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 3ips_1_B DATA FIRST_RESID 205 DATA SEQUENCE QLSPEQLGMI EKLVAAQQXX XXXXXXXXLR VTPWPXXXXX XSREARQQRF DATA SEQUENCE AHFTELAIVS VQEIVDFAKQ LPGFLQLSRE DQIALLKTSA IEVMLLETSR DATA SEQUENCE RYNPGSESIT FLKDFSYNRE DFAKAGLQVE FINPIFEFSR AMNELQLNDA DATA SEQUENCE EFALLIAISI FSADRPNVQD QLQVERLQHT YVEALHAYVS IHHPHDRLMF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD VH 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 205 Q HA 0.000 nan 4.340 nan 0.000 0.214 205 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 205 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 205 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 206 L N 3.503 124.702 121.223 -0.039 0.000 2.597 206 L HA 0.221 4.562 4.340 0.001 0.000 0.271 206 L C 0.448 177.309 176.870 -0.016 0.000 1.157 206 L CA 0.818 55.649 54.840 -0.014 0.000 0.928 206 L CB 0.315 42.382 42.059 0.012 0.000 1.216 206 L HN 0.631 nan 8.230 nan 0.000 0.481 207 S N 5.263 120.951 115.700 -0.020 0.000 2.600 207 S HA 0.373 4.843 4.470 0.001 0.000 0.265 207 S C -1.667 172.929 174.600 -0.007 0.000 1.325 207 S CA -0.819 57.369 58.200 -0.019 0.000 1.002 207 S CB 0.516 63.700 63.200 -0.028 0.000 0.921 207 S HN 0.582 nan 8.310 nan 0.000 0.554 208 P HA -0.065 nan 4.420 nan 0.000 0.216 208 P C 1.019 178.318 177.300 -0.001 0.000 1.150 208 P CA 1.259 64.358 63.100 -0.001 0.000 0.837 208 P CB -0.025 31.672 31.700 -0.005 0.000 0.786 209 E N -0.451 119.743 120.200 -0.011 0.000 2.077 209 E HA -0.190 4.161 4.350 0.001 0.000 0.193 209 E C 2.165 178.755 176.600 -0.017 0.000 0.989 209 E CA 1.230 57.620 56.400 -0.017 0.000 0.800 209 E CB -0.740 28.942 29.700 -0.030 0.000 0.746 209 E HN 0.395 nan 8.360 nan 0.000 0.452 210 Q N -0.055 119.736 119.800 -0.015 0.000 2.046 210 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 210 Q C 2.195 178.214 176.000 0.033 0.000 0.975 210 Q CA 0.989 56.790 55.803 -0.003 0.000 0.836 210 Q CB -0.278 28.463 28.738 0.004 0.000 0.896 210 Q HN 0.184 nan 8.270 nan 0.000 0.428 211 L N 0.872 122.119 121.223 0.040 0.000 2.010 211 L HA -0.182 4.159 4.340 0.001 0.000 0.219 211 L C 2.047 178.949 176.870 0.053 0.000 1.077 211 L CA 2.550 57.425 54.840 0.059 0.000 0.773 211 L CB -1.143 40.942 42.059 0.043 0.000 0.892 211 L HN 0.252 nan 8.230 nan 0.000 0.436 212 G N -1.433 107.387 108.800 0.034 0.000 2.464 212 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 212 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 212 G C 1.550 176.473 174.900 0.038 0.000 1.138 212 G CA 0.675 45.794 45.100 0.033 0.000 0.793 212 G HN 0.421 nan 8.290 nan 0.000 0.539 213 M N 0.419 120.039 119.600 0.033 0.000 2.132 213 M HA 0.069 4.550 4.480 0.001 0.000 0.263 213 M C 2.390 178.743 176.300 0.088 0.000 1.065 213 M CA 1.239 56.569 55.300 0.049 0.000 1.122 213 M CB -0.382 32.220 32.600 0.003 0.000 1.365 213 M HN 0.246 nan 8.290 nan 0.000 0.411 214 I N 0.291 120.908 120.570 0.078 0.000 2.202 214 I HA -0.286 3.884 4.170 0.001 0.000 0.242 214 I C 2.092 178.248 176.117 0.066 0.000 1.091 214 I CA 1.302 62.646 61.300 0.073 0.000 1.368 214 I CB -0.526 37.496 38.000 0.036 0.000 1.058 214 I HN 0.330 nan 8.210 nan 0.000 0.410 215 E N 0.833 121.071 120.200 0.064 0.000 2.160 215 E HA -0.262 4.089 4.350 0.001 0.000 0.195 215 E C 2.112 178.751 176.600 0.065 0.000 0.991 215 E CA 1.224 57.660 56.400 0.060 0.000 0.810 215 E CB 0.004 29.736 29.700 0.054 0.000 0.742 215 E HN 0.367 nan 8.360 nan 0.000 0.466 216 K N 0.280 120.722 120.400 0.071 0.000 2.103 216 K HA -0.045 4.276 4.320 0.001 0.000 0.204 216 K C 2.049 178.711 176.600 0.103 0.000 1.052 216 K CA 0.615 56.946 56.287 0.074 0.000 0.945 216 K CB 0.084 32.622 32.500 0.064 0.000 0.722 216 K HN 0.067 nan 8.250 nan 0.000 0.443 217 L N 0.367 121.669 121.223 0.133 0.000 2.017 217 L HA -0.203 4.137 4.340 0.001 0.000 0.208 217 L C 2.227 179.234 176.870 0.228 0.000 1.073 217 L CA 1.207 56.178 54.840 0.218 0.000 0.745 217 L CB -0.706 41.498 42.059 0.242 0.000 0.894 217 L HN 0.031 nan 8.230 nan 0.000 0.432 218 V N 0.299 120.289 119.914 0.126 0.000 2.295 218 V HA -0.275 3.845 4.120 0.001 0.000 0.246 218 V C 2.782 178.923 176.094 0.078 0.000 1.049 218 V CA 1.849 64.197 62.300 0.080 0.000 1.024 218 V CB -1.019 30.829 31.823 0.043 0.000 0.648 218 V HN 0.479 nan 8.190 nan 0.000 0.447 219 A N -0.026 122.842 122.820 0.079 0.000 1.969 219 A HA -0.013 4.307 4.320 0.001 0.000 0.218 219 A C 2.402 180.036 177.584 0.083 0.000 1.169 219 A CA 1.792 53.869 52.037 0.066 0.000 0.635 219 A CB -0.679 18.354 19.000 0.055 0.000 0.810 219 A HN 0.568 nan 8.150 nan 0.000 0.445 220 A N -0.816 122.082 122.820 0.130 0.000 1.972 220 A HA -0.182 4.139 4.320 0.001 0.000 0.219 220 A C 2.114 179.818 177.584 0.200 0.000 1.169 220 A CA 1.525 53.666 52.037 0.174 0.000 0.635 220 A CB -0.405 18.722 19.000 0.211 0.000 0.810 220 A HN 0.624 nan 8.150 nan 0.000 0.446 221 Q N -0.418 119.473 119.800 0.152 0.000 2.212 221 Q HA -0.044 4.297 4.340 0.001 0.000 0.199 221 Q C 0.530 176.515 176.000 -0.025 0.000 0.950 221 Q CA 0.253 56.047 55.803 -0.015 0.000 0.863 221 Q CB -0.106 28.532 28.738 -0.167 0.000 0.944 221 Q HN 0.690 nan 8.270 nan 0.000 0.465 234 R N 3.379 123.882 120.500 0.005 0.000 2.565 234 R HA 0.505 4.846 4.340 0.001 0.000 0.286 234 R C -1.044 175.262 176.300 0.009 0.000 1.256 234 R CA -0.319 55.788 56.100 0.012 0.000 1.238 234 R CB 0.989 31.292 30.300 0.006 0.000 1.153 234 R HN 0.194 nan 8.270 nan 0.000 0.553 235 V N 2.116 122.049 119.914 0.032 0.000 2.540 235 V HA 0.174 4.294 4.120 0.001 0.000 0.302 235 V C 0.320 176.487 176.094 0.122 0.000 1.035 235 V CA -0.948 61.377 62.300 0.042 0.000 0.873 235 V CB 2.163 33.991 31.823 0.008 0.000 0.992 235 V HN 0.649 nan 8.190 nan 0.000 0.428 236 T N 6.921 121.549 114.554 0.123 0.000 2.822 236 T HA 0.108 4.458 4.350 0.001 0.000 0.288 236 T C -2.016 172.827 174.700 0.238 0.000 0.991 236 T CA -0.353 61.829 62.100 0.138 0.000 1.176 236 T CB 0.147 69.081 68.868 0.109 0.000 0.951 236 T HN 0.530 nan 8.240 nan 0.000 0.526 237 P HA 0.054 nan 4.420 nan 0.000 0.274 237 P C -0.196 177.034 177.300 -0.117 0.000 1.256 237 P CA -0.893 62.231 63.100 0.040 0.000 0.795 237 P CB 0.824 32.539 31.700 0.024 0.000 1.038 238 W N 2.902 123.869 121.300 -0.554 0.000 2.311 238 W HA 0.179 4.840 4.660 0.001 0.000 0.310 238 W C -1.950 174.420 176.519 -0.247 0.000 1.274 238 W CA -1.390 55.639 57.345 -0.527 0.000 1.215 238 W CB 0.316 29.265 29.460 -0.851 0.000 1.227 238 W HN 0.367 nan 8.180 nan 0.000 0.523 247 R N 2.145 122.622 120.500 -0.039 0.000 2.211 247 R HA -0.127 4.214 4.340 0.001 0.000 0.240 247 R C 1.668 177.940 176.300 -0.046 0.000 1.144 247 R CA 1.923 57.997 56.100 -0.044 0.000 0.992 247 R CB -0.121 30.155 30.300 -0.040 0.000 0.869 247 R HN 0.869 nan 8.270 nan 0.000 0.462 248 E N -0.272 119.901 120.200 -0.045 0.000 2.051 248 E HA -0.106 4.245 4.350 0.001 0.000 0.189 248 E C 1.657 178.218 176.600 -0.064 0.000 0.979 248 E CA 0.933 57.306 56.400 -0.045 0.000 0.803 248 E CB -0.031 29.645 29.700 -0.039 0.000 0.761 248 E HN 0.414 nan 8.360 nan 0.000 0.451 249 A N 1.252 124.022 122.820 -0.083 0.000 2.015 249 A HA -0.122 4.198 4.320 0.001 0.000 0.219 249 A C 2.157 179.646 177.584 -0.159 0.000 1.163 249 A CA 1.145 53.100 52.037 -0.136 0.000 0.646 249 A CB -0.386 18.531 19.000 -0.138 0.000 0.806 249 A HN 0.136 nan 8.150 nan 0.000 0.448 250 R N -0.642 119.797 120.500 -0.101 0.000 2.062 250 R HA -0.069 4.272 4.340 0.001 0.000 0.229 250 R C 2.293 178.572 176.300 -0.036 0.000 1.128 250 R CA 1.494 57.548 56.100 -0.077 0.000 0.960 250 R CB -0.238 30.028 30.300 -0.058 0.000 0.855 250 R HN 0.620 nan 8.270 nan 0.000 0.432 251 Q N -0.284 119.499 119.800 -0.029 0.000 2.291 251 Q HA -0.214 4.127 4.340 0.001 0.000 0.205 251 Q C 1.905 177.960 176.000 0.092 0.000 0.970 251 Q CA 1.331 57.148 55.803 0.023 0.000 0.876 251 Q CB 0.166 28.900 28.738 -0.007 0.000 0.935 251 Q HN 0.450 nan 8.270 nan 0.000 0.455 252 Q N 0.530 120.336 119.800 0.010 0.000 2.212 252 Q HA -0.068 4.273 4.340 0.001 0.000 0.199 252 Q C 1.767 177.767 176.000 -0.000 0.000 0.950 252 Q CA 0.480 56.282 55.803 -0.000 0.000 0.863 252 Q CB 0.252 28.944 28.738 -0.077 0.000 0.944 252 Q HN 0.208 nan 8.270 nan 0.000 0.465 253 R N -0.349 120.079 120.500 -0.120 0.000 2.075 253 R HA -0.113 4.227 4.340 0.001 0.000 0.232 253 R C 2.135 178.582 176.300 0.245 0.000 1.126 253 R CA 1.537 57.553 56.100 -0.140 0.000 0.963 253 R CB -0.422 29.616 30.300 -0.437 0.000 0.858 253 R HN 0.273 nan 8.270 nan 0.000 0.435 254 F N 1.534 121.516 119.950 0.053 0.000 2.095 254 F HA -0.193 4.335 4.527 0.001 0.000 0.298 254 F C 2.275 178.169 175.800 0.155 0.000 1.104 254 F CA 1.543 59.602 58.000 0.099 0.000 1.232 254 F CB -0.352 38.675 39.000 0.044 0.000 0.987 254 F HN -0.008 nan 8.300 nan 0.000 0.475 255 A N -0.920 122.041 122.820 0.235 0.000 1.972 255 A HA -0.276 4.044 4.320 0.001 0.000 0.219 255 A C 1.998 179.635 177.584 0.089 0.000 1.169 255 A CA 1.998 54.106 52.037 0.119 0.000 0.635 255 A CB -1.354 17.736 19.000 0.150 0.000 0.810 255 A HN 0.691 nan 8.150 nan 0.000 0.446 256 H N -2.072 117.060 119.070 0.103 0.000 2.357 256 H HA -0.045 4.512 4.556 0.001 0.000 0.301 256 H C 1.610 176.990 175.328 0.086 0.000 1.082 256 H CA 1.818 57.951 56.048 0.142 0.000 1.342 256 H CB -0.249 29.718 29.762 0.341 0.000 1.389 256 H HN 0.392 nan 8.280 nan 0.000 0.511 257 F N 0.825 120.713 119.950 -0.104 0.000 2.060 257 F HA -0.170 4.357 4.527 0.001 0.000 0.295 257 F C 2.928 178.502 175.800 -0.375 0.000 1.120 257 F CA 2.021 59.837 58.000 -0.308 0.000 1.205 257 F CB -1.125 37.741 39.000 -0.223 0.000 0.986 257 F HN 0.365 nan 8.300 nan 0.000 0.470 258 T N -2.393 112.022 114.554 -0.231 0.000 2.802 258 T HA -0.260 4.091 4.350 0.001 0.000 0.269 258 T C 1.702 176.271 174.700 -0.219 0.000 1.062 258 T CA 1.939 63.877 62.100 -0.270 0.000 1.133 258 T CB -0.522 68.093 68.868 -0.422 0.000 0.852 258 T HN 0.333 nan 8.240 nan 0.000 0.485 259 E N 0.227 120.290 120.200 -0.228 0.000 2.250 259 E HA 0.253 4.604 4.350 0.001 0.000 0.192 259 E C 2.125 178.552 176.600 -0.289 0.000 0.986 259 E CA 0.119 56.393 56.400 -0.210 0.000 0.849 259 E CB -0.129 29.485 29.700 -0.144 0.000 0.797 259 E HN 0.467 nan 8.360 nan 0.000 0.482 260 L N 0.397 121.354 121.223 -0.444 0.000 2.017 260 L HA -0.198 4.142 4.340 0.001 0.000 0.208 260 L C 2.556 179.178 176.870 -0.412 0.000 1.073 260 L CA 1.177 55.703 54.840 -0.524 0.000 0.745 260 L CB -0.564 40.974 42.059 -0.867 0.000 0.894 260 L HN 0.191 nan 8.230 nan 0.000 0.432 261 A N 0.406 123.012 122.820 -0.357 0.000 1.917 261 A HA -0.233 4.088 4.320 0.001 0.000 0.219 261 A C 2.198 179.656 177.584 -0.210 0.000 1.182 261 A CA 1.834 53.744 52.037 -0.211 0.000 0.633 261 A CB -0.763 18.209 19.000 -0.047 0.000 0.819 261 A HN 0.376 nan 8.150 nan 0.000 0.448 262 I N -0.499 119.943 120.570 -0.212 0.000 2.226 262 I HA -0.223 3.948 4.170 0.001 0.000 0.245 262 I C 2.336 178.352 176.117 -0.168 0.000 1.100 262 I CA 1.125 62.311 61.300 -0.190 0.000 1.374 262 I CB -0.274 37.631 38.000 -0.158 0.000 1.057 262 I HN 0.170 nan 8.210 nan 0.000 0.413 263 V N -0.296 119.512 119.914 -0.177 0.000 2.332 263 V HA -0.324 3.796 4.120 0.001 0.000 0.248 263 V C 2.563 178.568 176.094 -0.148 0.000 1.055 263 V CA 2.255 64.463 62.300 -0.153 0.000 1.038 263 V CB -0.683 31.040 31.823 -0.166 0.000 0.651 263 V HN 0.446 nan 8.190 nan 0.000 0.450 264 S N -0.470 115.125 115.700 -0.175 0.000 2.356 264 S HA -0.173 4.298 4.470 0.001 0.000 0.223 264 S C 2.009 176.533 174.600 -0.127 0.000 1.032 264 S CA 1.822 59.931 58.200 -0.152 0.000 1.005 264 S CB -0.215 62.887 63.200 -0.163 0.000 0.867 264 S HN 0.328 nan 8.310 nan 0.000 0.449 265 V N 2.173 122.003 119.914 -0.141 0.000 2.252 265 V HA -0.258 3.863 4.120 0.001 0.000 0.249 265 V C 2.642 178.672 176.094 -0.107 0.000 1.056 265 V CA 2.256 64.474 62.300 -0.138 0.000 1.022 265 V CB -0.990 30.715 31.823 -0.197 0.000 0.641 265 V HN 0.562 nan 8.190 nan 0.000 0.445 266 Q N -0.437 119.300 119.800 -0.105 0.000 2.096 266 Q HA -0.314 4.026 4.340 0.001 0.000 0.208 266 Q C 2.327 178.292 176.000 -0.059 0.000 0.993 266 Q CA 2.201 57.958 55.803 -0.077 0.000 0.862 266 Q CB -0.278 28.416 28.738 -0.075 0.000 0.915 266 Q HN 0.697 nan 8.270 nan 0.000 0.416 267 E N 0.227 120.385 120.200 -0.069 0.000 2.110 267 E HA -0.165 4.186 4.350 0.001 0.000 0.193 267 E C 1.897 178.480 176.600 -0.028 0.000 0.988 267 E CA 0.780 57.147 56.400 -0.054 0.000 0.804 267 E CB -0.005 29.644 29.700 -0.085 0.000 0.745 267 E HN 0.340 nan 8.360 nan 0.000 0.458 268 I N -0.004 120.537 120.570 -0.049 0.000 2.439 268 I HA -0.213 3.958 4.170 0.001 0.000 0.251 268 I C 2.151 178.248 176.117 -0.034 0.000 1.139 268 I CA 0.435 61.720 61.300 -0.025 0.000 1.438 268 I CB 0.039 38.004 38.000 -0.060 0.000 1.085 268 I HN -0.012 nan 8.210 nan 0.000 0.427 269 V N 0.496 120.378 119.914 -0.053 0.000 2.307 269 V HA -0.285 3.835 4.120 0.001 0.000 0.245 269 V C 1.996 178.060 176.094 -0.050 0.000 1.045 269 V CA 1.991 64.255 62.300 -0.059 0.000 1.024 269 V CB -0.545 31.259 31.823 -0.032 0.000 0.651 269 V HN 0.360 nan 8.190 nan 0.000 0.449 270 D N -0.822 119.571 120.400 -0.012 0.000 2.219 270 D HA -0.129 4.512 4.640 0.001 0.000 0.205 270 D C 1.759 178.071 176.300 0.020 0.000 0.970 270 D CA 0.880 54.882 54.000 0.004 0.000 0.851 270 D CB -0.157 40.652 40.800 0.014 0.000 0.943 270 D HN 0.453 nan 8.370 nan 0.000 0.488 271 F N 1.390 121.263 119.950 -0.128 0.000 2.128 271 F HA -0.011 4.517 4.527 0.001 0.000 0.295 271 F C 2.123 177.793 175.800 -0.217 0.000 1.100 271 F CA 1.335 59.250 58.000 -0.142 0.000 1.260 271 F CB -0.451 38.461 39.000 -0.147 0.000 1.009 271 F HN -0.063 nan 8.300 nan 0.000 0.476 272 A N 0.712 123.252 122.820 -0.466 0.000 1.883 272 A HA -0.261 4.059 4.320 0.001 0.000 0.217 272 A C 2.229 179.414 177.584 -0.665 0.000 1.186 272 A CA 2.112 53.580 52.037 -0.949 0.000 0.624 272 A CB -0.906 17.327 19.000 -1.279 0.000 0.822 272 A HN 0.468 nan 8.150 nan 0.000 0.444 273 K N -0.425 119.823 120.400 -0.254 0.000 2.228 273 K HA -0.196 4.125 4.320 0.001 0.000 0.205 273 K C 1.847 178.443 176.600 -0.007 0.000 1.045 273 K CA 1.653 57.961 56.287 0.035 0.000 0.931 273 K CB -0.110 32.414 32.500 0.040 0.000 0.727 273 K HN 0.600 nan 8.250 nan 0.000 0.458 274 Q N 0.088 119.798 119.800 -0.151 0.000 2.360 274 Q HA 0.102 4.442 4.340 0.001 0.000 0.202 274 Q C 0.062 175.974 176.000 -0.147 0.000 0.915 274 Q CA 0.125 55.856 55.803 -0.121 0.000 0.943 274 Q CB 0.400 29.063 28.738 -0.124 0.000 1.064 274 Q HN 0.333 nan 8.270 nan 0.000 0.511 275 L N 3.889 124.978 121.223 -0.222 0.000 2.433 275 L HA 0.137 4.478 4.340 0.001 0.000 0.275 275 L C -2.100 174.903 176.870 0.221 0.000 1.128 275 L CA -1.694 53.108 54.840 -0.064 0.000 0.875 275 L CB 0.156 42.112 42.059 -0.172 0.000 1.171 275 L HN -0.204 nan 8.230 nan 0.000 0.463 276 P HA -0.038 nan 4.420 nan 0.000 0.258 276 P C 0.840 178.296 177.300 0.259 0.000 1.172 276 P CA 0.946 64.171 63.100 0.209 0.000 0.762 276 P CB 0.663 32.452 31.700 0.148 0.000 0.764 277 G N 2.675 111.582 108.800 0.179 0.000 2.258 277 G HA2 -0.370 3.591 3.960 0.001 0.000 0.233 277 G HA3 -0.370 3.591 3.960 0.001 0.000 0.233 277 G C 0.791 175.845 174.900 0.257 0.000 1.006 277 G CA 0.160 45.344 45.100 0.141 0.000 0.620 277 G HN 0.483 nan 8.290 nan 0.000 0.511 278 F N 1.311 121.417 119.950 0.260 0.000 2.128 278 F HA 0.350 4.877 4.527 0.001 0.000 0.295 278 F C 2.449 178.315 175.800 0.111 0.000 1.100 278 F CA 2.026 60.178 58.000 0.253 0.000 1.260 278 F CB -0.260 38.803 39.000 0.104 0.000 1.009 278 F HN 0.156 nan 8.300 nan 0.000 0.476 279 L N -0.210 121.057 121.223 0.074 0.000 2.395 279 L HA -0.134 4.206 4.340 0.001 0.000 0.218 279 L C 1.981 178.805 176.870 -0.078 0.000 1.130 279 L CA 0.551 55.362 54.840 -0.048 0.000 0.826 279 L CB -0.505 41.589 42.059 0.058 0.000 0.941 279 L HN 0.162 nan 8.230 nan 0.000 0.451 280 Q N -0.215 119.563 119.800 -0.037 0.000 2.297 280 Q HA 0.035 4.376 4.340 0.001 0.000 0.204 280 Q C 0.525 176.482 176.000 -0.072 0.000 0.962 280 Q CA 0.504 56.283 55.803 -0.040 0.000 0.879 280 Q CB -0.093 28.638 28.738 -0.012 0.000 0.947 280 Q HN 0.408 nan 8.270 nan 0.000 0.462 281 L N 1.439 122.590 121.223 -0.121 0.000 2.483 281 L HA 0.028 4.369 4.340 0.001 0.000 0.275 281 L C 0.522 177.302 176.870 -0.149 0.000 1.220 281 L CA -0.452 54.306 54.840 -0.137 0.000 0.833 281 L CB 0.296 42.230 42.059 -0.208 0.000 1.102 281 L HN 0.191 nan 8.230 nan 0.000 0.490 282 S N 1.526 117.165 115.700 -0.102 0.000 2.563 282 S HA -0.015 4.455 4.470 0.001 0.000 0.284 282 S C 0.940 175.472 174.600 -0.115 0.000 1.331 282 S CA -0.560 57.588 58.200 -0.086 0.000 1.047 282 S CB 1.020 64.188 63.200 -0.054 0.000 0.859 282 S HN 0.650 nan 8.310 nan 0.000 0.514 283 R N 1.458 121.903 120.500 -0.091 0.000 2.117 283 R HA -0.178 4.162 4.340 0.001 0.000 0.243 283 R C 2.106 178.366 176.300 -0.068 0.000 1.143 283 R CA 2.203 58.252 56.100 -0.085 0.000 0.968 283 R CB -0.910 29.361 30.300 -0.049 0.000 0.863 283 R HN 0.916 nan 8.270 nan 0.000 0.444 284 E N 0.122 120.293 120.200 -0.049 0.000 2.051 284 E HA -0.179 4.172 4.350 0.001 0.000 0.192 284 E C 1.327 177.910 176.600 -0.029 0.000 0.991 284 E CA 1.994 58.378 56.400 -0.028 0.000 0.799 284 E CB -0.309 29.380 29.700 -0.019 0.000 0.748 284 E HN 0.354 nan 8.360 nan 0.000 0.449 285 D N -0.078 120.293 120.400 -0.049 0.000 2.117 285 D HA -0.127 4.513 4.640 0.001 0.000 0.198 285 D C 1.951 178.214 176.300 -0.062 0.000 0.982 285 D CA 0.875 54.851 54.000 -0.041 0.000 0.828 285 D CB -0.231 40.542 40.800 -0.045 0.000 0.967 285 D HN 0.344 nan 8.370 nan 0.000 0.464 286 Q N 0.008 119.700 119.800 -0.180 0.000 2.096 286 Q HA -0.168 4.173 4.340 0.001 0.000 0.208 286 Q C 2.348 178.402 176.000 0.091 0.000 0.993 286 Q CA 1.090 56.759 55.803 -0.223 0.000 0.862 286 Q CB -0.086 28.443 28.738 -0.349 0.000 0.915 286 Q HN 0.382 nan 8.270 nan 0.000 0.416 287 I N -0.081 120.510 120.570 0.035 0.000 2.584 287 I HA -0.143 4.027 4.170 0.001 0.000 0.255 287 I C 2.309 178.456 176.117 0.049 0.000 1.145 287 I CA 0.513 61.842 61.300 0.049 0.000 1.462 287 I CB -0.254 37.758 38.000 0.021 0.000 1.102 287 I HN 0.132 nan 8.210 nan 0.000 0.433 288 A N 0.937 123.780 122.820 0.039 0.000 1.933 288 A HA -0.118 4.202 4.320 0.001 0.000 0.218 288 A C 2.259 179.877 177.584 0.058 0.000 1.175 288 A CA 1.374 53.437 52.037 0.044 0.000 0.628 288 A CB -0.555 18.465 19.000 0.033 0.000 0.814 288 A HN 0.379 nan 8.150 nan 0.000 0.444 289 L N -1.217 120.053 121.223 0.078 0.000 2.202 289 L HA 0.021 4.361 4.340 0.001 0.000 0.205 289 L C 2.400 179.305 176.870 0.057 0.000 1.083 289 L CA 0.501 55.390 54.840 0.081 0.000 0.790 289 L CB -0.349 41.786 42.059 0.127 0.000 0.942 289 L HN 0.329 nan 8.230 nan 0.000 0.452 290 L N -0.207 121.062 121.223 0.077 0.000 2.109 290 L HA -0.161 4.179 4.340 0.001 0.000 0.207 290 L C 2.621 179.504 176.870 0.022 0.000 1.086 290 L CA 0.907 55.762 54.840 0.025 0.000 0.760 290 L CB -0.422 41.660 42.059 0.039 0.000 0.910 290 L HN 0.213 nan 8.230 nan 0.000 0.437 291 K N -0.176 120.247 120.400 0.037 0.000 2.034 291 K HA -0.231 4.090 4.320 0.001 0.000 0.214 291 K C 1.835 178.489 176.600 0.090 0.000 1.051 291 K CA 2.255 58.569 56.287 0.044 0.000 0.931 291 K CB -0.047 32.487 32.500 0.057 0.000 0.715 291 K HN 0.222 nan 8.250 nan 0.000 0.446 292 T N -0.673 113.931 114.554 0.082 0.000 3.039 292 T HA -0.023 4.328 4.350 0.001 0.000 0.250 292 T C 1.623 176.367 174.700 0.074 0.000 1.052 292 T CA 0.891 63.048 62.100 0.094 0.000 1.125 292 T CB 0.157 69.065 68.868 0.066 0.000 0.908 292 T HN 0.403 nan 8.240 nan 0.000 0.473 293 S N 1.308 117.035 115.700 0.045 0.000 2.562 293 S HA 0.312 4.782 4.470 0.001 0.000 0.221 293 S C 2.237 176.853 174.600 0.027 0.000 0.975 293 S CA 0.473 58.684 58.200 0.019 0.000 0.918 293 S CB -0.233 62.959 63.200 -0.013 0.000 0.772 293 S HN 0.391 nan 8.310 nan 0.000 0.531 294 A N 2.146 125.004 122.820 0.063 0.000 1.908 294 A HA 0.007 4.328 4.320 0.001 0.000 0.218 294 A C 2.085 179.740 177.584 0.118 0.000 1.181 294 A CA 1.551 53.630 52.037 0.070 0.000 0.627 294 A CB -0.812 18.218 19.000 0.049 0.000 0.818 294 A HN 0.551 nan 8.150 nan 0.000 0.445 295 I N 0.317 120.984 120.570 0.161 0.000 2.226 295 I HA -0.201 3.970 4.170 0.001 0.000 0.245 295 I C 2.150 178.239 176.117 -0.047 0.000 1.100 295 I CA 1.862 63.162 61.300 0.001 0.000 1.374 295 I CB -0.409 37.374 38.000 -0.362 0.000 1.057 295 I HN 0.464 nan 8.210 nan 0.000 0.413 296 E N -0.504 119.671 120.200 -0.042 0.000 2.153 296 E HA -0.169 4.181 4.350 0.001 0.000 0.194 296 E C 2.235 178.821 176.600 -0.023 0.000 0.988 296 E CA 1.457 57.820 56.400 -0.062 0.000 0.811 296 E CB -0.128 29.544 29.700 -0.047 0.000 0.746 296 E HN 0.397 nan 8.360 nan 0.000 0.466 297 V N 1.057 120.967 119.914 -0.006 0.000 2.488 297 V HA -0.204 3.916 4.120 0.001 0.000 0.246 297 V C 2.226 178.315 176.094 -0.009 0.000 1.046 297 V CA 1.280 63.577 62.300 -0.005 0.000 1.053 297 V CB -0.322 31.483 31.823 -0.030 0.000 0.679 297 V HN 0.284 nan 8.190 nan 0.000 0.458 298 M N -0.578 119.018 119.600 -0.007 0.000 2.108 298 M HA -0.190 4.291 4.480 0.001 0.000 0.261 298 M C 2.156 178.466 176.300 0.016 0.000 1.066 298 M CA 1.990 57.285 55.300 -0.009 0.000 1.107 298 M CB -0.416 32.194 32.600 0.016 0.000 1.356 298 M HN 0.278 nan 8.290 nan 0.000 0.406 299 L N -0.367 120.861 121.223 0.009 0.000 2.141 299 L HA -0.188 4.152 4.340 0.001 0.000 0.209 299 L C 2.247 179.233 176.870 0.193 0.000 1.094 299 L CA 0.829 55.690 54.840 0.034 0.000 0.763 299 L CB -0.447 41.527 42.059 -0.143 0.000 0.908 299 L HN 0.307 nan 8.230 nan 0.000 0.437 300 L N -0.796 120.535 121.223 0.181 0.000 2.056 300 L HA -0.152 4.189 4.340 0.001 0.000 0.207 300 L C 2.665 179.621 176.870 0.143 0.000 1.078 300 L CA 1.015 56.043 54.840 0.314 0.000 0.749 300 L CB -0.343 41.887 42.059 0.285 0.000 0.901 300 L HN 0.248 nan 8.230 nan 0.000 0.433 301 E N -0.638 119.570 120.200 0.013 0.000 2.152 301 E HA -0.122 4.229 4.350 0.001 0.000 0.192 301 E C 2.148 178.730 176.600 -0.030 0.000 0.983 301 E CA 1.379 57.719 56.400 -0.101 0.000 0.818 301 E CB -0.251 29.388 29.700 -0.102 0.000 0.758 301 E HN 0.442 nan 8.360 nan 0.000 0.467 302 T N 1.465 116.064 114.554 0.076 0.000 2.684 302 T HA -0.167 4.183 4.350 0.001 0.000 0.267 302 T C 2.140 176.856 174.700 0.026 0.000 1.036 302 T CA 1.920 64.104 62.100 0.140 0.000 1.148 302 T CB -0.298 68.672 68.868 0.169 0.000 0.863 302 T HN 0.306 nan 8.240 nan 0.000 0.436 303 S N 2.564 118.296 115.700 0.052 0.000 2.419 303 S HA -0.181 4.290 4.470 0.001 0.000 0.233 303 S C 1.990 176.586 174.600 -0.007 0.000 1.016 303 S CA 0.978 59.183 58.200 0.007 0.000 0.974 303 S CB -0.411 62.821 63.200 0.053 0.000 0.786 303 S HN 0.725 nan 8.310 nan 0.000 0.492 304 R N 0.580 120.981 120.500 -0.164 0.000 2.275 304 R HA 0.288 4.629 4.340 0.001 0.000 0.199 304 R C 1.858 178.065 176.300 -0.155 0.000 0.989 304 R CA 0.450 56.358 56.100 -0.319 0.000 1.016 304 R CB -0.340 29.394 30.300 -0.943 0.000 0.918 304 R HN 0.315 nan 8.270 nan 0.000 0.473 305 R N -0.035 120.407 120.500 -0.097 0.000 2.388 305 R HA 0.102 4.443 4.340 0.001 0.000 0.247 305 R C -0.673 175.590 176.300 -0.061 0.000 0.931 305 R CA -0.321 55.728 56.100 -0.085 0.000 1.082 305 R CB 0.205 30.445 30.300 -0.099 0.000 1.135 305 R HN 0.148 nan 8.270 nan 0.000 0.525 306 Y N 2.145 122.357 120.300 -0.147 0.000 2.402 306 Y HA 0.114 4.665 4.550 0.001 0.000 0.333 306 Y C -0.423 175.429 175.900 -0.080 0.000 1.076 306 Y CA -0.841 57.177 58.100 -0.136 0.000 1.299 306 Y CB 0.487 38.863 38.460 -0.140 0.000 1.197 306 Y HN -0.022 nan 8.280 nan 0.000 0.517 307 N N 9.500 127.891 118.700 -0.515 0.000 2.462 307 N HA 0.145 4.885 4.740 0.001 0.000 0.242 307 N C -2.160 172.917 175.510 -0.721 0.000 1.010 307 N CA -1.459 51.327 53.050 -0.440 0.000 0.939 307 N CB 1.364 39.682 38.487 -0.281 0.000 1.127 307 N HN 0.533 nan 8.380 nan 0.000 0.509 308 P HA -0.080 nan 4.420 nan 0.000 0.219 308 P C 1.394 178.580 177.300 -0.190 0.000 1.150 308 P CA 0.841 63.740 63.100 -0.335 0.000 0.814 308 P CB 0.359 32.054 31.700 -0.008 0.000 0.787 309 G N 1.191 109.895 108.800 -0.159 0.000 2.459 309 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 309 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 309 G C 1.604 176.440 174.900 -0.107 0.000 1.183 309 G CA 1.629 46.666 45.100 -0.104 0.000 0.776 309 G HN 0.472 nan 8.290 nan 0.000 0.552 310 S N -0.349 115.265 115.700 -0.144 0.000 2.540 310 S HA 0.226 4.696 4.470 0.001 0.000 0.218 310 S C 0.521 175.057 174.600 -0.106 0.000 0.977 310 S CA 0.641 58.774 58.200 -0.111 0.000 0.918 310 S CB 0.094 63.230 63.200 -0.108 0.000 0.806 310 S HN 0.544 nan 8.310 nan 0.000 0.496 311 E N 1.714 121.808 120.200 -0.177 0.000 2.228 311 E HA -0.183 4.168 4.350 0.001 0.000 0.213 311 E C -0.053 176.590 176.600 0.072 0.000 1.282 311 E CA 0.631 56.967 56.400 -0.106 0.000 0.707 311 E CB -2.110 27.645 29.700 0.092 0.000 1.150 311 E HN 0.821 nan 8.360 nan 0.000 0.362 312 S N -0.561 115.094 115.700 -0.074 0.000 2.751 312 S HA 0.837 5.308 4.470 0.001 0.000 0.310 312 S C -0.174 174.419 174.600 -0.013 0.000 1.128 312 S CA -1.017 57.240 58.200 0.096 0.000 0.931 312 S CB 2.095 65.300 63.200 0.010 0.000 1.177 312 S HN 0.213 nan 8.310 nan 0.000 0.530 313 I N 0.987 121.553 120.570 -0.006 0.000 2.447 313 I HA 0.304 4.474 4.170 0.001 0.000 0.287 313 I C -0.625 175.286 176.117 -0.342 0.000 1.023 313 I CA -0.444 60.707 61.300 -0.248 0.000 1.083 313 I CB 2.346 40.070 38.000 -0.460 0.000 1.245 313 I HN 0.614 nan 8.210 nan 0.000 0.434 314 T N 6.472 120.866 114.554 -0.266 0.000 2.997 314 T HA 0.388 4.738 4.350 0.001 0.000 0.311 314 T C -0.064 174.591 174.700 -0.074 0.000 1.079 314 T CA -0.164 61.863 62.100 -0.121 0.000 0.982 314 T CB -0.495 68.334 68.868 -0.065 0.000 1.032 314 T HN 0.082 nan 8.240 nan 0.000 0.581 315 F N 1.642 121.723 119.950 0.217 0.000 2.368 315 F HA 0.424 4.952 4.527 0.001 0.000 0.308 315 F C 1.500 177.378 175.800 0.130 0.000 1.198 315 F CA -1.832 56.222 58.000 0.091 0.000 1.130 315 F CB 0.062 39.028 39.000 -0.055 0.000 1.300 315 F HN 0.309 nan 8.300 nan 0.000 0.537 316 L N -0.785 120.601 121.223 0.271 0.000 4.491 316 L HA -0.364 3.977 4.340 0.001 0.000 0.433 316 L C 0.783 177.734 176.870 0.135 0.000 1.135 316 L CA 0.747 55.692 54.840 0.175 0.000 0.971 316 L CB -1.606 40.592 42.059 0.232 0.000 1.949 316 L HN 0.713 nan 8.230 nan 0.000 0.953 317 K N -0.206 120.264 120.400 0.117 0.000 3.540 317 K HA -0.305 4.016 4.320 0.001 0.000 0.274 317 K C 0.460 177.107 176.600 0.079 0.000 0.890 317 K CA 1.338 57.667 56.287 0.070 0.000 0.701 317 K CB -0.584 31.947 32.500 0.051 0.000 1.523 317 K HN 0.758 nan 8.250 nan 0.000 0.450 318 D N -1.227 119.238 120.400 0.110 0.000 2.203 318 D HA 0.046 4.687 4.640 0.001 0.000 0.086 318 D C -1.029 175.341 176.300 0.117 0.000 1.493 318 D CA -0.255 53.818 54.000 0.120 0.000 1.159 318 D CB -0.015 40.890 40.800 0.176 0.000 2.735 318 D HN 0.074 nan 8.370 nan 0.000 0.214 319 F N 1.975 121.942 119.950 0.029 0.000 2.427 319 F HA 0.698 5.226 4.527 0.001 0.000 0.346 319 F C -0.570 175.110 175.800 -0.201 0.000 1.120 319 F CA -0.515 57.420 58.000 -0.108 0.000 1.033 319 F CB 1.956 40.887 39.000 -0.115 0.000 1.126 319 F HN -0.120 nan 8.300 nan 0.000 0.462 320 S N 5.105 120.615 115.700 -0.317 0.000 2.508 320 S HA 0.516 4.986 4.470 0.001 0.000 0.284 320 S C -1.451 173.004 174.600 -0.241 0.000 1.192 320 S CA -0.236 57.853 58.200 -0.186 0.000 1.070 320 S CB 0.499 63.580 63.200 -0.197 0.000 1.004 320 S HN 0.468 nan 8.310 nan 0.000 0.493 321 Y N 2.365 122.724 120.300 0.098 0.000 2.409 321 Y HA 0.472 5.022 4.550 0.001 0.000 0.343 321 Y C 0.373 176.495 175.900 0.370 0.000 0.973 321 Y CA -1.238 57.022 58.100 0.267 0.000 1.064 321 Y CB 1.244 39.977 38.460 0.455 0.000 1.207 321 Y HN 0.728 nan 8.280 nan 0.000 0.452 322 N N -0.163 118.813 118.700 0.460 0.000 2.531 322 N HA 0.465 5.205 4.740 0.001 0.000 0.290 322 N C 0.385 175.983 175.510 0.147 0.000 1.257 322 N CA -1.098 52.114 53.050 0.269 0.000 0.863 322 N CB 1.087 39.613 38.487 0.065 0.000 1.320 322 N HN 0.454 nan 8.380 nan 0.000 0.538 323 R N -0.508 119.690 120.500 -0.503 0.000 2.140 323 R HA -0.219 4.121 4.340 0.001 0.000 0.250 323 R C 1.310 177.600 176.300 -0.018 0.000 1.150 323 R CA 1.797 57.573 56.100 -0.539 0.000 0.966 323 R CB -0.273 29.615 30.300 -0.688 0.000 0.869 323 R HN 0.702 nan 8.270 nan 0.000 0.445 324 E N 0.546 120.762 120.200 0.027 0.000 2.072 324 E HA -0.160 4.191 4.350 0.001 0.000 0.190 324 E C 1.427 178.158 176.600 0.219 0.000 0.982 324 E CA 1.098 57.560 56.400 0.103 0.000 0.803 324 E CB 0.036 29.779 29.700 0.072 0.000 0.755 324 E HN 0.291 nan 8.360 nan 0.000 0.453 325 D N -0.007 120.574 120.400 0.302 0.000 2.149 325 D HA -0.170 4.470 4.640 0.001 0.000 0.198 325 D C 1.814 178.331 176.300 0.362 0.000 0.990 325 D CA 0.775 55.016 54.000 0.401 0.000 0.839 325 D CB -0.366 40.668 40.800 0.391 0.000 0.948 325 D HN 0.179 nan 8.370 nan 0.000 0.460 326 F N 1.558 121.615 119.950 0.178 0.000 2.126 326 F HA -0.138 4.389 4.527 0.001 0.000 0.299 326 F C 2.547 178.341 175.800 -0.011 0.000 1.096 326 F CA 0.945 58.980 58.000 0.059 0.000 1.255 326 F CB -0.709 38.465 39.000 0.291 0.000 0.997 326 F HN -0.079 nan 8.300 nan 0.000 0.479 327 A N -0.404 122.563 122.820 0.246 0.000 1.929 327 A HA -0.151 4.170 4.320 0.001 0.000 0.216 327 A C 2.185 179.840 177.584 0.118 0.000 1.176 327 A CA 1.188 53.320 52.037 0.158 0.000 0.628 327 A CB -0.536 18.544 19.000 0.133 0.000 0.816 327 A HN 0.287 nan 8.150 nan 0.000 0.444 328 K N -0.219 120.272 120.400 0.151 0.000 2.360 328 K HA -0.013 4.308 4.320 0.001 0.000 0.201 328 K C 1.662 178.324 176.600 0.103 0.000 1.046 328 K CA 0.859 57.231 56.287 0.143 0.000 0.945 328 K CB -0.184 32.460 32.500 0.240 0.000 0.750 328 K HN 0.451 nan 8.250 nan 0.000 0.464 329 A N 0.084 122.930 122.820 0.043 0.000 2.275 329 A HA 0.242 4.563 4.320 0.001 0.000 0.212 329 A C 1.346 178.993 177.584 0.105 0.000 1.201 329 A CA 0.805 52.811 52.037 -0.051 0.000 0.843 329 A CB 0.088 18.670 19.000 -0.697 0.000 0.873 329 A HN 0.379 nan 8.150 nan 0.000 0.492 330 G N -1.888 106.978 108.800 0.110 0.000 2.211 330 G HA2 -0.126 3.835 3.960 0.001 0.000 0.201 330 G HA3 -0.126 3.835 3.960 0.001 0.000 0.201 330 G C -0.128 174.872 174.900 0.166 0.000 0.997 330 G CA -0.002 45.194 45.100 0.159 0.000 0.652 330 G HN 0.263 nan 8.290 nan 0.000 0.500 331 L N 1.481 122.805 121.223 0.168 0.000 2.456 331 L HA 0.609 4.949 4.340 0.001 0.000 0.257 331 L C 0.905 177.898 176.870 0.205 0.000 1.162 331 L CA -0.545 54.436 54.840 0.235 0.000 0.808 331 L CB 0.872 43.115 42.059 0.306 0.000 1.136 331 L HN 0.582 nan 8.230 nan 0.000 0.466 332 Q N -0.065 119.873 119.800 0.230 0.000 2.266 332 Q HA 0.456 4.796 4.340 0.001 0.000 0.261 332 Q C 0.677 176.793 176.000 0.193 0.000 0.985 332 Q CA -0.701 55.206 55.803 0.173 0.000 0.873 332 Q CB 1.725 30.543 28.738 0.134 0.000 1.306 332 Q HN 0.435 nan 8.270 nan 0.000 0.447 333 V N -0.812 119.183 119.914 0.135 0.000 2.594 333 V HA -0.229 3.892 4.120 0.001 0.000 0.253 333 V C 1.264 177.436 176.094 0.130 0.000 1.069 333 V CA 1.817 64.185 62.300 0.114 0.000 1.082 333 V CB -0.713 31.151 31.823 0.068 0.000 0.680 333 V HN 0.826 nan 8.190 nan 0.000 0.469 334 E N 0.088 120.372 120.200 0.141 0.000 2.265 334 E HA -0.086 4.264 4.350 0.001 0.000 0.196 334 E C 1.655 178.397 176.600 0.237 0.000 0.996 334 E CA 1.699 58.187 56.400 0.147 0.000 0.832 334 E CB -0.298 29.469 29.700 0.113 0.000 0.756 334 E HN 0.765 nan 8.360 nan 0.000 0.491 335 F N -0.286 119.716 119.950 0.087 0.000 2.453 335 F HA 0.243 4.770 4.527 0.001 0.000 0.284 335 F C 1.602 177.497 175.800 0.158 0.000 1.065 335 F CA 0.007 58.071 58.000 0.106 0.000 1.411 335 F CB -0.191 38.874 39.000 0.108 0.000 1.131 335 F HN -0.106 nan 8.300 nan 0.000 0.582 336 I N 0.771 121.432 120.570 0.151 0.000 2.151 336 I HA -0.391 3.780 4.170 0.001 0.000 0.243 336 I C 1.994 178.186 176.117 0.126 0.000 1.080 336 I CA 1.551 62.915 61.300 0.108 0.000 1.339 336 I CB -0.591 37.503 38.000 0.157 0.000 1.039 336 I HN 0.170 nan 8.210 nan 0.000 0.409 337 N N 0.471 119.231 118.700 0.100 0.000 2.106 337 N HA -0.103 4.638 4.740 0.001 0.000 0.188 337 N C -0.697 174.881 175.510 0.114 0.000 1.029 337 N CA 1.431 54.531 53.050 0.084 0.000 0.848 337 N CB -1.589 36.931 38.487 0.054 0.000 1.007 337 N HN 0.225 nan 8.380 nan 0.000 0.423 338 P HA -0.044 nan 4.420 nan 0.000 0.216 338 P C 1.554 178.900 177.300 0.076 0.000 1.150 338 P CA 0.803 63.965 63.100 0.103 0.000 0.837 338 P CB 0.102 31.882 31.700 0.133 0.000 0.786 339 I N -2.015 118.547 120.570 -0.013 0.000 2.118 339 I HA -0.294 3.876 4.170 0.001 0.000 0.241 339 I C 2.078 178.139 176.117 -0.093 0.000 1.070 339 I CA 1.770 63.005 61.300 -0.109 0.000 1.327 339 I CB -0.637 37.198 38.000 -0.275 0.000 1.034 339 I HN -0.119 nan 8.210 nan 0.000 0.405 340 F N 0.764 120.627 119.950 -0.145 0.000 2.234 340 F HA -0.197 4.330 4.527 0.001 0.000 0.299 340 F C 2.551 178.247 175.800 -0.173 0.000 1.087 340 F CA 1.502 59.400 58.000 -0.170 0.000 1.340 340 F CB -0.384 38.541 39.000 -0.126 0.000 1.031 340 F HN 0.074 nan 8.300 nan 0.000 0.500 341 E N 0.369 120.626 120.200 0.095 0.000 2.051 341 E HA -0.263 4.088 4.350 0.001 0.000 0.192 341 E C 2.047 178.641 176.600 -0.011 0.000 0.991 341 E CA 1.416 57.837 56.400 0.036 0.000 0.799 341 E CB -0.832 28.908 29.700 0.066 0.000 0.748 341 E HN 0.363 nan 8.360 nan 0.000 0.449 342 F N 0.768 120.650 119.950 -0.113 0.000 2.134 342 F HA -0.146 4.382 4.527 0.001 0.000 0.299 342 F C 2.196 177.874 175.800 -0.204 0.000 1.097 342 F CA 1.865 59.790 58.000 -0.124 0.000 1.264 342 F CB -0.497 38.451 39.000 -0.087 0.000 1.001 342 F HN -0.009 nan 8.300 nan 0.000 0.479 343 S N 0.679 116.170 115.700 -0.348 0.000 2.368 343 S HA -0.199 4.271 4.470 0.001 0.000 0.225 343 S C 2.110 176.188 174.600 -0.870 0.000 1.030 343 S CA 1.209 59.024 58.200 -0.642 0.000 0.999 343 S CB -0.514 62.243 63.200 -0.737 0.000 0.844 343 S HN 0.421 nan 8.310 nan 0.000 0.459 344 R N 1.333 121.350 120.500 -0.805 0.000 2.073 344 R HA -0.098 4.242 4.340 0.001 0.000 0.234 344 R C 2.429 178.558 176.300 -0.285 0.000 1.134 344 R CA 1.463 57.253 56.100 -0.516 0.000 0.952 344 R CB -0.539 29.641 30.300 -0.200 0.000 0.850 344 R HN 0.409 nan 8.270 nan 0.000 0.433 345 A N 0.756 123.408 122.820 -0.279 0.000 1.933 345 A HA -0.138 4.182 4.320 0.001 0.000 0.218 345 A C 2.173 179.587 177.584 -0.283 0.000 1.175 345 A CA 1.265 53.166 52.037 -0.226 0.000 0.628 345 A CB -0.329 18.561 19.000 -0.183 0.000 0.814 345 A HN 0.275 nan 8.150 nan 0.000 0.444 346 M N 0.035 119.357 119.600 -0.463 0.000 2.229 346 M HA -0.113 4.368 4.480 0.001 0.000 0.264 346 M C 1.987 178.189 176.300 -0.163 0.000 1.063 346 M CA 1.126 56.194 55.300 -0.387 0.000 1.114 346 M CB -1.418 30.863 32.600 -0.530 0.000 1.387 346 M HN 0.647 nan 8.290 nan 0.000 0.420 347 N N 0.790 119.414 118.700 -0.126 0.000 2.166 347 N HA -0.179 4.562 4.740 0.001 0.000 0.186 347 N C 1.329 176.850 175.510 0.018 0.000 1.019 347 N CA 1.177 54.240 53.050 0.022 0.000 0.856 347 N CB 0.082 38.649 38.487 0.132 0.000 0.993 347 N HN 0.487 nan 8.380 nan 0.000 0.426 348 E N 0.438 120.622 120.200 -0.026 0.000 2.204 348 E HA -0.099 4.251 4.350 0.001 0.000 0.195 348 E C 1.913 178.497 176.600 -0.026 0.000 0.990 348 E CA 0.521 56.910 56.400 -0.019 0.000 0.821 348 E CB 0.045 29.723 29.700 -0.036 0.000 0.750 348 E HN 0.451 nan 8.360 nan 0.000 0.477 349 L N 0.525 121.716 121.223 -0.053 0.000 2.395 349 L HA -0.069 4.271 4.340 0.001 0.000 0.218 349 L C 0.332 177.210 176.870 0.014 0.000 1.130 349 L CA 0.209 55.014 54.840 -0.058 0.000 0.826 349 L CB -0.172 41.822 42.059 -0.109 0.000 0.941 349 L HN 0.112 nan 8.230 nan 0.000 0.451 350 Q N 1.184 121.015 119.800 0.052 0.000 2.431 350 Q HA -0.191 4.150 4.340 0.001 0.000 0.344 350 Q C -0.233 175.877 176.000 0.184 0.000 1.384 350 Q CA 0.856 56.735 55.803 0.127 0.000 0.984 350 Q CB -1.876 26.941 28.738 0.132 0.000 1.204 350 Q HN 0.483 nan 8.270 nan 0.000 0.392 351 L N 1.107 122.404 121.223 0.122 0.000 2.452 351 L HA 0.131 4.471 4.340 0.001 0.000 0.267 351 L C 1.238 178.252 176.870 0.240 0.000 1.188 351 L CA -0.241 54.658 54.840 0.100 0.000 0.821 351 L CB 0.230 42.078 42.059 -0.353 0.000 1.102 351 L HN 0.352 nan 8.230 nan 0.000 0.470 352 N N -0.480 118.344 118.700 0.206 0.000 2.530 352 N HA 0.127 4.867 4.740 0.001 0.000 0.283 352 N C 0.194 175.817 175.510 0.187 0.000 1.238 352 N CA -0.750 52.401 53.050 0.167 0.000 0.971 352 N CB 0.363 38.869 38.487 0.031 0.000 1.195 352 N HN 0.393 nan 8.380 nan 0.000 0.583 353 D N -0.378 120.094 120.400 0.121 0.000 2.158 353 D HA -0.175 4.465 4.640 0.001 0.000 0.197 353 D C 1.545 177.876 176.300 0.052 0.000 0.995 353 D CA 1.993 56.051 54.000 0.097 0.000 0.846 353 D CB -0.435 40.386 40.800 0.036 0.000 0.941 353 D HN 0.693 nan 8.370 nan 0.000 0.456 354 A N 0.979 123.760 122.820 -0.065 0.000 1.872 354 A HA -0.158 4.163 4.320 0.001 0.000 0.214 354 A C 2.126 179.588 177.584 -0.203 0.000 1.187 354 A CA 1.254 53.155 52.037 -0.227 0.000 0.614 354 A CB -0.464 18.159 19.000 -0.627 0.000 0.826 354 A HN 0.150 nan 8.150 nan 0.000 0.442 355 E N -1.018 119.076 120.200 -0.175 0.000 2.085 355 E HA -0.186 4.165 4.350 0.001 0.000 0.194 355 E C 1.641 178.197 176.600 -0.073 0.000 0.994 355 E CA 1.411 57.759 56.400 -0.086 0.000 0.801 355 E CB -0.312 29.392 29.700 0.007 0.000 0.743 355 E HN 0.638 nan 8.360 nan 0.000 0.453 356 F N 0.806 120.750 119.950 -0.011 0.000 2.102 356 F HA -0.181 4.346 4.527 0.001 0.000 0.298 356 F C 2.397 178.175 175.800 -0.036 0.000 1.105 356 F CA 1.213 59.202 58.000 -0.019 0.000 1.239 356 F CB -0.623 38.353 39.000 -0.040 0.000 0.991 356 F HN 0.006 nan 8.300 nan 0.000 0.474 357 A N -0.060 122.845 122.820 0.142 0.000 1.908 357 A HA -0.169 4.151 4.320 0.001 0.000 0.218 357 A C 2.279 179.962 177.584 0.165 0.000 1.181 357 A CA 1.632 53.734 52.037 0.109 0.000 0.627 357 A CB -1.058 18.014 19.000 0.119 0.000 0.818 357 A HN 0.401 nan 8.150 nan 0.000 0.445 358 L N -0.918 120.374 121.223 0.115 0.000 2.109 358 L HA -0.080 4.261 4.340 0.001 0.000 0.207 358 L C 2.557 179.507 176.870 0.133 0.000 1.086 358 L CA 0.674 55.602 54.840 0.148 0.000 0.760 358 L CB -0.423 41.714 42.059 0.131 0.000 0.910 358 L HN 0.377 nan 8.230 nan 0.000 0.437 359 L N -0.228 121.050 121.223 0.093 0.000 2.079 359 L HA -0.266 4.075 4.340 0.001 0.000 0.210 359 L C 2.457 179.380 176.870 0.088 0.000 1.081 359 L CA 1.522 56.409 54.840 0.079 0.000 0.752 359 L CB -0.273 41.800 42.059 0.024 0.000 0.896 359 L HN 0.269 nan 8.230 nan 0.000 0.433 360 I N -0.665 119.963 120.570 0.098 0.000 2.286 360 I HA -0.228 3.943 4.170 0.001 0.000 0.245 360 I C 2.756 178.914 176.117 0.068 0.000 1.104 360 I CA 0.957 62.306 61.300 0.080 0.000 1.397 360 I CB -0.395 37.623 38.000 0.030 0.000 1.072 360 I HN 0.172 nan 8.210 nan 0.000 0.417 361 A N 1.163 124.023 122.820 0.068 0.000 1.908 361 A HA -0.192 4.128 4.320 0.001 0.000 0.218 361 A C 2.280 179.830 177.584 -0.056 0.000 1.181 361 A CA 1.633 53.581 52.037 -0.147 0.000 0.627 361 A CB -0.849 17.905 19.000 -0.411 0.000 0.818 361 A HN 0.391 nan 8.150 nan 0.000 0.445 362 I N -0.972 119.635 120.570 0.061 0.000 2.315 362 I HA -0.186 3.984 4.170 0.001 0.000 0.248 362 I C 2.802 178.988 176.117 0.114 0.000 1.117 362 I CA 1.363 62.755 61.300 0.154 0.000 1.404 362 I CB -0.216 37.888 38.000 0.173 0.000 1.071 362 I HN 0.388 nan 8.210 nan 0.000 0.419 363 S N 1.028 116.764 115.700 0.059 0.000 2.355 363 S HA -0.122 4.348 4.470 0.001 0.000 0.222 363 S C 2.086 176.685 174.600 -0.002 0.000 1.031 363 S CA 1.234 59.455 58.200 0.035 0.000 0.993 363 S CB -0.244 62.970 63.200 0.023 0.000 0.859 363 S HN 0.307 nan 8.310 nan 0.000 0.453 364 I N 0.201 120.717 120.570 -0.090 0.000 2.208 364 I HA -0.142 4.029 4.170 0.001 0.000 0.245 364 I C 0.580 176.574 176.117 -0.204 0.000 1.097 364 I CA 1.064 62.228 61.300 -0.228 0.000 1.363 364 I CB -0.348 37.373 38.000 -0.466 0.000 1.051 364 I HN 0.243 nan 8.210 nan 0.000 0.413 365 F N 1.585 121.547 119.950 0.020 0.000 2.913 365 F HA 0.134 4.661 4.527 0.001 0.000 0.306 365 F C 0.823 176.649 175.800 0.044 0.000 1.205 365 F CA -0.157 57.873 58.000 0.050 0.000 1.359 365 F CB -0.762 38.267 39.000 0.048 0.000 1.260 365 F HN -0.184 nan 8.300 nan 0.000 0.545 366 S N 0.736 116.538 115.700 0.170 0.000 2.411 366 S HA 0.382 4.853 4.470 0.001 0.000 0.294 366 S C 1.337 175.998 174.600 0.102 0.000 1.115 366 S CA -0.303 57.968 58.200 0.118 0.000 1.071 366 S CB 1.217 64.463 63.200 0.077 0.000 0.967 366 S HN 0.504 nan 8.310 nan 0.000 0.488 367 A N 2.743 125.613 122.820 0.084 0.000 2.178 367 A HA -0.114 4.207 4.320 0.001 0.000 0.218 367 A C 1.660 179.274 177.584 0.050 0.000 1.157 367 A CA 1.334 53.408 52.037 0.061 0.000 0.689 367 A CB -0.244 18.775 19.000 0.031 0.000 0.787 367 A HN 0.811 nan 8.150 nan 0.000 0.465 368 D N -1.078 119.352 120.400 0.050 0.000 2.349 368 D HA -0.003 4.638 4.640 0.001 0.000 0.214 368 D C 0.355 176.677 176.300 0.037 0.000 1.063 368 D CA -0.320 53.704 54.000 0.040 0.000 0.847 368 D CB -0.268 40.554 40.800 0.037 0.000 0.933 368 D HN 0.072 nan 8.370 nan 0.000 0.513 369 R N 1.633 122.159 120.500 0.043 0.000 2.697 369 R HA 0.155 4.496 4.340 0.001 0.000 0.265 369 R C -2.131 174.190 176.300 0.035 0.000 1.009 369 R CA -1.246 54.878 56.100 0.040 0.000 1.099 369 R CB -1.105 29.223 30.300 0.047 0.000 0.965 369 R HN 0.124 nan 8.270 nan 0.000 0.428 370 P HA -0.065 nan 4.420 nan 0.000 0.263 370 P C -0.137 177.182 177.300 0.031 0.000 1.175 370 P CA 0.423 63.540 63.100 0.028 0.000 0.761 370 P CB 0.322 32.039 31.700 0.029 0.000 0.794 371 N N -1.468 117.248 118.700 0.026 0.000 2.800 371 N HA -0.134 4.606 4.740 0.001 0.000 0.250 371 N C -0.603 174.921 175.510 0.023 0.000 1.078 371 N CA 0.455 53.520 53.050 0.024 0.000 0.804 371 N CB -1.854 36.649 38.487 0.026 0.000 1.135 371 N HN 0.177 nan 8.380 nan 0.000 0.565 372 V N 1.595 121.526 119.914 0.027 0.000 2.508 372 V HA 0.016 4.137 4.120 0.001 0.000 0.281 372 V C 1.658 177.764 176.094 0.019 0.000 1.041 372 V CA 0.370 62.686 62.300 0.027 0.000 1.016 372 V CB 1.908 33.755 31.823 0.040 0.000 0.984 372 V HN 0.275 nan 8.190 nan 0.000 0.478 373 Q N 2.999 122.806 119.800 0.012 0.000 2.013 373 Q HA -0.060 4.281 4.340 0.001 0.000 0.195 373 Q C 0.805 176.809 176.000 0.007 0.000 0.974 373 Q CA 0.819 56.626 55.803 0.007 0.000 0.826 373 Q CB 0.122 28.860 28.738 0.001 0.000 0.895 373 Q HN 0.824 nan 8.270 nan 0.000 0.448 374 D N 1.008 121.411 120.400 0.004 0.000 2.608 374 D HA 0.009 4.649 4.640 0.001 0.000 0.224 374 D C 0.679 176.985 176.300 0.010 0.000 1.123 374 D CA 0.230 54.232 54.000 0.003 0.000 1.030 374 D CB 0.360 41.158 40.800 -0.005 0.000 1.093 374 D HN 0.266 nan 8.370 nan 0.000 0.497 375 Q N 0.865 120.673 119.800 0.013 0.000 2.135 375 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 375 Q C 1.716 177.719 176.000 0.004 0.000 0.981 375 Q CA 0.964 56.777 55.803 0.016 0.000 0.856 375 Q CB 0.143 28.891 28.738 0.017 0.000 0.902 375 Q HN 0.428 nan 8.270 nan 0.000 0.425 376 L N 0.540 121.762 121.223 -0.001 0.000 2.056 376 L HA -0.216 4.124 4.340 0.001 0.000 0.207 376 L C 2.329 179.181 176.870 -0.030 0.000 1.078 376 L CA 1.829 56.663 54.840 -0.011 0.000 0.749 376 L CB -0.323 41.734 42.059 -0.003 0.000 0.901 376 L HN 0.131 nan 8.230 nan 0.000 0.433 377 Q N -1.139 118.646 119.800 -0.025 0.000 2.123 377 Q HA -0.095 4.245 4.340 0.001 0.000 0.199 377 Q C 2.052 178.020 176.000 -0.053 0.000 0.966 377 Q CA 1.915 57.694 55.803 -0.040 0.000 0.845 377 Q CB -0.359 28.363 28.738 -0.028 0.000 0.907 377 Q HN 0.372 nan 8.270 nan 0.000 0.439 378 V N 0.919 120.828 119.914 -0.008 0.000 2.295 378 V HA -0.250 3.870 4.120 0.001 0.000 0.246 378 V C 2.291 178.366 176.094 -0.031 0.000 1.049 378 V CA 2.242 64.568 62.300 0.044 0.000 1.024 378 V CB -0.617 31.277 31.823 0.119 0.000 0.648 378 V HN 0.510 nan 8.190 nan 0.000 0.447 379 E N -0.069 120.084 120.200 -0.080 0.000 2.085 379 E HA -0.249 4.102 4.350 0.001 0.000 0.194 379 E C 2.493 178.829 176.600 -0.439 0.000 0.994 379 E CA 1.304 57.564 56.400 -0.235 0.000 0.801 379 E CB -0.029 29.557 29.700 -0.190 0.000 0.743 379 E HN 0.519 nan 8.360 nan 0.000 0.453 380 R N -0.041 120.309 120.500 -0.250 0.000 2.096 380 R HA -0.091 4.250 4.340 0.001 0.000 0.235 380 R C 2.556 178.757 176.300 -0.166 0.000 1.127 380 R CA 0.863 56.857 56.100 -0.177 0.000 0.968 380 R CB -0.191 30.061 30.300 -0.081 0.000 0.861 380 R HN 0.253 nan 8.270 nan 0.000 0.440 381 L N 0.425 121.518 121.223 -0.216 0.000 2.056 381 L HA -0.194 4.147 4.340 0.001 0.000 0.207 381 L C 2.763 179.557 176.870 -0.127 0.000 1.078 381 L CA 1.293 55.949 54.840 -0.306 0.000 0.749 381 L CB -0.395 41.253 42.059 -0.684 0.000 0.901 381 L HN 0.285 nan 8.230 nan 0.000 0.433 382 Q N -0.410 119.345 119.800 -0.074 0.000 2.084 382 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 382 Q C 2.099 178.239 176.000 0.234 0.000 0.978 382 Q CA 1.747 57.641 55.803 0.152 0.000 0.844 382 Q CB -0.039 28.763 28.738 0.106 0.000 0.898 382 Q HN 0.630 nan 8.270 nan 0.000 0.426 383 H N -1.124 118.011 119.070 0.108 0.000 2.387 383 H HA -0.099 4.457 4.556 0.001 0.000 0.299 383 H C 2.441 177.801 175.328 0.053 0.000 1.090 383 H CA 1.416 57.520 56.048 0.092 0.000 1.332 383 H CB 0.011 29.805 29.762 0.054 0.000 1.386 383 H HN 0.452 nan 8.280 nan 0.000 0.516 384 T N -0.776 113.831 114.554 0.088 0.000 2.720 384 T HA -0.245 4.105 4.350 0.001 0.000 0.268 384 T C 1.712 176.337 174.700 -0.125 0.000 1.037 384 T CA 1.347 63.390 62.100 -0.095 0.000 1.144 384 T CB -0.631 68.064 68.868 -0.289 0.000 0.864 384 T HN 0.349 nan 8.240 nan 0.000 0.444 385 Y N 1.055 121.403 120.300 0.081 0.000 2.263 385 Y HA 0.144 4.695 4.550 0.001 0.000 0.292 385 Y C 2.897 178.896 175.900 0.166 0.000 1.130 385 Y CA 0.474 58.647 58.100 0.121 0.000 1.179 385 Y CB -0.622 37.933 38.460 0.158 0.000 0.998 385 Y HN 0.062 nan 8.280 nan 0.000 0.532 386 V N 0.116 120.239 119.914 0.348 0.000 2.332 386 V HA -0.264 3.856 4.120 0.001 0.000 0.248 386 V C 2.240 178.508 176.094 0.289 0.000 1.055 386 V CA 1.975 64.493 62.300 0.364 0.000 1.038 386 V CB -0.364 31.686 31.823 0.378 0.000 0.651 386 V HN 0.410 nan 8.190 nan 0.000 0.450 387 E N -0.055 120.246 120.200 0.169 0.000 2.072 387 E HA -0.135 4.216 4.350 0.001 0.000 0.190 387 E C 2.393 179.013 176.600 0.034 0.000 0.982 387 E CA 1.316 57.750 56.400 0.056 0.000 0.803 387 E CB -0.305 29.396 29.700 0.001 0.000 0.755 387 E HN 0.564 nan 8.360 nan 0.000 0.453 388 A N 1.528 124.382 122.820 0.057 0.000 1.883 388 A HA -0.198 4.122 4.320 0.001 0.000 0.217 388 A C 2.242 179.910 177.584 0.140 0.000 1.186 388 A CA 1.352 53.432 52.037 0.072 0.000 0.624 388 A CB -0.714 18.320 19.000 0.057 0.000 0.822 388 A HN 0.243 nan 8.150 nan 0.000 0.444 389 L N -0.548 120.787 121.223 0.187 0.000 2.012 389 L HA -0.215 4.125 4.340 0.001 0.000 0.210 389 L C 2.326 179.289 176.870 0.155 0.000 1.073 389 L CA 2.864 57.847 54.840 0.238 0.000 0.748 389 L CB -1.027 41.235 42.059 0.339 0.000 0.891 389 L HN 0.668 nan 8.230 nan 0.000 0.431 390 H N -1.117 117.791 119.070 -0.269 0.000 2.290 390 H HA -0.179 4.378 4.556 0.001 0.000 0.298 390 H C 2.102 177.247 175.328 -0.306 0.000 1.087 390 H CA 1.478 57.045 56.048 -0.801 0.000 1.291 390 H CB 0.099 29.283 29.762 -0.964 0.000 1.369 390 H HN 0.483 nan 8.280 nan 0.000 0.492 391 A N 0.139 122.972 122.820 0.022 0.000 1.883 391 A HA -0.252 4.069 4.320 0.001 0.000 0.217 391 A C 2.299 179.932 177.584 0.082 0.000 1.186 391 A CA 1.696 53.736 52.037 0.005 0.000 0.624 391 A CB -1.337 17.652 19.000 -0.019 0.000 0.822 391 A HN 0.733 nan 8.150 nan 0.000 0.444 392 Y N 0.511 120.831 120.300 0.033 0.000 2.181 392 Y HA -0.149 4.401 4.550 0.001 0.000 0.288 392 Y C 2.241 178.202 175.900 0.102 0.000 1.146 392 Y CA 1.968 60.104 58.100 0.060 0.000 1.164 392 Y CB -0.192 38.313 38.460 0.074 0.000 0.982 392 Y HN 0.059 nan 8.280 nan 0.000 0.515 393 V N -0.543 119.545 119.914 0.289 0.000 2.809 393 V HA -0.214 3.907 4.120 0.001 0.000 0.256 393 V C 2.114 178.286 176.094 0.129 0.000 1.080 393 V CA 1.827 64.292 62.300 0.275 0.000 1.102 393 V CB -0.621 31.407 31.823 0.342 0.000 0.705 393 V HN 0.392 nan 8.190 nan 0.000 0.475 394 S N -0.207 115.533 115.700 0.066 0.000 2.481 394 S HA 0.097 4.567 4.470 0.001 0.000 0.231 394 S C 1.735 176.301 174.600 -0.056 0.000 0.996 394 S CA 1.005 59.216 58.200 0.019 0.000 0.942 394 S CB -0.074 63.142 63.200 0.028 0.000 0.768 394 S HN 0.551 nan 8.310 nan 0.000 0.520 395 I N 0.047 120.551 120.570 -0.109 0.000 2.628 395 I HA -0.029 4.141 4.170 0.001 0.000 0.255 395 I C 2.390 178.408 176.117 -0.165 0.000 1.119 395 I CA 0.776 61.980 61.300 -0.161 0.000 1.448 395 I CB -0.343 37.521 38.000 -0.227 0.000 1.133 395 I HN 0.390 nan 8.210 nan 0.000 0.438 396 H N 0.557 119.411 119.070 -0.359 0.000 2.395 396 H HA -0.027 4.529 4.556 0.001 0.000 0.299 396 H C 0.310 175.366 175.328 -0.453 0.000 1.070 396 H CA 0.884 56.694 56.048 -0.396 0.000 1.356 396 H CB 0.457 29.986 29.762 -0.387 0.000 1.401 396 H HN 0.243 nan 8.280 nan 0.000 0.524 397 H N 0.319 119.305 119.070 -0.141 0.000 2.348 397 H HA 0.155 4.711 4.556 0.001 0.000 0.232 397 H C -1.856 173.400 175.328 -0.120 0.000 1.419 397 H CA -1.718 54.235 56.048 -0.160 0.000 1.416 397 H CB 1.409 31.090 29.762 -0.135 0.000 1.510 397 H HN 0.493 nan 8.280 nan 0.000 0.507 398 P HA -0.086 nan 4.420 nan 0.000 0.229 398 P C 0.950 178.020 177.300 -0.384 0.000 1.160 398 P CA 1.099 64.036 63.100 -0.272 0.000 0.777 398 P CB 0.601 32.056 31.700 -0.408 0.000 0.814 399 H N -1.592 117.498 119.070 0.034 0.000 2.681 399 H HA 0.135 4.692 4.556 0.001 0.000 0.268 399 H C 0.161 175.503 175.328 0.023 0.000 0.967 399 H CA 0.105 56.168 56.048 0.025 0.000 1.233 399 H CB 0.217 29.988 29.762 0.016 0.000 1.445 399 H HN 0.124 nan 8.280 nan 0.000 0.494 400 D N 1.579 122.051 120.400 0.120 0.000 2.468 400 D HA 0.087 4.727 4.640 0.001 0.000 0.218 400 D C 1.144 177.459 176.300 0.025 0.000 1.155 400 D CA -0.185 53.841 54.000 0.043 0.000 0.924 400 D CB 0.388 41.173 40.800 -0.025 0.000 1.029 400 D HN -0.001 nan 8.370 nan 0.000 0.515 401 R N 2.462 122.983 120.500 0.034 0.000 2.285 401 R HA 0.016 4.357 4.340 0.001 0.000 0.213 401 R C 1.437 177.756 176.300 0.032 0.000 1.068 401 R CA 0.419 56.543 56.100 0.041 0.000 1.004 401 R CB 0.212 30.540 30.300 0.047 0.000 0.873 401 R HN 0.484 nan 8.270 nan 0.000 0.467 402 L N -0.150 121.072 121.223 -0.001 0.000 2.492 402 L HA -0.055 4.286 4.340 0.001 0.000 0.223 402 L C 2.091 178.927 176.870 -0.056 0.000 1.132 402 L CA 0.230 55.053 54.840 -0.029 0.000 0.850 402 L CB -0.037 41.996 42.059 -0.043 0.000 0.966 402 L HN 0.123 nan 8.230 nan 0.000 0.454 403 M N -1.206 118.355 119.600 -0.065 0.000 2.175 403 M HA -0.177 4.303 4.480 0.001 0.000 0.264 403 M C 2.201 178.502 176.300 0.001 0.000 1.063 403 M CA 1.551 56.780 55.300 -0.118 0.000 1.119 403 M CB -0.932 31.490 32.600 -0.297 0.000 1.377 403 M HN 0.222 nan 8.290 nan 0.000 0.415 404 F N 2.991 122.888 119.950 -0.089 0.000 2.026 404 F HA -0.120 4.407 4.527 0.001 0.000 0.296 404 F C -0.738 175.011 175.800 -0.085 0.000 1.133 404 F CA 1.673 59.619 58.000 -0.090 0.000 1.188 404 F CB -2.156 36.719 39.000 -0.209 0.000 0.968 404 F HN 0.075 nan 8.300 nan 0.000 0.476 405 P HA -0.199 nan 4.420 nan 0.000 0.215 405 P C 1.485 178.623 177.300 -0.271 0.000 1.153 405 P CA 1.965 64.799 63.100 -0.444 0.000 0.853 405 P CB -0.352 31.209 31.700 -0.231 0.000 0.788 406 R N -0.919 119.478 120.500 -0.172 0.000 2.139 406 R HA -0.067 4.274 4.340 0.001 0.000 0.243 406 R C 2.581 178.802 176.300 -0.132 0.000 1.145 406 R CA 1.583 57.604 56.100 -0.131 0.000 0.976 406 R CB -0.648 29.583 30.300 -0.114 0.000 0.866 406 R HN 0.263 nan 8.270 nan 0.000 0.449 407 M N -0.097 119.415 119.600 -0.146 0.000 2.236 407 M HA -0.093 4.388 4.480 0.001 0.000 0.266 407 M C 2.017 178.247 176.300 -0.118 0.000 1.070 407 M CA 1.304 56.533 55.300 -0.118 0.000 1.137 407 M CB 0.037 32.598 32.600 -0.065 0.000 1.378 407 M HN 0.137 nan 8.290 nan 0.000 0.426 408 L N -0.456 120.642 121.223 -0.208 0.000 2.109 408 L HA -0.150 4.191 4.340 0.001 0.000 0.207 408 L C 2.403 179.216 176.870 -0.096 0.000 1.086 408 L CA 0.615 55.352 54.840 -0.172 0.000 0.760 408 L CB -0.486 41.386 42.059 -0.312 0.000 0.910 408 L HN 0.356 nan 8.230 nan 0.000 0.437 409 M N -0.293 119.243 119.600 -0.106 0.000 2.446 409 M HA -0.156 4.324 4.480 0.001 0.000 0.263 409 M C 1.954 178.254 176.300 -0.000 0.000 1.066 409 M CA 1.372 56.640 55.300 -0.054 0.000 1.087 409 M CB -0.928 31.635 32.600 -0.062 0.000 1.406 409 M HN 0.155 nan 8.290 nan 0.000 0.459 410 K N 0.380 120.790 120.400 0.016 0.000 2.288 410 K HA 0.045 4.365 4.320 0.001 0.000 0.201 410 K C 1.989 178.673 176.600 0.141 0.000 1.048 410 K CA 0.755 57.114 56.287 0.120 0.000 0.956 410 K CB -0.258 32.308 32.500 0.109 0.000 0.746 410 K HN 0.401 nan 8.250 nan 0.000 0.461 411 L N 0.507 121.767 121.223 0.063 0.000 2.201 411 L HA -0.135 4.205 4.340 0.001 0.000 0.212 411 L C 2.304 179.185 176.870 0.018 0.000 1.105 411 L CA 0.472 55.335 54.840 0.040 0.000 0.775 411 L CB -0.568 41.510 42.059 0.032 0.000 0.913 411 L HN -0.147 nan 8.230 nan 0.000 0.440 412 V N -0.755 119.170 119.914 0.019 0.000 2.237 412 V HA -0.294 3.827 4.120 0.001 0.000 0.245 412 V C 2.571 178.671 176.094 0.009 0.000 1.046 412 V CA 2.187 64.494 62.300 0.011 0.000 1.007 412 V CB -0.608 31.220 31.823 0.009 0.000 0.638 412 V HN 0.383 nan 8.190 nan 0.000 0.445 413 S N -0.151 115.570 115.700 0.035 0.000 2.383 413 S HA -0.153 4.318 4.470 0.001 0.000 0.229 413 S C 1.887 176.439 174.600 -0.081 0.000 1.030 413 S CA 1.498 59.716 58.200 0.031 0.000 1.002 413 S CB -0.411 62.884 63.200 0.158 0.000 0.829 413 S HN 0.444 nan 8.310 nan 0.000 0.467 414 L N 0.717 121.857 121.223 -0.138 0.000 2.201 414 L HA -0.050 4.291 4.340 0.001 0.000 0.212 414 L C 2.695 179.489 176.870 -0.127 0.000 1.105 414 L CA 0.738 55.428 54.840 -0.250 0.000 0.775 414 L CB -0.239 41.689 42.059 -0.218 0.000 0.913 414 L HN 0.179 nan 8.230 nan 0.000 0.440 415 R N -0.535 119.927 120.500 -0.064 0.000 2.073 415 R HA -0.106 4.235 4.340 0.001 0.000 0.234 415 R C 2.207 178.485 176.300 -0.036 0.000 1.134 415 R CA 1.658 57.736 56.100 -0.038 0.000 0.952 415 R CB -1.163 29.127 30.300 -0.016 0.000 0.850 415 R HN 0.263 nan 8.270 nan 0.000 0.433 416 T N 2.271 116.807 114.554 -0.031 0.000 2.665 416 T HA -0.109 4.242 4.350 0.001 0.000 0.268 416 T C 2.020 176.713 174.700 -0.012 0.000 1.035 416 T CA 1.277 63.367 62.100 -0.017 0.000 1.151 416 T CB -0.229 68.638 68.868 -0.001 0.000 0.862 416 T HN 0.134 nan 8.240 nan 0.000 0.438 417 L N 0.981 122.187 121.223 -0.029 0.000 2.083 417 L HA -0.111 4.229 4.340 0.001 0.000 0.209 417 L C 2.846 179.738 176.870 0.038 0.000 1.083 417 L CA 1.394 56.255 54.840 0.034 0.000 0.752 417 L CB -0.647 41.371 42.059 -0.068 0.000 0.899 417 L HN 0.323 nan 8.230 nan 0.000 0.433 418 S N -1.275 114.403 115.700 -0.035 0.000 2.419 418 S HA -0.204 4.267 4.470 0.001 0.000 0.233 418 S C 2.208 176.777 174.600 -0.053 0.000 1.016 418 S CA 1.744 59.912 58.200 -0.054 0.000 0.974 418 S CB -0.113 63.055 63.200 -0.054 0.000 0.786 418 S HN 0.376 nan 8.310 nan 0.000 0.492 419 S N 0.007 115.677 115.700 -0.050 0.000 2.362 419 S HA 0.004 4.475 4.470 0.001 0.000 0.221 419 S C 1.811 176.344 174.600 -0.111 0.000 1.032 419 S CA 1.180 59.340 58.200 -0.067 0.000 0.973 419 S CB -0.544 62.628 63.200 -0.046 0.000 0.849 419 S HN 0.446 nan 8.310 nan 0.000 0.465 420 V N 2.487 122.346 119.914 -0.091 0.000 2.380 420 V HA -0.216 3.905 4.120 0.001 0.000 0.251 420 V C 2.401 178.222 176.094 -0.455 0.000 1.063 420 V CA 2.246 64.467 62.300 -0.132 0.000 1.055 420 V CB -0.963 30.897 31.823 0.063 0.000 0.657 420 V HN 0.668 nan 8.190 nan 0.000 0.455 421 H N 0.839 119.462 119.070 -0.745 0.000 2.353 421 H HA -0.162 4.394 4.556 0.001 0.000 0.300 421 H C 2.540 177.495 175.328 -0.621 0.000 1.090 421 H CA 2.067 57.437 56.048 -1.130 0.000 1.327 421 H CB 0.057 29.324 29.762 -0.825 0.000 1.383 421 H HN 0.590 nan 8.280 nan 0.000 0.508 422 S N 0.184 115.649 115.700 -0.391 0.000 2.399 422 S HA -0.140 4.330 4.470 0.001 0.000 0.231 422 S C 1.857 176.308 174.600 -0.249 0.000 1.022 422 S CA 1.318 59.337 58.200 -0.302 0.000 0.983 422 S CB -0.271 62.844 63.200 -0.142 0.000 0.803 422 S HN 0.571 nan 8.310 nan 0.000 0.480 423 E N 0.847 120.912 120.200 -0.225 0.000 2.072 423 E HA -0.200 4.151 4.350 0.001 0.000 0.191 423 E C 2.262 178.801 176.600 -0.102 0.000 0.985 423 E CA 1.296 57.639 56.400 -0.095 0.000 0.801 423 E CB -0.243 29.410 29.700 -0.078 0.000 0.750 423 E HN 0.686 nan 8.360 nan 0.000 0.452 424 Q N 1.061 120.675 119.800 -0.309 0.000 2.061 424 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 424 Q C 2.116 177.971 176.000 -0.242 0.000 0.984 424 Q CA 1.564 57.199 55.803 -0.281 0.000 0.846 424 Q CB -0.321 28.134 28.738 -0.472 0.000 0.902 424 Q HN 0.108 nan 8.270 nan 0.000 0.421 425 V N 0.502 120.173 119.914 -0.405 0.000 2.490 425 V HA -0.198 3.922 4.120 0.001 0.000 0.250 425 V C 2.008 178.077 176.094 -0.043 0.000 1.061 425 V CA 1.873 64.038 62.300 -0.225 0.000 1.064 425 V CB -0.701 30.951 31.823 -0.285 0.000 0.670 425 V HN 0.490 nan 8.190 nan 0.000 0.461 426 F N 1.282 121.136 119.950 -0.160 0.000 2.163 426 F HA -0.007 4.520 4.527 0.001 0.000 0.297 426 F C 2.241 177.999 175.800 -0.071 0.000 1.094 426 F CA 1.139 59.081 58.000 -0.097 0.000 1.290 426 F CB -0.528 38.414 39.000 -0.096 0.000 1.017 426 F HN 0.077 nan 8.300 nan 0.000 0.483 427 A N 0.443 123.181 122.820 -0.135 0.000 1.908 427 A HA -0.168 4.152 4.320 0.001 0.000 0.218 427 A C 2.051 179.522 177.584 -0.189 0.000 1.181 427 A CA 1.710 53.635 52.037 -0.186 0.000 0.627 427 A CB -1.132 17.838 19.000 -0.051 0.000 0.818 427 A HN 0.383 nan 8.150 nan 0.000 0.445 428 L N -0.353 120.798 121.223 -0.120 0.000 2.079 428 L HA -0.131 4.210 4.340 0.001 0.000 0.210 428 L C 2.597 179.387 176.870 -0.134 0.000 1.081 428 L CA 1.469 56.257 54.840 -0.086 0.000 0.752 428 L CB -1.026 41.042 42.059 0.015 0.000 0.896 428 L HN 0.346 nan 8.230 nan 0.000 0.433 429 R N -0.349 120.034 120.500 -0.196 0.000 2.088 429 R HA -0.113 4.228 4.340 0.001 0.000 0.232 429 R C 2.202 178.347 176.300 -0.259 0.000 1.136 429 R CA 1.396 57.366 56.100 -0.216 0.000 0.926 429 R CB -0.835 29.299 30.300 -0.276 0.000 0.837 429 R HN 0.335 nan 8.270 nan 0.000 0.429 430 L N 1.570 122.546 121.223 -0.413 0.000 2.261 430 L HA -0.177 4.164 4.340 0.001 0.000 0.216 430 L C 2.076 178.832 176.870 -0.190 0.000 1.114 430 L CA 1.205 55.852 54.840 -0.322 0.000 0.777 430 L CB -0.452 41.365 42.059 -0.405 0.000 0.910 430 L HN 0.363 nan 8.230 nan 0.000 0.440 431 Q N -0.706 118.991 119.800 -0.171 0.000 2.204 431 Q HA 0.029 4.370 4.340 0.001 0.000 0.209 431 Q C -0.415 175.511 176.000 -0.124 0.000 0.861 431 Q CA -0.042 55.685 55.803 -0.127 0.000 0.971 431 Q CB -0.113 28.557 28.738 -0.113 0.000 1.095 431 Q HN 0.175 nan 8.270 nan 0.000 0.486 432 D N 1.522 121.850 120.400 -0.121 0.000 2.735 432 D HA -0.174 4.466 4.640 0.001 0.000 0.235 432 D C -1.080 175.152 176.300 -0.113 0.000 1.175 432 D CA 0.929 54.871 54.000 -0.097 0.000 0.683 432 D CB -0.649 40.105 40.800 -0.077 0.000 1.008 432 D HN 0.266 nan 8.370 nan 0.000 0.416 433 K N 1.246 121.564 120.400 -0.137 0.000 2.464 433 K HA 0.397 4.718 4.320 0.001 0.000 0.252 433 K C -0.807 175.716 176.600 -0.128 0.000 1.000 433 K CA -0.780 55.367 56.287 -0.233 0.000 0.951 433 K CB 0.722 33.005 32.500 -0.362 0.000 1.183 433 K HN -0.061 nan 8.250 nan 0.000 0.445 434 K N 3.596 123.963 120.400 -0.056 0.000 2.349 434 K HA 0.244 4.565 4.320 0.001 0.000 0.289 434 K C -0.311 176.442 176.600 0.255 0.000 1.064 434 K CA -0.069 56.268 56.287 0.083 0.000 0.947 434 K CB 0.383 32.920 32.500 0.062 0.000 1.007 434 K HN 0.506 nan 8.250 nan 0.000 0.478 435 L N 6.090 127.479 121.223 0.277 0.000 2.461 435 L HA 0.181 4.521 4.340 0.001 0.000 0.272 435 L C -1.525 175.449 176.870 0.174 0.000 1.197 435 L CA -1.692 53.322 54.840 0.291 0.000 0.836 435 L CB 0.134 42.352 42.059 0.265 0.000 1.105 435 L HN 0.538 nan 8.230 nan 0.000 0.477 436 P HA 0.144 nan 4.420 nan 0.000 0.272 436 P C -2.326 174.990 177.300 0.026 0.000 1.240 436 P CA -1.411 61.722 63.100 0.056 0.000 0.791 436 P CB 0.035 31.741 31.700 0.010 0.000 0.978 437 P HA -0.148 nan 4.420 nan 0.000 0.215 437 P C 1.707 178.989 177.300 -0.031 0.000 1.157 437 P CA 0.861 63.961 63.100 -0.000 0.000 0.868 437 P CB -0.215 31.478 31.700 -0.011 0.000 0.788 438 L N -0.987 120.194 121.223 -0.069 0.000 2.083 438 L HA -0.122 4.219 4.340 0.001 0.000 0.209 438 L C 2.000 178.752 176.870 -0.196 0.000 1.083 438 L CA 1.855 56.623 54.840 -0.119 0.000 0.752 438 L CB -1.357 40.620 42.059 -0.136 0.000 0.899 438 L HN -0.082 nan 8.230 nan 0.000 0.433 439 L N -2.073 119.021 121.223 -0.215 0.000 2.307 439 L HA 0.008 4.349 4.340 0.001 0.000 0.211 439 L C 2.497 179.291 176.870 -0.127 0.000 1.099 439 L CA 0.768 55.376 54.840 -0.387 0.000 0.816 439 L CB -0.565 41.293 42.059 -0.335 0.000 0.952 439 L HN 0.208 nan 8.230 nan 0.000 0.455 440 S N 0.260 115.976 115.700 0.027 0.000 2.356 440 S HA -0.252 4.219 4.470 0.001 0.000 0.223 440 S C 1.908 176.627 174.600 0.198 0.000 1.032 440 S CA 1.729 60.014 58.200 0.141 0.000 1.005 440 S CB -0.050 63.237 63.200 0.144 0.000 0.867 440 S HN 0.440 nan 8.310 nan 0.000 0.449 441 E N 0.516 120.796 120.200 0.134 0.000 2.065 441 E HA -0.214 4.137 4.350 0.001 0.000 0.201 441 E C 2.033 178.721 176.600 0.145 0.000 1.016 441 E CA 1.960 58.456 56.400 0.160 0.000 0.818 441 E CB -0.349 29.357 29.700 0.009 0.000 0.749 441 E HN 0.819 nan 8.360 nan 0.000 0.453 442 I N -2.886 117.652 120.570 -0.053 0.000 2.716 442 I HA -0.043 4.128 4.170 0.001 0.000 0.259 442 I C 1.443 177.599 176.117 0.065 0.000 1.172 442 I CA 0.505 61.745 61.300 -0.100 0.000 1.478 442 I CB -0.177 37.626 38.000 -0.327 0.000 1.104 442 I HN 0.109 nan 8.210 nan 0.000 0.439 443 W N 1.268 122.603 121.300 0.059 0.000 2.842 443 W HA 0.330 4.990 4.660 0.001 0.000 0.267 443 W C 0.422 176.926 176.519 -0.026 0.000 1.219 443 W CA -0.342 57.037 57.345 0.056 0.000 1.458 443 W CB -0.419 29.126 29.460 0.141 0.000 1.006 443 W HN -0.005 nan 8.180 nan 0.000 0.603 444 D N 0.841 121.316 120.400 0.126 0.000 2.302 444 D HA 0.112 4.753 4.640 0.001 0.000 0.248 444 D C -0.000 176.059 176.300 -0.402 0.000 1.094 444 D CA 0.063 54.022 54.000 -0.068 0.000 0.897 444 D CB 2.914 43.708 40.800 -0.009 0.000 1.200 444 D HN -0.303 nan 8.370 nan 0.000 0.429 445 V N 5.416 125.180 119.914 -0.251 0.000 2.368 445 V HA 0.147 4.268 4.120 0.001 0.000 0.266 445 V C -0.129 175.840 176.094 -0.210 0.000 1.045 445 V CA -0.276 61.880 62.300 -0.239 0.000 0.899 445 V CB 0.234 32.016 31.823 -0.068 0.000 1.006 445 V HN 0.484 nan 8.190 nan 0.000 0.470 446 H N 0.000 119.101 119.070 0.051 0.000 2.539 446 H HA 0.000 4.557 4.556 0.001 0.000 0.296 446 H CA 0.000 56.072 56.048 0.041 0.000 1.023 446 H CB 0.000 29.782 29.762 0.033 0.000 1.292 446 H HN 0.000 nan 8.280 nan 0.000 0.496