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 3h6i_1_Z DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXXAL 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 0.051 0.000 1.109 302 T CA 0.000 62.131 62.100 0.052 0.000 1.349 302 T CB 0.000 68.908 68.868 0.067 0.000 0.612 303 I N 3.227 123.831 120.570 0.055 0.000 2.465 303 I HA 0.676 4.845 4.170 -0.002 0.000 0.291 303 I C 0.276 176.439 176.117 0.075 0.000 1.014 303 I CA -1.111 60.226 61.300 0.061 0.000 1.093 303 I CB 1.480 39.515 38.000 0.059 0.000 1.267 303 I HN 0.609 nan 8.210 nan 0.000 0.431 304 V N 2.307 122.271 119.914 0.084 0.000 2.815 304 V HA 1.052 5.171 4.120 -0.002 0.000 0.314 304 V C -0.277 175.886 176.094 0.114 0.000 1.064 304 V CA -0.688 61.671 62.300 0.099 0.000 0.952 304 V CB 1.793 33.673 31.823 0.094 0.000 1.020 304 V HN 0.932 nan 8.190 nan 0.000 0.439 305 A N 4.235 127.135 122.820 0.134 0.000 2.455 305 A HA 0.943 5.262 4.320 -0.002 0.000 0.300 305 A C -1.096 176.596 177.584 0.179 0.000 1.040 305 A CA -0.584 51.542 52.037 0.148 0.000 0.697 305 A CB 1.620 20.702 19.000 0.138 0.000 1.265 305 A HN 2.116 nan 8.150 nan 0.000 0.407 306 L N -1.055 120.293 121.223 0.208 0.000 2.424 306 L HA 0.768 5.107 4.340 -0.002 0.000 0.258 306 L C -0.679 176.365 176.870 0.289 0.000 0.995 306 L CA -0.802 54.198 54.840 0.267 0.000 0.821 306 L CB 1.603 43.870 42.059 0.346 0.000 1.383 306 L HN 0.489 nan 8.230 nan 0.000 0.410 307 K N 1.495 122.077 120.400 0.303 0.000 2.156 307 K HA 0.599 4.917 4.320 -0.002 0.000 0.271 307 K C -1.472 175.330 176.600 0.337 0.000 0.995 307 K CA -0.550 55.874 56.287 0.229 0.000 0.890 307 K CB 1.429 34.015 32.500 0.143 0.000 1.073 307 K HN 0.753 nan 8.250 nan 0.000 0.454 308 Y N -0.237 120.163 120.300 0.167 0.000 2.605 308 Y HA 0.536 5.085 4.550 -0.002 0.000 0.343 308 Y C -2.987 172.964 175.900 0.085 0.000 1.036 308 Y CA -3.673 54.488 58.100 0.102 0.000 1.065 308 Y CB 0.602 39.106 38.460 0.073 0.000 1.288 308 Y HN 0.381 nan 8.280 nan 0.000 0.481 309 P HA 0.215 nan 4.420 nan 0.000 0.266 309 P C 0.635 177.957 177.300 0.037 0.000 1.215 309 P CA 1.887 65.032 63.100 0.075 0.000 0.763 309 P CB 0.731 32.502 31.700 0.117 0.000 0.806 310 G N 2.120 110.891 108.800 -0.049 0.000 2.179 310 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.260 310 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.260 310 G C 0.367 175.188 174.900 -0.131 0.000 0.977 310 G CA -0.205 44.902 45.100 0.011 0.000 0.641 310 G HN 0.955 nan 8.290 nan 0.000 0.533 311 G N -2.454 105.932 108.800 -0.691 0.000 2.548 311 G HA2 0.695 4.654 3.960 -0.002 0.000 0.301 311 G HA3 0.695 4.654 3.960 -0.002 0.000 0.301 311 G C -1.518 172.956 174.900 -0.709 0.000 1.349 311 G CA 0.327 44.953 45.100 -0.791 0.000 0.792 311 G HN 1.460 nan 8.290 nan 0.000 0.481 312 V N -0.959 118.878 119.914 -0.127 0.000 3.007 312 V HA 0.844 4.963 4.120 -0.002 0.000 0.311 312 V C -1.111 175.167 176.094 0.307 0.000 1.120 312 V CA -0.733 61.640 62.300 0.123 0.000 0.980 312 V CB 1.937 33.827 31.823 0.111 0.000 1.033 312 V HN 1.358 nan 8.190 nan 0.000 0.429 313 V N 7.210 127.310 119.914 0.309 0.000 2.735 313 V HA 0.746 4.864 4.120 -0.002 0.000 0.310 313 V C -0.737 175.464 176.094 0.178 0.000 1.061 313 V CA -0.557 61.886 62.300 0.239 0.000 0.913 313 V CB 1.869 33.819 31.823 0.213 0.000 1.005 313 V HN 1.015 nan 8.190 nan 0.000 0.428 314 M N 6.220 125.904 119.600 0.141 0.000 2.327 314 M HA 0.875 5.354 4.480 -0.002 0.000 0.298 314 M C -1.015 175.339 176.300 0.089 0.000 1.065 314 M CA -0.387 54.984 55.300 0.120 0.000 0.916 314 M CB 1.800 34.474 32.600 0.124 0.000 1.630 314 M HN 0.914 nan 8.290 nan 0.000 0.442 315 A N 3.017 125.886 122.820 0.082 0.000 2.475 315 A HA 0.953 5.271 4.320 -0.002 0.000 0.301 315 A C -0.789 176.829 177.584 0.057 0.000 1.059 315 A CA -0.533 51.542 52.037 0.063 0.000 0.710 315 A CB 1.836 20.877 19.000 0.068 0.000 1.288 315 A HN 0.940 nan 8.150 nan 0.000 0.408 316 G N 1.020 109.843 108.800 0.040 0.000 2.571 316 G HA2 0.563 4.522 3.960 -0.002 0.000 0.304 316 G HA3 0.563 4.522 3.960 -0.002 0.000 0.304 316 G C -0.751 174.169 174.900 0.033 0.000 1.314 316 G CA -0.333 44.788 45.100 0.035 0.000 0.975 316 G HN 0.877 nan 8.290 nan 0.000 0.485 317 D N 0.055 120.475 120.400 0.033 0.000 2.380 317 D HA 0.170 4.808 4.640 -0.002 0.000 0.254 317 D C 0.192 176.501 176.300 0.014 0.000 1.288 317 D CA -0.454 53.561 54.000 0.026 0.000 1.008 317 D CB 1.172 41.983 40.800 0.019 0.000 1.099 317 D HN 0.236 nan 8.370 nan 0.000 0.537 318 R N -0.858 119.643 120.500 0.002 0.000 2.508 318 R HA 0.169 4.508 4.340 -0.002 0.000 0.300 318 R C 0.631 176.928 176.300 -0.006 0.000 0.970 318 R CA -0.430 55.668 56.100 -0.003 0.000 1.102 318 R CB -0.053 30.238 30.300 -0.014 0.000 1.246 318 R HN 0.477 nan 8.270 nan 0.000 0.539 319 R N 1.551 122.047 120.500 -0.007 0.000 2.500 319 R HA 0.315 4.654 4.340 -0.002 0.000 0.275 319 R C -0.513 175.788 176.300 0.002 0.000 1.051 319 R CA 0.014 56.109 56.100 -0.009 0.000 1.088 319 R CB 0.925 31.214 30.300 -0.017 0.000 1.063 319 R HN 0.084 nan 8.270 nan 0.000 0.511 320 S N 0.743 116.444 115.700 0.001 0.000 2.540 320 S HA 0.523 4.991 4.470 -0.002 0.000 0.275 320 S C -0.960 173.641 174.600 0.001 0.000 1.123 320 S CA -0.732 57.471 58.200 0.006 0.000 0.907 320 S CB 1.973 65.180 63.200 0.013 0.000 1.081 320 S HN 0.722 nan 8.310 nan 0.000 0.476 321 T N -0.577 113.979 114.554 0.003 0.000 2.906 321 T HA 0.652 5.001 4.350 -0.002 0.000 0.295 321 T C -0.994 173.707 174.700 0.002 0.000 1.061 321 T CA -0.668 61.432 62.100 0.000 0.000 1.000 321 T CB 1.836 70.703 68.868 -0.001 0.000 1.103 321 T HN 0.738 nan 8.240 nan 0.000 0.486 322 Q N 1.064 120.865 119.800 0.001 0.000 2.558 322 Q HA 0.501 4.839 4.340 -0.002 0.000 0.252 322 Q C 0.778 176.779 176.000 0.001 0.000 1.015 322 Q CA 0.314 56.118 55.803 0.002 0.000 0.720 322 Q CB 0.220 28.959 28.738 0.002 0.000 1.215 322 Q HN 1.361 nan 8.270 nan 0.000 0.500 323 G N 3.189 111.990 108.800 0.001 0.000 2.536 323 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.280 323 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.280 323 G C 0.503 175.403 174.900 -0.000 0.000 1.152 323 G CA 0.304 45.404 45.100 0.001 0.000 0.970 323 G HN 0.604 nan 8.290 nan 0.000 0.549 324 N N 0.920 119.619 118.700 -0.002 0.000 2.422 324 N HA 0.171 4.910 4.740 -0.002 0.000 0.181 324 N C 1.128 176.634 175.510 -0.007 0.000 1.080 324 N CA 0.510 53.557 53.050 -0.004 0.000 0.893 324 N CB -0.063 38.421 38.487 -0.005 0.000 0.973 324 N HN 0.553 nan 8.380 nan 0.000 0.456 325 M N 0.699 120.295 119.600 -0.005 0.000 2.235 325 M HA 0.252 4.731 4.480 -0.002 0.000 0.351 325 M C 0.078 176.374 176.300 -0.007 0.000 1.178 325 M CA -0.147 55.149 55.300 -0.007 0.000 1.143 325 M CB 1.466 34.063 32.600 -0.005 0.000 1.530 325 M HN -0.199 nan 8.290 nan 0.000 0.461 326 I N 2.313 122.877 120.570 -0.010 0.000 2.347 326 I HA 0.007 4.176 4.170 -0.002 0.000 0.294 326 I C 1.014 177.126 176.117 -0.008 0.000 1.090 326 I CA 0.051 61.344 61.300 -0.012 0.000 1.314 326 I CB 0.739 38.729 38.000 -0.018 0.000 1.423 326 I HN 0.848 nan 8.210 nan 0.000 0.503 327 S N 3.465 119.162 115.700 -0.004 0.000 2.503 327 S HA 0.280 4.748 4.470 -0.002 0.000 0.215 327 S C 0.719 175.320 174.600 0.001 0.000 1.003 327 S CA -0.071 58.128 58.200 -0.001 0.000 0.910 327 S CB 0.520 63.721 63.200 0.002 0.000 0.790 327 S HN 0.666 nan 8.310 nan 0.000 0.514 328 G N 0.126 108.925 108.800 -0.001 0.000 2.746 328 G HA2 0.603 4.562 3.960 -0.002 0.000 0.297 328 G HA3 0.603 4.562 3.960 -0.002 0.000 0.297 328 G C -0.310 174.585 174.900 -0.008 0.000 1.426 328 G CA -0.939 44.161 45.100 0.000 0.000 0.989 328 G HN 0.118 nan 8.290 nan 0.000 0.520 329 R N -0.235 120.258 120.500 -0.011 0.000 2.469 329 R HA 0.171 4.510 4.340 -0.002 0.000 0.250 329 R C 0.091 176.377 176.300 -0.024 0.000 0.909 329 R CA 0.653 56.738 56.100 -0.024 0.000 1.050 329 R CB 0.970 31.250 30.300 -0.033 0.000 1.256 329 R HN 0.653 nan 8.270 nan 0.000 0.550 330 D N -0.618 119.778 120.400 -0.007 0.000 2.740 330 D HA 0.085 4.724 4.640 -0.002 0.000 0.301 330 D C -0.478 175.832 176.300 0.016 0.000 1.408 330 D CA -0.350 53.650 54.000 0.001 0.000 0.808 330 D CB 0.637 41.439 40.800 0.004 0.000 1.128 330 D HN -0.257 nan 8.370 nan 0.000 0.465 331 V N 1.102 121.026 119.914 0.018 0.000 2.529 331 V HA 0.098 4.216 4.120 -0.002 0.000 0.292 331 V C 0.701 176.811 176.094 0.027 0.000 1.028 331 V CA -0.203 62.118 62.300 0.035 0.000 1.074 331 V CB 0.645 32.488 31.823 0.034 0.000 0.958 331 V HN 0.336 nan 8.190 nan 0.000 0.481 332 R N 4.391 124.916 120.500 0.043 0.000 2.207 332 R HA 0.332 4.671 4.340 -0.002 0.000 0.334 332 R C 0.631 176.919 176.300 -0.019 0.000 1.013 332 R CA -0.384 55.690 56.100 -0.044 0.000 0.858 332 R CB 0.536 30.784 30.300 -0.087 0.000 1.094 332 R HN 0.702 nan 8.270 nan 0.000 0.457 333 K N 2.273 122.635 120.400 -0.063 0.000 2.367 333 K HA 0.155 4.474 4.320 -0.002 0.000 0.195 333 K C -0.251 176.349 176.600 0.001 0.000 1.060 333 K CA 0.133 56.438 56.287 0.030 0.000 1.022 333 K CB 1.179 33.702 32.500 0.039 0.000 0.894 333 K HN 0.249 nan 8.250 nan 0.000 0.540 334 V N 1.944 121.740 119.914 -0.197 0.000 2.417 334 V HA 0.331 4.450 4.120 -0.002 0.000 0.291 334 V C -1.139 174.727 176.094 -0.379 0.000 1.024 334 V CA -0.781 61.440 62.300 -0.131 0.000 0.861 334 V CB 0.617 32.406 31.823 -0.057 0.000 0.985 334 V HN 0.052 nan 8.190 nan 0.000 0.436 335 Y N 3.438 123.801 120.300 0.104 0.000 2.477 335 Y HA 0.574 5.123 4.550 -0.002 0.000 0.347 335 Y C 0.198 176.167 175.900 0.115 0.000 0.981 335 Y CA -0.816 57.344 58.100 0.101 0.000 1.033 335 Y CB 1.949 40.473 38.460 0.106 0.000 1.245 335 Y HN 0.464 nan 8.280 nan 0.000 0.455 336 I N 2.555 123.273 120.570 0.246 0.000 2.533 336 I HA 0.032 4.201 4.170 -0.002 0.000 0.284 336 I C 0.811 177.043 176.117 0.192 0.000 1.109 336 I CA 0.477 61.884 61.300 0.179 0.000 1.412 336 I CB 1.010 39.075 38.000 0.110 0.000 1.396 336 I HN 0.852 nan 8.210 nan 0.000 0.543 337 T N -0.018 114.647 114.554 0.185 0.000 2.990 337 T HA 0.166 4.514 4.350 -0.002 0.000 0.250 337 T C 0.015 174.739 174.700 0.039 0.000 1.041 337 T CA -0.186 61.999 62.100 0.141 0.000 1.010 337 T CB 0.042 69.065 68.868 0.259 0.000 1.003 337 T HN 0.739 nan 8.240 nan 0.000 0.499 338 D N -0.346 120.089 120.400 0.058 0.000 2.713 338 D HA 0.161 4.800 4.640 -0.002 0.000 0.306 338 D C -0.585 175.721 176.300 0.009 0.000 1.299 338 D CA -0.535 53.480 54.000 0.026 0.000 0.823 338 D CB 0.368 41.179 40.800 0.018 0.000 1.353 338 D HN -0.240 nan 8.370 nan 0.000 0.447 339 D N -0.868 119.504 120.400 -0.046 0.000 2.182 339 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 339 D C 0.480 176.496 176.300 -0.474 0.000 0.986 339 D CA 1.525 55.360 54.000 -0.274 0.000 0.847 339 D CB -0.121 40.465 40.800 -0.355 0.000 0.942 339 D HN 0.415 nan 8.370 nan 0.000 0.467 340 Y N -0.801 119.558 120.300 0.099 0.000 2.612 340 Y HA 0.199 4.748 4.550 -0.002 0.000 0.250 340 Y C 0.439 176.459 175.900 0.200 0.000 1.175 340 Y CA -0.352 57.834 58.100 0.142 0.000 1.205 340 Y CB 0.769 39.324 38.460 0.159 0.000 1.201 340 Y HN -0.178 nan 8.280 nan 0.000 0.532 341 T N -1.741 112.978 114.554 0.274 0.000 2.883 341 T HA 0.906 5.255 4.350 -0.002 0.000 0.301 341 T C -0.840 174.012 174.700 0.253 0.000 1.158 341 T CA -0.902 61.385 62.100 0.311 0.000 1.007 341 T CB 2.237 71.329 68.868 0.372 0.000 1.186 341 T HN 0.043 nan 8.240 nan 0.000 0.499 342 A N 1.442 124.426 122.820 0.273 0.000 2.520 342 A HA 0.885 5.204 4.320 -0.002 0.000 0.298 342 A C -0.080 177.662 177.584 0.263 0.000 1.051 342 A CA -0.741 51.443 52.037 0.245 0.000 0.690 342 A CB 1.538 20.648 19.000 0.184 0.000 1.281 342 A HN 1.518 nan 8.150 nan 0.000 0.402 343 T N -0.871 113.848 114.554 0.275 0.000 2.885 343 T HA 0.833 5.182 4.350 -0.002 0.000 0.285 343 T C -0.010 174.816 174.700 0.210 0.000 1.019 343 T CA -0.223 62.023 62.100 0.244 0.000 1.010 343 T CB 1.918 70.958 68.868 0.287 0.000 1.022 343 T HN 1.780 nan 8.240 nan 0.000 0.466 344 G N 1.629 110.515 108.800 0.142 0.000 2.707 344 G HA2 0.644 4.603 3.960 -0.002 0.000 0.299 344 G HA3 0.644 4.603 3.960 -0.002 0.000 0.299 344 G C -1.176 173.750 174.900 0.043 0.000 1.442 344 G CA -0.854 44.308 45.100 0.104 0.000 1.009 344 G HN 0.882 nan 8.290 nan 0.000 0.515 345 I N 1.850 122.441 120.570 0.034 0.000 2.436 345 I HA 0.396 4.565 4.170 -0.002 0.000 0.289 345 I C 0.546 176.661 176.117 -0.003 0.000 1.010 345 I CA -1.067 60.209 61.300 -0.039 0.000 1.098 345 I CB 2.357 40.300 38.000 -0.096 0.000 1.266 345 I HN 0.585 nan 8.210 nan 0.000 0.434 346 A N 5.435 128.247 122.820 -0.014 0.000 3.063 346 A HA 0.654 4.973 4.320 -0.002 0.000 0.263 346 A C 0.486 178.068 177.584 -0.003 0.000 1.736 346 A CA 0.038 52.077 52.037 0.004 0.000 1.408 346 A CB -0.766 18.240 19.000 0.010 0.000 1.108 346 A HN 0.955 nan 8.150 nan 0.000 0.621 347 G N -0.425 108.378 108.800 0.005 0.000 2.911 347 G HA2 0.584 4.543 3.960 -0.002 0.000 0.299 347 G HA3 0.584 4.543 3.960 -0.002 0.000 0.299 347 G C 0.014 174.928 174.900 0.025 0.000 1.283 347 G CA 0.224 45.328 45.100 0.006 0.000 0.805 347 G HN 0.703 nan 8.290 nan 0.000 0.548 348 T N -1.621 112.948 114.554 0.026 0.000 2.802 348 T HA 0.445 4.794 4.350 -0.002 0.000 0.305 348 T C 1.866 176.603 174.700 0.060 0.000 1.053 348 T CA 0.846 62.968 62.100 0.036 0.000 1.058 348 T CB 1.217 70.102 68.868 0.029 0.000 0.988 348 T HN 1.426 nan 8.240 nan 0.000 0.539 349 A N 1.591 124.451 122.820 0.067 0.000 1.917 349 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 349 A C 2.656 180.297 177.584 0.095 0.000 1.182 349 A CA 2.216 54.313 52.037 0.100 0.000 0.633 349 A CB -1.573 17.477 19.000 0.083 0.000 0.819 349 A HN 1.275 nan 8.150 nan 0.000 0.448 350 A N -0.898 121.958 122.820 0.060 0.000 1.897 350 A HA 0.074 4.393 4.320 -0.002 0.000 0.215 350 A C 2.226 179.839 177.584 0.048 0.000 1.181 350 A CA 1.611 53.673 52.037 0.041 0.000 0.620 350 A CB -0.860 18.157 19.000 0.029 0.000 0.821 350 A HN 0.398 nan 8.150 nan 0.000 0.443 351 V N -0.042 119.905 119.914 0.055 0.000 2.343 351 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 351 V C 3.038 179.195 176.094 0.105 0.000 1.051 351 V CA 1.901 64.240 62.300 0.066 0.000 1.036 351 V CB -1.165 30.678 31.823 0.033 0.000 0.654 351 V HN 0.605 nan 8.190 nan 0.000 0.451 352 A N -0.600 122.289 122.820 0.115 0.000 1.898 352 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 352 A C 2.452 180.129 177.584 0.155 0.000 1.181 352 A CA 2.066 54.217 52.037 0.190 0.000 0.620 352 A CB -0.699 18.458 19.000 0.261 0.000 0.819 352 A HN 0.333 nan 8.150 nan 0.000 0.442 353 V N -0.214 119.706 119.914 0.010 0.000 2.379 353 V HA -0.124 3.995 4.120 -0.002 0.000 0.245 353 V C 2.355 178.322 176.094 -0.213 0.000 1.044 353 V CA 2.308 64.388 62.300 -0.365 0.000 1.036 353 V CB -0.486 31.142 31.823 -0.325 0.000 0.664 353 V HN 0.533 nan 8.190 nan 0.000 0.453 354 E N -0.386 119.780 120.200 -0.056 0.000 2.072 354 E HA -0.189 4.159 4.350 -0.002 0.000 0.191 354 E C 1.947 178.544 176.600 -0.005 0.000 0.985 354 E CA 1.559 57.941 56.400 -0.030 0.000 0.801 354 E CB -0.452 29.251 29.700 0.005 0.000 0.750 354 E HN 0.701 nan 8.360 nan 0.000 0.452 355 F N 1.538 121.455 119.950 -0.056 0.000 2.102 355 F HA -0.188 4.337 4.527 -0.002 0.000 0.298 355 F C 2.293 178.093 175.800 -0.000 0.000 1.105 355 F CA 1.644 59.622 58.000 -0.038 0.000 1.239 355 F CB -0.233 38.739 39.000 -0.046 0.000 0.991 355 F HN -0.001 nan 8.300 nan 0.000 0.474 356 A N 0.190 123.105 122.820 0.157 0.000 1.933 356 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 356 A C 2.307 179.893 177.584 0.002 0.000 1.175 356 A CA 1.775 53.890 52.037 0.131 0.000 0.628 356 A CB -0.835 18.226 19.000 0.102 0.000 0.814 356 A HN 0.475 nan 8.150 nan 0.000 0.444 357 R N -1.002 119.440 120.500 -0.097 0.000 2.075 357 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 357 R C 2.002 178.244 176.300 -0.095 0.000 1.126 357 R CA 1.526 57.565 56.100 -0.103 0.000 0.963 357 R CB -0.350 29.876 30.300 -0.122 0.000 0.858 357 R HN 0.417 nan 8.270 nan 0.000 0.435 358 L N 0.065 121.210 121.223 -0.130 0.000 2.093 358 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 358 L C 1.918 178.710 176.870 -0.130 0.000 1.085 358 L CA 1.636 56.383 54.840 -0.155 0.000 0.755 358 L CB -0.743 41.189 42.059 -0.213 0.000 0.904 358 L HN 0.216 nan 8.230 nan 0.000 0.435 359 Y N 0.127 120.248 120.300 -0.300 0.000 2.200 359 Y HA -0.095 4.454 4.550 -0.002 0.000 0.290 359 Y C 2.398 178.235 175.900 -0.105 0.000 1.137 359 Y CA 1.303 59.261 58.100 -0.237 0.000 1.163 359 Y CB -0.690 37.628 38.460 -0.237 0.000 0.988 359 Y HN 0.222 nan 8.280 nan 0.000 0.518 360 A N -0.774 121.976 122.820 -0.117 0.000 1.933 360 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 360 A C 2.371 179.881 177.584 -0.124 0.000 1.175 360 A CA 1.991 53.943 52.037 -0.141 0.000 0.628 360 A CB -1.272 17.702 19.000 -0.043 0.000 0.814 360 A HN 0.309 nan 8.150 nan 0.000 0.444 361 V N -0.149 119.707 119.914 -0.097 0.000 2.427 361 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 361 V C 2.511 178.569 176.094 -0.059 0.000 1.051 361 V CA 2.323 64.582 62.300 -0.070 0.000 1.048 361 V CB -0.621 31.153 31.823 -0.082 0.000 0.666 361 V HN 0.806 nan 8.190 nan 0.000 0.456 362 E N 0.218 120.355 120.200 -0.105 0.000 2.072 362 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 362 E C 2.147 178.730 176.600 -0.028 0.000 0.985 362 E CA 1.287 57.647 56.400 -0.066 0.000 0.801 362 E CB -0.165 29.489 29.700 -0.077 0.000 0.750 362 E HN 0.568 nan 8.360 nan 0.000 0.452 363 L N 0.359 121.477 121.223 -0.175 0.000 2.056 363 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 363 L C 2.652 179.530 176.870 0.013 0.000 1.078 363 L CA 1.508 56.263 54.840 -0.142 0.000 0.749 363 L CB -0.391 41.489 42.059 -0.298 0.000 0.901 363 L HN 0.260 nan 8.230 nan 0.000 0.433 364 E N -0.698 119.507 120.200 0.009 0.000 2.208 364 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 364 E C 2.063 178.715 176.600 0.087 0.000 0.988 364 E CA 0.605 57.032 56.400 0.044 0.000 0.828 364 E CB 0.136 29.847 29.700 0.019 0.000 0.763 364 E HN 0.443 nan 8.360 nan 0.000 0.478 365 H N -0.956 118.117 119.070 0.004 0.000 2.357 365 H HA -0.167 4.388 4.556 -0.002 0.000 0.301 365 H C 1.715 177.058 175.328 0.025 0.000 1.082 365 H CA 2.054 58.106 56.048 0.006 0.000 1.342 365 H CB -0.232 29.532 29.762 0.004 0.000 1.389 365 H HN 0.260 nan 8.280 nan 0.000 0.511 366 Y N 1.060 121.368 120.300 0.013 0.000 2.163 366 Y HA -0.147 4.402 4.550 -0.002 0.000 0.288 366 Y C 2.651 178.515 175.900 -0.060 0.000 1.136 366 Y CA 2.001 60.074 58.100 -0.044 0.000 1.147 366 Y CB -0.159 38.295 38.460 -0.010 0.000 0.987 366 Y HN 0.362 nan 8.280 nan 0.000 0.509 367 E N 0.184 120.451 120.200 0.113 0.000 2.118 367 E HA -0.239 4.109 4.350 -0.002 0.000 0.195 367 E C 1.925 178.483 176.600 -0.070 0.000 0.992 367 E CA 1.474 57.902 56.400 0.047 0.000 0.804 367 E CB -0.025 29.728 29.700 0.089 0.000 0.741 367 E HN 0.505 nan 8.360 nan 0.000 0.458 368 K N -0.087 120.258 120.400 -0.092 0.000 2.167 368 K HA -0.028 4.291 4.320 -0.002 0.000 0.203 368 K C 2.223 178.717 176.600 -0.176 0.000 1.052 368 K CA 0.588 56.809 56.287 -0.110 0.000 0.956 368 K CB 0.097 32.545 32.500 -0.087 0.000 0.735 368 K HN 0.190 nan 8.250 nan 0.000 0.451 369 L N 0.802 121.858 121.223 -0.279 0.000 2.095 369 L HA -0.104 4.235 4.340 -0.002 0.000 0.204 369 L C 1.830 178.518 176.870 -0.304 0.000 1.080 369 L CA 0.973 55.626 54.840 -0.312 0.000 0.759 369 L CB 0.004 41.817 42.059 -0.409 0.000 0.914 369 L HN 0.110 nan 8.230 nan 0.000 0.439 370 E N -0.591 119.358 120.200 -0.417 0.000 2.452 370 E HA 0.105 4.454 4.350 -0.002 0.000 0.197 370 E C 1.542 178.021 176.600 -0.202 0.000 1.022 370 E CA 0.782 56.955 56.400 -0.380 0.000 0.890 370 E CB 0.660 29.937 29.700 -0.706 0.000 0.918 370 E HN 0.421 nan 8.360 nan 0.000 0.496 371 G N 0.961 109.670 108.800 -0.151 0.000 2.179 371 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 371 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 371 G C 0.216 175.112 174.900 -0.008 0.000 0.977 371 G CA 0.550 45.611 45.100 -0.064 0.000 0.641 371 G HN 0.281 nan 8.290 nan 0.000 0.533 372 V N 0.455 120.380 119.914 0.018 0.000 3.087 372 V HA 0.766 4.885 4.120 -0.002 0.000 0.306 372 V C -2.381 173.837 176.094 0.206 0.000 1.187 372 V CA -1.727 60.635 62.300 0.103 0.000 0.999 372 V CB 2.470 34.355 31.823 0.103 0.000 1.049 372 V HN 0.036 nan 8.190 nan 0.000 0.431 373 P HA 0.376 nan 4.420 nan 0.000 0.274 373 P C -0.632 176.801 177.300 0.221 0.000 1.246 373 P CA -0.261 62.980 63.100 0.236 0.000 0.795 373 P CB 0.526 32.329 31.700 0.173 0.000 1.006 374 L N 0.337 121.572 121.223 0.020 0.000 2.473 374 L HA 0.175 4.513 4.340 -0.002 0.000 0.268 374 L C 1.308 178.155 176.870 -0.038 0.000 1.215 374 L CA 0.056 54.749 54.840 -0.245 0.000 0.823 374 L CB -0.023 41.743 42.059 -0.487 0.000 1.099 374 L HN 0.485 nan 8.230 nan 0.000 0.483 375 T N -1.998 112.535 114.554 -0.036 0.000 2.788 375 T HA 0.042 4.391 4.350 -0.002 0.000 0.287 375 T C 0.886 175.604 174.700 0.031 0.000 1.007 375 T CA -0.294 61.850 62.100 0.072 0.000 1.005 375 T CB 0.431 69.330 68.868 0.052 0.000 1.012 375 T HN 0.418 nan 8.240 nan 0.000 0.530 376 F N 1.433 121.378 119.950 -0.009 0.000 2.126 376 F HA 0.008 4.533 4.527 -0.002 0.000 0.299 376 F C 2.624 178.380 175.800 -0.073 0.000 1.096 376 F CA 1.719 59.700 58.000 -0.031 0.000 1.255 376 F CB -1.029 37.949 39.000 -0.037 0.000 0.997 376 F HN 0.753 nan 8.300 nan 0.000 0.479 377 A N -0.064 122.680 122.820 -0.126 0.000 1.933 377 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 377 A C 2.481 179.874 177.584 -0.318 0.000 1.175 377 A CA 1.649 53.542 52.037 -0.241 0.000 0.628 377 A CB -1.731 17.204 19.000 -0.108 0.000 0.814 377 A HN 0.488 nan 8.150 nan 0.000 0.444 378 G N -0.531 108.121 108.800 -0.247 0.000 2.421 378 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 378 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 378 G C 1.648 176.379 174.900 -0.281 0.000 1.143 378 G CA 0.914 45.859 45.100 -0.258 0.000 0.784 378 G HN 0.568 nan 8.290 nan 0.000 0.541 379 K N -0.039 120.173 120.400 -0.313 0.000 2.057 379 K HA 0.055 4.374 4.320 -0.002 0.000 0.207 379 K C 2.387 178.871 176.600 -0.193 0.000 1.049 379 K CA 0.882 57.029 56.287 -0.232 0.000 0.931 379 K CB -0.224 32.114 32.500 -0.269 0.000 0.714 379 K HN 0.310 nan 8.250 nan 0.000 0.440 380 I N 1.438 121.737 120.570 -0.450 0.000 2.226 380 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 380 I C 2.251 178.168 176.117 -0.333 0.000 1.100 380 I CA 1.032 62.076 61.300 -0.425 0.000 1.374 380 I CB -0.373 37.203 38.000 -0.706 0.000 1.057 380 I HN 0.202 nan 8.210 nan 0.000 0.413 381 N N 1.056 119.539 118.700 -0.361 0.000 2.120 381 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 381 N C 1.974 177.424 175.510 -0.101 0.000 1.024 381 N CA 1.413 54.313 53.050 -0.250 0.000 0.852 381 N CB -0.000 38.358 38.487 -0.215 0.000 1.003 381 N HN 0.079 nan 8.380 nan 0.000 0.424 382 R N -0.086 120.374 120.500 -0.067 0.000 2.092 382 R HA -0.070 4.269 4.340 -0.002 0.000 0.231 382 R C 1.918 178.256 176.300 0.064 0.000 1.119 382 R CA 0.531 56.641 56.100 0.017 0.000 0.970 382 R CB -0.966 29.356 30.300 0.037 0.000 0.864 382 R HN 0.317 nan 8.270 nan 0.000 0.440 383 L N 0.767 122.026 121.223 0.059 0.000 2.056 383 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 383 L C 2.208 179.052 176.870 -0.044 0.000 1.078 383 L CA 1.854 56.627 54.840 -0.112 0.000 0.749 383 L CB -0.700 41.214 42.059 -0.242 0.000 0.901 383 L HN 0.106 nan 8.230 nan 0.000 0.433 384 A N -0.592 122.297 122.820 0.115 0.000 1.930 384 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 384 A C 2.266 179.924 177.584 0.124 0.000 1.175 384 A CA 1.832 54.028 52.037 0.265 0.000 0.627 384 A CB -0.774 18.413 19.000 0.312 0.000 0.815 384 A HN 0.481 nan 8.150 nan 0.000 0.443 385 I N -0.971 119.635 120.570 0.060 0.000 2.315 385 I HA -0.253 3.915 4.170 -0.002 0.000 0.248 385 I C 2.674 178.802 176.117 0.019 0.000 1.117 385 I CA 1.665 62.990 61.300 0.042 0.000 1.404 385 I CB -0.156 37.858 38.000 0.023 0.000 1.071 385 I HN 0.473 nan 8.210 nan 0.000 0.419 386 M N 0.149 119.744 119.600 -0.009 0.000 2.132 386 M HA -0.153 4.326 4.480 -0.002 0.000 0.263 386 M C 2.191 178.505 176.300 0.023 0.000 1.065 386 M CA 1.640 56.917 55.300 -0.039 0.000 1.122 386 M CB 0.112 32.627 32.600 -0.143 0.000 1.365 386 M HN 0.012 nan 8.290 nan 0.000 0.411 387 V N 0.648 120.567 119.914 0.008 0.000 2.358 387 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 387 V C 2.305 178.404 176.094 0.008 0.000 1.047 387 V CA 1.806 64.086 62.300 -0.033 0.000 1.035 387 V CB -0.793 30.817 31.823 -0.355 0.000 0.658 387 V HN 0.489 nan 8.190 nan 0.000 0.452 388 R N 0.133 120.658 120.500 0.041 0.000 2.148 388 R HA -0.050 4.289 4.340 -0.002 0.000 0.227 388 R C 2.310 178.634 176.300 0.040 0.000 1.103 388 R CA 1.186 57.321 56.100 0.059 0.000 0.983 388 R CB -0.542 29.810 30.300 0.086 0.000 0.874 388 R HN 0.583 nan 8.270 nan 0.000 0.451 389 G N 0.120 108.939 108.800 0.032 0.000 2.572 389 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.216 389 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.216 389 G C 1.039 175.953 174.900 0.022 0.000 1.133 389 G CA 0.208 45.322 45.100 0.023 0.000 0.791 389 G HN 0.238 nan 8.290 nan 0.000 0.538 390 N N -0.176 118.544 118.700 0.033 0.000 2.405 390 N HA 0.157 4.895 4.740 -0.002 0.000 0.175 390 N C 1.938 177.462 175.510 0.025 0.000 1.051 390 N CA 0.119 53.191 53.050 0.038 0.000 0.899 390 N CB 0.089 38.623 38.487 0.077 0.000 1.000 390 N HN 0.215 nan 8.380 nan 0.000 0.451 391 L N -0.574 120.662 121.223 0.021 0.000 2.492 391 L HA 0.278 4.617 4.340 -0.002 0.000 0.223 391 L C 0.869 177.748 176.870 0.016 0.000 1.132 391 L CA -0.074 54.776 54.840 0.016 0.000 0.850 391 L CB -0.222 41.848 42.059 0.019 0.000 0.966 391 L HN 0.085 nan 8.230 nan 0.000 0.454 401 L N 1.713 122.847 121.223 -0.148 0.000 2.295 401 L HA 0.545 4.884 4.340 -0.002 0.000 0.285 401 L C -2.126 174.629 176.870 -0.192 0.000 1.035 401 L CA -1.784 52.954 54.840 -0.169 0.000 0.806 401 L CB 1.604 43.653 42.059 -0.017 0.000 1.214 401 L HN 0.555 nan 8.230 nan 0.000 0.426 402 P HA 0.238 nan 4.420 nan 0.000 0.276 402 P C -1.243 176.113 177.300 0.093 0.000 1.244 402 P CA -0.573 62.390 63.100 -0.227 0.000 0.801 402 P CB 1.919 33.314 31.700 -0.509 0.000 1.006 403 L N 2.301 123.582 121.223 0.097 0.000 2.343 403 L HA 0.465 4.804 4.340 -0.002 0.000 0.278 403 L C -1.018 175.958 176.870 0.176 0.000 0.996 403 L CA -0.845 54.089 54.840 0.158 0.000 0.831 403 L CB 1.064 43.191 42.059 0.115 0.000 1.232 403 L HN 0.213 nan 8.230 nan 0.000 0.413 404 L N 5.091 126.450 121.223 0.226 0.000 2.307 404 L HA 0.915 5.254 4.340 -0.002 0.000 0.284 404 L C -0.482 176.543 176.870 0.258 0.000 1.023 404 L CA 0.007 54.996 54.840 0.249 0.000 0.810 404 L CB 1.477 43.703 42.059 0.277 0.000 1.231 404 L HN 0.746 nan 8.230 nan 0.000 0.423 405 A N 3.380 126.355 122.820 0.258 0.000 2.350 405 A HA 0.946 5.265 4.320 -0.002 0.000 0.324 405 A C -0.199 177.559 177.584 0.290 0.000 1.118 405 A CA 0.139 52.317 52.037 0.235 0.000 0.783 405 A CB 1.264 20.379 19.000 0.192 0.000 1.236 405 A HN 0.962 nan 8.150 nan 0.000 0.457 406 G N -0.755 108.183 108.800 0.230 0.000 2.682 406 G HA2 0.550 4.509 3.960 -0.002 0.000 0.290 406 G HA3 0.550 4.509 3.960 -0.002 0.000 0.290 406 G C -2.120 172.805 174.900 0.041 0.000 1.425 406 G CA -0.410 44.832 45.100 0.238 0.000 0.807 406 G HN 0.962 nan 8.290 nan 0.000 0.482 407 Y N 0.696 120.959 120.300 -0.060 0.000 2.354 407 Y HA 0.488 5.037 4.550 -0.002 0.000 0.330 407 Y C -1.261 174.473 175.900 -0.276 0.000 1.011 407 Y CA -0.929 57.085 58.100 -0.144 0.000 1.099 407 Y CB 2.260 40.755 38.460 0.058 0.000 1.179 407 Y HN 0.481 nan 8.280 nan 0.000 0.442 408 D N 5.727 125.673 120.400 -0.756 0.000 2.380 408 D HA 0.070 4.709 4.640 -0.002 0.000 0.230 408 D C 0.720 176.700 176.300 -0.535 0.000 1.154 408 D CA 0.098 53.773 54.000 -0.541 0.000 0.859 408 D CB 0.956 41.463 40.800 -0.488 0.000 1.045 408 D HN 0.760 nan 8.370 nan 0.000 0.495 409 I N 3.599 123.872 120.570 -0.494 0.000 2.916 409 I HA -0.157 4.012 4.170 -0.002 0.000 0.267 409 I C 1.149 177.061 176.117 -0.342 0.000 1.263 409 I CA 1.409 62.444 61.300 -0.441 0.000 1.471 409 I CB -0.125 37.446 38.000 -0.715 0.000 1.089 409 I HN 0.499 nan 8.210 nan 0.000 0.468 410 H N -0.344 118.645 119.070 -0.135 0.000 2.575 410 H HA 0.459 5.014 4.556 -0.002 0.000 0.267 410 H C 1.152 176.425 175.328 -0.092 0.000 0.966 410 H CA 0.076 56.073 56.048 -0.084 0.000 1.165 410 H CB 0.092 29.824 29.762 -0.050 0.000 1.433 410 H HN 0.314 nan 8.280 nan 0.000 0.544 411 A N 1.004 123.786 122.820 -0.063 0.000 2.462 411 A HA 0.082 4.401 4.320 -0.002 0.000 0.243 411 A C 1.594 179.140 177.584 -0.063 0.000 1.076 411 A CA 0.228 52.212 52.037 -0.089 0.000 0.773 411 A CB 0.242 19.127 19.000 -0.192 0.000 1.010 411 A HN 0.502 nan 8.150 nan 0.000 0.493 412 S N 0.704 116.380 115.700 -0.040 0.000 2.423 412 S HA -0.094 4.375 4.470 -0.002 0.000 0.231 412 S C 0.460 175.043 174.600 -0.029 0.000 1.014 412 S CA 1.264 59.449 58.200 -0.024 0.000 0.965 412 S CB -0.137 63.053 63.200 -0.015 0.000 0.785 412 S HN 0.752 nan 8.310 nan 0.000 0.495 413 D N 2.018 122.388 120.400 -0.050 0.000 2.460 413 D HA 0.423 5.062 4.640 -0.002 0.000 0.232 413 D C -2.116 174.146 176.300 -0.064 0.000 1.079 413 D CA -2.593 51.382 54.000 -0.043 0.000 0.864 413 D CB 1.701 42.476 40.800 -0.041 0.000 1.048 413 D HN -0.064 nan 8.370 nan 0.000 0.523 414 P HA -0.154 nan 4.420 nan 0.000 0.216 414 P C 1.188 178.512 177.300 0.039 0.000 1.150 414 P CA 0.949 64.066 63.100 0.027 0.000 0.837 414 P CB 0.445 32.195 31.700 0.084 0.000 0.786 415 Q N -0.148 119.662 119.800 0.017 0.000 2.226 415 Q HA -0.097 4.242 4.340 -0.002 0.000 0.204 415 Q C 1.336 177.316 176.000 -0.032 0.000 0.975 415 Q CA 1.694 57.505 55.803 0.013 0.000 0.866 415 Q CB -0.575 28.172 28.738 0.015 0.000 0.915 415 Q HN 0.263 nan 8.270 nan 0.000 0.440 416 S N -2.326 113.330 115.700 -0.073 0.000 2.664 416 S HA 0.498 4.966 4.470 -0.002 0.000 0.245 416 S C 1.037 175.515 174.600 -0.204 0.000 1.019 416 S CA 0.019 58.158 58.200 -0.102 0.000 0.996 416 S CB 0.923 64.084 63.200 -0.064 0.000 0.878 416 S HN 0.272 nan 8.310 nan 0.000 0.493 417 A N 1.193 123.814 122.820 -0.332 0.000 2.206 417 A HA 0.523 4.842 4.320 -0.002 0.000 0.211 417 A C 1.341 178.482 177.584 -0.738 0.000 1.158 417 A CA 0.289 51.941 52.037 -0.641 0.000 0.761 417 A CB -0.873 17.512 19.000 -1.026 0.000 0.801 417 A HN 0.692 nan 8.150 nan 0.000 0.473 418 G N 0.105 108.656 108.800 -0.415 0.000 2.441 418 G HA2 0.447 4.406 3.960 -0.002 0.000 0.243 418 G HA3 0.447 4.406 3.960 -0.002 0.000 0.243 418 G C -0.095 174.651 174.900 -0.256 0.000 1.281 418 G CA -0.378 44.582 45.100 -0.233 0.000 0.854 418 G HN 0.273 nan 8.290 nan 0.000 0.560 419 R N 0.943 121.297 120.500 -0.244 0.000 2.686 419 R HA 0.514 4.853 4.340 -0.002 0.000 0.283 419 R C -1.022 175.283 176.300 0.008 0.000 0.978 419 R CA -0.772 55.197 56.100 -0.217 0.000 0.897 419 R CB 2.285 32.196 30.300 -0.649 0.000 1.192 419 R HN 0.476 nan 8.270 nan 0.000 0.457 420 I N 1.836 122.449 120.570 0.072 0.000 2.512 420 I HA 0.357 4.525 4.170 -0.002 0.000 0.287 420 I C -0.729 175.472 176.117 0.140 0.000 1.069 420 I CA -0.962 60.409 61.300 0.118 0.000 1.056 420 I CB 2.438 40.480 38.000 0.070 0.000 1.229 420 I HN 0.082 nan 8.210 nan 0.000 0.429 421 V N 4.830 124.850 119.914 0.176 0.000 2.531 421 V HA 0.558 4.677 4.120 -0.002 0.000 0.301 421 V C -0.008 176.130 176.094 0.075 0.000 1.034 421 V CA -0.457 61.918 62.300 0.125 0.000 0.865 421 V CB 1.922 33.835 31.823 0.150 0.000 0.995 421 V HN 0.863 nan 8.190 nan 0.000 0.424 422 S N 3.742 119.417 115.700 -0.042 0.000 2.726 422 S HA 0.895 5.364 4.470 -0.002 0.000 0.308 422 S C -1.142 173.301 174.600 -0.261 0.000 1.115 422 S CA -0.666 57.533 58.200 -0.002 0.000 0.965 422 S CB 2.006 65.217 63.200 0.018 0.000 1.145 422 S HN 0.305 nan 8.310 nan 0.000 0.532 423 F N 0.987 120.957 119.950 0.033 0.000 2.547 423 F HA 0.422 4.948 4.527 -0.002 0.000 0.316 423 F C -0.111 175.687 175.800 -0.003 0.000 1.121 423 F CA -0.749 57.269 58.000 0.030 0.000 0.911 423 F CB 1.807 40.815 39.000 0.014 0.000 1.179 423 F HN 0.771 nan 8.300 nan 0.000 0.443 424 D N 1.312 121.782 120.400 0.117 0.000 2.423 424 D HA 0.456 5.095 4.640 -0.002 0.000 0.255 424 D C 1.114 177.459 176.300 0.075 0.000 1.174 424 D CA -0.384 53.649 54.000 0.056 0.000 1.008 424 D CB 0.650 41.447 40.800 -0.006 0.000 1.101 424 D HN 0.530 nan 8.370 nan 0.000 0.516 425 A N 0.324 123.165 122.820 0.036 0.000 1.958 425 A HA -0.092 4.226 4.320 -0.002 0.000 0.221 425 A C 2.092 179.697 177.584 0.035 0.000 1.178 425 A CA 2.406 54.459 52.037 0.027 0.000 0.642 425 A CB -1.419 17.586 19.000 0.010 0.000 0.816 425 A HN 0.751 nan 8.150 nan 0.000 0.453 426 A N -1.946 120.896 122.820 0.036 0.000 2.235 426 A HA 0.405 4.724 4.320 -0.002 0.000 0.208 426 A C 1.758 179.388 177.584 0.075 0.000 1.172 426 A CA 1.187 53.248 52.037 0.040 0.000 0.786 426 A CB -1.065 17.948 19.000 0.021 0.000 0.804 426 A HN 2.017 nan 8.150 nan 0.000 0.479 427 G N -1.850 107.023 108.800 0.121 0.000 2.136 427 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.242 427 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.242 427 G C 0.544 175.643 174.900 0.331 0.000 0.989 427 G CA 0.168 45.396 45.100 0.214 0.000 0.682 427 G HN 1.397 nan 8.290 nan 0.000 0.522 428 G N 0.208 109.128 108.800 0.199 0.000 2.356 428 G HA2 0.550 4.509 3.960 -0.002 0.000 0.298 428 G HA3 0.550 4.509 3.960 -0.002 0.000 0.298 428 G C 0.688 175.551 174.900 -0.061 0.000 1.145 428 G CA -0.206 44.945 45.100 0.086 0.000 0.850 428 G HN 0.886 nan 8.290 nan 0.000 0.487 429 W N 1.959 123.081 121.300 -0.296 0.000 2.215 429 W HA 0.571 5.229 4.660 -0.002 0.000 0.342 429 W C -0.820 175.467 176.519 -0.386 0.000 1.237 429 W CA -1.034 55.894 57.345 -0.695 0.000 1.283 429 W CB 0.663 29.735 29.460 -0.646 0.000 1.131 429 W HN 0.297 nan 8.180 nan 0.000 0.606 430 N N 2.421 120.993 118.700 -0.214 0.000 2.542 430 N HA 0.273 5.011 4.740 -0.002 0.000 0.288 430 N C -1.336 174.182 175.510 0.013 0.000 1.115 430 N CA -0.488 52.450 53.050 -0.187 0.000 0.924 430 N CB 1.672 40.036 38.487 -0.204 0.000 1.526 430 N HN 0.385 nan 8.380 nan 0.000 0.515 431 I N 2.406 123.040 120.570 0.106 0.000 2.396 431 I HA 0.073 4.242 4.170 -0.002 0.000 0.289 431 I C 0.548 176.680 176.117 0.024 0.000 1.056 431 I CA -0.324 61.064 61.300 0.147 0.000 1.365 431 I CB 0.687 38.826 38.000 0.231 0.000 1.407 431 I HN 0.180 nan 8.210 nan 0.000 0.509 432 E N 6.693 126.895 120.200 0.004 0.000 2.338 432 E HA 0.115 4.464 4.350 -0.002 0.000 0.272 432 E C 0.121 176.678 176.600 -0.072 0.000 1.029 432 E CA 0.083 56.446 56.400 -0.061 0.000 0.872 432 E CB 1.160 30.814 29.700 -0.077 0.000 1.015 432 E HN 0.552 nan 8.360 nan 0.000 0.417 433 E N 1.304 121.441 120.200 -0.106 0.000 2.539 433 E HA 0.025 4.373 4.350 -0.002 0.000 0.215 433 E C 0.382 176.903 176.600 -0.132 0.000 0.965 433 E CA 0.044 56.388 56.400 -0.093 0.000 1.019 433 E CB 0.498 30.155 29.700 -0.070 0.000 1.059 433 E HN 0.442 nan 8.360 nan 0.000 0.496 434 E N 0.146 120.208 120.200 -0.230 0.000 2.489 434 E HA 0.057 4.406 4.350 -0.002 0.000 0.193 434 E C 1.036 177.360 176.600 -0.461 0.000 1.057 434 E CA 0.369 56.573 56.400 -0.327 0.000 0.866 434 E CB 0.613 30.052 29.700 -0.435 0.000 0.916 434 E HN 0.357 nan 8.360 nan 0.000 0.500 435 G N 1.016 109.606 108.800 -0.349 0.000 2.254 435 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.225 435 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.225 435 G C -0.111 174.605 174.900 -0.306 0.000 1.003 435 G CA 0.349 45.264 45.100 -0.309 0.000 0.622 435 G HN 0.338 nan 8.290 nan 0.000 0.507 436 Y N -1.554 118.560 120.300 -0.310 0.000 2.624 436 Y HA 0.856 5.405 4.550 -0.002 0.000 0.334 436 Y C -0.763 175.074 175.900 -0.104 0.000 1.155 436 Y CA -1.162 56.825 58.100 -0.188 0.000 1.046 436 Y CB 1.127 39.438 38.460 -0.249 0.000 1.316 436 Y HN 0.417 nan 8.280 nan 0.000 0.457 437 Q N 1.707 121.600 119.800 0.155 0.000 2.534 437 Q HA 0.894 5.233 4.340 -0.002 0.000 0.290 437 Q C -2.067 174.017 176.000 0.138 0.000 0.991 437 Q CA -0.314 55.552 55.803 0.104 0.000 0.783 437 Q CB 2.676 31.431 28.738 0.029 0.000 1.470 437 Q HN 1.322 nan 8.270 nan 0.000 0.406 438 A N 0.980 123.864 122.820 0.105 0.000 2.549 438 A HA 0.817 5.135 4.320 -0.002 0.000 0.297 438 A C -1.357 176.265 177.584 0.063 0.000 1.061 438 A CA -0.035 52.056 52.037 0.090 0.000 0.690 438 A CB 1.291 20.348 19.000 0.094 0.000 1.287 438 A HN 1.200 nan 8.150 nan 0.000 0.402 439 V N -0.849 119.099 119.914 0.057 0.000 2.914 439 V HA 1.044 5.163 4.120 -0.002 0.000 0.314 439 V C 0.308 176.425 176.094 0.037 0.000 1.084 439 V CA 0.070 62.395 62.300 0.041 0.000 0.963 439 V CB 0.947 32.794 31.823 0.041 0.000 1.025 439 V HN 2.894 nan 8.190 nan 0.000 0.432 440 G N 2.276 111.091 108.800 0.026 0.000 2.434 440 G HA2 0.101 4.060 3.960 -0.002 0.000 0.671 440 G HA3 0.101 4.060 3.960 -0.002 0.000 0.671 440 G C 0.510 175.428 174.900 0.031 0.000 1.280 440 G CA 0.343 45.459 45.100 0.026 0.000 0.975 440 G HN 2.239 nan 8.290 nan 0.000 0.510 441 S N -1.278 114.446 115.700 0.040 0.000 2.442 441 S HA 0.195 4.664 4.470 -0.002 0.000 0.236 441 S C 1.980 176.644 174.600 0.106 0.000 1.007 441 S CA 1.917 60.150 58.200 0.055 0.000 0.965 441 S CB 0.069 63.301 63.200 0.054 0.000 0.773 441 S HN 2.159 nan 8.310 nan 0.000 0.504 442 G N 1.021 109.899 108.800 0.129 0.000 3.575 442 G HA2 0.290 4.249 3.960 -0.002 0.000 0.273 442 G HA3 0.290 4.249 3.960 -0.002 0.000 0.273 442 G C 1.156 176.159 174.900 0.170 0.000 1.053 442 G CA 0.298 45.548 45.100 0.251 0.000 0.803 442 G HN 0.604 nan 8.290 nan 0.000 0.528 443 S N 0.426 116.166 115.700 0.066 0.000 2.382 443 S HA -0.091 4.378 4.470 -0.002 0.000 0.228 443 S C 2.166 176.762 174.600 -0.007 0.000 1.027 443 S CA 0.701 58.923 58.200 0.038 0.000 0.991 443 S CB -0.222 62.991 63.200 0.021 0.000 0.823 443 S HN 0.092 nan 8.310 nan 0.000 0.469 444 L N 0.626 121.771 121.223 -0.130 0.000 2.046 444 L HA 0.149 4.488 4.340 -0.002 0.000 0.208 444 L C 2.295 179.051 176.870 -0.190 0.000 1.077 444 L CA 1.457 56.157 54.840 -0.233 0.000 0.747 444 L CB -1.327 40.477 42.059 -0.423 0.000 0.896 444 L HN 0.283 nan 8.230 nan 0.000 0.432 445 F N -0.787 119.171 119.950 0.013 0.000 2.186 445 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 445 F C 2.427 178.232 175.800 0.007 0.000 1.090 445 F CA 0.907 58.912 58.000 0.008 0.000 1.307 445 F CB -1.254 37.746 39.000 -0.000 0.000 1.019 445 F HN 0.052 nan 8.300 nan 0.000 0.489 446 A N 0.166 123.104 122.820 0.197 0.000 1.898 446 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 446 A C 2.258 179.867 177.584 0.041 0.000 1.181 446 A CA 1.495 53.598 52.037 0.109 0.000 0.620 446 A CB -0.581 18.478 19.000 0.098 0.000 0.819 446 A HN 0.293 nan 8.150 nan 0.000 0.442 447 K N -0.153 120.280 120.400 0.056 0.000 2.057 447 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 447 K C 2.253 178.868 176.600 0.026 0.000 1.050 447 K CA 1.478 57.808 56.287 0.073 0.000 0.935 447 K CB -0.169 32.420 32.500 0.148 0.000 0.715 447 K HN 0.414 nan 8.250 nan 0.000 0.439 448 S N 0.413 116.137 115.700 0.039 0.000 2.423 448 S HA -0.107 4.362 4.470 -0.002 0.000 0.231 448 S C 1.952 176.564 174.600 0.020 0.000 1.014 448 S CA 1.193 59.417 58.200 0.041 0.000 0.965 448 S CB -0.035 63.199 63.200 0.057 0.000 0.785 448 S HN 0.326 nan 8.310 nan 0.000 0.495 449 S N 1.400 117.109 115.700 0.014 0.000 2.362 449 S HA 0.078 4.547 4.470 -0.002 0.000 0.221 449 S C 1.895 176.447 174.600 -0.079 0.000 1.032 449 S CA 0.673 58.875 58.200 0.004 0.000 0.973 449 S CB -0.307 62.919 63.200 0.043 0.000 0.849 449 S HN 0.416 nan 8.310 nan 0.000 0.465 450 M N 1.066 120.541 119.600 -0.209 0.000 2.279 450 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 450 M C 2.319 178.327 176.300 -0.487 0.000 1.062 450 M CA 1.342 56.376 55.300 -0.443 0.000 1.099 450 M CB -0.293 31.784 32.600 -0.872 0.000 1.394 450 M HN 0.354 nan 8.290 nan 0.000 0.426 451 K N 0.503 120.712 120.400 -0.318 0.000 2.103 451 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 451 K C 1.637 178.261 176.600 0.039 0.000 1.048 451 K CA 1.180 57.450 56.287 -0.028 0.000 0.930 451 K CB 0.182 32.730 32.500 0.079 0.000 0.716 451 K HN 0.158 nan 8.250 nan 0.000 0.444 452 K N 0.121 120.527 120.400 0.010 0.000 2.400 452 K HA 0.057 4.376 4.320 -0.002 0.000 0.194 452 K C 1.660 178.280 176.600 0.034 0.000 1.033 452 K CA 0.425 56.732 56.287 0.034 0.000 1.021 452 K CB 0.478 32.994 32.500 0.028 0.000 0.808 452 K HN 0.248 nan 8.250 nan 0.000 0.505 453 L N -1.106 120.131 121.223 0.023 0.000 2.672 453 L HA 0.090 4.429 4.340 -0.002 0.000 0.236 453 L C 1.912 178.823 176.870 0.068 0.000 1.092 453 L CA -0.019 54.838 54.840 0.029 0.000 0.887 453 L CB -0.147 41.916 42.059 0.006 0.000 1.168 453 L HN -0.034 nan 8.230 nan 0.000 0.502 454 Y N 1.901 122.168 120.300 -0.054 0.000 2.241 454 Y HA -0.329 4.219 4.550 -0.002 0.000 0.286 454 Y C 2.826 178.754 175.900 0.046 0.000 1.166 454 Y CA 1.527 59.630 58.100 0.005 0.000 1.203 454 Y CB -0.240 38.262 38.460 0.071 0.000 0.977 454 Y HN 0.286 nan 8.280 nan 0.000 0.529 455 S N -0.727 114.972 115.700 -0.002 0.000 2.465 455 S HA -0.254 4.215 4.470 -0.002 0.000 0.241 455 S C 1.563 176.102 174.600 -0.102 0.000 1.000 455 S CA 1.449 59.611 58.200 -0.062 0.000 0.964 455 S CB -0.535 62.671 63.200 0.011 0.000 0.763 455 S HN 0.692 nan 8.310 nan 0.000 0.512 456 Q N 0.553 120.300 119.800 -0.088 0.000 2.451 456 Q HA 0.219 4.558 4.340 -0.002 0.000 0.206 456 Q C -0.335 175.600 176.000 -0.108 0.000 0.947 456 Q CA 0.094 55.851 55.803 -0.076 0.000 0.937 456 Q CB 0.159 28.870 28.738 -0.044 0.000 1.025 456 Q HN 0.405 nan 8.270 nan 0.000 0.511 457 V N 2.099 121.895 119.914 -0.196 0.000 2.387 457 V HA 0.014 4.132 4.120 -0.002 0.000 0.260 457 V C 1.133 177.143 176.094 -0.141 0.000 1.054 457 V CA 0.845 63.038 62.300 -0.178 0.000 0.967 457 V CB 0.731 32.401 31.823 -0.255 0.000 1.036 457 V HN 0.360 nan 8.190 nan 0.000 0.481 458 T N -0.533 113.980 114.554 -0.069 0.000 2.958 458 T HA 0.238 4.586 4.350 -0.002 0.000 0.256 458 T C 0.155 174.865 174.700 0.017 0.000 0.983 458 T CA 0.385 62.467 62.100 -0.030 0.000 0.924 458 T CB 0.361 69.208 68.868 -0.035 0.000 1.136 458 T HN 0.688 nan 8.240 nan 0.000 0.506 459 D N -1.059 119.332 120.400 -0.015 0.000 2.713 459 D HA 0.382 5.021 4.640 -0.002 0.000 0.306 459 D C 1.348 177.412 176.300 -0.393 0.000 1.299 459 D CA -0.172 53.798 54.000 -0.051 0.000 0.823 459 D CB 0.608 41.376 40.800 -0.053 0.000 1.353 459 D HN -0.011 nan 8.370 nan 0.000 0.447 460 G N -0.237 108.115 108.800 -0.745 0.000 2.513 460 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.219 460 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.219 460 G C 1.037 175.628 174.900 -0.515 0.000 1.160 460 G CA 1.662 46.087 45.100 -1.124 0.000 0.767 460 G HN 0.650 nan 8.290 nan 0.000 0.571 461 D N 0.330 120.556 120.400 -0.289 0.000 2.097 461 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 461 D C 2.826 179.042 176.300 -0.141 0.000 0.984 461 D CA 1.758 55.654 54.000 -0.174 0.000 0.826 461 D CB -0.135 40.593 40.800 -0.119 0.000 0.973 461 D HN 0.368 nan 8.370 nan 0.000 0.460 462 S N -1.044 114.577 115.700 -0.132 0.000 2.447 462 S HA 0.006 4.475 4.470 -0.002 0.000 0.233 462 S C 2.174 176.730 174.600 -0.074 0.000 1.006 462 S CA 0.843 58.989 58.200 -0.089 0.000 0.957 462 S CB -0.554 62.601 63.200 -0.076 0.000 0.773 462 S HN 0.301 nan 8.310 nan 0.000 0.507 463 G N 1.987 110.718 108.800 -0.114 0.000 2.404 463 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.215 463 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.215 463 G C 1.316 176.217 174.900 0.002 0.000 1.174 463 G CA 0.855 45.940 45.100 -0.025 0.000 0.780 463 G HN 0.467 nan 8.290 nan 0.000 0.537 464 L N 0.639 121.826 121.223 -0.060 0.000 2.046 464 L HA 0.076 4.414 4.340 -0.002 0.000 0.208 464 L C 2.619 179.480 176.870 -0.014 0.000 1.077 464 L CA 1.817 56.640 54.840 -0.029 0.000 0.747 464 L CB -0.494 41.527 42.059 -0.063 0.000 0.896 464 L HN 0.125 nan 8.230 nan 0.000 0.432 465 R N -0.765 119.715 120.500 -0.033 0.000 2.075 465 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 465 R C 2.077 178.374 176.300 -0.005 0.000 1.126 465 R CA 1.776 57.859 56.100 -0.028 0.000 0.963 465 R CB -0.372 29.901 30.300 -0.045 0.000 0.858 465 R HN 0.382 nan 8.270 nan 0.000 0.435 466 V N 1.049 120.968 119.914 0.009 0.000 2.427 466 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 466 V C 2.540 178.661 176.094 0.045 0.000 1.051 466 V CA 1.669 63.986 62.300 0.029 0.000 1.048 466 V CB -0.640 31.213 31.823 0.049 0.000 0.666 466 V HN 0.429 nan 8.190 nan 0.000 0.456 467 A N -0.159 122.697 122.820 0.060 0.000 1.902 467 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 467 A C 2.377 180.003 177.584 0.070 0.000 1.181 467 A CA 2.067 54.148 52.037 0.072 0.000 0.623 467 A CB -0.619 18.431 19.000 0.084 0.000 0.818 467 A HN 0.339 nan 8.150 nan 0.000 0.443 468 V N -0.131 119.819 119.914 0.060 0.000 2.358 468 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 468 V C 2.486 178.643 176.094 0.105 0.000 1.047 468 V CA 2.245 64.592 62.300 0.078 0.000 1.035 468 V CB -0.650 31.205 31.823 0.052 0.000 0.658 468 V HN 0.775 nan 8.190 nan 0.000 0.452 469 E N 0.127 120.367 120.200 0.068 0.000 2.150 469 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 469 E C 2.209 178.885 176.600 0.127 0.000 0.985 469 E CA 1.091 57.540 56.400 0.082 0.000 0.814 469 E CB -0.165 29.545 29.700 0.017 0.000 0.752 469 E HN 0.574 nan 8.360 nan 0.000 0.466 470 A N 0.870 123.742 122.820 0.086 0.000 1.898 470 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 470 A C 2.137 179.781 177.584 0.101 0.000 1.181 470 A CA 0.955 53.037 52.037 0.075 0.000 0.620 470 A CB -0.588 18.434 19.000 0.036 0.000 0.819 470 A HN 0.297 nan 8.150 nan 0.000 0.442 471 L N -2.177 119.110 121.223 0.108 0.000 2.131 471 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 471 L C 2.555 179.482 176.870 0.095 0.000 1.092 471 L CA 1.607 56.506 54.840 0.098 0.000 0.759 471 L CB -0.544 41.573 42.059 0.098 0.000 0.903 471 L HN 0.607 nan 8.230 nan 0.000 0.435 472 Y N 0.752 121.067 120.300 0.025 0.000 2.200 472 Y HA -0.249 4.300 4.550 -0.002 0.000 0.290 472 Y C 2.356 178.252 175.900 -0.008 0.000 1.137 472 Y CA 1.607 59.714 58.100 0.012 0.000 1.163 472 Y CB -0.030 38.440 38.460 0.018 0.000 0.988 472 Y HN 0.178 nan 8.280 nan 0.000 0.518 473 D N -0.060 120.417 120.400 0.127 0.000 2.144 473 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 473 D C 2.220 178.484 176.300 -0.059 0.000 0.978 473 D CA 1.215 55.237 54.000 0.038 0.000 0.833 473 D CB -0.270 40.592 40.800 0.104 0.000 0.961 473 D HN 0.488 nan 8.370 nan 0.000 0.470 474 A N 1.220 124.046 122.820 0.010 0.000 1.902 474 A HA -0.072 4.246 4.320 -0.002 0.000 0.217 474 A C 2.321 179.842 177.584 -0.105 0.000 1.181 474 A CA 2.102 54.160 52.037 0.035 0.000 0.623 474 A CB -0.559 18.496 19.000 0.092 0.000 0.818 474 A HN 0.237 nan 8.150 nan 0.000 0.443 475 A N -0.518 122.211 122.820 -0.152 0.000 1.969 475 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 475 A C 1.821 179.229 177.584 -0.293 0.000 1.169 475 A CA 1.911 53.823 52.037 -0.208 0.000 0.635 475 A CB -0.557 18.309 19.000 -0.223 0.000 0.810 475 A HN 0.466 nan 8.150 nan 0.000 0.445 476 D N -0.206 119.969 120.400 -0.376 0.000 2.178 476 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 476 D C 0.915 177.006 176.300 -0.348 0.000 0.980 476 D CA 1.372 55.156 54.000 -0.361 0.000 0.842 476 D CB -0.011 40.596 40.800 -0.322 0.000 0.948 476 D HN 0.399 nan 8.370 nan 0.000 0.472 477 D N -0.975 119.123 120.400 -0.503 0.000 2.423 477 D HA 0.035 4.674 4.640 -0.002 0.000 0.208 477 D C -0.350 175.568 176.300 -0.637 0.000 1.068 477 D CA 0.087 53.629 54.000 -0.763 0.000 0.860 477 D CB 0.484 40.367 40.800 -1.529 0.000 0.992 477 D HN 0.164 nan 8.370 nan 0.000 0.504 478 D N 0.052 120.229 120.400 -0.373 0.000 2.440 478 D HA 0.070 4.709 4.640 -0.002 0.000 0.239 478 D C 1.204 177.457 176.300 -0.079 0.000 1.084 478 D CA -0.372 53.568 54.000 -0.100 0.000 0.843 478 D CB 1.356 42.203 40.800 0.078 0.000 1.097 478 D HN -0.191 nan 8.370 nan 0.000 0.531 479 S N 2.519 118.185 115.700 -0.057 0.000 2.469 479 S HA -0.122 4.347 4.470 -0.002 0.000 0.238 479 S C 1.708 176.288 174.600 -0.032 0.000 0.998 479 S CA 0.705 58.873 58.200 -0.052 0.000 0.957 479 S CB -0.092 63.085 63.200 -0.039 0.000 0.764 479 S HN 0.426 nan 8.310 nan 0.000 0.514 480 A N 0.552 123.366 122.820 -0.010 0.000 2.251 480 A HA 0.348 4.667 4.320 -0.002 0.000 0.209 480 A C 0.920 178.502 177.584 -0.003 0.000 1.187 480 A CA 0.236 52.272 52.037 -0.001 0.000 0.823 480 A CB -0.198 18.812 19.000 0.016 0.000 0.846 480 A HN 0.454 nan 8.150 nan 0.000 0.486 481 T N 0.308 114.854 114.554 -0.013 0.000 2.824 481 T HA 0.532 4.881 4.350 -0.002 0.000 0.280 481 T C 0.265 174.939 174.700 -0.045 0.000 0.995 481 T CA -0.014 62.077 62.100 -0.015 0.000 1.009 481 T CB 1.587 70.455 68.868 -0.000 0.000 0.955 481 T HN 0.303 nan 8.240 nan 0.000 0.452 482 G N 1.382 110.160 108.800 -0.038 0.000 2.338 482 G HA2 0.555 4.513 3.960 -0.002 0.000 0.298 482 G HA3 0.555 4.513 3.960 -0.002 0.000 0.298 482 G C 0.424 175.285 174.900 -0.065 0.000 1.140 482 G CA -0.613 44.453 45.100 -0.056 0.000 0.860 482 G HN 0.870 nan 8.290 nan 0.000 0.470 483 G N 1.615 110.355 108.800 -0.099 0.000 2.580 483 G HA2 0.530 4.489 3.960 -0.002 0.000 0.278 483 G HA3 0.530 4.489 3.960 -0.002 0.000 0.278 483 G C -2.424 172.443 174.900 -0.056 0.000 1.212 483 G CA -1.040 44.002 45.100 -0.097 0.000 0.939 483 G HN 0.503 nan 8.290 nan 0.000 0.513 484 P HA 0.114 nan 4.420 nan 0.000 0.267 484 P C -0.806 176.370 177.300 -0.208 0.000 1.209 484 P CA 0.096 63.144 63.100 -0.087 0.000 0.763 484 P CB 0.785 32.600 31.700 0.192 0.000 0.816 485 D N 3.425 123.575 120.400 -0.416 0.000 2.443 485 D HA 0.111 4.750 4.640 -0.002 0.000 0.221 485 D C 0.957 177.038 176.300 -0.365 0.000 1.097 485 D CA -0.177 53.645 54.000 -0.297 0.000 0.865 485 D CB 0.530 41.187 40.800 -0.240 0.000 1.034 485 D HN 0.212 nan 8.370 nan 0.000 0.511 486 L N 2.811 123.932 121.223 -0.170 0.000 2.217 486 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 486 L C 2.262 179.116 176.870 -0.026 0.000 1.107 486 L CA 0.324 55.138 54.840 -0.043 0.000 0.783 486 L CB -0.083 42.008 42.059 0.053 0.000 0.919 486 L HN 0.298 nan 8.230 nan 0.000 0.442 487 V N 0.172 120.059 119.914 -0.046 0.000 2.307 487 V HA -0.229 3.889 4.120 -0.002 0.000 0.245 487 V C 2.387 178.461 176.094 -0.034 0.000 1.045 487 V CA 1.784 64.067 62.300 -0.028 0.000 1.024 487 V CB -0.500 31.305 31.823 -0.029 0.000 0.651 487 V HN 0.438 nan 8.190 nan 0.000 0.449 488 R N -0.314 120.144 120.500 -0.070 0.000 2.280 488 R HA 0.272 4.611 4.340 -0.002 0.000 0.195 488 R C 1.438 177.702 176.300 -0.060 0.000 0.935 488 R CA 0.633 56.697 56.100 -0.060 0.000 1.033 488 R CB 0.291 30.548 30.300 -0.071 0.000 0.964 488 R HN 0.562 nan 8.270 nan 0.000 0.489 489 G N 2.074 110.811 108.800 -0.105 0.000 2.256 489 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.272 489 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.272 489 G C -0.097 174.717 174.900 -0.144 0.000 1.076 489 G CA -0.106 44.981 45.100 -0.022 0.000 0.882 489 G HN 0.227 nan 8.290 nan 0.000 0.497 490 I N -0.329 119.957 120.570 -0.474 0.000 2.378 490 I HA 0.690 4.859 4.170 -0.002 0.000 0.291 490 I C -0.023 175.681 176.117 -0.689 0.000 0.992 490 I CA -0.925 60.167 61.300 -0.346 0.000 1.154 490 I CB 1.099 38.987 38.000 -0.187 0.000 1.315 490 I HN 0.006 nan 8.210 nan 0.000 0.448 491 F N 5.518 125.475 119.950 0.011 0.000 2.611 491 F HA 0.570 5.097 4.527 -0.000 0.000 0.324 491 F C -2.270 173.537 175.800 0.011 0.000 1.061 491 F CA -2.448 55.562 58.000 0.017 0.000 0.954 491 F CB 1.095 40.103 39.000 0.014 0.000 1.301 491 F HN 0.177 nan 8.300 nan 0.000 0.482 492 P HA 0.079 nan 4.420 nan 0.000 0.267 492 P C -0.510 176.849 177.300 0.099 0.000 1.201 492 P CA 0.018 63.188 63.100 0.117 0.000 0.775 492 P CB 0.414 32.186 31.700 0.120 0.000 0.854 493 T N -0.688 113.894 114.554 0.046 0.000 2.934 493 T HA 0.802 5.151 4.350 -0.002 0.000 0.283 493 T C -0.522 174.186 174.700 0.014 0.000 1.005 493 T CA -0.762 61.347 62.100 0.016 0.000 1.041 493 T CB 1.436 70.281 68.868 -0.039 0.000 1.042 493 T HN 0.437 nan 8.240 nan 0.000 0.505 494 A N 1.032 123.857 122.820 0.008 0.000 2.574 494 A HA 0.700 5.019 4.320 -0.002 0.000 0.297 494 A C -1.199 176.398 177.584 0.021 0.000 1.062 494 A CA -0.801 51.249 52.037 0.022 0.000 0.686 494 A CB 1.740 20.760 19.000 0.033 0.000 1.285 494 A HN 0.881 nan 8.150 nan 0.000 0.403 495 V N 1.913 121.853 119.914 0.044 0.000 2.604 495 V HA 0.623 4.742 4.120 -0.002 0.000 0.305 495 V C -0.736 175.410 176.094 0.087 0.000 1.043 495 V CA -0.404 61.929 62.300 0.056 0.000 0.888 495 V CB 1.796 33.659 31.823 0.066 0.000 0.995 495 V HN 0.814 nan 8.190 nan 0.000 0.429 496 I N 5.279 125.899 120.570 0.083 0.000 2.436 496 I HA 0.618 4.787 4.170 -0.002 0.000 0.289 496 I C -1.070 175.117 176.117 0.117 0.000 1.010 496 I CA -0.319 61.056 61.300 0.126 0.000 1.098 496 I CB 1.184 39.240 38.000 0.093 0.000 1.266 496 I HN 0.539 nan 8.210 nan 0.000 0.434 497 I N 7.065 127.731 120.570 0.159 0.000 2.466 497 I HA 0.517 4.685 4.170 -0.002 0.000 0.289 497 I C -1.189 174.950 176.117 0.038 0.000 1.026 497 I CA -0.552 60.810 61.300 0.104 0.000 1.078 497 I CB 1.670 39.773 38.000 0.172 0.000 1.249 497 I HN 0.528 nan 8.210 nan 0.000 0.429 498 D N 4.616 124.920 120.400 -0.161 0.000 2.904 498 D HA 0.447 5.086 4.640 -0.002 0.000 0.290 498 D C 0.817 176.557 176.300 -0.934 0.000 1.180 498 D CA -0.506 53.167 54.000 -0.545 0.000 1.065 498 D CB 0.792 41.480 40.800 -0.186 0.000 1.386 498 D HN 0.374 nan 8.370 nan 0.000 0.599 499 A N -0.610 121.658 122.820 -0.921 0.000 2.076 499 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 499 A C 1.195 178.762 177.584 -0.029 0.000 1.160 499 A CA 1.656 53.415 52.037 -0.463 0.000 0.653 499 A CB -0.737 18.161 19.000 -0.170 0.000 0.801 499 A HN 0.507 nan 8.150 nan 0.000 0.455 500 D N -0.936 119.418 120.400 -0.076 0.000 2.340 500 D HA 0.352 4.991 4.640 -0.002 0.000 0.220 500 D C 1.106 177.337 176.300 -0.116 0.000 1.039 500 D CA 1.262 55.242 54.000 -0.034 0.000 0.866 500 D CB 0.239 41.014 40.800 -0.043 0.000 0.913 500 D HN 0.614 nan 8.370 nan 0.000 0.523 501 G N 0.380 109.066 108.800 -0.190 0.000 2.498 501 G HA2 0.135 4.094 3.960 -0.002 0.000 0.651 501 G HA3 0.135 4.094 3.960 -0.002 0.000 0.651 501 G C -0.791 173.967 174.900 -0.235 0.000 1.284 501 G CA -0.490 44.315 45.100 -0.492 0.000 0.950 501 G HN 0.332 nan 8.290 nan 0.000 0.511 502 A N -0.655 122.032 122.820 -0.222 0.000 2.320 502 A HA 0.849 5.167 4.320 -0.002 0.000 0.287 502 A C 0.531 178.086 177.584 -0.048 0.000 1.181 502 A CA 0.344 52.341 52.037 -0.066 0.000 0.831 502 A CB 0.569 19.560 19.000 -0.015 0.000 1.102 502 A HN 2.312 nan 8.150 nan 0.000 0.513 503 V N 0.324 120.230 119.914 -0.012 0.000 2.789 503 V HA 0.489 4.608 4.120 -0.002 0.000 0.311 503 V C -0.712 175.388 176.094 0.009 0.000 1.073 503 V CA -1.227 61.069 62.300 -0.007 0.000 0.921 503 V CB 1.857 33.671 31.823 -0.015 0.000 1.009 503 V HN 0.748 nan 8.190 nan 0.000 0.426 504 D N 2.203 122.607 120.400 0.007 0.000 2.389 504 D HA 0.313 4.952 4.640 -0.002 0.000 0.247 504 D C -0.047 176.253 176.300 0.001 0.000 1.128 504 D CA 0.175 54.179 54.000 0.006 0.000 0.884 504 D CB 2.201 43.003 40.800 0.005 0.000 1.194 504 D HN 0.475 nan 8.370 nan 0.000 0.441 505 V N 4.557 124.472 119.914 0.001 0.000 2.530 505 V HA 0.142 4.260 4.120 -0.002 0.000 0.282 505 V C -1.835 174.252 176.094 -0.012 0.000 1.048 505 V CA -1.278 61.018 62.300 -0.007 0.000 0.997 505 V CB 0.973 32.793 31.823 -0.005 0.000 0.987 505 V HN 0.411 nan 8.190 nan 0.000 0.477 506 P HA 0.096 nan 4.420 nan 0.000 0.271 506 P C 0.886 178.166 177.300 -0.033 0.000 1.216 506 P CA -0.132 62.955 63.100 -0.022 0.000 0.776 506 P CB 0.626 32.308 31.700 -0.029 0.000 0.881 507 E N 2.042 122.231 120.200 -0.019 0.000 2.130 507 E HA -0.247 4.102 4.350 -0.002 0.000 0.196 507 E C 1.525 178.056 176.600 -0.116 0.000 0.998 507 E CA 1.920 58.306 56.400 -0.022 0.000 0.806 507 E CB -0.059 29.663 29.700 0.036 0.000 0.738 507 E HN 0.541 nan 8.360 nan 0.000 0.459 508 S N 0.425 116.064 115.700 -0.102 0.000 2.370 508 S HA -0.233 4.236 4.470 -0.002 0.000 0.226 508 S C 2.039 176.534 174.600 -0.175 0.000 1.033 508 S CA 1.279 59.396 58.200 -0.140 0.000 1.011 508 S CB -0.397 62.752 63.200 -0.085 0.000 0.852 508 S HN 0.141 nan 8.310 nan 0.000 0.457 509 R N 1.547 121.968 120.500 -0.131 0.000 2.066 509 R HA 0.194 4.532 4.340 -0.002 0.000 0.232 509 R C 2.152 178.358 176.300 -0.156 0.000 1.131 509 R CA 1.656 57.682 56.100 -0.122 0.000 0.955 509 R CB -1.096 29.154 30.300 -0.085 0.000 0.851 509 R HN 0.597 nan 8.270 nan 0.000 0.432 510 I N 0.369 120.844 120.570 -0.159 0.000 2.208 510 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 510 I C 2.311 178.215 176.117 -0.354 0.000 1.097 510 I CA 1.527 62.731 61.300 -0.161 0.000 1.363 510 I CB -0.433 37.531 38.000 -0.060 0.000 1.051 510 I HN 0.284 nan 8.210 nan 0.000 0.413 511 A N 0.327 122.738 122.820 -0.681 0.000 1.902 511 A HA -0.234 4.084 4.320 -0.002 0.000 0.217 511 A C 2.210 179.477 177.584 -0.528 0.000 1.181 511 A CA 1.817 53.136 52.037 -1.196 0.000 0.623 511 A CB -0.576 17.684 19.000 -1.233 0.000 0.818 511 A HN 0.442 nan 8.150 nan 0.000 0.443 512 E N -0.175 119.836 120.200 -0.316 0.000 2.077 512 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 512 E C 1.948 178.463 176.600 -0.142 0.000 0.989 512 E CA 1.277 57.568 56.400 -0.181 0.000 0.800 512 E CB -0.282 29.337 29.700 -0.135 0.000 0.746 512 E HN 0.638 nan 8.360 nan 0.000 0.452 513 L N 0.424 121.563 121.223 -0.140 0.000 2.056 513 L HA -0.154 4.184 4.340 -0.002 0.000 0.207 513 L C 2.567 179.384 176.870 -0.087 0.000 1.078 513 L CA 1.012 55.792 54.840 -0.099 0.000 0.749 513 L CB -0.496 41.516 42.059 -0.079 0.000 0.901 513 L HN 0.144 nan 8.230 nan 0.000 0.433 514 A N 0.157 122.933 122.820 -0.073 0.000 1.902 514 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 514 A C 2.418 179.996 177.584 -0.011 0.000 1.181 514 A CA 1.575 53.623 52.037 0.018 0.000 0.623 514 A CB -0.487 18.647 19.000 0.223 0.000 0.818 514 A HN 0.319 nan 8.150 nan 0.000 0.443 515 R N -0.744 119.739 120.500 -0.028 0.000 2.092 515 R HA -0.045 4.294 4.340 -0.002 0.000 0.231 515 R C 2.433 178.700 176.300 -0.056 0.000 1.119 515 R CA 1.143 57.232 56.100 -0.018 0.000 0.970 515 R CB -0.371 29.916 30.300 -0.022 0.000 0.864 515 R HN 0.522 nan 8.270 nan 0.000 0.440 516 A N 0.903 123.677 122.820 -0.078 0.000 1.929 516 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 516 A C 2.078 179.592 177.584 -0.116 0.000 1.176 516 A CA 0.969 52.956 52.037 -0.082 0.000 0.628 516 A CB -0.319 18.636 19.000 -0.075 0.000 0.816 516 A HN 0.153 nan 8.150 nan 0.000 0.444 517 I N -0.342 120.129 120.570 -0.165 0.000 2.226 517 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 517 I C 2.261 178.176 176.117 -0.338 0.000 1.100 517 I CA 1.286 62.422 61.300 -0.273 0.000 1.374 517 I CB -0.296 37.475 38.000 -0.382 0.000 1.057 517 I HN 0.282 nan 8.210 nan 0.000 0.413 518 I N 0.261 120.654 120.570 -0.296 0.000 2.179 518 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 518 I C 2.623 178.687 176.117 -0.089 0.000 1.088 518 I CA 1.215 62.403 61.300 -0.187 0.000 1.357 518 I CB -0.273 37.703 38.000 -0.041 0.000 1.051 518 I HN 0.182 nan 8.210 nan 0.000 0.409 519 E N 0.572 120.730 120.200 -0.070 0.000 2.077 519 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 519 E C 2.289 178.861 176.600 -0.048 0.000 0.989 519 E CA 1.651 58.025 56.400 -0.043 0.000 0.800 519 E CB -0.313 29.365 29.700 -0.036 0.000 0.746 519 E HN 0.304 nan 8.360 nan 0.000 0.452 520 S N -0.370 115.288 115.700 -0.070 0.000 2.368 520 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 520 S C 1.862 176.432 174.600 -0.050 0.000 1.030 520 S CA 0.941 59.105 58.200 -0.061 0.000 0.999 520 S CB -0.098 63.057 63.200 -0.075 0.000 0.844 520 S HN 0.168 nan 8.310 nan 0.000 0.459 521 R N 1.325 121.785 120.500 -0.066 0.000 2.153 521 R HA 0.247 4.586 4.340 -0.002 0.000 0.218 521 R C 1.328 177.629 176.300 0.001 0.000 1.072 521 R CA 0.241 56.327 56.100 -0.024 0.000 0.990 521 R CB -1.125 29.170 30.300 -0.008 0.000 0.889 521 R HN 0.347 nan 8.270 nan 0.000 0.452 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 522 S CA 0.000 58.203 58.200 0.006 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517