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_A 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 0.000 176.380 176.300 0.134 0.000 2.045 266 D CA 0.000 54.049 54.000 0.082 0.000 0.868 266 D CB 0.000 40.826 40.800 0.043 0.000 0.688 267 M N 1.250 120.887 119.600 0.062 0.000 2.067 267 M HA 0.439 4.918 4.480 -0.000 0.000 0.214 267 M C -2.914 173.404 176.300 0.030 0.000 0.891 267 M CA -1.884 53.453 55.300 0.062 0.000 0.697 267 M CB 1.960 34.589 32.600 0.047 0.000 1.616 267 M HN 0.318 nan 8.290 nan 0.000 0.354 268 P HA 0.143 nan 4.420 nan 0.000 0.282 268 P C 1.047 178.342 177.300 -0.009 0.000 1.274 268 P CA -0.308 62.794 63.100 0.005 0.000 0.770 268 P CB 0.915 32.614 31.700 -0.003 0.000 0.867 269 V N 2.382 122.287 119.914 -0.014 0.000 2.392 269 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 269 V C 2.092 178.136 176.094 -0.083 0.000 1.059 269 V CA 2.002 64.260 62.300 -0.071 0.000 1.051 269 V CB -1.514 30.215 31.823 -0.156 0.000 0.658 269 V HN 0.522 nan 8.190 nan 0.000 0.455 270 E N 2.207 122.381 120.200 -0.043 0.000 2.204 270 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 270 E C 2.190 178.769 176.600 -0.035 0.000 0.990 270 E CA 1.985 58.366 56.400 -0.032 0.000 0.821 270 E CB -0.660 29.038 29.700 -0.004 0.000 0.750 270 E HN 0.699 nan 8.360 nan 0.000 0.477 271 K N 1.899 122.276 120.400 -0.038 0.000 2.155 271 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 271 K C 2.166 178.730 176.600 -0.060 0.000 1.052 271 K CA 1.171 57.429 56.287 -0.048 0.000 0.948 271 K CB -0.676 31.791 32.500 -0.055 0.000 0.728 271 K HN 0.119 nan 8.250 nan 0.000 0.448 272 I N 1.309 121.845 120.570 -0.056 0.000 2.252 272 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 272 I C 3.305 179.410 176.117 -0.019 0.000 1.102 272 I CA 1.855 63.126 61.300 -0.049 0.000 1.385 272 I CB -1.341 36.641 38.000 -0.030 0.000 1.064 272 I HN 0.608 nan 8.210 nan 0.000 0.414 273 Q N 1.157 120.931 119.800 -0.043 0.000 2.096 273 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 273 Q C 2.307 178.306 176.000 -0.002 0.000 0.982 273 Q CA 2.460 58.244 55.803 -0.032 0.000 0.850 273 Q CB -1.577 27.129 28.738 -0.053 0.000 0.901 273 Q HN 0.703 nan 8.270 nan 0.000 0.422 274 E N 0.279 120.472 120.200 -0.010 0.000 2.150 274 E HA 0.199 4.549 4.350 -0.000 0.000 0.193 274 E C 2.440 179.044 176.600 0.007 0.000 0.985 274 E CA 1.884 58.282 56.400 -0.003 0.000 0.814 274 E CB -0.927 28.765 29.700 -0.014 0.000 0.752 274 E HN 1.056 nan 8.360 nan 0.000 0.466 275 A N 0.993 123.808 122.820 -0.008 0.000 1.883 275 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 275 A C 2.214 179.902 177.584 0.173 0.000 1.186 275 A CA 1.787 53.822 52.037 -0.004 0.000 0.624 275 A CB -0.264 18.623 19.000 -0.189 0.000 0.822 275 A HN 0.399 nan 8.150 nan 0.000 0.444 276 E N -0.639 119.682 120.200 0.203 0.000 2.097 276 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 276 E C 2.065 178.720 176.600 0.091 0.000 1.000 276 E CA 1.305 57.807 56.400 0.170 0.000 0.804 276 E CB -0.348 29.395 29.700 0.071 0.000 0.740 276 E HN 0.516 nan 8.360 nan 0.000 0.454 277 M N -0.419 119.219 119.600 0.063 0.000 2.193 277 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 277 M C 2.276 178.604 176.300 0.047 0.000 1.071 277 M CA 0.955 56.281 55.300 0.044 0.000 1.140 277 M CB -1.140 31.479 32.600 0.032 0.000 1.369 277 M HN 0.026 nan 8.290 nan 0.000 0.423 278 A N 0.029 122.879 122.820 0.050 0.000 2.084 278 A HA -0.021 4.299 4.320 -0.000 0.000 0.221 278 A C 1.966 179.584 177.584 0.056 0.000 1.161 278 A CA 2.075 54.138 52.037 0.045 0.000 0.653 278 A CB -1.112 17.910 19.000 0.036 0.000 0.802 278 A HN 0.440 nan 8.150 nan 0.000 0.457 279 V N -2.109 117.850 119.914 0.075 0.000 3.380 279 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 279 V C 0.701 176.820 176.094 0.043 0.000 1.434 279 V CA 0.908 63.249 62.300 0.069 0.000 1.075 279 V CB -1.078 30.809 31.823 0.106 0.000 0.954 279 V HN 0.524 nan 8.190 nan 0.000 0.444 280 E N 1.394 121.617 120.200 0.040 0.000 2.324 280 E HA 0.547 4.897 4.350 -0.000 0.000 0.271 280 E C -0.828 175.791 176.600 0.032 0.000 1.028 280 E CA -0.495 55.924 56.400 0.032 0.000 0.890 280 E CB -0.936 28.785 29.700 0.035 0.000 1.004 280 E HN 1.024 nan 8.360 nan 0.000 0.431 303 K N 1.453 121.894 120.400 0.068 0.000 2.209 303 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 303 K C 1.983 178.634 176.600 0.084 0.000 1.048 303 K CA 1.757 58.093 56.287 0.082 0.000 0.940 303 K CB 0.014 32.550 32.500 0.059 0.000 0.729 303 K HN 0.156 nan 8.250 nan 0.000 0.451 304 Q N 0.847 120.690 119.800 0.073 0.000 2.077 304 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 304 Q C 2.237 178.300 176.000 0.105 0.000 0.989 304 Q CA 1.911 57.761 55.803 0.078 0.000 0.853 304 Q CB -0.461 28.326 28.738 0.080 0.000 0.907 304 Q HN 0.333 nan 8.270 nan 0.000 0.418 305 L N 0.371 121.679 121.223 0.142 0.000 2.043 305 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 305 L C 2.473 179.420 176.870 0.128 0.000 1.075 305 L CA 0.956 55.898 54.840 0.170 0.000 0.752 305 L CB -0.605 41.609 42.059 0.260 0.000 0.891 305 L HN 0.133 nan 8.230 nan 0.000 0.432 306 V N -0.332 119.657 119.914 0.125 0.000 2.287 306 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 306 V C 2.748 178.883 176.094 0.067 0.000 1.053 306 V CA 2.510 64.854 62.300 0.073 0.000 1.027 306 V CB -0.714 31.158 31.823 0.081 0.000 0.646 306 V HN 0.656 nan 8.190 nan 0.000 0.447 307 T N -1.447 113.151 114.554 0.074 0.000 2.951 307 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 307 T C 1.933 176.692 174.700 0.099 0.000 1.073 307 T CA 1.066 63.211 62.100 0.074 0.000 1.134 307 T CB -0.173 68.729 68.868 0.056 0.000 0.884 307 T HN 0.311 nan 8.240 nan 0.000 0.479 308 L N 0.735 122.012 121.223 0.090 0.000 2.017 308 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 308 L C 2.739 179.716 176.870 0.179 0.000 1.073 308 L CA 1.524 56.433 54.840 0.116 0.000 0.745 308 L CB -0.537 41.581 42.059 0.099 0.000 0.894 308 L HN 0.245 nan 8.230 nan 0.000 0.432 309 V N 0.347 120.326 119.914 0.108 0.000 2.343 309 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 309 V C 3.010 179.138 176.094 0.057 0.000 1.051 309 V CA 2.180 64.522 62.300 0.071 0.000 1.036 309 V CB -1.105 30.733 31.823 0.025 0.000 0.654 309 V HN 0.643 nan 8.190 nan 0.000 0.451 310 E N -0.610 119.630 120.200 0.067 0.000 2.058 310 E HA -0.379 3.971 4.350 -0.000 0.000 0.194 310 E C 1.751 178.379 176.600 0.047 0.000 0.997 310 E CA 1.978 58.409 56.400 0.050 0.000 0.801 310 E CB -1.209 28.527 29.700 0.059 0.000 0.746 310 E HN 0.800 nan 8.360 nan 0.000 0.450 311 W N 1.093 122.342 121.300 -0.085 0.000 2.315 311 W HA -0.117 4.543 4.660 -0.000 0.000 0.323 311 W C 2.748 179.153 176.519 -0.189 0.000 1.233 311 W CA 2.927 60.199 57.345 -0.122 0.000 1.267 311 W CB -0.550 28.830 29.460 -0.132 0.000 1.160 311 W HN 0.380 nan 8.180 nan 0.000 0.474 312 A N 0.504 123.118 122.820 -0.343 0.000 1.940 312 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 312 A C 1.972 179.162 177.584 -0.655 0.000 1.176 312 A CA 2.230 53.697 52.037 -0.950 0.000 0.631 312 A CB -0.869 17.593 19.000 -0.896 0.000 0.814 312 A HN 0.451 nan 8.150 nan 0.000 0.446 313 K N -0.639 119.633 120.400 -0.214 0.000 2.103 313 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 313 K C 1.908 178.451 176.600 -0.094 0.000 1.048 313 K CA 1.588 57.868 56.287 -0.011 0.000 0.930 313 K CB -0.173 32.330 32.500 0.005 0.000 0.716 313 K HN 0.442 nan 8.250 nan 0.000 0.444 314 R N 0.307 120.677 120.500 -0.217 0.000 2.313 314 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 314 R C -0.086 176.037 176.300 -0.294 0.000 0.958 314 R CA 0.016 55.989 56.100 -0.213 0.000 1.047 314 R CB -0.012 30.179 30.300 -0.182 0.000 0.955 314 R HN 0.031 nan 8.270 nan 0.000 0.481 315 I N 2.478 122.794 120.570 -0.423 0.000 2.416 315 I HA 0.114 4.283 4.170 -0.000 0.000 0.288 315 I C -2.079 173.998 176.117 -0.066 0.000 1.051 315 I CA -2.794 58.305 61.300 -0.334 0.000 1.375 315 I CB 0.748 38.398 38.000 -0.582 0.000 1.407 315 I HN -0.232 nan 8.210 nan 0.000 0.516 316 P HA 0.019 nan 4.420 nan 0.000 0.261 316 P C -0.259 177.062 177.300 0.035 0.000 1.183 316 P CA 0.718 63.743 63.100 -0.125 0.000 0.761 316 P CB 0.116 31.738 31.700 -0.130 0.000 0.785 317 H N -0.460 118.659 119.070 0.081 0.000 4.291 317 H HA -0.252 4.304 4.556 -0.000 0.000 0.127 317 H C 0.976 176.385 175.328 0.135 0.000 0.703 317 H CA 1.045 57.129 56.048 0.060 0.000 1.250 317 H CB -2.244 27.504 29.762 -0.022 0.000 0.705 317 H HN 0.425 nan 8.280 nan 0.000 0.553 318 F N 1.886 121.960 119.950 0.207 0.000 2.091 318 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 318 F C 2.220 178.083 175.800 0.104 0.000 1.103 318 F CA 2.144 60.279 58.000 0.225 0.000 1.228 318 F CB -0.303 38.730 39.000 0.056 0.000 0.984 318 F HN 0.116 nan 8.300 nan 0.000 0.477 319 S N 0.033 115.769 115.700 0.061 0.000 2.469 319 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 319 S C 1.308 175.860 174.600 -0.079 0.000 0.998 319 S CA 1.141 59.306 58.200 -0.058 0.000 0.957 319 S CB -0.461 62.756 63.200 0.028 0.000 0.764 319 S HN 0.486 nan 8.310 nan 0.000 0.514 320 D N 0.714 121.099 120.400 -0.026 0.000 2.347 320 D HA 0.072 4.712 4.640 -0.000 0.000 0.215 320 D C 0.263 176.524 176.300 -0.065 0.000 0.976 320 D CA 0.152 54.142 54.000 -0.018 0.000 0.884 320 D CB -0.142 40.693 40.800 0.057 0.000 0.915 320 D HN 0.218 nan 8.370 nan 0.000 0.526 321 L N 2.466 123.612 121.223 -0.127 0.000 2.483 321 L HA 0.124 4.464 4.340 -0.000 0.000 0.276 321 L C -1.831 174.952 176.870 -0.144 0.000 1.213 321 L CA -1.696 53.054 54.840 -0.150 0.000 0.843 321 L CB -0.413 41.506 42.059 -0.233 0.000 1.107 321 L HN -0.138 nan 8.230 nan 0.000 0.487 322 P HA -0.077 nan 4.420 nan 0.000 0.264 322 P C 1.035 178.275 177.300 -0.100 0.000 1.183 322 P CA 0.091 63.143 63.100 -0.080 0.000 0.763 322 P CB 0.590 32.258 31.700 -0.053 0.000 0.807 323 I N 2.724 123.243 120.570 -0.084 0.000 2.286 323 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 323 I C 1.364 177.445 176.117 -0.060 0.000 1.115 323 I CA 1.852 63.100 61.300 -0.085 0.000 1.392 323 I CB -0.455 37.511 38.000 -0.057 0.000 1.065 323 I HN 0.160 nan 8.210 nan 0.000 0.418 324 D N 0.720 121.097 120.400 -0.038 0.000 2.144 324 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 324 D C 1.763 178.057 176.300 -0.010 0.000 0.984 324 D CA 1.354 55.345 54.000 -0.016 0.000 0.834 324 D CB -0.342 40.453 40.800 -0.009 0.000 0.955 324 D HN 0.424 nan 8.370 nan 0.000 0.465 325 D N 0.310 120.692 120.400 -0.029 0.000 2.144 325 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 325 D C 2.092 178.380 176.300 -0.021 0.000 0.978 325 D CA 0.619 54.611 54.000 -0.014 0.000 0.833 325 D CB -0.200 40.584 40.800 -0.027 0.000 0.961 325 D HN 0.307 nan 8.370 nan 0.000 0.470 326 Q N 0.069 119.793 119.800 -0.127 0.000 2.135 326 Q HA -0.103 4.236 4.340 -0.000 0.000 0.204 326 Q C 2.240 178.302 176.000 0.104 0.000 0.981 326 Q CA 0.922 56.619 55.803 -0.176 0.000 0.856 326 Q CB 0.029 28.542 28.738 -0.375 0.000 0.902 326 Q HN 0.194 nan 8.270 nan 0.000 0.425 327 V N 0.852 120.799 119.914 0.056 0.000 2.323 327 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 327 V C 2.145 178.299 176.094 0.100 0.000 1.041 327 V CA 1.453 63.801 62.300 0.080 0.000 1.025 327 V CB -0.428 31.419 31.823 0.040 0.000 0.656 327 V HN 0.320 nan 8.190 nan 0.000 0.451 328 I N -0.344 120.277 120.570 0.084 0.000 2.163 328 I HA -0.299 3.870 4.170 -0.000 0.000 0.243 328 I C 2.377 178.574 176.117 0.134 0.000 1.085 328 I CA 1.746 63.102 61.300 0.094 0.000 1.347 328 I CB -0.320 37.725 38.000 0.075 0.000 1.044 328 I HN 0.251 nan 8.210 nan 0.000 0.408 329 L N -0.114 121.212 121.223 0.172 0.000 2.042 329 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 329 L C 2.520 179.519 176.870 0.215 0.000 1.076 329 L CA 1.432 56.402 54.840 0.217 0.000 0.749 329 L CB -0.474 41.779 42.059 0.322 0.000 0.893 329 L HN 0.285 nan 8.230 nan 0.000 0.432 330 L N -0.763 120.605 121.223 0.241 0.000 2.056 330 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 330 L C 2.797 179.799 176.870 0.221 0.000 1.078 330 L CA 1.043 56.011 54.840 0.214 0.000 0.749 330 L CB -0.439 41.744 42.059 0.207 0.000 0.901 330 L HN 0.200 nan 8.230 nan 0.000 0.433 331 R N 0.169 120.770 120.500 0.169 0.000 2.105 331 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 331 R C 2.222 178.667 176.300 0.242 0.000 1.135 331 R CA 1.480 57.668 56.100 0.146 0.000 0.967 331 R CB -0.177 30.167 30.300 0.073 0.000 0.861 331 R HN 0.367 nan 8.270 nan 0.000 0.442 332 A N -0.504 122.436 122.820 0.201 0.000 1.898 332 A HA 0.034 4.353 4.320 -0.000 0.000 0.214 332 A C 2.148 179.845 177.584 0.189 0.000 1.183 332 A CA 1.397 53.546 52.037 0.186 0.000 0.622 332 A CB -0.563 18.516 19.000 0.132 0.000 0.824 332 A HN 0.535 nan 8.150 nan 0.000 0.444 333 G N -1.900 107.002 108.800 0.169 0.000 2.796 333 G HA2 0.028 3.988 3.960 -0.000 0.000 0.210 333 G HA3 0.028 3.988 3.960 -0.000 0.000 0.210 333 G C 1.174 176.086 174.900 0.020 0.000 1.146 333 G CA 0.653 45.793 45.100 0.066 0.000 0.779 333 G HN 0.768 nan 8.290 nan 0.000 0.535 334 W N 3.761 125.043 121.300 -0.029 0.000 2.275 334 W HA -0.361 4.299 4.660 -0.000 0.000 0.321 334 W C 2.012 178.479 176.519 -0.086 0.000 1.269 334 W CA 2.272 59.588 57.345 -0.048 0.000 1.274 334 W CB -0.379 29.076 29.460 -0.009 0.000 1.141 334 W HN 0.289 nan 8.180 nan 0.000 0.493 335 N N 0.517 118.457 118.700 -1.266 0.000 2.216 335 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 335 N C 1.493 176.568 175.510 -0.726 0.000 1.017 335 N CA 2.045 54.215 53.050 -1.467 0.000 0.861 335 N CB -1.170 36.330 38.487 -1.645 0.000 0.986 335 N HN 0.535 nan 8.380 nan 0.000 0.428 336 E N 0.602 120.502 120.200 -0.500 0.000 2.106 336 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 336 E C 2.156 178.519 176.600 -0.395 0.000 0.984 336 E CA 0.634 56.806 56.400 -0.380 0.000 0.806 336 E CB -0.059 29.488 29.700 -0.255 0.000 0.750 336 E HN 0.301 nan 8.360 nan 0.000 0.458 337 L N 0.465 121.465 121.223 -0.372 0.000 2.083 337 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 337 L C 2.306 178.898 176.870 -0.463 0.000 1.083 337 L CA 0.859 55.451 54.840 -0.414 0.000 0.752 337 L CB -0.239 41.597 42.059 -0.371 0.000 0.899 337 L HN 0.180 nan 8.230 nan 0.000 0.433 338 L N -0.836 120.118 121.223 -0.449 0.000 2.095 338 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 338 L C 2.423 178.882 176.870 -0.684 0.000 1.080 338 L CA 0.992 55.590 54.840 -0.403 0.000 0.759 338 L CB -0.224 41.681 42.059 -0.257 0.000 0.914 338 L HN 0.150 nan 8.230 nan 0.000 0.439 339 I N 0.012 120.059 120.570 -0.872 0.000 2.226 339 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 339 I C 2.798 178.288 176.117 -1.045 0.000 1.100 339 I CA 1.209 61.651 61.300 -1.430 0.000 1.374 339 I CB -0.462 37.043 38.000 -0.826 0.000 1.057 339 I HN 0.189 nan 8.210 nan 0.000 0.413 340 A N 0.792 123.244 122.820 -0.613 0.000 1.883 340 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 340 A C 2.548 179.925 177.584 -0.345 0.000 1.186 340 A CA 2.059 53.853 52.037 -0.406 0.000 0.624 340 A CB -0.972 17.829 19.000 -0.332 0.000 0.822 340 A HN 0.434 nan 8.150 nan 0.000 0.444 341 A N 0.206 122.792 122.820 -0.390 0.000 1.841 341 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 341 A C 2.022 179.542 177.584 -0.106 0.000 1.199 341 A CA 1.983 53.868 52.037 -0.253 0.000 0.621 341 A CB -1.146 17.691 19.000 -0.272 0.000 0.835 341 A HN 1.133 nan 8.150 nan 0.000 0.445 342 F N 0.737 120.627 119.950 -0.101 0.000 2.216 342 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 342 F C 2.080 177.835 175.800 -0.075 0.000 1.085 342 F CA 1.119 59.074 58.000 -0.075 0.000 1.326 342 F CB -1.381 37.578 39.000 -0.068 0.000 1.027 342 F HN 0.096 nan 8.300 nan 0.000 0.497 343 S N -0.026 115.688 115.700 0.023 0.000 2.356 343 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 343 S C 2.034 176.640 174.600 0.010 0.000 1.032 343 S CA 1.368 59.582 58.200 0.023 0.000 1.005 343 S CB -0.890 62.242 63.200 -0.113 0.000 0.867 343 S HN 0.633 nan 8.310 nan 0.000 0.449 344 H N 1.529 120.556 119.070 -0.070 0.000 2.321 344 H HA 0.043 4.599 4.556 -0.000 0.000 0.300 344 H C 2.436 177.755 175.328 -0.016 0.000 1.087 344 H CA 1.615 57.633 56.048 -0.050 0.000 1.319 344 H CB -0.153 29.567 29.762 -0.070 0.000 1.379 344 H HN 0.221 nan 8.280 nan 0.000 0.501 345 R N 0.099 120.654 120.500 0.091 0.000 2.170 345 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 345 R C 1.964 178.260 176.300 -0.007 0.000 1.145 345 R CA 1.554 57.687 56.100 0.055 0.000 0.984 345 R CB 0.082 30.432 30.300 0.083 0.000 0.869 345 R HN 0.153 nan 8.270 nan 0.000 0.455 346 S N 0.076 115.766 115.700 -0.018 0.000 2.575 346 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 346 S C 1.525 176.083 174.600 -0.071 0.000 0.966 346 S CA -0.189 57.987 58.200 -0.040 0.000 0.911 346 S CB 0.090 63.274 63.200 -0.028 0.000 0.780 346 S HN 0.275 nan 8.310 nan 0.000 0.514 347 I N 2.431 122.925 120.570 -0.127 0.000 2.147 347 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 347 I C 1.713 177.781 176.117 -0.081 0.000 1.059 347 I CA 1.701 62.913 61.300 -0.147 0.000 1.320 347 I CB -0.268 37.570 38.000 -0.270 0.000 1.021 347 I HN 0.374 nan 8.210 nan 0.000 0.415 348 D N -0.109 120.256 120.400 -0.058 0.000 2.240 348 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 348 D C 0.874 177.174 176.300 0.000 0.000 0.963 348 D CA 0.346 54.333 54.000 -0.022 0.000 0.863 348 D CB 0.089 40.883 40.800 -0.009 0.000 0.973 348 D HN 0.099 nan 8.370 nan 0.000 0.501 349 V N 2.324 122.240 119.914 0.003 0.000 2.644 349 V HA -0.104 4.015 4.120 -0.000 0.000 0.305 349 V C 0.837 176.952 176.094 0.034 0.000 1.053 349 V CA 0.481 62.801 62.300 0.033 0.000 1.186 349 V CB 0.347 32.166 31.823 -0.006 0.000 0.895 349 V HN -0.019 nan 8.190 nan 0.000 0.490 350 K N 3.472 123.915 120.400 0.071 0.000 2.118 350 K HA 0.138 4.458 4.320 -0.000 0.000 0.240 350 K C 1.056 177.718 176.600 0.103 0.000 1.035 350 K CA 0.308 56.640 56.287 0.075 0.000 0.899 350 K CB 0.174 32.724 32.500 0.083 0.000 1.085 350 K HN 0.924 nan 8.250 nan 0.000 0.498 351 D N -1.290 119.176 120.400 0.110 0.000 4.541 351 D HA -0.245 4.395 4.640 -0.000 0.000 0.209 351 D C 0.561 176.943 176.300 0.137 0.000 0.584 351 D CA 2.298 56.392 54.000 0.155 0.000 1.297 351 D CB -1.160 39.798 40.800 0.264 0.000 0.807 351 D HN 0.658 nan 8.370 nan 0.000 0.433 352 G N 0.021 108.863 108.800 0.070 0.000 3.310 352 G HA2 0.575 4.535 3.960 -0.000 0.000 0.176 352 G HA3 0.575 4.535 3.960 -0.000 0.000 0.176 352 G C 0.109 174.964 174.900 -0.075 0.000 1.307 352 G CA 0.455 45.619 45.100 0.106 0.000 0.935 352 G HN 0.754 nan 8.290 nan 0.000 0.628 353 I N -1.886 118.619 120.570 -0.108 0.000 2.740 353 I HA 0.765 4.935 4.170 -0.000 0.000 0.303 353 I C -1.229 174.686 176.117 -0.336 0.000 1.044 353 I CA -1.272 59.910 61.300 -0.196 0.000 1.064 353 I CB 2.193 40.085 38.000 -0.180 0.000 1.249 353 I HN 0.308 nan 8.210 nan 0.000 0.433 354 L N 5.345 126.438 121.223 -0.217 0.000 2.325 354 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 354 L C -1.000 175.828 176.870 -0.071 0.000 1.004 354 L CA -0.328 54.422 54.840 -0.151 0.000 0.823 354 L CB 1.176 43.200 42.059 -0.057 0.000 1.236 354 L HN 0.671 nan 8.230 nan 0.000 0.415 355 L N 4.155 125.331 121.223 -0.080 0.000 2.439 355 L HA 0.529 4.869 4.340 -0.000 0.000 0.259 355 L C 1.611 178.493 176.870 0.020 0.000 1.129 355 L CA -0.066 54.757 54.840 -0.030 0.000 0.803 355 L CB 0.981 43.000 42.059 -0.067 0.000 1.161 355 L HN 0.797 nan 8.230 nan 0.000 0.462 356 A N 0.494 123.339 122.820 0.042 0.000 1.972 356 A HA -0.140 4.179 4.320 -0.000 0.000 0.219 356 A C 2.066 179.669 177.584 0.031 0.000 1.169 356 A CA 1.673 53.733 52.037 0.038 0.000 0.635 356 A CB -0.735 18.288 19.000 0.037 0.000 0.810 356 A HN 0.837 nan 8.150 nan 0.000 0.446 357 S N -1.341 114.375 115.700 0.027 0.000 2.595 357 S HA 0.297 4.767 4.470 -0.000 0.000 0.235 357 S C 1.519 176.135 174.600 0.026 0.000 0.974 357 S CA 0.974 59.188 58.200 0.025 0.000 0.942 357 S CB -0.746 62.466 63.200 0.020 0.000 0.766 357 S HN 1.841 nan 8.310 nan 0.000 0.536 358 G N -0.006 108.811 108.800 0.029 0.000 2.189 358 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 358 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 358 G C 0.418 175.348 174.900 0.050 0.000 0.975 358 G CA 0.271 45.395 45.100 0.040 0.000 0.644 358 G HN 1.475 nan 8.290 nan 0.000 0.537 359 L N 1.042 122.284 121.223 0.032 0.000 2.513 359 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 359 L C 0.877 177.778 176.870 0.051 0.000 1.187 359 L CA 0.544 55.408 54.840 0.040 0.000 0.895 359 L CB 0.026 42.089 42.059 0.007 0.000 1.147 359 L HN 0.591 nan 8.230 nan 0.000 0.483 360 H N 3.467 122.518 119.070 -0.032 0.000 2.638 360 H HA 0.480 5.036 4.556 -0.000 0.000 0.303 360 H C 0.465 175.742 175.328 -0.085 0.000 1.034 360 H CA -0.117 55.874 56.048 -0.095 0.000 1.225 360 H CB 1.790 31.475 29.762 -0.128 0.000 1.394 360 H HN 0.473 nan 8.280 nan 0.000 0.477 361 V N 4.757 124.580 119.914 -0.152 0.000 2.239 361 V HA -0.066 4.054 4.120 -0.000 0.000 0.242 361 V C 0.313 176.498 176.094 0.151 0.000 1.038 361 V CA 1.368 63.689 62.300 0.035 0.000 1.002 361 V CB -0.532 31.338 31.823 0.079 0.000 0.641 361 V HN 0.911 nan 8.190 nan 0.000 0.449 362 H N -1.811 117.283 119.070 0.041 0.000 5.019 362 H HA -0.092 4.463 4.556 -0.000 0.000 0.412 362 H C 1.137 176.427 175.328 -0.064 0.000 0.897 362 H CA 0.564 56.664 56.048 0.086 0.000 0.890 362 H CB -0.300 29.533 29.762 0.118 0.000 1.836 362 H HN 0.184 nan 8.280 nan 0.000 0.383 363 R N 1.702 122.329 120.500 0.211 0.000 2.092 363 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 363 R C 2.133 178.472 176.300 0.064 0.000 1.119 363 R CA 1.950 58.150 56.100 0.167 0.000 0.970 363 R CB 0.064 30.538 30.300 0.290 0.000 0.864 363 R HN 0.593 nan 8.270 nan 0.000 0.440 364 S N -0.626 115.094 115.700 0.033 0.000 2.387 364 S HA -0.059 4.411 4.470 -0.000 0.000 0.226 364 S C 1.970 176.522 174.600 -0.081 0.000 1.026 364 S CA 1.267 59.458 58.200 -0.015 0.000 0.972 364 S CB -0.097 63.077 63.200 -0.043 0.000 0.814 364 S HN 0.239 nan 8.310 nan 0.000 0.477 365 S N 2.876 118.509 115.700 -0.112 0.000 2.370 365 S HA -0.010 4.460 4.470 -0.000 0.000 0.226 365 S C 2.355 176.722 174.600 -0.389 0.000 1.033 365 S CA 1.193 59.297 58.200 -0.160 0.000 1.011 365 S CB -1.001 62.172 63.200 -0.045 0.000 0.852 365 S HN 0.806 nan 8.310 nan 0.000 0.457 366 A N 1.984 124.425 122.820 -0.630 0.000 1.883 366 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 366 A C 1.938 179.084 177.584 -0.730 0.000 1.186 366 A CA 1.523 52.939 52.037 -1.035 0.000 0.624 366 A CB -0.962 17.120 19.000 -1.529 0.000 0.822 366 A HN 0.595 nan 8.150 nan 0.000 0.444 367 H N -1.199 117.628 119.070 -0.406 0.000 2.389 367 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 367 H C 2.267 177.455 175.328 -0.232 0.000 1.081 367 H CA 1.772 57.669 56.048 -0.251 0.000 1.345 367 H CB -0.076 29.597 29.762 -0.149 0.000 1.393 367 H HN 0.654 nan 8.280 nan 0.000 0.520 368 Q N 0.398 120.118 119.800 -0.134 0.000 2.135 368 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 368 Q C 2.157 178.046 176.000 -0.184 0.000 0.981 368 Q CA 1.369 57.094 55.803 -0.131 0.000 0.856 368 Q CB 0.047 28.715 28.738 -0.117 0.000 0.902 368 Q HN 0.387 nan 8.270 nan 0.000 0.425 369 A N -0.879 121.741 122.820 -0.334 0.000 2.238 369 A HA 0.266 4.586 4.320 -0.000 0.000 0.208 369 A C 1.409 178.804 177.584 -0.315 0.000 1.177 369 A CA 0.784 52.603 52.037 -0.364 0.000 0.804 369 A CB -0.457 18.123 19.000 -0.700 0.000 0.823 369 A HN 0.520 nan 8.150 nan 0.000 0.482 370 G N -1.402 107.229 108.800 -0.281 0.000 2.148 370 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 370 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 370 G C 0.753 175.488 174.900 -0.275 0.000 0.981 370 G CA 0.867 45.846 45.100 -0.201 0.000 0.670 370 G HN 1.685 nan 8.290 nan 0.000 0.528 371 V N -1.714 117.931 119.914 -0.448 0.000 3.099 371 V HA 0.697 4.817 4.120 -0.000 0.000 0.356 371 V C 1.901 177.768 176.094 -0.378 0.000 1.364 371 V CA 0.992 63.033 62.300 -0.432 0.000 1.229 371 V CB -0.033 31.509 31.823 -0.469 0.000 1.227 371 V HN 0.745 nan 8.190 nan 0.000 0.493 372 G N 1.736 110.210 108.800 -0.545 0.000 2.440 372 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 372 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 372 G C 1.317 176.030 174.900 -0.311 0.000 1.154 372 G CA 1.797 46.314 45.100 -0.972 0.000 0.767 372 G HN 0.509 nan 8.290 nan 0.000 0.552 373 T N 1.333 115.813 114.554 -0.123 0.000 2.652 373 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 373 T C 2.382 177.096 174.700 0.023 0.000 1.039 373 T CA 1.286 63.384 62.100 -0.003 0.000 1.153 373 T CB -0.189 68.679 68.868 -0.000 0.000 0.863 373 T HN 0.216 nan 8.240 nan 0.000 0.428 374 I N 0.038 120.624 120.570 0.027 0.000 2.252 374 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 374 I C 2.051 178.250 176.117 0.136 0.000 1.102 374 I CA 1.102 62.442 61.300 0.067 0.000 1.385 374 I CB -0.330 37.723 38.000 0.089 0.000 1.064 374 I HN 0.111 nan 8.210 nan 0.000 0.414 375 F N 1.723 121.715 119.950 0.069 0.000 2.126 375 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 375 F C 2.109 177.946 175.800 0.060 0.000 1.096 375 F CA 1.864 59.924 58.000 0.100 0.000 1.255 375 F CB -0.246 38.749 39.000 -0.009 0.000 0.997 375 F HN 0.114 nan 8.300 nan 0.000 0.479 376 D N -0.420 120.078 120.400 0.163 0.000 2.178 376 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 376 D C 2.371 178.674 176.300 0.005 0.000 0.974 376 D CA 0.818 54.886 54.000 0.113 0.000 0.841 376 D CB -0.295 40.620 40.800 0.192 0.000 0.953 376 D HN 0.248 nan 8.370 nan 0.000 0.478 377 R N 0.177 120.675 120.500 -0.005 0.000 2.091 377 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 377 R C 2.286 178.536 176.300 -0.082 0.000 1.136 377 R CA 0.704 56.782 56.100 -0.037 0.000 0.959 377 R CB -0.352 29.928 30.300 -0.032 0.000 0.856 377 R HN 0.044 nan 8.270 nan 0.000 0.437 378 V N 1.109 120.947 119.914 -0.127 0.000 2.287 378 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 378 V C 2.176 178.175 176.094 -0.159 0.000 1.053 378 V CA 1.795 63.999 62.300 -0.159 0.000 1.027 378 V CB -0.350 31.357 31.823 -0.193 0.000 0.646 378 V HN 0.315 nan 8.190 nan 0.000 0.447 379 L N -1.000 120.107 121.223 -0.193 0.000 2.109 379 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 379 L C 2.526 179.351 176.870 -0.075 0.000 1.086 379 L CA 1.673 56.430 54.840 -0.138 0.000 0.760 379 L CB -0.706 41.285 42.059 -0.114 0.000 0.910 379 L HN 0.311 nan 8.230 nan 0.000 0.437 380 T N -0.907 113.613 114.554 -0.058 0.000 2.852 380 T HA -0.070 4.280 4.350 -0.000 0.000 0.256 380 T C 1.662 176.334 174.700 -0.047 0.000 1.038 380 T CA 1.009 63.087 62.100 -0.038 0.000 1.141 380 T CB 0.107 68.963 68.868 -0.020 0.000 0.869 380 T HN 0.343 nan 8.240 nan 0.000 0.439 381 E N 0.082 120.248 120.200 -0.058 0.000 2.340 381 E HA 0.211 4.561 4.350 -0.000 0.000 0.194 381 E C 1.653 178.210 176.600 -0.071 0.000 0.996 381 E CA 0.356 56.720 56.400 -0.060 0.000 0.869 381 E CB 0.337 30.000 29.700 -0.062 0.000 0.835 381 E HN 0.368 nan 8.360 nan 0.000 0.493 382 L N -0.554 120.619 121.223 -0.082 0.000 2.670 382 L HA 0.052 4.392 4.340 -0.000 0.000 0.177 382 L C 2.235 179.060 176.870 -0.075 0.000 1.181 382 L CA 0.144 54.931 54.840 -0.087 0.000 0.856 382 L CB -0.366 41.624 42.059 -0.115 0.000 1.205 382 L HN -0.063 nan 8.230 nan 0.000 0.506 383 V N 0.972 120.839 119.914 -0.079 0.000 2.252 383 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 383 V C 2.748 178.800 176.094 -0.069 0.000 1.056 383 V CA 2.224 64.479 62.300 -0.075 0.000 1.022 383 V CB -0.971 30.807 31.823 -0.076 0.000 0.641 383 V HN 0.515 nan 8.190 nan 0.000 0.445 384 A N -0.476 122.309 122.820 -0.058 0.000 1.902 384 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 384 A C 2.272 179.828 177.584 -0.046 0.000 1.181 384 A CA 1.606 53.615 52.037 -0.046 0.000 0.623 384 A CB -0.378 18.600 19.000 -0.036 0.000 0.818 384 A HN 0.441 nan 8.150 nan 0.000 0.443 385 K N -0.401 119.971 120.400 -0.048 0.000 2.057 385 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 385 K C 1.986 178.559 176.600 -0.044 0.000 1.050 385 K CA 1.489 57.749 56.287 -0.045 0.000 0.935 385 K CB -0.611 31.861 32.500 -0.047 0.000 0.715 385 K HN 0.599 nan 8.250 nan 0.000 0.439 386 M N 0.426 119.999 119.600 -0.044 0.000 2.108 386 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 386 M C 2.429 178.694 176.300 -0.058 0.000 1.066 386 M CA 1.562 56.843 55.300 -0.033 0.000 1.107 386 M CB -0.326 32.259 32.600 -0.025 0.000 1.356 386 M HN 0.105 nan 8.290 nan 0.000 0.406 387 R N 0.738 121.194 120.500 -0.073 0.000 2.066 387 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 387 R C 1.368 177.642 176.300 -0.043 0.000 1.131 387 R CA 2.024 58.084 56.100 -0.068 0.000 0.955 387 R CB -0.312 29.951 30.300 -0.062 0.000 0.851 387 R HN 0.316 nan 8.270 nan 0.000 0.432 388 D N 1.028 121.405 120.400 -0.038 0.000 2.178 388 D HA -0.172 4.468 4.640 -0.000 0.000 0.202 388 D C 1.831 178.110 176.300 -0.035 0.000 0.974 388 D CA 1.632 55.614 54.000 -0.031 0.000 0.841 388 D CB -0.124 40.659 40.800 -0.029 0.000 0.953 388 D HN 0.537 nan 8.370 nan 0.000 0.478 389 M N -0.685 118.888 119.600 -0.045 0.000 2.428 389 M HA 0.198 4.677 4.480 -0.000 0.000 0.239 389 M C -0.532 175.724 176.300 -0.073 0.000 1.121 389 M CA -0.047 55.214 55.300 -0.066 0.000 1.019 389 M CB 0.090 32.645 32.600 -0.074 0.000 1.485 389 M HN -0.350 nan 8.290 nan 0.000 0.484 390 K N 2.202 122.581 120.400 -0.034 0.000 4.838 390 K HA -0.131 4.188 4.320 -0.000 0.000 0.300 390 K C -0.584 176.035 176.600 0.032 0.000 0.861 390 K CA 0.549 56.837 56.287 0.002 0.000 0.929 390 K CB -1.402 31.114 32.500 0.027 0.000 1.772 390 K HN 0.605 nan 8.250 nan 0.000 0.422 391 M N 2.347 121.997 119.600 0.084 0.000 2.246 391 M HA -0.008 4.472 4.480 -0.000 0.000 0.350 391 M C 0.186 176.663 176.300 0.296 0.000 1.406 391 M CA 0.169 55.571 55.300 0.169 0.000 1.089 391 M CB 0.381 33.126 32.600 0.242 0.000 1.782 391 M HN 0.231 nan 8.290 nan 0.000 0.457 392 D N 3.175 123.709 120.400 0.222 0.000 2.443 392 D HA -0.030 4.610 4.640 -0.000 0.000 0.239 392 D C 0.766 177.088 176.300 0.038 0.000 1.136 392 D CA 0.336 54.467 54.000 0.217 0.000 0.879 392 D CB 0.942 41.919 40.800 0.294 0.000 1.195 392 D HN 0.419 nan 8.370 nan 0.000 0.443 393 K N 0.532 120.940 120.400 0.013 0.000 2.113 393 K HA -0.152 4.167 4.320 -0.000 0.000 0.208 393 K C 1.633 178.171 176.600 -0.103 0.000 1.047 393 K CA 1.547 57.767 56.287 -0.113 0.000 0.928 393 K CB -0.180 32.313 32.500 -0.012 0.000 0.716 393 K HN 0.364 nan 8.250 nan 0.000 0.446 394 T N 0.427 114.943 114.554 -0.063 0.000 2.777 394 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 394 T C 1.307 175.909 174.700 -0.164 0.000 1.040 394 T CA 1.517 63.509 62.100 -0.179 0.000 1.141 394 T CB -0.156 68.454 68.868 -0.430 0.000 0.868 394 T HN 0.390 nan 8.240 nan 0.000 0.444 395 E N 0.520 120.691 120.200 -0.048 0.000 2.150 395 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 395 E C 2.040 178.621 176.600 -0.031 0.000 0.985 395 E CA 0.457 56.873 56.400 0.027 0.000 0.814 395 E CB -0.155 29.630 29.700 0.142 0.000 0.752 395 E HN 0.211 nan 8.360 nan 0.000 0.466 396 L N 0.756 121.900 121.223 -0.130 0.000 2.005 396 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 396 L C 2.255 179.060 176.870 -0.109 0.000 1.072 396 L CA 2.214 56.935 54.840 -0.199 0.000 0.744 396 L CB -1.019 40.764 42.059 -0.462 0.000 0.895 396 L HN 0.105 nan 8.230 nan 0.000 0.433 397 G N -1.067 107.695 108.800 -0.063 0.000 2.505 397 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 397 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 397 G C 1.566 176.533 174.900 0.111 0.000 1.145 397 G CA 1.283 46.428 45.100 0.075 0.000 0.761 397 G HN 0.564 nan 8.290 nan 0.000 0.571 398 C N -0.043 119.288 119.300 0.052 0.000 2.466 398 C HA 0.189 4.649 4.460 -0.000 0.000 0.278 398 C C 2.899 177.957 174.990 0.113 0.000 1.288 398 C CA 0.313 59.388 59.018 0.096 0.000 1.722 398 C CB -1.053 26.745 27.740 0.097 0.000 2.017 398 C HN 0.428 nan 8.230 nan 0.000 0.488 399 L N 0.413 121.673 121.223 0.061 0.000 2.046 399 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 399 L C 2.890 179.771 176.870 0.020 0.000 1.077 399 L CA 1.550 56.410 54.840 0.033 0.000 0.747 399 L CB -0.641 41.405 42.059 -0.022 0.000 0.896 399 L HN 0.345 nan 8.230 nan 0.000 0.432 400 R N -0.213 120.284 120.500 -0.005 0.000 2.096 400 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 400 R C 2.377 178.778 176.300 0.168 0.000 1.127 400 R CA 1.290 57.365 56.100 -0.041 0.000 0.968 400 R CB -0.406 29.741 30.300 -0.255 0.000 0.861 400 R HN 0.359 nan 8.270 nan 0.000 0.440 401 A N 1.060 124.026 122.820 0.242 0.000 1.929 401 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 401 A C 2.102 179.729 177.584 0.072 0.000 1.176 401 A CA 0.938 53.030 52.037 0.091 0.000 0.628 401 A CB -0.348 18.696 19.000 0.072 0.000 0.816 401 A HN 0.159 nan 8.150 nan 0.000 0.444 402 I N -0.385 120.289 120.570 0.173 0.000 2.226 402 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 402 I C 2.297 178.503 176.117 0.148 0.000 1.100 402 I CA 1.085 62.517 61.300 0.221 0.000 1.374 402 I CB -0.308 37.815 38.000 0.205 0.000 1.057 402 I HN 0.147 nan 8.210 nan 0.000 0.413 403 V N 0.642 120.598 119.914 0.070 0.000 2.343 403 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 403 V C 2.380 178.491 176.094 0.029 0.000 1.051 403 V CA 1.572 63.887 62.300 0.026 0.000 1.036 403 V CB -0.482 31.314 31.823 -0.045 0.000 0.654 403 V HN 0.344 nan 8.190 nan 0.000 0.451 404 L N -0.170 121.046 121.223 -0.012 0.000 2.012 404 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 404 L C 1.312 178.149 176.870 -0.056 0.000 1.073 404 L CA 1.817 56.599 54.840 -0.095 0.000 0.748 404 L CB -0.576 41.291 42.059 -0.319 0.000 0.891 404 L HN 0.303 nan 8.230 nan 0.000 0.431 405 F N 0.757 120.799 119.950 0.153 0.000 2.666 405 F HA 0.136 4.663 4.527 -0.000 0.000 0.362 405 F C 0.620 176.487 175.800 0.112 0.000 1.190 405 F CA -0.634 57.450 58.000 0.140 0.000 1.328 405 F CB -0.858 38.211 39.000 0.113 0.000 1.682 405 F HN 0.128 nan 8.300 nan 0.000 0.623 406 N N 3.790 122.637 118.700 0.245 0.000 2.402 406 N HA 0.103 4.842 4.740 -0.000 0.000 0.252 406 N C -1.471 174.131 175.510 0.154 0.000 1.118 406 N CA -2.449 50.704 53.050 0.171 0.000 0.945 406 N CB 0.902 39.461 38.487 0.119 0.000 1.147 406 N HN 0.055 nan 8.380 nan 0.000 0.495 407 P HA -0.010 nan 4.420 nan 0.000 0.230 407 P C -0.231 177.115 177.300 0.078 0.000 1.158 407 P CA 0.753 63.913 63.100 0.100 0.000 0.769 407 P CB 0.541 32.292 31.700 0.085 0.000 0.807 408 D N 0.073 120.518 120.400 0.076 0.000 2.349 408 D HA 0.095 4.735 4.640 -0.000 0.000 0.215 408 D C 0.941 177.276 176.300 0.059 0.000 1.016 408 D CA 0.121 54.156 54.000 0.059 0.000 0.870 408 D CB -0.099 40.731 40.800 0.049 0.000 0.917 408 D HN 0.107 nan 8.370 nan 0.000 0.524 409 A N 1.845 124.709 122.820 0.073 0.000 2.548 409 A HA 0.021 4.341 4.320 -0.000 0.000 0.247 409 A C 0.682 178.303 177.584 0.061 0.000 1.067 409 A CA 0.044 52.126 52.037 0.074 0.000 0.757 409 A CB 0.318 19.375 19.000 0.094 0.000 0.996 409 A HN -0.154 nan 8.150 nan 0.000 0.504 410 K N 1.510 121.943 120.400 0.055 0.000 2.298 410 K HA 0.414 4.734 4.320 -0.000 0.000 0.280 410 K C 1.089 177.714 176.600 0.042 0.000 1.032 410 K CA 0.739 57.053 56.287 0.044 0.000 0.958 410 K CB 0.784 33.307 32.500 0.039 0.000 0.978 410 K HN 1.598 nan 8.250 nan 0.000 0.472 411 G N 1.439 110.259 108.800 0.035 0.000 2.179 411 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 411 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 411 G C 0.039 174.955 174.900 0.027 0.000 0.990 411 G CA -0.448 44.669 45.100 0.029 0.000 0.646 411 G HN 0.443 nan 8.290 nan 0.000 0.517 412 L N 1.910 123.153 121.223 0.033 0.000 2.455 412 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 412 L C 2.339 179.219 176.870 0.017 0.000 1.174 412 L CA 0.555 55.413 54.840 0.030 0.000 0.869 412 L CB 0.874 42.958 42.059 0.041 0.000 1.130 412 L HN 0.419 nan 8.230 nan 0.000 0.474 413 T N -2.149 112.410 114.554 0.008 0.000 2.915 413 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 413 T C 0.568 175.267 174.700 -0.002 0.000 1.071 413 T CA 0.670 62.770 62.100 0.000 0.000 1.132 413 T CB 0.011 68.875 68.868 -0.007 0.000 0.878 413 T HN 0.512 nan 8.240 nan 0.000 0.479 414 D N 1.331 121.730 120.400 -0.002 0.000 2.429 414 D HA 0.341 4.981 4.640 -0.000 0.000 0.255 414 D C -2.289 174.011 176.300 0.000 0.000 1.257 414 D CA -2.276 51.720 54.000 -0.008 0.000 0.890 414 D CB 1.688 42.475 40.800 -0.022 0.000 1.267 414 D HN -0.029 nan 8.370 nan 0.000 0.521 415 P HA -0.133 nan 4.420 nan 0.000 0.216 415 P C 1.579 178.884 177.300 0.008 0.000 1.153 415 P CA 0.790 63.903 63.100 0.021 0.000 0.848 415 P CB 0.317 32.031 31.700 0.024 0.000 0.787 416 S N -0.590 115.107 115.700 -0.005 0.000 2.374 416 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 416 S C 1.816 176.391 174.600 -0.043 0.000 1.037 416 S CA 1.391 59.580 58.200 -0.019 0.000 1.024 416 S CB -1.060 62.128 63.200 -0.021 0.000 0.861 416 S HN -0.008 nan 8.310 nan 0.000 0.456 417 L N 1.513 122.705 121.223 -0.052 0.000 2.109 417 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 417 L C 2.329 179.130 176.870 -0.115 0.000 1.086 417 L CA 1.504 56.290 54.840 -0.089 0.000 0.760 417 L CB -0.912 41.097 42.059 -0.084 0.000 0.910 417 L HN 0.256 nan 8.230 nan 0.000 0.437 418 V N -0.119 119.761 119.914 -0.057 0.000 2.515 418 V HA -0.252 3.867 4.120 -0.000 0.000 0.250 418 V C 2.582 178.651 176.094 -0.043 0.000 1.058 418 V CA 1.709 63.992 62.300 -0.028 0.000 1.064 418 V CB -0.517 31.367 31.823 0.102 0.000 0.675 418 V HN 0.589 nan 8.190 nan 0.000 0.461 419 E N 0.348 120.536 120.200 -0.020 0.000 2.085 419 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 419 E C 2.272 178.827 176.600 -0.075 0.000 0.994 419 E CA 1.747 58.145 56.400 -0.004 0.000 0.801 419 E CB -0.123 29.585 29.700 0.012 0.000 0.743 419 E HN 0.596 nan 8.360 nan 0.000 0.453 420 S N 0.307 115.930 115.700 -0.129 0.000 2.402 420 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 420 S C 1.892 176.328 174.600 -0.273 0.000 1.021 420 S CA 0.849 58.942 58.200 -0.178 0.000 0.974 420 S CB -0.156 62.941 63.200 -0.171 0.000 0.800 420 S HN 0.247 nan 8.310 nan 0.000 0.484 421 L N 1.065 122.054 121.223 -0.390 0.000 2.109 421 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 421 L C 2.708 179.310 176.870 -0.447 0.000 1.086 421 L CA 1.003 55.468 54.840 -0.625 0.000 0.760 421 L CB -0.434 40.863 42.059 -1.269 0.000 0.910 421 L HN 0.216 nan 8.230 nan 0.000 0.437 422 R N 0.719 121.082 120.500 -0.229 0.000 2.094 422 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 422 R C 2.132 178.291 176.300 -0.234 0.000 1.137 422 R CA 2.096 58.222 56.100 0.044 0.000 0.943 422 R CB -0.171 30.232 30.300 0.172 0.000 0.850 422 R HN 0.385 nan 8.270 nan 0.000 0.433 423 E N 0.158 120.107 120.200 -0.419 0.000 2.085 423 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 423 E C 2.058 178.261 176.600 -0.662 0.000 0.994 423 E CA 1.700 57.579 56.400 -0.870 0.000 0.801 423 E CB 0.074 29.530 29.700 -0.406 0.000 0.743 423 E HN 0.342 nan 8.360 nan 0.000 0.453 424 K N 0.146 120.334 120.400 -0.354 0.000 2.152 424 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 424 K C 2.079 178.597 176.600 -0.136 0.000 1.048 424 K CA 1.137 57.295 56.287 -0.216 0.000 0.933 424 K CB -0.018 32.381 32.500 -0.168 0.000 0.721 424 K HN 0.022 nan 8.250 nan 0.000 0.447 425 V N 1.078 120.933 119.914 -0.098 0.000 2.283 425 V HA -0.258 3.862 4.120 -0.000 0.000 0.243 425 V C 2.237 178.403 176.094 0.120 0.000 1.039 425 V CA 1.772 64.112 62.300 0.067 0.000 1.016 425 V CB -0.697 31.254 31.823 0.212 0.000 0.650 425 V HN 0.316 nan 8.190 nan 0.000 0.449 426 Y N 1.412 121.820 120.300 0.180 0.000 2.200 426 Y HA 0.079 4.629 4.550 -0.000 0.000 0.290 426 Y C 2.426 178.415 175.900 0.149 0.000 1.137 426 Y CA 0.829 59.097 58.100 0.281 0.000 1.163 426 Y CB -1.654 37.044 38.460 0.396 0.000 0.988 426 Y HN 0.061 nan 8.280 nan 0.000 0.518 427 A N 0.708 123.603 122.820 0.126 0.000 1.873 427 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 427 A C 2.599 180.175 177.584 -0.014 0.000 1.193 427 A CA 2.749 54.807 52.037 0.035 0.000 0.629 427 A CB -1.584 17.394 19.000 -0.037 0.000 0.826 427 A HN 0.572 nan 8.150 nan 0.000 0.447 428 S N -0.814 114.891 115.700 0.009 0.000 2.383 428 S HA -0.138 4.331 4.470 -0.000 0.000 0.229 428 S C 1.926 176.573 174.600 0.079 0.000 1.030 428 S CA 1.456 59.676 58.200 0.033 0.000 1.002 428 S CB -0.441 62.776 63.200 0.029 0.000 0.829 428 S HN 0.499 nan 8.310 nan 0.000 0.467 429 L N 1.126 122.425 121.223 0.125 0.000 2.093 429 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 429 L C 2.442 179.391 176.870 0.132 0.000 1.085 429 L CA 2.272 57.237 54.840 0.209 0.000 0.755 429 L CB -0.925 41.338 42.059 0.341 0.000 0.904 429 L HN 0.536 nan 8.230 nan 0.000 0.435 430 E N 0.094 120.140 120.200 -0.256 0.000 2.023 430 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 430 E C 2.093 178.577 176.600 -0.194 0.000 1.003 430 E CA 1.991 58.019 56.400 -0.620 0.000 0.809 430 E CB 0.020 29.047 29.700 -1.121 0.000 0.755 430 E HN 0.596 nan 8.360 nan 0.000 0.449 431 E N 0.650 120.787 120.200 -0.105 0.000 2.065 431 E HA -0.292 4.058 4.350 -0.000 0.000 0.201 431 E C 1.675 178.296 176.600 0.036 0.000 1.016 431 E CA 1.802 58.187 56.400 -0.026 0.000 0.818 431 E CB -1.489 28.210 29.700 -0.002 0.000 0.749 431 E HN 0.599 nan 8.360 nan 0.000 0.453 432 Y N 0.361 120.653 120.300 -0.014 0.000 2.114 432 Y HA -0.274 4.275 4.550 -0.000 0.000 0.282 432 Y C 2.670 178.608 175.900 0.062 0.000 1.165 432 Y CA 1.932 60.047 58.100 0.025 0.000 1.148 432 Y CB -0.807 37.687 38.460 0.056 0.000 0.972 432 Y HN 0.383 nan 8.280 nan 0.000 0.504 433 C N 1.072 120.436 119.300 0.106 0.000 2.425 433 C HA -0.137 4.322 4.460 -0.000 0.000 0.277 433 C C 2.612 177.614 174.990 0.021 0.000 1.280 433 C CA 1.104 60.189 59.018 0.111 0.000 1.744 433 C CB -0.854 27.037 27.740 0.251 0.000 1.989 433 C HN 0.503 nan 8.230 nan 0.000 0.491 434 K N 0.437 120.825 120.400 -0.021 0.000 2.148 434 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 434 K C 2.012 178.567 176.600 -0.076 0.000 1.050 434 K CA 1.220 57.489 56.287 -0.031 0.000 0.942 434 K CB -0.349 32.128 32.500 -0.038 0.000 0.724 434 K HN 0.425 nan 8.250 nan 0.000 0.446 435 Q N 1.269 120.991 119.800 -0.130 0.000 2.020 435 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 435 Q C 2.023 177.869 176.000 -0.256 0.000 0.974 435 Q CA 1.717 57.422 55.803 -0.164 0.000 0.829 435 Q CB -0.077 28.569 28.738 -0.153 0.000 0.894 435 Q HN 0.182 nan 8.270 nan 0.000 0.433 436 Q N -1.434 118.098 119.800 -0.448 0.000 2.302 436 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 436 Q C -0.330 175.198 176.000 -0.787 0.000 0.936 436 Q CA 0.936 56.333 55.803 -0.677 0.000 0.886 436 Q CB 0.337 28.407 28.738 -1.112 0.000 0.986 436 Q HN 0.450 nan 8.270 nan 0.000 0.487 437 Y N 0.037 120.240 120.300 -0.161 0.000 2.480 437 Y HA 0.337 4.887 4.550 -0.000 0.000 0.356 437 Y C -1.841 174.028 175.900 -0.051 0.000 0.922 437 Y CA -2.008 56.046 58.100 -0.077 0.000 1.146 437 Y CB 1.199 39.633 38.460 -0.043 0.000 1.185 437 Y HN 0.182 nan 8.280 nan 0.000 0.624 438 P HA -0.186 nan 4.420 nan 0.000 0.218 438 P C 0.659 177.982 177.300 0.038 0.000 1.149 438 P CA 1.453 64.561 63.100 0.013 0.000 0.817 438 P CB 0.363 32.050 31.700 -0.021 0.000 0.785 439 E N -0.195 120.034 120.200 0.049 0.000 2.515 439 E HA -0.114 4.236 4.350 -0.000 0.000 0.201 439 E C 0.684 177.318 176.600 0.057 0.000 1.071 439 E CA 0.647 57.076 56.400 0.048 0.000 0.880 439 E CB -1.024 28.703 29.700 0.045 0.000 0.828 439 E HN 0.403 nan 8.360 nan 0.000 0.540 440 Q N 0.728 120.574 119.800 0.077 0.000 2.965 440 Q HA 0.180 4.520 4.340 -0.000 0.000 0.288 440 Q C -1.820 174.218 176.000 0.063 0.000 0.974 440 Q CA -1.774 54.066 55.803 0.062 0.000 0.849 440 Q CB 1.138 29.910 28.738 0.057 0.000 1.280 440 Q HN 0.059 nan 8.270 nan 0.000 0.441 441 P HA -0.218 nan 4.420 nan 0.000 0.218 441 P C 0.881 178.222 177.300 0.069 0.000 1.154 441 P CA 1.517 64.648 63.100 0.053 0.000 0.872 441 P CB 0.225 31.948 31.700 0.037 0.000 0.790 442 G N -0.896 107.937 108.800 0.055 0.000 3.371 442 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.248 442 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.248 442 G C 1.531 176.467 174.900 0.060 0.000 1.161 442 G CA -0.174 44.961 45.100 0.058 0.000 0.796 442 G HN 0.230 nan 8.290 nan 0.000 0.539 443 R N -0.435 120.110 120.500 0.075 0.000 2.092 443 R HA -0.068 4.271 4.340 -0.000 0.000 0.231 443 R C 1.944 178.312 176.300 0.114 0.000 1.119 443 R CA 1.080 57.211 56.100 0.053 0.000 0.970 443 R CB -0.385 29.926 30.300 0.018 0.000 0.864 443 R HN 0.281 nan 8.270 nan 0.000 0.440 444 F N 1.243 121.207 119.950 0.023 0.000 2.046 444 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 444 F C 2.126 177.929 175.800 0.006 0.000 1.123 444 F CA 1.702 59.724 58.000 0.036 0.000 1.199 444 F CB -0.928 38.103 39.000 0.052 0.000 0.972 444 F HN 0.122 nan 8.300 nan 0.000 0.474 445 A N 0.392 123.132 122.820 -0.134 0.000 1.908 445 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 445 A C 2.327 179.797 177.584 -0.190 0.000 1.181 445 A CA 2.164 54.048 52.037 -0.255 0.000 0.627 445 A CB -1.048 17.894 19.000 -0.097 0.000 0.818 445 A HN 0.558 nan 8.150 nan 0.000 0.445 446 K N -0.184 120.158 120.400 -0.096 0.000 2.103 446 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 446 K C 1.816 178.358 176.600 -0.097 0.000 1.048 446 K CA 1.601 57.840 56.287 -0.081 0.000 0.930 446 K CB -0.371 32.099 32.500 -0.050 0.000 0.716 446 K HN 0.483 nan 8.250 nan 0.000 0.444 447 L N 0.441 121.604 121.223 -0.100 0.000 2.005 447 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 447 L C 2.382 179.165 176.870 -0.145 0.000 1.072 447 L CA 0.548 55.334 54.840 -0.090 0.000 0.744 447 L CB -0.540 41.501 42.059 -0.030 0.000 0.895 447 L HN 0.155 nan 8.230 nan 0.000 0.433 448 L N -0.190 120.875 121.223 -0.262 0.000 2.051 448 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 448 L C 2.235 178.995 176.870 -0.183 0.000 1.076 448 L CA 1.783 56.456 54.840 -0.279 0.000 0.758 448 L CB -0.767 41.010 42.059 -0.471 0.000 0.890 448 L HN 0.204 nan 8.230 nan 0.000 0.433 449 L N -1.404 119.721 121.223 -0.163 0.000 2.650 449 L HA -0.086 4.254 4.340 -0.000 0.000 0.235 449 L C 2.003 178.816 176.870 -0.096 0.000 1.149 449 L CA 0.030 54.799 54.840 -0.119 0.000 0.887 449 L CB -0.279 41.718 42.059 -0.104 0.000 1.021 449 L HN 0.125 nan 8.230 nan 0.000 0.441 450 R N -0.366 120.075 120.500 -0.097 0.000 2.297 450 R HA 0.095 4.435 4.340 -0.000 0.000 0.197 450 R C 1.870 178.116 176.300 -0.091 0.000 0.943 450 R CA 0.487 56.535 56.100 -0.086 0.000 1.038 450 R CB -0.004 30.248 30.300 -0.080 0.000 0.957 450 R HN 0.290 nan 8.270 nan 0.000 0.484 451 L N 0.133 121.300 121.223 -0.093 0.000 2.131 451 L HA 0.025 4.364 4.340 -0.000 0.000 0.206 451 L C -0.802 176.020 176.870 -0.080 0.000 1.087 451 L CA 0.924 55.711 54.840 -0.087 0.000 0.767 451 L CB -1.044 40.968 42.059 -0.078 0.000 0.917 451 L HN 0.109 nan 8.230 nan 0.000 0.441 452 P HA -0.114 nan 4.420 nan 0.000 0.217 452 P C 1.570 178.828 177.300 -0.069 0.000 1.150 452 P CA 1.487 64.549 63.100 -0.064 0.000 0.832 452 P CB 0.040 31.706 31.700 -0.057 0.000 0.787 453 A N -0.050 122.725 122.820 -0.074 0.000 1.892 453 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 453 A C 2.125 179.649 177.584 -0.101 0.000 1.188 453 A CA 1.741 53.730 52.037 -0.080 0.000 0.631 453 A CB -1.764 17.189 19.000 -0.079 0.000 0.822 453 A HN 0.176 nan 8.150 nan 0.000 0.447 454 L N -0.484 120.671 121.223 -0.114 0.000 2.131 454 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 454 L C 2.314 179.097 176.870 -0.145 0.000 1.092 454 L CA 2.412 57.164 54.840 -0.147 0.000 0.759 454 L CB -0.704 41.263 42.059 -0.152 0.000 0.903 454 L HN 0.431 nan 8.230 nan 0.000 0.435 455 R N -0.691 119.743 120.500 -0.110 0.000 2.062 455 R HA -0.035 4.304 4.340 -0.000 0.000 0.229 455 R C 2.231 178.478 176.300 -0.088 0.000 1.128 455 R CA 1.824 57.867 56.100 -0.094 0.000 0.960 455 R CB -0.682 29.578 30.300 -0.067 0.000 0.855 455 R HN 0.486 nan 8.270 nan 0.000 0.432 456 S N 0.358 116.012 115.700 -0.077 0.000 2.355 456 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 456 S C 2.009 176.558 174.600 -0.086 0.000 1.031 456 S CA 1.400 59.561 58.200 -0.065 0.000 0.993 456 S CB -0.398 62.772 63.200 -0.050 0.000 0.859 456 S HN 0.215 nan 8.310 nan 0.000 0.453 457 I N 2.474 122.976 120.570 -0.112 0.000 2.163 457 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 457 I C 2.733 178.736 176.117 -0.191 0.000 1.085 457 I CA 1.422 62.633 61.300 -0.149 0.000 1.347 457 I CB -1.019 36.881 38.000 -0.167 0.000 1.044 457 I HN 0.388 nan 8.210 nan 0.000 0.408 458 G N 0.512 109.193 108.800 -0.199 0.000 2.513 458 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 458 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 458 G C 1.691 176.484 174.900 -0.178 0.000 1.160 458 G CA 1.074 46.035 45.100 -0.231 0.000 0.767 458 G HN 0.331 nan 8.290 nan 0.000 0.571 459 L N -0.457 120.701 121.223 -0.110 0.000 2.044 459 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 459 L C 2.939 179.790 176.870 -0.032 0.000 1.075 459 L CA 1.277 56.084 54.840 -0.055 0.000 0.747 459 L CB -0.296 41.746 42.059 -0.028 0.000 0.903 459 L HN 0.121 nan 8.230 nan 0.000 0.435 460 K N -0.634 119.745 120.400 -0.035 0.000 2.103 460 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 460 K C 2.156 178.785 176.600 0.049 0.000 1.048 460 K CA 1.462 57.767 56.287 0.030 0.000 0.930 460 K CB -0.416 32.106 32.500 0.037 0.000 0.716 460 K HN 0.306 nan 8.250 nan 0.000 0.444 461 C N 0.531 119.737 119.300 -0.156 0.000 2.413 461 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 461 C C 2.093 177.113 174.990 0.050 0.000 1.265 461 C CA 0.542 59.366 59.018 -0.324 0.000 1.752 461 C CB -0.788 26.599 27.740 -0.588 0.000 1.998 461 C HN 0.451 nan 8.230 nan 0.000 0.489 462 L N 0.405 121.655 121.223 0.044 0.000 2.633 462 L HA -0.087 4.253 4.340 -0.000 0.000 0.235 462 L C 1.903 178.856 176.870 0.138 0.000 1.163 462 L CA 1.255 56.173 54.840 0.131 0.000 0.859 462 L CB -0.585 41.537 42.059 0.106 0.000 0.973 462 L HN 0.536 nan 8.230 nan 0.000 0.451 463 E N -1.881 118.384 120.200 0.109 0.000 2.498 463 E HA 0.127 4.477 4.350 -0.000 0.000 0.203 463 E C -0.228 176.187 176.600 -0.309 0.000 1.013 463 E CA -0.044 56.311 56.400 -0.075 0.000 0.927 463 E CB 0.592 30.208 29.700 -0.141 0.000 1.012 463 E HN 0.398 nan 8.360 nan 0.000 0.482 464 H N 0.565 119.812 119.070 0.296 0.000 2.823 464 H HA 0.097 4.653 4.556 -0.000 0.000 0.332 464 H C 0.627 176.148 175.328 0.321 0.000 0.980 464 H CA -0.633 55.605 56.048 0.316 0.000 1.286 464 H CB 1.860 31.880 29.762 0.430 0.000 1.541 464 H HN -0.014 nan 8.280 nan 0.000 0.521 465 L N 2.594 123.985 121.223 0.281 0.000 2.137 465 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 465 L C 2.262 179.270 176.870 0.230 0.000 1.085 465 L CA 1.386 56.358 54.840 0.221 0.000 0.760 465 L CB -1.074 41.055 42.059 0.116 0.000 0.893 465 L HN 0.569 nan 8.230 nan 0.000 0.434 466 F N -0.275 119.697 119.950 0.036 0.000 2.126 466 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 466 F C 2.192 177.922 175.800 -0.117 0.000 1.096 466 F CA 1.428 59.342 58.000 -0.144 0.000 1.255 466 F CB -0.524 38.240 39.000 -0.392 0.000 0.997 466 F HN 0.038 nan 8.300 nan 0.000 0.479 467 F N -0.717 119.354 119.950 0.203 0.000 2.494 467 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 467 F C 2.160 177.995 175.800 0.058 0.000 1.106 467 F CA 0.893 58.944 58.000 0.084 0.000 1.452 467 F CB -0.926 38.214 39.000 0.233 0.000 1.085 467 F HN 0.109 nan 8.300 nan 0.000 0.569 468 F N 1.694 121.699 119.950 0.091 0.000 2.161 468 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 468 F C 2.029 177.815 175.800 -0.025 0.000 1.089 468 F CA 1.630 59.675 58.000 0.074 0.000 1.282 468 F CB -0.356 38.673 39.000 0.048 0.000 1.010 468 F HN -0.167 nan 8.300 nan 0.000 0.485 469 K N 0.275 120.725 120.400 0.084 0.000 2.442 469 K HA -0.072 4.248 4.320 -0.000 0.000 0.198 469 K C 1.591 178.094 176.600 -0.161 0.000 1.042 469 K CA 1.061 57.303 56.287 -0.075 0.000 0.958 469 K CB -0.099 32.230 32.500 -0.285 0.000 0.766 469 K HN 0.427 nan 8.250 nan 0.000 0.474 470 L N -0.072 121.080 121.223 -0.119 0.000 2.537 470 L HA 0.209 4.549 4.340 -0.000 0.000 0.224 470 L C 1.831 178.746 176.870 0.075 0.000 1.065 470 L CA 0.384 55.196 54.840 -0.046 0.000 0.860 470 L CB 0.056 42.109 42.059 -0.009 0.000 1.086 470 L HN 0.154 nan 8.230 nan 0.000 0.482 471 I N -3.790 116.822 120.570 0.069 0.000 4.390 471 I HA 0.518 4.688 4.170 -0.000 0.000 0.334 471 I C 0.835 177.041 176.117 0.149 0.000 1.379 471 I CA -0.150 61.227 61.300 0.127 0.000 1.197 471 I CB 0.372 38.422 38.000 0.083 0.000 1.396 471 I HN 0.117 nan 8.210 nan 0.000 0.511 472 G N 3.189 111.828 108.800 -0.268 0.000 2.641 472 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 472 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 472 G C -0.557 174.178 174.900 -0.274 0.000 1.315 472 G CA 0.487 45.152 45.100 -0.724 0.000 0.907 472 G HN 0.789 nan 8.290 nan 0.000 0.572 473 D N -1.371 118.897 120.400 -0.220 0.000 2.549 473 D HA 0.562 5.202 4.640 -0.000 0.000 0.270 473 D C 0.788 176.780 176.300 -0.513 0.000 1.181 473 D CA 0.150 54.145 54.000 -0.008 0.000 1.070 473 D CB 0.259 41.148 40.800 0.148 0.000 1.154 473 D HN 0.921 nan 8.370 nan 0.000 0.602 474 T N -0.763 113.430 114.554 -0.601 0.000 2.853 474 T HA 0.306 4.656 4.350 -0.000 0.000 0.298 474 T C -2.307 171.973 174.700 -0.699 0.000 0.978 474 T CA -1.045 60.386 62.100 -1.116 0.000 1.152 474 T CB -0.100 68.462 68.868 -0.510 0.000 0.914 474 T HN 0.129 nan 8.240 nan 0.000 0.539 475 P HA 0.206 nan 4.420 nan 0.000 0.268 475 P C -0.075 177.135 177.300 -0.150 0.000 1.205 475 P CA -0.579 62.322 63.100 -0.332 0.000 0.771 475 P CB 0.249 31.810 31.700 -0.233 0.000 0.858 476 I N -0.240 120.311 120.570 -0.032 0.000 2.488 476 I HA 0.269 4.439 4.170 -0.000 0.000 0.299 476 I C 0.480 176.642 176.117 0.076 0.000 0.984 476 I CA -0.373 60.932 61.300 0.008 0.000 1.250 476 I CB 1.178 39.178 38.000 -0.001 0.000 1.389 476 I HN 0.199 nan 8.210 nan 0.000 0.488 477 D N 4.497 124.924 120.400 0.045 0.000 2.156 477 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 477 D C 2.105 178.443 176.300 0.063 0.000 0.998 477 D CA 3.044 57.072 54.000 0.047 0.000 0.842 477 D CB -0.719 40.099 40.800 0.031 0.000 0.974 477 D HN 0.922 nan 8.370 nan 0.000 0.447 478 T N 0.437 115.031 114.554 0.067 0.000 2.653 478 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 478 T C 1.864 176.631 174.700 0.111 0.000 1.037 478 T CA 2.050 64.195 62.100 0.074 0.000 1.159 478 T CB -0.839 68.072 68.868 0.072 0.000 0.859 478 T HN 0.062 nan 8.240 nan 0.000 0.449 479 F N 1.262 121.205 119.950 -0.012 0.000 2.084 479 F HA 0.083 4.610 4.527 -0.000 0.000 0.296 479 F C 2.268 178.067 175.800 -0.002 0.000 1.111 479 F CA 0.891 58.884 58.000 -0.011 0.000 1.224 479 F CB -0.506 38.479 39.000 -0.025 0.000 0.991 479 F HN 0.203 nan 8.300 nan 0.000 0.471 480 L N -0.531 120.657 121.223 -0.059 0.000 2.081 480 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 480 L C 2.512 179.310 176.870 -0.120 0.000 1.080 480 L CA 1.485 56.250 54.840 -0.126 0.000 0.754 480 L CB -0.647 41.417 42.059 0.008 0.000 0.893 480 L HN 0.248 nan 8.230 nan 0.000 0.433 481 M N 1.076 120.638 119.600 -0.063 0.000 2.252 481 M HA -0.220 4.259 4.480 -0.000 0.000 0.257 481 M C 1.593 177.850 176.300 -0.073 0.000 1.077 481 M CA 2.014 57.286 55.300 -0.046 0.000 1.066 481 M CB -0.714 31.877 32.600 -0.016 0.000 1.380 481 M HN 0.285 nan 8.290 nan 0.000 0.412 482 E N -0.603 119.516 120.200 -0.134 0.000 2.773 482 E HA 0.377 4.727 4.350 -0.000 0.000 0.302 482 E C 1.011 177.532 176.600 -0.132 0.000 1.574 482 E CA 0.678 56.995 56.400 -0.137 0.000 1.775 482 E CB -1.560 28.046 29.700 -0.157 0.000 1.413 482 E HN 0.716 nan 8.360 nan 0.000 0.471 483 M N -0.557 118.998 119.600 -0.074 0.000 2.371 483 M HA 0.667 5.147 4.480 -0.000 0.000 0.246 483 M C 1.348 177.636 176.300 -0.019 0.000 1.103 483 M CA 0.905 56.192 55.300 -0.022 0.000 1.010 483 M CB -1.006 31.614 32.600 0.034 0.000 1.457 483 M HN 0.891 nan 8.290 nan 0.000 0.486 484 L N 0.000 121.203 121.223 -0.034 0.000 2.949 484 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 484 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 484 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 484 L HN 0.000 nan 8.230 nan 0.000 0.502