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 3eyb_1_C DATA FIRST_RESID 266 DATA SEQUENCE DMPVEKIQEA EMAVEPXXXX XXXXXXXXXX XXXXXXDKQL VTLVEWAKRI DATA SEQUENCE PHFSDLPIDD QVILLRAGWN ELLIAAFSHR SIDVKDGILL ASGLHVHRSS DATA SEQUENCE AHQAGVGTIF DRVLTELVAK MRDMKMDKTE LGCLRAIVLF NPDAKGLTDP DATA SEQUENCE SLVESLREKV YASLEEYCKQ QYPEQPGRFA KLLLRLPALR SIGLKCLEHL DATA SEQUENCE FFFKLIGDTP IDTFLMEML 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 266 D HA 0.000 nan 4.640 nan 0.000 0.175 266 D C 0.000 176.376 176.300 0.126 0.000 2.045 266 D CA 0.000 54.035 54.000 0.058 0.000 0.868 266 D CB 0.000 40.830 40.800 0.050 0.000 0.688 267 M N 1.374 121.012 119.600 0.063 0.000 2.126 267 M HA 0.439 4.919 4.480 0.000 0.000 0.217 267 M C -2.889 173.436 176.300 0.041 0.000 0.873 267 M CA -2.394 52.951 55.300 0.075 0.000 0.707 267 M CB 1.604 34.231 32.600 0.047 0.000 1.515 267 M HN 0.309 nan 8.290 nan 0.000 0.369 268 P HA 0.122 nan 4.420 nan 0.000 0.276 268 P C 0.997 178.289 177.300 -0.013 0.000 1.253 268 P CA -0.186 62.920 63.100 0.009 0.000 0.766 268 P CB 1.180 32.883 31.700 0.004 0.000 0.845 269 V N 3.567 123.464 119.914 -0.028 0.000 2.380 269 V HA -0.262 3.858 4.120 0.000 0.000 0.251 269 V C 2.456 178.481 176.094 -0.116 0.000 1.063 269 V CA 2.256 64.495 62.300 -0.102 0.000 1.055 269 V CB -0.877 30.825 31.823 -0.202 0.000 0.657 269 V HN 0.614 nan 8.190 nan 0.000 0.455 270 E N 0.919 121.077 120.200 -0.070 0.000 2.204 270 E HA -0.223 4.127 4.350 0.000 0.000 0.195 270 E C 2.181 178.757 176.600 -0.040 0.000 0.990 270 E CA 1.819 58.190 56.400 -0.048 0.000 0.821 270 E CB -0.607 29.085 29.700 -0.013 0.000 0.750 270 E HN 0.637 nan 8.360 nan 0.000 0.477 271 K N 1.954 122.330 120.400 -0.041 0.000 2.155 271 K HA 0.018 4.338 4.320 0.000 0.000 0.203 271 K C 2.177 178.739 176.600 -0.063 0.000 1.052 271 K CA 1.276 57.534 56.287 -0.048 0.000 0.948 271 K CB -0.716 31.753 32.500 -0.051 0.000 0.728 271 K HN 0.130 nan 8.250 nan 0.000 0.448 272 I N 1.220 121.753 120.570 -0.061 0.000 2.286 272 I HA -0.210 3.960 4.170 0.000 0.000 0.245 272 I C 3.277 179.388 176.117 -0.011 0.000 1.104 272 I CA 1.811 63.079 61.300 -0.054 0.000 1.397 272 I CB -1.485 36.497 38.000 -0.031 0.000 1.072 272 I HN 0.589 nan 8.210 nan 0.000 0.417 273 Q N 1.306 121.083 119.800 -0.038 0.000 2.077 273 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 273 Q C 2.343 178.352 176.000 0.014 0.000 0.989 273 Q CA 2.677 58.468 55.803 -0.019 0.000 0.853 273 Q CB -1.630 27.082 28.738 -0.043 0.000 0.907 273 Q HN 0.705 nan 8.270 nan 0.000 0.418 274 E N 0.284 120.484 120.200 -0.000 0.000 2.110 274 E HA 0.162 4.512 4.350 0.000 0.000 0.193 274 E C 2.477 179.091 176.600 0.024 0.000 0.988 274 E CA 2.080 58.484 56.400 0.008 0.000 0.804 274 E CB -1.004 28.691 29.700 -0.009 0.000 0.745 274 E HN 1.097 nan 8.360 nan 0.000 0.458 275 A N 1.065 123.888 122.820 0.004 0.000 1.865 275 A HA -0.238 4.082 4.320 0.000 0.000 0.217 275 A C 2.214 179.934 177.584 0.227 0.000 1.191 275 A CA 1.823 53.864 52.037 0.007 0.000 0.623 275 A CB -0.306 18.559 19.000 -0.225 0.000 0.826 275 A HN 0.437 nan 8.150 nan 0.000 0.444 276 E N -0.691 119.673 120.200 0.274 0.000 2.085 276 E HA -0.196 4.154 4.350 0.000 0.000 0.194 276 E C 2.102 178.777 176.600 0.126 0.000 0.994 276 E CA 1.350 57.890 56.400 0.232 0.000 0.801 276 E CB -0.362 29.411 29.700 0.122 0.000 0.743 276 E HN 0.533 nan 8.360 nan 0.000 0.453 277 M N -0.147 119.508 119.600 0.092 0.000 2.156 277 M HA -0.003 4.477 4.480 0.000 0.000 0.264 277 M C 2.367 178.705 176.300 0.063 0.000 1.067 277 M CA 0.994 56.333 55.300 0.064 0.000 1.131 277 M CB -1.228 31.400 32.600 0.048 0.000 1.368 277 M HN 0.012 nan 8.290 nan 0.000 0.416 278 A N 0.055 122.915 122.820 0.067 0.000 2.084 278 A HA -0.022 4.298 4.320 0.000 0.000 0.221 278 A C 2.023 179.649 177.584 0.071 0.000 1.161 278 A CA 2.087 54.159 52.037 0.059 0.000 0.653 278 A CB -1.164 17.866 19.000 0.049 0.000 0.802 278 A HN 0.446 nan 8.150 nan 0.000 0.457 279 V N -1.959 118.011 119.914 0.094 0.000 3.427 279 V HA 0.539 4.659 4.120 0.000 0.000 0.305 279 V C 0.773 176.896 176.094 0.048 0.000 1.412 279 V CA 0.947 63.295 62.300 0.080 0.000 1.086 279 V CB -1.219 30.673 31.823 0.116 0.000 0.964 279 V HN 0.542 nan 8.190 nan 0.000 0.439 280 E N 1.424 121.652 120.200 0.047 0.000 2.366 280 E HA 0.510 4.860 4.350 0.000 0.000 0.266 280 E C -0.815 175.805 176.600 0.033 0.000 1.015 280 E CA -0.399 56.023 56.400 0.037 0.000 0.906 280 E CB -1.135 28.590 29.700 0.043 0.000 0.979 280 E HN 1.016 nan 8.360 nan 0.000 0.443 303 K N 1.037 121.481 120.400 0.072 0.000 2.211 303 K HA -0.032 4.288 4.320 0.000 0.000 0.203 303 K C 1.980 178.633 176.600 0.089 0.000 1.050 303 K CA 1.248 57.588 56.287 0.088 0.000 0.945 303 K CB 0.196 32.735 32.500 0.065 0.000 0.732 303 K HN 0.189 nan 8.250 nan 0.000 0.451 304 Q N 0.429 120.277 119.800 0.079 0.000 2.096 304 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 304 Q C 2.119 178.188 176.000 0.115 0.000 0.993 304 Q CA 1.907 57.761 55.803 0.085 0.000 0.862 304 Q CB -0.359 28.431 28.738 0.087 0.000 0.915 304 Q HN 0.327 nan 8.270 nan 0.000 0.416 305 L N 0.113 121.426 121.223 0.149 0.000 2.046 305 L HA -0.180 4.160 4.340 0.000 0.000 0.208 305 L C 2.463 179.428 176.870 0.158 0.000 1.077 305 L CA 0.725 55.674 54.840 0.182 0.000 0.747 305 L CB -0.632 41.563 42.059 0.227 0.000 0.896 305 L HN 0.070 nan 8.230 nan 0.000 0.432 306 V N 0.020 120.027 119.914 0.155 0.000 2.255 306 V HA -0.332 3.788 4.120 0.000 0.000 0.247 306 V C 2.801 178.948 176.094 0.089 0.000 1.051 306 V CA 2.545 64.908 62.300 0.104 0.000 1.018 306 V CB -1.135 30.749 31.823 0.101 0.000 0.641 306 V HN 0.725 nan 8.190 nan 0.000 0.445 307 T N -1.860 112.748 114.554 0.090 0.000 2.951 307 T HA -0.093 4.257 4.350 0.000 0.000 0.268 307 T C 1.959 176.725 174.700 0.109 0.000 1.073 307 T CA 0.960 63.111 62.100 0.085 0.000 1.134 307 T CB -0.207 68.698 68.868 0.062 0.000 0.884 307 T HN 0.227 nan 8.240 nan 0.000 0.479 308 L N 1.041 122.327 121.223 0.105 0.000 2.027 308 L HA 0.040 4.380 4.340 0.000 0.000 0.206 308 L C 2.695 179.670 176.870 0.175 0.000 1.074 308 L CA 1.410 56.328 54.840 0.129 0.000 0.745 308 L CB -1.040 41.089 42.059 0.117 0.000 0.898 308 L HN 0.238 nan 8.230 nan 0.000 0.433 309 V N 0.739 120.725 119.914 0.121 0.000 2.343 309 V HA -0.263 3.857 4.120 0.000 0.000 0.247 309 V C 3.101 179.241 176.094 0.077 0.000 1.051 309 V CA 2.139 64.493 62.300 0.089 0.000 1.036 309 V CB -0.997 30.863 31.823 0.061 0.000 0.654 309 V HN 0.653 nan 8.190 nan 0.000 0.451 310 E N -1.064 119.188 120.200 0.087 0.000 2.077 310 E HA -0.357 3.993 4.350 0.000 0.000 0.193 310 E C 1.735 178.381 176.600 0.077 0.000 0.989 310 E CA 1.745 58.187 56.400 0.070 0.000 0.800 310 E CB -1.067 28.675 29.700 0.071 0.000 0.746 310 E HN 0.799 nan 8.360 nan 0.000 0.452 311 W N 1.022 122.285 121.300 -0.063 0.000 2.329 311 W HA -0.078 4.582 4.660 0.000 0.000 0.324 311 W C 2.780 179.206 176.519 -0.156 0.000 1.222 311 W CA 2.794 60.080 57.345 -0.099 0.000 1.270 311 W CB -0.524 28.869 29.460 -0.112 0.000 1.167 311 W HN 0.379 nan 8.180 nan 0.000 0.467 312 A N 0.653 123.322 122.820 -0.252 0.000 1.892 312 A HA -0.305 4.015 4.320 0.000 0.000 0.218 312 A C 2.013 179.307 177.584 -0.484 0.000 1.188 312 A CA 2.440 54.022 52.037 -0.758 0.000 0.631 312 A CB -1.012 17.474 19.000 -0.856 0.000 0.822 312 A HN 0.427 nan 8.150 nan 0.000 0.447 313 K N -0.913 119.418 120.400 -0.116 0.000 2.074 313 K HA -0.165 4.155 4.320 0.000 0.000 0.209 313 K C 2.085 178.650 176.600 -0.058 0.000 1.048 313 K CA 1.737 58.054 56.287 0.049 0.000 0.926 313 K CB -0.187 32.341 32.500 0.047 0.000 0.713 313 K HN 0.400 nan 8.250 nan 0.000 0.444 314 R N 0.331 120.725 120.500 -0.176 0.000 2.323 314 R HA 0.041 4.381 4.340 0.000 0.000 0.198 314 R C -0.035 176.095 176.300 -0.283 0.000 0.988 314 R CA 0.085 56.067 56.100 -0.197 0.000 1.041 314 R CB 0.018 30.215 30.300 -0.171 0.000 0.926 314 R HN 0.031 nan 8.270 nan 0.000 0.476 315 I N 2.235 122.564 120.570 -0.402 0.000 2.452 315 I HA 0.089 4.259 4.170 0.000 0.000 0.287 315 I C -2.059 174.021 176.117 -0.063 0.000 1.079 315 I CA -2.522 58.574 61.300 -0.341 0.000 1.387 315 I CB 0.694 38.331 38.000 -0.605 0.000 1.404 315 I HN -0.251 nan 8.210 nan 0.000 0.522 316 P HA -0.055 nan 4.420 nan 0.000 0.257 316 P C -0.237 177.115 177.300 0.087 0.000 1.162 316 P CA 0.886 63.932 63.100 -0.090 0.000 0.762 316 P CB 0.030 31.715 31.700 -0.024 0.000 0.753 317 H N -0.261 118.860 119.070 0.086 0.000 4.089 317 H HA -0.256 4.300 4.556 0.000 0.000 0.142 317 H C 0.976 176.381 175.328 0.129 0.000 0.778 317 H CA 1.120 57.203 56.048 0.058 0.000 1.258 317 H CB -2.378 27.370 29.762 -0.023 0.000 0.810 317 H HN 0.424 nan 8.280 nan 0.000 0.487 318 F N 2.318 122.414 119.950 0.244 0.000 2.065 318 F HA -0.264 4.263 4.527 0.000 0.000 0.298 318 F C 2.234 178.107 175.800 0.121 0.000 1.112 318 F CA 2.221 60.386 58.000 0.274 0.000 1.212 318 F CB -0.400 38.675 39.000 0.124 0.000 0.975 318 F HN 0.179 nan 8.300 nan 0.000 0.476 319 S N -0.108 115.582 115.700 -0.017 0.000 2.440 319 S HA -0.194 4.276 4.470 0.000 0.000 0.238 319 S C 1.386 175.910 174.600 -0.126 0.000 1.010 319 S CA 1.243 59.369 58.200 -0.124 0.000 0.972 319 S CB -0.532 62.664 63.200 -0.007 0.000 0.774 319 S HN 0.483 nan 8.310 nan 0.000 0.501 320 D N 0.753 121.116 120.400 -0.063 0.000 2.312 320 D HA 0.115 4.755 4.640 0.000 0.000 0.211 320 D C 0.222 176.474 176.300 -0.081 0.000 0.964 320 D CA 0.216 54.193 54.000 -0.039 0.000 0.877 320 D CB -0.268 40.559 40.800 0.045 0.000 0.924 320 D HN 0.243 nan 8.370 nan 0.000 0.515 321 L N 1.588 122.722 121.223 -0.147 0.000 2.461 321 L HA 0.158 4.498 4.340 0.000 0.000 0.272 321 L C -1.917 174.864 176.870 -0.147 0.000 1.197 321 L CA -1.368 53.379 54.840 -0.153 0.000 0.836 321 L CB -0.270 41.659 42.059 -0.217 0.000 1.105 321 L HN -0.210 nan 8.230 nan 0.000 0.477 322 P HA -0.070 nan 4.420 nan 0.000 0.263 322 P C 0.889 178.133 177.300 -0.094 0.000 1.175 322 P CA 0.080 63.134 63.100 -0.076 0.000 0.761 322 P CB 0.433 32.104 31.700 -0.048 0.000 0.794 323 I N 3.100 123.622 120.570 -0.080 0.000 2.264 323 I HA -0.266 3.904 4.170 0.000 0.000 0.248 323 I C 1.269 177.358 176.117 -0.047 0.000 1.111 323 I CA 1.944 63.197 61.300 -0.078 0.000 1.382 323 I CB -0.586 37.383 38.000 -0.053 0.000 1.060 323 I HN 0.269 nan 8.210 nan 0.000 0.418 324 D N 0.410 120.794 120.400 -0.027 0.000 2.144 324 D HA -0.170 4.470 4.640 0.000 0.000 0.199 324 D C 1.744 178.050 176.300 0.010 0.000 0.984 324 D CA 1.307 55.305 54.000 -0.003 0.000 0.834 324 D CB -0.155 40.645 40.800 -0.001 0.000 0.955 324 D HN 0.395 nan 8.370 nan 0.000 0.465 325 D N -0.001 120.396 120.400 -0.005 0.000 2.144 325 D HA -0.095 4.545 4.640 0.000 0.000 0.200 325 D C 1.975 178.301 176.300 0.044 0.000 0.978 325 D CA 0.629 54.642 54.000 0.021 0.000 0.833 325 D CB -0.197 40.607 40.800 0.008 0.000 0.961 325 D HN 0.307 nan 8.370 nan 0.000 0.470 326 Q N 0.192 119.963 119.800 -0.048 0.000 2.096 326 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 326 Q C 2.295 178.413 176.000 0.197 0.000 0.982 326 Q CA 0.945 56.730 55.803 -0.030 0.000 0.850 326 Q CB -0.171 28.394 28.738 -0.289 0.000 0.901 326 Q HN 0.184 nan 8.270 nan 0.000 0.422 327 V N 0.884 120.861 119.914 0.105 0.000 2.358 327 V HA -0.227 3.893 4.120 0.000 0.000 0.246 327 V C 1.969 178.133 176.094 0.116 0.000 1.047 327 V CA 1.383 63.748 62.300 0.109 0.000 1.035 327 V CB -0.323 31.537 31.823 0.060 0.000 0.658 327 V HN 0.352 nan 8.190 nan 0.000 0.452 328 I N -0.187 120.445 120.570 0.102 0.000 2.163 328 I HA -0.292 3.878 4.170 0.000 0.000 0.243 328 I C 2.415 178.616 176.117 0.140 0.000 1.085 328 I CA 2.091 63.453 61.300 0.103 0.000 1.347 328 I CB -0.375 37.677 38.000 0.087 0.000 1.044 328 I HN 0.325 nan 8.210 nan 0.000 0.408 329 L N -0.003 121.334 121.223 0.191 0.000 2.093 329 L HA -0.186 4.154 4.340 0.000 0.000 0.208 329 L C 2.507 179.494 176.870 0.193 0.000 1.085 329 L CA 1.062 56.032 54.840 0.218 0.000 0.755 329 L CB -0.419 41.835 42.059 0.325 0.000 0.904 329 L HN 0.246 nan 8.230 nan 0.000 0.435 330 L N -0.660 120.689 121.223 0.210 0.000 2.027 330 L HA -0.171 4.169 4.340 0.000 0.000 0.206 330 L C 2.801 179.786 176.870 0.191 0.000 1.074 330 L CA 1.120 56.069 54.840 0.183 0.000 0.745 330 L CB -0.463 41.703 42.059 0.179 0.000 0.898 330 L HN 0.178 nan 8.230 nan 0.000 0.433 331 R N 0.082 120.662 120.500 0.133 0.000 2.127 331 R HA -0.180 4.160 4.340 0.000 0.000 0.238 331 R C 2.255 178.666 176.300 0.185 0.000 1.134 331 R CA 1.392 57.543 56.100 0.085 0.000 0.975 331 R CB -0.169 30.146 30.300 0.025 0.000 0.865 331 R HN 0.384 nan 8.270 nan 0.000 0.447 332 A N -0.631 122.296 122.820 0.178 0.000 1.897 332 A HA 0.015 4.335 4.320 0.000 0.000 0.215 332 A C 2.118 179.822 177.584 0.200 0.000 1.181 332 A CA 1.452 53.597 52.037 0.181 0.000 0.620 332 A CB -0.567 18.512 19.000 0.132 0.000 0.821 332 A HN 0.509 nan 8.150 nan 0.000 0.443 333 G N -1.982 106.927 108.800 0.180 0.000 2.887 333 G HA2 0.026 3.986 3.960 0.000 0.000 0.211 333 G HA3 0.026 3.986 3.960 0.000 0.000 0.211 333 G C 1.158 176.102 174.900 0.073 0.000 1.152 333 G CA 0.638 45.794 45.100 0.093 0.000 0.769 333 G HN 0.760 nan 8.290 nan 0.000 0.541 334 W N 3.782 125.064 121.300 -0.030 0.000 2.277 334 W HA -0.363 4.297 4.660 0.000 0.000 0.327 334 W C 2.063 178.534 176.519 -0.080 0.000 1.284 334 W CA 2.290 59.608 57.345 -0.046 0.000 1.277 334 W CB -0.353 29.099 29.460 -0.013 0.000 1.141 334 W HN 0.285 nan 8.180 nan 0.000 0.482 335 N N 0.575 118.587 118.700 -1.146 0.000 2.142 335 N HA -0.218 4.522 4.740 0.000 0.000 0.186 335 N C 1.512 176.630 175.510 -0.653 0.000 1.023 335 N CA 2.227 54.508 53.050 -1.282 0.000 0.852 335 N CB -1.315 36.391 38.487 -1.301 0.000 0.998 335 N HN 0.547 nan 8.380 nan 0.000 0.424 336 E N 0.482 120.421 120.200 -0.435 0.000 2.110 336 E HA -0.021 4.329 4.350 0.000 0.000 0.193 336 E C 2.141 178.518 176.600 -0.372 0.000 0.988 336 E CA 0.733 56.927 56.400 -0.343 0.000 0.804 336 E CB -0.073 29.494 29.700 -0.221 0.000 0.745 336 E HN 0.343 nan 8.360 nan 0.000 0.458 337 L N 0.394 121.413 121.223 -0.341 0.000 2.046 337 L HA -0.205 4.135 4.340 0.000 0.000 0.208 337 L C 2.378 178.986 176.870 -0.438 0.000 1.077 337 L CA 0.949 55.565 54.840 -0.373 0.000 0.747 337 L CB -0.340 41.536 42.059 -0.304 0.000 0.896 337 L HN 0.184 nan 8.230 nan 0.000 0.432 338 L N -0.746 120.219 121.223 -0.429 0.000 2.072 338 L HA -0.156 4.184 4.340 0.000 0.000 0.205 338 L C 2.462 178.950 176.870 -0.637 0.000 1.079 338 L CA 1.004 55.614 54.840 -0.383 0.000 0.752 338 L CB -0.350 41.554 42.059 -0.259 0.000 0.906 338 L HN 0.172 nan 8.230 nan 0.000 0.436 339 I N 0.316 120.382 120.570 -0.839 0.000 2.179 339 I HA -0.299 3.871 4.170 0.000 0.000 0.242 339 I C 2.818 178.256 176.117 -1.132 0.000 1.088 339 I CA 1.316 61.746 61.300 -1.450 0.000 1.357 339 I CB -0.421 37.075 38.000 -0.840 0.000 1.051 339 I HN 0.203 nan 8.210 nan 0.000 0.409 340 A N 0.588 123.020 122.820 -0.646 0.000 1.933 340 A HA -0.138 4.182 4.320 0.000 0.000 0.218 340 A C 2.527 179.894 177.584 -0.363 0.000 1.175 340 A CA 1.755 53.533 52.037 -0.432 0.000 0.628 340 A CB -0.800 17.996 19.000 -0.341 0.000 0.814 340 A HN 0.433 nan 8.150 nan 0.000 0.444 341 A N 0.285 122.866 122.820 -0.398 0.000 1.845 341 A HA -0.015 4.305 4.320 0.000 0.000 0.215 341 A C 2.008 179.532 177.584 -0.101 0.000 1.195 341 A CA 1.857 53.741 52.037 -0.255 0.000 0.616 341 A CB -1.033 17.803 19.000 -0.274 0.000 0.832 341 A HN 1.079 nan 8.150 nan 0.000 0.443 342 F N 0.514 120.399 119.950 -0.108 0.000 2.216 342 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 342 F C 2.122 177.874 175.800 -0.079 0.000 1.085 342 F CA 1.042 58.994 58.000 -0.080 0.000 1.326 342 F CB -1.395 37.565 39.000 -0.068 0.000 1.027 342 F HN 0.092 nan 8.300 nan 0.000 0.497 343 S N 0.174 115.896 115.700 0.036 0.000 2.353 343 S HA -0.281 4.189 4.470 0.000 0.000 0.222 343 S C 2.085 176.702 174.600 0.030 0.000 1.035 343 S CA 1.531 59.749 58.200 0.030 0.000 1.025 343 S CB -0.944 62.178 63.200 -0.131 0.000 0.902 343 S HN 0.692 nan 8.310 nan 0.000 0.440 344 H N 1.414 120.435 119.070 -0.081 0.000 2.290 344 H HA -0.049 4.507 4.556 0.000 0.000 0.298 344 H C 2.487 177.796 175.328 -0.032 0.000 1.087 344 H CA 1.873 57.884 56.048 -0.062 0.000 1.291 344 H CB -0.203 29.511 29.762 -0.082 0.000 1.369 344 H HN 0.238 nan 8.280 nan 0.000 0.492 345 R N 0.235 120.744 120.500 0.015 0.000 2.154 345 R HA -0.101 4.239 4.340 0.000 0.000 0.248 345 R C 2.023 178.275 176.300 -0.080 0.000 1.155 345 R CA 1.647 57.727 56.100 -0.032 0.000 0.979 345 R CB 0.006 30.328 30.300 0.037 0.000 0.869 345 R HN 0.198 nan 8.270 nan 0.000 0.452 346 S N 0.194 115.863 115.700 -0.052 0.000 2.558 346 S HA 0.067 4.537 4.470 0.000 0.000 0.217 346 S C 1.571 176.118 174.600 -0.088 0.000 0.975 346 S CA -0.015 58.147 58.200 -0.064 0.000 0.912 346 S CB 0.032 63.221 63.200 -0.018 0.000 0.776 346 S HN 0.303 nan 8.310 nan 0.000 0.526 347 I N 2.023 122.515 120.570 -0.130 0.000 2.181 347 I HA -0.335 3.835 4.170 0.000 0.000 0.247 347 I C 1.478 177.538 176.117 -0.095 0.000 1.081 347 I CA 1.669 62.891 61.300 -0.130 0.000 1.340 347 I CB -0.126 37.744 38.000 -0.217 0.000 1.036 347 I HN 0.260 nan 8.210 nan 0.000 0.417 348 D N -0.611 119.730 120.400 -0.097 0.000 2.240 348 D HA 0.017 4.657 4.640 0.000 0.000 0.206 348 D C 0.603 176.872 176.300 -0.053 0.000 0.963 348 D CA 0.237 54.197 54.000 -0.066 0.000 0.863 348 D CB 0.086 40.849 40.800 -0.061 0.000 0.973 348 D HN 0.026 nan 8.370 nan 0.000 0.501 349 V N 2.035 121.907 119.914 -0.071 0.000 2.617 349 V HA -0.065 4.055 4.120 0.000 0.000 0.304 349 V C 0.876 176.953 176.094 -0.029 0.000 1.040 349 V CA 0.111 62.369 62.300 -0.070 0.000 1.149 349 V CB 0.371 32.104 31.823 -0.150 0.000 0.914 349 V HN 0.044 nan 8.190 nan 0.000 0.487 350 K N 2.947 123.346 120.400 -0.001 0.000 2.132 350 K HA 0.138 4.458 4.320 0.000 0.000 0.240 350 K C 0.932 177.545 176.600 0.022 0.000 1.036 350 K CA 0.323 56.616 56.287 0.009 0.000 0.888 350 K CB 0.116 32.623 32.500 0.011 0.000 1.071 350 K HN 0.930 nan 8.250 nan 0.000 0.502 351 D N -1.749 118.664 120.400 0.022 0.000 4.508 351 D HA -0.219 4.421 4.640 0.000 0.000 0.178 351 D C 0.526 176.888 176.300 0.104 0.000 0.644 351 D CA 2.315 56.333 54.000 0.031 0.000 1.244 351 D CB -1.370 39.385 40.800 -0.075 0.000 0.727 351 D HN 0.674 nan 8.370 nan 0.000 0.495 352 G N -0.234 108.650 108.800 0.140 0.000 3.310 352 G HA2 0.585 4.545 3.960 0.000 0.000 0.176 352 G HA3 0.585 4.545 3.960 0.000 0.000 0.176 352 G C 0.127 175.122 174.900 0.158 0.000 1.307 352 G CA 0.360 45.632 45.100 0.286 0.000 0.935 352 G HN 0.938 nan 8.290 nan 0.000 0.628 353 I N -2.101 118.590 120.570 0.202 0.000 2.797 353 I HA 0.829 4.999 4.170 0.000 0.000 0.307 353 I C -1.331 174.734 176.117 -0.087 0.000 1.033 353 I CA -1.229 60.075 61.300 0.006 0.000 1.071 353 I CB 2.309 40.239 38.000 -0.115 0.000 1.255 353 I HN 0.333 nan 8.210 nan 0.000 0.445 354 L N 5.143 126.284 121.223 -0.137 0.000 2.372 354 L HA 0.598 4.939 4.340 0.000 0.000 0.274 354 L C -1.039 175.789 176.870 -0.070 0.000 0.988 354 L CA -0.290 54.452 54.840 -0.163 0.000 0.833 354 L CB 1.389 43.314 42.059 -0.224 0.000 1.236 354 L HN 0.671 nan 8.230 nan 0.000 0.410 355 L N 3.852 125.040 121.223 -0.057 0.000 2.439 355 L HA 0.429 4.769 4.340 0.000 0.000 0.261 355 L C 1.584 178.462 176.870 0.014 0.000 1.153 355 L CA -0.054 54.778 54.840 -0.014 0.000 0.808 355 L CB 1.303 43.344 42.059 -0.030 0.000 1.126 355 L HN 0.848 nan 8.230 nan 0.000 0.460 356 A N 0.773 123.613 122.820 0.035 0.000 1.940 356 A HA -0.165 4.155 4.320 0.000 0.000 0.219 356 A C 2.087 179.686 177.584 0.026 0.000 1.176 356 A CA 1.867 53.921 52.037 0.029 0.000 0.631 356 A CB -0.693 18.325 19.000 0.030 0.000 0.814 356 A HN 0.847 nan 8.150 nan 0.000 0.446 357 S N -1.436 114.280 115.700 0.027 0.000 2.660 357 S HA 0.309 4.779 4.470 0.000 0.000 0.228 357 S C 1.492 176.109 174.600 0.028 0.000 0.966 357 S CA 1.054 59.271 58.200 0.027 0.000 0.940 357 S CB -0.765 62.450 63.200 0.026 0.000 0.773 357 S HN 1.922 nan 8.310 nan 0.000 0.535 358 G N -0.201 108.615 108.800 0.026 0.000 2.189 358 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 358 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 358 G C 0.432 175.367 174.900 0.058 0.000 0.975 358 G CA 0.241 45.362 45.100 0.035 0.000 0.644 358 G HN 1.554 nan 8.290 nan 0.000 0.537 359 L N 0.795 122.047 121.223 0.048 0.000 2.584 359 L HA 0.560 4.900 4.340 0.000 0.000 0.272 359 L C 0.871 177.809 176.870 0.114 0.000 1.195 359 L CA 0.619 55.499 54.840 0.068 0.000 0.920 359 L CB -0.102 41.975 42.059 0.029 0.000 1.173 359 L HN 0.583 nan 8.230 nan 0.000 0.489 360 H N 3.401 122.511 119.070 0.065 0.000 2.661 360 H HA 0.512 5.068 4.556 -0.000 0.000 0.290 360 H C 0.663 176.120 175.328 0.215 0.000 1.082 360 H CA -0.171 55.951 56.048 0.123 0.000 1.234 360 H CB 1.431 31.286 29.762 0.154 0.000 1.387 360 H HN 0.425 nan 8.280 nan 0.000 0.476 361 V N 4.571 124.755 119.914 0.450 0.000 2.229 361 V HA -0.070 4.050 4.120 0.000 0.000 0.243 361 V C 0.391 176.725 176.094 0.400 0.000 1.042 361 V CA 1.541 64.045 62.300 0.340 0.000 1.000 361 V CB -0.553 31.442 31.823 0.286 0.000 0.637 361 V HN 0.952 nan 8.190 nan 0.000 0.446 362 H N -1.912 117.281 119.070 0.204 0.000 5.481 362 H HA -0.104 4.452 4.556 -0.000 0.000 0.635 362 H C 1.204 176.475 175.328 -0.094 0.000 1.418 362 H CA 0.403 56.492 56.048 0.069 0.000 1.130 362 H CB -0.159 29.575 29.762 -0.047 0.000 3.211 362 H HN 0.195 nan 8.280 nan 0.000 0.522 363 R N 1.835 122.396 120.500 0.100 0.000 2.073 363 R HA -0.125 4.215 4.340 0.000 0.000 0.234 363 R C 1.990 178.287 176.300 -0.005 0.000 1.134 363 R CA 2.382 58.521 56.100 0.065 0.000 0.952 363 R CB -0.020 30.409 30.300 0.214 0.000 0.850 363 R HN 0.561 nan 8.270 nan 0.000 0.433 364 S N -0.828 114.898 115.700 0.044 0.000 2.436 364 S HA -0.009 4.461 4.470 0.000 0.000 0.228 364 S C 2.021 176.582 174.600 -0.066 0.000 1.014 364 S CA 0.819 59.038 58.200 0.031 0.000 0.950 364 S CB 0.012 63.222 63.200 0.016 0.000 0.784 364 S HN 0.220 nan 8.310 nan 0.000 0.504 365 S N 2.227 117.868 115.700 -0.099 0.000 2.368 365 S HA -0.148 4.322 4.470 0.000 0.000 0.226 365 S C 2.232 176.642 174.600 -0.316 0.000 1.044 365 S CA 1.498 59.610 58.200 -0.146 0.000 1.062 365 S CB -0.835 62.310 63.200 -0.092 0.000 0.931 365 S HN 0.778 nan 8.310 nan 0.000 0.440 366 A N 0.880 123.344 122.820 -0.594 0.000 1.898 366 A HA -0.132 4.188 4.320 0.000 0.000 0.216 366 A C 1.916 179.067 177.584 -0.721 0.000 1.181 366 A CA 1.425 52.852 52.037 -1.017 0.000 0.620 366 A CB -0.939 17.107 19.000 -1.590 0.000 0.819 366 A HN 0.659 nan 8.150 nan 0.000 0.442 367 H N -0.383 118.455 119.070 -0.387 0.000 2.387 367 H HA -0.111 4.445 4.556 0.000 0.000 0.299 367 H C 2.164 177.366 175.328 -0.210 0.000 1.090 367 H CA 1.893 57.798 56.048 -0.238 0.000 1.332 367 H CB -0.143 29.534 29.762 -0.143 0.000 1.386 367 H HN 0.667 nan 8.280 nan 0.000 0.516 368 Q N -0.047 119.696 119.800 -0.095 0.000 2.226 368 Q HA -0.027 4.313 4.340 0.000 0.000 0.204 368 Q C 2.123 178.044 176.000 -0.131 0.000 0.975 368 Q CA 1.007 56.755 55.803 -0.091 0.000 0.866 368 Q CB 0.122 28.815 28.738 -0.075 0.000 0.915 368 Q HN 0.347 nan 8.270 nan 0.000 0.440 369 A N -0.235 122.436 122.820 -0.249 0.000 2.251 369 A HA 0.308 4.628 4.320 0.000 0.000 0.209 369 A C 1.400 178.832 177.584 -0.252 0.000 1.187 369 A CA 0.669 52.559 52.037 -0.245 0.000 0.823 369 A CB -0.252 18.540 19.000 -0.348 0.000 0.846 369 A HN 0.428 nan 8.150 nan 0.000 0.486 370 G N -1.235 107.419 108.800 -0.243 0.000 2.143 370 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 370 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 370 G C 0.655 175.411 174.900 -0.239 0.000 0.991 370 G CA 0.769 45.769 45.100 -0.167 0.000 0.689 370 G HN 1.655 nan 8.290 nan 0.000 0.522 371 V N -2.260 117.401 119.914 -0.422 0.000 3.006 371 V HA 0.693 4.813 4.120 0.000 0.000 0.357 371 V C 1.911 177.792 176.094 -0.356 0.000 1.377 371 V CA 1.004 63.054 62.300 -0.417 0.000 1.198 371 V CB 0.014 31.477 31.823 -0.601 0.000 1.216 371 V HN 0.763 nan 8.190 nan 0.000 0.520 372 G N 1.930 110.452 108.800 -0.464 0.000 2.440 372 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 372 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 372 G C 1.316 176.045 174.900 -0.286 0.000 1.154 372 G CA 1.916 46.515 45.100 -0.836 0.000 0.767 372 G HN 0.520 nan 8.290 nan 0.000 0.552 373 T N 1.424 115.928 114.554 -0.084 0.000 2.652 373 T HA -0.123 4.227 4.350 0.000 0.000 0.267 373 T C 2.383 177.094 174.700 0.019 0.000 1.039 373 T CA 1.297 63.402 62.100 0.009 0.000 1.153 373 T CB -0.209 68.664 68.868 0.008 0.000 0.863 373 T HN 0.216 nan 8.240 nan 0.000 0.428 374 I N 0.132 120.713 120.570 0.018 0.000 2.179 374 I HA -0.102 4.068 4.170 0.000 0.000 0.242 374 I C 2.086 178.269 176.117 0.111 0.000 1.088 374 I CA 1.217 62.547 61.300 0.051 0.000 1.357 374 I CB -0.405 37.636 38.000 0.068 0.000 1.051 374 I HN 0.086 nan 8.210 nan 0.000 0.409 375 F N 1.609 121.582 119.950 0.039 0.000 2.095 375 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 375 F C 2.266 178.074 175.800 0.013 0.000 1.104 375 F CA 1.934 59.964 58.000 0.050 0.000 1.232 375 F CB -0.321 38.631 39.000 -0.080 0.000 0.987 375 F HN 0.101 nan 8.300 nan 0.000 0.475 376 D N -0.248 120.241 120.400 0.148 0.000 2.149 376 D HA -0.166 4.474 4.640 0.000 0.000 0.198 376 D C 2.426 178.731 176.300 0.008 0.000 0.990 376 D CA 1.116 55.179 54.000 0.104 0.000 0.839 376 D CB -0.261 40.622 40.800 0.139 0.000 0.948 376 D HN 0.295 nan 8.370 nan 0.000 0.460 377 R N 0.122 120.616 120.500 -0.010 0.000 2.083 377 R HA -0.104 4.236 4.340 0.000 0.000 0.237 377 R C 2.437 178.687 176.300 -0.085 0.000 1.137 377 R CA 0.890 56.965 56.100 -0.042 0.000 0.951 377 R CB -0.514 29.760 30.300 -0.043 0.000 0.851 377 R HN 0.077 nan 8.270 nan 0.000 0.434 378 V N 1.700 121.534 119.914 -0.133 0.000 2.282 378 V HA -0.287 3.833 4.120 0.000 0.000 0.249 378 V C 2.336 178.340 176.094 -0.149 0.000 1.057 378 V CA 1.899 64.101 62.300 -0.163 0.000 1.032 378 V CB -0.503 31.187 31.823 -0.222 0.000 0.645 378 V HN 0.307 nan 8.190 nan 0.000 0.447 379 L N -0.697 120.423 121.223 -0.171 0.000 2.056 379 L HA -0.148 4.192 4.340 0.000 0.000 0.207 379 L C 2.550 179.388 176.870 -0.054 0.000 1.078 379 L CA 1.970 56.749 54.840 -0.101 0.000 0.749 379 L CB -0.858 41.169 42.059 -0.053 0.000 0.901 379 L HN 0.344 nan 8.230 nan 0.000 0.433 380 T N -1.206 113.323 114.554 -0.041 0.000 2.894 380 T HA -0.076 4.274 4.350 0.000 0.000 0.258 380 T C 1.715 176.391 174.700 -0.040 0.000 1.043 380 T CA 0.924 63.007 62.100 -0.028 0.000 1.141 380 T CB 0.088 68.949 68.868 -0.012 0.000 0.873 380 T HN 0.319 nan 8.240 nan 0.000 0.449 381 E N 0.155 120.323 120.200 -0.053 0.000 2.250 381 E HA 0.185 4.535 4.350 0.000 0.000 0.192 381 E C 1.714 178.271 176.600 -0.071 0.000 0.986 381 E CA 0.428 56.792 56.400 -0.059 0.000 0.849 381 E CB 0.225 29.887 29.700 -0.062 0.000 0.797 381 E HN 0.373 nan 8.360 nan 0.000 0.482 382 L N -0.668 120.506 121.223 -0.081 0.000 2.546 382 L HA 0.055 4.395 4.340 0.000 0.000 0.182 382 L C 2.237 179.068 176.870 -0.065 0.000 1.167 382 L CA 0.131 54.920 54.840 -0.086 0.000 0.845 382 L CB -0.498 41.490 42.059 -0.119 0.000 1.134 382 L HN -0.059 nan 8.230 nan 0.000 0.500 383 V N 0.967 120.844 119.914 -0.062 0.000 2.255 383 V HA -0.299 3.821 4.120 0.000 0.000 0.247 383 V C 2.818 178.886 176.094 -0.044 0.000 1.051 383 V CA 2.076 64.346 62.300 -0.049 0.000 1.018 383 V CB -1.171 30.624 31.823 -0.047 0.000 0.641 383 V HN 0.490 nan 8.190 nan 0.000 0.445 384 A N 0.062 122.857 122.820 -0.041 0.000 1.873 384 A HA -0.246 4.074 4.320 0.000 0.000 0.218 384 A C 2.286 179.850 177.584 -0.034 0.000 1.193 384 A CA 2.055 54.072 52.037 -0.033 0.000 0.629 384 A CB -0.501 18.483 19.000 -0.027 0.000 0.826 384 A HN 0.461 nan 8.150 nan 0.000 0.447 385 K N -0.616 119.761 120.400 -0.038 0.000 2.097 385 K HA -0.076 4.244 4.320 0.000 0.000 0.206 385 K C 2.030 178.608 176.600 -0.036 0.000 1.049 385 K CA 1.600 57.864 56.287 -0.039 0.000 0.933 385 K CB -0.574 31.898 32.500 -0.046 0.000 0.717 385 K HN 0.626 nan 8.250 nan 0.000 0.442 386 M N 0.178 119.761 119.600 -0.029 0.000 2.108 386 M HA -0.164 4.316 4.480 0.000 0.000 0.261 386 M C 2.470 178.760 176.300 -0.016 0.000 1.066 386 M CA 1.552 56.849 55.300 -0.005 0.000 1.107 386 M CB -0.312 32.303 32.600 0.026 0.000 1.356 386 M HN 0.092 nan 8.290 nan 0.000 0.406 387 R N 0.728 121.208 120.500 -0.033 0.000 2.070 387 R HA -0.173 4.167 4.340 0.000 0.000 0.232 387 R C 1.620 177.903 176.300 -0.029 0.000 1.138 387 R CA 2.085 58.163 56.100 -0.037 0.000 0.936 387 R CB -0.298 29.979 30.300 -0.039 0.000 0.839 387 R HN 0.370 nan 8.270 nan 0.000 0.429 388 D N 0.670 121.053 120.400 -0.029 0.000 2.178 388 D HA -0.196 4.444 4.640 0.000 0.000 0.201 388 D C 1.794 178.073 176.300 -0.035 0.000 0.980 388 D CA 1.689 55.672 54.000 -0.028 0.000 0.842 388 D CB -0.129 40.654 40.800 -0.027 0.000 0.948 388 D HN 0.518 nan 8.370 nan 0.000 0.472 389 M N -0.914 118.659 119.600 -0.045 0.000 2.428 389 M HA 0.209 4.689 4.480 0.000 0.000 0.239 389 M C -0.271 175.979 176.300 -0.083 0.000 1.121 389 M CA -0.010 55.247 55.300 -0.072 0.000 1.019 389 M CB 0.222 32.774 32.600 -0.081 0.000 1.485 389 M HN -0.363 nan 8.290 nan 0.000 0.484 390 K N 2.474 122.851 120.400 -0.038 0.000 4.418 390 K HA -0.147 4.173 4.320 0.000 0.000 0.285 390 K C -0.368 176.239 176.600 0.012 0.000 0.874 390 K CA 0.493 56.777 56.287 -0.005 0.000 0.844 390 K CB -1.269 31.238 32.500 0.012 0.000 1.691 390 K HN 0.671 nan 8.250 nan 0.000 0.433 391 M N 2.206 121.838 119.600 0.053 0.000 2.238 391 M HA -0.020 4.460 4.480 0.000 0.000 0.350 391 M C 0.024 176.449 176.300 0.208 0.000 1.321 391 M CA 0.253 55.610 55.300 0.096 0.000 1.097 391 M CB 0.446 33.120 32.600 0.124 0.000 1.713 391 M HN 0.152 nan 8.290 nan 0.000 0.455 392 D N 3.635 124.149 120.400 0.190 0.000 2.382 392 D HA 0.015 4.655 4.640 0.000 0.000 0.240 392 D C 0.613 176.968 176.300 0.093 0.000 1.146 392 D CA 0.094 54.234 54.000 0.233 0.000 0.897 392 D CB 0.940 41.950 40.800 0.350 0.000 1.197 392 D HN 0.499 nan 8.370 nan 0.000 0.432 393 K N 0.218 120.672 120.400 0.090 0.000 2.152 393 K HA -0.141 4.179 4.320 0.000 0.000 0.206 393 K C 1.634 178.198 176.600 -0.061 0.000 1.048 393 K CA 1.628 57.886 56.287 -0.049 0.000 0.933 393 K CB -0.295 32.237 32.500 0.054 0.000 0.721 393 K HN 0.582 nan 8.250 nan 0.000 0.447 394 T N -1.628 112.926 114.554 -0.000 0.000 2.812 394 T HA -0.062 4.288 4.350 0.000 0.000 0.264 394 T C 1.570 176.220 174.700 -0.084 0.000 1.042 394 T CA 1.191 63.226 62.100 -0.108 0.000 1.140 394 T CB -0.312 68.363 68.868 -0.322 0.000 0.870 394 T HN 0.292 nan 8.240 nan 0.000 0.445 395 E N 0.965 121.195 120.200 0.050 0.000 2.150 395 E HA 0.010 4.360 4.350 0.000 0.000 0.193 395 E C 2.003 178.591 176.600 -0.020 0.000 0.985 395 E CA 0.596 57.044 56.400 0.080 0.000 0.814 395 E CB -0.296 29.492 29.700 0.147 0.000 0.752 395 E HN 0.275 nan 8.360 nan 0.000 0.466 396 L N 0.750 121.896 121.223 -0.128 0.000 1.976 396 L HA -0.065 4.275 4.340 0.000 0.000 0.209 396 L C 2.226 179.029 176.870 -0.112 0.000 1.071 396 L CA 2.394 57.102 54.840 -0.220 0.000 0.746 396 L CB -1.135 40.625 42.059 -0.498 0.000 0.890 396 L HN 0.121 nan 8.230 nan 0.000 0.432 397 G N -0.941 107.830 108.800 -0.048 0.000 2.556 397 G HA2 -0.356 3.604 3.960 0.000 0.000 0.220 397 G HA3 -0.356 3.604 3.960 0.000 0.000 0.220 397 G C 1.612 176.602 174.900 0.150 0.000 1.156 397 G CA 1.330 46.502 45.100 0.120 0.000 0.766 397 G HN 0.576 nan 8.290 nan 0.000 0.583 398 C N -0.058 119.285 119.300 0.071 0.000 2.432 398 C HA 0.103 4.563 4.460 0.000 0.000 0.277 398 C C 2.925 177.981 174.990 0.109 0.000 1.249 398 C CA 0.583 59.662 59.018 0.103 0.000 1.725 398 C CB -1.106 26.700 27.740 0.110 0.000 2.028 398 C HN 0.449 nan 8.230 nan 0.000 0.477 399 L N 0.266 121.520 121.223 0.052 0.000 2.046 399 L HA -0.170 4.170 4.340 0.000 0.000 0.208 399 L C 2.888 179.764 176.870 0.010 0.000 1.077 399 L CA 1.603 56.451 54.840 0.014 0.000 0.747 399 L CB -0.583 41.450 42.059 -0.044 0.000 0.896 399 L HN 0.392 nan 8.230 nan 0.000 0.432 400 R N -0.379 120.119 120.500 -0.004 0.000 2.115 400 R HA -0.099 4.241 4.340 0.000 0.000 0.230 400 R C 2.387 178.817 176.300 0.217 0.000 1.111 400 R CA 1.124 57.208 56.100 -0.025 0.000 0.976 400 R CB -0.430 29.689 30.300 -0.301 0.000 0.870 400 R HN 0.336 nan 8.270 nan 0.000 0.445 401 A N 1.609 124.597 122.820 0.279 0.000 1.877 401 A HA -0.142 4.178 4.320 0.000 0.000 0.216 401 A C 2.169 179.794 177.584 0.070 0.000 1.186 401 A CA 1.171 53.255 52.037 0.078 0.000 0.620 401 A CB -0.513 18.526 19.000 0.065 0.000 0.822 401 A HN 0.167 nan 8.150 nan 0.000 0.443 402 I N -0.340 120.327 120.570 0.163 0.000 2.194 402 I HA -0.260 3.910 4.170 0.000 0.000 0.246 402 I C 2.336 178.539 176.117 0.144 0.000 1.093 402 I CA 1.364 62.788 61.300 0.205 0.000 1.355 402 I CB -0.287 37.818 38.000 0.175 0.000 1.046 402 I HN 0.173 nan 8.210 nan 0.000 0.413 403 V N 0.626 120.580 119.914 0.066 0.000 2.427 403 V HA -0.250 3.870 4.120 0.000 0.000 0.248 403 V C 2.321 178.436 176.094 0.036 0.000 1.051 403 V CA 1.607 63.925 62.300 0.029 0.000 1.048 403 V CB -0.457 31.345 31.823 -0.036 0.000 0.666 403 V HN 0.396 nan 8.190 nan 0.000 0.456 404 L N -0.373 120.843 121.223 -0.012 0.000 2.083 404 L HA -0.016 4.324 4.340 0.000 0.000 0.209 404 L C 1.299 178.157 176.870 -0.020 0.000 1.083 404 L CA 1.793 56.575 54.840 -0.096 0.000 0.752 404 L CB -0.532 41.342 42.059 -0.309 0.000 0.899 404 L HN 0.275 nan 8.230 nan 0.000 0.433 405 F N 0.930 120.957 119.950 0.127 0.000 2.660 405 F HA 0.202 4.729 4.527 0.000 0.000 0.342 405 F C 0.491 176.357 175.800 0.111 0.000 1.195 405 F CA -0.829 57.249 58.000 0.130 0.000 1.300 405 F CB -0.552 38.518 39.000 0.116 0.000 1.616 405 F HN 0.148 nan 8.300 nan 0.000 0.592 406 N N 3.481 122.337 118.700 0.260 0.000 2.437 406 N HA 0.147 4.887 4.740 0.000 0.000 0.243 406 N C -1.627 173.976 175.510 0.154 0.000 1.041 406 N CA -2.473 50.681 53.050 0.175 0.000 0.940 406 N CB 0.909 39.469 38.487 0.122 0.000 1.133 406 N HN 0.020 nan 8.380 nan 0.000 0.506 407 P HA 0.031 nan 4.420 nan 0.000 0.242 407 P C -0.317 177.031 177.300 0.079 0.000 1.197 407 P CA 0.590 63.750 63.100 0.101 0.000 0.765 407 P CB 0.519 32.270 31.700 0.086 0.000 0.936 408 D N 0.207 120.654 120.400 0.077 0.000 2.349 408 D HA 0.083 4.723 4.640 0.000 0.000 0.215 408 D C 0.966 177.303 176.300 0.062 0.000 1.016 408 D CA 0.161 54.197 54.000 0.060 0.000 0.870 408 D CB -0.227 40.603 40.800 0.051 0.000 0.917 408 D HN 0.109 nan 8.370 nan 0.000 0.524 409 A N 1.745 124.611 122.820 0.077 0.000 2.548 409 A HA 0.014 4.334 4.320 0.000 0.000 0.247 409 A C 0.624 178.247 177.584 0.065 0.000 1.067 409 A CA -0.001 52.084 52.037 0.079 0.000 0.757 409 A CB 0.286 19.347 19.000 0.101 0.000 0.996 409 A HN -0.180 nan 8.150 nan 0.000 0.504 410 K N 1.569 122.003 120.400 0.057 0.000 2.350 410 K HA 0.379 4.699 4.320 0.000 0.000 0.279 410 K C 1.163 177.790 176.600 0.045 0.000 1.027 410 K CA 0.885 57.200 56.287 0.046 0.000 0.969 410 K CB 0.595 33.120 32.500 0.041 0.000 0.954 410 K HN 1.602 nan 8.250 nan 0.000 0.474 411 G N 1.611 110.434 108.800 0.038 0.000 2.176 411 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 411 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 411 G C 0.059 174.978 174.900 0.033 0.000 0.986 411 G CA -0.405 44.715 45.100 0.033 0.000 0.643 411 G HN 0.449 nan 8.290 nan 0.000 0.522 412 L N 1.790 123.036 121.223 0.039 0.000 2.499 412 L HA 0.246 4.586 4.340 0.000 0.000 0.273 412 L C 2.359 179.243 176.870 0.023 0.000 1.195 412 L CA 0.660 55.522 54.840 0.037 0.000 0.882 412 L CB 0.829 42.917 42.059 0.048 0.000 1.133 412 L HN 0.449 nan 8.230 nan 0.000 0.483 413 T N -2.100 112.463 114.554 0.014 0.000 2.915 413 T HA -0.110 4.240 4.350 0.000 0.000 0.269 413 T C 0.652 175.353 174.700 0.002 0.000 1.071 413 T CA 0.792 62.895 62.100 0.005 0.000 1.132 413 T CB 0.034 68.900 68.868 -0.003 0.000 0.878 413 T HN 0.530 nan 8.240 nan 0.000 0.479 414 D N 1.505 121.907 120.400 0.003 0.000 2.517 414 D HA 0.313 4.953 4.640 0.000 0.000 0.263 414 D C -2.089 174.212 176.300 0.002 0.000 1.233 414 D CA -2.105 51.892 54.000 -0.005 0.000 0.849 414 D CB 1.714 42.503 40.800 -0.019 0.000 1.261 414 D HN 0.076 nan 8.370 nan 0.000 0.516 415 P HA -0.055 nan 4.420 nan 0.000 0.217 415 P C 1.565 178.871 177.300 0.010 0.000 1.151 415 P CA 0.481 63.595 63.100 0.023 0.000 0.828 415 P CB 0.525 32.242 31.700 0.029 0.000 0.788 416 S N 0.016 115.715 115.700 -0.002 0.000 2.365 416 S HA -0.161 4.309 4.470 0.000 0.000 0.225 416 S C 1.817 176.393 174.600 -0.040 0.000 1.039 416 S CA 1.264 59.455 58.200 -0.015 0.000 1.033 416 S CB -1.141 62.048 63.200 -0.017 0.000 0.887 416 S HN 0.068 nan 8.310 nan 0.000 0.447 417 L N 1.645 122.837 121.223 -0.051 0.000 2.083 417 L HA -0.003 4.337 4.340 0.000 0.000 0.209 417 L C 2.118 178.914 176.870 -0.122 0.000 1.083 417 L CA 1.526 56.313 54.840 -0.089 0.000 0.752 417 L CB -0.777 41.233 42.059 -0.083 0.000 0.899 417 L HN 0.153 nan 8.230 nan 0.000 0.433 418 V N -0.088 119.784 119.914 -0.070 0.000 2.427 418 V HA -0.269 3.851 4.120 0.000 0.000 0.248 418 V C 2.557 178.616 176.094 -0.059 0.000 1.051 418 V CA 1.711 63.978 62.300 -0.056 0.000 1.048 418 V CB -0.690 31.170 31.823 0.062 0.000 0.666 418 V HN 0.646 nan 8.190 nan 0.000 0.456 419 E N 0.159 120.347 120.200 -0.021 0.000 2.077 419 E HA -0.220 4.130 4.350 0.000 0.000 0.193 419 E C 2.311 178.879 176.600 -0.053 0.000 0.989 419 E CA 1.721 58.126 56.400 0.007 0.000 0.800 419 E CB -0.303 29.411 29.700 0.023 0.000 0.746 419 E HN 0.459 nan 8.360 nan 0.000 0.452 420 S N -0.079 115.554 115.700 -0.112 0.000 2.368 420 S HA -0.043 4.427 4.470 0.000 0.000 0.224 420 S C 1.805 176.261 174.600 -0.239 0.000 1.029 420 S CA 0.969 59.073 58.200 -0.160 0.000 0.988 420 S CB -0.191 62.914 63.200 -0.158 0.000 0.838 420 S HN 0.306 nan 8.310 nan 0.000 0.462 421 L N 0.757 121.772 121.223 -0.346 0.000 2.093 421 L HA -0.070 4.270 4.340 0.000 0.000 0.208 421 L C 2.751 179.435 176.870 -0.310 0.000 1.085 421 L CA 1.147 55.676 54.840 -0.518 0.000 0.755 421 L CB -0.570 40.783 42.059 -1.176 0.000 0.904 421 L HN 0.284 nan 8.230 nan 0.000 0.435 422 R N 0.748 121.161 120.500 -0.145 0.000 2.094 422 R HA -0.213 4.127 4.340 0.000 0.000 0.239 422 R C 2.143 178.376 176.300 -0.112 0.000 1.137 422 R CA 1.978 58.147 56.100 0.114 0.000 0.943 422 R CB -0.137 30.296 30.300 0.220 0.000 0.850 422 R HN 0.437 nan 8.270 nan 0.000 0.433 423 E N 0.059 120.053 120.200 -0.344 0.000 2.118 423 E HA -0.208 4.142 4.350 0.000 0.000 0.195 423 E C 2.047 178.247 176.600 -0.667 0.000 0.992 423 E CA 1.384 57.247 56.400 -0.895 0.000 0.804 423 E CB 0.027 29.453 29.700 -0.456 0.000 0.741 423 E HN 0.360 nan 8.360 nan 0.000 0.458 424 K N 0.380 120.580 120.400 -0.334 0.000 2.148 424 K HA -0.084 4.237 4.320 0.000 0.000 0.204 424 K C 2.146 178.681 176.600 -0.107 0.000 1.050 424 K CA 0.845 57.012 56.287 -0.201 0.000 0.942 424 K CB 0.081 32.487 32.500 -0.157 0.000 0.724 424 K HN -0.028 nan 8.250 nan 0.000 0.446 425 V N 1.254 121.144 119.914 -0.040 0.000 2.270 425 V HA -0.277 3.843 4.120 0.000 0.000 0.245 425 V C 2.250 178.438 176.094 0.156 0.000 1.043 425 V CA 1.831 64.192 62.300 0.102 0.000 1.014 425 V CB -0.775 31.185 31.823 0.229 0.000 0.645 425 V HN 0.325 nan 8.190 nan 0.000 0.447 426 Y N 1.479 121.889 120.300 0.184 0.000 2.200 426 Y HA 0.045 4.595 4.550 0.000 0.000 0.290 426 Y C 2.463 178.482 175.900 0.198 0.000 1.137 426 Y CA 0.938 59.212 58.100 0.290 0.000 1.163 426 Y CB -1.599 37.075 38.460 0.356 0.000 0.988 426 Y HN 0.055 nan 8.280 nan 0.000 0.518 427 A N 0.964 123.828 122.820 0.073 0.000 1.892 427 A HA -0.288 4.032 4.320 0.000 0.000 0.218 427 A C 2.619 180.194 177.584 -0.015 0.000 1.188 427 A CA 2.927 54.957 52.037 -0.011 0.000 0.631 427 A CB -1.576 17.372 19.000 -0.087 0.000 0.822 427 A HN 0.637 nan 8.150 nan 0.000 0.447 428 S N -0.590 115.120 115.700 0.018 0.000 2.370 428 S HA -0.148 4.322 4.470 0.000 0.000 0.226 428 S C 1.993 176.658 174.600 0.109 0.000 1.033 428 S CA 1.465 59.693 58.200 0.046 0.000 1.011 428 S CB -0.481 62.741 63.200 0.037 0.000 0.852 428 S HN 0.504 nan 8.310 nan 0.000 0.457 429 L N 1.158 122.485 121.223 0.173 0.000 2.046 429 L HA -0.101 4.239 4.340 0.000 0.000 0.208 429 L C 2.590 179.609 176.870 0.248 0.000 1.077 429 L CA 2.463 57.474 54.840 0.284 0.000 0.747 429 L CB -0.939 41.364 42.059 0.407 0.000 0.896 429 L HN 0.593 nan 8.230 nan 0.000 0.432 430 E N -0.076 120.071 120.200 -0.088 0.000 2.031 430 E HA -0.270 4.080 4.350 0.000 0.000 0.193 430 E C 2.104 178.619 176.600 -0.142 0.000 0.994 430 E CA 1.868 57.973 56.400 -0.492 0.000 0.800 430 E CB 0.061 29.138 29.700 -1.037 0.000 0.752 430 E HN 0.621 nan 8.360 nan 0.000 0.447 431 E N 0.533 120.695 120.200 -0.064 0.000 2.058 431 E HA -0.261 4.089 4.350 0.000 0.000 0.194 431 E C 1.656 178.291 176.600 0.059 0.000 0.997 431 E CA 1.583 57.980 56.400 -0.005 0.000 0.801 431 E CB -1.314 28.392 29.700 0.010 0.000 0.746 431 E HN 0.559 nan 8.360 nan 0.000 0.450 432 Y N 0.407 120.715 120.300 0.013 0.000 2.151 432 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 432 Y C 2.586 178.540 175.900 0.089 0.000 1.166 432 Y CA 1.829 59.959 58.100 0.049 0.000 1.163 432 Y CB -0.773 37.734 38.460 0.078 0.000 0.974 432 Y HN 0.378 nan 8.280 nan 0.000 0.511 433 C N 0.596 119.943 119.300 0.079 0.000 2.440 433 C HA -0.104 4.356 4.460 0.000 0.000 0.278 433 C C 2.573 177.584 174.990 0.034 0.000 1.295 433 C CA 1.151 60.222 59.018 0.089 0.000 1.738 433 C CB -0.867 27.013 27.740 0.234 0.000 1.987 433 C HN 0.501 nan 8.230 nan 0.000 0.492 434 K N 0.448 120.846 120.400 -0.003 0.000 2.217 434 K HA -0.138 4.182 4.320 0.000 0.000 0.202 434 K C 2.076 178.644 176.600 -0.053 0.000 1.051 434 K CA 0.981 57.259 56.287 -0.015 0.000 0.952 434 K CB -0.159 32.327 32.500 -0.024 0.000 0.736 434 K HN 0.445 nan 8.250 nan 0.000 0.453 435 Q N 1.235 120.977 119.800 -0.095 0.000 2.062 435 Q HA -0.176 4.164 4.340 0.000 0.000 0.196 435 Q C 2.028 177.902 176.000 -0.211 0.000 0.967 435 Q CA 1.565 57.294 55.803 -0.123 0.000 0.832 435 Q CB 0.069 28.748 28.738 -0.098 0.000 0.899 435 Q HN 0.100 nan 8.270 nan 0.000 0.442 436 Q N -1.290 118.287 119.800 -0.372 0.000 2.250 436 Q HA 0.036 4.376 4.340 0.000 0.000 0.200 436 Q C -0.271 175.309 176.000 -0.700 0.000 0.941 436 Q CA 0.984 56.422 55.803 -0.608 0.000 0.872 436 Q CB 0.354 28.498 28.738 -0.991 0.000 0.965 436 Q HN 0.517 nan 8.270 nan 0.000 0.480 437 Y N 0.043 120.251 120.300 -0.154 0.000 2.516 437 Y HA 0.314 4.864 4.550 -0.000 0.000 0.341 437 Y C -1.815 174.054 175.900 -0.051 0.000 0.912 437 Y CA -1.882 56.168 58.100 -0.083 0.000 1.167 437 Y CB 1.192 39.614 38.460 -0.063 0.000 1.195 437 Y HN 0.199 nan 8.280 nan 0.000 0.610 438 P HA -0.205 nan 4.420 nan 0.000 0.218 438 P C 0.516 177.840 177.300 0.039 0.000 1.148 438 P CA 1.541 64.652 63.100 0.018 0.000 0.822 438 P CB 0.350 32.041 31.700 -0.015 0.000 0.784 439 E N -0.100 120.130 120.200 0.051 0.000 2.510 439 E HA -0.124 4.226 4.350 0.000 0.000 0.202 439 E C 0.638 177.270 176.600 0.055 0.000 1.072 439 E CA 0.717 57.147 56.400 0.049 0.000 0.883 439 E CB -0.827 28.903 29.700 0.050 0.000 0.818 439 E HN 0.455 nan 8.360 nan 0.000 0.548 440 Q N 0.657 120.500 119.800 0.071 0.000 3.064 440 Q HA 0.162 4.502 4.340 0.000 0.000 0.258 440 Q C -1.908 174.125 176.000 0.054 0.000 0.972 440 Q CA -1.627 54.207 55.803 0.052 0.000 0.761 440 Q CB 1.261 30.021 28.738 0.038 0.000 1.281 440 Q HN 0.080 nan 8.270 nan 0.000 0.455 441 P HA -0.182 nan 4.420 nan 0.000 0.216 441 P C 0.862 178.201 177.300 0.065 0.000 1.150 441 P CA 1.302 64.430 63.100 0.048 0.000 0.843 441 P CB 0.270 31.991 31.700 0.035 0.000 0.787 442 G N -0.473 108.359 108.800 0.053 0.000 3.383 442 G HA2 0.005 3.965 3.960 0.000 0.000 0.251 442 G HA3 0.005 3.965 3.960 0.000 0.000 0.251 442 G C 1.528 176.462 174.900 0.058 0.000 1.203 442 G CA -0.273 44.862 45.100 0.059 0.000 0.852 442 G HN 0.212 nan 8.290 nan 0.000 0.531 443 R N -0.422 120.120 120.500 0.070 0.000 2.075 443 R HA -0.072 4.268 4.340 0.000 0.000 0.232 443 R C 1.954 178.312 176.300 0.097 0.000 1.126 443 R CA 1.126 57.252 56.100 0.044 0.000 0.963 443 R CB -0.361 29.946 30.300 0.011 0.000 0.858 443 R HN 0.315 nan 8.270 nan 0.000 0.435 444 F N 1.151 121.110 119.950 0.014 0.000 2.046 444 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 444 F C 2.111 177.914 175.800 0.005 0.000 1.123 444 F CA 1.804 59.822 58.000 0.031 0.000 1.199 444 F CB -0.802 38.229 39.000 0.052 0.000 0.972 444 F HN 0.119 nan 8.300 nan 0.000 0.474 445 A N 0.317 123.089 122.820 -0.080 0.000 1.908 445 A HA -0.282 4.038 4.320 0.000 0.000 0.218 445 A C 2.293 179.771 177.584 -0.177 0.000 1.181 445 A CA 2.098 54.018 52.037 -0.196 0.000 0.627 445 A CB -1.014 17.962 19.000 -0.041 0.000 0.818 445 A HN 0.558 nan 8.150 nan 0.000 0.445 446 K N -0.156 120.187 120.400 -0.095 0.000 2.044 446 K HA -0.140 4.180 4.320 0.000 0.000 0.210 446 K C 1.852 178.385 176.600 -0.111 0.000 1.049 446 K CA 1.762 57.998 56.287 -0.085 0.000 0.927 446 K CB -0.411 32.056 32.500 -0.055 0.000 0.713 446 K HN 0.459 nan 8.250 nan 0.000 0.443 447 L N 0.453 121.603 121.223 -0.122 0.000 2.017 447 L HA -0.200 4.140 4.340 0.000 0.000 0.208 447 L C 2.455 179.218 176.870 -0.177 0.000 1.073 447 L CA 0.659 55.425 54.840 -0.123 0.000 0.745 447 L CB -0.519 41.494 42.059 -0.076 0.000 0.894 447 L HN 0.193 nan 8.230 nan 0.000 0.432 448 L N -0.354 120.693 121.223 -0.294 0.000 2.043 448 L HA -0.221 4.119 4.340 0.000 0.000 0.212 448 L C 2.252 179.003 176.870 -0.198 0.000 1.075 448 L CA 1.742 56.400 54.840 -0.302 0.000 0.752 448 L CB -0.676 41.098 42.059 -0.475 0.000 0.891 448 L HN 0.189 nan 8.230 nan 0.000 0.432 449 L N -1.464 119.657 121.223 -0.171 0.000 2.622 449 L HA -0.097 4.243 4.340 0.000 0.000 0.233 449 L C 2.067 178.875 176.870 -0.103 0.000 1.156 449 L CA 0.123 54.889 54.840 -0.123 0.000 0.866 449 L CB -0.250 41.747 42.059 -0.104 0.000 0.980 449 L HN 0.114 nan 8.230 nan 0.000 0.448 450 R N -0.409 120.025 120.500 -0.109 0.000 2.299 450 R HA 0.059 4.399 4.340 0.000 0.000 0.197 450 R C 1.821 178.059 176.300 -0.103 0.000 0.971 450 R CA 0.534 56.575 56.100 -0.098 0.000 1.030 450 R CB -0.050 30.193 30.300 -0.095 0.000 0.932 450 R HN 0.302 nan 8.270 nan 0.000 0.477 451 L N -0.197 120.963 121.223 -0.105 0.000 2.131 451 L HA 0.049 4.389 4.340 0.000 0.000 0.206 451 L C -0.883 175.935 176.870 -0.088 0.000 1.087 451 L CA 0.713 55.493 54.840 -0.099 0.000 0.767 451 L CB -0.766 41.237 42.059 -0.094 0.000 0.917 451 L HN 0.110 nan 8.230 nan 0.000 0.441 452 P HA -0.164 nan 4.420 nan 0.000 0.216 452 P C 1.546 178.803 177.300 -0.072 0.000 1.153 452 P CA 1.668 64.728 63.100 -0.068 0.000 0.848 452 P CB 0.014 31.678 31.700 -0.060 0.000 0.787 453 A N -0.172 122.601 122.820 -0.077 0.000 1.892 453 A HA -0.224 4.096 4.320 0.000 0.000 0.218 453 A C 2.147 179.668 177.584 -0.104 0.000 1.188 453 A CA 1.880 53.867 52.037 -0.083 0.000 0.631 453 A CB -1.794 17.157 19.000 -0.082 0.000 0.822 453 A HN 0.193 nan 8.150 nan 0.000 0.447 454 L N -0.524 120.627 121.223 -0.119 0.000 2.187 454 L HA -0.121 4.219 4.340 0.000 0.000 0.213 454 L C 2.316 179.100 176.870 -0.144 0.000 1.100 454 L CA 2.453 57.203 54.840 -0.151 0.000 0.765 454 L CB -0.598 41.366 42.059 -0.160 0.000 0.904 454 L HN 0.432 nan 8.230 nan 0.000 0.437 455 R N -0.688 119.747 120.500 -0.108 0.000 2.062 455 R HA -0.036 4.304 4.340 0.000 0.000 0.229 455 R C 2.212 178.463 176.300 -0.082 0.000 1.128 455 R CA 1.791 57.838 56.100 -0.089 0.000 0.960 455 R CB -0.717 29.545 30.300 -0.062 0.000 0.855 455 R HN 0.484 nan 8.270 nan 0.000 0.432 456 S N 0.644 116.299 115.700 -0.074 0.000 2.351 456 S HA -0.157 4.313 4.470 0.000 0.000 0.220 456 S C 2.040 176.592 174.600 -0.080 0.000 1.035 456 S CA 1.621 59.785 58.200 -0.061 0.000 1.031 456 S CB -0.541 62.628 63.200 -0.051 0.000 0.928 456 S HN 0.267 nan 8.310 nan 0.000 0.433 457 I N 2.268 122.773 120.570 -0.108 0.000 2.113 457 I HA -0.228 3.942 4.170 0.000 0.000 0.242 457 I C 2.764 178.774 176.117 -0.179 0.000 1.064 457 I CA 1.473 62.685 61.300 -0.146 0.000 1.320 457 I CB -1.040 36.858 38.000 -0.170 0.000 1.028 457 I HN 0.420 nan 8.210 nan 0.000 0.406 458 G N 0.556 109.246 108.800 -0.184 0.000 2.513 458 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 458 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 458 G C 1.692 176.502 174.900 -0.150 0.000 1.160 458 G CA 1.006 45.982 45.100 -0.206 0.000 0.767 458 G HN 0.317 nan 8.290 nan 0.000 0.571 459 L N -0.346 120.824 121.223 -0.089 0.000 2.027 459 L HA -0.033 4.307 4.340 0.000 0.000 0.206 459 L C 3.021 179.884 176.870 -0.011 0.000 1.074 459 L CA 1.467 56.286 54.840 -0.035 0.000 0.745 459 L CB -0.269 41.781 42.059 -0.014 0.000 0.898 459 L HN 0.166 nan 8.230 nan 0.000 0.433 460 K N -0.917 119.473 120.400 -0.017 0.000 2.097 460 K HA -0.158 4.162 4.320 0.000 0.000 0.206 460 K C 2.152 178.800 176.600 0.080 0.000 1.049 460 K CA 1.454 57.773 56.287 0.054 0.000 0.933 460 K CB -0.404 32.117 32.500 0.035 0.000 0.717 460 K HN 0.316 nan 8.250 nan 0.000 0.442 461 C N 0.922 120.137 119.300 -0.140 0.000 2.403 461 C HA -0.129 4.331 4.460 0.000 0.000 0.277 461 C C 2.190 177.229 174.990 0.083 0.000 1.248 461 C CA 0.692 59.530 59.018 -0.301 0.000 1.762 461 C CB -0.882 26.557 27.740 -0.502 0.000 2.014 461 C HN 0.450 nan 8.230 nan 0.000 0.486 462 L N 0.263 121.526 121.223 0.066 0.000 2.549 462 L HA -0.094 4.246 4.340 0.000 0.000 0.229 462 L C 1.765 178.722 176.870 0.145 0.000 1.158 462 L CA 1.300 56.222 54.840 0.137 0.000 0.842 462 L CB -0.603 41.521 42.059 0.108 0.000 0.952 462 L HN 0.544 nan 8.230 nan 0.000 0.452 463 E N -1.577 118.699 120.200 0.127 0.000 2.548 463 E HA 0.159 4.509 4.350 0.000 0.000 0.206 463 E C -0.415 175.926 176.600 -0.431 0.000 1.005 463 E CA -0.057 56.282 56.400 -0.102 0.000 0.951 463 E CB 0.518 30.121 29.700 -0.161 0.000 1.035 463 E HN 0.414 nan 8.360 nan 0.000 0.470 464 H N 0.568 119.822 119.070 0.307 0.000 2.934 464 H HA 0.088 4.644 4.556 0.000 0.000 0.340 464 H C 0.516 176.037 175.328 0.321 0.000 1.008 464 H CA -0.709 55.525 56.048 0.309 0.000 1.317 464 H CB 1.828 31.812 29.762 0.370 0.000 1.670 464 H HN -0.024 nan 8.280 nan 0.000 0.516 465 L N 2.372 123.760 121.223 0.275 0.000 2.189 465 L HA -0.197 4.143 4.340 0.000 0.000 0.214 465 L C 2.210 179.207 176.870 0.212 0.000 1.097 465 L CA 1.301 56.269 54.840 0.214 0.000 0.764 465 L CB -1.247 40.879 42.059 0.113 0.000 0.900 465 L HN 0.576 nan 8.230 nan 0.000 0.436 466 F N 0.014 119.984 119.950 0.034 0.000 2.091 466 F HA -0.295 4.232 4.527 0.000 0.000 0.299 466 F C 2.135 177.875 175.800 -0.100 0.000 1.103 466 F CA 1.580 59.488 58.000 -0.154 0.000 1.228 466 F CB -0.546 38.185 39.000 -0.447 0.000 0.984 466 F HN 0.054 nan 8.300 nan 0.000 0.477 467 F N -0.880 119.205 119.950 0.225 0.000 2.699 467 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 467 F C 2.042 177.884 175.800 0.071 0.000 1.154 467 F CA 0.491 58.566 58.000 0.124 0.000 1.457 467 F CB -0.941 38.226 39.000 0.279 0.000 1.106 467 F HN 0.076 nan 8.300 nan 0.000 0.585 468 F N 1.575 121.580 119.950 0.092 0.000 2.202 468 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 468 F C 2.034 177.827 175.800 -0.013 0.000 1.082 468 F CA 1.573 59.618 58.000 0.075 0.000 1.313 468 F CB -0.285 38.742 39.000 0.046 0.000 1.024 468 F HN -0.170 nan 8.300 nan 0.000 0.495 469 K N 0.159 120.619 120.400 0.100 0.000 2.280 469 K HA -0.105 4.215 4.320 0.000 0.000 0.202 469 K C 1.744 178.284 176.600 -0.100 0.000 1.047 469 K CA 1.292 57.547 56.287 -0.055 0.000 0.942 469 K CB -0.105 32.194 32.500 -0.336 0.000 0.739 469 K HN 0.399 nan 8.250 nan 0.000 0.457 470 L N -0.045 121.141 121.223 -0.061 0.000 2.357 470 L HA 0.161 4.501 4.340 0.000 0.000 0.211 470 L C 1.882 178.791 176.870 0.066 0.000 1.075 470 L CA 0.495 55.334 54.840 -0.003 0.000 0.830 470 L CB 0.121 42.222 42.059 0.070 0.000 0.996 470 L HN 0.187 nan 8.230 nan 0.000 0.467 471 I N -4.392 116.201 120.570 0.039 0.000 4.541 471 I HA 0.503 4.673 4.170 0.000 0.000 0.337 471 I C 0.860 176.999 176.117 0.037 0.000 1.338 471 I CA -0.145 61.177 61.300 0.036 0.000 1.244 471 I CB 0.349 38.319 38.000 -0.050 0.000 1.417 471 I HN 0.103 nan 8.210 nan 0.000 0.501 472 G N 3.168 111.771 108.800 -0.328 0.000 2.692 472 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 472 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 472 G C -0.557 174.124 174.900 -0.365 0.000 1.340 472 G CA 0.395 44.970 45.100 -0.875 0.000 0.896 472 G HN 0.768 nan 8.290 nan 0.000 0.570 473 D N -1.420 118.824 120.400 -0.259 0.000 2.564 473 D HA 0.561 5.201 4.640 0.000 0.000 0.273 473 D C 0.837 176.949 176.300 -0.314 0.000 1.192 473 D CA 0.136 54.197 54.000 0.101 0.000 1.080 473 D CB 0.002 40.929 40.800 0.211 0.000 1.160 473 D HN 0.870 nan 8.370 nan 0.000 0.607 474 T N -0.492 113.761 114.554 -0.502 0.000 2.902 474 T HA 0.266 4.616 4.350 0.000 0.000 0.301 474 T C -2.301 171.937 174.700 -0.769 0.000 1.012 474 T CA -0.993 60.420 62.100 -1.146 0.000 1.151 474 T CB -0.186 68.381 68.868 -0.502 0.000 0.946 474 T HN 0.138 nan 8.240 nan 0.000 0.542 475 P HA 0.210 nan 4.420 nan 0.000 0.271 475 P C -0.261 176.910 177.300 -0.216 0.000 1.218 475 P CA -0.589 62.250 63.100 -0.434 0.000 0.780 475 P CB 0.200 31.689 31.700 -0.353 0.000 0.901 476 I N -0.403 120.113 120.570 -0.090 0.000 2.365 476 I HA 0.256 4.426 4.170 0.000 0.000 0.291 476 I C 0.876 177.023 176.117 0.050 0.000 1.004 476 I CA -0.572 60.714 61.300 -0.024 0.000 1.311 476 I CB 0.063 38.054 38.000 -0.015 0.000 1.401 476 I HN 0.240 nan 8.210 nan 0.000 0.491 477 D N 4.891 125.308 120.400 0.027 0.000 2.633 477 D HA -0.295 4.345 4.640 0.000 0.000 0.206 477 D C 2.159 178.496 176.300 0.061 0.000 1.055 477 D CA 3.456 57.479 54.000 0.039 0.000 0.903 477 D CB -0.512 40.303 40.800 0.026 0.000 1.115 477 D HN 0.904 nan 8.370 nan 0.000 0.479 478 T N -0.554 114.039 114.554 0.065 0.000 2.624 478 T HA -0.291 4.059 4.350 0.000 0.000 0.266 478 T C 1.952 176.716 174.700 0.107 0.000 1.050 478 T CA 2.330 64.474 62.100 0.074 0.000 1.163 478 T CB -1.004 67.910 68.868 0.078 0.000 0.861 478 T HN 0.144 nan 8.240 nan 0.000 0.443 479 F N 1.062 121.005 119.950 -0.013 0.000 2.113 479 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 479 F C 2.270 178.068 175.800 -0.003 0.000 1.103 479 F CA 0.935 58.929 58.000 -0.010 0.000 1.248 479 F CB -0.304 38.684 39.000 -0.021 0.000 0.999 479 F HN 0.207 nan 8.300 nan 0.000 0.475 480 L N -0.562 120.702 121.223 0.070 0.000 2.042 480 L HA -0.273 4.067 4.340 0.000 0.000 0.210 480 L C 2.474 179.310 176.870 -0.057 0.000 1.076 480 L CA 1.449 56.282 54.840 -0.012 0.000 0.749 480 L CB -0.600 41.495 42.059 0.060 0.000 0.893 480 L HN 0.227 nan 8.230 nan 0.000 0.432 481 M N 0.986 120.569 119.600 -0.029 0.000 2.514 481 M HA -0.204 4.276 4.480 0.000 0.000 0.259 481 M C 1.582 177.840 176.300 -0.070 0.000 1.073 481 M CA 1.859 57.140 55.300 -0.032 0.000 1.049 481 M CB -0.634 31.959 32.600 -0.011 0.000 1.392 481 M HN 0.274 nan 8.290 nan 0.000 0.466 482 E N -0.603 119.509 120.200 -0.146 0.000 2.528 482 E HA 0.357 4.707 4.350 0.000 0.000 0.237 482 E C 1.119 177.641 176.600 -0.130 0.000 1.408 482 E CA 0.712 57.010 56.400 -0.170 0.000 1.571 482 E CB -1.495 28.030 29.700 -0.292 0.000 1.395 482 E HN 0.752 nan 8.360 nan 0.000 0.438 483 M N -0.805 118.757 119.600 -0.063 0.000 2.371 483 M HA 0.672 5.152 4.480 0.000 0.000 0.246 483 M C 1.457 177.748 176.300 -0.015 0.000 1.103 483 M CA 0.900 56.195 55.300 -0.008 0.000 1.010 483 M CB -0.986 31.645 32.600 0.051 0.000 1.457 483 M HN 0.852 nan 8.290 nan 0.000 0.486 484 L N 0.000 121.203 121.223 -0.033 0.000 2.949 484 L HA 0.000 4.340 4.340 0.000 0.000 0.249 484 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 484 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 484 L HN 0.000 nan 8.230 nan 0.000 0.502