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 2i0g_1_A DATA FIRST_RESID 261 DATA SEQUENCE DALSPEQLVL TLLEAEPPHV LISRPXXXXX XASMMMSLTK LADKELVHMI DATA SEQUENCE SWAKKIPGFV ELSLFDQVRL LESCWMEVLM MGLMWRSIDH PGKLIFAPDL DATA SEQUENCE VLDRDEGKCV EGILEIFDML LATTSRFREL KLQHKEYLCV KAMILLNSSM DATA SEQUENCE YPLVXXXXXX XSSRKLAHLL NAVTDALVWV IAKSGISSQQ QSMRLANLLM DATA SEQUENCE LLSHVRHASN KGMEHLLNMK XXXXVPVYDL LLEMLNAH 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 261 D HA 0.000 nan 4.640 nan 0.000 0.175 261 D C 0.000 176.262 176.300 -0.064 0.000 2.045 261 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 261 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 262 A N -0.073 122.716 122.820 -0.052 0.000 2.216 262 A HA 0.441 4.761 4.320 -0.000 0.000 0.214 262 A C 1.871 179.422 177.584 -0.055 0.000 1.160 262 A CA 1.140 53.147 52.037 -0.050 0.000 0.725 262 A CB -0.472 18.506 19.000 -0.037 0.000 0.784 262 A HN 0.621 nan 8.150 nan 0.000 0.472 263 L N -0.366 120.822 121.223 -0.058 0.000 2.728 263 L HA 0.125 4.465 4.340 -0.000 0.000 0.238 263 L C 1.054 177.876 176.870 -0.080 0.000 1.143 263 L CA -0.048 54.758 54.840 -0.056 0.000 0.937 263 L CB 0.343 42.380 42.059 -0.037 0.000 1.225 263 L HN 0.389 nan 8.230 nan 0.000 0.507 264 S N 0.441 116.075 115.700 -0.109 0.000 2.549 264 S HA 0.165 4.635 4.470 -0.000 0.000 0.279 264 S C -1.357 173.097 174.600 -0.243 0.000 1.321 264 S CA -1.061 57.038 58.200 -0.167 0.000 1.054 264 S CB 1.213 64.311 63.200 -0.171 0.000 0.899 264 S HN -0.067 nan 8.310 nan 0.000 0.497 265 P HA -0.260 nan 4.420 nan 0.000 0.222 265 P C 1.270 178.207 177.300 -0.604 0.000 1.147 265 P CA 2.048 64.852 63.100 -0.493 0.000 0.958 265 P CB 0.012 31.160 31.700 -0.920 0.000 0.788 266 E N -1.257 118.389 120.200 -0.922 0.000 2.031 266 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 266 E C 2.224 178.714 176.600 -0.184 0.000 0.994 266 E CA 1.391 57.466 56.400 -0.543 0.000 0.800 266 E CB -0.403 29.042 29.700 -0.425 0.000 0.752 266 E HN 0.064 nan 8.360 nan 0.000 0.447 267 Q N 0.504 120.195 119.800 -0.182 0.000 2.061 267 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 267 Q C 2.096 178.057 176.000 -0.064 0.000 0.984 267 Q CA 1.627 57.372 55.803 -0.097 0.000 0.846 267 Q CB -0.542 28.137 28.738 -0.098 0.000 0.902 267 Q HN 0.377 nan 8.270 nan 0.000 0.421 268 L N -0.514 120.661 121.223 -0.079 0.000 2.079 268 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 268 L C 2.114 178.981 176.870 -0.005 0.000 1.081 268 L CA 1.579 56.393 54.840 -0.043 0.000 0.752 268 L CB -0.668 41.363 42.059 -0.046 0.000 0.896 268 L HN 0.199 nan 8.230 nan 0.000 0.433 269 V N -0.495 119.436 119.914 0.027 0.000 2.358 269 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 269 V C 2.534 178.661 176.094 0.055 0.000 1.047 269 V CA 1.894 64.240 62.300 0.077 0.000 1.035 269 V CB -0.485 31.446 31.823 0.180 0.000 0.658 269 V HN 0.433 nan 8.190 nan 0.000 0.452 270 L N -0.400 120.847 121.223 0.040 0.000 2.083 270 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 270 L C 2.605 179.487 176.870 0.019 0.000 1.083 270 L CA 1.844 56.701 54.840 0.028 0.000 0.752 270 L CB -0.971 41.099 42.059 0.018 0.000 0.899 270 L HN 0.349 nan 8.230 nan 0.000 0.433 271 T N 0.227 114.784 114.554 0.006 0.000 2.777 271 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 271 T C 1.986 176.692 174.700 0.011 0.000 1.040 271 T CA 1.129 63.228 62.100 -0.001 0.000 1.141 271 T CB -0.198 68.658 68.868 -0.021 0.000 0.868 271 T HN 0.184 nan 8.240 nan 0.000 0.444 272 L N 0.492 121.726 121.223 0.018 0.000 2.083 272 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 272 L C 2.433 179.363 176.870 0.100 0.000 1.083 272 L CA 0.659 55.531 54.840 0.052 0.000 0.752 272 L CB -0.562 41.527 42.059 0.049 0.000 0.899 272 L HN 0.231 nan 8.230 nan 0.000 0.433 273 L N -0.095 121.172 121.223 0.073 0.000 2.012 273 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 273 L C 2.496 179.411 176.870 0.075 0.000 1.073 273 L CA 1.906 56.790 54.840 0.074 0.000 0.748 273 L CB -0.661 41.417 42.059 0.032 0.000 0.891 273 L HN 0.186 nan 8.230 nan 0.000 0.431 274 E N -0.073 120.160 120.200 0.055 0.000 2.268 274 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 274 E C 2.022 178.666 176.600 0.073 0.000 0.995 274 E CA 1.059 57.489 56.400 0.050 0.000 0.836 274 E CB -0.309 29.410 29.700 0.032 0.000 0.763 274 E HN 0.659 nan 8.360 nan 0.000 0.491 275 A N 1.086 123.967 122.820 0.103 0.000 2.238 275 A HA -0.037 4.283 4.320 -0.000 0.000 0.208 275 A C 0.821 178.570 177.584 0.276 0.000 1.177 275 A CA -0.016 52.114 52.037 0.155 0.000 0.804 275 A CB 0.004 19.064 19.000 0.099 0.000 0.823 275 A HN -0.054 nan 8.150 nan 0.000 0.482 276 E N 1.315 121.636 120.200 0.201 0.000 2.481 276 E HA 0.089 4.438 4.350 -0.000 0.000 0.263 276 E C -2.282 174.358 176.600 0.067 0.000 0.992 276 E CA -0.950 55.529 56.400 0.132 0.000 0.938 276 E CB 0.010 29.769 29.700 0.098 0.000 0.933 276 E HN 0.240 nan 8.360 nan 0.000 0.453 277 P HA 0.124 nan 4.420 nan 0.000 0.271 277 P C -2.125 175.092 177.300 -0.139 0.000 1.218 277 P CA -0.835 62.238 63.100 -0.046 0.000 0.780 277 P CB -0.025 31.635 31.700 -0.066 0.000 0.901 278 P HA 0.141 nan 4.420 nan 0.000 0.277 278 P C -0.420 176.746 177.300 -0.223 0.000 1.276 278 P CA -0.208 62.752 63.100 -0.232 0.000 0.788 278 P CB 0.512 32.060 31.700 -0.252 0.000 1.114 279 H N -1.593 117.418 119.070 -0.098 0.000 2.707 279 H HA 0.274 4.830 4.556 -0.000 0.000 0.359 279 H C -0.292 174.988 175.328 -0.080 0.000 1.113 279 H CA -0.216 55.794 56.048 -0.062 0.000 1.422 279 H CB 0.555 30.296 29.762 -0.034 0.000 1.443 279 H HN -0.019 nan 8.280 nan 0.000 0.591 280 V N 5.176 125.161 119.914 0.117 0.000 2.407 280 V HA 0.183 4.303 4.120 -0.000 0.000 0.291 280 V C -0.434 175.709 176.094 0.081 0.000 1.018 280 V CA -0.631 61.717 62.300 0.080 0.000 0.842 280 V CB 1.303 33.187 31.823 0.100 0.000 0.996 280 V HN 0.502 nan 8.190 nan 0.000 0.426 281 L N 5.822 127.083 121.223 0.063 0.000 2.282 281 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 281 L C 1.443 178.340 176.870 0.046 0.000 1.033 281 L CA -0.488 54.377 54.840 0.041 0.000 0.807 281 L CB 1.668 43.741 42.059 0.022 0.000 1.209 281 L HN 0.721 nan 8.230 nan 0.000 0.423 282 I N -1.068 119.526 120.570 0.040 0.000 2.500 282 I HA -0.032 4.138 4.170 -0.000 0.000 0.252 282 I C 0.565 176.696 176.117 0.024 0.000 1.142 282 I CA 0.207 61.527 61.300 0.034 0.000 1.451 282 I CB -0.112 37.904 38.000 0.027 0.000 1.093 282 I HN 0.739 nan 8.210 nan 0.000 0.430 283 S N 1.099 116.809 115.700 0.018 0.000 3.727 283 S HA -0.136 4.334 4.470 -0.000 0.000 0.444 283 S C 0.376 174.981 174.600 0.009 0.000 0.867 283 S CA 0.577 58.784 58.200 0.013 0.000 1.324 283 S CB -1.959 61.251 63.200 0.016 0.000 0.890 283 S HN 0.931 nan 8.310 nan 0.000 0.599 284 R N 0.861 121.365 120.500 0.007 0.000 2.316 284 R HA 0.610 4.950 4.340 -0.000 0.000 0.314 284 R C -0.899 175.403 176.300 0.003 0.000 1.069 284 R CA -0.887 55.216 56.100 0.004 0.000 0.959 284 R CB -1.095 29.206 30.300 0.002 0.000 0.987 284 R HN 0.431 nan 8.270 nan 0.000 0.446 293 S N 0.590 116.289 115.700 -0.002 0.000 2.357 293 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 293 S C 2.136 176.728 174.600 -0.012 0.000 1.031 293 S CA 1.869 60.066 58.200 -0.005 0.000 0.982 293 S CB -0.627 62.571 63.200 -0.004 0.000 0.853 293 S HN 0.679 nan 8.310 nan 0.000 0.458 294 M N 0.352 119.943 119.600 -0.016 0.000 2.117 294 M HA -0.049 4.430 4.480 -0.000 0.000 0.262 294 M C 1.802 178.075 176.300 -0.045 0.000 1.065 294 M CA 1.650 56.932 55.300 -0.030 0.000 1.114 294 M CB -0.288 32.296 32.600 -0.026 0.000 1.361 294 M HN 0.264 nan 8.290 nan 0.000 0.408 295 M N -0.355 119.230 119.600 -0.024 0.000 2.394 295 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 295 M C 2.050 178.348 176.300 -0.002 0.000 1.073 295 M CA 1.204 56.499 55.300 -0.009 0.000 1.111 295 M CB -1.289 31.328 32.600 0.028 0.000 1.401 295 M HN 0.452 nan 8.290 nan 0.000 0.448 296 M N 0.209 119.807 119.600 -0.004 0.000 2.123 296 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 296 M C 2.156 178.451 176.300 -0.009 0.000 1.069 296 M CA 1.733 57.033 55.300 0.000 0.000 1.133 296 M CB -0.626 31.974 32.600 0.000 0.000 1.356 296 M HN 0.104 nan 8.290 nan 0.000 0.415 297 S N 0.730 116.415 115.700 -0.024 0.000 2.343 297 S HA -0.115 4.355 4.470 -0.000 0.000 0.219 297 S C 1.919 176.487 174.600 -0.053 0.000 1.033 297 S CA 1.768 59.947 58.200 -0.034 0.000 1.014 297 S CB -0.759 62.413 63.200 -0.047 0.000 0.915 297 S HN 0.572 nan 8.310 nan 0.000 0.435 298 L N 1.053 122.214 121.223 -0.103 0.000 2.081 298 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 298 L C 2.647 179.504 176.870 -0.022 0.000 1.080 298 L CA 1.329 56.086 54.840 -0.139 0.000 0.754 298 L CB -1.148 40.791 42.059 -0.199 0.000 0.893 298 L HN 0.351 nan 8.230 nan 0.000 0.433 299 T N -1.015 113.543 114.554 0.006 0.000 2.812 299 T HA -0.199 4.151 4.350 -0.000 0.000 0.264 299 T C 1.917 176.635 174.700 0.031 0.000 1.042 299 T CA 1.246 63.371 62.100 0.041 0.000 1.140 299 T CB -0.054 68.840 68.868 0.043 0.000 0.870 299 T HN 0.260 nan 8.240 nan 0.000 0.445 300 K N 0.557 120.967 120.400 0.016 0.000 2.148 300 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 300 K C 2.218 178.835 176.600 0.029 0.000 1.050 300 K CA 0.799 57.096 56.287 0.016 0.000 0.942 300 K CB -0.233 32.274 32.500 0.012 0.000 0.724 300 K HN 0.155 nan 8.250 nan 0.000 0.446 301 L N 1.101 122.345 121.223 0.034 0.000 1.994 301 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 301 L C 2.239 179.161 176.870 0.087 0.000 1.071 301 L CA 2.126 57.003 54.840 0.062 0.000 0.745 301 L CB -0.913 41.182 42.059 0.059 0.000 0.892 301 L HN 0.220 nan 8.230 nan 0.000 0.431 302 A N -0.400 122.478 122.820 0.098 0.000 1.859 302 A HA -0.347 3.973 4.320 -0.000 0.000 0.217 302 A C 2.109 179.726 177.584 0.056 0.000 1.198 302 A CA 2.190 54.306 52.037 0.132 0.000 0.629 302 A CB -1.346 17.768 19.000 0.191 0.000 0.830 302 A HN 0.637 nan 8.150 nan 0.000 0.446 303 D N -0.637 119.768 120.400 0.008 0.000 2.133 303 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 303 D C 1.893 178.176 176.300 -0.028 0.000 1.001 303 D CA 2.125 56.099 54.000 -0.044 0.000 0.844 303 D CB -0.187 40.590 40.800 -0.037 0.000 0.944 303 D HN 0.514 nan 8.370 nan 0.000 0.447 304 K N -0.304 120.106 120.400 0.017 0.000 2.057 304 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 304 K C 2.339 178.992 176.600 0.088 0.000 1.050 304 K CA 1.341 57.652 56.287 0.040 0.000 0.935 304 K CB -0.111 32.443 32.500 0.089 0.000 0.715 304 K HN 0.349 nan 8.250 nan 0.000 0.439 305 E N 0.908 121.185 120.200 0.129 0.000 2.150 305 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 305 E C 2.052 178.718 176.600 0.111 0.000 0.985 305 E CA 0.639 57.144 56.400 0.175 0.000 0.814 305 E CB -0.052 29.738 29.700 0.150 0.000 0.752 305 E HN 0.231 nan 8.360 nan 0.000 0.466 306 L N 0.681 121.930 121.223 0.042 0.000 2.079 306 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 306 L C 2.432 179.272 176.870 -0.050 0.000 1.081 306 L CA 0.832 55.667 54.840 -0.008 0.000 0.752 306 L CB -0.413 41.576 42.059 -0.117 0.000 0.896 306 L HN 0.088 nan 8.230 nan 0.000 0.433 307 V N -0.659 119.183 119.914 -0.120 0.000 2.295 307 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 307 V C 2.189 178.165 176.094 -0.197 0.000 1.049 307 V CA 2.076 64.252 62.300 -0.207 0.000 1.024 307 V CB -0.879 30.745 31.823 -0.331 0.000 0.648 307 V HN 0.495 nan 8.190 nan 0.000 0.447 308 H N -1.191 117.893 119.070 0.024 0.000 2.457 308 H HA -0.061 4.495 4.556 -0.000 0.000 0.294 308 H C 2.135 177.515 175.328 0.086 0.000 1.064 308 H CA 1.537 57.612 56.048 0.046 0.000 1.330 308 H CB -0.105 29.679 29.762 0.037 0.000 1.395 308 H HN 0.316 nan 8.280 nan 0.000 0.541 309 M N 0.348 120.046 119.600 0.163 0.000 2.132 309 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 309 M C 1.368 177.802 176.300 0.222 0.000 1.065 309 M CA 1.417 56.838 55.300 0.202 0.000 1.122 309 M CB 0.141 32.830 32.600 0.149 0.000 1.365 309 M HN 0.224 nan 8.290 nan 0.000 0.411 310 I N 0.301 120.916 120.570 0.074 0.000 2.163 310 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 310 I C 2.421 178.530 176.117 -0.013 0.000 1.085 310 I CA 1.429 62.716 61.300 -0.021 0.000 1.347 310 I CB -1.831 36.092 38.000 -0.128 0.000 1.044 310 I HN 0.316 nan 8.210 nan 0.000 0.408 311 S N 0.113 115.836 115.700 0.037 0.000 2.359 311 S HA -0.255 4.215 4.470 -0.000 0.000 0.224 311 S C 1.652 176.300 174.600 0.080 0.000 1.035 311 S CA 1.637 59.870 58.200 0.055 0.000 1.018 311 S CB -0.666 62.596 63.200 0.104 0.000 0.876 311 S HN 0.635 nan 8.310 nan 0.000 0.448 312 W N 2.711 123.984 121.300 -0.046 0.000 2.315 312 W HA -0.250 4.410 4.660 -0.000 0.000 0.323 312 W C 2.505 178.939 176.519 -0.143 0.000 1.233 312 W CA 1.683 58.987 57.345 -0.069 0.000 1.267 312 W CB -1.023 28.402 29.460 -0.058 0.000 1.160 312 W HN 0.235 nan 8.180 nan 0.000 0.474 313 A N 0.719 123.246 122.820 -0.487 0.000 1.917 313 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 313 A C 2.004 179.144 177.584 -0.742 0.000 1.182 313 A CA 2.400 53.804 52.037 -1.055 0.000 0.633 313 A CB -0.935 17.448 19.000 -1.029 0.000 0.819 313 A HN 0.468 nan 8.150 nan 0.000 0.448 314 K N -0.419 119.818 120.400 -0.273 0.000 2.147 314 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 314 K C 1.667 178.246 176.600 -0.035 0.000 1.049 314 K CA 1.510 57.815 56.287 0.030 0.000 0.936 314 K CB -0.139 32.388 32.500 0.046 0.000 0.722 314 K HN 0.453 nan 8.250 nan 0.000 0.446 315 K N 0.576 120.889 120.400 -0.144 0.000 2.525 315 K HA 0.089 4.409 4.320 -0.000 0.000 0.192 315 K C 0.335 176.831 176.600 -0.173 0.000 1.029 315 K CA 0.195 56.411 56.287 -0.118 0.000 1.029 315 K CB 0.160 32.609 32.500 -0.085 0.000 0.814 315 K HN 0.104 nan 8.250 nan 0.000 0.503 316 I N 3.199 123.599 120.570 -0.282 0.000 2.379 316 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 316 I C -2.248 173.820 176.117 -0.082 0.000 1.063 316 I CA -2.432 58.713 61.300 -0.258 0.000 1.351 316 I CB 0.505 38.251 38.000 -0.422 0.000 1.410 316 I HN -0.266 nan 8.210 nan 0.000 0.505 317 P HA -0.103 nan 4.420 nan 0.000 0.255 317 P C 0.890 178.193 177.300 0.005 0.000 1.151 317 P CA 1.063 64.149 63.100 -0.024 0.000 0.767 317 P CB 0.249 31.930 31.700 -0.033 0.000 0.736 318 G N 2.914 111.724 108.800 0.016 0.000 2.234 318 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.260 318 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.260 318 G C 0.800 175.719 174.900 0.032 0.000 0.987 318 G CA 0.236 45.346 45.100 0.017 0.000 0.625 318 G HN 0.502 nan 8.290 nan 0.000 0.532 319 F N 1.680 121.587 119.950 -0.072 0.000 2.102 319 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 319 F C 2.553 178.332 175.800 -0.035 0.000 1.105 319 F CA 2.470 60.428 58.000 -0.071 0.000 1.239 319 F CB -0.401 38.521 39.000 -0.130 0.000 0.991 319 F HN 0.089 nan 8.300 nan 0.000 0.474 320 V N 0.502 120.409 119.914 -0.012 0.000 2.828 320 V HA -0.272 3.848 4.120 -0.000 0.000 0.260 320 V C 1.942 177.963 176.094 -0.122 0.000 1.101 320 V CA 2.103 64.361 62.300 -0.069 0.000 1.123 320 V CB -0.777 31.072 31.823 0.043 0.000 0.704 320 V HN 0.409 nan 8.190 nan 0.000 0.493 321 E N -0.520 119.615 120.200 -0.108 0.000 2.442 321 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 321 E C 0.675 177.211 176.600 -0.107 0.000 1.030 321 E CA -0.177 56.173 56.400 -0.082 0.000 0.869 321 E CB 0.168 29.841 29.700 -0.044 0.000 0.857 321 E HN 0.518 nan 8.360 nan 0.000 0.505 322 L N 1.484 122.591 121.223 -0.192 0.000 2.476 322 L HA 0.043 4.383 4.340 -0.000 0.000 0.255 322 L C 0.896 177.682 176.870 -0.140 0.000 1.218 322 L CA -0.457 54.282 54.840 -0.169 0.000 0.819 322 L CB 0.372 42.273 42.059 -0.263 0.000 1.119 322 L HN 0.025 nan 8.230 nan 0.000 0.485 323 S N 0.503 116.164 115.700 -0.065 0.000 2.560 323 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 323 S C 0.840 175.421 174.600 -0.032 0.000 1.327 323 S CA -0.653 57.539 58.200 -0.014 0.000 1.055 323 S CB 0.820 64.059 63.200 0.064 0.000 0.868 323 S HN 0.540 nan 8.310 nan 0.000 0.506 324 L N 2.486 123.698 121.223 -0.018 0.000 2.189 324 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 324 L C 1.864 178.744 176.870 0.017 0.000 1.097 324 L CA 1.656 56.474 54.840 -0.036 0.000 0.764 324 L CB -0.927 41.105 42.059 -0.045 0.000 0.900 324 L HN 0.899 nan 8.230 nan 0.000 0.436 325 F N -0.193 119.721 119.950 -0.059 0.000 2.134 325 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 325 F C 2.159 177.955 175.800 -0.007 0.000 1.097 325 F CA 1.761 59.743 58.000 -0.029 0.000 1.264 325 F CB -0.040 38.946 39.000 -0.023 0.000 1.001 325 F HN 0.179 nan 8.300 nan 0.000 0.479 326 D N -0.105 120.266 120.400 -0.049 0.000 2.149 326 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 326 D C 2.174 178.410 176.300 -0.107 0.000 0.972 326 D CA 1.124 55.060 54.000 -0.106 0.000 0.835 326 D CB -0.453 40.330 40.800 -0.030 0.000 0.966 326 D HN 0.469 nan 8.370 nan 0.000 0.476 327 Q N 0.405 120.113 119.800 -0.153 0.000 2.061 327 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 327 Q C 2.415 178.510 176.000 0.158 0.000 0.984 327 Q CA 1.026 56.776 55.803 -0.089 0.000 0.846 327 Q CB -0.104 28.508 28.738 -0.211 0.000 0.902 327 Q HN 0.127 nan 8.270 nan 0.000 0.421 328 V N 0.736 120.672 119.914 0.035 0.000 2.358 328 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 328 V C 2.302 178.384 176.094 -0.020 0.000 1.047 328 V CA 1.824 64.145 62.300 0.034 0.000 1.035 328 V CB -0.461 31.332 31.823 -0.050 0.000 0.658 328 V HN 0.232 nan 8.190 nan 0.000 0.452 329 R N 0.347 120.746 120.500 -0.169 0.000 2.070 329 R HA -0.114 4.225 4.340 -0.000 0.000 0.233 329 R C 2.077 178.395 176.300 0.029 0.000 1.137 329 R CA 1.870 57.872 56.100 -0.164 0.000 0.945 329 R CB -0.821 29.280 30.300 -0.332 0.000 0.845 329 R HN 0.471 nan 8.270 nan 0.000 0.430 330 L N -0.148 121.128 121.223 0.089 0.000 1.994 330 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 330 L C 2.425 179.415 176.870 0.201 0.000 1.071 330 L CA 1.359 56.299 54.840 0.167 0.000 0.745 330 L CB -0.566 41.642 42.059 0.249 0.000 0.892 330 L HN 0.199 nan 8.230 nan 0.000 0.431 331 L N -0.450 120.913 121.223 0.232 0.000 2.042 331 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 331 L C 2.777 179.819 176.870 0.286 0.000 1.076 331 L CA 1.201 56.183 54.840 0.236 0.000 0.749 331 L CB -0.638 41.552 42.059 0.218 0.000 0.893 331 L HN 0.358 nan 8.230 nan 0.000 0.432 332 E N 0.357 120.702 120.200 0.240 0.000 2.153 332 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 332 E C 2.068 178.941 176.600 0.455 0.000 0.988 332 E CA 1.662 58.253 56.400 0.317 0.000 0.811 332 E CB 0.148 29.966 29.700 0.196 0.000 0.746 332 E HN 0.554 nan 8.360 nan 0.000 0.466 333 S N -1.006 114.868 115.700 0.290 0.000 2.511 333 S HA -0.020 4.450 4.470 -0.000 0.000 0.214 333 S C 2.270 176.934 174.600 0.105 0.000 0.997 333 S CA 0.307 58.626 58.200 0.198 0.000 0.908 333 S CB -0.450 62.841 63.200 0.151 0.000 0.803 333 S HN 0.427 nan 8.310 nan 0.000 0.504 334 C N 0.763 120.157 119.300 0.157 0.000 2.791 334 C HA 0.359 4.819 4.460 -0.000 0.000 0.288 334 C C 2.613 177.646 174.990 0.072 0.000 1.271 334 C CA -0.185 58.888 59.018 0.092 0.000 1.726 334 C CB -1.721 26.103 27.740 0.140 0.000 2.145 334 C HN 0.786 nan 8.230 nan 0.000 0.572 335 W N 2.446 123.805 121.300 0.098 0.000 2.277 335 W HA -0.354 4.306 4.660 -0.000 0.000 0.327 335 W C 2.033 178.596 176.519 0.074 0.000 1.284 335 W CA 2.024 59.419 57.345 0.083 0.000 1.277 335 W CB -1.524 27.988 29.460 0.086 0.000 1.141 335 W HN 0.357 nan 8.180 nan 0.000 0.482 336 M N 2.052 121.171 119.600 -0.803 0.000 2.117 336 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 336 M C 2.147 178.302 176.300 -0.242 0.000 1.065 336 M CA 2.321 57.192 55.300 -0.716 0.000 1.114 336 M CB -0.727 31.246 32.600 -1.045 0.000 1.361 336 M HN 0.133 nan 8.290 nan 0.000 0.408 337 E N -1.096 118.996 120.200 -0.181 0.000 2.077 337 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 337 E C 1.926 178.511 176.600 -0.025 0.000 0.989 337 E CA 1.616 57.978 56.400 -0.063 0.000 0.800 337 E CB -0.334 29.349 29.700 -0.028 0.000 0.746 337 E HN 0.373 nan 8.360 nan 0.000 0.452 338 V N 1.601 121.506 119.914 -0.016 0.000 2.515 338 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 338 V C 2.223 178.282 176.094 -0.057 0.000 1.058 338 V CA 1.228 63.491 62.300 -0.061 0.000 1.064 338 V CB -0.377 31.401 31.823 -0.074 0.000 0.675 338 V HN 0.274 nan 8.190 nan 0.000 0.461 339 L N -1.173 120.063 121.223 0.022 0.000 2.056 339 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 339 L C 2.485 179.382 176.870 0.045 0.000 1.078 339 L CA 1.705 56.585 54.840 0.066 0.000 0.749 339 L CB -0.383 41.776 42.059 0.167 0.000 0.901 339 L HN 0.317 nan 8.230 nan 0.000 0.433 340 M N -1.444 118.174 119.600 0.030 0.000 2.254 340 M HA -0.206 4.274 4.480 -0.000 0.000 0.265 340 M C 2.238 178.551 176.300 0.022 0.000 1.066 340 M CA 1.405 56.720 55.300 0.025 0.000 1.123 340 M CB -0.193 32.425 32.600 0.030 0.000 1.388 340 M HN 0.221 nan 8.290 nan 0.000 0.425 341 M N 0.586 120.197 119.600 0.019 0.000 2.175 341 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 341 M C 1.978 178.331 176.300 0.087 0.000 1.063 341 M CA 1.723 57.043 55.300 0.032 0.000 1.119 341 M CB -0.898 31.688 32.600 -0.023 0.000 1.377 341 M HN 0.212 nan 8.290 nan 0.000 0.415 342 G N -0.001 108.830 108.800 0.051 0.000 2.421 342 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.216 342 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.216 342 G C 1.441 176.354 174.900 0.020 0.000 1.171 342 G CA 1.058 46.207 45.100 0.081 0.000 0.775 342 G HN 0.495 nan 8.290 nan 0.000 0.543 343 L N 0.464 121.662 121.223 -0.042 0.000 2.012 343 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 343 L C 2.891 179.651 176.870 -0.183 0.000 1.073 343 L CA 1.851 56.587 54.840 -0.173 0.000 0.748 343 L CB -0.329 41.572 42.059 -0.264 0.000 0.891 343 L HN 0.248 nan 8.230 nan 0.000 0.431 344 M N -1.922 117.622 119.600 -0.093 0.000 2.086 344 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 344 M C 2.253 178.506 176.300 -0.080 0.000 1.067 344 M CA 2.294 57.559 55.300 -0.058 0.000 1.116 344 M CB -0.886 31.745 32.600 0.052 0.000 1.348 344 M HN 0.598 nan 8.290 nan 0.000 0.407 345 W N 2.834 123.946 121.300 -0.313 0.000 2.363 345 W HA -0.205 4.455 4.660 -0.000 0.000 0.296 345 W C 1.931 178.206 176.519 -0.408 0.000 1.212 345 W CA 1.606 58.647 57.345 -0.507 0.000 1.260 345 W CB -0.173 28.683 29.460 -1.006 0.000 1.131 345 W HN 0.261 nan 8.180 nan 0.000 0.530 346 R N -0.184 120.092 120.500 -0.374 0.000 2.313 346 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 346 R C 1.489 177.616 176.300 -0.287 0.000 0.958 346 R CA 0.999 56.853 56.100 -0.410 0.000 1.047 346 R CB -0.400 29.772 30.300 -0.213 0.000 0.955 346 R HN -0.101 nan 8.270 nan 0.000 0.481 347 S N 0.700 116.245 115.700 -0.257 0.000 2.539 347 S HA 0.178 4.648 4.470 -0.000 0.000 0.221 347 S C 1.440 175.941 174.600 -0.166 0.000 0.987 347 S CA -0.463 57.632 58.200 -0.175 0.000 0.929 347 S CB 0.115 63.188 63.200 -0.212 0.000 0.832 347 S HN 0.253 nan 8.310 nan 0.000 0.492 348 I N 1.959 122.373 120.570 -0.260 0.000 2.315 348 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 348 I C 0.839 176.798 176.117 -0.264 0.000 1.125 348 I CA 1.439 62.594 61.300 -0.241 0.000 1.392 348 I CB 0.123 37.924 38.000 -0.332 0.000 1.065 348 I HN 0.158 nan 8.210 nan 0.000 0.424 349 D N -0.795 119.378 120.400 -0.380 0.000 2.349 349 D HA 0.077 4.717 4.640 -0.000 0.000 0.214 349 D C -0.018 175.874 176.300 -0.679 0.000 1.063 349 D CA 0.440 54.134 54.000 -0.509 0.000 0.847 349 D CB 0.107 40.542 40.800 -0.608 0.000 0.933 349 D HN 0.447 nan 8.370 nan 0.000 0.513 350 H N 1.391 120.376 119.070 -0.142 0.000 2.541 350 H HA 0.220 4.776 4.556 -0.000 0.000 0.246 350 H C -2.259 173.012 175.328 -0.096 0.000 1.341 350 H CA -1.569 54.412 56.048 -0.112 0.000 1.469 350 H CB 1.095 30.786 29.762 -0.118 0.000 1.472 350 H HN 0.000 nan 8.280 nan 0.000 0.503 351 P HA -0.008 nan 4.420 nan 0.000 0.266 351 P C 1.147 178.447 177.300 0.001 0.000 1.195 351 P CA 1.019 64.109 63.100 -0.015 0.000 0.768 351 P CB 1.022 32.707 31.700 -0.025 0.000 0.838 352 G N 1.639 110.434 108.800 -0.009 0.000 2.205 352 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.261 352 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.261 352 G C 0.071 174.965 174.900 -0.010 0.000 0.980 352 G CA 0.271 45.371 45.100 0.001 0.000 0.632 352 G HN 0.626 nan 8.290 nan 0.000 0.533 353 K N -0.717 119.663 120.400 -0.034 0.000 2.400 353 K HA 0.813 5.133 4.320 -0.000 0.000 0.246 353 K C -0.759 175.748 176.600 -0.155 0.000 0.995 353 K CA -0.966 55.279 56.287 -0.070 0.000 0.840 353 K CB 2.055 34.518 32.500 -0.061 0.000 1.293 353 K HN 0.080 nan 8.250 nan 0.000 0.445 354 L N 2.648 123.735 121.223 -0.226 0.000 2.427 354 L HA 0.353 4.693 4.340 -0.000 0.000 0.264 354 L C -0.903 175.732 176.870 -0.391 0.000 0.989 354 L CA -0.815 53.766 54.840 -0.432 0.000 0.865 354 L CB 1.127 42.734 42.059 -0.752 0.000 1.209 354 L HN 0.456 nan 8.230 nan 0.000 0.430 355 I N 3.174 123.559 120.570 -0.308 0.000 2.349 355 I HA 0.014 4.184 4.170 -0.000 0.000 0.302 355 I C 0.885 176.877 176.117 -0.208 0.000 1.180 355 I CA 0.542 61.725 61.300 -0.196 0.000 1.405 355 I CB -0.417 37.489 38.000 -0.157 0.000 1.474 355 I HN 0.425 nan 8.210 nan 0.000 0.632 356 F N 3.593 123.501 119.950 -0.069 0.000 2.128 356 F HA 0.149 4.676 4.527 -0.000 0.000 0.295 356 F C 1.479 177.275 175.800 -0.008 0.000 1.100 356 F CA 1.103 59.080 58.000 -0.037 0.000 1.260 356 F CB -0.035 38.950 39.000 -0.024 0.000 1.009 356 F HN 0.459 nan 8.300 nan 0.000 0.476 357 A N -1.766 121.162 122.820 0.180 0.000 2.609 357 A HA 0.518 4.838 4.320 -0.000 0.000 0.291 357 A C -2.131 175.477 177.584 0.041 0.000 1.096 357 A CA -1.023 51.079 52.037 0.109 0.000 0.684 357 A CB 0.254 19.322 19.000 0.113 0.000 1.282 357 A HN -0.120 nan 8.150 nan 0.000 0.412 358 P HA -0.081 nan 4.420 nan 0.000 0.224 358 P C 0.005 177.275 177.300 -0.049 0.000 1.142 358 P CA 1.822 64.875 63.100 -0.077 0.000 0.778 358 P CB 0.307 31.907 31.700 -0.165 0.000 0.764 359 D N -1.572 118.821 120.400 -0.012 0.000 2.740 359 D HA 0.166 4.806 4.640 -0.000 0.000 0.301 359 D C -0.961 175.347 176.300 0.013 0.000 1.408 359 D CA -0.215 53.780 54.000 -0.009 0.000 0.808 359 D CB -0.135 40.659 40.800 -0.010 0.000 1.128 359 D HN -0.143 nan 8.370 nan 0.000 0.465 360 L N 1.154 122.399 121.223 0.037 0.000 2.492 360 L HA 0.399 4.739 4.340 -0.000 0.000 0.259 360 L C -1.834 175.110 176.870 0.123 0.000 1.229 360 L CA -0.633 54.251 54.840 0.073 0.000 0.903 360 L CB 1.252 43.361 42.059 0.084 0.000 1.114 360 L HN -0.212 nan 8.230 nan 0.000 0.494 361 V N 4.973 124.930 119.914 0.071 0.000 2.384 361 V HA 0.541 4.661 4.120 -0.000 0.000 0.287 361 V C -0.059 176.085 176.094 0.083 0.000 1.020 361 V CA -0.439 61.891 62.300 0.050 0.000 0.850 361 V CB 1.717 33.519 31.823 -0.035 0.000 0.987 361 V HN 0.460 nan 8.190 nan 0.000 0.436 362 L N 4.933 126.238 121.223 0.137 0.000 2.341 362 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 362 L C -0.453 176.476 176.870 0.097 0.000 1.005 362 L CA -0.748 54.191 54.840 0.164 0.000 0.818 362 L CB 2.030 44.281 42.059 0.320 0.000 1.259 362 L HN 0.727 nan 8.230 nan 0.000 0.418 363 D N 0.769 121.232 120.400 0.106 0.000 2.332 363 D HA 0.243 4.883 4.640 -0.000 0.000 0.252 363 D C 0.969 177.372 176.300 0.172 0.000 1.050 363 D CA -0.893 53.156 54.000 0.081 0.000 0.970 363 D CB 1.084 41.915 40.800 0.051 0.000 1.141 363 D HN 0.387 nan 8.370 nan 0.000 0.485 364 R N 0.509 121.100 120.500 0.153 0.000 2.162 364 R HA -0.285 4.054 4.340 -0.000 0.000 0.245 364 R C 0.770 177.202 176.300 0.219 0.000 1.129 364 R CA 2.344 58.585 56.100 0.235 0.000 0.940 364 R CB -0.541 29.841 30.300 0.137 0.000 0.875 364 R HN 0.586 nan 8.270 nan 0.000 0.437 365 D N 0.240 120.714 120.400 0.124 0.000 2.182 365 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 365 D C 1.594 177.934 176.300 0.067 0.000 0.986 365 D CA 1.213 55.258 54.000 0.076 0.000 0.847 365 D CB -0.291 40.539 40.800 0.051 0.000 0.942 365 D HN 0.523 nan 8.370 nan 0.000 0.467 366 E N 0.145 120.409 120.200 0.107 0.000 2.455 366 E HA -0.085 4.265 4.350 -0.000 0.000 0.202 366 E C 1.905 178.521 176.600 0.027 0.000 1.045 366 E CA 0.515 56.968 56.400 0.087 0.000 0.872 366 E CB -0.151 29.631 29.700 0.137 0.000 0.792 366 E HN 0.264 nan 8.360 nan 0.000 0.542 367 G N 0.708 109.499 108.800 -0.014 0.000 2.813 367 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.209 367 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.209 367 G C 1.200 175.960 174.900 -0.234 0.000 1.150 367 G CA -0.057 44.838 45.100 -0.342 0.000 0.785 367 G HN 0.122 nan 8.290 nan 0.000 0.535 368 K N -0.115 120.226 120.400 -0.099 0.000 2.228 368 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 368 K C 2.387 178.951 176.600 -0.060 0.000 1.051 368 K CA 0.569 56.816 56.287 -0.067 0.000 0.960 368 K CB -0.289 32.195 32.500 -0.028 0.000 0.743 368 K HN 0.276 nan 8.250 nan 0.000 0.458 369 C N 1.341 120.608 119.300 -0.057 0.000 2.359 369 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 369 C C 1.503 176.466 174.990 -0.044 0.000 1.192 369 C CA 0.279 59.273 59.018 -0.041 0.000 1.759 369 C CB -0.527 27.192 27.740 -0.035 0.000 2.038 369 C HN 0.130 nan 8.230 nan 0.000 0.448 370 V N 1.884 121.756 119.914 -0.070 0.000 2.461 370 V HA 0.170 4.290 4.120 -0.000 0.000 0.275 370 V C 0.233 176.309 176.094 -0.031 0.000 1.047 370 V CA -0.021 62.255 62.300 -0.039 0.000 0.955 370 V CB 0.785 32.583 31.823 -0.042 0.000 0.988 370 V HN 0.442 nan 8.190 nan 0.000 0.471 371 E N 2.958 123.167 120.200 0.016 0.000 2.392 371 E HA 0.353 4.703 4.350 -0.000 0.000 0.264 371 E C 1.293 177.953 176.600 0.099 0.000 1.024 371 E CA 0.941 57.356 56.400 0.024 0.000 0.903 371 E CB 0.634 30.342 29.700 0.014 0.000 0.963 371 E HN 0.982 nan 8.360 nan 0.000 0.432 372 G N 4.167 113.004 108.800 0.063 0.000 2.253 372 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 372 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 372 G C 0.783 175.694 174.900 0.018 0.000 0.998 372 G CA 0.294 45.473 45.100 0.131 0.000 0.621 372 G HN 0.532 nan 8.290 nan 0.000 0.524 373 I N 0.379 120.858 120.570 -0.153 0.000 2.703 373 I HA 0.137 4.306 4.170 -0.000 0.000 0.259 373 I C 2.607 178.482 176.117 -0.404 0.000 1.151 373 I CA 1.294 62.350 61.300 -0.406 0.000 1.470 373 I CB -0.827 36.821 38.000 -0.587 0.000 1.112 373 I HN 0.304 nan 8.210 nan 0.000 0.437 374 L N 1.431 122.486 121.223 -0.279 0.000 2.079 374 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 374 L C 2.426 179.286 176.870 -0.018 0.000 1.081 374 L CA 1.922 56.664 54.840 -0.162 0.000 0.752 374 L CB -0.746 41.264 42.059 -0.080 0.000 0.896 374 L HN 0.263 nan 8.230 nan 0.000 0.433 375 E N -0.230 119.963 120.200 -0.012 0.000 2.038 375 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 375 E C 2.245 178.889 176.600 0.074 0.000 1.000 375 E CA 2.083 58.504 56.400 0.035 0.000 0.803 375 E CB -0.257 29.461 29.700 0.029 0.000 0.750 375 E HN 0.654 nan 8.360 nan 0.000 0.448 376 I N 0.405 121.014 120.570 0.064 0.000 2.286 376 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 376 I C 2.207 178.490 176.117 0.277 0.000 1.115 376 I CA 0.712 62.089 61.300 0.127 0.000 1.392 376 I CB -0.316 37.736 38.000 0.088 0.000 1.065 376 I HN 0.126 nan 8.210 nan 0.000 0.418 377 F N 1.338 121.302 119.950 0.023 0.000 2.134 377 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 377 F C 2.340 178.157 175.800 0.029 0.000 1.097 377 F CA 1.228 59.254 58.000 0.042 0.000 1.264 377 F CB -0.921 38.108 39.000 0.049 0.000 1.001 377 F HN 0.146 nan 8.300 nan 0.000 0.479 378 D N -0.525 120.010 120.400 0.225 0.000 2.219 378 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 378 D C 2.418 178.773 176.300 0.092 0.000 0.970 378 D CA 0.954 55.029 54.000 0.125 0.000 0.851 378 D CB -0.228 40.629 40.800 0.095 0.000 0.943 378 D HN 0.276 nan 8.370 nan 0.000 0.488 379 M N -0.123 119.542 119.600 0.109 0.000 2.123 379 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 379 M C 2.323 178.669 176.300 0.077 0.000 1.069 379 M CA 0.980 56.340 55.300 0.100 0.000 1.133 379 M CB -0.203 32.473 32.600 0.126 0.000 1.356 379 M HN -0.027 nan 8.290 nan 0.000 0.415 380 L N 0.080 121.347 121.223 0.074 0.000 2.046 380 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 380 L C 2.359 179.228 176.870 -0.001 0.000 1.077 380 L CA 1.153 56.011 54.840 0.030 0.000 0.747 380 L CB -0.726 41.318 42.059 -0.026 0.000 0.896 380 L HN 0.334 nan 8.230 nan 0.000 0.432 381 L N -0.514 120.704 121.223 -0.009 0.000 2.141 381 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 381 L C 2.819 179.682 176.870 -0.011 0.000 1.094 381 L CA 0.980 55.807 54.840 -0.021 0.000 0.763 381 L CB -0.624 41.431 42.059 -0.006 0.000 0.908 381 L HN 0.246 nan 8.230 nan 0.000 0.437 382 A N -0.482 122.335 122.820 -0.005 0.000 1.897 382 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 382 A C 2.349 179.893 177.584 -0.066 0.000 1.181 382 A CA 1.956 53.972 52.037 -0.035 0.000 0.620 382 A CB -0.748 18.230 19.000 -0.037 0.000 0.821 382 A HN 0.339 nan 8.150 nan 0.000 0.443 383 T N -0.070 114.460 114.554 -0.039 0.000 2.777 383 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 383 T C 1.984 176.709 174.700 0.042 0.000 1.040 383 T CA 1.912 63.979 62.100 -0.056 0.000 1.141 383 T CB -0.551 68.355 68.868 0.063 0.000 0.868 383 T HN 0.518 nan 8.240 nan 0.000 0.444 384 T N 1.565 116.189 114.554 0.116 0.000 2.746 384 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 384 T C 2.352 177.109 174.700 0.094 0.000 1.039 384 T CA 1.293 63.493 62.100 0.168 0.000 1.142 384 T CB -0.464 68.428 68.868 0.040 0.000 0.866 384 T HN 0.284 nan 8.240 nan 0.000 0.444 385 S N 0.433 116.140 115.700 0.012 0.000 2.370 385 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 385 S C 2.199 176.781 174.600 -0.031 0.000 1.033 385 S CA 1.338 59.527 58.200 -0.019 0.000 1.011 385 S CB -0.178 62.999 63.200 -0.038 0.000 0.852 385 S HN 0.300 nan 8.310 nan 0.000 0.457 386 R N 0.045 120.494 120.500 -0.086 0.000 2.115 386 R HA 0.106 4.446 4.340 -0.000 0.000 0.226 386 R C 1.655 177.882 176.300 -0.122 0.000 1.100 386 R CA 1.408 57.414 56.100 -0.157 0.000 0.980 386 R CB -0.798 29.323 30.300 -0.298 0.000 0.875 386 R HN 0.401 nan 8.270 nan 0.000 0.445 387 F N 0.253 120.202 119.950 -0.002 0.000 2.234 387 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 387 F C 2.405 178.218 175.800 0.021 0.000 1.087 387 F CA 1.363 59.383 58.000 0.033 0.000 1.340 387 F CB -0.346 38.697 39.000 0.072 0.000 1.031 387 F HN 0.049 nan 8.300 nan 0.000 0.500 388 R N 0.504 121.101 120.500 0.162 0.000 2.075 388 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 388 R C 2.067 178.388 176.300 0.035 0.000 1.126 388 R CA 1.427 57.563 56.100 0.059 0.000 0.963 388 R CB -0.122 30.176 30.300 -0.004 0.000 0.858 388 R HN 0.090 nan 8.270 nan 0.000 0.435 389 E N 0.739 120.949 120.200 0.016 0.000 2.110 389 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 389 E C 1.953 178.561 176.600 0.012 0.000 0.988 389 E CA 0.980 57.378 56.400 -0.003 0.000 0.804 389 E CB -0.080 29.603 29.700 -0.029 0.000 0.745 389 E HN 0.446 nan 8.360 nan 0.000 0.458 390 L N 0.399 121.644 121.223 0.037 0.000 2.554 390 L HA 0.036 4.376 4.340 -0.000 0.000 0.226 390 L C 0.274 177.191 176.870 0.079 0.000 1.137 390 L CA 0.154 55.026 54.840 0.053 0.000 0.863 390 L CB -0.212 41.890 42.059 0.072 0.000 0.985 390 L HN -0.003 nan 8.230 nan 0.000 0.451 391 K N 1.092 121.544 120.400 0.086 0.000 3.393 391 K HA -0.191 4.129 4.320 -0.000 0.000 0.272 391 K C -0.212 176.467 176.600 0.133 0.000 1.004 391 K CA 0.112 56.450 56.287 0.085 0.000 0.764 391 K CB -1.517 31.012 32.500 0.049 0.000 1.373 391 K HN 0.083 nan 8.250 nan 0.000 0.458 392 L N 1.872 123.219 121.223 0.206 0.000 2.540 392 L HA -0.049 4.291 4.340 -0.000 0.000 0.276 392 L C 0.658 177.678 176.870 0.251 0.000 1.212 392 L CA 0.993 55.978 54.840 0.243 0.000 0.893 392 L CB 0.543 42.788 42.059 0.310 0.000 1.138 392 L HN 0.131 nan 8.230 nan 0.000 0.491 393 Q N 3.136 123.035 119.800 0.165 0.000 2.260 393 Q HA 0.096 4.436 4.340 -0.000 0.000 0.238 393 Q C 0.903 176.986 176.000 0.138 0.000 0.948 393 Q CA -0.353 55.555 55.803 0.176 0.000 0.895 393 Q CB 0.757 29.555 28.738 0.100 0.000 1.218 393 Q HN 0.655 nan 8.270 nan 0.000 0.470 394 H N 1.501 120.665 119.070 0.157 0.000 2.387 394 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 394 H C 1.174 176.469 175.328 -0.055 0.000 1.090 394 H CA 1.696 57.774 56.048 0.050 0.000 1.332 394 H CB 0.658 30.552 29.762 0.220 0.000 1.386 394 H HN 0.457 nan 8.280 nan 0.000 0.516 395 K N 0.309 120.798 120.400 0.149 0.000 2.062 395 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 395 K C 2.278 178.885 176.600 0.012 0.000 1.051 395 K CA 1.301 57.635 56.287 0.078 0.000 0.941 395 K CB 0.138 32.673 32.500 0.059 0.000 0.719 395 K HN 0.401 nan 8.250 nan 0.000 0.440 396 E N -0.084 120.113 120.200 -0.005 0.000 2.031 396 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 396 E C 1.891 178.421 176.600 -0.117 0.000 0.994 396 E CA 1.450 57.834 56.400 -0.026 0.000 0.800 396 E CB -0.278 29.430 29.700 0.014 0.000 0.752 396 E HN 0.325 nan 8.360 nan 0.000 0.447 397 Y N 1.688 121.766 120.300 -0.371 0.000 2.193 397 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 397 Y C 1.853 177.490 175.900 -0.438 0.000 1.166 397 Y CA 1.431 59.159 58.100 -0.621 0.000 1.181 397 Y CB -0.255 37.334 38.460 -1.453 0.000 0.976 397 Y HN -0.038 nan 8.280 nan 0.000 0.520 398 L N -1.289 119.642 121.223 -0.486 0.000 2.093 398 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 398 L C 2.608 179.340 176.870 -0.229 0.000 1.085 398 L CA 1.286 55.900 54.840 -0.376 0.000 0.755 398 L CB -0.795 41.219 42.059 -0.075 0.000 0.904 398 L HN 0.363 nan 8.230 nan 0.000 0.435 399 C N -1.345 117.872 119.300 -0.139 0.000 2.476 399 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 399 C C 2.812 177.755 174.990 -0.078 0.000 1.274 399 C CA 0.160 59.142 59.018 -0.060 0.000 1.713 399 C CB -0.300 27.440 27.740 -0.000 0.000 2.039 399 C HN 0.311 nan 8.230 nan 0.000 0.484 400 V N 1.249 121.087 119.914 -0.127 0.000 2.282 400 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 400 V C 2.537 178.561 176.094 -0.117 0.000 1.057 400 V CA 2.297 64.540 62.300 -0.096 0.000 1.032 400 V CB -0.638 31.127 31.823 -0.098 0.000 0.645 400 V HN 0.579 nan 8.190 nan 0.000 0.447 401 K N -0.209 120.030 120.400 -0.268 0.000 2.097 401 K HA -0.165 4.154 4.320 -0.000 0.000 0.206 401 K C 2.161 178.829 176.600 0.114 0.000 1.049 401 K CA 1.473 57.640 56.287 -0.201 0.000 0.933 401 K CB -0.318 31.869 32.500 -0.522 0.000 0.717 401 K HN 0.455 nan 8.250 nan 0.000 0.442 402 A N 0.954 123.852 122.820 0.130 0.000 1.902 402 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 402 A C 2.096 179.722 177.584 0.070 0.000 1.181 402 A CA 1.595 53.711 52.037 0.131 0.000 0.623 402 A CB -0.435 18.571 19.000 0.010 0.000 0.818 402 A HN 0.320 nan 8.150 nan 0.000 0.443 403 M N -0.691 118.934 119.600 0.041 0.000 2.117 403 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 403 M C 2.076 178.409 176.300 0.056 0.000 1.065 403 M CA 1.458 56.781 55.300 0.039 0.000 1.114 403 M CB -0.552 32.066 32.600 0.029 0.000 1.361 403 M HN 0.391 nan 8.290 nan 0.000 0.408 404 I N 0.220 120.827 120.570 0.061 0.000 2.208 404 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 404 I C 2.444 178.617 176.117 0.094 0.000 1.097 404 I CA 1.037 62.377 61.300 0.067 0.000 1.363 404 I CB -0.399 37.631 38.000 0.050 0.000 1.051 404 I HN 0.294 nan 8.210 nan 0.000 0.413 405 L N 0.945 122.251 121.223 0.139 0.000 2.005 405 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 405 L C 2.232 179.164 176.870 0.103 0.000 1.072 405 L CA 1.845 56.770 54.840 0.142 0.000 0.744 405 L CB -0.571 41.575 42.059 0.145 0.000 0.895 405 L HN 0.106 nan 8.230 nan 0.000 0.433 406 L N -0.075 121.195 121.223 0.079 0.000 2.353 406 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 406 L C 1.487 178.399 176.870 0.069 0.000 1.133 406 L CA 1.234 56.123 54.840 0.082 0.000 0.798 406 L CB -0.687 41.407 42.059 0.060 0.000 0.922 406 L HN 0.464 nan 8.230 nan 0.000 0.445 407 N N -0.859 117.878 118.700 0.061 0.000 2.187 407 N HA -0.049 4.691 4.740 -0.000 0.000 0.212 407 N C 1.697 177.235 175.510 0.047 0.000 1.152 407 N CA 0.575 53.652 53.050 0.044 0.000 0.872 407 N CB 0.294 38.802 38.487 0.034 0.000 1.025 407 N HN 0.156 nan 8.380 nan 0.000 0.514 408 S N -1.837 113.904 115.700 0.067 0.000 2.382 408 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 408 S C 0.897 175.539 174.600 0.070 0.000 1.027 408 S CA 0.332 58.574 58.200 0.069 0.000 0.991 408 S CB -0.251 63.005 63.200 0.093 0.000 0.823 408 S HN 0.142 nan 8.310 nan 0.000 0.469 409 S N -0.271 115.477 115.700 0.080 0.000 2.502 409 S HA 0.586 5.056 4.470 -0.000 0.000 0.304 409 S C 0.400 175.023 174.600 0.039 0.000 1.097 409 S CA -0.817 57.441 58.200 0.097 0.000 1.045 409 S CB 1.290 64.589 63.200 0.165 0.000 1.019 409 S HN 0.198 nan 8.310 nan 0.000 0.481 410 M N 4.134 123.690 119.600 -0.074 0.000 2.193 410 M HA 0.112 4.592 4.480 -0.000 0.000 0.265 410 M C 1.029 177.253 176.300 -0.127 0.000 1.071 410 M CA 1.433 56.637 55.300 -0.159 0.000 1.140 410 M CB -1.475 30.943 32.600 -0.303 0.000 1.369 410 M HN 0.901 nan 8.290 nan 0.000 0.423 411 Y N 1.349 121.673 120.300 0.040 0.000 2.002 411 Y HA -0.241 4.308 4.550 -0.000 0.000 0.268 411 Y C -0.462 175.477 175.900 0.064 0.000 1.177 411 Y CA 2.223 60.356 58.100 0.055 0.000 1.111 411 Y CB -2.822 35.680 38.460 0.070 0.000 0.952 411 Y HN 0.290 nan 8.280 nan 0.000 0.491 412 P HA -0.143 nan 4.420 nan 0.000 0.240 412 P C 0.768 178.128 177.300 0.099 0.000 1.186 412 P CA 1.347 64.542 63.100 0.158 0.000 0.755 412 P CB 0.065 31.826 31.700 0.102 0.000 0.870 413 L N -1.035 120.232 121.223 0.074 0.000 2.878 413 L HA 0.205 4.544 4.340 -0.000 0.000 0.253 413 L C 0.628 177.511 176.870 0.021 0.000 1.135 413 L CA -0.056 54.802 54.840 0.030 0.000 0.943 413 L CB 0.915 42.977 42.059 0.005 0.000 1.307 413 L HN -0.154 nan 8.230 nan 0.000 0.545 423 S N 1.723 117.444 115.700 0.035 0.000 2.356 423 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 423 S C 2.406 177.003 174.600 -0.004 0.000 1.032 423 S CA 2.426 60.639 58.200 0.022 0.000 1.005 423 S CB -0.626 62.588 63.200 0.023 0.000 0.867 423 S HN 0.811 nan 8.310 nan 0.000 0.449 424 R N 1.230 121.735 120.500 0.009 0.000 2.133 424 R HA -0.163 4.177 4.340 -0.000 0.000 0.245 424 R C 2.225 178.565 176.300 0.066 0.000 1.137 424 R CA 2.366 58.472 56.100 0.009 0.000 0.947 424 R CB -1.641 28.726 30.300 0.111 0.000 0.865 424 R HN 0.702 nan 8.270 nan 0.000 0.437 425 K N -0.315 120.154 120.400 0.115 0.000 2.032 425 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 425 K C 2.296 178.938 176.600 0.071 0.000 1.048 425 K CA 1.462 57.823 56.287 0.124 0.000 0.927 425 K CB -0.390 32.145 32.500 0.058 0.000 0.712 425 K HN 0.268 nan 8.250 nan 0.000 0.441 426 L N 1.124 122.363 121.223 0.026 0.000 2.046 426 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 426 L C 2.225 179.094 176.870 -0.003 0.000 1.077 426 L CA 1.875 56.727 54.840 0.020 0.000 0.747 426 L CB -0.678 41.394 42.059 0.021 0.000 0.896 426 L HN 0.144 nan 8.230 nan 0.000 0.432 427 A N -1.318 121.460 122.820 -0.070 0.000 1.883 427 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 427 A C 2.213 179.718 177.584 -0.131 0.000 1.186 427 A CA 1.826 53.781 52.037 -0.137 0.000 0.624 427 A CB -1.018 17.836 19.000 -0.243 0.000 0.822 427 A HN 0.675 nan 8.150 nan 0.000 0.444 428 H N -0.589 118.486 119.070 0.008 0.000 2.352 428 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 428 H C 2.154 177.485 175.328 0.005 0.000 1.097 428 H CA 1.570 57.620 56.048 0.004 0.000 1.311 428 H CB -0.507 29.254 29.762 -0.001 0.000 1.377 428 H HN 0.415 nan 8.280 nan 0.000 0.504 429 L N -0.001 121.290 121.223 0.114 0.000 2.017 429 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 429 L C 2.527 179.425 176.870 0.047 0.000 1.073 429 L CA 0.632 55.513 54.840 0.069 0.000 0.745 429 L CB -0.228 41.868 42.059 0.063 0.000 0.894 429 L HN 0.153 nan 8.230 nan 0.000 0.432 430 L N 0.102 121.346 121.223 0.036 0.000 2.079 430 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 430 L C 2.230 179.117 176.870 0.027 0.000 1.081 430 L CA 1.746 56.602 54.840 0.027 0.000 0.752 430 L CB -0.994 41.075 42.059 0.016 0.000 0.896 430 L HN 0.306 nan 8.230 nan 0.000 0.433 431 N N -0.240 118.478 118.700 0.029 0.000 2.188 431 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 431 N C 1.808 177.344 175.510 0.043 0.000 1.018 431 N CA 1.351 54.423 53.050 0.037 0.000 0.858 431 N CB -0.231 38.285 38.487 0.047 0.000 0.989 431 N HN 0.475 nan 8.380 nan 0.000 0.426 432 A N 0.994 123.841 122.820 0.045 0.000 1.883 432 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 432 A C 2.515 180.115 177.584 0.027 0.000 1.186 432 A CA 1.439 53.494 52.037 0.030 0.000 0.624 432 A CB -0.858 18.155 19.000 0.022 0.000 0.822 432 A HN 0.100 nan 8.150 nan 0.000 0.444 433 V N -0.199 119.731 119.914 0.027 0.000 2.407 433 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 433 V C 2.709 178.830 176.094 0.046 0.000 1.055 433 V CA 2.416 64.733 62.300 0.029 0.000 1.049 433 V CB -1.294 30.540 31.823 0.018 0.000 0.662 433 V HN 0.618 nan 8.190 nan 0.000 0.455 434 T N -0.603 113.977 114.554 0.044 0.000 2.708 434 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 434 T C 1.740 176.482 174.700 0.071 0.000 1.037 434 T CA 1.619 63.749 62.100 0.051 0.000 1.146 434 T CB -0.385 68.507 68.868 0.041 0.000 0.865 434 T HN 0.453 nan 8.240 nan 0.000 0.435 435 D N 1.181 121.622 120.400 0.068 0.000 2.133 435 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 435 D C 2.369 178.758 176.300 0.149 0.000 0.997 435 D CA 1.357 55.410 54.000 0.089 0.000 0.840 435 D CB -0.376 40.458 40.800 0.056 0.000 0.947 435 D HN 0.386 nan 8.370 nan 0.000 0.452 436 A N 0.930 123.828 122.820 0.129 0.000 1.865 436 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 436 A C 2.219 179.965 177.584 0.269 0.000 1.191 436 A CA 1.403 53.566 52.037 0.209 0.000 0.623 436 A CB -0.875 18.199 19.000 0.124 0.000 0.826 436 A HN 0.276 nan 8.150 nan 0.000 0.444 437 L N -0.035 121.278 121.223 0.150 0.000 2.012 437 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 437 L C 2.378 179.306 176.870 0.096 0.000 1.073 437 L CA 2.076 56.978 54.840 0.104 0.000 0.748 437 L CB -0.645 41.453 42.059 0.065 0.000 0.891 437 L HN 0.146 nan 8.230 nan 0.000 0.431 438 V N -1.090 118.890 119.914 0.110 0.000 2.407 438 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 438 V C 2.141 178.303 176.094 0.113 0.000 1.055 438 V CA 1.983 64.338 62.300 0.092 0.000 1.049 438 V CB -0.937 30.943 31.823 0.094 0.000 0.662 438 V HN 0.812 nan 8.190 nan 0.000 0.455 439 W N 0.421 121.728 121.300 0.011 0.000 2.378 439 W HA -0.164 4.496 4.660 -0.000 0.000 0.313 439 W C 2.274 178.801 176.519 0.013 0.000 1.197 439 W CA 1.865 59.216 57.345 0.010 0.000 1.304 439 W CB -0.701 28.764 29.460 0.008 0.000 1.148 439 W HN 0.024 nan 8.180 nan 0.000 0.494 440 V N 1.713 121.507 119.914 -0.200 0.000 2.282 440 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 440 V C 2.337 178.239 176.094 -0.321 0.000 1.057 440 V CA 2.455 64.507 62.300 -0.413 0.000 1.032 440 V CB -0.929 30.839 31.823 -0.091 0.000 0.645 440 V HN 0.257 nan 8.190 nan 0.000 0.447 441 I N -0.069 120.408 120.570 -0.155 0.000 2.315 441 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 441 I C 2.618 178.655 176.117 -0.132 0.000 1.117 441 I CA 1.254 62.491 61.300 -0.105 0.000 1.404 441 I CB -0.607 37.370 38.000 -0.037 0.000 1.071 441 I HN 0.303 nan 8.210 nan 0.000 0.419 442 A N 2.056 124.782 122.820 -0.157 0.000 1.865 442 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 442 A C 2.179 179.656 177.584 -0.179 0.000 1.191 442 A CA 2.121 54.078 52.037 -0.133 0.000 0.623 442 A CB -0.700 18.247 19.000 -0.089 0.000 0.826 442 A HN 0.566 nan 8.150 nan 0.000 0.444 443 K N 0.085 120.287 120.400 -0.330 0.000 2.616 443 K HA 0.051 4.371 4.320 -0.000 0.000 0.192 443 K C 1.387 177.876 176.600 -0.185 0.000 1.031 443 K CA 1.135 57.257 56.287 -0.275 0.000 1.004 443 K CB -0.255 31.989 32.500 -0.428 0.000 0.810 443 K HN 0.259 nan 8.250 nan 0.000 0.497 444 S N 0.346 115.954 115.700 -0.153 0.000 2.489 444 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 444 S C 1.484 176.046 174.600 -0.064 0.000 0.995 444 S CA 0.817 58.959 58.200 -0.096 0.000 0.934 444 S CB -0.526 62.628 63.200 -0.076 0.000 0.771 444 S HN 0.756 nan 8.310 nan 0.000 0.522 445 G N 1.212 109.974 108.800 -0.063 0.000 2.184 445 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 445 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 445 G C 0.267 175.150 174.900 -0.027 0.000 0.975 445 G CA 0.536 45.612 45.100 -0.039 0.000 0.642 445 G HN 0.898 nan 8.290 nan 0.000 0.536 446 I N -0.163 120.390 120.570 -0.029 0.000 2.886 446 I HA 0.690 4.859 4.170 -0.000 0.000 0.299 446 I C 1.102 177.210 176.117 -0.014 0.000 1.044 446 I CA -0.301 60.988 61.300 -0.019 0.000 1.310 446 I CB 0.928 38.917 38.000 -0.017 0.000 1.441 446 I HN 0.384 nan 8.210 nan 0.000 0.578 447 S N 2.769 118.463 115.700 -0.009 0.000 2.587 447 S HA 0.079 4.549 4.470 -0.000 0.000 0.260 447 S C 0.965 175.562 174.600 -0.004 0.000 1.353 447 S CA -0.007 58.190 58.200 -0.005 0.000 0.995 447 S CB 1.060 64.258 63.200 -0.003 0.000 0.912 447 S HN 0.738 nan 8.310 nan 0.000 0.568 448 S N 0.327 116.027 115.700 -0.001 0.000 2.428 448 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 448 S C 1.911 176.512 174.600 0.003 0.000 1.014 448 S CA 0.793 58.995 58.200 0.002 0.000 0.957 448 S CB -0.427 62.776 63.200 0.005 0.000 0.784 448 S HN 0.745 nan 8.310 nan 0.000 0.499 449 Q N 1.160 120.961 119.800 0.001 0.000 2.123 449 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 449 Q C 1.899 177.899 176.000 0.001 0.000 0.966 449 Q CA 1.205 57.009 55.803 0.002 0.000 0.845 449 Q CB -0.110 28.629 28.738 0.001 0.000 0.907 449 Q HN 0.630 nan 8.270 nan 0.000 0.439 450 Q N -0.242 119.558 119.800 -0.001 0.000 2.123 450 Q HA -0.143 4.197 4.340 -0.000 0.000 0.199 450 Q C 2.157 178.156 176.000 -0.001 0.000 0.966 450 Q CA 1.059 56.861 55.803 -0.002 0.000 0.845 450 Q CB 0.028 28.764 28.738 -0.004 0.000 0.907 450 Q HN 0.437 nan 8.270 nan 0.000 0.439 451 Q N 0.045 119.844 119.800 -0.002 0.000 2.061 451 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 451 Q C 2.245 178.248 176.000 0.006 0.000 0.984 451 Q CA 1.568 57.370 55.803 -0.001 0.000 0.846 451 Q CB -0.040 28.697 28.738 -0.002 0.000 0.902 451 Q HN 0.220 nan 8.270 nan 0.000 0.421 452 S N 0.314 116.018 115.700 0.007 0.000 2.383 452 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 452 S C 1.793 176.399 174.600 0.009 0.000 1.026 452 S CA 1.073 59.279 58.200 0.010 0.000 0.981 452 S CB -0.102 63.103 63.200 0.008 0.000 0.818 452 S HN 0.225 nan 8.310 nan 0.000 0.472 453 M N 1.186 120.790 119.600 0.006 0.000 2.132 453 M HA 0.056 4.536 4.480 -0.000 0.000 0.263 453 M C 2.038 178.343 176.300 0.008 0.000 1.065 453 M CA 1.280 56.583 55.300 0.005 0.000 1.122 453 M CB -0.225 32.376 32.600 0.002 0.000 1.365 453 M HN 0.096 nan 8.290 nan 0.000 0.411 454 R N -0.421 120.085 120.500 0.010 0.000 2.096 454 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 454 R C 2.016 178.331 176.300 0.025 0.000 1.127 454 R CA 1.414 57.524 56.100 0.017 0.000 0.968 454 R CB -0.475 29.833 30.300 0.015 0.000 0.861 454 R HN 0.350 nan 8.270 nan 0.000 0.440 455 L N 0.667 121.903 121.223 0.023 0.000 1.994 455 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 455 L C 2.240 179.128 176.870 0.029 0.000 1.071 455 L CA 2.302 57.160 54.840 0.029 0.000 0.745 455 L CB -0.930 41.145 42.059 0.026 0.000 0.892 455 L HN 0.224 nan 8.230 nan 0.000 0.431 456 A N -0.556 122.276 122.820 0.020 0.000 1.908 456 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 456 A C 2.144 179.738 177.584 0.016 0.000 1.181 456 A CA 2.205 54.251 52.037 0.016 0.000 0.627 456 A CB -1.093 17.912 19.000 0.009 0.000 0.818 456 A HN 0.730 nan 8.150 nan 0.000 0.445 457 N N -0.669 118.040 118.700 0.014 0.000 2.166 457 N HA -0.118 4.621 4.740 -0.000 0.000 0.186 457 N C 1.455 176.973 175.510 0.012 0.000 1.019 457 N CA 1.029 54.082 53.050 0.004 0.000 0.856 457 N CB -0.149 38.337 38.487 -0.002 0.000 0.993 457 N HN 0.260 nan 8.380 nan 0.000 0.426 458 L N 1.184 122.435 121.223 0.046 0.000 2.027 458 L HA -0.045 4.294 4.340 -0.000 0.000 0.206 458 L C 2.057 178.985 176.870 0.096 0.000 1.074 458 L CA 1.275 56.174 54.840 0.098 0.000 0.745 458 L CB -0.989 41.141 42.059 0.119 0.000 0.898 458 L HN 0.234 nan 8.230 nan 0.000 0.433 459 L N -1.704 119.559 121.223 0.066 0.000 2.083 459 L HA -0.248 4.091 4.340 -0.000 0.000 0.209 459 L C 2.531 179.428 176.870 0.045 0.000 1.083 459 L CA 1.209 56.083 54.840 0.057 0.000 0.752 459 L CB -0.501 41.580 42.059 0.037 0.000 0.899 459 L HN 0.300 nan 8.230 nan 0.000 0.433 460 M N -0.567 119.051 119.600 0.031 0.000 2.279 460 M HA -0.204 4.275 4.480 -0.000 0.000 0.264 460 M C 2.226 178.563 176.300 0.062 0.000 1.062 460 M CA 1.509 56.823 55.300 0.023 0.000 1.099 460 M CB -0.279 32.335 32.600 0.025 0.000 1.394 460 M HN 0.282 nan 8.290 nan 0.000 0.426 461 L N 0.087 121.345 121.223 0.059 0.000 2.265 461 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 461 L C 2.212 179.166 176.870 0.140 0.000 1.117 461 L CA 0.682 55.558 54.840 0.060 0.000 0.782 461 L CB -0.459 41.464 42.059 -0.227 0.000 0.914 461 L HN 0.383 nan 8.230 nan 0.000 0.441 462 L N -1.214 120.079 121.223 0.117 0.000 2.131 462 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 462 L C 2.617 179.516 176.870 0.048 0.000 1.092 462 L CA 0.947 55.850 54.840 0.105 0.000 0.759 462 L CB -0.492 41.612 42.059 0.074 0.000 0.903 462 L HN 0.231 nan 8.230 nan 0.000 0.435 463 S N -1.132 114.548 115.700 -0.033 0.000 2.382 463 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 463 S C 1.767 176.272 174.600 -0.158 0.000 1.027 463 S CA 1.205 59.322 58.200 -0.139 0.000 0.991 463 S CB -0.306 62.726 63.200 -0.280 0.000 0.823 463 S HN 0.539 nan 8.310 nan 0.000 0.469 464 H N 0.228 119.314 119.070 0.027 0.000 2.395 464 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 464 H C 2.110 177.508 175.328 0.117 0.000 1.070 464 H CA 1.277 57.362 56.048 0.061 0.000 1.356 464 H CB -0.246 29.517 29.762 0.001 0.000 1.401 464 H HN 0.127 nan 8.280 nan 0.000 0.524 465 V N 0.798 120.839 119.914 0.211 0.000 2.343 465 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 465 V C 2.481 178.641 176.094 0.110 0.000 1.051 465 V CA 2.025 64.428 62.300 0.172 0.000 1.036 465 V CB -0.393 31.538 31.823 0.179 0.000 0.654 465 V HN 0.260 nan 8.190 nan 0.000 0.451 466 R N -0.120 120.433 120.500 0.088 0.000 2.083 466 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 466 R C 2.291 178.636 176.300 0.074 0.000 1.137 466 R CA 2.144 58.276 56.100 0.054 0.000 0.951 466 R CB -0.889 29.434 30.300 0.038 0.000 0.851 466 R HN 0.678 nan 8.270 nan 0.000 0.434 467 H N -0.269 118.799 119.070 -0.004 0.000 2.251 467 H HA -0.051 4.505 4.556 -0.000 0.000 0.294 467 H C 1.703 177.046 175.328 0.025 0.000 1.078 467 H CA 2.602 58.653 56.048 0.004 0.000 1.246 467 H CB -0.665 29.101 29.762 0.008 0.000 1.358 467 H HN 0.328 nan 8.280 nan 0.000 0.488 468 A N -0.666 122.197 122.820 0.072 0.000 1.917 468 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 468 A C 2.692 180.258 177.584 -0.030 0.000 1.182 468 A CA 2.223 54.268 52.037 0.015 0.000 0.633 468 A CB -1.306 17.746 19.000 0.085 0.000 0.819 468 A HN 0.536 nan 8.150 nan 0.000 0.448 469 S N -0.029 115.654 115.700 -0.028 0.000 2.370 469 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 469 S C 1.966 176.500 174.600 -0.111 0.000 1.033 469 S CA 1.668 59.817 58.200 -0.085 0.000 1.011 469 S CB -0.572 62.574 63.200 -0.091 0.000 0.852 469 S HN 0.688 nan 8.310 nan 0.000 0.457 470 N N 1.247 119.889 118.700 -0.098 0.000 2.142 470 N HA -0.021 4.719 4.740 -0.000 0.000 0.186 470 N C 1.673 177.125 175.510 -0.097 0.000 1.023 470 N CA 0.907 53.899 53.050 -0.096 0.000 0.852 470 N CB -0.334 38.102 38.487 -0.085 0.000 0.998 470 N HN 0.330 nan 8.380 nan 0.000 0.424 471 K N 0.718 121.036 120.400 -0.136 0.000 2.097 471 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 471 K C 2.025 178.620 176.600 -0.007 0.000 1.049 471 K CA 0.937 57.171 56.287 -0.088 0.000 0.933 471 K CB -0.881 31.548 32.500 -0.118 0.000 0.717 471 K HN 0.271 nan 8.250 nan 0.000 0.442 472 G N 0.916 109.704 108.800 -0.019 0.000 2.408 472 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 472 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 472 G C 1.540 176.461 174.900 0.034 0.000 1.150 472 G CA 0.424 45.532 45.100 0.013 0.000 0.776 472 G HN 0.098 nan 8.290 nan 0.000 0.542 473 M N 0.415 119.999 119.600 -0.027 0.000 2.099 473 M HA 0.023 4.503 4.480 -0.000 0.000 0.262 473 M C 2.264 178.582 176.300 0.030 0.000 1.067 473 M CA 1.146 56.439 55.300 -0.012 0.000 1.124 473 M CB -1.105 31.453 32.600 -0.069 0.000 1.353 473 M HN 0.419 nan 8.290 nan 0.000 0.410 474 E N -0.493 119.717 120.200 0.016 0.000 2.058 474 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 474 E C 2.210 178.835 176.600 0.041 0.000 0.997 474 E CA 1.369 57.777 56.400 0.015 0.000 0.801 474 E CB -0.194 29.508 29.700 0.003 0.000 0.746 474 E HN 0.457 nan 8.360 nan 0.000 0.450 475 H N 0.508 119.572 119.070 -0.010 0.000 2.353 475 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 475 H C 2.304 177.641 175.328 0.016 0.000 1.090 475 H CA 1.654 57.702 56.048 -0.000 0.000 1.327 475 H CB -0.187 29.576 29.762 0.000 0.000 1.383 475 H HN 0.281 nan 8.280 nan 0.000 0.508 476 L N 0.926 122.290 121.223 0.235 0.000 2.083 476 L HA -0.131 4.208 4.340 -0.000 0.000 0.209 476 L C 2.324 179.250 176.870 0.093 0.000 1.083 476 L CA 1.312 56.270 54.840 0.198 0.000 0.752 476 L CB -0.632 41.558 42.059 0.219 0.000 0.899 476 L HN 0.245 nan 8.230 nan 0.000 0.433 477 L N -0.690 120.562 121.223 0.048 0.000 2.240 477 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 477 L C 1.487 178.341 176.870 -0.027 0.000 1.106 477 L CA 0.368 55.213 54.840 0.009 0.000 0.793 477 L CB -0.609 41.441 42.059 -0.014 0.000 0.927 477 L HN 0.289 nan 8.230 nan 0.000 0.446 478 N N -0.243 118.415 118.700 -0.070 0.000 2.501 478 N HA 0.052 4.792 4.740 -0.000 0.000 0.195 478 N C 0.235 175.667 175.510 -0.130 0.000 1.213 478 N CA 0.529 53.512 53.050 -0.112 0.000 0.864 478 N CB 0.202 38.585 38.487 -0.174 0.000 0.999 478 N HN 0.180 nan 8.380 nan 0.000 0.454 479 M N 0.962 120.511 119.600 -0.085 0.000 2.264 479 M HA 0.364 4.844 4.480 -0.000 0.000 0.352 479 M C 0.615 176.902 176.300 -0.022 0.000 1.173 479 M CA -0.292 54.972 55.300 -0.059 0.000 1.075 479 M CB 1.104 33.699 32.600 -0.008 0.000 1.621 479 M HN -0.034 nan 8.290 nan 0.000 0.457 486 P HA 0.247 nan 4.420 nan 0.000 0.247 486 P C 0.800 178.107 177.300 0.011 0.000 1.756 486 P CA 0.024 63.147 63.100 0.038 0.000 1.117 486 P CB 1.173 32.892 31.700 0.033 0.000 1.869 487 V N 2.222 122.145 119.914 0.015 0.000 2.255 487 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 487 V C 2.199 178.183 176.094 -0.183 0.000 1.051 487 V CA 1.796 64.044 62.300 -0.086 0.000 1.018 487 V CB -1.669 30.113 31.823 -0.069 0.000 0.641 487 V HN 0.317 nan 8.190 nan 0.000 0.445 488 Y N 1.567 121.769 120.300 -0.163 0.000 2.114 488 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 488 Y C 2.495 178.321 175.900 -0.123 0.000 1.165 488 Y CA 2.198 60.204 58.100 -0.156 0.000 1.148 488 Y CB -0.455 38.029 38.460 0.040 0.000 0.972 488 Y HN 0.353 nan 8.280 nan 0.000 0.504 489 D N -0.062 120.311 120.400 -0.045 0.000 2.117 489 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 489 D C 2.350 178.550 176.300 -0.168 0.000 0.982 489 D CA 1.490 55.434 54.000 -0.094 0.000 0.828 489 D CB -0.439 40.369 40.800 0.013 0.000 0.967 489 D HN 0.405 nan 8.370 nan 0.000 0.464 490 L N 0.390 121.522 121.223 -0.152 0.000 2.083 490 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 490 L C 2.452 179.191 176.870 -0.219 0.000 1.083 490 L CA 0.389 55.138 54.840 -0.151 0.000 0.752 490 L CB -0.268 41.716 42.059 -0.125 0.000 0.899 490 L HN 0.068 nan 8.230 nan 0.000 0.433 491 L N -0.164 120.851 121.223 -0.347 0.000 2.027 491 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 491 L C 2.308 178.981 176.870 -0.328 0.000 1.074 491 L CA 1.677 56.270 54.840 -0.412 0.000 0.745 491 L CB -0.412 41.233 42.059 -0.691 0.000 0.898 491 L HN 0.091 nan 8.230 nan 0.000 0.433 492 L N -0.634 120.350 121.223 -0.398 0.000 2.127 492 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 492 L C 2.523 179.309 176.870 -0.140 0.000 1.089 492 L CA 1.517 56.192 54.840 -0.275 0.000 0.757 492 L CB -0.696 41.188 42.059 -0.292 0.000 0.899 492 L HN 0.429 nan 8.230 nan 0.000 0.434 493 E N -0.060 120.063 120.200 -0.128 0.000 2.028 493 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 493 E C 2.309 178.883 176.600 -0.045 0.000 0.988 493 E CA 1.257 57.614 56.400 -0.073 0.000 0.799 493 E CB -0.137 29.521 29.700 -0.069 0.000 0.755 493 E HN 0.454 nan 8.360 nan 0.000 0.447 494 M N 0.665 120.227 119.600 -0.064 0.000 2.149 494 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 494 M C 2.118 178.463 176.300 0.075 0.000 1.064 494 M CA 1.178 56.460 55.300 -0.029 0.000 1.102 494 M CB -0.164 32.387 32.600 -0.082 0.000 1.369 494 M HN 0.136 nan 8.290 nan 0.000 0.408 495 L N -0.587 120.675 121.223 0.066 0.000 2.362 495 L HA -0.176 4.164 4.340 -0.000 0.000 0.219 495 L C 1.701 178.643 176.870 0.120 0.000 1.134 495 L CA 1.055 56.010 54.840 0.192 0.000 0.807 495 L CB -1.045 41.045 42.059 0.051 0.000 0.927 495 L HN 0.397 nan 8.230 nan 0.000 0.447 496 N N 0.374 119.104 118.700 0.049 0.000 2.387 496 N HA 0.039 4.778 4.740 -0.000 0.000 0.176 496 N C 1.755 177.282 175.510 0.027 0.000 1.022 496 N CA 0.886 53.935 53.050 -0.001 0.000 0.883 496 N CB 0.096 38.575 38.487 -0.014 0.000 1.019 496 N HN 0.147 nan 8.380 nan 0.000 0.435 497 A N -0.215 122.642 122.820 0.062 0.000 2.285 497 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 497 A C 0.531 178.191 177.584 0.128 0.000 1.188 497 A CA 1.319 53.394 52.037 0.064 0.000 0.707 497 A CB -1.072 17.952 19.000 0.040 0.000 0.771 497 A HN 0.755 nan 8.150 nan 0.000 0.488 498 H N 0.000 119.067 119.070 -0.004 0.000 2.539 498 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 498 H CA 0.000 56.052 56.048 0.006 0.000 1.023 498 H CB 0.000 29.772 29.762 0.017 0.000 1.292 498 H HN 0.000 nan 8.280 nan 0.000 0.496