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 1ybu_1_C DATA FIRST_RESID 291 DATA SEQUENCE AERMLATIMF TDIVGSTQHA AALGDDRWRD LLDNHDTIVC HEIQRFGGRE DATA SEQUENCE VNTAGDGFVA TFTSPSAAIA CADDIVDAVA ALGIEVRIGI HAGEVEVRDA DATA SEQUENCE XXXTDVAGVA VHIGARVCAL AGPSEVLVSS TVRDIVAGSR HRFAERGEQE DATA SEQUENCE LKGVPGRWRL CVLMRD 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 291 A HA 0.000 nan 4.320 nan 0.000 0.244 291 A C 0.000 177.588 177.584 0.007 0.000 1.274 291 A CA 0.000 52.040 52.037 0.005 0.000 0.836 291 A CB 0.000 19.003 19.000 0.004 0.000 0.831 292 E N -0.922 119.284 120.200 0.009 0.000 1.616 292 E HA 0.450 4.800 4.350 -0.000 0.000 0.166 292 E C -1.173 175.435 176.600 0.013 0.000 1.791 292 E CA -0.808 55.598 56.400 0.010 0.000 1.091 292 E CB 0.269 29.975 29.700 0.010 0.000 1.718 292 E HN 0.136 nan 8.360 nan 0.000 0.657 293 R N 1.381 121.890 120.500 0.015 0.000 2.370 293 R HA 0.324 4.663 4.340 -0.000 0.000 0.309 293 R C -0.722 175.591 176.300 0.020 0.000 1.059 293 R CA 0.752 56.863 56.100 0.019 0.000 0.981 293 R CB 0.124 30.435 30.300 0.019 0.000 0.972 293 R HN 0.323 nan 8.270 nan 0.000 0.437 294 M N 4.354 123.969 119.600 0.024 0.000 2.530 294 M HA 0.345 4.825 4.480 -0.000 0.000 0.307 294 M C -0.793 175.527 176.300 0.032 0.000 1.161 294 M CA -1.006 54.308 55.300 0.025 0.000 0.903 294 M CB 2.155 34.767 32.600 0.021 0.000 1.711 294 M HN 0.354 nan 8.290 nan 0.000 0.451 295 L N 2.202 123.444 121.223 0.031 0.000 2.349 295 L HA 0.743 5.082 4.340 -0.000 0.000 0.275 295 L C -0.465 176.429 176.870 0.040 0.000 1.115 295 L CA -0.008 54.852 54.840 0.034 0.000 0.820 295 L CB 0.874 42.949 42.059 0.027 0.000 1.135 295 L HN 0.957 nan 8.230 nan 0.000 0.445 296 A N 2.814 125.663 122.820 0.048 0.000 2.606 296 A HA 0.672 4.992 4.320 -0.000 0.000 0.293 296 A C -0.885 176.743 177.584 0.073 0.000 1.082 296 A CA -0.501 51.574 52.037 0.063 0.000 0.685 296 A CB 1.852 20.889 19.000 0.062 0.000 1.284 296 A HN 0.549 nan 8.150 nan 0.000 0.408 297 T N 2.474 117.094 114.554 0.109 0.000 2.771 297 T HA 0.587 4.937 4.350 -0.000 0.000 0.281 297 T C -0.194 174.621 174.700 0.191 0.000 0.982 297 T CA -0.104 62.068 62.100 0.119 0.000 0.978 297 T CB 0.261 69.194 68.868 0.108 0.000 0.930 297 T HN 0.452 nan 8.240 nan 0.000 0.447 298 I N 3.219 123.900 120.570 0.185 0.000 2.378 298 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 298 I C -0.288 175.956 176.117 0.211 0.000 0.992 298 I CA -0.895 60.517 61.300 0.187 0.000 1.154 298 I CB 1.666 39.805 38.000 0.231 0.000 1.315 298 I HN 0.524 nan 8.210 nan 0.000 0.448 299 M N 6.292 125.975 119.600 0.138 0.000 2.227 299 M HA 0.528 5.008 4.480 -0.000 0.000 0.335 299 M C -1.970 174.317 176.300 -0.023 0.000 1.053 299 M CA -0.323 55.062 55.300 0.142 0.000 0.973 299 M CB 1.459 34.178 32.600 0.199 0.000 1.623 299 M HN 0.419 nan 8.290 nan 0.000 0.434 300 F N 2.644 122.659 119.950 0.109 0.000 2.467 300 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 300 F C 0.366 176.231 175.800 0.108 0.000 1.123 300 F CA -0.395 57.669 58.000 0.105 0.000 0.964 300 F CB 2.167 41.207 39.000 0.067 0.000 1.136 300 F HN 0.550 nan 8.300 nan 0.000 0.447 301 T N -0.391 114.333 114.554 0.284 0.000 2.887 301 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 301 T C -1.450 173.410 174.700 0.266 0.000 1.021 301 T CA -0.684 61.566 62.100 0.250 0.000 1.000 301 T CB 2.219 71.230 68.868 0.239 0.000 1.034 301 T HN 0.536 nan 8.240 nan 0.000 0.467 302 D N 0.949 121.484 120.400 0.224 0.000 2.886 302 D HA 0.364 5.003 4.640 -0.000 0.000 0.216 302 D C -0.750 175.653 176.300 0.170 0.000 1.256 302 D CA -0.602 53.510 54.000 0.186 0.000 0.844 302 D CB 1.454 42.339 40.800 0.141 0.000 1.669 302 D HN 0.726 nan 8.370 nan 0.000 0.513 303 I N 2.773 123.431 120.570 0.148 0.000 2.556 303 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 303 I C 0.260 176.471 176.117 0.156 0.000 1.114 303 I CA -0.629 60.759 61.300 0.146 0.000 1.418 303 I CB 1.031 39.096 38.000 0.109 0.000 1.394 303 I HN 0.196 nan 8.210 nan 0.000 0.552 304 V N 5.658 125.668 119.914 0.160 0.000 2.555 304 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 304 V C 1.205 177.410 176.094 0.186 0.000 1.044 304 V CA -0.038 62.348 62.300 0.144 0.000 1.026 304 V CB 0.632 32.530 31.823 0.125 0.000 0.981 304 V HN 1.126 nan 8.190 nan 0.000 0.480 305 G N 4.390 113.250 108.800 0.100 0.000 2.395 305 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.300 305 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.300 305 G C 0.851 175.795 174.900 0.073 0.000 0.998 305 G CA 0.564 45.684 45.100 0.033 0.000 1.046 305 G HN 1.292 nan 8.290 nan 0.000 0.513 306 S N -1.947 113.819 115.700 0.110 0.000 2.595 306 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 306 S C 1.637 176.016 174.600 -0.368 0.000 0.974 306 S CA 1.575 59.811 58.200 0.060 0.000 0.942 306 S CB 0.239 63.595 63.200 0.259 0.000 0.766 306 S HN 0.447 nan 8.310 nan 0.000 0.536 307 T N 0.787 115.190 114.554 -0.251 0.000 2.990 307 T HA 0.212 4.562 4.350 -0.000 0.000 0.249 307 T C 1.612 176.133 174.700 -0.299 0.000 1.039 307 T CA 0.151 62.063 62.100 -0.313 0.000 1.036 307 T CB 0.011 68.770 68.868 -0.183 0.000 0.994 307 T HN 0.547 nan 8.240 nan 0.000 0.489 308 Q N -0.310 119.326 119.800 -0.273 0.000 2.212 308 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 308 Q C 1.737 177.540 176.000 -0.327 0.000 0.950 308 Q CA 0.978 56.614 55.803 -0.280 0.000 0.863 308 Q CB 0.111 28.669 28.738 -0.299 0.000 0.944 308 Q HN 0.543 nan 8.270 nan 0.000 0.465 309 H N -0.569 118.362 119.070 -0.231 0.000 2.403 309 H HA 0.050 4.606 4.556 -0.000 0.000 0.298 309 H C 1.879 177.039 175.328 -0.280 0.000 1.059 309 H CA 1.259 57.207 56.048 -0.167 0.000 1.363 309 H CB 0.115 29.880 29.762 0.007 0.000 1.410 309 H HN 0.389 nan 8.280 nan 0.000 0.528 310 A N 1.207 123.659 122.820 -0.614 0.000 1.897 310 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 310 A C 2.675 180.107 177.584 -0.253 0.000 1.181 310 A CA 1.419 53.072 52.037 -0.640 0.000 0.620 310 A CB -0.701 17.584 19.000 -1.192 0.000 0.821 310 A HN 0.397 nan 8.150 nan 0.000 0.443 311 A N 0.162 122.839 122.820 -0.239 0.000 1.851 311 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 311 A C 2.520 180.057 177.584 -0.078 0.000 1.195 311 A CA 2.358 54.312 52.037 -0.139 0.000 0.622 311 A CB -1.207 17.711 19.000 -0.137 0.000 0.831 311 A HN 1.148 nan 8.150 nan 0.000 0.444 312 A N -1.684 121.092 122.820 -0.074 0.000 2.019 312 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 312 A C 1.940 179.539 177.584 0.024 0.000 1.164 312 A CA 1.706 53.729 52.037 -0.023 0.000 0.644 312 A CB -0.301 18.683 19.000 -0.026 0.000 0.805 312 A HN 0.403 nan 8.150 nan 0.000 0.449 313 L N -2.134 119.120 121.223 0.051 0.000 2.357 313 L HA 0.358 4.698 4.340 -0.000 0.000 0.211 313 L C 1.222 178.143 176.870 0.084 0.000 1.075 313 L CA 1.372 56.272 54.840 0.101 0.000 0.830 313 L CB -0.942 41.234 42.059 0.195 0.000 0.996 313 L HN 0.669 nan 8.230 nan 0.000 0.467 314 G N -0.387 108.449 108.800 0.060 0.000 2.719 314 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 314 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 314 G C 0.092 175.061 174.900 0.115 0.000 1.201 314 G CA -0.164 44.969 45.100 0.056 0.000 0.768 314 G HN 0.088 nan 8.290 nan 0.000 0.629 315 D N -0.118 120.343 120.400 0.102 0.000 2.172 315 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 315 D C 1.945 178.351 176.300 0.177 0.000 0.999 315 D CA 1.463 55.562 54.000 0.166 0.000 0.856 315 D CB 0.004 40.870 40.800 0.111 0.000 0.934 315 D HN 0.582 nan 8.370 nan 0.000 0.453 316 D N 0.448 120.917 120.400 0.115 0.000 2.087 316 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 316 D C 1.984 178.339 176.300 0.092 0.000 0.993 316 D CA 0.935 54.987 54.000 0.085 0.000 0.828 316 D CB 0.141 40.977 40.800 0.060 0.000 0.968 316 D HN 0.140 nan 8.370 nan 0.000 0.448 317 R N -0.283 120.285 120.500 0.114 0.000 2.092 317 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 317 R C 2.423 178.815 176.300 0.154 0.000 1.119 317 R CA 0.932 57.099 56.100 0.111 0.000 0.970 317 R CB -0.504 29.863 30.300 0.112 0.000 0.864 317 R HN 0.486 nan 8.270 nan 0.000 0.440 318 W N 2.543 123.853 121.300 0.017 0.000 2.338 318 W HA -0.252 4.408 4.660 -0.000 0.000 0.304 318 W C 1.887 178.409 176.519 0.006 0.000 1.212 318 W CA 1.274 58.628 57.345 0.014 0.000 1.264 318 W CB -0.175 29.297 29.460 0.019 0.000 1.142 318 W HN 0.050 nan 8.180 nan 0.000 0.512 319 R N 0.893 121.367 120.500 -0.044 0.000 2.081 319 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 319 R C 1.668 177.858 176.300 -0.184 0.000 1.131 319 R CA 2.160 58.158 56.100 -0.169 0.000 0.960 319 R CB -0.914 29.371 30.300 -0.025 0.000 0.856 319 R HN 0.125 nan 8.270 nan 0.000 0.436 320 D N 0.891 121.234 120.400 -0.095 0.000 2.117 320 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 320 D C 1.973 178.206 176.300 -0.111 0.000 0.982 320 D CA 0.859 54.814 54.000 -0.075 0.000 0.828 320 D CB -0.153 40.631 40.800 -0.026 0.000 0.967 320 D HN 0.176 nan 8.370 nan 0.000 0.464 321 L N 1.080 122.219 121.223 -0.141 0.000 1.989 321 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 321 L C 2.203 178.915 176.870 -0.263 0.000 1.071 321 L CA 1.386 56.128 54.840 -0.162 0.000 0.749 321 L CB -0.942 41.038 42.059 -0.132 0.000 0.890 321 L HN -0.046 nan 8.230 nan 0.000 0.431 322 L N -0.149 120.762 121.223 -0.519 0.000 2.081 322 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 322 L C 2.042 178.799 176.870 -0.189 0.000 1.080 322 L CA 1.971 56.492 54.840 -0.531 0.000 0.754 322 L CB -0.986 40.621 42.059 -0.752 0.000 0.893 322 L HN 0.364 nan 8.230 nan 0.000 0.433 323 D N -1.452 118.861 120.400 -0.145 0.000 2.224 323 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 323 D C 1.904 178.203 176.300 -0.002 0.000 0.965 323 D CA 0.938 54.910 54.000 -0.047 0.000 0.852 323 D CB -0.085 40.684 40.800 -0.051 0.000 0.947 323 D HN 0.481 nan 8.370 nan 0.000 0.494 324 N N -0.863 117.829 118.700 -0.014 0.000 2.207 324 N HA -0.138 4.602 4.740 -0.000 0.000 0.182 324 N C 1.803 177.334 175.510 0.035 0.000 1.020 324 N CA 0.490 53.541 53.050 0.001 0.000 0.858 324 N CB -0.014 38.465 38.487 -0.013 0.000 0.991 324 N HN 0.206 nan 8.380 nan 0.000 0.427 325 H N 1.772 120.809 119.070 -0.055 0.000 2.290 325 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 325 H C 0.752 176.096 175.328 0.028 0.000 1.087 325 H CA 1.834 57.868 56.048 -0.024 0.000 1.291 325 H CB -0.136 29.601 29.762 -0.042 0.000 1.369 325 H HN 0.140 nan 8.280 nan 0.000 0.492 326 D N -0.132 120.470 120.400 0.336 0.000 2.104 326 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 326 D C 2.397 178.762 176.300 0.109 0.000 0.994 326 D CA 2.561 56.785 54.000 0.372 0.000 0.830 326 D CB -0.581 40.432 40.800 0.355 0.000 0.959 326 D HN 0.633 nan 8.370 nan 0.000 0.452 327 T N -0.528 114.059 114.554 0.055 0.000 2.708 327 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 327 T C 2.275 176.956 174.700 -0.032 0.000 1.037 327 T CA 0.631 62.740 62.100 0.015 0.000 1.146 327 T CB -0.554 68.314 68.868 0.001 0.000 0.865 327 T HN 0.126 nan 8.240 nan 0.000 0.435 328 I N 0.940 121.466 120.570 -0.073 0.000 2.058 328 I HA -0.202 3.968 4.170 -0.000 0.000 0.235 328 I C 2.748 178.778 176.117 -0.145 0.000 1.053 328 I CA 1.325 62.571 61.300 -0.090 0.000 1.313 328 I CB -0.610 37.324 38.000 -0.111 0.000 1.039 328 I HN 0.098 nan 8.210 nan 0.000 0.396 329 V N 0.464 120.167 119.914 -0.351 0.000 2.250 329 V HA -0.430 3.690 4.120 -0.000 0.000 0.250 329 V C 2.658 178.448 176.094 -0.507 0.000 1.060 329 V CA 2.345 64.341 62.300 -0.506 0.000 1.030 329 V CB -0.736 30.570 31.823 -0.861 0.000 0.643 329 V HN 0.743 nan 8.190 nan 0.000 0.445 330 C N -0.310 118.650 119.300 -0.566 0.000 2.411 330 C HA -0.249 4.211 4.460 -0.000 0.000 0.279 330 C C 2.766 177.670 174.990 -0.144 0.000 1.288 330 C CA 1.628 60.432 59.018 -0.357 0.000 1.764 330 C CB -1.479 26.187 27.740 -0.123 0.000 1.974 330 C HN 0.788 nan 8.230 nan 0.000 0.498 331 H N 0.033 119.017 119.070 -0.143 0.000 2.363 331 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 331 H C 2.120 177.440 175.328 -0.014 0.000 1.074 331 H CA 1.707 57.717 56.048 -0.064 0.000 1.354 331 H CB -0.141 29.591 29.762 -0.050 0.000 1.397 331 H HN 0.527 nan 8.280 nan 0.000 0.516 332 E N 0.983 121.146 120.200 -0.062 0.000 2.031 332 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 332 E C 2.641 179.292 176.600 0.085 0.000 0.994 332 E CA 0.795 57.213 56.400 0.030 0.000 0.800 332 E CB -0.283 29.434 29.700 0.027 0.000 0.752 332 E HN 0.536 nan 8.360 nan 0.000 0.447 333 I N 1.286 121.851 120.570 -0.009 0.000 2.113 333 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 333 I C 2.934 179.063 176.117 0.021 0.000 1.064 333 I CA 1.679 63.011 61.300 0.053 0.000 1.320 333 I CB -0.342 37.602 38.000 -0.094 0.000 1.028 333 I HN 0.190 nan 8.210 nan 0.000 0.406 334 Q N 0.685 120.432 119.800 -0.088 0.000 2.135 334 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 334 Q C 2.417 178.357 176.000 -0.101 0.000 0.981 334 Q CA 1.296 57.035 55.803 -0.106 0.000 0.856 334 Q CB -0.005 28.658 28.738 -0.124 0.000 0.902 334 Q HN 0.332 nan 8.270 nan 0.000 0.425 335 R N -0.093 120.308 120.500 -0.164 0.000 2.097 335 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 335 R C 1.427 177.652 176.300 -0.124 0.000 1.135 335 R CA 1.389 57.367 56.100 -0.204 0.000 0.934 335 R CB -0.624 29.553 30.300 -0.205 0.000 0.846 335 R HN 0.286 nan 8.270 nan 0.000 0.431 336 F N 0.671 120.626 119.950 0.007 0.000 2.726 336 F HA 0.157 4.684 4.527 -0.000 0.000 0.296 336 F C 1.528 177.447 175.800 0.198 0.000 1.250 336 F CA 0.629 58.698 58.000 0.115 0.000 1.434 336 F CB -0.416 38.678 39.000 0.157 0.000 1.043 336 F HN 0.329 nan 8.300 nan 0.000 0.508 337 G N 0.178 109.075 108.800 0.162 0.000 2.200 337 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 337 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 337 G C 0.949 175.821 174.900 -0.046 0.000 0.993 337 G CA 0.083 45.227 45.100 0.075 0.000 0.701 337 G HN 0.805 nan 8.290 nan 0.000 0.524 338 G N -1.095 107.585 108.800 -0.200 0.000 2.667 338 G HA2 0.494 4.454 3.960 -0.000 0.000 0.250 338 G HA3 0.494 4.454 3.960 -0.000 0.000 0.250 338 G C 0.057 174.624 174.900 -0.556 0.000 1.212 338 G CA -0.165 44.303 45.100 -1.054 0.000 0.874 338 G HN 0.538 nan 8.290 nan 0.000 0.561 339 R N 0.228 120.379 120.500 -0.580 0.000 2.502 339 R HA 0.256 4.596 4.340 -0.000 0.000 0.300 339 R C -0.878 175.279 176.300 -0.238 0.000 0.984 339 R CA -0.500 55.426 56.100 -0.291 0.000 0.882 339 R CB 1.303 31.479 30.300 -0.207 0.000 1.180 339 R HN 0.642 nan 8.270 nan 0.000 0.444 340 E N 2.481 122.600 120.200 -0.135 0.000 2.289 340 E HA 0.073 4.422 4.350 -0.000 0.000 0.278 340 E C 0.444 177.018 176.600 -0.043 0.000 1.032 340 E CA -0.403 55.965 56.400 -0.053 0.000 0.854 340 E CB 1.684 31.420 29.700 0.060 0.000 1.046 340 E HN 0.392 nan 8.360 nan 0.000 0.409 341 V N 1.194 121.077 119.914 -0.051 0.000 2.940 341 V HA 0.152 4.272 4.120 -0.000 0.000 0.366 341 V C 0.968 177.035 176.094 -0.045 0.000 1.353 341 V CA -0.418 61.852 62.300 -0.050 0.000 1.232 341 V CB -0.465 31.315 31.823 -0.071 0.000 1.278 341 V HN 0.670 nan 8.190 nan 0.000 0.546 342 N N 2.462 121.154 118.700 -0.012 0.000 1.409 342 N HA -0.286 4.453 4.740 -0.000 0.000 0.113 342 N C 1.126 176.545 175.510 -0.152 0.000 0.398 342 N CA 3.017 56.068 53.050 0.002 0.000 0.788 342 N CB -0.795 37.708 38.487 0.027 0.000 0.637 342 N HN 0.964 nan 8.380 nan 0.000 1.398 343 T N -2.053 112.393 114.554 -0.181 0.000 2.875 343 T HA 0.676 5.026 4.350 -0.000 0.000 0.284 343 T C -0.064 174.563 174.700 -0.122 0.000 0.995 343 T CA -0.110 61.833 62.100 -0.262 0.000 1.060 343 T CB 1.800 70.497 68.868 -0.285 0.000 0.967 343 T HN 0.365 nan 8.240 nan 0.000 0.476 344 A N 2.807 125.569 122.820 -0.097 0.000 3.106 344 A HA 0.724 5.043 4.320 -0.000 0.000 0.306 344 A C 1.455 179.044 177.584 0.009 0.000 1.192 344 A CA 0.139 52.199 52.037 0.038 0.000 0.994 344 A CB -1.235 17.861 19.000 0.160 0.000 1.107 344 A HN 2.008 nan 8.150 nan 0.000 0.585 345 G N 0.638 109.412 108.800 -0.044 0.000 2.675 345 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.312 345 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.312 345 G C 0.108 174.969 174.900 -0.065 0.000 1.186 345 G CA 0.416 45.494 45.100 -0.037 0.000 0.965 345 G HN 0.443 nan 8.290 nan 0.000 0.548 346 D N 3.682 124.079 120.400 -0.006 0.000 2.801 346 D HA 0.502 5.142 4.640 -0.000 0.000 0.232 346 D C 0.797 177.105 176.300 0.014 0.000 1.128 346 D CA 1.460 55.453 54.000 -0.011 0.000 1.003 346 D CB -0.252 40.596 40.800 0.080 0.000 1.110 346 D HN 1.064 nan 8.370 nan 0.000 0.477 347 G N -0.451 108.340 108.800 -0.014 0.000 2.320 347 G HA2 0.359 4.319 3.960 -0.000 0.000 0.296 347 G HA3 0.359 4.319 3.960 -0.000 0.000 0.296 347 G C -1.599 173.297 174.900 -0.007 0.000 1.306 347 G CA -0.851 44.352 45.100 0.173 0.000 0.836 347 G HN 0.064 nan 8.290 nan 0.000 0.517 348 F N -1.269 118.739 119.950 0.096 0.000 2.654 348 F HA 0.846 5.373 4.527 -0.000 0.000 0.334 348 F C 0.143 175.893 175.800 -0.082 0.000 1.078 348 F CA -0.961 57.049 58.000 0.017 0.000 0.986 348 F CB 2.551 41.557 39.000 0.010 0.000 1.362 348 F HN 0.340 nan 8.300 nan 0.000 0.498 349 V N 0.875 120.805 119.914 0.026 0.000 2.733 349 V HA 0.885 5.004 4.120 -0.000 0.000 0.306 349 V C -1.006 174.994 176.094 -0.157 0.000 1.084 349 V CA -0.808 61.298 62.300 -0.323 0.000 0.905 349 V CB 1.473 32.999 31.823 -0.495 0.000 1.010 349 V HN 0.983 nan 8.190 nan 0.000 0.424 350 A N 2.612 125.328 122.820 -0.172 0.000 2.594 350 A HA 0.959 5.279 4.320 -0.000 0.000 0.295 350 A C -0.406 177.103 177.584 -0.125 0.000 1.071 350 A CA -0.341 51.609 52.037 -0.146 0.000 0.685 350 A CB 2.216 21.126 19.000 -0.150 0.000 1.285 350 A HN 1.021 nan 8.150 nan 0.000 0.405 351 T N -0.961 113.454 114.554 -0.231 0.000 2.829 351 T HA 0.799 5.149 4.350 -0.000 0.000 0.280 351 T C -0.872 173.655 174.700 -0.289 0.000 0.999 351 T CA -0.374 61.659 62.100 -0.112 0.000 0.983 351 T CB 0.638 69.468 68.868 -0.062 0.000 0.968 351 T HN 0.371 nan 8.240 nan 0.000 0.446 352 F N 1.002 120.950 119.950 -0.003 0.000 2.546 352 F HA 0.463 4.990 4.527 -0.000 0.000 0.320 352 F C 1.696 177.504 175.800 0.013 0.000 1.076 352 F CA -1.192 56.812 58.000 0.008 0.000 0.928 352 F CB 2.270 41.277 39.000 0.012 0.000 1.189 352 F HN 0.768 nan 8.300 nan 0.000 0.465 353 T N -2.993 111.675 114.554 0.190 0.000 3.113 353 T HA 0.060 4.410 4.350 -0.000 0.000 0.256 353 T C 0.498 175.272 174.700 0.124 0.000 1.131 353 T CA 0.270 62.441 62.100 0.118 0.000 1.074 353 T CB -0.032 68.880 68.868 0.072 0.000 0.944 353 T HN 0.375 nan 8.240 nan 0.000 0.516 354 S N 1.641 117.444 115.700 0.171 0.000 2.647 354 S HA 0.476 4.945 4.470 -0.000 0.000 0.300 354 S C -2.319 172.330 174.600 0.081 0.000 1.129 354 S CA -1.610 56.661 58.200 0.118 0.000 1.029 354 S CB 1.986 65.258 63.200 0.120 0.000 1.007 354 S HN -0.144 nan 8.310 nan 0.000 0.484 355 P HA -0.031 nan 4.420 nan 0.000 0.218 355 P C 1.405 178.681 177.300 -0.041 0.000 1.149 355 P CA 0.948 64.043 63.100 -0.007 0.000 0.817 355 P CB 0.104 31.808 31.700 0.008 0.000 0.785 356 S N -0.407 115.312 115.700 0.033 0.000 2.355 356 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 356 S C 2.075 176.679 174.600 0.006 0.000 1.031 356 S CA 1.323 59.579 58.200 0.094 0.000 0.993 356 S CB -0.974 62.340 63.200 0.191 0.000 0.859 356 S HN 0.147 nan 8.310 nan 0.000 0.453 357 A N 1.698 124.523 122.820 0.010 0.000 1.865 357 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 357 A C 2.378 179.703 177.584 -0.431 0.000 1.191 357 A CA 1.921 53.968 52.037 0.016 0.000 0.623 357 A CB -1.314 17.793 19.000 0.178 0.000 0.826 357 A HN 0.541 nan 8.150 nan 0.000 0.444 358 A N -0.277 122.060 122.820 -0.805 0.000 1.948 358 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 358 A C 2.118 179.245 177.584 -0.761 0.000 1.177 358 A CA 1.768 52.955 52.037 -1.416 0.000 0.636 358 A CB -0.650 17.807 19.000 -0.906 0.000 0.815 358 A HN 0.543 nan 8.150 nan 0.000 0.449 359 I N -0.809 119.468 120.570 -0.489 0.000 2.353 359 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 359 I C 2.875 178.711 176.117 -0.467 0.000 1.119 359 I CA 0.835 61.874 61.300 -0.435 0.000 1.417 359 I CB -0.253 37.441 38.000 -0.509 0.000 1.078 359 I HN 0.354 nan 8.210 nan 0.000 0.421 360 A N -0.360 122.209 122.820 -0.420 0.000 1.929 360 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 360 A C 2.483 179.539 177.584 -0.882 0.000 1.176 360 A CA 1.534 53.372 52.037 -0.332 0.000 0.628 360 A CB -1.185 17.874 19.000 0.099 0.000 0.816 360 A HN 0.575 nan 8.150 nan 0.000 0.444 361 C N -0.671 117.871 119.300 -1.264 0.000 2.446 361 C HA 0.126 4.585 4.460 -0.000 0.000 0.277 361 C C 3.143 177.736 174.990 -0.661 0.000 1.275 361 C CA 1.124 59.290 59.018 -1.420 0.000 1.727 361 C CB -1.241 25.991 27.740 -0.846 0.000 2.010 361 C HN 0.659 nan 8.230 nan 0.000 0.486 362 A N -0.450 122.083 122.820 -0.478 0.000 1.969 362 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 362 A C 1.831 179.294 177.584 -0.203 0.000 1.169 362 A CA 2.227 54.104 52.037 -0.267 0.000 0.635 362 A CB -0.737 18.140 19.000 -0.204 0.000 0.810 362 A HN 0.761 nan 8.150 nan 0.000 0.445 363 D N -1.174 119.087 120.400 -0.232 0.000 2.213 363 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 363 D C 1.432 177.665 176.300 -0.112 0.000 0.961 363 D CA 1.025 54.940 54.000 -0.143 0.000 0.853 363 D CB -0.018 40.702 40.800 -0.132 0.000 0.967 363 D HN 0.351 nan 8.370 nan 0.000 0.496 364 D N -0.548 119.757 120.400 -0.159 0.000 2.117 364 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 364 D C 1.992 178.253 176.300 -0.064 0.000 0.982 364 D CA 0.747 54.703 54.000 -0.072 0.000 0.828 364 D CB 0.059 40.838 40.800 -0.034 0.000 0.967 364 D HN 0.255 nan 8.370 nan 0.000 0.464 365 I N -0.199 120.299 120.570 -0.119 0.000 2.163 365 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 365 I C 2.265 178.346 176.117 -0.059 0.000 1.085 365 I CA 0.604 61.846 61.300 -0.097 0.000 1.347 365 I CB -0.185 37.739 38.000 -0.127 0.000 1.044 365 I HN -0.045 nan 8.210 nan 0.000 0.408 366 V N 0.681 120.565 119.914 -0.051 0.000 2.453 366 V HA -0.329 3.790 4.120 -0.000 0.000 0.252 366 V C 1.968 178.057 176.094 -0.008 0.000 1.068 366 V CA 2.017 64.306 62.300 -0.018 0.000 1.070 366 V CB -0.616 31.195 31.823 -0.019 0.000 0.664 366 V HN 0.447 nan 8.190 nan 0.000 0.461 367 D N -0.233 120.158 120.400 -0.014 0.000 2.162 367 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 367 D C 2.217 178.517 176.300 -0.000 0.000 0.964 367 D CA 1.334 55.333 54.000 -0.002 0.000 0.847 367 D CB -0.062 40.739 40.800 0.002 0.000 0.988 367 D HN 0.432 nan 8.370 nan 0.000 0.480 368 A N 1.039 123.855 122.820 -0.006 0.000 2.019 368 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 368 A C 2.339 179.912 177.584 -0.017 0.000 1.164 368 A CA 1.576 53.607 52.037 -0.008 0.000 0.644 368 A CB -0.441 18.555 19.000 -0.007 0.000 0.805 368 A HN 0.246 nan 8.150 nan 0.000 0.449 369 V N -3.772 116.132 119.914 -0.017 0.000 3.174 369 V HA 0.327 4.447 4.120 -0.000 0.000 0.254 369 V C 2.241 178.348 176.094 0.022 0.000 1.120 369 V CA 1.183 63.484 62.300 0.001 0.000 1.114 369 V CB -0.712 31.125 31.823 0.023 0.000 0.756 369 V HN 0.411 nan 8.190 nan 0.000 0.467 370 A N 0.836 123.667 122.820 0.020 0.000 2.121 370 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 370 A C 2.273 179.868 177.584 0.019 0.000 1.154 370 A CA 1.600 53.652 52.037 0.025 0.000 0.679 370 A CB -0.725 18.289 19.000 0.023 0.000 0.795 370 A HN 1.040 nan 8.150 nan 0.000 0.458 371 A N -0.880 121.947 122.820 0.012 0.000 2.235 371 A HA 0.302 4.622 4.320 -0.000 0.000 0.208 371 A C 1.668 179.257 177.584 0.008 0.000 1.172 371 A CA 0.677 52.719 52.037 0.009 0.000 0.786 371 A CB -0.340 18.662 19.000 0.003 0.000 0.804 371 A HN 0.463 nan 8.150 nan 0.000 0.479 372 L N -2.190 119.039 121.223 0.009 0.000 2.616 372 L HA 0.285 4.624 4.340 -0.000 0.000 0.229 372 L C 1.662 178.535 176.870 0.005 0.000 1.110 372 L CA 0.611 55.455 54.840 0.006 0.000 0.884 372 L CB 0.278 42.342 42.059 0.007 0.000 1.115 372 L HN 0.505 nan 8.230 nan 0.000 0.481 373 G N 1.339 110.146 108.800 0.012 0.000 2.194 373 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 373 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 373 G C 0.302 175.202 174.900 -0.000 0.000 0.987 373 G CA 0.204 45.317 45.100 0.021 0.000 0.635 373 G HN 0.355 nan 8.290 nan 0.000 0.520 374 I N -1.905 118.643 120.570 -0.035 0.000 2.648 374 I HA 0.892 5.062 4.170 -0.000 0.000 0.304 374 I C -0.332 175.808 176.117 0.038 0.000 1.009 374 I CA -1.293 59.964 61.300 -0.071 0.000 1.114 374 I CB 1.788 39.698 38.000 -0.150 0.000 1.293 374 I HN 0.023 nan 8.210 nan 0.000 0.449 375 E N 3.379 123.628 120.200 0.083 0.000 2.207 375 E HA 0.632 4.982 4.350 -0.000 0.000 0.270 375 E C -1.182 175.488 176.600 0.117 0.000 0.927 375 E CA -0.973 55.483 56.400 0.094 0.000 0.799 375 E CB 3.058 32.815 29.700 0.094 0.000 1.172 375 E HN 0.419 nan 8.360 nan 0.000 0.404 376 V N 1.993 121.973 119.914 0.110 0.000 2.769 376 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 376 V C -0.361 175.795 176.094 0.103 0.000 1.058 376 V CA -0.816 61.564 62.300 0.133 0.000 0.952 376 V CB 1.777 33.689 31.823 0.149 0.000 1.019 376 V HN 0.669 nan 8.190 nan 0.000 0.445 377 R N 3.286 123.852 120.500 0.110 0.000 2.589 377 R HA 0.854 5.194 4.340 -0.000 0.000 0.293 377 R C -1.385 174.975 176.300 0.101 0.000 0.963 377 R CA -0.642 55.511 56.100 0.088 0.000 0.905 377 R CB 1.566 31.913 30.300 0.077 0.000 1.144 377 R HN 0.543 nan 8.270 nan 0.000 0.459 378 I N 1.265 121.886 120.570 0.084 0.000 2.647 378 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 378 I C -0.242 175.934 176.117 0.099 0.000 1.078 378 I CA -1.185 60.174 61.300 0.098 0.000 1.048 378 I CB 2.625 40.662 38.000 0.061 0.000 1.239 378 I HN 0.916 nan 8.210 nan 0.000 0.421 379 G N 6.319 115.207 108.800 0.146 0.000 2.566 379 G HA2 0.805 4.765 3.960 -0.000 0.000 0.311 379 G HA3 0.805 4.765 3.960 -0.000 0.000 0.311 379 G C -1.084 173.935 174.900 0.197 0.000 1.322 379 G CA -0.394 44.786 45.100 0.134 0.000 0.969 379 G HN 0.443 nan 8.290 nan 0.000 0.490 380 I N 0.781 121.441 120.570 0.150 0.000 2.689 380 I HA 0.547 4.717 4.170 -0.000 0.000 0.299 380 I C -0.669 175.568 176.117 0.201 0.000 1.059 380 I CA -0.966 60.434 61.300 0.165 0.000 1.055 380 I CB 2.802 40.843 38.000 0.068 0.000 1.243 380 I HN 0.655 nan 8.210 nan 0.000 0.425 381 H N 3.071 122.202 119.070 0.102 0.000 3.037 381 H HA 0.817 5.373 4.556 -0.000 0.000 0.355 381 H C -1.784 173.600 175.328 0.094 0.000 1.263 381 H CA -0.439 55.655 56.048 0.077 0.000 1.129 381 H CB 2.099 31.890 29.762 0.048 0.000 1.861 381 H HN 0.766 nan 8.280 nan 0.000 0.546 382 A N 1.699 124.121 122.820 -0.663 0.000 2.449 382 A HA 0.844 5.164 4.320 -0.000 0.000 0.302 382 A C -0.561 176.827 177.584 -0.327 0.000 1.048 382 A CA -0.011 51.845 52.037 -0.301 0.000 0.708 382 A CB 1.461 20.351 19.000 -0.183 0.000 1.274 382 A HN 1.222 nan 8.150 nan 0.000 0.410 383 G N 0.209 108.988 108.800 -0.035 0.000 2.356 383 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 383 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 383 G C -1.444 173.502 174.900 0.077 0.000 1.423 383 G CA -0.828 44.309 45.100 0.062 0.000 0.806 383 G HN 0.740 nan 8.290 nan 0.000 0.527 384 E N -0.891 119.356 120.200 0.077 0.000 2.366 384 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 384 E C 0.049 176.689 176.600 0.066 0.000 1.051 384 E CA -0.396 56.039 56.400 0.060 0.000 0.884 384 E CB 2.063 31.791 29.700 0.048 0.000 1.006 384 E HN 0.833 nan 8.360 nan 0.000 0.417 385 V N -0.951 118.995 119.914 0.054 0.000 3.049 385 V HA 0.362 4.482 4.120 -0.000 0.000 0.309 385 V C -0.661 175.453 176.094 0.034 0.000 1.148 385 V CA -1.216 61.114 62.300 0.050 0.000 0.990 385 V CB 2.130 33.992 31.823 0.065 0.000 1.039 385 V HN 0.430 nan 8.190 nan 0.000 0.430 386 E N 2.037 122.253 120.200 0.027 0.000 2.217 386 E HA 0.377 4.727 4.350 -0.000 0.000 0.279 386 E C -0.462 176.151 176.600 0.020 0.000 1.068 386 E CA -0.012 56.400 56.400 0.019 0.000 0.882 386 E CB 1.561 31.269 29.700 0.013 0.000 1.039 386 E HN 0.637 nan 8.360 nan 0.000 0.418 387 V N 5.522 125.446 119.914 0.017 0.000 2.465 387 V HA 0.391 4.511 4.120 -0.000 0.000 0.279 387 V C 0.720 176.820 176.094 0.010 0.000 1.045 387 V CA -0.149 62.158 62.300 0.013 0.000 0.938 387 V CB 0.845 32.673 31.823 0.010 0.000 0.986 387 V HN 0.659 nan 8.190 nan 0.000 0.467 388 R N 3.209 123.715 120.500 0.009 0.000 3.589 388 R HA 0.605 4.945 4.340 -0.000 0.000 0.210 388 R C -0.995 175.308 176.300 0.005 0.000 1.086 388 R CA -0.871 55.234 56.100 0.008 0.000 0.806 388 R CB 0.452 30.759 30.300 0.012 0.000 1.400 388 R HN 0.630 nan 8.270 nan 0.000 0.412 389 D N 0.155 120.559 120.400 0.006 0.000 2.712 389 D HA 0.610 5.250 4.640 -0.000 0.000 0.252 389 D C -0.056 176.247 176.300 0.004 0.000 1.123 389 D CA -0.025 53.977 54.000 0.004 0.000 1.109 389 D CB 1.488 42.290 40.800 0.004 0.000 1.313 389 D HN 0.739 nan 8.370 nan 0.000 0.629 395 D N 0.723 121.120 120.400 -0.006 0.000 2.602 395 D HA 0.689 5.329 4.640 -0.000 0.000 0.236 395 D C -1.246 175.060 176.300 0.009 0.000 1.209 395 D CA -0.346 53.654 54.000 0.001 0.000 0.831 395 D CB 2.845 43.650 40.800 0.008 0.000 1.478 395 D HN 0.554 nan 8.370 nan 0.000 0.438 396 V N 0.455 120.381 119.914 0.020 0.000 3.040 396 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 396 V C -0.650 175.477 176.094 0.056 0.000 1.115 396 V CA -0.398 61.922 62.300 0.033 0.000 0.998 396 V CB 1.850 33.692 31.823 0.033 0.000 1.042 396 V HN 0.824 nan 8.190 nan 0.000 0.433 397 A N 1.456 124.307 122.820 0.052 0.000 2.604 397 A HA 1.011 5.331 4.320 -0.000 0.000 0.295 397 A C -0.384 177.210 177.584 0.017 0.000 1.067 397 A CA 0.049 52.117 52.037 0.051 0.000 0.683 397 A CB 1.894 20.918 19.000 0.040 0.000 1.281 397 A HN 2.188 nan 8.150 nan 0.000 0.407 398 G N -1.172 107.605 108.800 -0.038 0.000 2.353 398 G HA2 0.484 4.444 3.960 -0.000 0.000 0.308 398 G HA3 0.484 4.444 3.960 -0.000 0.000 0.308 398 G C 0.376 175.156 174.900 -0.200 0.000 1.418 398 G CA 0.366 45.413 45.100 -0.087 0.000 0.966 398 G HN 1.954 nan 8.290 nan 0.000 0.638 399 V N 0.672 120.466 119.914 -0.200 0.000 2.720 399 V HA 0.126 4.246 4.120 -0.000 0.000 0.256 399 V C 2.725 178.750 176.094 -0.116 0.000 1.082 399 V CA 3.270 65.430 62.300 -0.234 0.000 1.101 399 V CB -0.695 31.059 31.823 -0.114 0.000 0.693 399 V HN 1.825 nan 8.190 nan 0.000 0.479 400 A N -0.518 122.296 122.820 -0.009 0.000 1.930 400 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 400 A C 2.310 179.946 177.584 0.087 0.000 1.175 400 A CA 1.947 54.030 52.037 0.078 0.000 0.627 400 A CB -0.611 18.525 19.000 0.227 0.000 0.815 400 A HN 0.456 nan 8.150 nan 0.000 0.443 401 V N -0.245 119.753 119.914 0.139 0.000 2.343 401 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 401 V C 2.237 178.446 176.094 0.192 0.000 1.051 401 V CA 2.131 64.606 62.300 0.292 0.000 1.036 401 V CB -1.180 30.837 31.823 0.324 0.000 0.654 401 V HN 0.718 nan 8.190 nan 0.000 0.451 402 H N -0.841 118.173 119.070 -0.093 0.000 2.457 402 H HA -0.052 4.504 4.556 -0.000 0.000 0.294 402 H C 2.329 177.445 175.328 -0.354 0.000 1.064 402 H CA 1.399 57.325 56.048 -0.204 0.000 1.330 402 H CB 0.117 29.791 29.762 -0.146 0.000 1.395 402 H HN 0.374 nan 8.280 nan 0.000 0.541 403 I N 0.250 120.642 120.570 -0.297 0.000 2.286 403 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 403 I C 2.819 178.612 176.117 -0.539 0.000 1.104 403 I CA 0.899 61.838 61.300 -0.602 0.000 1.397 403 I CB -0.346 37.009 38.000 -1.074 0.000 1.072 403 I HN 0.245 nan 8.210 nan 0.000 0.417 404 G N 0.772 109.347 108.800 -0.375 0.000 2.511 404 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 404 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 404 G C 1.837 176.264 174.900 -0.788 0.000 1.218 404 G CA 0.878 45.833 45.100 -0.241 0.000 0.788 404 G HN 0.477 nan 8.290 nan 0.000 0.560 405 A N -0.001 121.821 122.820 -1.663 0.000 2.148 405 A HA -0.119 4.201 4.320 -0.000 0.000 0.222 405 A C 2.283 179.473 177.584 -0.657 0.000 1.161 405 A CA 2.151 53.246 52.037 -1.570 0.000 0.662 405 A CB -0.338 18.068 19.000 -0.990 0.000 0.799 405 A HN 0.426 nan 8.150 nan 0.000 0.466 406 R N -1.224 118.970 120.500 -0.510 0.000 2.307 406 R HA 0.128 4.468 4.340 -0.000 0.000 0.200 406 R C 1.574 177.726 176.300 -0.248 0.000 0.893 406 R CA 0.869 56.774 56.100 -0.325 0.000 1.042 406 R CB 0.230 30.341 30.300 -0.315 0.000 1.059 406 R HN 0.436 nan 8.270 nan 0.000 0.530 407 V N -0.921 118.846 119.914 -0.244 0.000 3.541 407 V HA -0.012 4.108 4.120 -0.000 0.000 0.267 407 V C 1.632 177.685 176.094 -0.069 0.000 1.213 407 V CA 0.852 63.073 62.300 -0.132 0.000 1.149 407 V CB 0.020 31.791 31.823 -0.087 0.000 0.822 407 V HN 0.469 nan 8.190 nan 0.000 0.462 408 C N 1.040 120.282 119.300 -0.096 0.000 2.500 408 C HA 0.222 4.682 4.460 -0.000 0.000 0.279 408 C C 3.074 178.053 174.990 -0.019 0.000 1.288 408 C CA 1.131 60.142 59.018 -0.011 0.000 1.710 408 C CB -1.234 26.521 27.740 0.025 0.000 2.052 408 C HN 0.711 nan 8.230 nan 0.000 0.488 409 A N 0.088 122.867 122.820 -0.068 0.000 2.070 409 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 409 A C 2.017 179.581 177.584 -0.033 0.000 1.159 409 A CA 1.501 53.508 52.037 -0.050 0.000 0.656 409 A CB -0.557 18.394 19.000 -0.081 0.000 0.800 409 A HN 0.705 nan 8.150 nan 0.000 0.453 410 L N -0.953 120.247 121.223 -0.038 0.000 2.529 410 L HA 0.205 4.545 4.340 -0.000 0.000 0.223 410 L C 1.354 178.226 176.870 0.003 0.000 1.113 410 L CA 0.017 54.845 54.840 -0.020 0.000 0.861 410 L CB -0.154 41.888 42.059 -0.028 0.000 1.012 410 L HN 0.342 nan 8.230 nan 0.000 0.461 411 A N 0.411 123.237 122.820 0.011 0.000 2.440 411 A HA 0.494 4.814 4.320 -0.000 0.000 0.251 411 A C 0.728 178.331 177.584 0.033 0.000 1.089 411 A CA 0.216 52.271 52.037 0.029 0.000 0.779 411 A CB 0.061 19.086 19.000 0.041 0.000 1.022 411 A HN 0.229 nan 8.150 nan 0.000 0.492 412 G N 1.457 110.277 108.800 0.035 0.000 2.588 412 G HA2 0.523 4.483 3.960 -0.000 0.000 0.281 412 G HA3 0.523 4.483 3.960 -0.000 0.000 0.281 412 G C -2.798 172.128 174.900 0.043 0.000 1.236 412 G CA -1.461 43.660 45.100 0.035 0.000 0.969 412 G HN 0.535 nan 8.290 nan 0.000 0.504 413 P HA 0.168 nan 4.420 nan 0.000 0.268 413 P C 0.303 177.632 177.300 0.049 0.000 1.204 413 P CA 0.359 63.492 63.100 0.055 0.000 0.768 413 P CB 1.047 32.781 31.700 0.056 0.000 0.842 414 S N -0.361 115.370 115.700 0.053 0.000 3.477 414 S HA -0.252 4.218 4.470 -0.000 0.000 0.357 414 S C 0.263 174.880 174.600 0.029 0.000 1.083 414 S CA 1.238 59.461 58.200 0.039 0.000 1.042 414 S CB -1.519 61.701 63.200 0.034 0.000 0.911 414 S HN 0.748 nan 8.310 nan 0.000 0.490 415 E N 0.135 120.356 120.200 0.035 0.000 2.199 415 E HA 0.526 4.876 4.350 -0.000 0.000 0.269 415 E C -0.761 175.861 176.600 0.036 0.000 0.899 415 E CA -0.778 55.642 56.400 0.032 0.000 0.772 415 E CB 1.456 31.178 29.700 0.037 0.000 1.155 415 E HN 0.086 nan 8.360 nan 0.000 0.408 416 V N 5.792 125.725 119.914 0.032 0.000 2.304 416 V HA 0.238 4.358 4.120 -0.000 0.000 0.269 416 V C -0.364 175.776 176.094 0.077 0.000 1.036 416 V CA -0.600 61.723 62.300 0.039 0.000 0.840 416 V CB 0.700 32.527 31.823 0.007 0.000 1.036 416 V HN 0.611 nan 8.190 nan 0.000 0.466 417 L N 7.191 128.460 121.223 0.077 0.000 2.325 417 L HA 0.835 5.175 4.340 -0.000 0.000 0.279 417 L C -0.218 176.705 176.870 0.088 0.000 1.054 417 L CA 0.077 54.969 54.840 0.086 0.000 0.804 417 L CB 1.878 43.972 42.059 0.058 0.000 1.200 417 L HN 0.542 nan 8.230 nan 0.000 0.436 418 V N 0.821 120.786 119.914 0.084 0.000 3.049 418 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 418 V C -0.313 175.806 176.094 0.041 0.000 1.148 418 V CA -0.400 61.930 62.300 0.049 0.000 0.990 418 V CB 1.605 33.419 31.823 -0.016 0.000 1.039 418 V HN 0.917 nan 8.190 nan 0.000 0.430 419 S N 1.750 117.513 115.700 0.106 0.000 2.576 419 S HA 0.216 4.686 4.470 -0.000 0.000 0.276 419 S C 1.458 176.108 174.600 0.084 0.000 1.339 419 S CA 0.159 58.483 58.200 0.206 0.000 1.039 419 S CB 1.057 64.549 63.200 0.487 0.000 0.902 419 S HN 2.061 nan 8.310 nan 0.000 0.516 420 S N 2.019 117.784 115.700 0.108 0.000 2.420 420 S HA -0.196 4.274 4.470 -0.000 0.000 0.237 420 S C 1.634 176.219 174.600 -0.025 0.000 1.023 420 S CA 1.679 59.879 58.200 -0.001 0.000 0.991 420 S CB -1.593 61.618 63.200 0.018 0.000 0.792 420 S HN 0.818 nan 8.310 nan 0.000 0.488 421 T N 2.170 116.766 114.554 0.071 0.000 2.720 421 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 421 T C 1.987 176.638 174.700 -0.081 0.000 1.037 421 T CA 1.599 63.708 62.100 0.015 0.000 1.144 421 T CB -0.660 68.254 68.868 0.076 0.000 0.864 421 T HN 0.600 nan 8.240 nan 0.000 0.444 422 V N 1.048 120.893 119.914 -0.115 0.000 2.951 422 V HA 0.146 4.266 4.120 -0.000 0.000 0.255 422 V C 2.329 178.267 176.094 -0.260 0.000 1.088 422 V CA 1.217 63.422 62.300 -0.158 0.000 1.109 422 V CB -0.622 31.125 31.823 -0.127 0.000 0.724 422 V HN 0.347 nan 8.190 nan 0.000 0.471 423 R N 0.262 120.510 120.500 -0.421 0.000 2.062 423 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 423 R C 2.023 178.195 176.300 -0.213 0.000 1.136 423 R CA 2.282 58.015 56.100 -0.612 0.000 0.948 423 R CB -0.687 29.234 30.300 -0.631 0.000 0.845 423 R HN 0.531 nan 8.270 nan 0.000 0.430 424 D N 1.423 121.740 120.400 -0.138 0.000 2.137 424 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 424 D C 1.953 178.232 176.300 -0.034 0.000 0.998 424 D CA 2.183 56.146 54.000 -0.062 0.000 0.839 424 D CB -0.478 40.291 40.800 -0.052 0.000 0.962 424 D HN 0.485 nan 8.370 nan 0.000 0.446 425 I N 0.367 120.912 120.570 -0.041 0.000 2.800 425 I HA -0.154 4.016 4.170 -0.000 0.000 0.266 425 I C 2.006 178.134 176.117 0.019 0.000 1.249 425 I CA 0.731 62.023 61.300 -0.014 0.000 1.458 425 I CB -0.574 37.412 38.000 -0.024 0.000 1.093 425 I HN -0.031 nan 8.210 nan 0.000 0.466 426 V N -1.657 118.280 119.914 0.039 0.000 3.477 426 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 426 V C 1.219 177.389 176.094 0.125 0.000 1.433 426 V CA -0.290 62.076 62.300 0.110 0.000 1.052 426 V CB -0.645 31.301 31.823 0.204 0.000 0.895 426 V HN 0.203 nan 8.190 nan 0.000 0.438 427 A N 1.064 123.935 122.820 0.085 0.000 2.587 427 A HA 0.449 4.768 4.320 -0.000 0.000 0.235 427 A C 1.649 179.271 177.584 0.064 0.000 1.044 427 A CA 1.193 53.280 52.037 0.083 0.000 0.754 427 A CB -0.795 18.234 19.000 0.048 0.000 0.968 427 A HN 2.107 nan 8.150 nan 0.000 0.509 428 G N 0.882 109.717 108.800 0.058 0.000 2.201 428 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 428 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 428 G C 0.556 175.469 174.900 0.022 0.000 0.994 428 G CA 0.794 45.914 45.100 0.034 0.000 0.644 428 G HN 2.176 nan 8.290 nan 0.000 0.508 429 S N -0.303 115.416 115.700 0.033 0.000 2.758 429 S HA 0.665 5.135 4.470 -0.000 0.000 0.292 429 S C 1.522 176.065 174.600 -0.095 0.000 1.131 429 S CA 0.316 58.500 58.200 -0.027 0.000 0.997 429 S CB 1.414 64.621 63.200 0.013 0.000 1.111 429 S HN 0.897 nan 8.310 nan 0.000 0.552 430 R N -0.240 120.113 120.500 -0.244 0.000 2.189 430 R HA 0.018 4.357 4.340 -0.000 0.000 0.218 430 R C 0.041 176.180 176.300 -0.267 0.000 1.074 430 R CA 0.558 56.507 56.100 -0.252 0.000 0.991 430 R CB -0.828 29.306 30.300 -0.276 0.000 0.883 430 R HN 0.664 nan 8.270 nan 0.000 0.457 431 H N 1.615 120.660 119.070 -0.042 0.000 2.815 431 H HA 0.264 4.819 4.556 -0.000 0.000 0.350 431 H C 0.040 175.237 175.328 -0.219 0.000 1.080 431 H CA -0.000 55.942 56.048 -0.176 0.000 1.433 431 H CB 0.599 30.257 29.762 -0.172 0.000 1.432 431 H HN 0.037 nan 8.280 nan 0.000 0.592 432 R N 2.097 122.404 120.500 -0.321 0.000 2.807 432 R HA 0.495 4.835 4.340 -0.000 0.000 0.276 432 R C -0.850 175.116 176.300 -0.557 0.000 0.979 432 R CA -0.782 55.180 56.100 -0.229 0.000 0.928 432 R CB 1.465 31.709 30.300 -0.093 0.000 1.191 432 R HN 0.390 nan 8.270 nan 0.000 0.471 433 F N -0.584 119.391 119.950 0.041 0.000 2.613 433 F HA 0.693 5.220 4.527 -0.000 0.000 0.314 433 F C -0.066 175.751 175.800 0.027 0.000 1.075 433 F CA -1.105 56.914 58.000 0.032 0.000 0.945 433 F CB 1.877 40.897 39.000 0.033 0.000 1.310 433 F HN 0.521 nan 8.300 nan 0.000 0.467 434 A N 0.718 123.666 122.820 0.213 0.000 2.330 434 A HA 0.603 4.923 4.320 -0.000 0.000 0.327 434 A C -0.871 176.791 177.584 0.129 0.000 1.155 434 A CA -0.592 51.523 52.037 0.129 0.000 0.803 434 A CB 1.001 20.050 19.000 0.082 0.000 1.208 434 A HN 0.779 nan 8.150 nan 0.000 0.477 435 E N 1.278 121.534 120.200 0.093 0.000 2.200 435 E HA 0.251 4.601 4.350 -0.000 0.000 0.283 435 E C 0.651 177.286 176.600 0.059 0.000 1.015 435 E CA -0.438 56.006 56.400 0.073 0.000 0.819 435 E CB 0.731 30.464 29.700 0.055 0.000 1.081 435 E HN 0.676 nan 8.360 nan 0.000 0.397 436 R N 2.458 122.994 120.500 0.059 0.000 2.075 436 R HA 0.128 4.468 4.340 -0.000 0.000 0.226 436 R C 0.870 177.196 176.300 0.043 0.000 1.114 436 R CA 0.809 56.939 56.100 0.050 0.000 0.972 436 R CB 0.186 30.517 30.300 0.052 0.000 0.869 436 R HN 0.753 nan 8.270 nan 0.000 0.437 437 G N 0.436 109.264 108.800 0.047 0.000 2.298 437 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.309 437 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.309 437 G C -1.508 173.423 174.900 0.051 0.000 1.279 437 G CA -0.895 44.230 45.100 0.040 0.000 1.042 437 G HN 0.141 nan 8.290 nan 0.000 0.480 438 E N 0.497 120.723 120.200 0.044 0.000 2.180 438 E HA 0.478 4.828 4.350 -0.000 0.000 0.283 438 E C -0.188 176.451 176.600 0.066 0.000 1.061 438 E CA -0.006 56.428 56.400 0.057 0.000 0.861 438 E CB 1.167 30.888 29.700 0.036 0.000 1.056 438 E HN 0.375 nan 8.360 nan 0.000 0.407 439 Q N 1.793 121.652 119.800 0.097 0.000 2.301 439 Q HA 0.207 4.547 4.340 -0.000 0.000 0.267 439 Q C -1.221 174.844 176.000 0.108 0.000 1.035 439 Q CA -0.507 55.345 55.803 0.082 0.000 0.856 439 Q CB 1.516 30.293 28.738 0.064 0.000 1.337 439 Q HN 0.315 nan 8.270 nan 0.000 0.450 440 E N 1.794 122.035 120.200 0.068 0.000 2.206 440 E HA 0.205 4.555 4.350 -0.000 0.000 0.244 440 E C -0.899 175.721 176.600 0.033 0.000 1.055 440 E CA -0.325 56.118 56.400 0.071 0.000 0.970 440 E CB 0.178 29.906 29.700 0.046 0.000 1.256 440 E HN 0.278 nan 8.360 nan 0.000 0.456 441 L N 2.839 124.073 121.223 0.019 0.000 2.584 441 L HA -0.043 4.297 4.340 -0.000 0.000 0.272 441 L C 0.539 177.371 176.870 -0.062 0.000 1.195 441 L CA 0.293 55.081 54.840 -0.087 0.000 0.920 441 L CB -0.395 41.506 42.059 -0.263 0.000 1.173 441 L HN 0.290 nan 8.230 nan 0.000 0.489 442 K N 2.876 123.237 120.400 -0.064 0.000 2.485 442 K HA 0.372 4.692 4.320 -0.000 0.000 0.277 442 K C 1.084 177.657 176.600 -0.045 0.000 0.990 442 K CA 0.642 56.903 56.287 -0.044 0.000 0.994 442 K CB 0.189 32.661 32.500 -0.047 0.000 0.906 442 K HN 0.727 nan 8.250 nan 0.000 0.488 443 G N 0.861 109.652 108.800 -0.016 0.000 2.189 443 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 443 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 443 G C -0.255 174.652 174.900 0.011 0.000 0.975 443 G CA 0.337 45.437 45.100 -0.001 0.000 0.644 443 G HN 0.614 nan 8.290 nan 0.000 0.537 444 V N 1.167 121.085 119.914 0.007 0.000 2.513 444 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 444 V C -1.668 174.506 176.094 0.133 0.000 1.035 444 V CA -1.725 60.599 62.300 0.040 0.000 0.889 444 V CB 1.818 33.599 31.823 -0.071 0.000 0.988 444 V HN 0.058 nan 8.190 nan 0.000 0.440 445 P HA 0.447 nan 4.420 nan 0.000 0.267 445 P C 0.566 178.001 177.300 0.224 0.000 1.205 445 P CA 1.428 64.627 63.100 0.165 0.000 0.765 445 P CB 0.668 32.448 31.700 0.134 0.000 0.828 446 G N 2.423 111.297 108.800 0.123 0.000 2.436 446 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.205 446 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.205 446 G C -0.838 174.104 174.900 0.071 0.000 1.188 446 G CA -0.605 44.525 45.100 0.050 0.000 1.267 446 G HN 0.681 nan 8.290 nan 0.000 0.536 447 R N -1.271 119.289 120.500 0.100 0.000 7.093 447 R HA 0.107 4.447 4.340 -0.000 0.000 0.264 447 R C -1.782 174.553 176.300 0.057 0.000 0.827 447 R CA -0.375 55.819 56.100 0.156 0.000 1.788 447 R CB -0.460 29.872 30.300 0.054 0.000 1.201 447 R HN 0.487 nan 8.270 nan 0.000 0.847 448 W N 2.726 124.022 121.300 -0.008 0.000 2.485 448 W HA 0.581 5.241 4.660 -0.000 0.000 0.364 448 W C 0.479 176.996 176.519 -0.003 0.000 1.171 448 W CA -0.619 56.723 57.345 -0.004 0.000 1.304 448 W CB 0.679 30.134 29.460 -0.008 0.000 1.335 448 W HN 0.193 nan 8.180 nan 0.000 0.643 449 R N 1.359 121.993 120.500 0.223 0.000 2.437 449 R HA 0.620 4.960 4.340 -0.000 0.000 0.310 449 R C -1.044 175.341 176.300 0.142 0.000 0.955 449 R CA -0.872 55.304 56.100 0.128 0.000 0.851 449 R CB 1.177 31.512 30.300 0.057 0.000 1.161 449 R HN 0.305 nan 8.270 nan 0.000 0.446 450 L N 2.339 123.626 121.223 0.106 0.000 2.331 450 L HA 0.592 4.932 4.340 -0.000 0.000 0.275 450 L C -0.691 176.221 176.870 0.070 0.000 1.022 450 L CA -0.830 54.064 54.840 0.090 0.000 0.812 450 L CB 1.960 44.065 42.059 0.076 0.000 1.257 450 L HN 0.649 nan 8.230 nan 0.000 0.435 451 C N 1.756 121.094 119.300 0.064 0.000 2.441 451 C HA 0.575 5.034 4.460 -0.000 0.000 0.318 451 C C 0.014 175.114 174.990 0.182 0.000 1.222 451 C CA -1.016 58.059 59.018 0.097 0.000 1.474 451 C CB 1.312 29.063 27.740 0.018 0.000 2.125 451 C HN 0.431 nan 8.230 nan 0.000 0.479 452 V N 4.029 124.066 119.914 0.204 0.000 2.432 452 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 452 V C 0.151 176.379 176.094 0.224 0.000 1.043 452 V CA -0.365 62.047 62.300 0.186 0.000 0.925 452 V CB 1.139 33.022 31.823 0.100 0.000 0.985 452 V HN 0.739 nan 8.190 nan 0.000 0.466 453 L N 6.331 127.656 121.223 0.170 0.000 2.462 453 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 453 L C 0.136 176.922 176.870 -0.140 0.000 1.166 453 L CA 0.626 55.385 54.840 -0.134 0.000 0.880 453 L CB 0.433 42.416 42.059 -0.127 0.000 1.142 453 L HN 0.636 nan 8.230 nan 0.000 0.473 454 M N 6.107 125.579 119.600 -0.213 0.000 2.105 454 M HA 0.349 4.829 4.480 -0.000 0.000 0.350 454 M C -0.007 176.227 176.300 -0.110 0.000 1.308 454 M CA 0.219 55.450 55.300 -0.114 0.000 1.108 454 M CB 0.477 33.024 32.600 -0.089 0.000 1.622 454 M HN 0.583 nan 8.290 nan 0.000 0.468 455 R N 1.318 121.777 120.500 -0.067 0.000 2.643 455 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 455 R C -0.851 175.429 176.300 -0.032 0.000 0.995 455 R CA -0.933 55.136 56.100 -0.051 0.000 1.032 455 R CB 1.135 31.412 30.300 -0.040 0.000 1.126 455 R HN 0.534 nan 8.270 nan 0.000 0.505 456 D N 0.000 120.386 120.400 -0.024 0.000 6.856 456 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 456 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 456 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683