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 1pq9_1_C DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSFXXXXKV TPWPLXXXXQ SRDARQQRFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF LKDFTYSKDD FHRAGLQVEF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRLQDKKL PPLLSEIWD 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 220 L HA 0.000 nan 4.340 nan 0.000 0.249 220 L C 0.000 176.873 176.870 0.004 0.000 1.165 220 L CA 0.000 54.841 54.840 0.001 0.000 0.813 220 L CB 0.000 42.063 42.059 0.006 0.000 0.961 221 T N -0.446 114.111 114.554 0.005 0.000 2.849 221 T HA 0.503 4.853 4.350 -0.000 0.000 0.284 221 T C 1.377 176.084 174.700 0.012 0.000 1.004 221 T CA 0.196 62.297 62.100 0.002 0.000 1.021 221 T CB 1.882 70.747 68.868 -0.005 0.000 1.013 221 T HN 0.590 nan 8.240 nan 0.000 0.527 222 A N 1.238 124.064 122.820 0.009 0.000 1.940 222 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 222 A C 2.647 180.240 177.584 0.015 0.000 1.176 222 A CA 1.950 53.995 52.037 0.014 0.000 0.631 222 A CB -1.576 17.430 19.000 0.009 0.000 0.814 222 A HN 1.257 nan 8.150 nan 0.000 0.446 223 A N -0.715 122.109 122.820 0.007 0.000 1.877 223 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 223 A C 2.129 179.716 177.584 0.006 0.000 1.186 223 A CA 1.733 53.772 52.037 0.002 0.000 0.620 223 A CB -0.633 18.361 19.000 -0.010 0.000 0.822 223 A HN 0.655 nan 8.150 nan 0.000 0.443 224 Q N -0.484 119.320 119.800 0.007 0.000 2.096 224 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 224 Q C 2.039 178.068 176.000 0.048 0.000 0.982 224 Q CA 1.704 57.519 55.803 0.019 0.000 0.850 224 Q CB -0.242 28.510 28.738 0.023 0.000 0.901 224 Q HN 0.763 nan 8.270 nan 0.000 0.422 225 E N 0.396 120.629 120.200 0.055 0.000 2.077 225 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 225 E C 2.019 178.655 176.600 0.060 0.000 0.989 225 E CA 0.824 57.268 56.400 0.073 0.000 0.800 225 E CB -0.140 29.598 29.700 0.063 0.000 0.746 225 E HN 0.173 nan 8.360 nan 0.000 0.452 226 L N 1.404 122.654 121.223 0.044 0.000 2.017 226 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 226 L C 2.401 179.300 176.870 0.048 0.000 1.073 226 L CA 1.971 56.835 54.840 0.040 0.000 0.745 226 L CB -0.579 41.497 42.059 0.028 0.000 0.894 226 L HN 0.202 nan 8.230 nan 0.000 0.432 227 M N -1.555 118.073 119.600 0.048 0.000 2.229 227 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 227 M C 2.049 178.405 176.300 0.095 0.000 1.063 227 M CA 1.850 57.191 55.300 0.068 0.000 1.114 227 M CB -1.056 31.576 32.600 0.053 0.000 1.387 227 M HN 0.177 nan 8.290 nan 0.000 0.420 228 I N 0.236 120.855 120.570 0.081 0.000 2.179 228 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 228 I C 2.859 179.015 176.117 0.066 0.000 1.088 228 I CA 1.738 63.080 61.300 0.070 0.000 1.357 228 I CB -0.693 37.327 38.000 0.032 0.000 1.051 228 I HN 0.523 nan 8.210 nan 0.000 0.409 229 Q N 0.467 120.304 119.800 0.063 0.000 2.096 229 Q HA -0.303 4.037 4.340 -0.000 0.000 0.208 229 Q C 2.281 178.319 176.000 0.063 0.000 0.993 229 Q CA 1.949 57.788 55.803 0.059 0.000 0.862 229 Q CB -0.047 28.723 28.738 0.053 0.000 0.915 229 Q HN 0.562 nan 8.270 nan 0.000 0.416 230 Q N -0.298 119.541 119.800 0.065 0.000 2.167 230 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 230 Q C 2.228 178.278 176.000 0.083 0.000 0.970 230 Q CA 0.818 56.659 55.803 0.063 0.000 0.855 230 Q CB 0.025 28.794 28.738 0.053 0.000 0.911 230 Q HN 0.446 nan 8.270 nan 0.000 0.438 231 L N -0.140 121.150 121.223 0.112 0.000 2.056 231 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 231 L C 2.366 179.366 176.870 0.217 0.000 1.078 231 L CA 0.698 55.646 54.840 0.180 0.000 0.749 231 L CB -0.415 41.770 42.059 0.210 0.000 0.901 231 L HN 0.065 nan 8.230 nan 0.000 0.433 232 V N 0.104 120.093 119.914 0.125 0.000 2.295 232 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 232 V C 2.772 178.915 176.094 0.082 0.000 1.049 232 V CA 1.814 64.164 62.300 0.084 0.000 1.024 232 V CB -0.802 31.052 31.823 0.051 0.000 0.648 232 V HN 0.475 nan 8.190 nan 0.000 0.447 233 A N 0.037 122.904 122.820 0.078 0.000 1.908 233 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 233 A C 2.434 180.072 177.584 0.090 0.000 1.181 233 A CA 2.349 54.426 52.037 0.067 0.000 0.627 233 A CB -0.889 18.143 19.000 0.054 0.000 0.818 233 A HN 0.598 nan 8.150 nan 0.000 0.445 234 A N -0.946 121.951 122.820 0.128 0.000 1.908 234 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 234 A C 2.172 179.912 177.584 0.260 0.000 1.181 234 A CA 2.075 54.214 52.037 0.171 0.000 0.627 234 A CB -0.624 18.451 19.000 0.124 0.000 0.818 234 A HN 0.645 nan 8.150 nan 0.000 0.445 235 Q N -1.008 118.947 119.800 0.257 0.000 2.061 235 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 235 Q C 1.922 177.918 176.000 -0.006 0.000 0.984 235 Q CA 1.840 57.656 55.803 0.022 0.000 0.846 235 Q CB -0.320 28.347 28.738 -0.119 0.000 0.902 235 Q HN 0.518 nan 8.270 nan 0.000 0.421 236 L N 0.480 121.716 121.223 0.021 0.000 1.994 236 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 236 L C 2.210 179.105 176.870 0.041 0.000 1.071 236 L CA 1.972 56.821 54.840 0.014 0.000 0.745 236 L CB -0.434 41.640 42.059 0.025 0.000 0.892 236 L HN 0.305 nan 8.230 nan 0.000 0.431 237 Q N -2.068 117.771 119.800 0.066 0.000 2.170 237 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 237 Q C 2.364 178.414 176.000 0.084 0.000 0.976 237 Q CA 1.738 57.593 55.803 0.087 0.000 0.858 237 Q CB -0.336 28.448 28.738 0.077 0.000 0.907 237 Q HN 0.565 nan 8.270 nan 0.000 0.433 238 C N 0.972 120.308 119.300 0.060 0.000 2.446 238 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 238 C C 1.263 176.226 174.990 -0.045 0.000 1.366 238 C CA -0.329 58.705 59.018 0.026 0.000 1.763 238 C CB -1.218 26.558 27.740 0.061 0.000 1.929 238 C HN 0.465 nan 8.230 nan 0.000 0.509 239 N N 1.619 120.284 118.700 -0.059 0.000 2.400 239 N HA 0.016 4.756 4.740 -0.000 0.000 0.267 239 N C 0.250 175.689 175.510 -0.120 0.000 1.208 239 N CA 0.612 53.592 53.050 -0.118 0.000 0.951 239 N CB -0.012 38.404 38.487 -0.117 0.000 1.227 239 N HN 0.419 nan 8.380 nan 0.000 0.488 240 K N 2.673 122.900 120.400 -0.289 0.000 2.514 240 K HA 0.195 4.515 4.320 -0.000 0.000 0.207 240 K C 1.075 177.277 176.600 -0.663 0.000 1.035 240 K CA -0.254 55.591 56.287 -0.737 0.000 1.113 240 K CB 0.678 32.623 32.500 -0.926 0.000 0.846 240 K HN 0.417 nan 8.250 nan 0.000 0.491 241 R N 0.801 121.096 120.500 -0.341 0.000 2.073 241 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 241 R C 2.344 178.552 176.300 -0.153 0.000 1.134 241 R CA 2.104 58.061 56.100 -0.238 0.000 0.952 241 R CB -0.314 29.851 30.300 -0.225 0.000 0.850 241 R HN 0.183 nan 8.270 nan 0.000 0.433 242 S N 0.383 116.043 115.700 -0.066 0.000 2.469 242 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 242 S C 0.666 175.355 174.600 0.147 0.000 0.998 242 S CA 0.606 58.838 58.200 0.054 0.000 0.957 242 S CB -0.488 62.769 63.200 0.096 0.000 0.764 242 S HN 0.363 nan 8.310 nan 0.000 0.514 249 V N 3.289 123.234 119.914 0.052 0.000 2.472 249 V HA 0.302 4.422 4.120 -0.000 0.000 0.290 249 V C 0.075 176.280 176.094 0.185 0.000 1.037 249 V CA -0.438 61.906 62.300 0.072 0.000 0.908 249 V CB 1.595 33.423 31.823 0.009 0.000 0.985 249 V HN 0.214 nan 8.190 nan 0.000 0.454 250 T N 7.857 122.513 114.554 0.172 0.000 2.718 250 T HA 0.004 4.354 4.350 -0.000 0.000 0.265 250 T C -2.338 172.547 174.700 0.309 0.000 1.014 250 T CA -0.061 62.157 62.100 0.196 0.000 1.172 250 T CB -0.055 68.912 68.868 0.163 0.000 1.007 250 T HN 0.479 nan 8.240 nan 0.000 0.500 251 P HA -0.027 nan 4.420 nan 0.000 0.264 251 P C 0.020 177.389 177.300 0.114 0.000 1.193 251 P CA -0.459 62.755 63.100 0.189 0.000 0.763 251 P CB 0.381 32.147 31.700 0.110 0.000 0.810 252 W N 7.023 128.223 121.300 -0.167 0.000 2.397 252 W HA 0.046 4.706 4.660 -0.000 0.000 0.327 252 W C -1.937 174.522 176.519 -0.101 0.000 1.421 252 W CA -1.739 55.448 57.345 -0.264 0.000 1.288 252 W CB 0.228 29.495 29.460 -0.321 0.000 1.312 252 W HN 0.366 nan 8.180 nan 0.000 0.559 253 P HA 0.034 nan 4.420 nan 0.000 0.264 253 P C 0.523 177.709 177.300 -0.189 0.000 1.537 253 P CA 0.405 63.332 63.100 -0.288 0.000 1.189 253 P CB -0.589 30.909 31.700 -0.337 0.000 1.687 260 S N 0.365 116.031 115.700 -0.056 0.000 2.546 260 S HA 0.112 4.582 4.470 -0.000 0.000 0.290 260 S C 0.958 175.512 174.600 -0.076 0.000 1.290 260 S CA 0.158 58.322 58.200 -0.061 0.000 1.069 260 S CB 0.812 63.973 63.200 -0.066 0.000 0.846 260 S HN 0.268 nan 8.310 nan 0.000 0.495 261 R N 2.778 123.238 120.500 -0.066 0.000 2.062 261 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 261 R C 1.730 177.986 176.300 -0.074 0.000 1.128 261 R CA 1.834 57.891 56.100 -0.071 0.000 0.960 261 R CB -0.184 30.081 30.300 -0.059 0.000 0.855 261 R HN 0.673 nan 8.270 nan 0.000 0.432 262 D N 0.319 120.680 120.400 -0.065 0.000 2.144 262 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 262 D C 1.725 177.976 176.300 -0.083 0.000 0.984 262 D CA 1.433 55.396 54.000 -0.061 0.000 0.834 262 D CB -0.161 40.610 40.800 -0.049 0.000 0.955 262 D HN 0.272 nan 8.370 nan 0.000 0.465 263 A N 1.206 123.962 122.820 -0.106 0.000 1.902 263 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 263 A C 2.230 179.696 177.584 -0.197 0.000 1.181 263 A CA 1.430 53.370 52.037 -0.162 0.000 0.623 263 A CB -0.501 18.399 19.000 -0.166 0.000 0.818 263 A HN 0.074 nan 8.150 nan 0.000 0.443 264 R N -0.838 119.567 120.500 -0.157 0.000 2.094 264 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 264 R C 2.567 178.810 176.300 -0.096 0.000 1.137 264 R CA 2.058 58.067 56.100 -0.152 0.000 0.943 264 R CB -0.326 29.895 30.300 -0.132 0.000 0.850 264 R HN 0.748 nan 8.270 nan 0.000 0.433 265 Q N 0.007 119.771 119.800 -0.060 0.000 2.124 265 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 265 Q C 2.100 178.130 176.000 0.050 0.000 0.977 265 Q CA 1.803 57.617 55.803 0.017 0.000 0.850 265 Q CB 0.062 28.799 28.738 -0.001 0.000 0.901 265 Q HN 0.431 nan 8.270 nan 0.000 0.429 266 Q N -0.025 119.755 119.800 -0.034 0.000 2.079 266 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 266 Q C 1.991 177.957 176.000 -0.057 0.000 0.974 266 Q CA 1.199 56.975 55.803 -0.044 0.000 0.840 266 Q CB 0.118 28.794 28.738 -0.102 0.000 0.898 266 Q HN 0.300 nan 8.270 nan 0.000 0.430 267 R N -0.558 119.823 120.500 -0.198 0.000 2.096 267 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 267 R C 2.155 178.469 176.300 0.023 0.000 1.127 267 R CA 1.433 57.374 56.100 -0.265 0.000 0.968 267 R CB -0.380 29.552 30.300 -0.615 0.000 0.861 267 R HN 0.301 nan 8.270 nan 0.000 0.440 268 F N 1.443 121.329 119.950 -0.107 0.000 2.146 268 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 268 F C 2.203 178.052 175.800 0.082 0.000 1.096 268 F CA 1.207 59.181 58.000 -0.043 0.000 1.275 268 F CB -0.399 38.565 39.000 -0.061 0.000 1.008 268 F HN -0.033 nan 8.300 nan 0.000 0.480 269 A N -0.284 122.529 122.820 -0.011 0.000 1.883 269 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 269 A C 2.091 179.644 177.584 -0.052 0.000 1.186 269 A CA 2.061 54.044 52.037 -0.091 0.000 0.624 269 A CB -1.565 17.456 19.000 0.037 0.000 0.822 269 A HN 0.679 nan 8.150 nan 0.000 0.444 270 H N -1.599 117.483 119.070 0.021 0.000 2.289 270 H HA -0.201 4.355 4.556 -0.000 0.000 0.296 270 H C 1.673 177.044 175.328 0.071 0.000 1.091 270 H CA 2.443 58.566 56.048 0.124 0.000 1.274 270 H CB -0.411 29.566 29.762 0.357 0.000 1.364 270 H HN 0.389 nan 8.280 nan 0.000 0.490 271 F N 0.212 120.058 119.950 -0.173 0.000 2.126 271 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 271 F C 2.856 178.408 175.800 -0.414 0.000 1.096 271 F CA 1.815 59.598 58.000 -0.361 0.000 1.255 271 F CB -1.053 37.798 39.000 -0.249 0.000 0.997 271 F HN 0.210 nan 8.300 nan 0.000 0.479 272 T N -0.811 113.583 114.554 -0.267 0.000 2.788 272 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 272 T C 1.833 176.398 174.700 -0.224 0.000 1.044 272 T CA 1.553 63.480 62.100 -0.289 0.000 1.139 272 T CB -0.157 68.412 68.868 -0.498 0.000 0.867 272 T HN 0.302 nan 8.240 nan 0.000 0.454 273 E N 0.432 120.480 120.200 -0.253 0.000 2.152 273 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 273 E C 2.174 178.572 176.600 -0.338 0.000 0.983 273 E CA 0.654 56.908 56.400 -0.243 0.000 0.818 273 E CB -0.119 29.461 29.700 -0.201 0.000 0.758 273 E HN 0.430 nan 8.360 nan 0.000 0.467 274 L N 0.505 121.394 121.223 -0.556 0.000 2.056 274 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 274 L C 2.607 179.208 176.870 -0.449 0.000 1.078 274 L CA 0.961 55.300 54.840 -0.836 0.000 0.749 274 L CB -0.526 40.625 42.059 -1.515 0.000 0.901 274 L HN 0.148 nan 8.230 nan 0.000 0.433 275 A N 0.418 123.058 122.820 -0.301 0.000 1.933 275 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 275 A C 2.231 179.793 177.584 -0.037 0.000 1.175 275 A CA 1.523 53.523 52.037 -0.061 0.000 0.628 275 A CB -0.670 18.390 19.000 0.099 0.000 0.814 275 A HN 0.349 nan 8.150 nan 0.000 0.444 276 I N -0.389 120.125 120.570 -0.094 0.000 2.226 276 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 276 I C 2.266 178.343 176.117 -0.068 0.000 1.100 276 I CA 1.389 62.633 61.300 -0.094 0.000 1.374 276 I CB -0.323 37.614 38.000 -0.104 0.000 1.057 276 I HN 0.314 nan 8.210 nan 0.000 0.413 277 I N 0.050 120.589 120.570 -0.052 0.000 2.208 277 I HA -0.308 3.861 4.170 -0.000 0.000 0.245 277 I C 2.569 178.697 176.117 0.018 0.000 1.097 277 I CA 1.360 62.657 61.300 -0.005 0.000 1.363 277 I CB -0.335 37.709 38.000 0.073 0.000 1.051 277 I HN 0.150 nan 8.210 nan 0.000 0.413 278 S N 0.136 115.880 115.700 0.073 0.000 2.368 278 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 278 S C 2.137 176.728 174.600 -0.016 0.000 1.029 278 S CA 1.015 59.236 58.200 0.035 0.000 0.988 278 S CB -0.254 62.999 63.200 0.089 0.000 0.838 278 S HN 0.212 nan 8.310 nan 0.000 0.462 279 V N 2.223 122.121 119.914 -0.028 0.000 2.282 279 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 279 V C 2.490 178.544 176.094 -0.067 0.000 1.057 279 V CA 1.866 64.125 62.300 -0.069 0.000 1.032 279 V CB -0.810 30.930 31.823 -0.137 0.000 0.645 279 V HN 0.521 nan 8.190 nan 0.000 0.447 280 Q N -0.498 119.264 119.800 -0.064 0.000 2.084 280 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 280 Q C 2.277 178.246 176.000 -0.051 0.000 0.978 280 Q CA 1.815 57.583 55.803 -0.059 0.000 0.844 280 Q CB -0.228 28.474 28.738 -0.061 0.000 0.898 280 Q HN 0.705 nan 8.270 nan 0.000 0.426 281 E N 0.559 120.725 120.200 -0.058 0.000 2.110 281 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 281 E C 1.946 178.531 176.600 -0.025 0.000 0.988 281 E CA 0.893 57.260 56.400 -0.056 0.000 0.804 281 E CB -0.081 29.561 29.700 -0.097 0.000 0.745 281 E HN 0.361 nan 8.360 nan 0.000 0.458 282 I N 0.487 121.033 120.570 -0.040 0.000 2.252 282 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 282 I C 2.297 178.393 176.117 -0.035 0.000 1.102 282 I CA 0.643 61.928 61.300 -0.025 0.000 1.385 282 I CB -0.072 37.901 38.000 -0.045 0.000 1.064 282 I HN -0.019 nan 8.210 nan 0.000 0.414 283 V N 0.703 120.584 119.914 -0.056 0.000 2.295 283 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 283 V C 2.069 178.121 176.094 -0.069 0.000 1.049 283 V CA 1.984 64.241 62.300 -0.071 0.000 1.024 283 V CB -0.646 31.152 31.823 -0.042 0.000 0.648 283 V HN 0.404 nan 8.190 nan 0.000 0.447 284 D N -0.574 119.808 120.400 -0.030 0.000 2.117 284 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 284 D C 1.893 178.181 176.300 -0.020 0.000 0.987 284 D CA 1.351 55.341 54.000 -0.016 0.000 0.829 284 D CB -0.301 40.500 40.800 0.003 0.000 0.961 284 D HN 0.459 nan 8.370 nan 0.000 0.460 285 F N 1.823 121.691 119.950 -0.137 0.000 2.075 285 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 285 F C 2.246 177.909 175.800 -0.229 0.000 1.113 285 F CA 1.682 59.590 58.000 -0.154 0.000 1.218 285 F CB -0.398 38.510 39.000 -0.155 0.000 0.984 285 F HN -0.060 nan 8.300 nan 0.000 0.472 286 A N 0.181 122.754 122.820 -0.410 0.000 1.940 286 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 286 A C 2.046 179.179 177.584 -0.752 0.000 1.176 286 A CA 1.834 53.371 52.037 -0.833 0.000 0.631 286 A CB -0.644 17.678 19.000 -1.131 0.000 0.814 286 A HN 0.320 nan 8.150 nan 0.000 0.446 287 K N -0.091 120.088 120.400 -0.368 0.000 2.283 287 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 287 K C 1.662 178.215 176.600 -0.078 0.000 1.048 287 K CA 0.958 57.208 56.287 -0.062 0.000 0.948 287 K CB -0.114 32.388 32.500 0.003 0.000 0.742 287 K HN 0.492 nan 8.250 nan 0.000 0.458 288 Q N -0.090 119.573 119.800 -0.229 0.000 2.319 288 Q HA 0.117 4.457 4.340 -0.000 0.000 0.202 288 Q C -0.324 175.526 176.000 -0.250 0.000 0.896 288 Q CA 0.038 55.720 55.803 -0.201 0.000 0.942 288 Q CB 0.561 29.177 28.738 -0.204 0.000 1.083 288 Q HN -0.033 nan 8.270 nan 0.000 0.510 289 V N 3.920 123.632 119.914 -0.336 0.000 2.427 289 V HA 0.139 4.259 4.120 -0.000 0.000 0.268 289 V C -2.115 174.061 176.094 0.136 0.000 1.046 289 V CA -1.439 60.743 62.300 -0.197 0.000 0.970 289 V CB 0.619 32.226 31.823 -0.360 0.000 1.001 289 V HN 0.043 nan 8.190 nan 0.000 0.476 290 P HA 0.221 nan 4.420 nan 0.000 0.262 290 P C 1.012 178.498 177.300 0.311 0.000 1.182 290 P CA 1.385 64.625 63.100 0.233 0.000 0.761 290 P CB 0.617 32.434 31.700 0.195 0.000 0.795 291 G N 2.458 111.386 108.800 0.213 0.000 2.308 291 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.221 291 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.221 291 G C 0.888 175.946 174.900 0.264 0.000 1.032 291 G CA 0.170 45.356 45.100 0.143 0.000 0.623 291 G HN 0.480 nan 8.290 nan 0.000 0.506 292 F N 1.702 121.845 119.950 0.322 0.000 2.069 292 F HA 0.189 4.716 4.527 -0.000 0.000 0.298 292 F C 2.433 178.316 175.800 0.138 0.000 1.113 292 F CA 2.301 60.477 58.000 0.293 0.000 1.214 292 F CB -0.280 38.787 39.000 0.111 0.000 0.978 292 F HN 0.173 nan 8.300 nan 0.000 0.474 293 L N -0.044 121.270 121.223 0.150 0.000 2.622 293 L HA -0.123 4.217 4.340 -0.000 0.000 0.233 293 L C 1.807 178.662 176.870 -0.026 0.000 1.156 293 L CA 0.291 55.146 54.840 0.025 0.000 0.866 293 L CB -0.525 41.595 42.059 0.102 0.000 0.980 293 L HN 0.218 nan 8.230 nan 0.000 0.448 294 Q N -0.300 119.493 119.800 -0.013 0.000 2.212 294 Q HA 0.108 4.448 4.340 -0.000 0.000 0.199 294 Q C 0.691 176.656 176.000 -0.058 0.000 0.950 294 Q CA 0.529 56.317 55.803 -0.024 0.000 0.863 294 Q CB -0.010 28.722 28.738 -0.009 0.000 0.944 294 Q HN 0.391 nan 8.270 nan 0.000 0.465 295 L N 0.341 121.504 121.223 -0.099 0.000 2.482 295 L HA 0.122 4.462 4.340 -0.000 0.000 0.273 295 L C 0.998 177.791 176.870 -0.129 0.000 1.228 295 L CA -0.142 54.626 54.840 -0.120 0.000 0.827 295 L CB 0.039 41.988 42.059 -0.184 0.000 1.099 295 L HN 0.184 nan 8.230 nan 0.000 0.494 296 G N 0.545 109.291 108.800 -0.091 0.000 2.569 296 G HA2 0.115 4.075 3.960 -0.000 0.000 0.249 296 G HA3 0.115 4.075 3.960 -0.000 0.000 0.249 296 G C 0.715 175.559 174.900 -0.094 0.000 1.216 296 G CA -0.378 44.678 45.100 -0.073 0.000 0.845 296 G HN 0.806 nan 8.290 nan 0.000 0.568 297 R N -0.046 120.413 120.500 -0.069 0.000 2.096 297 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 297 R C 2.306 178.574 176.300 -0.053 0.000 1.127 297 R CA 1.913 57.974 56.100 -0.065 0.000 0.968 297 R CB -0.131 30.149 30.300 -0.034 0.000 0.861 297 R HN 0.681 nan 8.270 nan 0.000 0.440 298 E N 0.280 120.458 120.200 -0.037 0.000 2.085 298 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 298 E C 1.542 178.130 176.600 -0.021 0.000 0.994 298 E CA 1.677 58.064 56.400 -0.021 0.000 0.801 298 E CB -0.073 29.619 29.700 -0.013 0.000 0.743 298 E HN 0.358 nan 8.360 nan 0.000 0.453 299 D N -0.012 120.364 120.400 -0.040 0.000 2.149 299 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 299 D C 1.857 178.117 176.300 -0.067 0.000 0.972 299 D CA 0.708 54.687 54.000 -0.035 0.000 0.835 299 D CB -0.173 40.606 40.800 -0.036 0.000 0.966 299 D HN 0.207 nan 8.370 nan 0.000 0.476 300 Q N 0.189 119.881 119.800 -0.180 0.000 2.045 300 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 300 Q C 2.399 178.429 176.000 0.050 0.000 0.991 300 Q CA 1.126 56.766 55.803 -0.272 0.000 0.851 300 Q CB -0.179 28.336 28.738 -0.372 0.000 0.911 300 Q HN 0.349 nan 8.270 nan 0.000 0.418 301 I N 0.465 121.051 120.570 0.026 0.000 2.163 301 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 301 I C 2.442 178.592 176.117 0.054 0.000 1.085 301 I CA 1.067 62.396 61.300 0.049 0.000 1.347 301 I CB -0.427 37.584 38.000 0.019 0.000 1.044 301 I HN 0.198 nan 8.210 nan 0.000 0.408 302 A N 0.767 123.612 122.820 0.042 0.000 1.902 302 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 302 A C 2.307 179.932 177.584 0.070 0.000 1.181 302 A CA 1.347 53.413 52.037 0.049 0.000 0.623 302 A CB -0.780 18.244 19.000 0.039 0.000 0.818 302 A HN 0.369 nan 8.150 nan 0.000 0.443 303 L N -0.811 120.467 121.223 0.091 0.000 2.027 303 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 303 L C 2.588 179.519 176.870 0.102 0.000 1.074 303 L CA 1.064 55.970 54.840 0.111 0.000 0.745 303 L CB -0.516 41.640 42.059 0.162 0.000 0.898 303 L HN 0.363 nan 8.230 nan 0.000 0.433 304 L N -0.350 120.954 121.223 0.134 0.000 2.093 304 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 304 L C 2.679 179.579 176.870 0.050 0.000 1.085 304 L CA 1.103 55.987 54.840 0.073 0.000 0.755 304 L CB -0.383 41.726 42.059 0.084 0.000 0.904 304 L HN 0.267 nan 8.230 nan 0.000 0.435 305 K N 0.109 120.541 120.400 0.052 0.000 2.044 305 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 305 K C 2.055 178.721 176.600 0.111 0.000 1.049 305 K CA 1.739 58.054 56.287 0.047 0.000 0.927 305 K CB -0.062 32.465 32.500 0.044 0.000 0.713 305 K HN 0.312 nan 8.250 nan 0.000 0.443 306 A N -0.223 122.658 122.820 0.102 0.000 1.898 306 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 306 A C 2.099 179.748 177.584 0.108 0.000 1.183 306 A CA 1.438 53.543 52.037 0.113 0.000 0.622 306 A CB -0.291 18.759 19.000 0.083 0.000 0.824 306 A HN 0.241 nan 8.150 nan 0.000 0.444 307 S N -0.363 115.383 115.700 0.076 0.000 2.402 307 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 307 S C 1.998 176.639 174.600 0.069 0.000 1.021 307 S CA 1.496 59.726 58.200 0.050 0.000 0.974 307 S CB -0.430 62.773 63.200 0.004 0.000 0.800 307 S HN 0.683 nan 8.310 nan 0.000 0.484 308 T N 2.414 117.032 114.554 0.107 0.000 2.597 308 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 308 T C 1.728 176.543 174.700 0.192 0.000 1.053 308 T CA 1.647 63.828 62.100 0.135 0.000 1.165 308 T CB -0.450 68.500 68.868 0.136 0.000 0.863 308 T HN 0.300 nan 8.240 nan 0.000 0.427 309 I N 1.233 121.969 120.570 0.278 0.000 2.286 309 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 309 I C 2.228 178.341 176.117 -0.005 0.000 1.115 309 I CA 1.478 62.834 61.300 0.095 0.000 1.392 309 I CB -0.392 37.546 38.000 -0.104 0.000 1.065 309 I HN 0.325 nan 8.210 nan 0.000 0.418 310 E N 0.189 120.396 120.200 0.011 0.000 2.072 310 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 310 E C 2.312 178.905 176.600 -0.012 0.000 0.985 310 E CA 1.620 58.002 56.400 -0.031 0.000 0.801 310 E CB -0.234 29.458 29.700 -0.013 0.000 0.750 310 E HN 0.522 nan 8.360 nan 0.000 0.452 311 I N 0.705 121.277 120.570 0.004 0.000 2.394 311 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 311 I C 2.426 178.533 176.117 -0.017 0.000 1.136 311 I CA 0.940 62.232 61.300 -0.013 0.000 1.425 311 I CB -0.129 37.845 38.000 -0.043 0.000 1.079 311 I HN 0.122 nan 8.210 nan 0.000 0.425 312 M N -0.067 119.534 119.600 0.002 0.000 2.175 312 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 312 M C 2.260 178.559 176.300 -0.003 0.000 1.063 312 M CA 1.688 56.989 55.300 0.002 0.000 1.119 312 M CB -0.214 32.407 32.600 0.036 0.000 1.377 312 M HN 0.215 nan 8.290 nan 0.000 0.415 313 L N -0.432 120.780 121.223 -0.018 0.000 2.093 313 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 313 L C 2.307 179.279 176.870 0.170 0.000 1.085 313 L CA 0.576 55.412 54.840 -0.007 0.000 0.755 313 L CB -0.474 41.473 42.059 -0.187 0.000 0.904 313 L HN 0.265 nan 8.230 nan 0.000 0.435 314 L N -0.462 120.864 121.223 0.172 0.000 2.056 314 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 314 L C 2.644 179.558 176.870 0.074 0.000 1.078 314 L CA 1.693 56.692 54.840 0.266 0.000 0.749 314 L CB -0.966 41.227 42.059 0.224 0.000 0.901 314 L HN 0.245 nan 8.230 nan 0.000 0.433 315 E N -1.112 119.059 120.200 -0.049 0.000 2.107 315 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 315 E C 2.081 178.608 176.600 -0.121 0.000 0.982 315 E CA 1.275 57.571 56.400 -0.174 0.000 0.809 315 E CB -0.184 29.406 29.700 -0.184 0.000 0.756 315 E HN 0.422 nan 8.360 nan 0.000 0.459 316 T N 1.264 115.800 114.554 -0.031 0.000 2.708 316 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 316 T C 1.926 176.626 174.700 0.000 0.000 1.037 316 T CA 1.602 63.701 62.100 -0.002 0.000 1.146 316 T CB -0.186 68.686 68.868 0.008 0.000 0.865 316 T HN 0.270 nan 8.240 nan 0.000 0.435 317 A N 1.446 124.290 122.820 0.039 0.000 1.933 317 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 317 A C 2.259 179.868 177.584 0.041 0.000 1.175 317 A CA 1.794 53.847 52.037 0.027 0.000 0.628 317 A CB -0.577 18.437 19.000 0.024 0.000 0.814 317 A HN 0.430 nan 8.150 nan 0.000 0.444 318 R N -0.661 119.802 120.500 -0.062 0.000 2.148 318 R HA -0.029 4.311 4.340 -0.000 0.000 0.227 318 R C 1.551 177.786 176.300 -0.109 0.000 1.103 318 R CA 1.273 57.249 56.100 -0.207 0.000 0.983 318 R CB -0.089 29.764 30.300 -0.744 0.000 0.874 318 R HN 0.452 nan 8.270 nan 0.000 0.451 319 R N -0.941 119.519 120.500 -0.067 0.000 2.393 319 R HA 0.033 4.373 4.340 -0.000 0.000 0.244 319 R C -0.575 175.750 176.300 0.041 0.000 0.920 319 R CA -0.338 55.742 56.100 -0.034 0.000 1.076 319 R CB 0.320 30.587 30.300 -0.055 0.000 1.119 319 R HN 0.099 nan 8.270 nan 0.000 0.524 320 Y N 1.599 121.868 120.300 -0.051 0.000 2.544 320 Y HA 0.031 4.581 4.550 -0.000 0.000 0.330 320 Y C -0.272 175.638 175.900 0.018 0.000 1.136 320 Y CA -0.537 57.543 58.100 -0.033 0.000 1.417 320 Y CB 0.254 38.673 38.460 -0.068 0.000 1.229 320 Y HN -0.074 nan 8.280 nan 0.000 0.532 321 N N 4.108 122.468 118.700 -0.566 0.000 2.469 321 N HA 0.093 4.833 4.740 -0.000 0.000 0.253 321 N C 0.342 175.377 175.510 -0.792 0.000 0.970 321 N CA -0.423 52.347 53.050 -0.466 0.000 0.940 321 N CB 0.407 38.757 38.487 -0.229 0.000 1.128 321 N HN 0.812 nan 8.380 nan 0.000 0.503 322 H N 2.190 120.878 119.070 -0.638 0.000 2.495 322 H HA -0.035 4.521 4.556 -0.000 0.000 0.287 322 H C 1.575 176.807 175.328 -0.160 0.000 1.033 322 H CA 1.511 57.346 56.048 -0.355 0.000 1.307 322 H CB 0.400 30.172 29.762 0.017 0.000 1.401 322 H HN 0.764 nan 8.280 nan 0.000 0.555 323 E N -0.587 119.514 120.200 -0.165 0.000 2.110 323 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 323 E C 1.562 178.063 176.600 -0.166 0.000 0.988 323 E CA 1.799 58.111 56.400 -0.148 0.000 0.804 323 E CB 0.101 29.751 29.700 -0.084 0.000 0.745 323 E HN 0.603 nan 8.360 nan 0.000 0.458 324 T N -2.893 111.559 114.554 -0.169 0.000 3.022 324 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 324 T C 0.180 174.825 174.700 -0.093 0.000 1.060 324 T CA 0.297 62.327 62.100 -0.117 0.000 1.013 324 T CB 0.029 68.845 68.868 -0.087 0.000 0.982 324 T HN 0.264 nan 8.240 nan 0.000 0.508 325 E N 0.036 120.143 120.200 -0.154 0.000 2.389 325 E HA -0.158 4.192 4.350 -0.000 0.000 0.243 325 E C -0.785 175.978 176.600 0.272 0.000 1.154 325 E CA 0.045 56.488 56.400 0.072 0.000 0.723 325 E CB -2.335 27.437 29.700 0.120 0.000 1.261 325 E HN 0.604 nan 8.360 nan 0.000 0.390 326 C N 0.013 119.367 119.300 0.090 0.000 2.707 326 C HA 0.591 5.050 4.460 -0.000 0.000 0.313 326 C C 0.640 175.742 174.990 0.187 0.000 1.209 326 C CA -0.812 58.354 59.018 0.247 0.000 1.635 326 C CB 1.029 28.836 27.740 0.112 0.000 2.206 326 C HN 0.315 nan 8.230 nan 0.000 0.485 327 I N 2.075 122.828 120.570 0.304 0.000 2.416 327 I HA 0.201 4.371 4.170 -0.000 0.000 0.288 327 I C 0.321 176.602 176.117 0.272 0.000 1.051 327 I CA 0.800 62.244 61.300 0.240 0.000 1.375 327 I CB 0.908 39.055 38.000 0.244 0.000 1.407 327 I HN 0.634 nan 8.210 nan 0.000 0.516 328 T N 7.100 121.756 114.554 0.170 0.000 2.910 328 T HA 0.162 4.512 4.350 -0.000 0.000 0.323 328 T C 0.612 175.429 174.700 0.195 0.000 1.091 328 T CA -0.261 61.939 62.100 0.167 0.000 0.960 328 T CB 0.315 69.218 68.868 0.059 0.000 1.024 328 T HN 0.398 nan 8.240 nan 0.000 0.509 329 F N 3.798 123.848 119.950 0.167 0.000 2.098 329 F HA 0.324 4.851 4.527 -0.000 0.000 0.294 329 F C 1.016 176.832 175.800 0.026 0.000 1.107 329 F CA 1.109 59.146 58.000 0.062 0.000 1.234 329 F CB 0.014 39.045 39.000 0.053 0.000 1.002 329 F HN 0.433 nan 8.300 nan 0.000 0.472 330 L N -0.939 120.461 121.223 0.294 0.000 2.277 330 L HA 0.434 4.774 4.340 -0.000 0.000 0.254 330 L C 1.149 178.155 176.870 0.226 0.000 1.044 330 L CA -0.793 54.147 54.840 0.166 0.000 0.842 330 L CB 0.307 42.456 42.059 0.151 0.000 1.422 330 L HN -0.013 nan 8.230 nan 0.000 0.422 331 K N -0.490 120.009 120.400 0.165 0.000 2.032 331 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 331 K C 0.583 177.244 176.600 0.101 0.000 1.048 331 K CA 2.055 58.405 56.287 0.106 0.000 0.927 331 K CB 0.144 32.689 32.500 0.075 0.000 0.712 331 K HN 0.804 nan 8.250 nan 0.000 0.441 332 D N -0.760 119.739 120.400 0.164 0.000 2.368 332 D HA 0.087 4.727 4.640 -0.000 0.000 0.218 332 D C -0.847 175.290 176.300 -0.273 0.000 1.112 332 D CA 0.196 54.163 54.000 -0.054 0.000 0.834 332 D CB 0.218 40.944 40.800 -0.124 0.000 0.953 332 D HN -0.028 nan 8.370 nan 0.000 0.505 333 F N 0.887 120.816 119.950 -0.036 0.000 2.443 333 F HA 0.233 4.760 4.527 -0.000 0.000 0.369 333 F C 0.432 176.090 175.800 -0.237 0.000 1.090 333 F CA -0.814 57.126 58.000 -0.101 0.000 1.129 333 F CB 1.165 40.292 39.000 0.211 0.000 1.367 333 F HN -0.336 nan 8.300 nan 0.000 0.465 334 T N -1.219 113.030 114.554 -0.508 0.000 2.887 334 T HA 0.731 5.081 4.350 -0.000 0.000 0.288 334 T C -1.254 172.976 174.700 -0.783 0.000 1.021 334 T CA -0.871 60.995 62.100 -0.391 0.000 1.000 334 T CB 1.813 70.581 68.868 -0.168 0.000 1.034 334 T HN 0.215 nan 8.240 nan 0.000 0.467 335 Y N 0.928 121.314 120.300 0.144 0.000 2.331 335 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 335 Y C 0.716 176.903 175.900 0.477 0.000 1.020 335 Y CA -0.990 57.278 58.100 0.280 0.000 1.136 335 Y CB 1.977 40.684 38.460 0.411 0.000 1.157 335 Y HN 1.020 nan 8.280 nan 0.000 0.444 336 S N 1.752 117.725 115.700 0.454 0.000 2.686 336 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 336 S C 1.001 175.756 174.600 0.257 0.000 1.194 336 S CA -0.788 57.614 58.200 0.336 0.000 0.990 336 S CB 1.386 64.675 63.200 0.148 0.000 1.029 336 S HN 0.720 nan 8.310 nan 0.000 0.560 337 K N 0.222 120.446 120.400 -0.295 0.000 2.057 337 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 337 K C 1.356 177.974 176.600 0.030 0.000 1.049 337 K CA 1.715 57.706 56.287 -0.494 0.000 0.931 337 K CB -0.447 31.619 32.500 -0.725 0.000 0.714 337 K HN 0.574 nan 8.250 nan 0.000 0.440 338 D N 1.182 121.635 120.400 0.088 0.000 2.144 338 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 338 D C 1.534 178.047 176.300 0.355 0.000 0.984 338 D CA 1.076 55.198 54.000 0.204 0.000 0.834 338 D CB -0.260 40.629 40.800 0.148 0.000 0.955 338 D HN 0.144 nan 8.370 nan 0.000 0.465 339 D N -0.141 120.514 120.400 0.425 0.000 2.104 339 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 339 D C 2.027 178.686 176.300 0.597 0.000 0.994 339 D CA 0.619 54.970 54.000 0.586 0.000 0.830 339 D CB -0.428 40.690 40.800 0.530 0.000 0.959 339 D HN 0.192 nan 8.370 nan 0.000 0.452 340 F N 0.681 120.863 119.950 0.387 0.000 2.095 340 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 340 F C 2.500 178.390 175.800 0.150 0.000 1.104 340 F CA 1.264 59.434 58.000 0.284 0.000 1.232 340 F CB -1.031 38.217 39.000 0.413 0.000 0.987 340 F HN 0.127 nan 8.300 nan 0.000 0.475 341 H N 0.180 119.433 119.070 0.306 0.000 2.387 341 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 341 H C 2.215 177.606 175.328 0.104 0.000 1.099 341 H CA 1.893 58.043 56.048 0.169 0.000 1.315 341 H CB -0.118 29.717 29.762 0.121 0.000 1.380 341 H HN 0.095 nan 8.280 nan 0.000 0.513 342 R N -0.401 120.085 120.500 -0.024 0.000 2.235 342 R HA 0.154 4.494 4.340 -0.000 0.000 0.213 342 R C 1.843 178.039 176.300 -0.174 0.000 1.059 342 R CA 0.666 56.690 56.100 -0.128 0.000 0.997 342 R CB 0.188 30.526 30.300 0.063 0.000 0.884 342 R HN 0.355 nan 8.270 nan 0.000 0.462 343 A N 0.086 122.812 122.820 -0.158 0.000 2.302 343 A HA 0.271 4.591 4.320 -0.000 0.000 0.219 343 A C 1.290 178.795 177.584 -0.132 0.000 1.243 343 A CA 0.576 52.473 52.037 -0.234 0.000 0.856 343 A CB -0.242 18.402 19.000 -0.593 0.000 0.893 343 A HN 0.393 nan 8.150 nan 0.000 0.491 344 G N -1.151 107.555 108.800 -0.157 0.000 2.159 344 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 344 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 344 G C 0.142 175.029 174.900 -0.021 0.000 0.977 344 G CA 0.283 45.304 45.100 -0.131 0.000 0.652 344 G HN 0.414 nan 8.290 nan 0.000 0.531 345 L N 0.257 121.527 121.223 0.078 0.000 2.436 345 L HA 0.330 4.670 4.340 -0.000 0.000 0.265 345 L C 1.092 178.121 176.870 0.265 0.000 1.168 345 L CA -0.224 54.754 54.840 0.231 0.000 0.815 345 L CB 0.591 42.895 42.059 0.409 0.000 1.109 345 L HN 0.260 nan 8.230 nan 0.000 0.462 346 Q N 0.448 120.412 119.800 0.274 0.000 2.293 346 Q HA 0.075 4.415 4.340 -0.000 0.000 0.251 346 Q C 0.933 177.085 176.000 0.252 0.000 0.930 346 Q CA -0.346 55.599 55.803 0.236 0.000 0.893 346 Q CB 2.134 30.989 28.738 0.194 0.000 1.215 346 Q HN 0.480 nan 8.270 nan 0.000 0.425 347 V N 3.014 123.033 119.914 0.175 0.000 2.469 347 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 347 V C 1.222 177.389 176.094 0.123 0.000 1.064 347 V CA 2.118 64.486 62.300 0.114 0.000 1.066 347 V CB -0.136 31.715 31.823 0.047 0.000 0.667 347 V HN 0.750 nan 8.190 nan 0.000 0.461 348 E N -0.933 119.354 120.200 0.144 0.000 2.333 348 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 348 E C 1.631 178.372 176.600 0.236 0.000 1.007 348 E CA 1.171 57.660 56.400 0.148 0.000 0.845 348 E CB -0.191 29.583 29.700 0.123 0.000 0.766 348 E HN 0.724 nan 8.360 nan 0.000 0.507 349 F N -0.272 119.741 119.950 0.105 0.000 2.383 349 F HA 0.224 4.751 4.527 -0.000 0.000 0.287 349 F C 1.595 177.495 175.800 0.166 0.000 1.069 349 F CA 0.249 58.329 58.000 0.134 0.000 1.402 349 F CB -0.069 39.034 39.000 0.172 0.000 1.116 349 F HN -0.093 nan 8.300 nan 0.000 0.549 350 I N 0.471 121.110 120.570 0.114 0.000 2.202 350 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 350 I C 2.062 178.174 176.117 -0.008 0.000 1.091 350 I CA 1.188 62.489 61.300 0.002 0.000 1.368 350 I CB -0.600 37.442 38.000 0.070 0.000 1.058 350 I HN 0.109 nan 8.210 nan 0.000 0.410 351 N N 0.735 119.438 118.700 0.005 0.000 2.058 351 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 351 N C -0.689 174.845 175.510 0.039 0.000 1.037 351 N CA 1.561 54.613 53.050 0.003 0.000 0.848 351 N CB -1.692 36.796 38.487 0.002 0.000 1.021 351 N HN 0.197 nan 8.380 nan 0.000 0.422 352 P HA -0.056 nan 4.420 nan 0.000 0.218 352 P C 1.481 178.789 177.300 0.014 0.000 1.148 352 P CA 0.877 63.999 63.100 0.037 0.000 0.822 352 P CB 0.051 31.783 31.700 0.054 0.000 0.784 353 I N -2.508 118.013 120.570 -0.083 0.000 2.226 353 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 353 I C 1.922 177.969 176.117 -0.117 0.000 1.100 353 I CA 1.500 62.709 61.300 -0.152 0.000 1.374 353 I CB -0.552 37.239 38.000 -0.350 0.000 1.057 353 I HN -0.126 nan 8.210 nan 0.000 0.413 354 F N 1.279 121.097 119.950 -0.221 0.000 2.259 354 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 354 F C 2.463 178.118 175.800 -0.242 0.000 1.088 354 F CA 1.050 58.894 58.000 -0.260 0.000 1.358 354 F CB -0.516 38.351 39.000 -0.221 0.000 1.040 354 F HN 0.143 nan 8.300 nan 0.000 0.505 355 E N -0.387 119.835 120.200 0.037 0.000 2.051 355 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 355 E C 2.065 178.643 176.600 -0.036 0.000 0.991 355 E CA 1.490 57.887 56.400 -0.005 0.000 0.799 355 E CB -0.973 28.745 29.700 0.030 0.000 0.748 355 E HN 0.397 nan 8.360 nan 0.000 0.449 356 F N 2.666 122.539 119.950 -0.129 0.000 2.126 356 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 356 F C 2.319 178.009 175.800 -0.184 0.000 1.096 356 F CA 1.678 59.601 58.000 -0.128 0.000 1.255 356 F CB -0.232 38.704 39.000 -0.107 0.000 0.997 356 F HN -0.135 nan 8.300 nan 0.000 0.479 357 S N 0.560 116.099 115.700 -0.269 0.000 2.359 357 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 357 S C 2.002 176.270 174.600 -0.552 0.000 1.035 357 S CA 1.494 59.411 58.200 -0.471 0.000 1.018 357 S CB -0.381 62.410 63.200 -0.683 0.000 0.876 357 S HN 0.408 nan 8.310 nan 0.000 0.448 358 R N 1.104 121.264 120.500 -0.566 0.000 2.092 358 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 358 R C 2.574 178.714 176.300 -0.266 0.000 1.119 358 R CA 1.195 57.064 56.100 -0.386 0.000 0.970 358 R CB -0.485 29.659 30.300 -0.261 0.000 0.864 358 R HN 0.413 nan 8.270 nan 0.000 0.440 359 A N 1.018 123.674 122.820 -0.273 0.000 1.930 359 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 359 A C 2.130 179.541 177.584 -0.288 0.000 1.175 359 A CA 1.091 52.983 52.037 -0.241 0.000 0.627 359 A CB -0.232 18.637 19.000 -0.218 0.000 0.815 359 A HN 0.094 nan 8.150 nan 0.000 0.443 360 M N -0.674 118.674 119.600 -0.421 0.000 2.159 360 M HA -0.101 4.378 4.480 -0.000 0.000 0.263 360 M C 2.219 178.414 176.300 -0.175 0.000 1.063 360 M CA 1.632 56.716 55.300 -0.360 0.000 1.110 360 M CB -1.137 31.206 32.600 -0.428 0.000 1.374 360 M HN 0.613 nan 8.290 nan 0.000 0.411 361 R N 0.322 120.748 120.500 -0.123 0.000 2.081 361 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 361 R C 2.272 178.536 176.300 -0.060 0.000 1.131 361 R CA 1.643 57.722 56.100 -0.034 0.000 0.960 361 R CB -0.226 30.091 30.300 0.028 0.000 0.856 361 R HN 0.234 nan 8.270 nan 0.000 0.436 362 R N 0.378 120.818 120.500 -0.099 0.000 2.103 362 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 362 R C 2.379 178.636 176.300 -0.072 0.000 1.142 362 R CA 1.786 57.835 56.100 -0.085 0.000 0.960 362 R CB -0.293 29.947 30.300 -0.099 0.000 0.858 362 R HN 0.295 nan 8.270 nan 0.000 0.439 363 L N -0.873 120.293 121.223 -0.094 0.000 2.141 363 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 363 L C 1.091 177.923 176.870 -0.063 0.000 1.094 363 L CA 0.912 55.701 54.840 -0.086 0.000 0.763 363 L CB -0.323 41.660 42.059 -0.127 0.000 0.908 363 L HN 0.642 nan 8.230 nan 0.000 0.437 364 G N 1.102 109.870 108.800 -0.054 0.000 2.298 364 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 364 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 364 G C 0.102 174.990 174.900 -0.020 0.000 1.075 364 G CA -0.212 44.880 45.100 -0.015 0.000 0.960 364 G HN 0.212 nan 8.290 nan 0.000 0.502 365 L N 0.495 121.662 121.223 -0.094 0.000 2.485 365 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 365 L C 1.058 177.940 176.870 0.019 0.000 1.207 365 L CA 0.004 54.750 54.840 -0.157 0.000 0.855 365 L CB 0.262 41.961 42.059 -0.600 0.000 1.114 365 L HN 0.587 nan 8.230 nan 0.000 0.485 366 D N 0.261 120.695 120.400 0.056 0.000 2.478 366 D HA 0.089 4.729 4.640 -0.000 0.000 0.263 366 D C 0.399 176.783 176.300 0.139 0.000 1.153 366 D CA -0.617 53.455 54.000 0.120 0.000 1.038 366 D CB 0.618 41.499 40.800 0.135 0.000 1.120 366 D HN 0.338 nan 8.370 nan 0.000 0.564 367 D N -0.345 120.125 120.400 0.117 0.000 2.133 367 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 367 D C 1.930 178.252 176.300 0.037 0.000 0.997 367 D CA 2.319 56.373 54.000 0.091 0.000 0.840 367 D CB -0.616 40.212 40.800 0.047 0.000 0.947 367 D HN 0.544 nan 8.370 nan 0.000 0.452 368 A N 0.698 123.481 122.820 -0.061 0.000 1.930 368 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 368 A C 2.084 179.517 177.584 -0.252 0.000 1.175 368 A CA 1.432 53.332 52.037 -0.229 0.000 0.627 368 A CB -0.447 18.211 19.000 -0.570 0.000 0.815 368 A HN 0.205 nan 8.150 nan 0.000 0.443 369 E N -1.518 118.554 120.200 -0.213 0.000 2.072 369 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 369 E C 1.778 178.320 176.600 -0.097 0.000 0.985 369 E CA 1.234 57.544 56.400 -0.150 0.000 0.801 369 E CB -0.280 29.362 29.700 -0.097 0.000 0.750 369 E HN 0.797 nan 8.360 nan 0.000 0.452 370 Y N 0.627 120.893 120.300 -0.058 0.000 2.181 370 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 370 Y C 2.433 178.288 175.900 -0.075 0.000 1.146 370 Y CA 1.044 59.107 58.100 -0.062 0.000 1.164 370 Y CB -0.114 38.297 38.460 -0.081 0.000 0.982 370 Y HN 0.070 nan 8.280 nan 0.000 0.515 371 A N -0.137 122.737 122.820 0.090 0.000 1.902 371 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 371 A C 2.172 179.812 177.584 0.093 0.000 1.181 371 A CA 1.498 53.570 52.037 0.057 0.000 0.623 371 A CB -1.016 18.032 19.000 0.081 0.000 0.818 371 A HN 0.473 nan 8.150 nan 0.000 0.443 372 L N -0.767 120.497 121.223 0.068 0.000 2.056 372 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 372 L C 2.589 179.518 176.870 0.098 0.000 1.078 372 L CA 0.902 55.805 54.840 0.106 0.000 0.749 372 L CB -0.411 41.699 42.059 0.085 0.000 0.901 372 L HN 0.391 nan 8.230 nan 0.000 0.433 373 L N -0.243 121.019 121.223 0.065 0.000 2.083 373 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 373 L C 2.497 179.398 176.870 0.050 0.000 1.083 373 L CA 1.569 56.444 54.840 0.058 0.000 0.752 373 L CB -0.184 41.885 42.059 0.018 0.000 0.899 373 L HN 0.273 nan 8.230 nan 0.000 0.433 374 I N -0.429 120.166 120.570 0.041 0.000 2.179 374 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 374 I C 2.735 178.844 176.117 -0.013 0.000 1.088 374 I CA 1.230 62.537 61.300 0.011 0.000 1.357 374 I CB -0.396 37.573 38.000 -0.052 0.000 1.051 374 I HN 0.223 nan 8.210 nan 0.000 0.409 375 A N 0.821 123.623 122.820 -0.031 0.000 1.933 375 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 375 A C 2.297 179.794 177.584 -0.146 0.000 1.175 375 A CA 1.418 53.305 52.037 -0.250 0.000 0.628 375 A CB -0.773 17.877 19.000 -0.582 0.000 0.814 375 A HN 0.375 nan 8.150 nan 0.000 0.444 376 I N -0.043 120.544 120.570 0.028 0.000 2.179 376 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 376 I C 2.576 178.751 176.117 0.097 0.000 1.088 376 I CA 1.475 62.864 61.300 0.150 0.000 1.357 376 I CB -0.416 37.682 38.000 0.164 0.000 1.051 376 I HN 0.481 nan 8.210 nan 0.000 0.409 377 N N 1.648 120.369 118.700 0.035 0.000 2.069 377 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 377 N C 2.002 177.498 175.510 -0.024 0.000 1.031 377 N CA 1.748 54.808 53.050 0.017 0.000 0.852 377 N CB -0.121 38.372 38.487 0.009 0.000 1.018 377 N HN 0.287 nan 8.380 nan 0.000 0.423 378 I N 0.066 120.557 120.570 -0.132 0.000 2.151 378 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 378 I C 0.640 176.623 176.117 -0.223 0.000 1.080 378 I CA 1.123 62.263 61.300 -0.267 0.000 1.339 378 I CB -0.320 37.350 38.000 -0.549 0.000 1.039 378 I HN 0.022 nan 8.210 nan 0.000 0.409 379 F N 1.276 121.271 119.950 0.074 0.000 2.733 379 F HA 0.156 4.683 4.527 -0.000 0.000 0.344 379 F C 0.585 176.436 175.800 0.085 0.000 1.179 379 F CA -0.483 57.576 58.000 0.098 0.000 1.316 379 F CB -0.308 38.763 39.000 0.119 0.000 1.577 379 F HN -0.144 nan 8.300 nan 0.000 0.591 380 S N 0.823 116.639 115.700 0.193 0.000 2.410 380 S HA 0.377 4.847 4.470 -0.000 0.000 0.304 380 S C 1.087 175.763 174.600 0.127 0.000 1.095 380 S CA -0.556 57.727 58.200 0.139 0.000 1.089 380 S CB 1.564 64.819 63.200 0.091 0.000 0.968 380 S HN 0.543 nan 8.310 nan 0.000 0.480 381 A N 2.474 125.365 122.820 0.119 0.000 2.172 381 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 381 A C 1.621 179.248 177.584 0.071 0.000 1.154 381 A CA 1.062 53.157 52.037 0.097 0.000 0.701 381 A CB -0.261 18.788 19.000 0.082 0.000 0.789 381 A HN 0.799 nan 8.150 nan 0.000 0.465 382 D N -0.749 119.690 120.400 0.065 0.000 2.328 382 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 382 D C 0.303 176.632 176.300 0.048 0.000 1.072 382 D CA -0.293 53.737 54.000 0.050 0.000 0.850 382 D CB -0.235 40.591 40.800 0.043 0.000 0.922 382 D HN 0.049 nan 8.370 nan 0.000 0.516 383 R N 1.537 122.071 120.500 0.057 0.000 2.756 383 R HA 0.206 4.546 4.340 -0.000 0.000 0.264 383 R C -2.157 174.171 176.300 0.046 0.000 1.026 383 R CA -1.530 54.602 56.100 0.054 0.000 1.121 383 R CB -1.060 29.278 30.300 0.063 0.000 0.999 383 R HN 0.126 nan 8.270 nan 0.000 0.449 384 P HA 0.036 nan 4.420 nan 0.000 0.265 384 P C -0.241 177.080 177.300 0.036 0.000 1.193 384 P CA 0.201 63.324 63.100 0.037 0.000 0.765 384 P CB 0.351 32.074 31.700 0.038 0.000 0.823 385 N N -1.100 117.618 118.700 0.029 0.000 2.878 385 N HA -0.125 4.615 4.740 -0.000 0.000 0.247 385 N C -0.524 175.001 175.510 0.025 0.000 1.021 385 N CA 0.430 53.495 53.050 0.025 0.000 0.873 385 N CB -1.931 36.570 38.487 0.024 0.000 1.128 385 N HN 0.203 nan 8.380 nan 0.000 0.571 386 V N 2.127 122.060 119.914 0.031 0.000 2.485 386 V HA -0.062 4.058 4.120 -0.000 0.000 0.287 386 V C 1.753 177.861 176.094 0.023 0.000 1.022 386 V CA 0.658 62.978 62.300 0.032 0.000 1.067 386 V CB 1.361 33.211 31.823 0.046 0.000 0.967 386 V HN 0.203 nan 8.190 nan 0.000 0.479 387 Q N 3.022 122.831 119.800 0.016 0.000 2.302 387 Q HA 0.077 4.417 4.340 -0.000 0.000 0.202 387 Q C 0.290 176.296 176.000 0.009 0.000 0.936 387 Q CA 0.754 56.563 55.803 0.010 0.000 0.886 387 Q CB 0.568 29.308 28.738 0.002 0.000 0.986 387 Q HN 0.784 nan 8.270 nan 0.000 0.487 388 E N 0.895 121.103 120.200 0.012 0.000 3.568 388 E HA 0.132 4.482 4.350 -0.000 0.000 0.213 388 E C -1.991 174.623 176.600 0.022 0.000 1.197 388 E CA -1.417 54.989 56.400 0.011 0.000 1.126 388 E CB 1.063 30.765 29.700 0.002 0.000 1.285 388 E HN 0.045 nan 8.360 nan 0.000 0.418 389 P HA -0.206 nan 4.420 nan 0.000 0.216 389 P C 1.497 178.817 177.300 0.033 0.000 1.150 389 P CA 1.261 64.383 63.100 0.038 0.000 0.843 389 P CB 0.243 31.963 31.700 0.033 0.000 0.787 390 G N 0.224 109.036 108.800 0.020 0.000 2.421 390 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 390 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 390 G C 1.861 176.763 174.900 0.004 0.000 1.171 390 G CA 0.365 45.473 45.100 0.013 0.000 0.775 390 G HN 0.190 nan 8.290 nan 0.000 0.543 391 R N -0.190 120.310 120.500 -0.001 0.000 2.096 391 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 391 R C 2.713 178.999 176.300 -0.024 0.000 1.127 391 R CA 1.185 57.274 56.100 -0.018 0.000 0.968 391 R CB -0.592 29.696 30.300 -0.019 0.000 0.861 391 R HN 0.341 nan 8.270 nan 0.000 0.440 392 V N 1.024 120.951 119.914 0.021 0.000 2.295 392 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 392 V C 2.298 178.422 176.094 0.049 0.000 1.049 392 V CA 1.701 64.045 62.300 0.073 0.000 1.024 392 V CB -0.463 31.449 31.823 0.148 0.000 0.648 392 V HN 0.367 nan 8.190 nan 0.000 0.447 393 E N -0.060 120.170 120.200 0.049 0.000 2.058 393 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 393 E C 2.325 178.933 176.600 0.013 0.000 0.997 393 E CA 1.480 57.910 56.400 0.049 0.000 0.801 393 E CB -0.224 29.501 29.700 0.041 0.000 0.746 393 E HN 0.578 nan 8.360 nan 0.000 0.450 394 A N 0.942 123.749 122.820 -0.021 0.000 1.908 394 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 394 A C 2.181 179.704 177.584 -0.102 0.000 1.181 394 A CA 1.070 53.078 52.037 -0.049 0.000 0.627 394 A CB -0.606 18.363 19.000 -0.051 0.000 0.818 394 A HN 0.216 nan 8.150 nan 0.000 0.445 395 L N -1.075 120.034 121.223 -0.190 0.000 2.093 395 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 395 L C 2.867 179.580 176.870 -0.261 0.000 1.085 395 L CA 1.639 56.237 54.840 -0.404 0.000 0.755 395 L CB -0.468 41.062 42.059 -0.882 0.000 0.904 395 L HN 0.575 nan 8.230 nan 0.000 0.435 396 Q N -0.061 119.712 119.800 -0.045 0.000 2.167 396 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 396 Q C 2.198 178.340 176.000 0.237 0.000 0.970 396 Q CA 1.441 57.411 55.803 0.277 0.000 0.855 396 Q CB 0.054 28.951 28.738 0.265 0.000 0.911 396 Q HN 0.494 nan 8.270 nan 0.000 0.438 397 Q N 0.149 119.998 119.800 0.081 0.000 2.030 397 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 397 Q C -0.879 175.122 176.000 0.001 0.000 0.986 397 Q CA 1.883 57.715 55.803 0.048 0.000 0.843 397 Q CB -0.527 28.214 28.738 0.005 0.000 0.904 397 Q HN 0.368 nan 8.270 nan 0.000 0.420 398 P HA -0.167 nan 4.420 nan 0.000 0.222 398 P C 0.388 177.534 177.300 -0.257 0.000 1.147 398 P CA 1.345 64.301 63.100 -0.239 0.000 0.790 398 P CB -0.221 31.252 31.700 -0.379 0.000 0.780 399 Y N -0.538 119.811 120.300 0.081 0.000 2.243 399 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 399 Y C 2.610 178.585 175.900 0.125 0.000 1.124 399 Y CA 0.509 58.678 58.100 0.115 0.000 1.159 399 Y CB -1.203 37.362 38.460 0.175 0.000 1.008 399 Y HN -0.277 nan 8.280 nan 0.000 0.527 400 V N 0.373 120.447 119.914 0.266 0.000 2.343 400 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 400 V C 1.920 178.108 176.094 0.158 0.000 1.051 400 V CA 2.025 64.481 62.300 0.261 0.000 1.036 400 V CB -0.562 31.409 31.823 0.247 0.000 0.654 400 V HN 0.427 nan 8.190 nan 0.000 0.451 401 E N 0.502 120.744 120.200 0.071 0.000 2.077 401 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 401 E C 2.337 178.922 176.600 -0.024 0.000 0.989 401 E CA 1.364 57.760 56.400 -0.006 0.000 0.800 401 E CB -0.349 29.336 29.700 -0.025 0.000 0.746 401 E HN 0.606 nan 8.360 nan 0.000 0.452 402 A N 1.204 124.031 122.820 0.012 0.000 1.898 402 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 402 A C 2.167 179.791 177.584 0.068 0.000 1.181 402 A CA 0.974 53.033 52.037 0.037 0.000 0.620 402 A CB -0.475 18.556 19.000 0.051 0.000 0.819 402 A HN 0.212 nan 8.150 nan 0.000 0.442 403 L N -0.750 120.528 121.223 0.092 0.000 2.056 403 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 403 L C 2.219 179.051 176.870 -0.062 0.000 1.078 403 L CA 1.844 56.757 54.840 0.122 0.000 0.749 403 L CB -0.635 41.583 42.059 0.265 0.000 0.901 403 L HN 0.356 nan 8.230 nan 0.000 0.433 404 L N -0.905 120.086 121.223 -0.387 0.000 1.989 404 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 404 L C 2.486 179.149 176.870 -0.346 0.000 1.071 404 L CA 2.316 56.653 54.840 -0.838 0.000 0.749 404 L CB -0.975 40.637 42.059 -0.745 0.000 0.890 404 L HN 0.328 nan 8.230 nan 0.000 0.431 405 S N -1.670 113.933 115.700 -0.161 0.000 2.368 405 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 405 S C 1.860 176.448 174.600 -0.020 0.000 1.029 405 S CA 1.460 59.614 58.200 -0.076 0.000 0.988 405 S CB -0.737 62.443 63.200 -0.033 0.000 0.838 405 S HN 0.636 nan 8.310 nan 0.000 0.462 406 Y N 2.919 123.175 120.300 -0.072 0.000 2.163 406 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 406 Y C 2.838 178.720 175.900 -0.030 0.000 1.136 406 Y CA 1.917 59.998 58.100 -0.031 0.000 1.147 406 Y CB -0.823 37.638 38.460 0.001 0.000 0.987 406 Y HN 0.407 nan 8.280 nan 0.000 0.509 407 T N -1.517 113.121 114.554 0.140 0.000 2.746 407 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 407 T C 1.933 176.606 174.700 -0.044 0.000 1.039 407 T CA 1.267 63.410 62.100 0.071 0.000 1.142 407 T CB -0.500 68.450 68.868 0.137 0.000 0.866 407 T HN 0.288 nan 8.240 nan 0.000 0.444 408 R N 0.286 120.739 120.500 -0.078 0.000 2.355 408 R HA 0.112 4.452 4.340 -0.000 0.000 0.219 408 R C 1.725 177.969 176.300 -0.093 0.000 1.107 408 R CA 0.886 56.939 56.100 -0.079 0.000 1.021 408 R CB -0.375 29.871 30.300 -0.090 0.000 0.852 408 R HN 0.535 nan 8.270 nan 0.000 0.475 409 I N -0.847 119.634 120.570 -0.147 0.000 3.393 409 I HA -0.117 4.053 4.170 -0.000 0.000 0.250 409 I C 2.187 178.184 176.117 -0.201 0.000 1.122 409 I CA 0.069 61.263 61.300 -0.178 0.000 1.484 409 I CB -0.235 37.633 38.000 -0.220 0.000 1.468 409 I HN -0.113 nan 8.210 nan 0.000 0.461 410 K N 1.834 122.041 120.400 -0.322 0.000 2.044 410 K HA -0.195 4.125 4.320 -0.000 0.000 0.224 410 K C 0.262 176.801 176.600 -0.102 0.000 1.056 410 K CA 1.759 57.909 56.287 -0.229 0.000 0.962 410 K CB 0.009 32.401 32.500 -0.180 0.000 0.730 410 K HN 0.176 nan 8.250 nan 0.000 0.453 411 R N 0.019 120.479 120.500 -0.067 0.000 2.407 411 R HA 0.192 4.532 4.340 -0.000 0.000 0.298 411 R C -2.353 173.928 176.300 -0.032 0.000 1.166 411 R CA -1.620 54.459 56.100 -0.035 0.000 1.006 411 R CB 1.709 32.002 30.300 -0.010 0.000 1.145 411 R HN 0.223 nan 8.270 nan 0.000 0.538 412 P HA -0.029 nan 4.420 nan 0.000 0.231 412 P C 0.546 177.836 177.300 -0.017 0.000 1.168 412 P CA 0.749 63.830 63.100 -0.032 0.000 0.779 412 P CB 0.431 32.108 31.700 -0.039 0.000 0.844 413 Q N -0.515 119.277 119.800 -0.013 0.000 2.365 413 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 413 Q C -0.090 175.910 176.000 0.000 0.000 0.929 413 Q CA 0.278 56.078 55.803 -0.006 0.000 0.948 413 Q CB -0.093 28.640 28.738 -0.007 0.000 1.043 413 Q HN 0.181 nan 8.270 nan 0.000 0.505 414 D N 0.517 120.919 120.400 0.004 0.000 2.412 414 D HA 0.027 4.667 4.640 -0.000 0.000 0.276 414 D C 0.846 177.163 176.300 0.027 0.000 1.196 414 D CA -0.226 53.781 54.000 0.013 0.000 0.905 414 D CB 0.686 41.492 40.800 0.011 0.000 1.081 414 D HN 0.093 nan 8.370 nan 0.000 0.502 415 Q N 1.939 121.756 119.800 0.028 0.000 2.291 415 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 415 Q C 0.946 176.988 176.000 0.070 0.000 0.970 415 Q CA 0.924 56.753 55.803 0.045 0.000 0.876 415 Q CB 0.027 28.786 28.738 0.035 0.000 0.935 415 Q HN 0.485 nan 8.270 nan 0.000 0.455 416 L N 0.308 121.562 121.223 0.051 0.000 2.591 416 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 416 L C 2.459 179.359 176.870 0.050 0.000 1.133 416 L CA -0.016 54.853 54.840 0.047 0.000 0.880 416 L CB -0.213 41.859 42.059 0.022 0.000 1.033 416 L HN 0.260 nan 8.230 nan 0.000 0.450 417 R N 0.633 121.175 120.500 0.071 0.000 2.070 417 R HA -0.236 4.104 4.340 -0.000 0.000 0.232 417 R C 2.328 178.694 176.300 0.109 0.000 1.138 417 R CA 1.908 58.051 56.100 0.072 0.000 0.936 417 R CB -0.379 29.971 30.300 0.083 0.000 0.839 417 R HN 0.183 nan 8.270 nan 0.000 0.429 418 F N 1.965 121.921 119.950 0.011 0.000 2.043 418 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 418 F C -1.146 174.663 175.800 0.015 0.000 1.121 418 F CA 1.399 59.410 58.000 0.019 0.000 1.199 418 F CB -1.258 37.759 39.000 0.029 0.000 0.968 418 F HN 0.080 nan 8.300 nan 0.000 0.478 419 P HA -0.210 nan 4.420 nan 0.000 0.215 419 P C 1.593 178.799 177.300 -0.157 0.000 1.157 419 P CA 2.246 65.219 63.100 -0.212 0.000 0.874 419 P CB -0.251 31.414 31.700 -0.058 0.000 0.790 420 R N -1.109 119.342 120.500 -0.082 0.000 2.091 420 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 420 R C 2.535 178.784 176.300 -0.084 0.000 1.136 420 R CA 1.745 57.805 56.100 -0.066 0.000 0.959 420 R CB -0.707 29.568 30.300 -0.042 0.000 0.856 420 R HN 0.226 nan 8.270 nan 0.000 0.437 421 M N 0.249 119.791 119.600 -0.096 0.000 2.086 421 M HA -0.186 4.293 4.480 -0.000 0.000 0.261 421 M C 2.203 178.437 176.300 -0.110 0.000 1.067 421 M CA 1.660 56.903 55.300 -0.094 0.000 1.116 421 M CB -0.280 32.284 32.600 -0.059 0.000 1.348 421 M HN 0.151 nan 8.290 nan 0.000 0.407 422 L N -0.485 120.611 121.223 -0.211 0.000 2.083 422 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 422 L C 2.573 179.384 176.870 -0.097 0.000 1.083 422 L CA 0.722 55.447 54.840 -0.191 0.000 0.752 422 L CB -0.580 41.273 42.059 -0.342 0.000 0.899 422 L HN 0.388 nan 8.230 nan 0.000 0.433 423 M N -0.448 119.100 119.600 -0.087 0.000 2.358 423 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 423 M C 2.064 178.372 176.300 0.013 0.000 1.064 423 M CA 1.355 56.634 55.300 -0.035 0.000 1.093 423 M CB -0.816 31.764 32.600 -0.033 0.000 1.401 423 M HN 0.141 nan 8.290 nan 0.000 0.440 424 K N 0.612 121.029 120.400 0.029 0.000 2.148 424 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 424 K C 2.040 178.715 176.600 0.125 0.000 1.050 424 K CA 0.879 57.247 56.287 0.136 0.000 0.942 424 K CB -0.658 31.924 32.500 0.137 0.000 0.724 424 K HN 0.415 nan 8.250 nan 0.000 0.446 425 L N 0.602 121.857 121.223 0.054 0.000 2.131 425 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 425 L C 2.352 179.232 176.870 0.017 0.000 1.092 425 L CA 0.719 55.578 54.840 0.032 0.000 0.759 425 L CB -0.722 41.348 42.059 0.018 0.000 0.903 425 L HN -0.130 nan 8.230 nan 0.000 0.435 426 V N -0.677 119.247 119.914 0.016 0.000 2.261 426 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 426 V C 2.575 178.674 176.094 0.007 0.000 1.047 426 V CA 2.130 64.436 62.300 0.010 0.000 1.015 426 V CB -0.560 31.268 31.823 0.008 0.000 0.642 426 V HN 0.386 nan 8.190 nan 0.000 0.446 427 S N 0.199 115.916 115.700 0.029 0.000 2.383 427 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 427 S C 1.915 176.454 174.600 -0.101 0.000 1.030 427 S CA 1.524 59.730 58.200 0.010 0.000 1.002 427 S CB -0.457 62.815 63.200 0.120 0.000 0.829 427 S HN 0.459 nan 8.310 nan 0.000 0.467 428 L N 0.889 122.034 121.223 -0.129 0.000 2.131 428 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 428 L C 2.760 179.570 176.870 -0.100 0.000 1.092 428 L CA 0.925 55.645 54.840 -0.199 0.000 0.759 428 L CB -0.387 41.589 42.059 -0.139 0.000 0.903 428 L HN 0.170 nan 8.230 nan 0.000 0.435 429 R N -0.473 119.999 120.500 -0.046 0.000 2.073 429 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 429 R C 2.260 178.549 176.300 -0.019 0.000 1.134 429 R CA 1.739 57.827 56.100 -0.020 0.000 0.952 429 R CB -1.207 29.091 30.300 -0.003 0.000 0.850 429 R HN 0.313 nan 8.270 nan 0.000 0.433 430 T N 2.158 116.698 114.554 -0.023 0.000 2.746 430 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 430 T C 2.026 176.721 174.700 -0.008 0.000 1.039 430 T CA 0.916 63.009 62.100 -0.011 0.000 1.142 430 T CB -0.163 68.702 68.868 -0.004 0.000 0.866 430 T HN 0.123 nan 8.240 nan 0.000 0.444 431 L N 0.882 122.080 121.223 -0.041 0.000 2.131 431 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 431 L C 2.823 179.719 176.870 0.044 0.000 1.092 431 L CA 0.861 55.694 54.840 -0.011 0.000 0.759 431 L CB -0.562 41.404 42.059 -0.156 0.000 0.903 431 L HN 0.273 nan 8.230 nan 0.000 0.435 432 S N -0.647 115.052 115.700 -0.001 0.000 2.368 432 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 432 S C 2.216 176.823 174.600 0.011 0.000 1.030 432 S CA 1.827 60.036 58.200 0.015 0.000 0.999 432 S CB -0.052 63.157 63.200 0.014 0.000 0.844 432 S HN 0.434 nan 8.310 nan 0.000 0.459 433 S N 0.747 116.446 115.700 -0.001 0.000 2.368 433 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 433 S C 1.919 176.495 174.600 -0.039 0.000 1.029 433 S CA 1.289 59.474 58.200 -0.024 0.000 0.988 433 S CB -0.518 62.671 63.200 -0.019 0.000 0.838 433 S HN 0.422 nan 8.310 nan 0.000 0.462 434 V N 1.976 121.897 119.914 0.010 0.000 2.332 434 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 434 V C 2.329 178.347 176.094 -0.128 0.000 1.055 434 V CA 2.040 64.361 62.300 0.035 0.000 1.038 434 V CB -0.857 31.078 31.823 0.187 0.000 0.651 434 V HN 0.653 nan 8.190 nan 0.000 0.450 435 H N 0.134 119.032 119.070 -0.287 0.000 2.353 435 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 435 H C 2.468 177.493 175.328 -0.506 0.000 1.090 435 H CA 1.799 57.422 56.048 -0.709 0.000 1.327 435 H CB 0.171 29.622 29.762 -0.519 0.000 1.383 435 H HN 0.445 nan 8.280 nan 0.000 0.508 436 S N 0.563 116.012 115.700 -0.419 0.000 2.370 436 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 436 S C 1.891 176.348 174.600 -0.238 0.000 1.033 436 S CA 1.609 59.611 58.200 -0.329 0.000 1.011 436 S CB -0.179 62.936 63.200 -0.142 0.000 0.852 436 S HN 0.573 nan 8.310 nan 0.000 0.457 437 E N 0.617 120.700 120.200 -0.195 0.000 2.106 437 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 437 E C 2.230 178.784 176.600 -0.077 0.000 0.984 437 E CA 1.029 57.368 56.400 -0.102 0.000 0.806 437 E CB -0.143 29.508 29.700 -0.081 0.000 0.750 437 E HN 0.353 nan 8.360 nan 0.000 0.458 438 Q N 1.014 120.657 119.800 -0.262 0.000 2.084 438 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 438 Q C 2.079 177.949 176.000 -0.216 0.000 0.978 438 Q CA 1.354 56.999 55.803 -0.263 0.000 0.844 438 Q CB -0.213 28.183 28.738 -0.570 0.000 0.898 438 Q HN 0.115 nan 8.270 nan 0.000 0.426 439 V N 0.670 120.379 119.914 -0.340 0.000 2.287 439 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 439 V C 2.062 178.119 176.094 -0.061 0.000 1.053 439 V CA 2.048 64.222 62.300 -0.210 0.000 1.027 439 V CB -0.881 30.780 31.823 -0.271 0.000 0.646 439 V HN 0.523 nan 8.190 nan 0.000 0.447 440 F N 1.583 121.439 119.950 -0.157 0.000 2.095 440 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 440 F C 2.309 178.053 175.800 -0.093 0.000 1.104 440 F CA 1.796 59.736 58.000 -0.101 0.000 1.232 440 F CB -0.553 38.394 39.000 -0.089 0.000 0.987 440 F HN 0.071 nan 8.300 nan 0.000 0.475 441 A N 0.881 123.705 122.820 0.006 0.000 1.908 441 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 441 A C 2.280 179.739 177.584 -0.209 0.000 1.181 441 A CA 2.014 53.984 52.037 -0.110 0.000 0.627 441 A CB -1.302 17.709 19.000 0.019 0.000 0.818 441 A HN 0.558 nan 8.150 nan 0.000 0.445 442 L N -1.182 119.929 121.223 -0.187 0.000 2.093 442 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 442 L C 2.814 179.522 176.870 -0.271 0.000 1.085 442 L CA 1.102 55.795 54.840 -0.245 0.000 0.755 442 L CB -0.380 41.524 42.059 -0.260 0.000 0.904 442 L HN 0.352 nan 8.230 nan 0.000 0.435 443 R N -0.033 120.315 120.500 -0.253 0.000 2.120 443 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 443 R C 2.100 178.239 176.300 -0.267 0.000 1.123 443 R CA 1.127 57.084 56.100 -0.238 0.000 0.975 443 R CB -0.344 29.820 30.300 -0.227 0.000 0.866 443 R HN 0.390 nan 8.270 nan 0.000 0.446 444 L N 0.286 121.303 121.223 -0.343 0.000 2.395 444 L HA -0.085 4.255 4.340 -0.000 0.000 0.218 444 L C 1.316 178.068 176.870 -0.198 0.000 1.130 444 L CA 0.869 55.539 54.840 -0.284 0.000 0.826 444 L CB -0.102 41.755 42.059 -0.337 0.000 0.941 444 L HN 0.118 nan 8.230 nan 0.000 0.451 445 Q N -0.423 119.256 119.800 -0.202 0.000 2.228 445 Q HA 0.009 4.349 4.340 -0.000 0.000 0.211 445 Q C -0.411 175.483 176.000 -0.178 0.000 0.890 445 Q CA -0.177 55.520 55.803 -0.176 0.000 0.953 445 Q CB 0.245 28.869 28.738 -0.189 0.000 1.053 445 Q HN 0.176 nan 8.270 nan 0.000 0.471 446 D N 0.832 121.133 120.400 -0.166 0.000 2.955 446 D HA -0.178 4.462 4.640 -0.000 0.000 0.226 446 D C -0.811 175.392 176.300 -0.162 0.000 1.178 446 D CA 1.160 55.077 54.000 -0.138 0.000 0.808 446 D CB -0.536 40.204 40.800 -0.100 0.000 1.099 446 D HN 0.291 nan 8.370 nan 0.000 0.421 447 K N 1.051 121.293 120.400 -0.263 0.000 2.292 447 K HA 0.342 4.662 4.320 -0.000 0.000 0.270 447 K C 0.399 176.839 176.600 -0.267 0.000 1.062 447 K CA -0.348 55.697 56.287 -0.403 0.000 0.916 447 K CB 1.607 33.541 32.500 -0.944 0.000 1.166 447 K HN 0.054 nan 8.250 nan 0.000 0.458 448 K N 2.744 123.129 120.400 -0.025 0.000 2.208 448 K HA 0.431 4.751 4.320 -0.000 0.000 0.247 448 K C 0.072 176.818 176.600 0.243 0.000 0.953 448 K CA -0.909 55.427 56.287 0.081 0.000 0.837 448 K CB 1.693 34.214 32.500 0.035 0.000 1.131 448 K HN 0.255 nan 8.250 nan 0.000 0.431 449 L N 3.472 124.831 121.223 0.227 0.000 2.426 449 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 449 L C -1.716 175.230 176.870 0.126 0.000 1.169 449 L CA -1.702 53.276 54.840 0.230 0.000 0.836 449 L CB 0.062 42.261 42.059 0.232 0.000 1.112 449 L HN 0.416 nan 8.230 nan 0.000 0.465 450 P HA 0.170 nan 4.420 nan 0.000 0.274 450 P C -2.307 174.997 177.300 0.006 0.000 1.246 450 P CA -1.530 61.589 63.100 0.030 0.000 0.795 450 P CB 0.086 31.785 31.700 -0.002 0.000 1.006 451 P HA -0.183 nan 4.420 nan 0.000 0.216 451 P C 1.700 178.968 177.300 -0.053 0.000 1.154 451 P CA 1.131 64.218 63.100 -0.021 0.000 0.865 451 P CB -0.154 31.534 31.700 -0.020 0.000 0.789 452 L N -1.597 119.582 121.223 -0.073 0.000 2.141 452 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 452 L C 2.150 178.902 176.870 -0.198 0.000 1.094 452 L CA 1.599 56.368 54.840 -0.117 0.000 0.763 452 L CB -0.784 41.208 42.059 -0.111 0.000 0.908 452 L HN -0.114 nan 8.230 nan 0.000 0.437 453 L N -1.931 119.179 121.223 -0.188 0.000 2.209 453 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 453 L C 2.611 179.367 176.870 -0.191 0.000 1.094 453 L CA 1.033 55.685 54.840 -0.313 0.000 0.790 453 L CB -0.689 41.314 42.059 -0.094 0.000 0.932 453 L HN 0.275 nan 8.230 nan 0.000 0.447 454 S N 0.309 115.981 115.700 -0.046 0.000 2.382 454 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 454 S C 1.896 176.481 174.600 -0.025 0.000 1.027 454 S CA 1.711 59.921 58.200 0.018 0.000 0.991 454 S CB -0.048 63.170 63.200 0.030 0.000 0.823 454 S HN 0.422 nan 8.310 nan 0.000 0.469 455 E N 0.986 121.140 120.200 -0.076 0.000 2.118 455 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 455 E C 1.658 178.196 176.600 -0.103 0.000 0.992 455 E CA 1.740 58.094 56.400 -0.076 0.000 0.804 455 E CB -0.379 29.268 29.700 -0.088 0.000 0.741 455 E HN 0.747 nan 8.360 nan 0.000 0.458 456 I N -1.537 118.893 120.570 -0.233 0.000 2.400 456 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 456 I C 1.392 177.449 176.117 -0.100 0.000 1.109 456 I CA 0.541 61.648 61.300 -0.321 0.000 1.425 456 I CB -0.174 37.326 38.000 -0.833 0.000 1.094 456 I HN 0.167 nan 8.210 nan 0.000 0.425 457 W N 0.417 121.747 121.300 0.050 0.000 2.975 457 W HA 0.271 4.931 4.660 -0.000 0.000 0.316 457 W C 0.538 177.067 176.519 0.018 0.000 1.131 457 W CA -0.480 56.893 57.345 0.047 0.000 1.624 457 W CB -0.313 29.195 29.460 0.080 0.000 1.038 457 W HN -0.031 nan 8.180 nan 0.000 0.571 458 D N 0.000 120.518 120.400 0.197 0.000 6.856 458 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 458 D CA 0.000 54.078 54.000 0.130 0.000 0.868 458 D CB 0.000 40.857 40.800 0.094 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683