 61.300 0.038 0.000 1.417 374 I CB -0.428 37.601 38.000 0.047 0.000 1.078 374 I HN 0.280 nan 8.210 nan 0.000 0.421 375 A N 1.428 124.226 122.820 -0.036 0.000 1.845 375 A HA -0.187 4.133 4.320 0.000 0.000 0.215 375 A C 2.271 179.803 177.584 -0.086 0.000 1.195 375 A CA 1.434 53.329 52.037 -0.237 0.000 0.616 375 A CB -0.926 17.725 19.000 -0.582 0.000 0.832 375 A HN 0.313 nan 8.150 nan 0.000 0.443 376 I N 0.442 121.051 120.570 0.065 0.000 2.229 376 I HA -0.363 3.807 4.170 0.000 0.000 0.250 376 I C 2.553 178.756 176.117 0.144 0.000 1.096 376 I CA 1.757 63.178 61.300 0.201 0.000 1.358 376 I CB -0.472 37.640 38.000 0.188 0.000 1.047 376 I HN 0.548 nan 8.210 nan 0.000 0.422 377 N N 1.505 120.239 118.700 0.056 0.000 2.142 377 N HA -0.172 4.568 4.740 0.000 0.000 0.186 377 N C 1.998 177.503 175.510 -0.008 0.000 1.023 377 N CA 1.445 54.512 53.050 0.029 0.000 0.852 377 N CB -0.035 38.456 38.487 0.007 0.000 0.998 377 N HN 0.312 nan 8.380 nan 0.000 0.424 378 I N 0.178 120.673 120.570 -0.126 0.000 2.264 378 I HA -0.230 3.940 4.170 0.000 0.000 0.248 378 I C 0.463 176.475 176.117 -0.175 0.000 1.111 378 I CA 0.928 62.072 61.300 -0.259 0.000 1.382 378 I CB -0.255 37.385 38.000 -0.599 0.000 1.060 378 I HN 0.007 nan 8.210 nan 0.000 0.418 379 F N 1.176 121.184 119.950 0.096 0.000 2.871 379 F HA 0.177 4.704 4.527 -0.000 0.000 0.317 379 F C 0.775 176.633 175.800 0.096 0.000 1.193 379 F CA -0.252 57.822 58.000 0.122 0.000 1.311 379 F CB -0.661 38.430 39.000 0.152 0.000 1.380 379 F HN -0.204 nan 8.300 nan 0.000 0.557 380 S N 0.826 116.657 115.700 0.219 0.000 2.399 380 S HA 0.406 4.876 4.470 0.000 0.000 0.301 380 S C 1.392 176.074 174.600 0.136 0.000 1.093 380 S CA -0.257 58.033 58.200 0.151 0.000 1.077 380 S CB 1.195 64.454 63.200 0.098 0.000 0.980 380 S HN 0.543 nan 8.310 nan 0.000 0.494 381 A N 3.190 126.085 122.820 0.124 0.000 1.940 381 A HA -0.174 4.146 4.320 0.000 0.000 0.219 381 A C 1.859 179.486 177.584 0.072 0.000 1.176 381 A CA 1.797 53.891 52.037 0.095 0.000 0.631 381 A CB -0.430 18.614 19.000 0.074 0.000 0.814 381 A HN 0.815 nan 8.150 nan 0.000 0.446 382 D N -0.414 120.024 120.400 0.063 0.000 2.378 382 D HA -0.073 4.567 4.640 0.000 0.000 0.227 382 D C 0.395 176.725 176.300 0.049 0.000 1.012 382 D CA -0.021 54.009 54.000 0.049 0.000 0.905 382 D CB -0.391 40.434 40.800 0.042 0.000 0.895 382 D HN 0.149 nan 8.370 nan 0.000 0.532 383 R N 1.316 121.852 120.500 0.060 0.000 2.623 383 R HA 0.199 4.539 4.340 0.000 0.000 0.271 383 R C -2.175 174.156 176.300 0.051 0.000 1.043 383 R CA -1.552 54.583 56.100 0.058 0.000 1.083 383 R CB -0.791 29.551 30.300 0.070 0.000 0.974 383 R HN 0.120 nan 8.270 nan 0.000 0.436 384 P HA -0.042 nan 4.420 nan 0.000 0.264 384 P C -0.317 177.006 177.300 0.038 0.000 1.179 384 P CA 0.420 63.544 63.100 0.040 0.000 0.763 384 P CB 0.258 31.982 31.700 0.041 0.000 0.806 385 N N -1.301 117.417 118.700 0.030 0.000 2.753 385 N HA -0.155 4.585 4.740 0.000 0.000 0.251 385 N C -0.561 174.965 175.510 0.027 0.000 1.097 385 N CA 0.527 53.592 53.050 0.025 0.000 0.786 385 N CB -2.227 36.273 38.487 0.022 0.000 1.137 385 N HN 0.115 nan 8.380 nan 0.000 0.566 386 V N 0.951 120.885 119.914 0.034 0.000 2.585 386 V HA -0.053 4.067 4.120 0.000 0.000 0.296 386 V C 1.637 177.746 176.094 0.024 0.000 1.035 386 V CA 0.398 62.719 62.300 0.036 0.000 1.084 386 V CB 1.425 33.277 31.823 0.050 0.000 0.953 386 V HN 0.285 nan 8.190 nan 0.000 0.483 387 Q N 2.508 122.318 119.800 0.017 0.000 2.089 387 Q HA 0.019 4.359 4.340 0.000 0.000 0.195 387 Q C 0.326 176.331 176.000 0.009 0.000 0.963 387 Q CA 0.978 56.786 55.803 0.009 0.000 0.834 387 Q CB 0.285 29.024 28.738 0.001 0.000 0.906 387 Q HN 0.774 nan 8.270 nan 0.000 0.452 388 E N 1.043 121.249 120.200 0.010 0.000 2.884 388 E HA 0.106 4.456 4.350 0.000 0.000 0.221 388 E C -2.020 174.592 176.600 0.020 0.000 1.137 388 E CA -1.423 54.982 56.400 0.009 0.000 1.160 388 E CB 0.971 30.670 29.700 -0.002 0.000 1.385 388 E HN 0.217 nan 8.360 nan 0.000 0.442 389 P HA -0.225 nan 4.420 nan 0.000 0.213 389 P C 1.620 178.938 177.300 0.030 0.000 1.170 389 P CA 1.447 64.570 63.100 0.038 0.000 0.898 389 P CB 0.125 31.846 31.700 0.034 0.000 0.787 390 G N -0.121 108.689 108.800 0.018 0.000 2.507 390 G HA2 -0.295 3.665 3.960 0.000 0.000 0.221 390 G HA3 -0.295 3.665 3.960 0.000 0.000 0.221 390 G C 1.946 176.845 174.900 -0.002 0.000 1.119 390 G CA 0.893 45.998 45.100 0.008 0.000 0.751 390 G HN 0.292 nan 8.290 nan 0.000 0.574 391 R N -0.607 119.892 120.500 -0.002 0.000 2.066 391 R HA 0.086 4.426 4.340 0.000 0.000 0.224 391 R C 2.747 179.034 176.300 -0.022 0.000 1.122 391 R CA 0.901 56.990 56.100 -0.019 0.000 0.974 391 R CB -0.266 30.023 30.300 -0.017 0.000 0.871 391 R HN 0.239 nan 8.270 nan 0.000 0.435 392 V N 1.421 121.350 119.914 0.024 0.000 2.332 392 V HA -0.277 3.843 4.120 0.000 0.000 0.248 392 V C 2.256 178.372 176.094 0.038 0.000 1.055 392 V CA 2.258 64.605 62.300 0.079 0.000 1.038 392 V CB -0.532 31.382 31.823 0.151 0.000 0.651 392 V HN 0.476 nan 8.190 nan 0.000 0.450 393 E N 0.097 120.318 120.200 0.036 0.000 2.077 393 E HA -0.225 4.125 4.350 0.000 0.000 0.193 393 E C 2.238 178.825 176.600 -0.022 0.000 0.989 393 E CA 1.310 57.728 56.400 0.030 0.000 0.800 393 E CB -0.234 29.485 29.700 0.032 0.000 0.746 393 E HN 0.577 nan 8.360 nan 0.000 0.452 394 A N 1.028 123.817 122.820 -0.050 0.000 1.902 394 A HA -0.153 4.167 4.320 0.000 0.000 0.217 394 A C 2.178 179.671 177.584 -0.153 0.000 1.181 394 A CA 1.081 53.070 52.037 -0.080 0.000 0.623 394 A CB -0.663 18.294 19.000 -0.072 0.000 0.818 394 A HN 0.341 nan 8.150 nan 0.000 0.443 395 L N -0.834 120.239 121.223 -0.250 0.000 2.265 395 L HA -0.203 4.137 4.340 0.000 0.000 0.215 395 L C 2.796 179.329 176.870 -0.561 0.000 1.117 395 L CA 1.443 55.969 54.840 -0.523 0.000 0.782 395 L CB -0.277 41.255 42.059 -0.877 0.000 0.914 395 L HN 0.620 nan 8.230 nan 0.000 0.441 396 Q N -0.627 119.034 119.800 -0.232 0.000 2.089 396 Q HA -0.172 4.168 4.340 0.000 0.000 0.195 396 Q C 2.182 178.244 176.000 0.104 0.000 0.963 396 Q CA 0.795 56.649 55.803 0.085 0.000 0.834 396 Q CB 0.154 29.006 28.738 0.190 0.000 0.906 396 Q HN 0.470 nan 8.270 nan 0.000 0.452 397 Q N 0.122 119.928 119.800 0.009 0.000 2.133 397 Q HA -0.181 4.159 4.340 0.000 0.000 0.208 397 Q C -0.642 175.328 176.000 -0.050 0.000 0.991 397 Q CA 1.790 57.596 55.803 0.003 0.000 0.867 397 Q CB -1.795 26.932 28.738 -0.018 0.000 0.911 397 Q HN 0.455 nan 8.270 nan 0.000 0.417 398 P HA -0.171 nan 4.420 nan 0.000 0.216 398 P C 1.069 178.209 177.300 -0.267 0.000 1.150 398 P CA 1.379 64.311 63.100 -0.281 0.000 0.843 398 P CB -0.286 31.129 31.700 -0.476 0.000 0.787 399 Y N -1.268 119.056 120.300 0.040 0.000 2.243 399 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 399 Y C 2.454 178.405 175.900 0.084 0.000 1.124 399 Y CA 0.564 58.711 58.100 0.078 0.000 1.159 399 Y CB -1.566 36.981 38.460 0.147 0.000 1.008 399 Y HN -0.269 nan 8.280 nan 0.000 0.527 400 V N 0.389 120.441 119.914 0.230 0.000 2.231 400 V HA -0.329 3.791 4.120 0.000 0.000 0.248 400 V C 2.251 178.402 176.094 0.095 0.000 1.054 400 V CA 2.180 64.611 62.300 0.218 0.000 1.015 400 V CB -0.637 31.314 31.823 0.215 0.000 0.638 400 V HN 0.410 nan 8.190 nan 0.000 0.444 401 E N 0.069 120.286 120.200 0.027 0.000 2.068 401 E HA -0.360 3.990 4.350 0.000 0.000 0.207 401 E C 2.347 178.917 176.600 -0.050 0.000 1.032 401 E CA 1.816 58.190 56.400 -0.043 0.000 0.839 401 E CB -0.470 29.202 29.700 -0.046 0.000 0.758 401 E HN 0.591 nan 8.360 nan 0.000 0.457 402 A N 1.128 123.946 122.820 -0.005 0.000 1.927 402 A HA -0.237 4.083 4.320 0.000 0.000 0.220 402 A C 2.202 179.805 177.584 0.032 0.000 1.185 402 A CA 1.729 53.779 52.037 0.022 0.000 0.639 402 A CB -0.711 18.323 19.000 0.056 0.000 0.820 402 A HN 0.246 nan 8.150 nan 0.000 0.451 403 L N -1.159 120.085 121.223 0.036 0.000 2.056 403 L HA -0.088 4.252 4.340 0.000 0.000 0.207 403 L C 2.282 179.054 176.870 -0.164 0.000 1.078 403 L CA 1.914 56.782 54.840 0.047 0.000 0.749 403 L CB -0.560 41.620 42.059 0.203 0.000 0.901 403 L HN 0.387 nan 8.230 nan 0.000 0.433 404 L N -1.070 119.850 121.223 -0.505 0.000 1.971 404 L HA -0.252 4.088 4.340 0.000 0.000 0.215 404 L C 2.709 179.382 176.870 -0.329 0.000 1.072 404 L CA 2.343 56.695 54.840 -0.812 0.000 0.758 404 L CB -1.156 40.538 42.059 -0.609 0.000 0.889 404 L HN 0.428 nan 8.230 nan 0.000 0.433 405 S N -2.273 113.332 115.700 -0.158 0.000 2.382 405 S HA -0.245 4.225 4.470 0.000 0.000 0.228 405 S C 2.031 176.639 174.600 0.014 0.000 1.027 405 S CA 1.199 59.363 58.200 -0.060 0.000 0.991 405 S CB -0.595 62.591 63.200 -0.023 0.000 0.823 405 S HN 0.601 nan 8.310 nan 0.000 0.469 406 Y N 2.563 122.814 120.300 -0.081 0.000 2.133 406 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 406 Y C 2.845 178.725 175.900 -0.032 0.000 1.134 406 Y CA 2.428 60.507 58.100 -0.034 0.000 1.133 406 Y CB -1.144 37.314 38.460 -0.003 0.000 0.987 406 Y HN 0.481 nan 8.280 nan 0.000 0.502 407 T N -1.402 113.210 114.554 0.096 0.000 2.759 407 T HA -0.229 4.121 4.350 0.000 0.000 0.269 407 T C 2.035 176.704 174.700 -0.051 0.000 1.042 407 T CA 1.603 63.718 62.100 0.024 0.000 1.140 407 T CB -0.514 68.419 68.868 0.109 0.000 0.864 407 T HN 0.324 nan 8.240 nan 0.000 0.455 408 R N 0.456 120.915 120.500 -0.069 0.000 2.091 408 R HA 0.027 4.367 4.340 0.000 0.000 0.238 408 R C 2.511 178.765 176.300 -0.077 0.000 1.136 408 R CA 1.792 57.854 56.100 -0.064 0.000 0.959 408 R CB -0.539 29.721 30.300 -0.067 0.000 0.856 408 R HN 0.489 nan 8.270 nan 0.000 0.437 409 I N 0.319 120.821 120.570 -0.113 0.000 2.286 409 I HA -0.251 3.919 4.170 0.000 0.000 0.245 409 I C 2.538 178.555 176.117 -0.167 0.000 1.104 409 I CA 1.135 62.353 61.300 -0.137 0.000 1.397 409 I CB -0.198 37.700 38.000 -0.169 0.000 1.072 409 I HN 0.099 nan 8.210 nan 0.000 0.417 410 K N 1.130 121.387 120.400 -0.239 0.000 2.097 410 K HA -0.042 4.279 4.320 0.000 0.000 0.205 410 K C 0.521 177.060 176.600 -0.101 0.000 1.050 410 K CA 1.246 57.408 56.287 -0.208 0.000 0.938 410 K CB 0.261 32.601 32.500 -0.267 0.000 0.718 410 K HN 0.181 nan 8.250 nan 0.000 0.442 411 R N -0.130 120.329 120.500 -0.068 0.000 2.754 411 R HA 0.137 4.477 4.340 0.000 0.000 0.255 411 R C -2.313 173.972 176.300 -0.025 0.000 1.723 411 R CA -0.969 55.110 56.100 -0.035 0.000 1.596 411 R CB 1.505 31.796 30.300 -0.015 0.000 1.424 411 R HN 0.148 nan 8.270 nan 0.000 0.662 412 P HA -0.163 nan 4.420 nan 0.000 0.220 412 P C 0.575 177.868 177.300 -0.012 0.000 1.148 412 P CA 1.146 64.232 63.100 -0.024 0.000 0.803 412 P CB 0.537 32.220 31.700 -0.029 0.000 0.782 413 Q N -0.310 119.483 119.800 -0.012 0.000 2.431 413 Q HA 0.025 4.365 4.340 0.000 0.000 0.210 413 Q C 0.068 176.067 176.000 -0.000 0.000 0.958 413 Q CA 0.642 56.442 55.803 -0.006 0.000 0.957 413 Q CB -0.466 28.267 28.738 -0.008 0.000 1.007 413 Q HN 0.191 nan 8.270 nan 0.000 0.511 414 D N -1.104 119.298 120.400 0.004 0.000 2.621 414 D HA 0.101 4.741 4.640 0.000 0.000 0.274 414 D C 0.177 176.495 176.300 0.030 0.000 1.215 414 D CA -0.051 53.957 54.000 0.013 0.000 0.810 414 D CB 0.235 41.040 40.800 0.009 0.000 1.248 414 D HN -0.052 nan 8.370 nan 0.000 0.517 415 Q N 0.501 120.321 119.800 0.033 0.000 2.181 415 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 415 Q C 1.569 177.617 176.000 0.081 0.000 0.980 415 Q CA 1.016 56.852 55.803 0.055 0.000 0.862 415 Q CB 0.292 29.056 28.738 0.044 0.000 0.905 415 Q HN 0.562 nan 8.270 nan 0.000 0.429 416 L N 0.203 121.458 121.223 0.053 0.000 2.551 416 L HA -0.059 4.281 4.340 0.000 0.000 0.228 416 L C 2.349 179.245 176.870 0.042 0.000 1.153 416 L CA 0.317 55.183 54.840 0.045 0.000 0.851 416 L CB -0.330 41.740 42.059 0.019 0.000 0.959 416 L HN 0.188 nan 8.230 nan 0.000 0.451 417 R N 0.182 120.719 120.500 0.061 0.000 2.115 417 R HA -0.203 4.137 4.340 0.000 0.000 0.230 417 R C 2.281 178.644 176.300 0.104 0.000 1.111 417 R CA 1.297 57.432 56.100 0.058 0.000 0.976 417 R CB -0.161 30.173 30.300 0.056 0.000 0.870 417 R HN 0.249 nan 8.270 nan 0.000 0.445 418 F N 1.938 121.891 119.950 0.006 0.000 2.146 418 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 418 F C -1.254 174.552 175.800 0.011 0.000 1.096 418 F CA 0.346 58.355 58.000 0.015 0.000 1.275 418 F CB -0.834 38.181 39.000 0.025 0.000 1.008 418 F HN 0.012 nan 8.300 nan 0.000 0.480 419 P HA -0.081 nan 4.420 nan 0.000 0.221 419 P C 1.401 178.574 177.300 -0.211 0.000 1.150 419 P CA 1.599 64.517 63.100 -0.303 0.000 0.800 419 P CB -0.107 31.525 31.700 -0.114 0.000 0.787 420 R N -1.428 118.997 120.500 -0.125 0.000 2.120 420 R HA -0.028 4.312 4.340 0.000 0.000 0.234 420 R C 2.284 178.512 176.300 -0.119 0.000 1.123 420 R CA 1.281 57.324 56.100 -0.095 0.000 0.975 420 R CB -0.576 29.688 30.300 -0.061 0.000 0.866 420 R HN 0.246 nan 8.270 nan 0.000 0.446 421 M N 0.340 119.851 119.600 -0.149 0.000 2.062 421 M HA -0.169 4.311 4.480 0.000 0.000 0.259 421 M C 2.155 178.356 176.300 -0.164 0.000 1.076 421 M CA 1.699 56.914 55.300 -0.141 0.000 1.122 421 M CB -0.185 32.364 32.600 -0.086 0.000 1.312 421 M HN 0.120 nan 8.290 nan 0.000 0.412 422 L N -0.585 120.462 121.223 -0.294 0.000 2.051 422 L HA -0.305 4.035 4.340 0.000 0.000 0.214 422 L C 2.605 179.402 176.870 -0.121 0.000 1.076 422 L CA 1.158 55.861 54.840 -0.228 0.000 0.758 422 L CB -0.747 41.106 42.059 -0.343 0.000 0.890 422 L HN 0.395 nan 8.230 nan 0.000 0.433 423 M N -0.047 119.479 119.600 -0.122 0.000 2.192 423 M HA -0.240 4.240 4.480 0.000 0.000 0.256 423 M C 2.102 178.399 176.300 -0.004 0.000 1.076 423 M CA 1.725 56.989 55.300 -0.059 0.000 1.075 423 M CB -0.435 32.129 32.600 -0.060 0.000 1.368 423 M HN 0.007 nan 8.290 nan 0.000 0.406 424 K N -0.332 120.074 120.400 0.009 0.000 2.209 424 K HA -0.039 4.281 4.320 0.000 0.000 0.204 424 K C 1.948 178.628 176.600 0.134 0.000 1.048 424 K CA 1.129 57.493 56.287 0.130 0.000 0.940 424 K CB -0.752 31.815 32.500 0.111 0.000 0.729 424 K HN 0.433 nan 8.250 nan 0.000 0.451 425 L N 0.406 121.657 121.223 0.047 0.000 2.131 425 L HA -0.152 4.188 4.340 0.000 0.000 0.210 425 L C 2.299 179.178 176.870 0.014 0.000 1.092 425 L CA 0.578 55.432 54.840 0.024 0.000 0.759 425 L CB -0.530 41.535 42.059 0.011 0.000 0.903 425 L HN -0.135 nan 8.230 nan 0.000 0.435 426 V N -0.883 119.041 119.914 0.017 0.000 2.295 426 V HA -0.265 3.855 4.120 0.000 0.000 0.246 426 V C 2.499 178.602 176.094 0.015 0.000 1.049 426 V CA 2.142 64.449 62.300 0.012 0.000 1.024 426 V CB -0.492 31.336 31.823 0.010 0.000 0.648 426 V HN 0.400 nan 8.190 nan 0.000 0.447 427 S N 0.084 115.810 115.700 0.044 0.000 2.402 427 S HA -0.034 4.436 4.470 0.000 0.000 0.229 427 S C 1.864 176.418 174.600 -0.078 0.000 1.021 427 S CA 1.145 59.368 58.200 0.038 0.000 0.974 427 S CB -0.351 62.952 63.200 0.171 0.000 0.800 427 S HN 0.469 nan 8.310 nan 0.000 0.484 428 L N 0.766 121.916 121.223 -0.122 0.000 2.265 428 L HA -0.057 4.283 4.340 0.000 0.000 0.215 428 L C 2.692 179.493 176.870 -0.115 0.000 1.117 428 L CA 0.719 55.426 54.840 -0.221 0.000 0.782 428 L CB -0.337 41.616 42.059 -0.176 0.000 0.914 428 L HN 0.160 nan 8.230 nan 0.000 0.441 429 R N -0.442 120.024 120.500 -0.056 0.000 2.062 429 R HA -0.039 4.301 4.340 0.000 0.000 0.226 429 R C 2.296 178.582 176.300 -0.023 0.000 1.125 429 R CA 1.498 57.581 56.100 -0.028 0.000 0.966 429 R CB -1.146 29.149 30.300 -0.009 0.000 0.861 429 R HN 0.235 nan 8.270 nan 0.000 0.433 430 T N 2.349 116.892 114.554 -0.018 0.000 2.699 430 T HA -0.129 4.221 4.350 0.000 0.000 0.268 430 T C 2.043 176.748 174.700 0.007 0.000 1.036 430 T CA 1.256 63.354 62.100 -0.003 0.000 1.147 430 T CB -0.262 68.611 68.868 0.008 0.000 0.862 430 T HN 0.063 nan 8.240 nan 0.000 0.446 431 L N 0.649 121.860 121.223 -0.021 0.000 2.042 431 L HA -0.108 4.232 4.340 0.000 0.000 0.210 431 L C 2.823 179.737 176.870 0.073 0.000 1.076 431 L CA 1.232 56.086 54.840 0.023 0.000 0.749 431 L CB -0.537 41.443 42.059 -0.131 0.000 0.893 431 L HN 0.219 nan 8.230 nan 0.000 0.432 432 S N -1.333 114.365 115.700 -0.004 0.000 2.382 432 S HA -0.191 4.279 4.470 0.000 0.000 0.228 432 S C 2.218 176.831 174.600 0.022 0.000 1.027 432 S CA 1.693 59.892 58.200 -0.001 0.000 0.991 432 S CB -0.095 63.093 63.200 -0.021 0.000 0.823 432 S HN 0.433 nan 8.310 nan 0.000 0.469 433 S N 0.440 116.143 115.700 0.005 0.000 2.371 433 S HA -0.029 4.441 4.470 0.000 0.000 0.224 433 S C 1.899 176.470 174.600 -0.047 0.000 1.029 433 S CA 1.199 59.387 58.200 -0.019 0.000 0.978 433 S CB -0.354 62.835 63.200 -0.018 0.000 0.833 433 S HN 0.419 nan 8.310 nan 0.000 0.466 434 V N 2.276 122.189 119.914 -0.002 0.000 2.332 434 V HA -0.234 3.886 4.120 0.000 0.000 0.248 434 V C 2.371 178.347 176.094 -0.196 0.000 1.055 434 V CA 2.079 64.377 62.300 -0.002 0.000 1.038 434 V CB -0.919 31.003 31.823 0.164 0.000 0.651 434 V HN 0.669 nan 8.190 nan 0.000 0.450 435 H N -0.447 118.384 119.070 -0.399 0.000 2.421 435 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 435 H C 2.490 177.477 175.328 -0.569 0.000 1.087 435 H CA 1.781 57.277 56.048 -0.920 0.000 1.330 435 H CB 0.140 29.516 29.762 -0.643 0.000 1.388 435 H HN 0.437 nan 8.280 nan 0.000 0.526 436 S N 0.077 115.499 115.700 -0.464 0.000 2.383 436 S HA -0.095 4.375 4.470 0.000 0.000 0.227 436 S C 1.849 176.298 174.600 -0.252 0.000 1.026 436 S CA 1.042 59.018 58.200 -0.374 0.000 0.981 436 S CB -0.050 63.068 63.200 -0.137 0.000 0.818 436 S HN 0.585 nan 8.310 nan 0.000 0.472 437 E N 0.170 120.238 120.200 -0.221 0.000 2.338 437 E HA -0.141 4.209 4.350 0.000 0.000 0.197 437 E C 1.995 178.537 176.600 -0.097 0.000 1.007 437 E CA 0.739 57.045 56.400 -0.156 0.000 0.849 437 E CB -0.033 29.559 29.700 -0.179 0.000 0.774 437 E HN 0.421 nan 8.360 nan 0.000 0.506 438 Q N 0.572 120.202 119.800 -0.283 0.000 2.187 438 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 438 Q C 1.899 177.788 176.000 -0.186 0.000 0.957 438 Q CA 1.013 56.654 55.803 -0.271 0.000 0.857 438 Q CB 0.095 28.444 28.738 -0.648 0.000 0.929 438 Q HN 0.093 nan 8.270 nan 0.000 0.453 439 V N 0.643 120.381 119.914 -0.293 0.000 2.283 439 V HA -0.144 3.976 4.120 0.000 0.000 0.243 439 V C 2.024 178.120 176.094 0.003 0.000 1.039 439 V CA 1.706 63.915 62.300 -0.153 0.000 1.016 439 V CB -0.889 30.803 31.823 -0.219 0.000 0.650 439 V HN 0.475 nan 8.190 nan 0.000 0.449 440 F N 2.082 121.959 119.950 -0.122 0.000 2.120 440 F HA -0.235 4.292 4.527 0.000 0.000 0.300 440 F C 2.144 177.918 175.800 -0.043 0.000 1.095 440 F CA 1.767 59.729 58.000 -0.064 0.000 1.249 440 F CB -0.563 38.396 39.000 -0.069 0.000 0.995 440 F HN 0.070 nan 8.300 nan 0.000 0.480 441 A N 0.266 123.280 122.820 0.323 0.000 2.067 441 A HA 0.046 4.366 4.320 0.000 0.000 0.217 441 A C 2.329 179.933 177.584 0.033 0.000 1.156 441 A CA 0.923 53.081 52.037 0.201 0.000 0.683 441 A CB -0.919 18.219 19.000 0.230 0.000 0.808 441 A HN 0.518 nan 8.150 nan 0.000 0.455 442 L N -0.194 121.046 121.223 0.028 0.000 2.017 442 L HA -0.150 4.190 4.340 0.000 0.000 0.208 442 L C 2.419 179.268 176.870 -0.035 0.000 1.073 442 L CA 1.734 56.592 54.840 0.031 0.000 0.745 442 L CB -0.255 41.865 42.059 0.102 0.000 0.894 442 L HN 0.607 nan 8.230 nan 0.000 0.432 443 R N -0.254 120.203 120.500 -0.071 0.000 2.541 443 R HA 0.016 4.356 4.340 0.000 0.000 0.245 443 R C 1.045 177.244 176.300 -0.169 0.000 1.154 443 R CA 0.480 56.515 56.100 -0.108 0.000 1.179 443 R CB -0.163 30.070 30.300 -0.111 0.000 1.189 443 R HN 0.347 nan 8.270 nan 0.000 0.526 444 L N -0.747 120.384 121.223 -0.153 0.000 2.749 444 L HA 0.243 4.583 4.340 0.000 0.000 0.242 444 L C 0.858 177.673 176.870 -0.091 0.000 1.103 444 L CA 0.016 54.768 54.840 -0.146 0.000 0.906 444 L CB 0.448 42.421 42.059 -0.143 0.000 1.228 444 L HN 0.343 nan 8.230 nan 0.000 0.517 445 Q N -0.731 119.016 119.800 -0.087 0.000 2.386 445 Q HA 0.026 4.366 4.340 0.000 0.000 0.172 445 Q C -0.256 175.677 176.000 -0.112 0.000 1.009 445 Q CA -0.215 55.533 55.803 -0.093 0.000 1.039 445 Q CB 0.699 29.374 28.738 -0.104 0.000 1.544 445 Q HN -0.076 nan 8.270 nan 0.000 0.515 446 D N -0.645 119.673 120.400 -0.136 0.000 2.342 446 D HA 0.073 4.713 4.640 0.000 0.000 0.221 446 D C -0.763 175.417 176.300 -0.200 0.000 1.101 446 D CA 0.115 54.033 54.000 -0.137 0.000 0.837 446 D CB 0.335 41.064 40.800 -0.120 0.000 0.938 446 D HN 0.038 nan 8.370 nan 0.000 0.508 447 K N 1.065 121.303 120.400 -0.270 0.000 2.284 447 K HA 0.216 4.536 4.320 0.000 0.000 0.287 447 K C -0.371 176.120 176.600 -0.183 0.000 1.081 447 K CA -0.353 55.656 56.287 -0.463 0.000 0.910 447 K CB 0.817 32.850 32.500 -0.778 0.000 1.088 447 K HN -0.160 nan 8.250 nan 0.000 0.478 448 K N 3.263 123.617 120.400 -0.076 0.000 2.207 448 K HA 0.382 4.702 4.320 0.000 0.000 0.255 448 K C -0.420 176.310 176.600 0.217 0.000 0.941 448 K CA -0.749 55.577 56.287 0.064 0.000 0.825 448 K CB 1.412 33.920 32.500 0.015 0.000 1.119 448 K HN 0.461 nan 8.250 nan 0.000 0.430 449 L N 5.003 126.351 121.223 0.208 0.000 2.367 449 L HA 0.227 4.567 4.340 0.000 0.000 0.275 449 L C -1.744 175.185 176.870 0.098 0.000 1.129 449 L CA -1.831 53.133 54.840 0.207 0.000 0.839 449 L CB 0.300 42.477 42.059 0.196 0.000 1.133 449 L HN 0.309 nan 8.230 nan 0.000 0.453 450 P HA 0.023 nan 4.420 nan 0.000 0.268 450 P C -1.998 175.283 177.300 -0.032 0.000 1.208 450 P CA -1.113 62.001 63.100 0.023 0.000 0.777 450 P CB -0.039 31.669 31.700 0.013 0.000 0.875 451 P HA -0.263 nan 4.420 nan 0.000 0.221 451 P C 1.615 178.845 177.300 -0.117 0.000 1.160 451 P CA 1.439 64.491 63.100 -0.081 0.000 0.933 451 P CB -0.207 31.455 31.700 -0.063 0.000 0.793 452 L N -0.809 120.341 121.223 -0.121 0.000 1.990 452 L HA -0.176 4.164 4.340 0.000 0.000 0.213 452 L C 2.770 179.481 176.870 -0.265 0.000 1.072 452 L CA 1.806 56.547 54.840 -0.166 0.000 0.755 452 L CB -1.466 40.498 42.059 -0.159 0.000 0.889 452 L HN -0.131 nan 8.230 nan 0.000 0.432 453 L N -1.327 119.712 121.223 -0.307 0.000 1.994 453 L HA -0.209 4.131 4.340 0.000 0.000 0.208 453 L C 2.698 179.366 176.870 -0.338 0.000 1.071 453 L CA 1.590 56.113 54.840 -0.529 0.000 0.745 453 L CB -1.045 40.806 42.059 -0.346 0.000 0.892 453 L HN 0.408 nan 8.230 nan 0.000 0.431 454 S N -0.425 115.194 115.700 -0.135 0.000 2.423 454 S HA -0.290 4.180 4.470 0.000 0.000 0.238 454 S C 1.895 176.415 174.600 -0.132 0.000 1.028 454 S CA 1.960 60.117 58.200 -0.072 0.000 1.000 454 S CB -0.176 62.966 63.200 -0.097 0.000 0.797 454 S HN 0.477 nan 8.310 nan 0.000 0.487 455 E N 0.063 120.164 120.200 -0.166 0.000 2.028 455 E HA -0.056 4.294 4.350 0.000 0.000 0.190 455 E C 1.927 178.572 176.600 0.075 0.000 0.984 455 E CA 1.417 57.772 56.400 -0.075 0.000 0.800 455 E CB -0.200 29.454 29.700 -0.076 0.000 0.758 455 E HN 0.684 nan 8.360 nan 0.000 0.448 456 I N -0.426 120.077 120.570 -0.113 0.000 2.546 456 I HA -0.167 4.003 4.170 0.000 0.000 0.255 456 I C 1.381 177.604 176.117 0.176 0.000 1.163 456 I CA 0.469 61.708 61.300 -0.102 0.000 1.457 456 I CB -0.074 37.659 38.000 -0.445 0.000 1.092 456 I HN 0.318 nan 8.210 nan 0.000 0.434 457 W N -0.234 121.140 121.300 0.123 0.000 2.968 457 W HA 0.246 4.906 4.660 0.000 0.000 0.253 457 W C 0.613 177.195 176.519 0.106 0.000 1.150 457 W CA -0.504 56.916 57.345 0.126 0.000 1.463 457 W CB -0.623 28.925 29.460 0.147 0.000 0.906 457 W HN -0.158 nan 8.180 nan 0.000 0.650 458 D N 1.004 121.597 120.400 0.321 0.000 2.372 458 D HA 0.139 4.779 4.640 0.000 0.000 0.243 458 D C 0.046 176.567 176.300 0.368 0.000 1.121 458 D CA 0.380 54.530 54.000 0.250 0.000 0.898 458 D CB 2.379 43.244 40.800 0.107 0.000 1.202 458 D HN -0.382 nan 8.370 nan 0.000 0.428 459 V N 5.195 125.255 119.914 0.245 0.000 2.372 459 V HA 0.116 4.236 4.120 0.000 0.000 0.261 459 V C 0.039 176.258 176.094 0.208 0.000 1.055 459 V CA -0.158 62.250 62.300 0.180 0.000 0.930 459 V CB 0.104 31.992 31.823 0.109 0.000 1.031 459 V HN 0.495 nan 8.190 nan 0.000 0.479 460 H N 2.790 121.881 119.070 0.035 0.000 2.877 460 H HA 0.677 5.233 4.556 0.000 0.000 0.347 460 H C 0.131 175.472 175.328 0.020 0.000 1.042 460 H CA -0.222 55.840 56.048 0.022 0.000 1.276 460 H CB 0.578 30.352 29.762 0.019 0.000 1.681 460 H HN 0.583 nan 8.280 nan 0.000 0.521 461 E N 0.000 120.194 120.200 -0.010 0.000 2.725 461 E HA 0.000 4.350 4.350 0.000 0.000 0.291 461 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 461 E CB 0.000 29.705 29.700 0.009 0.000 0.812 461 E HN 0.000 nan 8.360 nan 0.000 0.440