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 3h6f_1_H DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL XXXXXXXXXL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.731 174.700 0.052 0.000 1.109 302 T CA 0.000 62.131 62.100 0.051 0.000 1.349 302 T CB 0.000 68.909 68.868 0.068 0.000 0.612 303 I N 3.062 123.665 120.570 0.056 0.000 2.465 303 I HA 0.702 4.872 4.170 0.000 0.000 0.291 303 I C 0.203 176.365 176.117 0.075 0.000 1.014 303 I CA -1.073 60.265 61.300 0.062 0.000 1.093 303 I CB 1.623 39.659 38.000 0.060 0.000 1.267 303 I HN 0.630 nan 8.210 nan 0.000 0.431 304 V N 2.112 122.076 119.914 0.084 0.000 2.960 304 V HA 1.060 5.180 4.120 0.000 0.000 0.315 304 V C -0.378 175.783 176.094 0.112 0.000 1.087 304 V CA -0.710 61.649 62.300 0.099 0.000 0.982 304 V CB 1.882 33.763 31.823 0.096 0.000 1.039 304 V HN 0.954 nan 8.190 nan 0.000 0.437 305 A N 3.883 126.781 122.820 0.129 0.000 2.488 305 A HA 0.915 5.235 4.320 0.000 0.000 0.298 305 A C -1.163 176.521 177.584 0.166 0.000 1.044 305 A CA -0.518 51.604 52.037 0.141 0.000 0.693 305 A CB 1.593 20.670 19.000 0.129 0.000 1.272 305 A HN 2.204 nan 8.150 nan 0.000 0.402 306 L N -1.065 120.276 121.223 0.197 0.000 2.434 306 L HA 0.784 5.124 4.340 0.000 0.000 0.260 306 L C -0.687 176.348 176.870 0.274 0.000 0.983 306 L CA -0.772 54.217 54.840 0.247 0.000 0.820 306 L CB 1.650 43.902 42.059 0.322 0.000 1.361 306 L HN 0.481 nan 8.230 nan 0.000 0.410 307 K N 1.712 122.277 120.400 0.274 0.000 2.172 307 K HA 0.575 4.895 4.320 0.000 0.000 0.276 307 K C -1.369 175.429 176.600 0.330 0.000 1.013 307 K CA -0.476 55.934 56.287 0.204 0.000 0.913 307 K CB 1.169 33.743 32.500 0.123 0.000 1.055 307 K HN 0.725 nan 8.250 nan 0.000 0.461 308 Y N -0.070 120.330 120.300 0.167 0.000 2.633 308 Y HA 0.538 5.088 4.550 0.000 0.000 0.339 308 Y C -2.861 173.089 175.900 0.082 0.000 1.045 308 Y CA -3.750 54.414 58.100 0.106 0.000 1.098 308 Y CB 0.356 38.865 38.460 0.081 0.000 1.296 308 Y HN 0.390 nan 8.280 nan 0.000 0.494 309 P HA 0.225 nan 4.420 nan 0.000 0.263 309 P C 0.566 177.952 177.300 0.144 0.000 1.247 309 P CA 1.990 65.171 63.100 0.135 0.000 0.876 309 P CB 0.321 32.100 31.700 0.133 0.000 0.928 310 G N 2.162 110.953 108.800 -0.016 0.000 2.211 310 G HA2 0.051 4.011 3.960 0.000 0.000 0.201 310 G HA3 0.051 4.011 3.960 0.000 0.000 0.201 310 G C 0.314 175.146 174.900 -0.113 0.000 0.997 310 G CA -0.292 44.827 45.100 0.032 0.000 0.652 310 G HN 0.895 nan 8.290 nan 0.000 0.500 311 G N -1.996 106.396 108.800 -0.679 0.000 2.435 311 G HA2 0.649 4.609 3.960 0.000 0.000 0.296 311 G HA3 0.649 4.609 3.960 0.000 0.000 0.296 311 G C -1.607 172.852 174.900 -0.734 0.000 1.240 311 G CA 0.484 45.206 45.100 -0.629 0.000 0.872 311 G HN 1.527 nan 8.290 nan 0.000 0.480 312 V N -1.012 118.731 119.914 -0.285 0.000 3.049 312 V HA 0.816 4.936 4.120 0.000 0.000 0.309 312 V C -1.257 175.003 176.094 0.276 0.000 1.148 312 V CA -0.581 61.741 62.300 0.038 0.000 0.990 312 V CB 1.915 33.778 31.823 0.066 0.000 1.039 312 V HN 1.485 nan 8.190 nan 0.000 0.430 313 V N 7.128 127.223 119.914 0.302 0.000 2.709 313 V HA 0.755 4.875 4.120 0.000 0.000 0.308 313 V C -0.794 175.410 176.094 0.183 0.000 1.062 313 V CA -0.512 61.940 62.300 0.254 0.000 0.901 313 V CB 1.871 33.844 31.823 0.250 0.000 1.003 313 V HN 1.005 nan 8.190 nan 0.000 0.425 314 M N 6.271 125.958 119.600 0.145 0.000 2.327 314 M HA 0.874 5.354 4.480 0.000 0.000 0.298 314 M C -1.012 175.344 176.300 0.093 0.000 1.065 314 M CA -0.378 54.995 55.300 0.122 0.000 0.916 314 M CB 1.781 34.456 32.600 0.125 0.000 1.630 314 M HN 0.916 nan 8.290 nan 0.000 0.442 315 A N 3.078 125.950 122.820 0.086 0.000 2.475 315 A HA 0.960 5.280 4.320 0.000 0.000 0.301 315 A C -0.805 176.816 177.584 0.062 0.000 1.059 315 A CA -0.521 51.557 52.037 0.068 0.000 0.710 315 A CB 1.846 20.889 19.000 0.072 0.000 1.288 315 A HN 0.934 nan 8.150 nan 0.000 0.408 316 G N 0.942 109.769 108.800 0.045 0.000 2.563 316 G HA2 0.573 4.533 3.960 0.000 0.000 0.302 316 G HA3 0.573 4.533 3.960 0.000 0.000 0.302 316 G C -0.872 174.051 174.900 0.037 0.000 1.301 316 G CA -0.357 44.767 45.100 0.040 0.000 0.965 316 G HN 0.882 nan 8.290 nan 0.000 0.480 317 D N -0.098 120.324 120.400 0.037 0.000 2.384 317 D HA 0.157 4.797 4.640 0.000 0.000 0.244 317 D C 0.163 176.473 176.300 0.016 0.000 1.251 317 D CA -0.477 53.540 54.000 0.029 0.000 0.961 317 D CB 1.268 42.081 40.800 0.023 0.000 1.116 317 D HN 0.233 nan 8.370 nan 0.000 0.484 318 R N -0.324 120.179 120.500 0.005 0.000 2.472 318 R HA 0.162 4.502 4.340 0.000 0.000 0.279 318 R C 0.705 177.002 176.300 -0.005 0.000 0.953 318 R CA -0.406 55.692 56.100 -0.002 0.000 1.088 318 R CB -0.128 30.163 30.300 -0.014 0.000 1.197 318 R HN 0.483 nan 8.270 nan 0.000 0.536 319 R N 1.384 121.881 120.500 -0.005 0.000 2.532 319 R HA 0.328 4.668 4.340 0.000 0.000 0.272 319 R C -0.581 175.721 176.300 0.003 0.000 1.032 319 R CA -0.055 56.041 56.100 -0.007 0.000 1.089 319 R CB 0.975 31.267 30.300 -0.014 0.000 1.098 319 R HN 0.090 nan 8.270 nan 0.000 0.526 320 S N 0.453 116.155 115.700 0.002 0.000 2.546 320 S HA 0.465 4.935 4.470 0.000 0.000 0.272 320 S C -1.074 173.527 174.600 0.002 0.000 1.140 320 S CA -0.761 57.443 58.200 0.007 0.000 0.920 320 S CB 1.862 65.070 63.200 0.013 0.000 1.083 320 S HN 0.729 nan 8.310 nan 0.000 0.476 321 T N -0.323 114.233 114.554 0.003 0.000 2.900 321 T HA 0.678 5.028 4.350 0.000 0.000 0.295 321 T C -0.934 173.767 174.700 0.002 0.000 1.044 321 T CA -0.643 61.458 62.100 0.001 0.000 0.995 321 T CB 1.825 70.693 68.868 -0.000 0.000 1.072 321 T HN 0.612 nan 8.240 nan 0.000 0.473 322 Q N 1.034 120.834 119.800 0.001 0.000 2.571 322 Q HA 0.542 4.882 4.340 0.000 0.000 0.243 322 Q C 0.942 176.943 176.000 0.001 0.000 1.055 322 Q CA 0.949 56.753 55.803 0.002 0.000 0.815 322 Q CB 0.053 28.792 28.738 0.001 0.000 1.151 322 Q HN 1.331 nan 8.270 nan 0.000 0.519 323 G N 3.190 111.991 108.800 0.001 0.000 2.687 323 G HA2 -0.408 3.552 3.960 0.000 0.000 0.303 323 G HA3 -0.408 3.552 3.960 0.000 0.000 0.303 323 G C 0.771 175.671 174.900 0.000 0.000 1.209 323 G CA 0.405 45.505 45.100 0.001 0.000 0.968 323 G HN 0.546 nan 8.290 nan 0.000 0.549 324 N N 0.749 119.448 118.700 -0.001 0.000 2.368 324 N HA 0.246 4.986 4.740 0.000 0.000 0.178 324 N C 1.097 176.603 175.510 -0.006 0.000 1.076 324 N CA 0.364 53.413 53.050 -0.003 0.000 0.889 324 N CB 0.012 38.497 38.487 -0.004 0.000 1.040 324 N HN 0.569 nan 8.380 nan 0.000 0.463 325 M N 1.057 120.654 119.600 -0.005 0.000 2.200 325 M HA 0.229 4.709 4.480 0.000 0.000 0.355 325 M C 0.026 176.322 176.300 -0.006 0.000 1.283 325 M CA -0.028 55.268 55.300 -0.006 0.000 1.124 325 M CB 1.353 33.951 32.600 -0.004 0.000 1.625 325 M HN -0.159 nan 8.290 nan 0.000 0.463 326 I N 2.573 123.138 120.570 -0.009 0.000 2.436 326 I HA -0.023 4.147 4.170 0.000 0.000 0.289 326 I C 1.102 177.215 176.117 -0.007 0.000 1.083 326 I CA 0.113 61.407 61.300 -0.010 0.000 1.372 326 I CB 0.736 38.726 38.000 -0.016 0.000 1.408 326 I HN 0.854 nan 8.210 nan 0.000 0.516 327 S N 3.548 119.246 115.700 -0.004 0.000 2.502 327 S HA 0.302 4.772 4.470 0.000 0.000 0.215 327 S C 0.650 175.250 174.600 0.001 0.000 1.009 327 S CA -0.041 58.159 58.200 -0.001 0.000 0.908 327 S CB 0.592 63.794 63.200 0.003 0.000 0.801 327 S HN 0.696 nan 8.310 nan 0.000 0.505 328 G N -0.016 108.783 108.800 -0.001 0.000 2.733 328 G HA2 0.620 4.580 3.960 0.000 0.000 0.297 328 G HA3 0.620 4.580 3.960 0.000 0.000 0.297 328 G C -0.358 174.538 174.900 -0.007 0.000 1.422 328 G CA -0.912 44.189 45.100 0.001 0.000 0.942 328 G HN 0.109 nan 8.290 nan 0.000 0.510 329 R N -0.172 120.321 120.500 -0.010 0.000 2.513 329 R HA 0.193 4.533 4.340 0.000 0.000 0.245 329 R C 0.043 176.329 176.300 -0.023 0.000 0.908 329 R CA 0.067 56.153 56.100 -0.023 0.000 1.023 329 R CB 1.167 31.448 30.300 -0.033 0.000 1.338 329 R HN 0.480 nan 8.270 nan 0.000 0.575 330 D N 0.266 120.662 120.400 -0.007 0.000 2.440 330 D HA 0.080 4.720 4.640 0.000 0.000 0.216 330 D C -0.578 175.731 176.300 0.015 0.000 1.150 330 D CA 0.033 54.033 54.000 0.001 0.000 0.832 330 D CB 1.029 41.834 40.800 0.008 0.000 0.992 330 D HN -0.170 nan 8.370 nan 0.000 0.502 331 V N 1.856 121.781 119.914 0.017 0.000 2.475 331 V HA -0.036 4.084 4.120 0.000 0.000 0.292 331 V C 0.767 176.875 176.094 0.024 0.000 1.003 331 V CA 0.283 62.603 62.300 0.033 0.000 1.120 331 V CB 0.149 31.991 31.823 0.033 0.000 0.937 331 V HN 0.138 nan 8.190 nan 0.000 0.476 332 R N 4.729 125.250 120.500 0.035 0.000 2.202 332 R HA 0.317 4.657 4.340 0.000 0.000 0.334 332 R C 0.674 176.964 176.300 -0.018 0.000 1.036 332 R CA -0.368 55.696 56.100 -0.059 0.000 0.878 332 R CB 0.541 30.762 30.300 -0.131 0.000 1.067 332 R HN 0.684 nan 8.270 nan 0.000 0.457 333 K N 2.278 122.646 120.400 -0.054 0.000 2.380 333 K HA 0.165 4.485 4.320 0.000 0.000 0.198 333 K C -0.395 176.226 176.600 0.035 0.000 1.070 333 K CA 0.061 56.378 56.287 0.051 0.000 1.040 333 K CB 1.313 33.843 32.500 0.049 0.000 0.903 333 K HN 0.252 nan 8.250 nan 0.000 0.549 334 V N 2.041 121.864 119.914 -0.151 0.000 2.384 334 V HA 0.335 4.455 4.120 0.000 0.000 0.287 334 V C -1.148 174.763 176.094 -0.305 0.000 1.020 334 V CA -0.752 61.492 62.300 -0.094 0.000 0.850 334 V CB 0.544 32.341 31.823 -0.042 0.000 0.987 334 V HN 0.053 nan 8.190 nan 0.000 0.436 335 Y N 3.510 123.870 120.300 0.100 0.000 2.477 335 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 335 Y C 0.202 176.168 175.900 0.111 0.000 0.981 335 Y CA -0.864 57.295 58.100 0.098 0.000 1.033 335 Y CB 1.896 40.416 38.460 0.100 0.000 1.245 335 Y HN 0.463 nan 8.280 nan 0.000 0.455 336 I N 2.532 123.247 120.570 0.242 0.000 2.533 336 I HA 0.026 4.196 4.170 0.000 0.000 0.284 336 I C 0.948 177.176 176.117 0.185 0.000 1.109 336 I CA 0.441 61.846 61.300 0.175 0.000 1.412 336 I CB 1.022 39.088 38.000 0.109 0.000 1.396 336 I HN 0.867 nan 8.210 nan 0.000 0.543 337 T N 0.165 114.827 114.554 0.181 0.000 3.015 337 T HA 0.131 4.481 4.350 0.000 0.000 0.250 337 T C 0.150 174.876 174.700 0.044 0.000 1.057 337 T CA -0.040 62.146 62.100 0.143 0.000 1.066 337 T CB 0.074 69.101 68.868 0.266 0.000 0.959 337 T HN 0.738 nan 8.240 nan 0.000 0.488 338 D N -0.365 120.069 120.400 0.056 0.000 2.779 338 D HA 0.139 4.779 4.640 0.000 0.000 0.331 338 D C -0.414 175.887 176.300 0.002 0.000 1.331 338 D CA -0.553 53.460 54.000 0.022 0.000 0.866 338 D CB 0.282 41.089 40.800 0.011 0.000 1.409 338 D HN -0.203 nan 8.370 nan 0.000 0.486 339 D N -1.041 119.330 120.400 -0.050 0.000 2.221 339 D HA -0.135 4.505 4.640 0.000 0.000 0.204 339 D C 0.407 176.398 176.300 -0.514 0.000 0.982 339 D CA 1.505 55.345 54.000 -0.267 0.000 0.857 339 D CB 0.153 40.768 40.800 -0.310 0.000 0.934 339 D HN 0.360 nan 8.370 nan 0.000 0.475 340 Y N -0.598 119.761 120.300 0.099 0.000 2.588 340 Y HA 0.142 4.692 4.550 0.000 0.000 0.247 340 Y C 0.573 176.596 175.900 0.205 0.000 1.157 340 Y CA -0.311 57.876 58.100 0.145 0.000 1.215 340 Y CB 0.761 39.324 38.460 0.171 0.000 1.245 340 Y HN -0.189 nan 8.280 nan 0.000 0.534 341 T N -1.610 113.108 114.554 0.274 0.000 2.906 341 T HA 0.923 5.273 4.350 0.000 0.000 0.295 341 T C -0.704 174.145 174.700 0.249 0.000 1.075 341 T CA -0.913 61.373 62.100 0.309 0.000 1.005 341 T CB 2.373 71.458 68.868 0.362 0.000 1.136 341 T HN 0.057 nan 8.240 nan 0.000 0.498 342 A N 1.445 124.426 122.820 0.269 0.000 2.520 342 A HA 0.851 5.171 4.320 0.000 0.000 0.298 342 A C -0.083 177.654 177.584 0.256 0.000 1.051 342 A CA -0.806 51.376 52.037 0.241 0.000 0.690 342 A CB 1.465 20.576 19.000 0.185 0.000 1.281 342 A HN 1.426 nan 8.150 nan 0.000 0.402 343 T N -0.750 113.965 114.554 0.268 0.000 2.885 343 T HA 0.835 5.185 4.350 0.000 0.000 0.285 343 T C 0.028 174.854 174.700 0.210 0.000 1.019 343 T CA -0.230 62.014 62.100 0.239 0.000 1.010 343 T CB 1.922 70.955 68.868 0.274 0.000 1.022 343 T HN 1.761 nan 8.240 nan 0.000 0.466 344 G N 1.670 110.558 108.800 0.146 0.000 2.687 344 G HA2 0.644 4.604 3.960 0.000 0.000 0.301 344 G HA3 0.644 4.604 3.960 0.000 0.000 0.301 344 G C -1.201 173.727 174.900 0.047 0.000 1.416 344 G CA -0.828 44.338 45.100 0.110 0.000 1.005 344 G HN 0.851 nan 8.290 nan 0.000 0.509 345 I N 1.727 122.317 120.570 0.034 0.000 2.465 345 I HA 0.413 4.583 4.170 0.000 0.000 0.291 345 I C 0.385 176.498 176.117 -0.006 0.000 1.014 345 I CA -1.034 60.240 61.300 -0.044 0.000 1.093 345 I CB 2.341 40.272 38.000 -0.115 0.000 1.267 345 I HN 0.589 nan 8.210 nan 0.000 0.431 346 A N 5.312 128.122 122.820 -0.016 0.000 3.056 346 A HA 0.681 5.001 4.320 0.000 0.000 0.274 346 A C 0.440 178.020 177.584 -0.007 0.000 1.661 346 A CA -0.032 52.007 52.037 0.002 0.000 1.363 346 A CB -0.579 18.426 19.000 0.009 0.000 1.139 346 A HN 0.966 nan 8.150 nan 0.000 0.598 347 G N -0.304 108.496 108.800 0.000 0.000 2.947 347 G HA2 0.590 4.550 3.960 0.000 0.000 0.293 347 G HA3 0.590 4.550 3.960 0.000 0.000 0.293 347 G C 0.058 174.969 174.900 0.019 0.000 1.243 347 G CA 0.258 45.357 45.100 -0.001 0.000 0.802 347 G HN 0.741 nan 8.290 nan 0.000 0.560 348 T N -1.688 112.878 114.554 0.020 0.000 2.813 348 T HA 0.458 4.808 4.350 0.000 0.000 0.297 348 T C 1.826 176.558 174.700 0.054 0.000 1.036 348 T CA 0.862 62.981 62.100 0.031 0.000 1.044 348 T CB 1.220 70.103 68.868 0.024 0.000 0.993 348 T HN 1.374 nan 8.240 nan 0.000 0.535 349 A N 1.180 124.037 122.820 0.062 0.000 1.940 349 A HA 0.130 4.450 4.320 0.000 0.000 0.219 349 A C 2.633 180.272 177.584 0.090 0.000 1.176 349 A CA 1.928 54.022 52.037 0.096 0.000 0.631 349 A CB -1.528 17.523 19.000 0.084 0.000 0.814 349 A HN 1.227 nan 8.150 nan 0.000 0.446 350 A N -0.696 122.158 122.820 0.056 0.000 1.872 350 A HA 0.049 4.369 4.320 0.000 0.000 0.214 350 A C 2.212 179.821 177.584 0.042 0.000 1.187 350 A CA 1.630 53.690 52.037 0.038 0.000 0.614 350 A CB -0.928 18.088 19.000 0.027 0.000 0.826 350 A HN 0.384 nan 8.150 nan 0.000 0.442 351 V N 0.017 119.959 119.914 0.046 0.000 2.343 351 V HA -0.249 3.871 4.120 0.000 0.000 0.247 351 V C 3.034 179.178 176.094 0.084 0.000 1.051 351 V CA 1.945 64.277 62.300 0.053 0.000 1.036 351 V CB -1.200 30.633 31.823 0.016 0.000 0.654 351 V HN 0.613 nan 8.190 nan 0.000 0.451 352 A N -0.657 122.219 122.820 0.093 0.000 1.873 352 A HA -0.162 4.159 4.320 0.000 0.000 0.215 352 A C 2.449 180.111 177.584 0.129 0.000 1.186 352 A CA 2.060 54.192 52.037 0.158 0.000 0.616 352 A CB -0.704 18.433 19.000 0.229 0.000 0.823 352 A HN 0.323 nan 8.150 nan 0.000 0.442 353 V N -0.195 119.714 119.914 -0.008 0.000 2.379 353 V HA -0.124 3.996 4.120 0.000 0.000 0.245 353 V C 2.406 178.387 176.094 -0.189 0.000 1.044 353 V CA 2.320 64.407 62.300 -0.355 0.000 1.036 353 V CB -0.509 31.113 31.823 -0.335 0.000 0.664 353 V HN 0.519 nan 8.190 nan 0.000 0.453 354 E N -0.344 119.828 120.200 -0.047 0.000 2.110 354 E HA -0.207 4.144 4.350 0.000 0.000 0.193 354 E C 1.894 178.505 176.600 0.019 0.000 0.988 354 E CA 1.579 57.970 56.400 -0.015 0.000 0.804 354 E CB -0.479 29.232 29.700 0.019 0.000 0.745 354 E HN 0.699 nan 8.360 nan 0.000 0.458 355 F N 1.123 121.038 119.950 -0.059 0.000 2.113 355 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 355 F C 2.243 178.041 175.800 -0.004 0.000 1.103 355 F CA 1.411 59.387 58.000 -0.040 0.000 1.248 355 F CB -0.285 38.685 39.000 -0.050 0.000 0.999 355 F HN 0.006 nan 8.300 nan 0.000 0.475 356 A N 0.289 123.213 122.820 0.173 0.000 1.940 356 A HA -0.229 4.091 4.320 0.000 0.000 0.219 356 A C 2.335 179.931 177.584 0.019 0.000 1.176 356 A CA 1.830 53.947 52.037 0.133 0.000 0.631 356 A CB -0.855 18.199 19.000 0.090 0.000 0.814 356 A HN 0.453 nan 8.150 nan 0.000 0.446 357 R N -1.004 119.449 120.500 -0.079 0.000 2.073 357 R HA -0.111 4.229 4.340 0.000 0.000 0.234 357 R C 2.039 178.288 176.300 -0.084 0.000 1.134 357 R CA 1.646 57.692 56.100 -0.090 0.000 0.952 357 R CB -0.383 29.849 30.300 -0.113 0.000 0.850 357 R HN 0.423 nan 8.270 nan 0.000 0.433 358 L N 0.101 121.254 121.223 -0.117 0.000 2.093 358 L HA -0.160 4.180 4.340 0.000 0.000 0.208 358 L C 1.946 178.746 176.870 -0.116 0.000 1.085 358 L CA 1.671 56.425 54.840 -0.143 0.000 0.755 358 L CB -0.766 41.169 42.059 -0.206 0.000 0.904 358 L HN 0.226 nan 8.230 nan 0.000 0.435 359 Y N 0.005 120.134 120.300 -0.286 0.000 2.263 359 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 359 Y C 2.373 178.211 175.900 -0.104 0.000 1.130 359 Y CA 1.224 59.188 58.100 -0.227 0.000 1.179 359 Y CB -0.591 37.725 38.460 -0.240 0.000 0.998 359 Y HN 0.219 nan 8.280 nan 0.000 0.532 360 A N -0.824 121.931 122.820 -0.108 0.000 1.933 360 A HA -0.128 4.192 4.320 0.000 0.000 0.218 360 A C 2.360 179.869 177.584 -0.125 0.000 1.175 360 A CA 1.896 53.850 52.037 -0.138 0.000 0.628 360 A CB -1.243 17.734 19.000 -0.039 0.000 0.814 360 A HN 0.304 nan 8.150 nan 0.000 0.444 361 V N -0.229 119.626 119.914 -0.098 0.000 2.358 361 V HA -0.241 3.879 4.120 0.000 0.000 0.246 361 V C 2.506 178.563 176.094 -0.062 0.000 1.047 361 V CA 2.333 64.590 62.300 -0.071 0.000 1.035 361 V CB -0.588 31.185 31.823 -0.084 0.000 0.658 361 V HN 0.780 nan 8.190 nan 0.000 0.452 362 E N 0.066 120.200 120.200 -0.109 0.000 2.072 362 E HA -0.180 4.170 4.350 0.000 0.000 0.191 362 E C 2.160 178.732 176.600 -0.047 0.000 0.985 362 E CA 1.244 57.599 56.400 -0.074 0.000 0.801 362 E CB -0.131 29.516 29.700 -0.088 0.000 0.750 362 E HN 0.554 nan 8.360 nan 0.000 0.452 363 L N 0.234 121.339 121.223 -0.196 0.000 2.056 363 L HA -0.110 4.230 4.340 0.000 0.000 0.207 363 L C 2.604 179.474 176.870 0.000 0.000 1.078 363 L CA 1.437 56.179 54.840 -0.164 0.000 0.749 363 L CB -0.349 41.517 42.059 -0.320 0.000 0.901 363 L HN 0.238 nan 8.230 nan 0.000 0.433 364 E N -0.861 119.339 120.200 -0.000 0.000 2.216 364 E HA -0.230 4.120 4.350 0.000 0.000 0.192 364 E C 2.186 178.837 176.600 0.086 0.000 0.988 364 E CA 0.454 56.877 56.400 0.039 0.000 0.834 364 E CB 0.066 29.775 29.700 0.014 0.000 0.772 364 E HN 0.440 nan 8.360 nan 0.000 0.479 365 H N -0.836 118.235 119.070 0.000 0.000 2.357 365 H HA -0.185 4.371 4.556 0.000 0.000 0.301 365 H C 1.839 177.179 175.328 0.021 0.000 1.082 365 H CA 1.744 57.794 56.048 0.003 0.000 1.342 365 H CB -0.049 29.712 29.762 -0.000 0.000 1.389 365 H HN 0.314 nan 8.280 nan 0.000 0.511 366 Y N 1.593 121.885 120.300 -0.013 0.000 2.163 366 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 366 Y C 2.794 178.649 175.900 -0.075 0.000 1.136 366 Y CA 2.012 60.072 58.100 -0.066 0.000 1.147 366 Y CB -0.269 38.175 38.460 -0.026 0.000 0.987 366 Y HN 0.260 nan 8.280 nan 0.000 0.509 367 E N 0.224 120.490 120.200 0.109 0.000 2.085 367 E HA -0.257 4.093 4.350 0.000 0.000 0.194 367 E C 2.022 178.576 176.600 -0.076 0.000 0.994 367 E CA 1.650 58.075 56.400 0.042 0.000 0.801 367 E CB -0.054 29.697 29.700 0.085 0.000 0.743 367 E HN 0.503 nan 8.360 nan 0.000 0.453 368 K N -0.031 120.314 120.400 -0.092 0.000 2.103 368 K HA -0.071 4.249 4.320 0.000 0.000 0.204 368 K C 2.263 178.758 176.600 -0.175 0.000 1.052 368 K CA 0.768 56.989 56.287 -0.109 0.000 0.945 368 K CB 0.020 32.470 32.500 -0.085 0.000 0.722 368 K HN 0.212 nan 8.250 nan 0.000 0.443 369 L N 0.813 121.869 121.223 -0.280 0.000 2.095 369 L HA -0.119 4.221 4.340 0.000 0.000 0.204 369 L C 1.818 178.503 176.870 -0.308 0.000 1.080 369 L CA 1.019 55.670 54.840 -0.315 0.000 0.759 369 L CB -0.039 41.768 42.059 -0.420 0.000 0.914 369 L HN 0.130 nan 8.230 nan 0.000 0.439 370 E N -0.763 119.184 120.200 -0.421 0.000 2.476 370 E HA 0.118 4.468 4.350 0.000 0.000 0.199 370 E C 1.564 178.043 176.600 -0.201 0.000 1.021 370 E CA 0.790 56.965 56.400 -0.374 0.000 0.907 370 E CB 0.811 30.115 29.700 -0.660 0.000 0.974 370 E HN 0.441 nan 8.360 nan 0.000 0.489 371 G N 1.182 109.893 108.800 -0.150 0.000 2.284 371 G HA2 -0.309 3.651 3.960 0.000 0.000 0.247 371 G HA3 -0.309 3.651 3.960 0.000 0.000 0.247 371 G C 0.534 175.428 174.900 -0.009 0.000 1.012 371 G CA 0.554 45.615 45.100 -0.065 0.000 0.618 371 G HN 0.329 nan 8.290 nan 0.000 0.521 372 V N -2.067 117.856 119.914 0.015 0.000 2.914 372 V HA 0.918 5.039 4.120 0.000 0.000 0.314 372 V C -2.286 173.930 176.094 0.202 0.000 1.084 372 V CA -2.143 60.218 62.300 0.102 0.000 0.963 372 V CB 2.250 34.140 31.823 0.111 0.000 1.025 372 V HN 0.187 nan 8.190 nan 0.000 0.432 373 P HA 0.370 nan 4.420 nan 0.000 0.276 373 P C -0.300 177.124 177.300 0.207 0.000 1.252 373 P CA -0.499 62.738 63.100 0.228 0.000 0.802 373 P CB 1.073 32.872 31.700 0.165 0.000 1.035 374 L N 0.623 121.850 121.223 0.006 0.000 2.473 374 L HA 0.120 4.460 4.340 0.000 0.000 0.268 374 L C 1.596 178.439 176.870 -0.045 0.000 1.215 374 L CA 0.057 54.755 54.840 -0.237 0.000 0.823 374 L CB -0.034 41.740 42.059 -0.475 0.000 1.099 374 L HN 0.511 nan 8.230 nan 0.000 0.483 375 T N -1.701 112.828 114.554 -0.040 0.000 2.813 375 T HA 0.032 4.382 4.350 0.000 0.000 0.297 375 T C 0.936 175.644 174.700 0.013 0.000 1.036 375 T CA -0.307 61.831 62.100 0.064 0.000 1.044 375 T CB 0.444 69.338 68.868 0.043 0.000 0.993 375 T HN 0.418 nan 8.240 nan 0.000 0.535 376 F N 1.596 121.544 119.950 -0.004 0.000 2.120 376 F HA -0.041 4.486 4.527 0.000 0.000 0.300 376 F C 2.636 178.395 175.800 -0.068 0.000 1.095 376 F CA 1.877 59.862 58.000 -0.025 0.000 1.249 376 F CB -0.986 37.996 39.000 -0.029 0.000 0.995 376 F HN 0.773 nan 8.300 nan 0.000 0.480 377 A N -0.173 122.594 122.820 -0.089 0.000 1.972 377 A HA -0.061 4.259 4.320 0.000 0.000 0.219 377 A C 2.486 179.895 177.584 -0.290 0.000 1.169 377 A CA 1.633 53.554 52.037 -0.193 0.000 0.635 377 A CB -1.704 17.249 19.000 -0.079 0.000 0.810 377 A HN 0.484 nan 8.150 nan 0.000 0.446 378 G N -0.449 108.206 108.800 -0.240 0.000 2.403 378 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 378 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 378 G C 1.653 176.384 174.900 -0.282 0.000 1.154 378 G CA 0.935 45.881 45.100 -0.256 0.000 0.784 378 G HN 0.568 nan 8.290 nan 0.000 0.538 379 K N -0.066 120.138 120.400 -0.326 0.000 2.057 379 K HA 0.046 4.366 4.320 0.000 0.000 0.207 379 K C 2.384 178.870 176.600 -0.190 0.000 1.049 379 K CA 0.904 57.041 56.287 -0.250 0.000 0.931 379 K CB -0.214 32.085 32.500 -0.337 0.000 0.714 379 K HN 0.324 nan 8.250 nan 0.000 0.440 380 I N 1.265 121.578 120.570 -0.429 0.000 2.252 380 I HA -0.271 3.899 4.170 0.000 0.000 0.245 380 I C 2.233 178.147 176.117 -0.338 0.000 1.102 380 I CA 0.950 62.006 61.300 -0.407 0.000 1.385 380 I CB -0.359 37.246 38.000 -0.659 0.000 1.064 380 I HN 0.183 nan 8.210 nan 0.000 0.414 381 N N 1.085 119.568 118.700 -0.362 0.000 2.104 381 N HA -0.184 4.556 4.740 0.000 0.000 0.190 381 N C 1.977 177.425 175.510 -0.104 0.000 1.024 381 N CA 1.450 54.349 53.050 -0.252 0.000 0.853 381 N CB -0.003 38.359 38.487 -0.210 0.000 1.008 381 N HN 0.089 nan 8.380 nan 0.000 0.424 382 R N -0.098 120.361 120.500 -0.069 0.000 2.092 382 R HA -0.060 4.280 4.340 0.000 0.000 0.231 382 R C 1.970 178.306 176.300 0.060 0.000 1.119 382 R CA 0.526 56.634 56.100 0.013 0.000 0.970 382 R CB -1.013 29.305 30.300 0.031 0.000 0.864 382 R HN 0.309 nan 8.270 nan 0.000 0.440 383 L N 0.895 122.156 121.223 0.062 0.000 2.046 383 L HA -0.053 4.287 4.340 0.000 0.000 0.208 383 L C 2.252 179.103 176.870 -0.032 0.000 1.077 383 L CA 1.912 56.685 54.840 -0.112 0.000 0.747 383 L CB -0.733 41.185 42.059 -0.236 0.000 0.896 383 L HN 0.122 nan 8.230 nan 0.000 0.432 384 A N -0.388 122.503 122.820 0.118 0.000 1.902 384 A HA -0.190 4.130 4.320 0.000 0.000 0.217 384 A C 2.265 179.921 177.584 0.120 0.000 1.181 384 A CA 2.089 54.279 52.037 0.255 0.000 0.623 384 A CB -0.880 18.273 19.000 0.254 0.000 0.818 384 A HN 0.497 nan 8.150 nan 0.000 0.443 385 I N -1.218 119.387 120.570 0.058 0.000 2.286 385 I HA -0.265 3.906 4.170 0.000 0.000 0.248 385 I C 2.714 178.840 176.117 0.015 0.000 1.115 385 I CA 1.468 62.791 61.300 0.039 0.000 1.392 385 I CB -0.194 37.819 38.000 0.022 0.000 1.065 385 I HN 0.386 nan 8.210 nan 0.000 0.418 386 M N -0.130 119.461 119.600 -0.015 0.000 2.156 386 M HA -0.161 4.320 4.480 0.000 0.000 0.264 386 M C 2.290 178.595 176.300 0.008 0.000 1.067 386 M CA 1.508 56.777 55.300 -0.051 0.000 1.131 386 M CB 0.084 32.585 32.600 -0.165 0.000 1.368 386 M HN 0.043 nan 8.290 nan 0.000 0.416 387 V N 0.115 120.027 119.914 -0.004 0.000 2.358 387 V HA -0.249 3.871 4.120 0.000 0.000 0.246 387 V C 2.171 178.263 176.094 -0.004 0.000 1.047 387 V CA 1.736 64.008 62.300 -0.048 0.000 1.035 387 V CB -0.723 30.856 31.823 -0.405 0.000 0.658 387 V HN 0.449 nan 8.190 nan 0.000 0.452 388 R N 0.052 120.572 120.500 0.034 0.000 2.148 388 R HA -0.042 4.298 4.340 0.000 0.000 0.223 388 R C 2.364 178.686 176.300 0.037 0.000 1.088 388 R CA 1.131 57.263 56.100 0.054 0.000 0.985 388 R CB -0.545 29.805 30.300 0.083 0.000 0.880 388 R HN 0.590 nan 8.270 nan 0.000 0.451 389 G N 0.736 109.553 108.800 0.028 0.000 2.421 389 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 389 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 389 G C 1.200 176.112 174.900 0.021 0.000 1.143 389 G CA 0.263 45.375 45.100 0.020 0.000 0.784 389 G HN 0.220 nan 8.290 nan 0.000 0.541 390 N N -0.438 118.282 118.700 0.032 0.000 2.376 390 N HA 0.102 4.842 4.740 0.000 0.000 0.177 390 N C 0.504 176.027 175.510 0.022 0.000 1.024 390 N CA 0.199 53.272 53.050 0.037 0.000 0.893 390 N CB 0.260 38.794 38.487 0.079 0.000 0.980 390 N HN 0.189 nan 8.380 nan 0.000 0.439 402 P HA 0.405 nan 4.420 nan 0.000 0.276 402 P C -1.249 176.122 177.300 0.119 0.000 1.252 402 P CA -0.549 62.441 63.100 -0.182 0.000 0.802 402 P CB 2.259 33.708 31.700 -0.418 0.000 1.035 403 L N 1.973 123.260 121.223 0.107 0.000 2.349 403 L HA 0.511 4.851 4.340 0.000 0.000 0.278 403 L C -1.151 175.823 176.870 0.174 0.000 0.996 403 L CA -0.861 54.075 54.840 0.160 0.000 0.825 403 L CB 1.242 43.370 42.059 0.114 0.000 1.243 403 L HN 0.208 nan 8.230 nan 0.000 0.412 404 L N 5.038 126.391 121.223 0.217 0.000 2.329 404 L HA 0.951 5.291 4.340 0.000 0.000 0.279 404 L C -0.680 176.337 176.870 0.244 0.000 1.014 404 L CA -0.043 54.938 54.840 0.235 0.000 0.814 404 L CB 1.658 43.870 42.059 0.256 0.000 1.257 404 L HN 0.774 nan 8.230 nan 0.000 0.424 405 A N 3.114 126.084 122.820 0.251 0.000 2.355 405 A HA 0.954 5.274 4.320 0.000 0.000 0.317 405 A C -0.365 177.391 177.584 0.287 0.000 1.094 405 A CA 0.127 52.301 52.037 0.228 0.000 0.764 405 A CB 1.387 20.497 19.000 0.184 0.000 1.230 405 A HN 0.991 nan 8.150 nan 0.000 0.448 406 G N -0.624 108.319 108.800 0.238 0.000 2.649 406 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 406 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 406 G C -2.143 172.793 174.900 0.059 0.000 1.426 406 G CA -0.421 44.843 45.100 0.274 0.000 0.794 406 G HN 0.960 nan 8.290 nan 0.000 0.483 407 Y N 0.786 121.082 120.300 -0.008 0.000 2.338 407 Y HA 0.519 5.069 4.550 0.000 0.000 0.333 407 Y C -1.030 174.728 175.900 -0.236 0.000 0.968 407 Y CA -0.904 57.127 58.100 -0.115 0.000 1.123 407 Y CB 2.228 40.728 38.460 0.066 0.000 1.165 407 Y HN 0.445 nan 8.280 nan 0.000 0.452 408 D N 5.724 125.711 120.400 -0.688 0.000 2.380 408 D HA 0.069 4.709 4.640 0.000 0.000 0.230 408 D C 0.633 176.633 176.300 -0.500 0.000 1.154 408 D CA 0.157 53.866 54.000 -0.485 0.000 0.859 408 D CB 0.994 41.529 40.800 -0.443 0.000 1.045 408 D HN 0.765 nan 8.370 nan 0.000 0.495 409 I N 3.494 123.807 120.570 -0.428 0.000 3.001 409 I HA -0.115 4.055 4.170 0.000 0.000 0.268 409 I C 1.030 176.932 176.117 -0.358 0.000 1.267 409 I CA 1.218 62.271 61.300 -0.412 0.000 1.472 409 I CB -0.139 37.422 38.000 -0.731 0.000 1.089 409 I HN 0.464 nan 8.210 nan 0.000 0.468 410 H N -0.359 118.638 119.070 -0.121 0.000 2.549 410 H HA 0.506 5.062 4.556 0.000 0.000 0.279 410 H C 0.929 176.204 175.328 -0.088 0.000 1.018 410 H CA 0.029 56.032 56.048 -0.075 0.000 1.175 410 H CB 0.156 29.894 29.762 -0.041 0.000 1.485 410 H HN 0.284 nan 8.280 nan 0.000 0.543 411 A N 0.855 123.634 122.820 -0.068 0.000 2.371 411 A HA 0.168 4.489 4.320 0.000 0.000 0.257 411 A C 1.612 179.158 177.584 -0.064 0.000 1.089 411 A CA 0.121 52.101 52.037 -0.095 0.000 0.794 411 A CB 0.381 19.256 19.000 -0.208 0.000 1.029 411 A HN 0.476 nan 8.150 nan 0.000 0.488 412 S N 0.782 116.454 115.700 -0.046 0.000 2.356 412 S HA -0.130 4.341 4.470 0.000 0.000 0.223 412 S C 0.553 175.134 174.600 -0.033 0.000 1.032 412 S CA 1.453 59.636 58.200 -0.028 0.000 1.005 412 S CB -0.343 62.844 63.200 -0.021 0.000 0.867 412 S HN 0.778 nan 8.310 nan 0.000 0.449 413 D N 2.367 122.734 120.400 -0.054 0.000 2.373 413 D HA 0.443 5.083 4.640 0.000 0.000 0.227 413 D C -2.179 174.078 176.300 -0.073 0.000 1.091 413 D CA -2.648 51.324 54.000 -0.047 0.000 0.840 413 D CB 1.669 42.443 40.800 -0.042 0.000 1.060 413 D HN -0.025 nan 8.370 nan 0.000 0.502 414 P HA -0.069 nan 4.420 nan 0.000 0.226 414 P C 0.952 178.272 177.300 0.032 0.000 1.153 414 P CA 0.603 63.712 63.100 0.015 0.000 0.777 414 P CB 0.431 32.186 31.700 0.092 0.000 0.794 415 Q N -0.202 119.601 119.800 0.005 0.000 2.311 415 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 415 Q C 1.267 177.245 176.000 -0.036 0.000 0.954 415 Q CA 1.180 56.989 55.803 0.010 0.000 0.885 415 Q CB -0.379 28.369 28.738 0.017 0.000 0.963 415 Q HN 0.196 nan 8.270 nan 0.000 0.471 416 S N -2.214 113.436 115.700 -0.083 0.000 2.741 416 S HA 0.486 4.956 4.470 0.000 0.000 0.247 416 S C 1.027 175.496 174.600 -0.219 0.000 1.050 416 S CA 0.030 58.162 58.200 -0.113 0.000 1.025 416 S CB 0.882 64.039 63.200 -0.072 0.000 0.897 416 S HN 0.241 nan 8.310 nan 0.000 0.508 417 A N 1.145 123.752 122.820 -0.354 0.000 2.206 417 A HA 0.524 4.844 4.320 0.000 0.000 0.211 417 A C 1.338 178.503 177.584 -0.697 0.000 1.158 417 A CA 0.319 51.966 52.037 -0.650 0.000 0.761 417 A CB -0.855 17.480 19.000 -1.108 0.000 0.801 417 A HN 0.712 nan 8.150 nan 0.000 0.473 418 G N 0.153 108.707 108.800 -0.410 0.000 2.441 418 G HA2 0.457 4.417 3.960 0.000 0.000 0.243 418 G HA3 0.457 4.417 3.960 0.000 0.000 0.243 418 G C -0.118 174.625 174.900 -0.261 0.000 1.281 418 G CA -0.405 44.545 45.100 -0.251 0.000 0.854 418 G HN 0.264 nan 8.290 nan 0.000 0.560 419 R N 1.180 121.524 120.500 -0.261 0.000 2.686 419 R HA 0.498 4.838 4.340 0.000 0.000 0.283 419 R C -1.036 175.249 176.300 -0.025 0.000 0.978 419 R CA -0.776 55.179 56.100 -0.243 0.000 0.897 419 R CB 2.303 32.203 30.300 -0.667 0.000 1.192 419 R HN 0.470 nan 8.270 nan 0.000 0.457 420 I N 1.953 122.545 120.570 0.037 0.000 2.478 420 I HA 0.360 4.530 4.170 0.000 0.000 0.287 420 I C -0.653 175.534 176.117 0.117 0.000 1.042 420 I CA -0.964 60.393 61.300 0.094 0.000 1.067 420 I CB 2.389 40.420 38.000 0.052 0.000 1.233 420 I HN 0.087 nan 8.210 nan 0.000 0.431 421 V N 4.853 124.863 119.914 0.160 0.000 2.540 421 V HA 0.592 4.712 4.120 0.000 0.000 0.302 421 V C -0.059 176.080 176.094 0.075 0.000 1.035 421 V CA -0.467 61.904 62.300 0.118 0.000 0.873 421 V CB 1.883 33.797 31.823 0.152 0.000 0.992 421 V HN 0.854 nan 8.190 nan 0.000 0.428 422 S N 3.649 119.330 115.700 -0.033 0.000 2.677 422 S HA 0.883 5.353 4.470 0.000 0.000 0.304 422 S C -1.150 173.332 174.600 -0.197 0.000 1.108 422 S CA -0.688 57.520 58.200 0.013 0.000 0.944 422 S CB 2.010 65.225 63.200 0.025 0.000 1.127 422 S HN 0.318 nan 8.310 nan 0.000 0.511 423 F N 0.992 120.966 119.950 0.039 0.000 2.540 423 F HA 0.436 4.963 4.527 0.000 0.000 0.317 423 F C 0.052 175.854 175.800 0.003 0.000 1.104 423 F CA -0.685 57.337 58.000 0.038 0.000 0.913 423 F CB 1.826 40.841 39.000 0.026 0.000 1.170 423 F HN 0.782 nan 8.300 nan 0.000 0.450 424 D N 1.323 121.803 120.400 0.133 0.000 2.423 424 D HA 0.438 5.078 4.640 0.000 0.000 0.255 424 D C 1.063 177.414 176.300 0.084 0.000 1.174 424 D CA -0.422 53.619 54.000 0.067 0.000 1.008 424 D CB 0.697 41.500 40.800 0.005 0.000 1.101 424 D HN 0.525 nan 8.370 nan 0.000 0.516 425 A N 0.189 123.034 122.820 0.042 0.000 1.948 425 A HA -0.080 4.240 4.320 0.000 0.000 0.220 425 A C 2.091 179.698 177.584 0.039 0.000 1.177 425 A CA 2.245 54.300 52.037 0.031 0.000 0.636 425 A CB -1.385 17.623 19.000 0.013 0.000 0.815 425 A HN 0.725 nan 8.150 nan 0.000 0.449 426 A N -2.016 120.831 122.820 0.044 0.000 2.238 426 A HA 0.409 4.729 4.320 0.000 0.000 0.208 426 A C 1.763 179.399 177.584 0.086 0.000 1.177 426 A CA 1.181 53.247 52.037 0.048 0.000 0.804 426 A CB -0.961 18.057 19.000 0.029 0.000 0.823 426 A HN 1.976 nan 8.150 nan 0.000 0.482 427 G N -1.831 107.051 108.800 0.137 0.000 2.132 427 G HA2 -0.024 3.936 3.960 0.000 0.000 0.234 427 G HA3 -0.024 3.936 3.960 0.000 0.000 0.234 427 G C 0.541 175.661 174.900 0.367 0.000 0.989 427 G CA 0.134 45.374 45.100 0.233 0.000 0.676 427 G HN 1.392 nan 8.290 nan 0.000 0.522 428 G N 0.406 109.345 108.800 0.231 0.000 2.338 428 G HA2 0.538 4.498 3.960 0.000 0.000 0.298 428 G HA3 0.538 4.498 3.960 0.000 0.000 0.298 428 G C 0.723 175.597 174.900 -0.044 0.000 1.140 428 G CA -0.174 44.991 45.100 0.108 0.000 0.860 428 G HN 0.872 nan 8.290 nan 0.000 0.470 429 W N 2.291 123.406 121.300 -0.308 0.000 2.161 429 W HA 0.550 5.210 4.660 0.000 0.000 0.344 429 W C -0.752 175.535 176.519 -0.387 0.000 1.262 429 W CA -1.041 55.869 57.345 -0.726 0.000 1.270 429 W CB 0.594 29.650 29.460 -0.673 0.000 1.126 429 W HN 0.328 nan 8.180 nan 0.000 0.598 430 N N 2.250 120.829 118.700 -0.202 0.000 2.519 430 N HA 0.298 5.038 4.740 0.000 0.000 0.291 430 N C -1.500 174.010 175.510 0.000 0.000 1.107 430 N CA -0.548 52.389 53.050 -0.189 0.000 0.904 430 N CB 1.612 39.980 38.487 -0.198 0.000 1.500 430 N HN 0.439 nan 8.380 nan 0.000 0.510 431 I N 2.115 122.733 120.570 0.079 0.000 2.416 431 I HA 0.087 4.257 4.170 0.000 0.000 0.288 431 I C 0.491 176.608 176.117 0.001 0.000 1.051 431 I CA -0.287 61.082 61.300 0.115 0.000 1.375 431 I CB 0.756 38.872 38.000 0.194 0.000 1.407 431 I HN 0.182 nan 8.210 nan 0.000 0.516 432 E N 6.904 127.093 120.200 -0.018 0.000 2.152 432 E HA 0.092 4.442 4.350 0.000 0.000 0.285 432 E C 0.320 176.863 176.600 -0.095 0.000 1.043 432 E CA -0.057 56.295 56.400 -0.080 0.000 0.839 432 E CB 1.094 30.732 29.700 -0.104 0.000 1.069 432 E HN 0.442 nan 8.360 nan 0.000 0.399 433 E N 1.893 122.027 120.200 -0.110 0.000 2.472 433 E HA -0.028 4.322 4.350 0.000 0.000 0.196 433 E C 0.622 177.136 176.600 -0.143 0.000 1.033 433 E CA 0.122 56.462 56.400 -0.099 0.000 0.886 433 E CB 0.519 30.175 29.700 -0.072 0.000 0.944 433 E HN 0.415 nan 8.360 nan 0.000 0.492 434 E N 0.042 120.094 120.200 -0.246 0.000 2.347 434 E HA -0.039 4.311 4.350 0.000 0.000 0.196 434 E C 1.385 177.674 176.600 -0.519 0.000 1.008 434 E CA 0.860 57.026 56.400 -0.391 0.000 0.852 434 E CB 0.348 29.695 29.700 -0.589 0.000 0.783 434 E HN 0.390 nan 8.360 nan 0.000 0.505 435 G N 0.659 109.220 108.800 -0.397 0.000 2.254 435 G HA2 -0.257 3.703 3.960 0.000 0.000 0.225 435 G HA3 -0.257 3.703 3.960 0.000 0.000 0.225 435 G C 0.087 174.786 174.900 -0.334 0.000 1.003 435 G CA 0.282 45.188 45.100 -0.323 0.000 0.622 435 G HN 0.316 nan 8.290 nan 0.000 0.507 436 Y N -1.349 118.749 120.300 -0.337 0.000 2.625 436 Y HA 0.891 5.441 4.550 0.000 0.000 0.338 436 Y C -0.632 175.198 175.900 -0.116 0.000 1.123 436 Y CA -1.268 56.705 58.100 -0.213 0.000 1.046 436 Y CB 1.165 39.456 38.460 -0.281 0.000 1.299 436 Y HN 0.433 nan 8.280 nan 0.000 0.464 437 Q N 1.264 121.146 119.800 0.136 0.000 2.578 437 Q HA 0.856 5.197 4.340 0.000 0.000 0.284 437 Q C -2.123 173.953 176.000 0.128 0.000 0.960 437 Q CA -0.232 55.626 55.803 0.090 0.000 0.809 437 Q CB 2.536 31.284 28.738 0.016 0.000 1.462 437 Q HN 1.355 nan 8.270 nan 0.000 0.392 438 A N 0.974 123.853 122.820 0.098 0.000 2.549 438 A HA 0.832 5.152 4.320 0.000 0.000 0.297 438 A C -1.366 176.253 177.584 0.059 0.000 1.061 438 A CA -0.025 52.063 52.037 0.085 0.000 0.690 438 A CB 1.322 20.376 19.000 0.091 0.000 1.287 438 A HN 1.256 nan 8.150 nan 0.000 0.402 439 V N -0.821 119.126 119.914 0.055 0.000 2.962 439 V HA 1.042 5.162 4.120 0.000 0.000 0.313 439 V C 0.289 176.403 176.094 0.034 0.000 1.099 439 V CA 0.117 62.440 62.300 0.039 0.000 0.971 439 V CB 0.935 32.783 31.823 0.041 0.000 1.028 439 V HN 2.894 nan 8.190 nan 0.000 0.430 440 G N 2.499 111.312 108.800 0.022 0.000 2.434 440 G HA2 0.104 4.064 3.960 0.000 0.000 0.671 440 G HA3 0.104 4.064 3.960 0.000 0.000 0.671 440 G C 0.507 175.422 174.900 0.025 0.000 1.280 440 G CA 0.336 45.449 45.100 0.023 0.000 0.975 440 G HN 2.236 nan 8.290 nan 0.000 0.510 441 S N -1.218 114.503 115.700 0.035 0.000 2.474 441 S HA 0.241 4.711 4.470 0.000 0.000 0.235 441 S C 1.924 176.582 174.600 0.097 0.000 0.997 441 S CA 1.808 60.037 58.200 0.049 0.000 0.949 441 S CB 0.153 63.385 63.200 0.052 0.000 0.766 441 S HN 2.143 nan 8.310 nan 0.000 0.517 442 G N 1.067 109.939 108.800 0.120 0.000 3.575 442 G HA2 0.275 4.235 3.960 0.000 0.000 0.273 442 G HA3 0.275 4.235 3.960 0.000 0.000 0.273 442 G C 1.145 176.141 174.900 0.160 0.000 1.053 442 G CA 0.295 45.538 45.100 0.239 0.000 0.803 442 G HN 0.597 nan 8.290 nan 0.000 0.528 443 S N 0.462 116.193 115.700 0.052 0.000 2.382 443 S HA -0.082 4.388 4.470 0.000 0.000 0.228 443 S C 2.131 176.716 174.600 -0.025 0.000 1.027 443 S CA 0.709 58.923 58.200 0.024 0.000 0.991 443 S CB -0.200 63.008 63.200 0.014 0.000 0.823 443 S HN 0.080 nan 8.310 nan 0.000 0.469 444 L N 0.387 121.511 121.223 -0.165 0.000 2.141 444 L HA 0.224 4.564 4.340 0.000 0.000 0.209 444 L C 2.179 178.928 176.870 -0.201 0.000 1.094 444 L CA 1.215 55.905 54.840 -0.249 0.000 0.763 444 L CB -1.403 40.404 42.059 -0.420 0.000 0.908 444 L HN 0.269 nan 8.230 nan 0.000 0.437 445 F N -0.581 119.377 119.950 0.013 0.000 2.206 445 F HA -0.032 4.495 4.527 0.000 0.000 0.298 445 F C 2.439 178.243 175.800 0.007 0.000 1.090 445 F CA 0.846 58.850 58.000 0.007 0.000 1.323 445 F CB -1.235 37.765 39.000 -0.001 0.000 1.028 445 F HN 0.036 nan 8.300 nan 0.000 0.492 446 A N -0.091 122.848 122.820 0.198 0.000 1.897 446 A HA -0.141 4.179 4.320 0.000 0.000 0.215 446 A C 2.249 179.863 177.584 0.048 0.000 1.181 446 A CA 1.337 53.442 52.037 0.113 0.000 0.620 446 A CB -0.547 18.515 19.000 0.103 0.000 0.821 446 A HN 0.274 nan 8.150 nan 0.000 0.443 447 K N -0.176 120.260 120.400 0.060 0.000 2.097 447 K HA -0.047 4.273 4.320 0.000 0.000 0.205 447 K C 2.243 178.855 176.600 0.019 0.000 1.050 447 K CA 1.396 57.728 56.287 0.074 0.000 0.938 447 K CB -0.119 32.465 32.500 0.140 0.000 0.718 447 K HN 0.425 nan 8.250 nan 0.000 0.442 448 S N 0.271 115.994 115.700 0.038 0.000 2.423 448 S HA -0.105 4.365 4.470 0.000 0.000 0.231 448 S C 1.921 176.530 174.600 0.014 0.000 1.014 448 S CA 1.109 59.333 58.200 0.039 0.000 0.965 448 S CB -0.040 63.200 63.200 0.065 0.000 0.785 448 S HN 0.284 nan 8.310 nan 0.000 0.495 449 S N 1.228 116.935 115.700 0.012 0.000 2.371 449 S HA 0.074 4.544 4.470 0.000 0.000 0.224 449 S C 1.885 176.434 174.600 -0.084 0.000 1.029 449 S CA 0.788 58.988 58.200 0.000 0.000 0.978 449 S CB -0.272 62.952 63.200 0.040 0.000 0.833 449 S HN 0.424 nan 8.310 nan 0.000 0.466 450 M N 0.969 120.441 119.600 -0.214 0.000 2.229 450 M HA -0.062 4.418 4.480 0.000 0.000 0.264 450 M C 2.290 178.274 176.300 -0.528 0.000 1.063 450 M CA 1.265 56.295 55.300 -0.450 0.000 1.114 450 M CB -0.284 31.828 32.600 -0.814 0.000 1.387 450 M HN 0.296 nan 8.290 nan 0.000 0.420 451 K N 0.520 120.681 120.400 -0.398 0.000 2.063 451 K HA -0.178 4.142 4.320 0.000 0.000 0.208 451 K C 1.718 178.327 176.600 0.014 0.000 1.048 451 K CA 1.236 57.471 56.287 -0.087 0.000 0.928 451 K CB 0.169 32.700 32.500 0.052 0.000 0.713 451 K HN 0.146 nan 8.250 nan 0.000 0.442 452 K N 0.122 120.518 120.400 -0.007 0.000 2.361 452 K HA 0.037 4.357 4.320 0.000 0.000 0.196 452 K C 1.755 178.370 176.600 0.025 0.000 1.039 452 K CA 0.549 56.850 56.287 0.023 0.000 1.001 452 K CB 0.381 32.893 32.500 0.020 0.000 0.795 452 K HN 0.245 nan 8.250 nan 0.000 0.495 453 L N -0.966 120.263 121.223 0.011 0.000 2.638 453 L HA 0.101 4.441 4.340 0.000 0.000 0.232 453 L C 1.871 178.779 176.870 0.064 0.000 1.099 453 L CA -0.060 54.794 54.840 0.023 0.000 0.883 453 L CB -0.159 41.903 42.059 0.006 0.000 1.136 453 L HN -0.046 nan 8.230 nan 0.000 0.492 454 Y N 1.761 122.023 120.300 -0.063 0.000 2.256 454 Y HA -0.299 4.251 4.550 0.000 0.000 0.288 454 Y C 2.829 178.754 175.900 0.041 0.000 1.155 454 Y CA 1.327 59.427 58.100 -0.001 0.000 1.203 454 Y CB -0.219 38.275 38.460 0.056 0.000 0.980 454 Y HN 0.294 nan 8.280 nan 0.000 0.530 455 S N -0.819 114.877 115.700 -0.007 0.000 2.442 455 S HA -0.248 4.222 4.470 0.000 0.000 0.236 455 S C 1.635 176.175 174.600 -0.101 0.000 1.007 455 S CA 1.391 59.551 58.200 -0.067 0.000 0.965 455 S CB -0.524 62.677 63.200 0.002 0.000 0.773 455 S HN 0.664 nan 8.310 nan 0.000 0.504 456 Q N 0.567 120.319 119.800 -0.082 0.000 2.435 456 Q HA 0.188 4.528 4.340 0.000 0.000 0.207 456 Q C -0.273 175.670 176.000 -0.095 0.000 0.956 456 Q CA 0.203 55.965 55.803 -0.069 0.000 0.917 456 Q CB 0.070 28.784 28.738 -0.039 0.000 0.997 456 Q HN 0.409 nan 8.270 nan 0.000 0.497 457 V N 2.134 121.948 119.914 -0.167 0.000 2.387 457 V HA 0.008 4.128 4.120 0.000 0.000 0.260 457 V C 1.101 177.120 176.094 -0.125 0.000 1.054 457 V CA 0.813 63.022 62.300 -0.151 0.000 0.967 457 V CB 0.642 32.345 31.823 -0.201 0.000 1.036 457 V HN 0.351 nan 8.190 nan 0.000 0.481 458 T N -0.501 114.016 114.554 -0.063 0.000 2.975 458 T HA 0.283 4.633 4.350 0.000 0.000 0.257 458 T C 0.130 174.838 174.700 0.013 0.000 1.003 458 T CA 0.352 62.435 62.100 -0.028 0.000 0.932 458 T CB 0.281 69.129 68.868 -0.033 0.000 1.087 458 T HN 0.699 nan 8.240 nan 0.000 0.512 459 D N -1.048 119.340 120.400 -0.019 0.000 2.851 459 D HA 0.425 5.065 4.640 0.000 0.000 0.339 459 D C 1.276 177.321 176.300 -0.425 0.000 1.347 459 D CA -0.229 53.729 54.000 -0.069 0.000 0.888 459 D CB 0.239 40.995 40.800 -0.073 0.000 1.431 459 D HN -0.050 nan 8.370 nan 0.000 0.509 460 G N -0.806 107.541 108.800 -0.754 0.000 2.408 460 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 460 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 460 G C 1.005 175.602 174.900 -0.505 0.000 1.150 460 G CA 1.230 45.643 45.100 -1.145 0.000 0.776 460 G HN 0.589 nan 8.290 nan 0.000 0.542 461 D N 0.595 120.821 120.400 -0.291 0.000 2.097 461 D HA -0.129 4.511 4.640 0.000 0.000 0.197 461 D C 2.797 179.014 176.300 -0.138 0.000 0.984 461 D CA 1.660 55.556 54.000 -0.173 0.000 0.826 461 D CB -0.010 40.718 40.800 -0.121 0.000 0.973 461 D HN 0.352 nan 8.370 nan 0.000 0.460 462 S N -1.123 114.498 115.700 -0.132 0.000 2.453 462 S HA 0.035 4.505 4.470 0.000 0.000 0.231 462 S C 2.162 176.723 174.600 -0.065 0.000 1.005 462 S CA 0.786 58.934 58.200 -0.086 0.000 0.949 462 S CB -0.366 62.791 63.200 -0.073 0.000 0.774 462 S HN 0.282 nan 8.310 nan 0.000 0.510 463 G N 1.867 110.605 108.800 -0.104 0.000 2.394 463 G HA2 -0.051 3.909 3.960 0.000 0.000 0.215 463 G HA3 -0.051 3.909 3.960 0.000 0.000 0.215 463 G C 1.325 176.234 174.900 0.015 0.000 1.165 463 G CA 0.837 45.930 45.100 -0.012 0.000 0.784 463 G HN 0.473 nan 8.290 nan 0.000 0.535 464 L N 0.523 121.716 121.223 -0.049 0.000 2.093 464 L HA 0.160 4.500 4.340 0.000 0.000 0.208 464 L C 2.704 179.570 176.870 -0.007 0.000 1.085 464 L CA 1.874 56.704 54.840 -0.017 0.000 0.755 464 L CB -0.446 41.581 42.059 -0.053 0.000 0.904 464 L HN 0.232 nan 8.230 nan 0.000 0.435 465 R N -1.170 119.313 120.500 -0.027 0.000 2.081 465 R HA -0.121 4.219 4.340 0.000 0.000 0.235 465 R C 2.053 178.352 176.300 -0.000 0.000 1.131 465 R CA 1.824 57.910 56.100 -0.024 0.000 0.960 465 R CB -0.291 29.984 30.300 -0.041 0.000 0.856 465 R HN 0.327 nan 8.270 nan 0.000 0.436 466 V N 1.033 120.956 119.914 0.015 0.000 2.427 466 V HA -0.186 3.934 4.120 0.000 0.000 0.248 466 V C 2.437 178.562 176.094 0.050 0.000 1.051 466 V CA 1.782 64.102 62.300 0.034 0.000 1.048 466 V CB -0.513 31.345 31.823 0.058 0.000 0.666 466 V HN 0.548 nan 8.190 nan 0.000 0.456 467 A N -0.216 122.643 122.820 0.065 0.000 1.902 467 A HA -0.156 4.164 4.320 0.000 0.000 0.217 467 A C 2.373 180.002 177.584 0.074 0.000 1.181 467 A CA 2.068 54.151 52.037 0.077 0.000 0.623 467 A CB -0.630 18.424 19.000 0.089 0.000 0.818 467 A HN 0.339 nan 8.150 nan 0.000 0.443 468 V N -0.191 119.761 119.914 0.064 0.000 2.427 468 V HA -0.230 3.890 4.120 0.000 0.000 0.248 468 V C 2.459 178.616 176.094 0.105 0.000 1.051 468 V CA 2.218 64.566 62.300 0.080 0.000 1.048 468 V CB -0.635 31.220 31.823 0.053 0.000 0.666 468 V HN 0.745 nan 8.190 nan 0.000 0.456 469 E N 0.065 120.308 120.200 0.071 0.000 2.150 469 E HA -0.167 4.183 4.350 0.000 0.000 0.193 469 E C 2.239 178.917 176.600 0.130 0.000 0.985 469 E CA 1.114 57.565 56.400 0.085 0.000 0.814 469 E CB -0.175 29.540 29.700 0.025 0.000 0.752 469 E HN 0.583 nan 8.360 nan 0.000 0.466 470 A N 0.706 123.580 122.820 0.090 0.000 1.898 470 A HA -0.124 4.196 4.320 0.000 0.000 0.216 470 A C 2.118 179.763 177.584 0.103 0.000 1.181 470 A CA 0.869 52.954 52.037 0.080 0.000 0.620 470 A CB -0.515 18.513 19.000 0.047 0.000 0.819 470 A HN 0.278 nan 8.150 nan 0.000 0.442 471 L N -2.221 119.068 121.223 0.111 0.000 2.093 471 L HA -0.166 4.174 4.340 0.000 0.000 0.208 471 L C 2.549 179.479 176.870 0.101 0.000 1.085 471 L CA 1.525 56.426 54.840 0.101 0.000 0.755 471 L CB -0.525 41.595 42.059 0.101 0.000 0.904 471 L HN 0.597 nan 8.230 nan 0.000 0.435 472 Y N 1.015 121.332 120.300 0.028 0.000 2.145 472 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 472 Y C 2.369 178.266 175.900 -0.005 0.000 1.145 472 Y CA 1.790 59.899 58.100 0.015 0.000 1.148 472 Y CB -0.108 38.363 38.460 0.019 0.000 0.981 472 Y HN 0.208 nan 8.280 nan 0.000 0.507 473 D N -0.133 120.334 120.400 0.112 0.000 2.178 473 D HA -0.145 4.495 4.640 0.000 0.000 0.202 473 D C 2.210 178.470 176.300 -0.067 0.000 0.974 473 D CA 1.237 55.249 54.000 0.021 0.000 0.841 473 D CB -0.327 40.529 40.800 0.093 0.000 0.953 473 D HN 0.497 nan 8.370 nan 0.000 0.478 474 A N 1.142 123.965 122.820 0.005 0.000 1.898 474 A HA -0.027 4.293 4.320 0.000 0.000 0.216 474 A C 2.315 179.842 177.584 -0.094 0.000 1.181 474 A CA 1.949 54.008 52.037 0.038 0.000 0.620 474 A CB -0.496 18.565 19.000 0.100 0.000 0.819 474 A HN 0.232 nan 8.150 nan 0.000 0.442 475 A N -0.485 122.248 122.820 -0.145 0.000 1.968 475 A HA -0.108 4.212 4.320 0.000 0.000 0.217 475 A C 1.810 179.226 177.584 -0.281 0.000 1.169 475 A CA 1.876 53.796 52.037 -0.195 0.000 0.638 475 A CB -0.520 18.357 19.000 -0.205 0.000 0.812 475 A HN 0.458 nan 8.150 nan 0.000 0.446 476 D N -0.264 119.913 120.400 -0.371 0.000 2.219 476 D HA -0.095 4.545 4.640 0.000 0.000 0.205 476 D C 0.984 177.080 176.300 -0.341 0.000 0.970 476 D CA 1.266 55.050 54.000 -0.360 0.000 0.851 476 D CB -0.011 40.578 40.800 -0.351 0.000 0.943 476 D HN 0.452 nan 8.370 nan 0.000 0.488 477 D N -1.011 119.099 120.400 -0.483 0.000 2.441 477 D HA 0.034 4.674 4.640 0.000 0.000 0.210 477 D C -0.427 175.506 176.300 -0.611 0.000 1.102 477 D CA 0.039 53.601 54.000 -0.730 0.000 0.840 477 D CB 0.810 40.739 40.800 -1.451 0.000 0.990 477 D HN 0.174 nan 8.370 nan 0.000 0.505 478 D N 0.066 120.264 120.400 -0.336 0.000 2.542 478 D HA 0.054 4.694 4.640 0.000 0.000 0.252 478 D C 1.225 177.488 176.300 -0.062 0.000 1.222 478 D CA -0.444 53.510 54.000 -0.077 0.000 0.895 478 D CB 1.549 42.420 40.800 0.118 0.000 1.207 478 D HN -0.198 nan 8.370 nan 0.000 0.558 479 S N 2.576 118.249 115.700 -0.044 0.000 2.442 479 S HA -0.147 4.323 4.470 0.000 0.000 0.236 479 S C 1.862 176.448 174.600 -0.024 0.000 1.007 479 S CA 0.746 58.921 58.200 -0.042 0.000 0.965 479 S CB -0.170 63.010 63.200 -0.032 0.000 0.773 479 S HN 0.466 nan 8.310 nan 0.000 0.504 480 A N 0.822 123.640 122.820 -0.003 0.000 2.167 480 A HA 0.270 4.590 4.320 0.000 0.000 0.214 480 A C 1.086 178.671 177.584 0.002 0.000 1.151 480 A CA 0.563 52.602 52.037 0.005 0.000 0.735 480 A CB -0.398 18.613 19.000 0.020 0.000 0.802 480 A HN 0.469 nan 8.150 nan 0.000 0.467 481 T N 0.393 114.943 114.554 -0.005 0.000 2.794 481 T HA 0.523 4.873 4.350 0.000 0.000 0.280 481 T C 0.293 174.971 174.700 -0.037 0.000 0.987 481 T CA 0.044 62.139 62.100 -0.008 0.000 0.993 481 T CB 1.552 70.424 68.868 0.007 0.000 0.939 481 T HN 0.310 nan 8.240 nan 0.000 0.449 482 G N 1.484 110.266 108.800 -0.031 0.000 2.338 482 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 482 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 482 G C 0.409 175.277 174.900 -0.053 0.000 1.140 482 G CA -0.619 44.453 45.100 -0.047 0.000 0.860 482 G HN 0.867 nan 8.290 nan 0.000 0.470 483 G N 1.430 110.181 108.800 -0.082 0.000 2.588 483 G HA2 0.550 4.511 3.960 0.000 0.000 0.281 483 G HA3 0.550 4.511 3.960 0.000 0.000 0.281 483 G C -2.491 172.388 174.900 -0.035 0.000 1.236 483 G CA -1.091 43.964 45.100 -0.074 0.000 0.969 483 G HN 0.504 nan 8.290 nan 0.000 0.504 484 P HA 0.138 nan 4.420 nan 0.000 0.271 484 P C -0.833 176.358 177.300 -0.181 0.000 1.233 484 P CA -0.063 63.002 63.100 -0.059 0.000 0.764 484 P CB 0.841 32.669 31.700 0.213 0.000 0.825 485 D N 3.572 123.754 120.400 -0.363 0.000 2.441 485 D HA 0.066 4.706 4.640 0.000 0.000 0.221 485 D C 0.762 176.858 176.300 -0.339 0.000 1.156 485 D CA -0.196 53.640 54.000 -0.273 0.000 0.896 485 D CB 0.493 41.160 40.800 -0.223 0.000 1.028 485 D HN 0.042 nan 8.370 nan 0.000 0.509 486 L N 3.972 125.100 121.223 -0.158 0.000 2.291 486 L HA -0.078 4.262 4.340 0.000 0.000 0.214 486 L C 2.285 179.138 176.870 -0.028 0.000 1.120 486 L CA 0.742 55.555 54.840 -0.045 0.000 0.799 486 L CB -0.306 41.783 42.059 0.051 0.000 0.925 486 L HN 0.339 nan 8.230 nan 0.000 0.446 487 V N -0.810 119.074 119.914 -0.050 0.000 2.323 487 V HA -0.187 3.933 4.120 0.000 0.000 0.244 487 V C 2.422 178.493 176.094 -0.038 0.000 1.041 487 V CA 1.506 63.788 62.300 -0.031 0.000 1.025 487 V CB -0.412 31.393 31.823 -0.030 0.000 0.656 487 V HN 0.385 nan 8.190 nan 0.000 0.451 488 R N -0.210 120.244 120.500 -0.076 0.000 2.280 488 R HA 0.237 4.577 4.340 0.000 0.000 0.195 488 R C 1.474 177.729 176.300 -0.076 0.000 0.935 488 R CA 0.667 56.725 56.100 -0.069 0.000 1.033 488 R CB 0.221 30.473 30.300 -0.079 0.000 0.964 488 R HN 0.577 nan 8.270 nan 0.000 0.489 489 G N 2.034 110.753 108.800 -0.136 0.000 2.225 489 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 489 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 489 G C -0.077 174.697 174.900 -0.210 0.000 1.060 489 G CA -0.119 44.932 45.100 -0.081 0.000 0.833 489 G HN 0.223 nan 8.290 nan 0.000 0.498 490 I N -0.245 120.019 120.570 -0.510 0.000 2.378 490 I HA 0.684 4.854 4.170 0.000 0.000 0.291 490 I C -0.028 175.668 176.117 -0.701 0.000 0.992 490 I CA -0.941 60.135 61.300 -0.373 0.000 1.154 490 I CB 1.038 38.919 38.000 -0.199 0.000 1.315 490 I HN -0.017 nan 8.210 nan 0.000 0.448 491 F N 5.556 125.513 119.950 0.011 0.000 2.611 491 F HA 0.593 5.120 4.527 0.000 0.000 0.324 491 F C -2.272 173.535 175.800 0.012 0.000 1.061 491 F CA -2.538 55.472 58.000 0.017 0.000 0.954 491 F CB 0.927 39.935 39.000 0.014 0.000 1.301 491 F HN 0.187 nan 8.300 nan 0.000 0.482 492 P HA 0.120 nan 4.420 nan 0.000 0.268 492 P C -0.587 176.772 177.300 0.098 0.000 1.208 492 P CA -0.141 63.030 63.100 0.118 0.000 0.777 492 P CB 0.410 32.181 31.700 0.118 0.000 0.875 493 T N -0.648 113.934 114.554 0.047 0.000 2.922 493 T HA 0.772 5.122 4.350 0.000 0.000 0.285 493 T C -0.433 174.277 174.700 0.017 0.000 1.005 493 T CA -0.728 61.381 62.100 0.016 0.000 1.061 493 T CB 1.260 70.103 68.868 -0.042 0.000 1.007 493 T HN 0.436 nan 8.240 nan 0.000 0.502 494 A N 1.468 124.296 122.820 0.013 0.000 2.572 494 A HA 0.738 5.058 4.320 0.000 0.000 0.295 494 A C -1.154 176.446 177.584 0.026 0.000 1.072 494 A CA -0.826 51.227 52.037 0.028 0.000 0.691 494 A CB 1.870 20.893 19.000 0.038 0.000 1.291 494 A HN 0.879 nan 8.150 nan 0.000 0.404 495 V N 1.992 121.936 119.914 0.050 0.000 2.656 495 V HA 0.564 4.684 4.120 0.000 0.000 0.307 495 V C -0.719 175.433 176.094 0.096 0.000 1.051 495 V CA -0.363 61.973 62.300 0.061 0.000 0.893 495 V CB 1.767 33.632 31.823 0.070 0.000 0.999 495 V HN 0.816 nan 8.190 nan 0.000 0.426 496 I N 5.706 126.332 120.570 0.095 0.000 2.406 496 I HA 0.610 4.780 4.170 0.000 0.000 0.290 496 I C -1.115 175.081 176.117 0.133 0.000 0.999 496 I CA -0.528 60.861 61.300 0.148 0.000 1.124 496 I CB 1.139 39.212 38.000 0.121 0.000 1.289 496 I HN 0.560 nan 8.210 nan 0.000 0.441 497 I N 7.258 127.928 120.570 0.167 0.000 2.436 497 I HA 0.462 4.632 4.170 0.000 0.000 0.289 497 I C -1.032 175.119 176.117 0.055 0.000 1.010 497 I CA -0.516 60.850 61.300 0.110 0.000 1.098 497 I CB 1.555 39.657 38.000 0.170 0.000 1.266 497 I HN 0.552 nan 8.210 nan 0.000 0.434 498 D N 4.768 125.100 120.400 -0.114 0.000 2.904 498 D HA 0.445 5.085 4.640 0.000 0.000 0.290 498 D C 0.861 176.639 176.300 -0.870 0.000 1.180 498 D CA -0.521 53.220 54.000 -0.432 0.000 1.065 498 D CB 0.675 41.402 40.800 -0.121 0.000 1.386 498 D HN 0.346 nan 8.370 nan 0.000 0.599 499 A N -0.648 121.647 122.820 -0.875 0.000 2.070 499 A HA -0.115 4.205 4.320 0.000 0.000 0.220 499 A C 1.186 178.730 177.584 -0.066 0.000 1.159 499 A CA 1.531 53.251 52.037 -0.528 0.000 0.656 499 A CB -0.724 18.152 19.000 -0.207 0.000 0.800 499 A HN 0.512 nan 8.150 nan 0.000 0.453 500 D N -0.789 119.558 120.400 -0.088 0.000 2.340 500 D HA 0.345 4.985 4.640 0.000 0.000 0.220 500 D C 1.072 177.301 176.300 -0.119 0.000 1.039 500 D CA 1.199 55.173 54.000 -0.042 0.000 0.866 500 D CB 0.240 41.014 40.800 -0.044 0.000 0.913 500 D HN 0.591 nan 8.370 nan 0.000 0.523 501 G N 0.547 109.226 108.800 -0.202 0.000 2.525 501 G HA2 0.114 4.074 3.960 0.000 0.000 0.685 501 G HA3 0.114 4.074 3.960 0.000 0.000 0.685 501 G C -0.814 173.945 174.900 -0.236 0.000 1.290 501 G CA -0.497 44.314 45.100 -0.481 0.000 0.915 501 G HN 0.318 nan 8.290 nan 0.000 0.548 502 A N -0.563 122.124 122.820 -0.222 0.000 2.320 502 A HA 0.832 5.153 4.320 0.000 0.000 0.287 502 A C 0.560 178.117 177.584 -0.046 0.000 1.181 502 A CA 0.359 52.356 52.037 -0.067 0.000 0.831 502 A CB 0.430 19.420 19.000 -0.016 0.000 1.102 502 A HN 2.322 nan 8.150 nan 0.000 0.513 503 V N 0.334 120.242 119.914 -0.010 0.000 2.789 503 V HA 0.498 4.618 4.120 0.000 0.000 0.311 503 V C -0.657 175.445 176.094 0.013 0.000 1.073 503 V CA -1.194 61.103 62.300 -0.005 0.000 0.921 503 V CB 1.900 33.715 31.823 -0.012 0.000 1.009 503 V HN 0.743 nan 8.190 nan 0.000 0.426 504 D N 2.281 122.686 120.400 0.010 0.000 2.390 504 D HA 0.306 4.946 4.640 0.000 0.000 0.249 504 D C -0.074 176.229 176.300 0.004 0.000 1.144 504 D CA 0.163 54.168 54.000 0.008 0.000 0.880 504 D CB 2.198 43.001 40.800 0.005 0.000 1.182 504 D HN 0.494 nan 8.370 nan 0.000 0.451 505 V N 4.847 124.764 119.914 0.005 0.000 2.555 505 V HA 0.113 4.233 4.120 0.000 0.000 0.286 505 V C -1.818 174.271 176.094 -0.008 0.000 1.044 505 V CA -1.274 61.024 62.300 -0.003 0.000 1.026 505 V CB 0.784 32.607 31.823 -0.001 0.000 0.981 505 V HN 0.403 nan 8.190 nan 0.000 0.480 506 P HA 0.057 nan 4.420 nan 0.000 0.266 506 P C 0.925 178.210 177.300 -0.026 0.000 1.195 506 P CA 0.007 63.096 63.100 -0.018 0.000 0.768 506 P CB 0.620 32.305 31.700 -0.026 0.000 0.838 507 E N 1.805 121.998 120.200 -0.011 0.000 2.130 507 E HA -0.229 4.121 4.350 0.000 0.000 0.196 507 E C 1.555 178.101 176.600 -0.089 0.000 0.998 507 E CA 1.815 58.211 56.400 -0.006 0.000 0.806 507 E CB -0.043 29.686 29.700 0.048 0.000 0.738 507 E HN 0.554 nan 8.360 nan 0.000 0.459 508 S N 0.300 115.951 115.700 -0.082 0.000 2.399 508 S HA -0.197 4.273 4.470 0.000 0.000 0.231 508 S C 1.949 176.456 174.600 -0.155 0.000 1.022 508 S CA 1.172 59.299 58.200 -0.120 0.000 0.983 508 S CB -0.245 62.912 63.200 -0.072 0.000 0.803 508 S HN 0.109 nan 8.310 nan 0.000 0.480 509 R N 1.495 121.922 120.500 -0.120 0.000 2.073 509 R HA 0.273 4.613 4.340 0.000 0.000 0.229 509 R C 2.058 178.268 176.300 -0.150 0.000 1.120 509 R CA 1.406 57.437 56.100 -0.116 0.000 0.967 509 R CB -0.891 29.362 30.300 -0.079 0.000 0.862 509 R HN 0.562 nan 8.270 nan 0.000 0.436 510 I N 0.355 120.831 120.570 -0.157 0.000 2.315 510 I HA -0.175 3.995 4.170 0.000 0.000 0.248 510 I C 2.255 178.152 176.117 -0.366 0.000 1.117 510 I CA 1.243 62.447 61.300 -0.161 0.000 1.404 510 I CB -0.356 37.610 38.000 -0.056 0.000 1.071 510 I HN 0.257 nan 8.210 nan 0.000 0.419 511 A N 0.435 122.853 122.820 -0.669 0.000 1.902 511 A HA -0.217 4.103 4.320 0.000 0.000 0.217 511 A C 2.226 179.465 177.584 -0.574 0.000 1.181 511 A CA 1.619 52.919 52.037 -1.229 0.000 0.623 511 A CB -0.538 17.745 19.000 -1.194 0.000 0.818 511 A HN 0.423 nan 8.150 nan 0.000 0.443 512 E N -0.252 119.747 120.200 -0.335 0.000 2.077 512 E HA -0.159 4.191 4.350 0.000 0.000 0.193 512 E C 1.948 178.454 176.600 -0.156 0.000 0.989 512 E CA 1.258 57.542 56.400 -0.194 0.000 0.800 512 E CB -0.271 29.345 29.700 -0.141 0.000 0.746 512 E HN 0.639 nan 8.360 nan 0.000 0.452 513 L N 0.331 121.461 121.223 -0.155 0.000 2.072 513 L HA -0.119 4.221 4.340 0.000 0.000 0.205 513 L C 2.575 179.388 176.870 -0.096 0.000 1.079 513 L CA 0.874 55.649 54.840 -0.108 0.000 0.752 513 L CB -0.415 41.594 42.059 -0.084 0.000 0.906 513 L HN 0.129 nan 8.230 nan 0.000 0.436 514 A N 0.219 122.984 122.820 -0.093 0.000 1.902 514 A HA -0.201 4.119 4.320 0.000 0.000 0.217 514 A C 2.396 179.970 177.584 -0.017 0.000 1.181 514 A CA 1.486 53.525 52.037 0.003 0.000 0.623 514 A CB -0.455 18.661 19.000 0.193 0.000 0.818 514 A HN 0.314 nan 8.150 nan 0.000 0.443 515 R N -0.672 119.804 120.500 -0.040 0.000 2.092 515 R HA -0.024 4.316 4.340 0.000 0.000 0.231 515 R C 2.430 178.695 176.300 -0.058 0.000 1.119 515 R CA 1.082 57.168 56.100 -0.023 0.000 0.970 515 R CB -0.381 29.901 30.300 -0.030 0.000 0.864 515 R HN 0.516 nan 8.270 nan 0.000 0.440 516 A N 1.022 123.794 122.820 -0.080 0.000 1.930 516 A HA -0.099 4.221 4.320 0.000 0.000 0.217 516 A C 2.091 179.609 177.584 -0.110 0.000 1.175 516 A CA 1.033 53.020 52.037 -0.082 0.000 0.627 516 A CB -0.327 18.626 19.000 -0.078 0.000 0.815 516 A HN 0.149 nan 8.150 nan 0.000 0.443 517 I N -0.239 120.238 120.570 -0.155 0.000 2.226 517 I HA -0.246 3.924 4.170 0.000 0.000 0.245 517 I C 2.245 178.175 176.117 -0.313 0.000 1.100 517 I CA 1.229 62.379 61.300 -0.250 0.000 1.374 517 I CB -0.249 37.546 38.000 -0.342 0.000 1.057 517 I HN 0.294 nan 8.210 nan 0.000 0.413 518 I N 0.384 120.790 120.570 -0.274 0.000 2.226 518 I HA -0.275 3.895 4.170 0.000 0.000 0.245 518 I C 2.354 178.419 176.117 -0.087 0.000 1.100 518 I CA 1.518 62.710 61.300 -0.180 0.000 1.374 518 I CB -0.384 37.586 38.000 -0.050 0.000 1.057 518 I HN 0.247 nan 8.210 nan 0.000 0.413 519 E N 0.002 120.160 120.200 -0.070 0.000 2.150 519 E HA -0.194 4.156 4.350 0.000 0.000 0.193 519 E C 2.258 178.830 176.600 -0.047 0.000 0.985 519 E CA 1.327 57.701 56.400 -0.043 0.000 0.814 519 E CB -0.053 29.625 29.700 -0.037 0.000 0.752 519 E HN 0.337 nan 8.360 nan 0.000 0.466 520 S N 0.406 116.065 115.700 -0.069 0.000 2.387 520 S HA -0.084 4.386 4.470 0.000 0.000 0.226 520 S C 1.853 176.422 174.600 -0.051 0.000 1.026 520 S CA 0.672 58.836 58.200 -0.061 0.000 0.972 520 S CB 0.081 63.235 63.200 -0.076 0.000 0.814 520 S HN 0.098 nan 8.310 nan 0.000 0.477 521 R N 1.120 121.582 120.500 -0.064 0.000 2.200 521 R HA 0.271 4.611 4.340 0.000 0.000 0.208 521 R C 1.411 177.710 176.300 -0.001 0.000 1.033 521 R CA 0.157 56.241 56.100 -0.026 0.000 1.000 521 R CB -1.017 29.274 30.300 -0.014 0.000 0.906 521 R HN 0.371 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.695 115.700 -0.008 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517