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 1zkc_1_A DATA FIRST_RESID 271 DATA SEQUENCE SSGLVPRGSG YVRLHTNKGD LNLELHcDLT PKTcENFIRL CKKHYYDGTI DATA SEQUENCE FHRSIRNFVI QGGDPTGTGT GGESYWGKPF KDEFRPNLSH TGRGILSMAN DATA SEQUENCE SGPNSNRSQF FITFRSCAYL DKKHTIFGRV VGGFDVLTAM ENVESDPKTD DATA SEQUENCE RPKEEIRIDA TTVFVDPYEE ADAQIAQERK TQLKVAP 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 271 S HA 0.000 nan 4.470 nan 0.000 0.327 271 S C 0.000 174.583 174.600 -0.029 0.000 1.055 271 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 271 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 272 S N 0.200 115.887 115.700 -0.022 0.000 2.560 272 S HA 0.612 5.082 4.470 0.000 0.000 0.284 272 S C 0.518 175.110 174.600 -0.013 0.000 1.327 272 S CA 0.191 58.385 58.200 -0.009 0.000 1.055 272 S CB 0.023 63.224 63.200 0.002 0.000 0.868 272 S HN 1.882 nan 8.310 nan 0.000 0.506 273 G N 0.927 109.728 108.800 0.003 0.000 2.695 273 G HA2 0.590 4.550 3.960 0.000 0.000 0.290 273 G HA3 0.590 4.550 3.960 0.000 0.000 0.290 273 G C -1.670 173.258 174.900 0.047 0.000 1.410 273 G CA -1.111 43.996 45.100 0.011 0.000 0.844 273 G HN 0.745 nan 8.290 nan 0.000 0.478 274 L N 1.124 122.401 121.223 0.089 0.000 2.345 274 L HA 0.411 4.751 4.340 0.000 0.000 0.274 274 L C -0.168 176.820 176.870 0.198 0.000 0.999 274 L CA -0.814 54.115 54.840 0.149 0.000 0.849 274 L CB 1.878 44.048 42.059 0.185 0.000 1.220 274 L HN 0.224 nan 8.230 nan 0.000 0.422 275 V N 5.452 125.421 119.914 0.090 0.000 2.455 275 V HA 0.271 4.391 4.120 0.000 0.000 0.273 275 V C -1.636 174.392 176.094 -0.111 0.000 1.045 275 V CA -1.179 61.130 62.300 0.016 0.000 0.976 275 V CB 0.949 32.768 31.823 -0.008 0.000 0.993 275 V HN 0.538 nan 8.190 nan 0.000 0.475 276 P HA 0.359 nan 4.420 nan 0.000 0.276 276 P C -0.937 176.184 177.300 -0.299 0.000 1.252 276 P CA -0.709 62.017 63.100 -0.624 0.000 0.802 276 P CB 0.920 32.127 31.700 -0.821 0.000 1.035 277 R N 1.102 121.441 120.500 -0.268 0.000 2.407 277 R HA 0.581 4.921 4.340 0.000 0.000 0.298 277 R C 0.507 176.738 176.300 -0.115 0.000 1.166 277 R CA -0.204 55.812 56.100 -0.140 0.000 1.006 277 R CB 0.550 30.792 30.300 -0.096 0.000 1.145 277 R HN 0.982 nan 8.270 nan 0.000 0.538 278 G N 1.253 109.999 108.800 -0.090 0.000 2.710 278 G HA2 -0.237 3.723 3.960 0.000 0.000 0.668 278 G HA3 -0.237 3.723 3.960 0.000 0.000 0.668 278 G C -0.637 174.228 174.900 -0.059 0.000 1.320 278 G CA -0.869 44.205 45.100 -0.045 0.000 0.860 278 G HN 0.387 nan 8.290 nan 0.000 0.538 279 S N -0.279 115.411 115.700 -0.017 0.000 2.585 279 S HA 0.618 5.088 4.470 0.000 0.000 0.273 279 S C 0.995 175.523 174.600 -0.119 0.000 1.339 279 S CA 0.338 58.484 58.200 -0.091 0.000 1.028 279 S CB 1.357 64.479 63.200 -0.130 0.000 0.906 279 S HN 1.641 nan 8.310 nan 0.000 0.528 280 G N 0.194 108.852 108.800 -0.237 0.000 2.461 280 G HA2 0.635 4.595 3.960 0.000 0.000 0.329 280 G HA3 0.635 4.595 3.960 0.000 0.000 0.329 280 G C -1.726 172.865 174.900 -0.514 0.000 1.170 280 G CA -0.482 44.501 45.100 -0.194 0.000 0.935 280 G HN 0.592 nan 8.290 nan 0.000 0.492 281 Y N -0.775 119.291 120.300 -0.390 0.000 2.421 281 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 281 Y C -0.312 175.085 175.900 -0.837 0.000 0.996 281 Y CA -0.690 56.978 58.100 -0.720 0.000 1.046 281 Y CB 2.897 40.637 38.460 -1.200 0.000 1.226 281 Y HN 0.377 nan 8.280 nan 0.000 0.445 282 V N 3.738 123.443 119.914 -0.348 0.000 2.638 282 V HA 0.512 4.632 4.120 0.000 0.000 0.306 282 V C -0.732 175.449 176.094 0.146 0.000 1.052 282 V CA -1.112 61.151 62.300 -0.062 0.000 0.885 282 V CB 2.118 34.001 31.823 0.100 0.000 0.999 282 V HN 0.704 nan 8.190 nan 0.000 0.424 283 R N 4.508 125.169 120.500 0.268 0.000 2.294 283 R HA 0.651 4.991 4.340 0.000 0.000 0.319 283 R C -1.306 174.939 176.300 -0.092 0.000 0.984 283 R CA -0.565 55.590 56.100 0.091 0.000 0.861 283 R CB 0.850 31.131 30.300 -0.032 0.000 1.104 283 R HN 0.724 nan 8.270 nan 0.000 0.451 284 L N 5.477 126.664 121.223 -0.059 0.000 2.260 284 L HA 0.302 4.642 4.340 0.000 0.000 0.289 284 L C -0.461 176.368 176.870 -0.067 0.000 1.057 284 L CA -0.767 54.081 54.840 0.014 0.000 0.811 284 L CB 1.115 43.266 42.059 0.153 0.000 1.184 284 L HN 0.695 nan 8.230 nan 0.000 0.429 285 H N 1.087 120.235 119.070 0.130 0.000 2.969 285 H HA 0.226 4.782 4.556 0.000 0.000 0.269 285 H C 0.565 175.970 175.328 0.128 0.000 1.223 285 H CA -0.279 55.835 56.048 0.109 0.000 1.400 285 H CB 0.450 30.266 29.762 0.090 0.000 1.500 285 H HN 0.573 nan 8.280 nan 0.000 0.486 286 T N -0.646 114.031 114.554 0.206 0.000 2.944 286 T HA 0.045 4.395 4.350 0.000 0.000 0.284 286 T C 1.433 176.227 174.700 0.158 0.000 1.010 286 T CA -1.068 61.156 62.100 0.206 0.000 1.025 286 T CB 1.029 70.028 68.868 0.218 0.000 1.079 286 T HN 0.649 nan 8.240 nan 0.000 0.516 287 N N 0.569 119.357 118.700 0.147 0.000 2.571 287 N HA -0.057 4.683 4.740 0.000 0.000 0.189 287 N C 0.711 176.272 175.510 0.085 0.000 1.154 287 N CA 0.297 53.411 53.050 0.108 0.000 0.907 287 N CB -0.150 38.397 38.487 0.099 0.000 0.977 287 N HN 0.531 nan 8.380 nan 0.000 0.449 288 K N -0.261 120.189 120.400 0.084 0.000 2.358 288 K HA 0.298 4.618 4.320 0.000 0.000 0.200 288 K C 0.701 177.331 176.600 0.050 0.000 1.030 288 K CA 0.379 56.699 56.287 0.056 0.000 1.097 288 K CB 0.997 33.519 32.500 0.037 0.000 0.862 288 K HN 0.378 nan 8.250 nan 0.000 0.534 289 G N 1.262 110.101 108.800 0.066 0.000 2.343 289 G HA2 -0.127 3.833 3.960 0.000 0.000 0.562 289 G HA3 -0.127 3.833 3.960 0.000 0.000 0.562 289 G C -1.948 172.986 174.900 0.057 0.000 1.269 289 G CA -0.976 44.159 45.100 0.058 0.000 1.011 289 G HN 0.008 nan 8.290 nan 0.000 0.498 290 D N 0.501 120.920 120.400 0.031 0.000 2.232 290 D HA 0.565 5.205 4.640 0.000 0.000 0.242 290 D C 0.180 176.457 176.300 -0.037 0.000 1.093 290 D CA 0.029 54.021 54.000 -0.014 0.000 0.845 290 D CB 1.678 42.454 40.800 -0.040 0.000 1.124 290 D HN 0.417 nan 8.370 nan 0.000 0.467 291 L N 2.837 124.034 121.223 -0.043 0.000 2.296 291 L HA 0.303 4.643 4.340 0.000 0.000 0.286 291 L C -0.024 176.818 176.870 -0.046 0.000 1.023 291 L CA -0.801 53.999 54.840 -0.067 0.000 0.812 291 L CB 1.057 43.087 42.059 -0.048 0.000 1.223 291 L HN 0.087 nan 8.230 nan 0.000 0.421 292 N N 4.363 123.035 118.700 -0.047 0.000 2.438 292 N HA 0.579 5.319 4.740 0.000 0.000 0.282 292 N C -0.956 174.544 175.510 -0.016 0.000 1.037 292 N CA -0.282 52.810 53.050 0.070 0.000 0.942 292 N CB 1.819 40.413 38.487 0.178 0.000 1.136 292 N HN 0.385 nan 8.380 nan 0.000 0.481 293 L N 0.694 121.906 121.223 -0.018 0.000 2.341 293 L HA 0.464 4.804 4.340 0.000 0.000 0.278 293 L C 0.475 177.191 176.870 -0.257 0.000 1.005 293 L CA -0.753 53.979 54.840 -0.180 0.000 0.818 293 L CB 1.944 43.847 42.059 -0.259 0.000 1.259 293 L HN 0.401 nan 8.230 nan 0.000 0.418 294 E N 3.883 123.856 120.200 -0.378 0.000 2.174 294 E HA 0.530 4.880 4.350 0.000 0.000 0.282 294 E C -1.452 174.717 176.600 -0.718 0.000 0.992 294 E CA -0.600 55.382 56.400 -0.698 0.000 0.803 294 E CB 1.193 30.626 29.700 -0.445 0.000 1.090 294 E HN 0.485 nan 8.360 nan 0.000 0.396 295 L N 4.322 125.126 121.223 -0.698 0.000 2.329 295 L HA 0.330 4.670 4.340 0.000 0.000 0.279 295 L C -0.067 176.569 176.870 -0.389 0.000 1.014 295 L CA -1.089 53.430 54.840 -0.536 0.000 0.814 295 L CB 1.435 43.349 42.059 -0.242 0.000 1.257 295 L HN 0.583 nan 8.230 nan 0.000 0.424 296 H N 1.921 120.919 119.070 -0.120 0.000 2.768 296 H HA 0.088 4.645 4.556 0.001 0.000 0.219 296 H C 0.895 176.208 175.328 -0.025 0.000 1.898 296 H CA -0.557 55.444 56.048 -0.078 0.000 1.313 296 H CB -0.014 29.713 29.762 -0.059 0.000 1.701 296 H HN 0.726 nan 8.280 nan 0.000 0.534 297 c N -0.055 118.569 118.600 0.040 0.000 2.425 297 c HA -0.118 4.452 4.570 0.000 0.000 0.277 297 c C 2.246 176.348 174.090 0.019 0.000 1.280 297 c CA 0.415 56.768 56.329 0.040 0.000 1.744 297 c CB -0.063 42.427 42.510 -0.033 0.000 1.989 297 c HN 0.640 nan 8.230 nan 0.000 0.491 298 D N 0.921 121.317 120.400 -0.006 0.000 2.149 298 D HA -0.100 4.540 4.640 0.000 0.000 0.198 298 D C 2.017 178.327 176.300 0.017 0.000 0.990 298 D CA 1.201 55.194 54.000 -0.012 0.000 0.839 298 D CB -0.314 40.475 40.800 -0.018 0.000 0.948 298 D HN 0.485 nan 8.370 nan 0.000 0.460 299 L N 0.056 121.304 121.223 0.042 0.000 2.162 299 L HA -0.012 4.328 4.340 0.000 0.000 0.205 299 L C 1.090 178.001 176.870 0.069 0.000 1.086 299 L CA 1.005 55.871 54.840 0.045 0.000 0.778 299 L CB 0.080 42.158 42.059 0.032 0.000 0.928 299 L HN 0.036 nan 8.230 nan 0.000 0.446 300 T N -4.100 110.515 114.554 0.102 0.000 3.466 300 T HA 0.276 4.626 4.350 0.000 0.000 0.297 300 T C -1.955 172.815 174.700 0.118 0.000 1.640 300 T CA -1.519 60.649 62.100 0.114 0.000 1.631 300 T CB 0.673 69.641 68.868 0.167 0.000 0.928 300 T HN -0.090 nan 8.240 nan 0.000 0.688 301 P HA -0.062 nan 4.420 nan 0.000 0.217 301 P C 1.381 178.774 177.300 0.154 0.000 1.151 301 P CA 0.922 64.116 63.100 0.156 0.000 0.828 301 P CB 0.419 32.187 31.700 0.113 0.000 0.788 302 K N -0.032 120.406 120.400 0.064 0.000 2.062 302 K HA -0.041 4.279 4.320 0.000 0.000 0.205 302 K C 2.063 178.639 176.600 -0.040 0.000 1.051 302 K CA 1.820 58.095 56.287 -0.021 0.000 0.941 302 K CB -1.118 31.322 32.500 -0.099 0.000 0.719 302 K HN -0.008 nan 8.250 nan 0.000 0.440 303 T N -0.268 114.316 114.554 0.050 0.000 2.777 303 T HA -0.158 4.192 4.350 0.000 0.000 0.266 303 T C 2.025 176.621 174.700 -0.174 0.000 1.040 303 T CA 1.298 63.396 62.100 -0.003 0.000 1.141 303 T CB -0.700 68.158 68.868 -0.017 0.000 0.868 303 T HN 0.472 nan 8.240 nan 0.000 0.444 304 c N 1.785 120.388 118.600 0.005 0.000 2.429 304 c HA -0.041 4.529 4.570 0.000 0.000 0.277 304 c C 2.678 176.775 174.090 0.010 0.000 1.262 304 c CA 1.158 57.556 56.329 0.115 0.000 1.733 304 c CB -1.082 41.572 42.510 0.240 0.000 2.010 304 c HN 0.668 nan 8.230 nan 0.000 0.483 305 E N 0.520 120.648 120.200 -0.120 0.000 2.051 305 E HA -0.274 4.076 4.350 0.000 0.000 0.192 305 E C 1.933 178.198 176.600 -0.558 0.000 0.991 305 E CA 1.812 57.852 56.400 -0.600 0.000 0.799 305 E CB -0.407 28.967 29.700 -0.543 0.000 0.748 305 E HN 0.762 nan 8.360 nan 0.000 0.449 306 N N -0.271 118.166 118.700 -0.438 0.000 2.036 306 N HA -0.228 4.512 4.740 0.000 0.000 0.195 306 N C 1.670 176.978 175.510 -0.336 0.000 1.037 306 N CA 1.741 54.436 53.050 -0.592 0.000 0.855 306 N CB -0.450 37.750 38.487 -0.479 0.000 1.033 306 N HN 0.210 nan 8.380 nan 0.000 0.423 307 F N 0.838 120.609 119.950 -0.298 0.000 2.146 307 F HA 0.018 4.545 4.527 0.000 0.000 0.298 307 F C 2.048 177.777 175.800 -0.118 0.000 1.096 307 F CA 1.099 59.025 58.000 -0.123 0.000 1.275 307 F CB -0.188 38.764 39.000 -0.080 0.000 1.008 307 F HN 0.089 nan 8.300 nan 0.000 0.480 308 I N 0.300 120.812 120.570 -0.097 0.000 2.179 308 I HA -0.294 3.876 4.170 0.000 0.000 0.242 308 I C 2.437 178.342 176.117 -0.353 0.000 1.088 308 I CA 1.548 62.734 61.300 -0.189 0.000 1.357 308 I CB -0.895 37.041 38.000 -0.105 0.000 1.051 308 I HN 0.190 nan 8.210 nan 0.000 0.409 309 R N 0.470 120.647 120.500 -0.538 0.000 2.092 309 R HA -0.084 4.256 4.340 0.000 0.000 0.231 309 R C 2.353 178.363 176.300 -0.484 0.000 1.119 309 R CA 0.971 56.665 56.100 -0.677 0.000 0.970 309 R CB -0.270 29.191 30.300 -1.398 0.000 0.864 309 R HN 0.356 nan 8.270 nan 0.000 0.440 310 L N -0.062 120.876 121.223 -0.475 0.000 2.046 310 L HA -0.239 4.101 4.340 0.000 0.000 0.208 310 L C 2.660 179.315 176.870 -0.358 0.000 1.077 310 L CA 1.103 55.671 54.840 -0.453 0.000 0.747 310 L CB -0.541 41.125 42.059 -0.654 0.000 0.896 310 L HN 0.297 nan 8.230 nan 0.000 0.432 311 C N 0.096 119.182 119.300 -0.357 0.000 2.413 311 C HA -0.181 4.279 4.460 0.000 0.000 0.276 311 C C 2.773 177.611 174.990 -0.254 0.000 1.236 311 C CA 0.834 59.701 59.018 -0.252 0.000 1.735 311 C CB -0.732 26.827 27.740 -0.302 0.000 2.031 311 C HN 0.426 nan 8.230 nan 0.000 0.474 312 K N 0.905 121.155 120.400 -0.250 0.000 2.211 312 K HA -0.161 4.159 4.320 0.000 0.000 0.204 312 K C 1.667 178.148 176.600 -0.199 0.000 1.047 312 K CA 1.303 57.458 56.287 -0.220 0.000 0.935 312 K CB -0.130 32.262 32.500 -0.180 0.000 0.728 312 K HN 0.680 nan 8.250 nan 0.000 0.452 313 K N -0.736 119.582 120.400 -0.138 0.000 2.437 313 K HA 0.067 4.387 4.320 0.000 0.000 0.205 313 K C -0.728 175.945 176.600 0.122 0.000 1.026 313 K CA 0.017 56.315 56.287 0.019 0.000 1.153 313 K CB -0.027 32.488 32.500 0.026 0.000 0.863 313 K HN 0.091 nan 8.250 nan 0.000 0.502 314 H N -2.039 117.021 119.070 -0.016 0.000 2.992 314 H HA -0.225 4.332 4.556 0.000 0.000 0.266 314 H C 0.344 175.664 175.328 -0.012 0.000 1.200 314 H CA 0.938 56.986 56.048 0.001 0.000 1.135 314 H CB -2.412 27.349 29.762 -0.003 0.000 1.282 314 H HN 0.506 nan 8.280 nan 0.000 0.351 315 Y N -0.254 119.953 120.300 -0.155 0.000 2.274 315 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 315 Y C 1.482 177.231 175.900 -0.252 0.000 1.145 315 Y CA 1.749 59.681 58.100 -0.281 0.000 1.203 315 Y CB -0.059 38.081 38.460 -0.534 0.000 0.984 315 Y HN 0.366 nan 8.280 nan 0.000 0.533 316 Y N -0.159 120.181 120.300 0.067 0.000 2.466 316 Y HA 0.134 4.684 4.550 -0.000 0.000 0.272 316 Y C 0.233 176.139 175.900 0.011 0.000 1.169 316 Y CA -0.633 57.483 58.100 0.028 0.000 1.285 316 Y CB -0.493 38.018 38.460 0.085 0.000 1.078 316 Y HN -0.080 nan 8.280 nan 0.000 0.523 317 D N 0.224 120.710 120.400 0.144 0.000 2.450 317 D HA 0.296 4.936 4.640 0.000 0.000 0.247 317 D C 1.418 177.758 176.300 0.068 0.000 1.162 317 D CA 1.510 55.586 54.000 0.126 0.000 0.879 317 D CB 0.653 41.537 40.800 0.140 0.000 1.163 317 D HN 0.445 nan 8.370 nan 0.000 0.472 318 G N 1.923 110.767 108.800 0.074 0.000 2.179 318 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 318 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 318 G C 0.618 175.537 174.900 0.031 0.000 0.977 318 G CA 0.611 45.738 45.100 0.045 0.000 0.641 318 G HN 0.767 nan 8.290 nan 0.000 0.533 319 T N -0.425 114.150 114.554 0.035 0.000 2.882 319 T HA 0.671 5.021 4.350 0.000 0.000 0.287 319 T C 0.816 175.496 174.700 -0.034 0.000 1.014 319 T CA -0.110 61.992 62.100 0.003 0.000 1.049 319 T CB 1.990 70.882 68.868 0.041 0.000 1.001 319 T HN 1.317 nan 8.240 nan 0.000 0.525 320 I N -2.073 118.472 120.570 -0.042 0.000 2.947 320 I HA 0.708 4.878 4.170 0.000 0.000 0.314 320 I C -1.020 175.016 176.117 -0.136 0.000 1.028 320 I CA -1.734 59.559 61.300 -0.011 0.000 1.077 320 I CB 1.257 39.304 38.000 0.080 0.000 1.274 320 I HN 0.470 nan 8.210 nan 0.000 0.485 321 F N 2.950 122.923 119.950 0.039 0.000 2.375 321 F HA 0.288 4.815 4.527 -0.000 0.000 0.362 321 F C 1.521 177.299 175.800 -0.036 0.000 1.129 321 F CA -0.307 57.666 58.000 -0.045 0.000 1.154 321 F CB 0.333 39.299 39.000 -0.057 0.000 1.205 321 F HN 0.521 nan 8.300 nan 0.000 0.513 322 H N 2.100 121.220 119.070 0.084 0.000 2.548 322 H HA 0.209 4.765 4.556 0.000 0.000 0.265 322 H C 0.291 175.663 175.328 0.073 0.000 0.969 322 H CA -0.022 56.064 56.048 0.062 0.000 1.155 322 H CB 0.412 30.187 29.762 0.022 0.000 1.394 322 H HN 0.502 nan 8.280 nan 0.000 0.570 323 R N 0.860 121.156 120.500 -0.339 0.000 2.514 323 R HA 0.355 4.695 4.340 0.000 0.000 0.296 323 R C -1.687 174.565 176.300 -0.080 0.000 1.012 323 R CA -0.426 55.564 56.100 -0.183 0.000 0.897 323 R CB 1.849 31.977 30.300 -0.286 0.000 1.184 323 R HN 0.104 nan 8.270 nan 0.000 0.440 324 S N 5.613 121.327 115.700 0.022 0.000 2.672 324 S HA 0.556 5.026 4.470 0.000 0.000 0.291 324 S C -1.095 173.587 174.600 0.137 0.000 1.145 324 S CA -0.604 57.654 58.200 0.097 0.000 1.013 324 S CB 0.796 64.064 63.200 0.112 0.000 1.017 324 S HN 0.580 nan 8.310 nan 0.000 0.487 325 I N 4.426 125.128 120.570 0.220 0.000 2.439 325 I HA 0.435 4.605 4.170 0.000 0.000 0.283 325 I C 0.288 176.582 176.117 0.296 0.000 1.023 325 I CA -0.666 60.776 61.300 0.235 0.000 1.100 325 I CB 1.608 39.806 38.000 0.330 0.000 1.238 325 I HN 0.563 nan 8.210 nan 0.000 0.445 326 R N 4.780 125.359 120.500 0.132 0.000 2.583 326 R HA -0.024 4.316 4.340 0.000 0.000 0.274 326 R C 0.536 176.902 176.300 0.109 0.000 0.998 326 R CA 0.911 57.016 56.100 0.007 0.000 1.081 326 R CB 0.009 30.274 30.300 -0.058 0.000 0.940 326 R HN 0.745 nan 8.270 nan 0.000 0.413 327 N N 1.083 119.829 118.700 0.077 0.000 2.753 327 N HA -0.273 4.467 4.740 0.000 0.000 0.251 327 N C -0.796 174.943 175.510 0.382 0.000 1.097 327 N CA 1.187 54.351 53.050 0.190 0.000 0.786 327 N CB -0.541 38.000 38.487 0.090 0.000 1.137 327 N HN 0.546 nan 8.380 nan 0.000 0.566 328 F N -0.274 119.863 119.950 0.311 0.000 1.948 328 F HA 0.577 5.104 4.527 -0.000 0.000 0.221 328 F C -0.012 175.833 175.800 0.076 0.000 1.234 328 F CA 0.913 59.002 58.000 0.148 0.000 1.301 328 F CB 0.121 39.145 39.000 0.040 0.000 1.848 328 F HN -0.125 nan 8.300 nan 0.000 0.260 329 V N 0.447 120.124 119.914 -0.395 0.000 3.188 329 V HA 0.620 4.740 4.120 0.000 0.000 0.305 329 V C -1.536 174.264 176.094 -0.489 0.000 1.232 329 V CA -0.966 60.888 62.300 -0.742 0.000 1.043 329 V CB 1.991 33.160 31.823 -1.090 0.000 1.068 329 V HN 0.503 nan 8.190 nan 0.000 0.439 330 I N 1.586 121.806 120.570 -0.582 0.000 2.498 330 I HA 0.678 4.848 4.170 0.000 0.000 0.290 330 I C -0.744 175.311 176.117 -0.103 0.000 1.032 330 I CA -0.306 60.837 61.300 -0.262 0.000 1.073 330 I CB 1.754 39.607 38.000 -0.246 0.000 1.251 330 I HN 1.048 nan 8.210 nan 0.000 0.426 331 Q N 5.291 125.056 119.800 -0.058 0.000 2.375 331 Q HA 0.761 5.101 4.340 0.000 0.000 0.271 331 Q C -1.088 174.769 176.000 -0.239 0.000 1.074 331 Q CA -0.652 55.081 55.803 -0.117 0.000 0.808 331 Q CB 2.329 30.929 28.738 -0.230 0.000 1.327 331 Q HN 0.894 nan 8.270 nan 0.000 0.441 332 G N -0.107 108.398 108.800 -0.491 0.000 2.976 332 G HA2 0.577 4.537 3.960 0.000 0.000 0.276 332 G HA3 0.577 4.537 3.960 0.000 0.000 0.276 332 G C 0.128 174.686 174.900 -0.570 0.000 1.207 332 G CA -0.228 44.498 45.100 -0.625 0.000 0.803 332 G HN 1.235 nan 8.290 nan 0.000 0.572 333 G N -0.662 107.893 108.800 -0.408 0.000 2.141 333 G HA2 -0.154 3.806 3.960 0.000 0.000 0.242 333 G HA3 -0.154 3.806 3.960 0.000 0.000 0.242 333 G C -0.123 174.984 174.900 0.346 0.000 0.982 333 G CA 0.707 45.904 45.100 0.163 0.000 0.662 333 G HN 0.896 nan 8.290 nan 0.000 0.527 334 D N 0.449 120.928 120.400 0.132 0.000 2.454 334 D HA 0.502 5.142 4.640 0.000 0.000 0.225 334 D C -0.520 175.773 176.300 -0.011 0.000 1.081 334 D CA -2.187 51.846 54.000 0.054 0.000 0.864 334 D CB 1.539 42.262 40.800 -0.128 0.000 1.040 334 D HN 0.102 nan 8.370 nan 0.000 0.517 335 P HA -0.093 nan 4.420 nan 0.000 0.226 335 P C 1.159 178.396 177.300 -0.105 0.000 1.153 335 P CA 0.899 63.902 63.100 -0.162 0.000 0.777 335 P CB -0.033 31.422 31.700 -0.408 0.000 0.794 336 T N -4.836 109.673 114.554 -0.075 0.000 3.067 336 T HA 0.190 4.540 4.350 0.000 0.000 0.261 336 T C 1.741 176.404 174.700 -0.062 0.000 1.110 336 T CA 0.904 62.968 62.100 -0.060 0.000 1.113 336 T CB -1.209 67.630 68.868 -0.047 0.000 0.917 336 T HN 0.217 nan 8.240 nan 0.000 0.499 337 G N 1.159 109.911 108.800 -0.080 0.000 2.196 337 G HA2 -0.366 3.594 3.960 0.000 0.000 0.268 337 G HA3 -0.366 3.594 3.960 0.000 0.000 0.268 337 G C 1.095 175.930 174.900 -0.107 0.000 0.975 337 G CA 1.352 46.408 45.100 -0.073 0.000 0.648 337 G HN 1.015 nan 8.290 nan 0.000 0.538 338 T N -3.135 111.339 114.554 -0.134 0.000 3.043 338 T HA 0.406 4.756 4.350 0.000 0.000 0.263 338 T C 2.495 177.094 174.700 -0.168 0.000 1.094 338 T CA 1.894 63.930 62.100 -0.106 0.000 1.127 338 T CB 0.194 69.023 68.868 -0.065 0.000 0.905 338 T HN 2.181 nan 8.240 nan 0.000 0.490 339 G N 0.857 109.421 108.800 -0.393 0.000 2.213 339 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 339 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 339 G C 0.925 175.719 174.900 -0.178 0.000 0.992 339 G CA 0.723 45.542 45.100 -0.470 0.000 0.632 339 G HN 1.196 nan 8.290 nan 0.000 0.511 340 T N -1.638 112.851 114.554 -0.108 0.000 3.111 340 T HA 0.610 4.960 4.350 0.000 0.000 0.284 340 T C 1.082 175.781 174.700 -0.002 0.000 0.983 340 T CA 1.095 63.182 62.100 -0.021 0.000 0.900 340 T CB 1.139 70.009 68.868 0.004 0.000 1.132 340 T HN 1.368 nan 8.240 nan 0.000 0.531 341 G N -0.281 108.505 108.800 -0.024 0.000 2.613 341 G HA2 0.718 4.678 3.960 0.000 0.000 0.303 341 G HA3 0.718 4.678 3.960 0.000 0.000 0.303 341 G C 0.174 175.119 174.900 0.074 0.000 1.312 341 G CA -0.429 44.682 45.100 0.017 0.000 1.036 341 G HN 1.144 nan 8.290 nan 0.000 0.513 342 G N -1.495 107.375 108.800 0.117 0.000 2.515 342 G HA2 0.324 4.284 3.960 0.000 0.000 0.686 342 G HA3 0.324 4.284 3.960 0.000 0.000 0.686 342 G C -1.198 173.823 174.900 0.201 0.000 1.274 342 G CA -0.563 44.677 45.100 0.232 0.000 0.874 342 G HN 0.705 nan 8.290 nan 0.000 0.631 343 E N -0.554 119.775 120.200 0.216 0.000 2.356 343 E HA 0.644 4.994 4.350 0.000 0.000 0.275 343 E C 0.565 177.153 176.600 -0.020 0.000 0.904 343 E CA -0.070 56.382 56.400 0.088 0.000 0.757 343 E CB 1.914 31.646 29.700 0.054 0.000 1.232 343 E HN 1.146 nan 8.360 nan 0.000 0.442 344 S N 1.003 116.752 115.700 0.082 0.000 2.596 344 S HA 0.016 4.486 4.470 0.000 0.000 0.260 344 S C 1.238 175.712 174.600 -0.210 0.000 1.336 344 S CA -0.230 58.028 58.200 0.096 0.000 0.993 344 S CB 0.328 63.827 63.200 0.498 0.000 0.923 344 S HN 0.652 nan 8.310 nan 0.000 0.567 345 Y N 0.713 120.648 120.300 -0.608 0.000 2.193 345 Y HA -0.106 4.444 4.550 0.000 0.000 0.285 345 Y C 1.662 177.161 175.900 -0.667 0.000 1.166 345 Y CA 1.743 59.324 58.100 -0.865 0.000 1.181 345 Y CB -0.218 37.430 38.460 -1.354 0.000 0.976 345 Y HN 0.719 nan 8.280 nan 0.000 0.520 346 W N -0.408 120.742 121.300 -0.250 0.000 3.139 346 W HA 0.307 4.967 4.660 0.000 0.000 0.260 346 W C 1.707 178.114 176.519 -0.186 0.000 1.312 346 W CA 1.060 58.249 57.345 -0.261 0.000 1.606 346 W CB -0.349 29.041 29.460 -0.115 0.000 1.118 346 W HN 0.431 nan 8.180 nan 0.000 0.675 347 G N 0.891 109.704 108.800 0.022 0.000 4.391 347 G HA2 -0.258 3.702 3.960 0.000 0.000 0.210 347 G HA3 -0.258 3.702 3.960 0.000 0.000 0.210 347 G C 0.443 175.408 174.900 0.108 0.000 1.547 347 G CA -0.237 44.880 45.100 0.029 0.000 1.103 347 G HN 0.095 nan 8.290 nan 0.000 0.637 348 K N 2.434 122.924 120.400 0.150 0.000 2.258 348 K HA 0.441 4.761 4.320 0.000 0.000 0.264 348 K C -2.355 174.378 176.600 0.221 0.000 1.007 348 K CA -1.190 55.182 56.287 0.141 0.000 0.941 348 K CB 0.820 33.382 32.500 0.103 0.000 0.966 348 K HN 0.181 nan 8.250 nan 0.000 0.480 349 P HA 0.029 nan 4.420 nan 0.000 0.271 349 P C -0.943 176.449 177.300 0.154 0.000 1.216 349 P CA 0.018 63.193 63.100 0.124 0.000 0.776 349 P CB 0.273 31.988 31.700 0.025 0.000 0.881 350 F N -0.153 119.822 119.950 0.041 0.000 2.639 350 F HA 0.680 5.207 4.527 -0.000 0.000 0.339 350 F C 0.250 176.018 175.800 -0.053 0.000 1.071 350 F CA -1.763 56.223 58.000 -0.025 0.000 0.994 350 F CB 0.901 39.886 39.000 -0.026 0.000 1.341 350 F HN 0.162 nan 8.300 nan 0.000 0.498 351 K N 0.462 120.927 120.400 0.109 0.000 2.319 351 K HA 0.160 4.480 4.320 0.000 0.000 0.265 351 K C -0.878 175.633 176.600 -0.149 0.000 1.000 351 K CA -0.477 55.778 56.287 -0.053 0.000 0.943 351 K CB 0.316 32.798 32.500 -0.031 0.000 0.950 351 K HN 0.518 nan 8.250 nan 0.000 0.485 352 D N 2.036 122.257 120.400 -0.298 0.000 2.382 352 D HA 0.013 4.653 4.640 0.000 0.000 0.240 352 D C -0.389 175.636 176.300 -0.459 0.000 1.146 352 D CA 0.390 54.074 54.000 -0.527 0.000 0.897 352 D CB 0.771 40.936 40.800 -1.058 0.000 1.197 352 D HN 0.528 nan 8.370 nan 0.000 0.432 353 E N 1.106 121.057 120.200 -0.415 0.000 3.651 353 E HA 0.159 4.509 4.350 0.000 0.000 0.220 353 E C -0.530 176.022 176.600 -0.080 0.000 1.222 353 E CA -0.340 55.944 56.400 -0.194 0.000 1.114 353 E CB 0.332 30.020 29.700 -0.020 0.000 1.278 353 E HN 0.310 nan 8.360 nan 0.000 0.412 354 F N 1.406 121.384 119.950 0.048 0.000 2.471 354 F HA 0.324 4.851 4.527 -0.001 0.000 0.353 354 F C 1.067 176.884 175.800 0.029 0.000 1.113 354 F CA -0.423 57.602 58.000 0.042 0.000 1.262 354 F CB 0.605 39.625 39.000 0.033 0.000 1.146 354 F HN -0.015 nan 8.300 nan 0.000 0.578 355 R N 2.626 123.259 120.500 0.223 0.000 2.604 355 R HA 0.238 4.578 4.340 0.000 0.000 0.281 355 R C -2.055 174.288 176.300 0.071 0.000 1.020 355 R CA -1.976 54.190 56.100 0.110 0.000 0.899 355 R CB 1.481 31.821 30.300 0.066 0.000 1.205 355 R HN 0.240 nan 8.270 nan 0.000 0.450 356 P HA -0.122 nan 4.420 nan 0.000 0.220 356 P C 0.431 177.734 177.300 0.005 0.000 1.148 356 P CA 1.195 64.309 63.100 0.024 0.000 0.803 356 P CB 0.322 32.033 31.700 0.019 0.000 0.782 357 N N -0.288 118.406 118.700 -0.009 0.000 2.322 357 N HA 0.022 4.762 4.740 0.000 0.000 0.194 357 N C 0.081 175.555 175.510 -0.060 0.000 1.126 357 N CA 0.089 53.118 53.050 -0.034 0.000 0.845 357 N CB -0.496 37.964 38.487 -0.047 0.000 0.976 357 N HN 0.214 nan 8.380 nan 0.000 0.475 358 L N 1.178 122.376 121.223 -0.043 0.000 2.319 358 L HA 0.450 4.790 4.340 0.000 0.000 0.281 358 L C -0.169 176.668 176.870 -0.054 0.000 1.005 358 L CA -0.618 54.183 54.840 -0.064 0.000 0.828 358 L CB 1.556 43.590 42.059 -0.042 0.000 1.227 358 L HN 0.117 nan 8.230 nan 0.000 0.415 359 S N 0.190 115.846 115.700 -0.072 0.000 2.661 359 S HA 0.487 4.957 4.470 0.000 0.000 0.285 359 S C -0.626 173.920 174.600 -0.090 0.000 1.138 359 S CA -0.950 57.223 58.200 -0.046 0.000 0.855 359 S CB 1.396 64.611 63.200 0.024 0.000 1.136 359 S HN 0.587 nan 8.310 nan 0.000 0.484 360 H N 0.833 119.943 119.070 0.066 0.000 2.923 360 H HA 0.459 5.015 4.556 0.000 0.000 0.251 360 H C -0.554 174.820 175.328 0.077 0.000 1.741 360 H CA 0.195 56.293 56.048 0.083 0.000 1.387 360 H CB -0.150 29.689 29.762 0.128 0.000 1.740 360 H HN 0.517 nan 8.280 nan 0.000 0.544 361 T N 1.712 116.334 114.554 0.113 0.000 2.840 361 T HA 0.560 4.910 4.350 0.000 0.000 0.287 361 T C 0.417 175.163 174.700 0.076 0.000 0.991 361 T CA -0.207 61.947 62.100 0.091 0.000 0.964 361 T CB 1.520 70.422 68.868 0.057 0.000 0.954 361 T HN 0.891 nan 8.240 nan 0.000 0.438 362 G N 2.511 111.362 108.800 0.085 0.000 2.756 362 G HA2 -0.118 3.842 3.960 0.000 0.000 0.678 362 G HA3 -0.118 3.842 3.960 0.000 0.000 0.678 362 G C -0.640 174.323 174.900 0.105 0.000 1.349 362 G CA -0.967 44.180 45.100 0.078 0.000 0.847 362 G HN 0.862 nan 8.290 nan 0.000 0.548 363 R N 0.249 120.818 120.500 0.115 0.000 2.410 363 R HA 0.540 4.880 4.340 0.000 0.000 0.288 363 R C 1.329 177.741 176.300 0.187 0.000 1.051 363 R CA 0.942 57.140 56.100 0.162 0.000 1.021 363 R CB 0.498 30.908 30.300 0.183 0.000 1.032 363 R HN 2.564 nan 8.270 nan 0.000 0.481 364 G N 4.086 112.965 108.800 0.132 0.000 2.130 364 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 364 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 364 G C -0.084 174.794 174.900 -0.036 0.000 0.999 364 G CA -0.246 44.892 45.100 0.063 0.000 0.686 364 G HN 0.428 nan 8.290 nan 0.000 0.515 365 I N 0.535 121.086 120.570 -0.031 0.000 2.529 365 I HA 0.404 4.574 4.170 0.000 0.000 0.284 365 I C 0.565 176.542 176.117 -0.233 0.000 1.082 365 I CA -0.975 60.261 61.300 -0.107 0.000 1.406 365 I CB 1.153 39.124 38.000 -0.048 0.000 1.405 365 I HN 0.153 nan 8.210 nan 0.000 0.548 366 L N 6.833 127.807 121.223 -0.415 0.000 2.280 366 L HA 0.500 4.840 4.340 0.000 0.000 0.287 366 L C -0.180 176.227 176.870 -0.773 0.000 1.023 366 L CA 0.610 55.051 54.840 -0.665 0.000 0.819 366 L CB 0.981 42.468 42.059 -0.954 0.000 1.212 366 L HN 0.637 nan 8.230 nan 0.000 0.420 367 S N 4.680 119.955 115.700 -0.708 0.000 2.651 367 S HA 0.679 5.149 4.470 0.000 0.000 0.279 367 S C -0.939 173.540 174.600 -0.202 0.000 1.148 367 S CA -0.866 57.077 58.200 -0.429 0.000 0.837 367 S CB 1.810 64.667 63.200 -0.572 0.000 1.138 367 S HN 0.503 nan 8.310 nan 0.000 0.478 368 M N 2.043 121.751 119.600 0.179 0.000 2.233 368 M HA 0.514 4.994 4.480 0.000 0.000 0.355 368 M C 0.316 176.887 176.300 0.452 0.000 1.191 368 M CA -0.596 54.881 55.300 0.295 0.000 1.101 368 M CB 0.788 33.505 32.600 0.195 0.000 1.592 368 M HN 0.847 nan 8.290 nan 0.000 0.461 369 A N 4.134 127.242 122.820 0.480 0.000 2.313 369 A HA 0.618 4.938 4.320 0.000 0.000 0.261 369 A C 0.119 177.918 177.584 0.359 0.000 1.090 369 A CA -0.214 52.132 52.037 0.515 0.000 0.807 369 A CB 0.175 19.403 19.000 0.380 0.000 1.055 369 A HN 0.999 nan 8.150 nan 0.000 0.492 370 N N -2.499 116.392 118.700 0.318 0.000 3.179 370 N HA 0.366 5.106 4.740 0.000 0.000 0.250 370 N C -0.578 175.010 175.510 0.131 0.000 1.507 370 N CA -0.011 53.133 53.050 0.158 0.000 0.883 370 N CB 0.690 39.223 38.487 0.077 0.000 1.435 370 N HN 0.514 nan 8.380 nan 0.000 0.532 371 S N -2.208 113.534 115.700 0.070 0.000 2.754 371 S HA 0.689 5.159 4.470 0.000 0.000 0.247 371 S C 0.584 175.207 174.600 0.039 0.000 1.031 371 S CA 0.066 58.303 58.200 0.063 0.000 1.014 371 S CB -0.820 62.412 63.200 0.053 0.000 0.918 371 S HN 1.461 nan 8.310 nan 0.000 0.519 372 G N 1.247 110.061 108.800 0.023 0.000 2.347 372 G HA2 0.240 4.201 3.960 0.000 0.000 0.341 372 G HA3 0.240 4.201 3.960 0.000 0.000 0.341 372 G C -3.504 171.394 174.900 -0.004 0.000 1.287 372 G CA -1.022 44.084 45.100 0.010 0.000 0.984 372 G HN 0.122 nan 8.290 nan 0.000 0.526 373 P HA 0.197 nan 4.420 nan 0.000 0.264 373 P C 0.021 177.297 177.300 -0.040 0.000 1.183 373 P CA 0.390 63.491 63.100 0.002 0.000 0.763 373 P CB 0.173 31.883 31.700 0.017 0.000 0.807 374 N N 0.702 119.349 118.700 -0.088 0.000 2.714 374 N HA -0.158 4.582 4.740 0.000 0.000 0.253 374 N C -0.287 175.151 175.510 -0.120 0.000 1.024 374 N CA 1.452 54.427 53.050 -0.125 0.000 0.726 374 N CB -1.686 36.751 38.487 -0.084 0.000 0.908 374 N HN 0.536 nan 8.380 nan 0.000 0.542 375 S N -2.218 113.393 115.700 -0.149 0.000 2.977 375 S HA 0.168 4.638 4.470 0.000 0.000 0.250 375 S C -0.008 174.485 174.600 -0.177 0.000 1.005 375 S CA -0.835 57.298 58.200 -0.113 0.000 1.081 375 S CB 0.516 63.692 63.200 -0.040 0.000 1.018 375 S HN 0.187 nan 8.310 nan 0.000 0.539 376 N N 2.141 120.585 118.700 -0.427 0.000 2.513 376 N HA 0.303 5.044 4.740 0.000 0.000 0.268 376 N C 0.581 175.851 175.510 -0.399 0.000 1.180 376 N CA 0.112 52.806 53.050 -0.592 0.000 0.948 376 N CB 1.052 38.737 38.487 -1.336 0.000 1.083 376 N HN 0.493 nan 8.380 nan 0.000 0.455 377 R N 0.544 121.020 120.500 -0.040 0.000 2.350 377 R HA 0.168 4.508 4.340 0.000 0.000 0.116 377 R C 1.356 177.831 176.300 0.291 0.000 1.612 377 R CA 0.017 56.224 56.100 0.179 0.000 1.379 377 R CB -0.424 29.962 30.300 0.143 0.000 1.174 377 R HN 0.636 nan 8.270 nan 0.000 0.442 378 S N -0.206 115.674 115.700 0.299 0.000 2.589 378 S HA 0.177 4.647 4.470 0.000 0.000 0.235 378 S C 0.427 175.394 174.600 0.613 0.000 1.051 378 S CA -0.482 57.988 58.200 0.450 0.000 0.978 378 S CB 0.541 64.017 63.200 0.459 0.000 0.929 378 S HN 0.180 nan 8.310 nan 0.000 0.523 379 Q N 1.219 121.275 119.800 0.426 0.000 2.327 379 Q HA 0.546 4.886 4.340 0.000 0.000 0.254 379 Q C -0.893 175.360 176.000 0.421 0.000 0.952 379 Q CA -0.223 55.793 55.803 0.355 0.000 0.884 379 Q CB 0.698 29.592 28.738 0.260 0.000 1.224 379 Q HN 0.653 nan 8.270 nan 0.000 0.422 380 F N -0.114 120.001 119.950 0.275 0.000 2.643 380 F HA 0.783 5.310 4.527 0.000 0.000 0.314 380 F C -1.294 174.632 175.800 0.211 0.000 1.096 380 F CA -1.601 56.528 58.000 0.215 0.000 0.953 380 F CB 1.059 40.196 39.000 0.228 0.000 1.345 380 F HN 0.439 nan 8.300 nan 0.000 0.468 381 F N -0.132 119.925 119.950 0.178 0.000 2.629 381 F HA 0.889 5.416 4.527 0.000 0.000 0.316 381 F C -1.793 173.998 175.800 -0.015 0.000 1.081 381 F CA -1.835 56.149 58.000 -0.027 0.000 0.954 381 F CB 1.604 40.484 39.000 -0.199 0.000 1.337 381 F HN 0.472 nan 8.300 nan 0.000 0.474 382 I N 1.661 122.279 120.570 0.079 0.000 2.465 382 I HA 0.381 4.551 4.170 0.000 0.000 0.291 382 I C -0.184 175.791 176.117 -0.237 0.000 1.014 382 I CA -0.874 60.355 61.300 -0.117 0.000 1.093 382 I CB 2.530 40.430 38.000 -0.167 0.000 1.267 382 I HN 0.877 nan 8.210 nan 0.000 0.431 383 T N 1.343 115.824 114.554 -0.122 0.000 2.904 383 T HA 0.315 4.665 4.350 0.000 0.000 0.290 383 T C 0.432 175.008 174.700 -0.207 0.000 1.018 383 T CA -0.148 61.858 62.100 -0.156 0.000 1.075 383 T CB 0.931 69.844 68.868 0.074 0.000 0.986 383 T HN 0.321 nan 8.240 nan 0.000 0.523 384 F N 0.922 120.893 119.950 0.036 0.000 2.714 384 F HA 0.331 4.858 4.527 0.000 0.000 0.294 384 F C 1.407 177.250 175.800 0.073 0.000 1.120 384 F CA -0.468 57.562 58.000 0.050 0.000 1.398 384 F CB -0.024 38.998 39.000 0.037 0.000 1.120 384 F HN 0.737 nan 8.300 nan 0.000 0.589 385 R N -2.498 118.148 120.500 0.244 0.000 2.741 385 R HA 0.470 4.810 4.340 0.000 0.000 0.274 385 R C -0.748 175.655 176.300 0.171 0.000 1.029 385 R CA -0.865 55.347 56.100 0.186 0.000 0.880 385 R CB 0.507 30.912 30.300 0.175 0.000 1.264 385 R HN -0.246 nan 8.270 nan 0.000 0.465 386 S N -0.138 115.650 115.700 0.147 0.000 2.558 386 S HA 0.144 4.614 4.470 0.000 0.000 0.288 386 S C -0.438 174.269 174.600 0.178 0.000 1.318 386 S CA -0.079 58.213 58.200 0.154 0.000 1.056 386 S CB 0.447 63.717 63.200 0.117 0.000 0.853 386 S HN 0.537 nan 8.310 nan 0.000 0.505 387 C N 3.310 122.733 119.300 0.206 0.000 3.309 387 C HA 0.567 5.027 4.460 0.000 0.000 0.335 387 C C 1.198 176.303 174.990 0.192 0.000 1.018 387 C CA -0.516 58.624 59.018 0.204 0.000 1.326 387 C CB -0.960 26.929 27.740 0.249 0.000 1.752 387 C HN 1.026 nan 8.230 nan 0.000 0.567 388 A N 2.269 125.193 122.820 0.173 0.000 2.024 388 A HA -0.177 4.143 4.320 0.000 0.000 0.220 388 A C 1.628 179.297 177.584 0.141 0.000 1.164 388 A CA 1.956 54.084 52.037 0.152 0.000 0.643 388 A CB -0.669 18.400 19.000 0.115 0.000 0.806 388 A HN 1.103 nan 8.150 nan 0.000 0.451 389 Y N 0.568 120.894 120.300 0.043 0.000 2.315 389 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 389 Y C 1.738 177.652 175.900 0.024 0.000 1.154 389 Y CA 1.701 59.817 58.100 0.027 0.000 1.229 389 Y CB -0.194 38.279 38.460 0.023 0.000 0.980 389 Y HN 0.264 nan 8.280 nan 0.000 0.540 390 L N -0.317 120.908 121.223 0.002 0.000 2.395 390 L HA -0.069 4.271 4.340 0.000 0.000 0.218 390 L C 0.204 177.040 176.870 -0.056 0.000 1.130 390 L CA 0.158 54.915 54.840 -0.139 0.000 0.826 390 L CB -0.599 41.094 42.059 -0.610 0.000 0.941 390 L HN 0.026 nan 8.230 nan 0.000 0.451 391 D N 1.709 122.147 120.400 0.065 0.000 2.493 391 D HA 0.001 4.641 4.640 0.000 0.000 0.240 391 D C 0.692 176.852 176.300 -0.232 0.000 1.142 391 D CA 0.405 54.457 54.000 0.088 0.000 0.872 391 D CB 0.533 41.373 40.800 0.067 0.000 1.173 391 D HN 0.046 nan 8.370 nan 0.000 0.467 392 K N 0.813 120.892 120.400 -0.536 0.000 3.274 392 K HA -0.268 4.052 4.320 0.000 0.000 0.300 392 K C 0.640 176.566 176.600 -1.124 0.000 1.230 392 K CA 1.049 56.542 56.287 -1.322 0.000 0.884 392 K CB -0.699 31.383 32.500 -0.698 0.000 1.242 392 K HN 0.422 nan 8.250 nan 0.000 0.467 393 K N -0.605 119.461 120.400 -0.557 0.000 2.424 393 K HA 0.112 4.432 4.320 0.000 0.000 0.198 393 K C 0.007 176.457 176.600 -0.250 0.000 1.190 393 K CA 0.359 56.456 56.287 -0.317 0.000 0.935 393 K CB 0.504 32.820 32.500 -0.308 0.000 1.087 393 K HN 0.216 nan 8.250 nan 0.000 0.524 394 H N -0.124 119.140 119.070 0.323 0.000 2.667 394 H HA 0.219 4.775 4.556 -0.000 0.000 0.353 394 H C -1.070 174.610 175.328 0.587 0.000 1.072 394 H CA -0.556 55.782 56.048 0.482 0.000 1.214 394 H CB 1.882 31.953 29.762 0.515 0.000 1.600 394 H HN -0.179 nan 8.280 nan 0.000 0.527 395 T N 4.119 119.001 114.554 0.546 0.000 2.817 395 T HA 0.166 4.516 4.350 0.000 0.000 0.295 395 T C 0.706 175.612 174.700 0.345 0.000 0.958 395 T CA -0.045 62.297 62.100 0.403 0.000 1.157 395 T CB -0.163 68.805 68.868 0.166 0.000 0.898 395 T HN 0.331 nan 8.240 nan 0.000 0.536 396 I N 4.848 125.564 120.570 0.243 0.000 2.371 396 I HA 0.229 4.399 4.170 0.000 0.000 0.290 396 I C 0.705 176.933 176.117 0.185 0.000 1.028 396 I CA -0.203 61.136 61.300 0.065 0.000 1.345 396 I CB 0.563 38.489 38.000 -0.124 0.000 1.407 396 I HN 0.776 nan 8.210 nan 0.000 0.501 397 F N 3.489 123.377 119.950 -0.102 0.000 2.856 397 F HA 0.727 5.253 4.527 -0.000 0.000 0.338 397 F C 0.446 176.035 175.800 -0.352 0.000 1.100 397 F CA -0.301 57.624 58.000 -0.125 0.000 1.150 397 F CB 0.118 39.046 39.000 -0.120 0.000 1.101 397 F HN 0.407 nan 8.300 nan 0.000 0.548 398 G N 1.286 109.611 108.800 -0.793 0.000 2.428 398 G HA2 0.597 4.557 3.960 0.000 0.000 0.305 398 G HA3 0.597 4.557 3.960 0.000 0.000 0.305 398 G C -1.873 172.636 174.900 -0.652 0.000 1.260 398 G CA -0.799 43.680 45.100 -1.034 0.000 0.853 398 G HN 0.483 nan 8.290 nan 0.000 0.480 399 R N -1.453 118.729 120.500 -0.530 0.000 2.664 399 R HA 0.631 4.971 4.340 0.000 0.000 0.266 399 R C -1.434 174.716 176.300 -0.251 0.000 1.046 399 R CA -0.867 55.066 56.100 -0.278 0.000 0.885 399 R CB 1.309 31.564 30.300 -0.076 0.000 1.254 399 R HN 0.511 nan 8.270 nan 0.000 0.465 400 V N 2.412 122.203 119.914 -0.206 0.000 2.585 400 V HA 0.046 4.166 4.120 0.000 0.000 0.296 400 V C 1.190 177.145 176.094 -0.232 0.000 1.035 400 V CA 0.396 62.521 62.300 -0.291 0.000 1.084 400 V CB 1.242 32.806 31.823 -0.431 0.000 0.953 400 V HN 0.721 nan 8.190 nan 0.000 0.483 401 V N 1.457 121.249 119.914 -0.203 0.000 3.502 401 V HA 0.698 4.818 4.120 0.000 0.000 0.288 401 V C 0.581 176.680 176.094 0.008 0.000 1.461 401 V CA 0.616 62.934 62.300 0.031 0.000 1.029 401 V CB 0.293 32.206 31.823 0.151 0.000 0.843 401 V HN 0.910 nan 8.190 nan 0.000 0.438 402 G N -1.414 107.246 108.800 -0.234 0.000 2.718 402 G HA2 0.587 4.547 3.960 0.000 0.000 0.295 402 G HA3 0.587 4.547 3.960 0.000 0.000 0.295 402 G C 0.372 175.114 174.900 -0.264 0.000 1.421 402 G CA -0.177 44.839 45.100 -0.140 0.000 0.902 402 G HN 1.326 nan 8.290 nan 0.000 0.501 403 G N -0.484 108.239 108.800 -0.128 0.000 2.171 403 G HA2 -0.224 3.736 3.960 0.000 0.000 0.238 403 G HA3 -0.224 3.736 3.960 0.000 0.000 0.238 403 G C 0.838 175.664 174.900 -0.123 0.000 1.039 403 G CA 0.603 45.643 45.100 -0.100 0.000 0.759 403 G HN 0.700 nan 8.290 nan 0.000 0.501 404 F N 1.546 121.511 119.950 0.025 0.000 2.202 404 F HA -0.076 4.451 4.527 -0.000 0.000 0.301 404 F C 2.650 178.464 175.800 0.024 0.000 1.082 404 F CA 1.831 59.847 58.000 0.028 0.000 1.313 404 F CB -0.104 38.913 39.000 0.027 0.000 1.024 404 F HN 0.431 nan 8.300 nan 0.000 0.495 405 D N 0.105 120.612 120.400 0.178 0.000 2.144 405 D HA -0.139 4.501 4.640 0.000 0.000 0.199 405 D C 2.138 178.474 176.300 0.060 0.000 0.984 405 D CA 1.351 55.411 54.000 0.100 0.000 0.834 405 D CB -1.131 39.713 40.800 0.074 0.000 0.955 405 D HN 0.232 nan 8.370 nan 0.000 0.465 406 V N 0.749 120.687 119.914 0.039 0.000 2.358 406 V HA -0.202 3.918 4.120 0.000 0.000 0.246 406 V C 2.659 178.760 176.094 0.011 0.000 1.047 406 V CA 1.260 63.569 62.300 0.014 0.000 1.035 406 V CB -0.665 31.156 31.823 -0.003 0.000 0.658 406 V HN 0.140 nan 8.190 nan 0.000 0.452 407 L N 0.058 121.294 121.223 0.022 0.000 2.042 407 L HA -0.165 4.175 4.340 0.000 0.000 0.210 407 L C 2.446 179.381 176.870 0.109 0.000 1.076 407 L CA 2.450 57.333 54.840 0.072 0.000 0.749 407 L CB -1.012 41.108 42.059 0.102 0.000 0.893 407 L HN 0.339 nan 8.230 nan 0.000 0.432 408 T N -0.248 114.353 114.554 0.079 0.000 2.708 408 T HA -0.160 4.190 4.350 0.000 0.000 0.266 408 T C 1.914 176.593 174.700 -0.035 0.000 1.037 408 T CA 1.372 63.477 62.100 0.009 0.000 1.146 408 T CB -0.523 68.362 68.868 0.029 0.000 0.865 408 T HN 0.537 nan 8.240 nan 0.000 0.435 409 A N 1.315 124.130 122.820 -0.007 0.000 1.908 409 A HA -0.137 4.183 4.320 0.000 0.000 0.218 409 A C 2.328 179.895 177.584 -0.028 0.000 1.181 409 A CA 1.791 53.819 52.037 -0.015 0.000 0.627 409 A CB -0.738 18.264 19.000 0.002 0.000 0.818 409 A HN 0.479 nan 8.150 nan 0.000 0.445 410 M N -1.276 118.310 119.600 -0.023 0.000 2.080 410 M HA -0.195 4.285 4.480 0.000 0.000 0.260 410 M C 2.226 178.504 176.300 -0.037 0.000 1.068 410 M CA 2.098 57.380 55.300 -0.030 0.000 1.109 410 M CB -0.397 32.164 32.600 -0.065 0.000 1.342 410 M HN 0.627 nan 8.290 nan 0.000 0.405 411 E N 0.436 120.563 120.200 -0.122 0.000 2.118 411 E HA -0.217 4.133 4.350 0.000 0.000 0.195 411 E C 1.400 177.842 176.600 -0.263 0.000 0.992 411 E CA 1.185 57.318 56.400 -0.445 0.000 0.804 411 E CB 0.064 29.179 29.700 -0.975 0.000 0.741 411 E HN 0.441 nan 8.360 nan 0.000 0.458 412 N N 0.102 118.705 118.700 -0.163 0.000 2.512 412 N HA -0.040 4.700 4.740 0.000 0.000 0.183 412 N C -0.277 175.196 175.510 -0.062 0.000 1.073 412 N CA 0.231 53.218 53.050 -0.106 0.000 0.911 412 N CB 0.191 38.633 38.487 -0.075 0.000 0.964 412 N HN -0.028 nan 8.380 nan 0.000 0.447 413 V N 2.213 122.099 119.914 -0.046 0.000 2.529 413 V HA -0.026 4.094 4.120 0.000 0.000 0.292 413 V C 0.800 176.887 176.094 -0.012 0.000 1.028 413 V CA -0.252 62.039 62.300 -0.015 0.000 1.074 413 V CB 0.321 32.147 31.823 0.005 0.000 0.958 413 V HN 0.161 nan 8.190 nan 0.000 0.481 414 E N 2.692 122.888 120.200 -0.006 0.000 2.413 414 E HA 0.229 4.579 4.350 0.000 0.000 0.263 414 E C -0.199 176.409 176.600 0.014 0.000 1.015 414 E CA 0.038 56.438 56.400 -0.001 0.000 0.916 414 E CB 0.623 30.323 29.700 0.001 0.000 0.947 414 E HN 0.742 nan 8.360 nan 0.000 0.440 415 S N 1.587 117.298 115.700 0.018 0.000 2.568 415 S HA 0.105 4.575 4.470 0.000 0.000 0.302 415 S C -0.760 173.855 174.600 0.027 0.000 1.082 415 S CA -0.926 57.292 58.200 0.030 0.000 1.009 415 S CB 1.391 64.616 63.200 0.041 0.000 1.069 415 S HN 0.526 nan 8.310 nan 0.000 0.500 416 D N 2.802 123.221 120.400 0.031 0.000 2.412 416 D HA 0.067 4.707 4.640 0.000 0.000 0.257 416 D C -1.287 175.029 176.300 0.026 0.000 1.217 416 D CA -1.509 52.508 54.000 0.028 0.000 0.897 416 D CB 1.036 41.856 40.800 0.032 0.000 1.132 416 D HN 0.109 nan 8.370 nan 0.000 0.493 417 P HA -0.134 nan 4.420 nan 0.000 0.222 417 P C 0.944 178.254 177.300 0.016 0.000 1.147 417 P CA 0.774 63.883 63.100 0.015 0.000 0.790 417 P CB 0.453 32.158 31.700 0.008 0.000 0.780 418 K N -0.298 120.113 120.400 0.018 0.000 2.167 418 K HA -0.001 4.319 4.320 0.000 0.000 0.203 418 K C 1.945 178.562 176.600 0.027 0.000 1.052 418 K CA 1.906 58.204 56.287 0.019 0.000 0.956 418 K CB -0.788 31.723 32.500 0.017 0.000 0.735 418 K HN 0.328 nan 8.250 nan 0.000 0.451 419 T N -2.824 111.751 114.554 0.035 0.000 2.971 419 T HA 0.075 4.425 4.350 0.000 0.000 0.252 419 T C 0.176 174.911 174.700 0.058 0.000 1.022 419 T CA -0.050 62.078 62.100 0.048 0.000 0.980 419 T CB 0.325 69.224 68.868 0.051 0.000 1.044 419 T HN 0.005 nan 8.240 nan 0.000 0.501 420 D N 0.921 121.352 120.400 0.051 0.000 3.079 420 D HA -0.132 4.508 4.640 0.000 0.000 0.214 420 D C -0.051 176.285 176.300 0.060 0.000 1.145 420 D CA 0.639 54.672 54.000 0.056 0.000 0.958 420 D CB -1.135 39.701 40.800 0.061 0.000 1.117 420 D HN 0.561 nan 8.370 nan 0.000 0.416 421 R N 0.679 121.218 120.500 0.066 0.000 2.298 421 R HA 0.349 4.689 4.340 0.000 0.000 0.310 421 R C -2.361 173.978 176.300 0.066 0.000 1.068 421 R CA -1.381 54.766 56.100 0.077 0.000 0.957 421 R CB 0.649 30.999 30.300 0.084 0.000 1.003 421 R HN -0.090 nan 8.270 nan 0.000 0.454 422 P HA -0.038 nan 4.420 nan 0.000 0.266 422 P C -0.109 177.225 177.300 0.056 0.000 1.195 422 P CA 0.174 63.312 63.100 0.063 0.000 0.768 422 P CB 0.664 32.412 31.700 0.079 0.000 0.838 423 K N 1.409 121.834 120.400 0.042 0.000 2.228 423 K HA -0.047 4.273 4.320 0.000 0.000 0.202 423 K C 0.723 177.345 176.600 0.037 0.000 1.051 423 K CA 1.009 57.317 56.287 0.036 0.000 0.960 423 K CB 0.201 32.717 32.500 0.026 0.000 0.743 423 K HN 0.634 nan 8.250 nan 0.000 0.458 424 E N 1.603 121.827 120.200 0.040 0.000 2.183 424 E HA 0.169 4.519 4.350 0.000 0.000 0.271 424 E C -1.151 175.486 176.600 0.060 0.000 0.919 424 E CA -0.614 55.813 56.400 0.044 0.000 0.781 424 E CB 1.671 31.392 29.700 0.037 0.000 1.140 424 E HN 0.005 nan 8.360 nan 0.000 0.402 425 E N 3.481 123.721 120.200 0.066 0.000 2.415 425 E HA 0.068 4.418 4.350 0.000 0.000 0.263 425 E C -0.743 175.923 176.600 0.110 0.000 0.995 425 E CA -0.052 56.400 56.400 0.088 0.000 0.915 425 E CB 0.521 30.268 29.700 0.078 0.000 0.951 425 E HN 0.456 nan 8.360 nan 0.000 0.449 426 I N 5.547 126.211 120.570 0.157 0.000 2.355 426 I HA 0.373 4.543 4.170 0.000 0.000 0.288 426 I C 0.092 176.407 176.117 0.329 0.000 0.999 426 I CA -0.558 60.873 61.300 0.219 0.000 1.163 426 I CB 1.404 39.528 38.000 0.206 0.000 1.316 426 I HN 0.445 nan 8.210 nan 0.000 0.454 427 R N 6.894 127.562 120.500 0.280 0.000 2.628 427 R HA 0.620 4.960 4.340 0.000 0.000 0.288 427 R C -1.480 174.959 176.300 0.231 0.000 0.980 427 R CA -0.682 55.541 56.100 0.205 0.000 0.891 427 R CB 1.861 32.241 30.300 0.133 0.000 1.188 427 R HN 0.598 nan 8.270 nan 0.000 0.450 428 I N 4.629 125.296 120.570 0.161 0.000 2.301 428 I HA 0.067 4.237 4.170 0.000 0.000 0.292 428 I C 0.345 176.558 176.117 0.159 0.000 1.046 428 I CA -0.332 61.079 61.300 0.186 0.000 1.282 428 I CB 1.452 39.535 38.000 0.139 0.000 1.409 428 I HN 0.673 nan 8.210 nan 0.000 0.484 429 D N 5.241 125.745 120.400 0.174 0.000 2.162 429 D HA 0.115 4.755 4.640 0.000 0.000 0.203 429 D C 0.614 177.003 176.300 0.149 0.000 0.967 429 D CA 0.838 54.921 54.000 0.139 0.000 0.840 429 D CB 0.490 41.362 40.800 0.121 0.000 0.972 429 D HN 0.607 nan 8.370 nan 0.000 0.482 430 A N -0.466 122.479 122.820 0.209 0.000 2.610 430 A HA 0.581 4.901 4.320 0.000 0.000 0.291 430 A C -1.052 176.735 177.584 0.338 0.000 1.086 430 A CA -0.581 51.587 52.037 0.219 0.000 0.677 430 A CB 1.550 20.605 19.000 0.091 0.000 1.278 430 A HN 0.003 nan 8.150 nan 0.000 0.414 431 T N -1.049 113.655 114.554 0.250 0.000 2.879 431 T HA 0.693 5.043 4.350 0.000 0.000 0.290 431 T C -0.740 174.067 174.700 0.180 0.000 0.993 431 T CA -0.429 61.793 62.100 0.203 0.000 0.975 431 T CB 1.360 70.274 68.868 0.076 0.000 0.981 431 T HN 0.649 nan 8.240 nan 0.000 0.439 432 T N 3.039 117.749 114.554 0.259 0.000 2.772 432 T HA 0.429 4.779 4.350 0.000 0.000 0.288 432 T C 0.153 174.977 174.700 0.207 0.000 0.994 432 T CA -0.563 61.688 62.100 0.253 0.000 0.951 432 T CB 1.051 70.159 68.868 0.400 0.000 0.933 432 T HN 0.647 nan 8.240 nan 0.000 0.447 433 V N 6.201 126.176 119.914 0.101 0.000 2.370 433 V HA 0.132 4.252 4.120 0.000 0.000 0.257 433 V C 0.879 177.039 176.094 0.111 0.000 1.064 433 V CA -0.153 62.172 62.300 0.041 0.000 0.975 433 V CB -1.021 30.793 31.823 -0.016 0.000 1.067 433 V HN 0.953 nan 8.190 nan 0.000 0.485 434 F N 3.603 123.602 119.950 0.083 0.000 2.754 434 F HA 0.478 5.005 4.527 0.000 0.000 0.297 434 F C 0.337 176.181 175.800 0.074 0.000 1.122 434 F CA -0.230 57.811 58.000 0.067 0.000 1.400 434 F CB 0.128 39.157 39.000 0.048 0.000 1.117 434 F HN 0.191 nan 8.300 nan 0.000 0.587 435 V N 1.903 121.751 119.914 -0.111 0.000 2.488 435 V HA 0.225 4.345 4.120 0.000 0.000 0.293 435 V C -1.435 174.657 176.094 -0.003 0.000 1.027 435 V CA -0.798 61.503 62.300 0.002 0.000 0.862 435 V CB 1.418 33.288 31.823 0.080 0.000 1.008 435 V HN 0.088 nan 8.190 nan 0.000 0.428 436 D N 7.348 127.765 120.400 0.028 0.000 2.443 436 D HA 0.418 5.058 4.640 0.000 0.000 0.221 436 D C -1.612 174.712 176.300 0.040 0.000 1.097 436 D CA -2.125 51.907 54.000 0.054 0.000 0.865 436 D CB 2.297 43.129 40.800 0.053 0.000 1.034 436 D HN 0.240 nan 8.370 nan 0.000 0.511 437 P HA -0.009 nan 4.420 nan 0.000 0.245 437 P C 0.312 177.405 177.300 -0.343 0.000 1.212 437 P CA 0.461 63.447 63.100 -0.189 0.000 0.774 437 P CB -0.098 31.421 31.700 -0.303 0.000 0.999 438 Y N -0.182 120.098 120.300 -0.034 0.000 2.457 438 Y HA 0.146 4.697 4.550 0.001 0.000 0.263 438 Y C 2.145 178.027 175.900 -0.030 0.000 1.164 438 Y CA 0.037 58.115 58.100 -0.036 0.000 1.274 438 Y CB -0.350 38.074 38.460 -0.060 0.000 1.097 438 Y HN -0.004 nan 8.280 nan 0.000 0.523 439 E N 0.849 121.088 120.200 0.065 0.000 2.058 439 E HA -0.282 4.068 4.350 0.000 0.000 0.194 439 E C 1.863 178.480 176.600 0.029 0.000 0.997 439 E CA 1.569 57.995 56.400 0.043 0.000 0.801 439 E CB 0.021 29.737 29.700 0.026 0.000 0.746 439 E HN 0.610 nan 8.360 nan 0.000 0.450 440 E N 0.685 120.890 120.200 0.008 0.000 2.072 440 E HA -0.188 4.162 4.350 0.000 0.000 0.191 440 E C 2.051 178.660 176.600 0.015 0.000 0.985 440 E CA 1.006 57.408 56.400 0.003 0.000 0.801 440 E CB -0.062 29.630 29.700 -0.014 0.000 0.750 440 E HN 0.202 nan 8.360 nan 0.000 0.452 441 A N 1.377 124.211 122.820 0.024 0.000 1.858 441 A HA -0.230 4.090 4.320 0.000 0.000 0.216 441 A C 1.882 179.497 177.584 0.053 0.000 1.190 441 A CA 1.962 54.026 52.037 0.046 0.000 0.617 441 A CB -0.721 18.331 19.000 0.086 0.000 0.827 441 A HN 0.309 nan 8.150 nan 0.000 0.443 442 D N 0.050 120.489 120.400 0.064 0.000 2.123 442 D HA -0.079 4.561 4.640 0.000 0.000 0.196 442 D C 2.198 178.516 176.300 0.030 0.000 0.992 442 D CA 1.592 55.620 54.000 0.045 0.000 0.833 442 D CB -0.452 40.372 40.800 0.040 0.000 0.954 442 D HN 0.438 nan 8.370 nan 0.000 0.455 443 A N 0.587 123.423 122.820 0.026 0.000 1.898 443 A HA -0.227 4.093 4.320 0.000 0.000 0.216 443 A C 2.146 179.740 177.584 0.016 0.000 1.181 443 A CA 1.747 53.795 52.037 0.019 0.000 0.620 443 A CB -0.679 18.330 19.000 0.015 0.000 0.819 443 A HN 0.248 nan 8.150 nan 0.000 0.442 444 Q N -0.614 119.196 119.800 0.017 0.000 2.050 444 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 444 Q C 1.915 177.924 176.000 0.016 0.000 0.980 444 Q CA 1.727 57.539 55.803 0.015 0.000 0.840 444 Q CB -0.188 28.558 28.738 0.014 0.000 0.898 444 Q HN 0.536 nan 8.270 nan 0.000 0.424 445 I N 0.898 121.481 120.570 0.021 0.000 2.226 445 I HA -0.238 3.932 4.170 0.000 0.000 0.245 445 I C 2.431 178.559 176.117 0.018 0.000 1.100 445 I CA 1.488 62.801 61.300 0.021 0.000 1.374 445 I CB -1.789 36.228 38.000 0.029 0.000 1.057 445 I HN 0.289 nan 8.210 nan 0.000 0.413 446 A N 0.060 122.891 122.820 0.018 0.000 1.902 446 A HA -0.262 4.058 4.320 0.000 0.000 0.217 446 A C 2.361 179.952 177.584 0.012 0.000 1.181 446 A CA 1.820 53.866 52.037 0.015 0.000 0.623 446 A CB -0.760 18.249 19.000 0.015 0.000 0.818 446 A HN 0.553 nan 8.150 nan 0.000 0.443 447 Q N -0.292 119.515 119.800 0.012 0.000 2.050 447 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 447 Q C 1.916 177.921 176.000 0.009 0.000 0.980 447 Q CA 1.955 57.764 55.803 0.009 0.000 0.840 447 Q CB -0.192 28.552 28.738 0.009 0.000 0.898 447 Q HN 0.787 nan 8.270 nan 0.000 0.424 448 E N 0.120 120.325 120.200 0.009 0.000 2.077 448 E HA -0.204 4.146 4.350 0.000 0.000 0.193 448 E C 2.182 178.787 176.600 0.008 0.000 0.989 448 E CA 0.884 57.289 56.400 0.008 0.000 0.800 448 E CB -0.147 29.558 29.700 0.009 0.000 0.746 448 E HN 0.272 nan 8.360 nan 0.000 0.452 449 R N 1.599 122.105 120.500 0.010 0.000 2.073 449 R HA -0.190 4.150 4.340 0.000 0.000 0.234 449 R C 2.304 178.608 176.300 0.008 0.000 1.134 449 R CA 1.771 57.877 56.100 0.009 0.000 0.952 449 R CB -0.069 30.238 30.300 0.011 0.000 0.850 449 R HN -0.037 nan 8.270 nan 0.000 0.433 450 K N -0.427 119.978 120.400 0.008 0.000 2.026 450 K HA -0.116 4.204 4.320 0.000 0.000 0.208 450 K C 1.794 178.397 176.600 0.005 0.000 1.048 450 K CA 2.023 58.314 56.287 0.006 0.000 0.929 450 K CB -0.127 32.377 32.500 0.007 0.000 0.713 450 K HN 0.163 nan 8.250 nan 0.000 0.439 451 T N 1.054 115.612 114.554 0.005 0.000 2.684 451 T HA -0.221 4.129 4.350 0.000 0.000 0.267 451 T C 1.849 176.551 174.700 0.004 0.000 1.036 451 T CA 1.749 63.852 62.100 0.005 0.000 1.148 451 T CB -0.209 68.662 68.868 0.005 0.000 0.863 451 T HN 0.412 nan 8.240 nan 0.000 0.436 452 Q N 0.188 119.991 119.800 0.004 0.000 2.084 452 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 452 Q C 2.281 178.283 176.000 0.003 0.000 0.978 452 Q CA 1.198 57.004 55.803 0.004 0.000 0.844 452 Q CB -0.274 28.466 28.738 0.004 0.000 0.898 452 Q HN 0.488 nan 8.270 nan 0.000 0.426 453 L N 0.209 121.434 121.223 0.004 0.000 2.083 453 L HA -0.193 4.147 4.340 0.000 0.000 0.209 453 L C 2.389 179.260 176.870 0.003 0.000 1.083 453 L CA 1.250 56.092 54.840 0.003 0.000 0.752 453 L CB -0.281 41.780 42.059 0.004 0.000 0.899 453 L HN 0.166 nan 8.230 nan 0.000 0.433 454 K N -0.489 119.913 120.400 0.003 0.000 2.103 454 K HA -0.080 4.240 4.320 0.000 0.000 0.204 454 K C 1.679 178.280 176.600 0.002 0.000 1.052 454 K CA 1.633 57.921 56.287 0.003 0.000 0.945 454 K CB 0.195 32.697 32.500 0.003 0.000 0.722 454 K HN 0.354 nan 8.250 nan 0.000 0.443 455 V N -4.845 115.071 119.914 0.002 0.000 3.485 455 V HA 0.425 4.545 4.120 0.000 0.000 0.280 455 V C 0.465 176.560 176.094 0.002 0.000 1.495 455 V CA 0.029 62.330 62.300 0.002 0.000 1.018 455 V CB 0.999 32.824 31.823 0.002 0.000 0.818 455 V HN 0.013 nan 8.190 nan 0.000 0.436 456 A N 2.283 125.104 122.820 0.002 0.000 3.214 456 A HA 0.756 5.076 4.320 0.000 0.000 0.304 456 A C -1.754 175.831 177.584 0.002 0.000 0.969 456 A CA -0.956 51.082 52.037 0.002 0.000 0.986 456 A CB -0.447 18.555 19.000 0.002 0.000 1.073 456 A HN 0.518 nan 8.150 nan 0.000 0.487 457 P HA 0.000 nan 4.420 nan 0.000 0.216 457 P CA 0.000 63.101 63.100 0.001 0.000 0.800 457 P CB 0.000 31.701 31.700 0.001 0.000 0.726