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_N DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNX XXXXXXXXAL 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 0.000 174.733 174.700 0.054 0.000 1.109 302 T CA 0.000 62.133 62.100 0.055 0.000 1.349 302 T CB 0.000 68.911 68.868 0.071 0.000 0.612 303 I N 3.127 123.731 120.570 0.058 0.000 2.474 303 I HA 0.742 4.912 4.170 -0.000 0.000 0.294 303 I C 0.255 176.418 176.117 0.077 0.000 1.005 303 I CA -1.197 60.141 61.300 0.064 0.000 1.113 303 I CB 1.552 39.590 38.000 0.063 0.000 1.289 303 I HN 0.621 nan 8.210 nan 0.000 0.436 304 V N 1.834 121.800 119.914 0.086 0.000 2.864 304 V HA 1.052 5.172 4.120 -0.000 0.000 0.314 304 V C -0.432 175.730 176.094 0.114 0.000 1.073 304 V CA -0.706 61.655 62.300 0.101 0.000 0.956 304 V CB 1.777 33.657 31.823 0.096 0.000 1.023 304 V HN 0.974 nan 8.190 nan 0.000 0.435 305 A N 4.374 127.275 122.820 0.134 0.000 2.488 305 A HA 0.945 5.265 4.320 -0.000 0.000 0.298 305 A C -1.176 176.513 177.584 0.175 0.000 1.044 305 A CA -0.545 51.580 52.037 0.147 0.000 0.693 305 A CB 1.655 20.736 19.000 0.136 0.000 1.272 305 A HN 2.246 nan 8.150 nan 0.000 0.402 306 L N -1.006 120.338 121.223 0.201 0.000 2.466 306 L HA 0.776 5.116 4.340 -0.000 0.000 0.258 306 L C -0.752 176.284 176.870 0.277 0.000 0.973 306 L CA -0.807 54.185 54.840 0.253 0.000 0.826 306 L CB 1.517 43.767 42.059 0.319 0.000 1.372 306 L HN 0.493 nan 8.230 nan 0.000 0.409 307 K N 1.847 122.410 120.400 0.273 0.000 2.174 307 K HA 0.626 4.946 4.320 -0.000 0.000 0.275 307 K C -1.359 175.435 176.600 0.323 0.000 1.015 307 K CA -0.425 55.983 56.287 0.203 0.000 0.933 307 K CB 1.186 33.755 32.500 0.116 0.000 1.025 307 K HN 0.739 nan 8.250 nan 0.000 0.463 308 Y N -0.404 119.996 120.300 0.167 0.000 2.605 308 Y HA 0.540 5.090 4.550 -0.000 0.000 0.343 308 Y C -2.996 172.957 175.900 0.088 0.000 1.036 308 Y CA -3.761 54.402 58.100 0.106 0.000 1.065 308 Y CB 0.573 39.079 38.460 0.078 0.000 1.288 308 Y HN 0.392 nan 8.280 nan 0.000 0.481 309 P HA 0.203 nan 4.420 nan 0.000 0.266 309 P C 0.645 177.978 177.300 0.056 0.000 1.215 309 P CA 2.065 65.223 63.100 0.097 0.000 0.763 309 P CB 0.703 32.482 31.700 0.132 0.000 0.806 310 G N 2.098 110.877 108.800 -0.035 0.000 2.162 310 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.260 310 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.260 310 G C 0.381 175.213 174.900 -0.114 0.000 0.976 310 G CA -0.181 44.938 45.100 0.032 0.000 0.655 310 G HN 0.957 nan 8.290 nan 0.000 0.533 311 G N -2.508 105.885 108.800 -0.679 0.000 2.550 311 G HA2 0.700 4.659 3.960 -0.000 0.000 0.293 311 G HA3 0.700 4.659 3.960 -0.000 0.000 0.293 311 G C -1.549 172.849 174.900 -0.836 0.000 1.402 311 G CA 0.282 44.824 45.100 -0.931 0.000 0.784 311 G HN 1.437 nan 8.290 nan 0.000 0.482 312 V N -0.786 118.995 119.914 -0.222 0.000 2.925 312 V HA 0.825 4.944 4.120 -0.000 0.000 0.311 312 V C -1.109 175.158 176.094 0.289 0.000 1.104 312 V CA -0.742 61.607 62.300 0.082 0.000 0.954 312 V CB 1.907 33.782 31.823 0.086 0.000 1.022 312 V HN 1.326 nan 8.190 nan 0.000 0.427 313 V N 7.474 127.571 119.914 0.305 0.000 2.735 313 V HA 0.754 4.874 4.120 -0.000 0.000 0.310 313 V C -0.687 175.513 176.094 0.177 0.000 1.061 313 V CA -0.550 61.894 62.300 0.240 0.000 0.913 313 V CB 1.825 33.779 31.823 0.219 0.000 1.005 313 V HN 1.015 nan 8.190 nan 0.000 0.428 314 M N 6.442 126.126 119.600 0.140 0.000 2.326 314 M HA 0.878 5.358 4.480 -0.000 0.000 0.306 314 M C -0.955 175.399 176.300 0.090 0.000 1.054 314 M CA -0.331 55.041 55.300 0.119 0.000 0.922 314 M CB 1.763 34.437 32.600 0.124 0.000 1.632 314 M HN 0.913 nan 8.290 nan 0.000 0.436 315 A N 3.008 125.878 122.820 0.083 0.000 2.454 315 A HA 0.992 5.312 4.320 -0.000 0.000 0.302 315 A C -0.797 176.823 177.584 0.060 0.000 1.079 315 A CA -0.525 51.551 52.037 0.065 0.000 0.731 315 A CB 1.909 20.951 19.000 0.070 0.000 1.299 315 A HN 0.957 nan 8.150 nan 0.000 0.413 316 G N 0.862 109.689 108.800 0.045 0.000 2.667 316 G HA2 0.549 4.508 3.960 -0.000 0.000 0.298 316 G HA3 0.549 4.508 3.960 -0.000 0.000 0.298 316 G C -0.903 174.020 174.900 0.038 0.000 1.377 316 G CA -0.293 44.832 45.100 0.041 0.000 0.964 316 G HN 0.902 nan 8.290 nan 0.000 0.493 317 D N 0.196 120.618 120.400 0.038 0.000 2.393 317 D HA 0.156 4.796 4.640 -0.000 0.000 0.246 317 D C 0.152 176.463 176.300 0.017 0.000 1.275 317 D CA -0.416 53.601 54.000 0.029 0.000 0.979 317 D CB 1.238 42.051 40.800 0.022 0.000 1.101 317 D HN 0.223 nan 8.370 nan 0.000 0.505 318 R N -0.638 119.865 120.500 0.005 0.000 2.508 318 R HA 0.157 4.497 4.340 -0.000 0.000 0.300 318 R C 0.634 176.932 176.300 -0.004 0.000 0.970 318 R CA -0.405 55.695 56.100 -0.000 0.000 1.102 318 R CB -0.163 30.129 30.300 -0.014 0.000 1.246 318 R HN 0.499 nan 8.270 nan 0.000 0.539 319 R N 1.457 121.955 120.500 -0.005 0.000 2.500 319 R HA 0.325 4.665 4.340 -0.000 0.000 0.277 319 R C -0.557 175.745 176.300 0.004 0.000 1.026 319 R CA -0.012 56.084 56.100 -0.007 0.000 1.058 319 R CB 0.944 31.235 30.300 -0.015 0.000 1.078 319 R HN 0.074 nan 8.270 nan 0.000 0.509 320 S N 0.812 116.513 115.700 0.002 0.000 2.541 320 S HA 0.531 5.000 4.470 -0.000 0.000 0.280 320 S C -0.895 173.706 174.600 0.002 0.000 1.112 320 S CA -0.721 57.483 58.200 0.007 0.000 0.925 320 S CB 1.982 65.190 63.200 0.013 0.000 1.067 320 S HN 0.735 nan 8.310 nan 0.000 0.479 321 T N -0.760 113.796 114.554 0.003 0.000 2.906 321 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 321 T C -1.046 173.655 174.700 0.003 0.000 1.061 321 T CA -0.690 61.411 62.100 0.001 0.000 1.000 321 T CB 1.868 70.736 68.868 -0.001 0.000 1.103 321 T HN 0.757 nan 8.240 nan 0.000 0.486 322 Q N 0.963 120.763 119.800 0.001 0.000 2.464 322 Q HA 0.495 4.835 4.340 -0.000 0.000 0.256 322 Q C 0.819 176.820 176.000 0.001 0.000 1.020 322 Q CA 0.279 56.083 55.803 0.002 0.000 0.716 322 Q CB 0.188 28.927 28.738 0.002 0.000 1.230 322 Q HN 1.359 nan 8.270 nan 0.000 0.494 323 G N 3.579 112.380 108.800 0.002 0.000 2.574 323 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.301 323 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.301 323 G C 0.523 175.423 174.900 0.000 0.000 1.166 323 G CA 0.407 45.508 45.100 0.001 0.000 0.971 323 G HN 0.618 nan 8.290 nan 0.000 0.542 324 N N 0.951 119.650 118.700 -0.001 0.000 2.373 324 N HA 0.201 4.941 4.740 -0.000 0.000 0.181 324 N C 1.067 176.573 175.510 -0.006 0.000 1.082 324 N CA 0.443 53.490 53.050 -0.004 0.000 0.885 324 N CB -0.008 38.476 38.487 -0.005 0.000 0.977 324 N HN 0.556 nan 8.380 nan 0.000 0.462 325 M N 0.757 120.354 119.600 -0.005 0.000 2.211 325 M HA 0.264 4.744 4.480 -0.000 0.000 0.356 325 M C 0.045 176.341 176.300 -0.007 0.000 1.216 325 M CA -0.192 55.104 55.300 -0.006 0.000 1.134 325 M CB 1.493 34.090 32.600 -0.004 0.000 1.564 325 M HN -0.198 nan 8.290 nan 0.000 0.463 326 I N 2.302 122.867 120.570 -0.010 0.000 2.363 326 I HA -0.004 4.165 4.170 -0.000 0.000 0.292 326 I C 1.056 177.168 176.117 -0.008 0.000 1.075 326 I CA 0.129 61.422 61.300 -0.011 0.000 1.333 326 I CB 0.831 38.821 38.000 -0.017 0.000 1.415 326 I HN 0.854 nan 8.210 nan 0.000 0.502 327 S N 3.528 119.226 115.700 -0.004 0.000 2.511 327 S HA 0.322 4.792 4.470 -0.000 0.000 0.214 327 S C 0.645 175.246 174.600 0.001 0.000 0.997 327 S CA -0.041 58.158 58.200 -0.001 0.000 0.908 327 S CB 0.556 63.757 63.200 0.002 0.000 0.803 327 S HN 0.680 nan 8.310 nan 0.000 0.504 328 G N 0.044 108.843 108.800 -0.001 0.000 2.733 328 G HA2 0.609 4.569 3.960 -0.000 0.000 0.297 328 G HA3 0.609 4.569 3.960 -0.000 0.000 0.297 328 G C -0.379 174.516 174.900 -0.008 0.000 1.422 328 G CA -0.931 44.169 45.100 0.000 0.000 0.942 328 G HN 0.104 nan 8.290 nan 0.000 0.510 329 R N -0.081 120.413 120.500 -0.010 0.000 2.521 329 R HA 0.218 4.558 4.340 -0.000 0.000 0.289 329 R C -0.313 175.973 176.300 -0.022 0.000 0.936 329 R CA -0.203 55.883 56.100 -0.024 0.000 1.089 329 R CB 1.334 31.614 30.300 -0.032 0.000 1.348 329 R HN 0.438 nan 8.270 nan 0.000 0.536 330 D N 0.998 121.395 120.400 -0.005 0.000 2.620 330 D HA 0.097 4.737 4.640 -0.000 0.000 0.260 330 D C -0.380 175.930 176.300 0.018 0.000 1.367 330 D CA 0.113 54.114 54.000 0.003 0.000 0.805 330 D CB 1.458 42.263 40.800 0.008 0.000 1.096 330 D HN -0.150 nan 8.370 nan 0.000 0.488 331 V N 1.767 121.693 119.914 0.021 0.000 2.509 331 V HA -0.028 4.091 4.120 -0.000 0.000 0.297 331 V C 0.884 176.998 176.094 0.033 0.000 1.014 331 V CA 0.350 62.673 62.300 0.039 0.000 1.127 331 V CB 0.515 32.361 31.823 0.038 0.000 0.925 331 V HN 0.043 nan 8.190 nan 0.000 0.480 332 R N 4.683 125.215 120.500 0.052 0.000 2.207 332 R HA 0.331 4.671 4.340 -0.000 0.000 0.334 332 R C 0.637 176.947 176.300 0.016 0.000 1.013 332 R CA -0.435 55.648 56.100 -0.028 0.000 0.858 332 R CB 0.540 30.792 30.300 -0.080 0.000 1.094 332 R HN 0.722 nan 8.270 nan 0.000 0.457 333 K N 2.392 122.777 120.400 -0.026 0.000 2.360 333 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 333 K C -0.264 176.368 176.600 0.052 0.000 1.049 333 K CA 0.037 56.367 56.287 0.072 0.000 1.049 333 K CB 1.216 33.752 32.500 0.060 0.000 0.881 333 K HN 0.235 nan 8.250 nan 0.000 0.542 334 V N 1.902 121.727 119.914 -0.148 0.000 2.417 334 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 334 V C -1.175 174.712 176.094 -0.345 0.000 1.024 334 V CA -0.796 61.448 62.300 -0.094 0.000 0.861 334 V CB 0.651 32.447 31.823 -0.046 0.000 0.985 334 V HN 0.052 nan 8.190 nan 0.000 0.436 335 Y N 3.363 123.725 120.300 0.102 0.000 2.492 335 Y HA 0.572 5.122 4.550 -0.000 0.000 0.346 335 Y C 0.146 176.114 175.900 0.112 0.000 0.997 335 Y CA -0.811 57.348 58.100 0.099 0.000 1.025 335 Y CB 1.950 40.472 38.460 0.105 0.000 1.263 335 Y HN 0.465 nan 8.280 nan 0.000 0.454 336 I N 2.524 123.235 120.570 0.235 0.000 2.533 336 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 336 I C 0.925 177.156 176.117 0.189 0.000 1.109 336 I CA 0.435 61.838 61.300 0.172 0.000 1.412 336 I CB 1.042 39.104 38.000 0.103 0.000 1.396 336 I HN 0.864 nan 8.210 nan 0.000 0.543 337 T N 0.136 114.800 114.554 0.184 0.000 3.015 337 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 337 T C 0.083 174.806 174.700 0.039 0.000 1.057 337 T CA -0.075 62.110 62.100 0.142 0.000 1.066 337 T CB 0.043 69.068 68.868 0.261 0.000 0.959 337 T HN 0.734 nan 8.240 nan 0.000 0.488 338 D N -0.489 119.944 120.400 0.055 0.000 2.713 338 D HA 0.145 4.785 4.640 -0.000 0.000 0.306 338 D C -0.528 175.777 176.300 0.009 0.000 1.299 338 D CA -0.567 53.447 54.000 0.024 0.000 0.823 338 D CB 0.255 41.065 40.800 0.016 0.000 1.353 338 D HN -0.226 nan 8.370 nan 0.000 0.447 339 D N -0.952 119.422 120.400 -0.043 0.000 2.271 339 D HA -0.128 4.512 4.640 -0.000 0.000 0.207 339 D C 0.361 176.344 176.300 -0.528 0.000 0.983 339 D CA 1.485 55.319 54.000 -0.277 0.000 0.878 339 D CB 0.012 40.606 40.800 -0.343 0.000 0.920 339 D HN 0.401 nan 8.370 nan 0.000 0.479 340 Y N -0.860 119.497 120.300 0.095 0.000 2.707 340 Y HA 0.157 4.707 4.550 -0.000 0.000 0.249 340 Y C 0.413 176.431 175.900 0.198 0.000 1.166 340 Y CA -0.391 57.792 58.100 0.137 0.000 1.184 340 Y CB 0.879 39.436 38.460 0.161 0.000 1.240 340 Y HN -0.193 nan 8.280 nan 0.000 0.547 341 T N -1.608 113.110 114.554 0.273 0.000 2.900 341 T HA 0.914 5.263 4.350 -0.000 0.000 0.303 341 T C -0.774 174.077 174.700 0.251 0.000 1.142 341 T CA -0.870 61.416 62.100 0.310 0.000 1.007 341 T CB 2.264 71.354 68.868 0.370 0.000 1.156 341 T HN 0.066 nan 8.240 nan 0.000 0.490 342 A N 1.470 124.452 122.820 0.270 0.000 2.515 342 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 342 A C -0.085 177.657 177.584 0.265 0.000 1.059 342 A CA -0.809 51.373 52.037 0.243 0.000 0.698 342 A CB 1.608 20.718 19.000 0.183 0.000 1.289 342 A HN 1.507 nan 8.150 nan 0.000 0.404 343 T N -1.030 113.690 114.554 0.276 0.000 2.887 343 T HA 0.821 5.171 4.350 -0.000 0.000 0.288 343 T C -0.051 174.778 174.700 0.215 0.000 1.021 343 T CA -0.212 62.038 62.100 0.249 0.000 1.000 343 T CB 1.906 70.951 68.868 0.294 0.000 1.034 343 T HN 1.733 nan 8.240 nan 0.000 0.467 344 G N 1.524 110.414 108.800 0.149 0.000 2.687 344 G HA2 0.662 4.621 3.960 -0.000 0.000 0.301 344 G HA3 0.662 4.621 3.960 -0.000 0.000 0.301 344 G C -1.177 173.755 174.900 0.053 0.000 1.416 344 G CA -0.872 44.297 45.100 0.114 0.000 1.005 344 G HN 0.886 nan 8.290 nan 0.000 0.509 345 I N 1.607 122.202 120.570 0.043 0.000 2.465 345 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 345 I C 0.473 176.590 176.117 -0.000 0.000 1.014 345 I CA -1.108 60.172 61.300 -0.034 0.000 1.093 345 I CB 2.416 40.357 38.000 -0.098 0.000 1.267 345 I HN 0.573 nan 8.210 nan 0.000 0.431 346 A N 5.313 128.125 122.820 -0.013 0.000 3.056 346 A HA 0.691 5.011 4.320 -0.000 0.000 0.274 346 A C 0.393 177.976 177.584 -0.003 0.000 1.661 346 A CA -0.007 52.033 52.037 0.005 0.000 1.363 346 A CB -0.667 18.340 19.000 0.012 0.000 1.139 346 A HN 0.956 nan 8.150 nan 0.000 0.598 347 G N -0.310 108.493 108.800 0.005 0.000 2.846 347 G HA2 0.587 4.547 3.960 -0.000 0.000 0.299 347 G HA3 0.587 4.547 3.960 -0.000 0.000 0.299 347 G C 0.050 174.964 174.900 0.023 0.000 1.242 347 G CA 0.261 45.364 45.100 0.004 0.000 0.800 347 G HN 0.747 nan 8.290 nan 0.000 0.538 348 T N -1.682 112.886 114.554 0.024 0.000 2.766 348 T HA 0.463 4.812 4.350 -0.000 0.000 0.295 348 T C 1.842 176.577 174.700 0.058 0.000 1.024 348 T CA 0.884 63.005 62.100 0.035 0.000 1.018 348 T CB 1.203 70.087 68.868 0.027 0.000 1.002 348 T HN 1.396 nan 8.240 nan 0.000 0.532 349 A N 1.176 124.035 122.820 0.065 0.000 1.940 349 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 349 A C 2.642 180.280 177.584 0.089 0.000 1.176 349 A CA 1.997 54.092 52.037 0.097 0.000 0.631 349 A CB -1.549 17.501 19.000 0.084 0.000 0.814 349 A HN 1.235 nan 8.150 nan 0.000 0.446 350 A N -0.770 122.083 122.820 0.054 0.000 1.872 350 A HA 0.056 4.375 4.320 -0.000 0.000 0.214 350 A C 2.226 179.834 177.584 0.040 0.000 1.187 350 A CA 1.611 53.669 52.037 0.035 0.000 0.614 350 A CB -0.940 18.075 19.000 0.025 0.000 0.826 350 A HN 0.375 nan 8.150 nan 0.000 0.442 351 V N 0.006 119.948 119.914 0.047 0.000 2.343 351 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 351 V C 3.055 179.202 176.094 0.088 0.000 1.051 351 V CA 2.008 64.341 62.300 0.056 0.000 1.036 351 V CB -1.167 30.670 31.823 0.023 0.000 0.654 351 V HN 0.617 nan 8.190 nan 0.000 0.451 352 A N -0.750 122.129 122.820 0.098 0.000 1.877 352 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 352 A C 2.444 180.101 177.584 0.120 0.000 1.186 352 A CA 2.095 54.231 52.037 0.166 0.000 0.620 352 A CB -0.731 18.416 19.000 0.246 0.000 0.822 352 A HN 0.327 nan 8.150 nan 0.000 0.443 353 V N -0.129 119.766 119.914 -0.032 0.000 2.453 353 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 353 V C 2.381 178.341 176.094 -0.223 0.000 1.048 353 V CA 2.244 64.292 62.300 -0.420 0.000 1.049 353 V CB -0.497 31.097 31.823 -0.380 0.000 0.672 353 V HN 0.535 nan 8.190 nan 0.000 0.457 354 E N -0.505 119.658 120.200 -0.061 0.000 2.106 354 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 354 E C 1.931 178.531 176.600 0.000 0.000 0.984 354 E CA 1.470 57.852 56.400 -0.030 0.000 0.806 354 E CB -0.377 29.326 29.700 0.005 0.000 0.750 354 E HN 0.703 nan 8.360 nan 0.000 0.458 355 F N 1.424 121.335 119.950 -0.065 0.000 2.113 355 F HA -0.132 4.394 4.527 -0.000 0.000 0.297 355 F C 2.296 178.092 175.800 -0.007 0.000 1.103 355 F CA 1.459 59.432 58.000 -0.044 0.000 1.248 355 F CB -0.176 38.793 39.000 -0.051 0.000 0.999 355 F HN -0.009 nan 8.300 nan 0.000 0.475 356 A N 0.334 123.249 122.820 0.158 0.000 1.902 356 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 356 A C 2.297 179.879 177.584 -0.004 0.000 1.181 356 A CA 1.815 53.924 52.037 0.120 0.000 0.623 356 A CB -0.869 18.184 19.000 0.089 0.000 0.818 356 A HN 0.461 nan 8.150 nan 0.000 0.443 357 R N -0.991 119.448 120.500 -0.101 0.000 2.081 357 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 357 R C 2.017 178.260 176.300 -0.094 0.000 1.131 357 R CA 1.657 57.696 56.100 -0.102 0.000 0.960 357 R CB -0.357 29.872 30.300 -0.118 0.000 0.856 357 R HN 0.431 nan 8.270 nan 0.000 0.436 358 L N -0.119 121.026 121.223 -0.130 0.000 2.072 358 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 358 L C 1.970 178.761 176.870 -0.131 0.000 1.079 358 L CA 1.679 56.427 54.840 -0.153 0.000 0.752 358 L CB -0.882 41.051 42.059 -0.210 0.000 0.906 358 L HN 0.199 nan 8.230 nan 0.000 0.436 359 Y N 0.379 120.485 120.300 -0.323 0.000 2.181 359 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 359 Y C 2.404 178.234 175.900 -0.116 0.000 1.146 359 Y CA 1.497 59.444 58.100 -0.255 0.000 1.164 359 Y CB -0.766 37.530 38.460 -0.272 0.000 0.982 359 Y HN 0.256 nan 8.280 nan 0.000 0.515 360 A N -0.826 121.915 122.820 -0.131 0.000 1.902 360 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 360 A C 2.423 179.930 177.584 -0.130 0.000 1.181 360 A CA 2.012 53.960 52.037 -0.150 0.000 0.623 360 A CB -1.311 17.663 19.000 -0.044 0.000 0.818 360 A HN 0.310 nan 8.150 nan 0.000 0.443 361 V N -0.095 119.759 119.914 -0.100 0.000 2.295 361 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 361 V C 2.554 178.610 176.094 -0.063 0.000 1.049 361 V CA 2.452 64.710 62.300 -0.070 0.000 1.024 361 V CB -0.698 31.076 31.823 -0.082 0.000 0.648 361 V HN 0.806 nan 8.190 nan 0.000 0.447 362 E N 0.075 120.207 120.200 -0.112 0.000 2.077 362 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 362 E C 2.153 178.728 176.600 -0.042 0.000 0.989 362 E CA 1.452 57.806 56.400 -0.076 0.000 0.800 362 E CB -0.192 29.456 29.700 -0.087 0.000 0.746 362 E HN 0.571 nan 8.360 nan 0.000 0.452 363 L N 0.309 121.415 121.223 -0.194 0.000 2.056 363 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 363 L C 2.687 179.560 176.870 0.005 0.000 1.078 363 L CA 1.616 56.361 54.840 -0.158 0.000 0.749 363 L CB -0.435 41.441 42.059 -0.305 0.000 0.901 363 L HN 0.258 nan 8.230 nan 0.000 0.433 364 E N -0.737 119.464 120.200 0.002 0.000 2.208 364 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 364 E C 2.059 178.713 176.600 0.089 0.000 0.988 364 E CA 0.755 57.180 56.400 0.043 0.000 0.828 364 E CB 0.110 29.822 29.700 0.020 0.000 0.763 364 E HN 0.447 nan 8.360 nan 0.000 0.478 365 H N -0.915 118.158 119.070 0.007 0.000 2.326 365 H HA -0.186 4.370 4.556 -0.000 0.000 0.301 365 H C 1.788 177.136 175.328 0.033 0.000 1.081 365 H CA 2.172 58.226 56.048 0.010 0.000 1.334 365 H CB -0.333 29.432 29.762 0.004 0.000 1.385 365 H HN 0.268 nan 8.280 nan 0.000 0.504 366 Y N 1.135 121.445 120.300 0.016 0.000 2.145 366 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 366 Y C 2.685 178.550 175.900 -0.059 0.000 1.145 366 Y CA 2.119 60.195 58.100 -0.040 0.000 1.148 366 Y CB -0.202 38.254 38.460 -0.005 0.000 0.981 366 Y HN 0.392 nan 8.280 nan 0.000 0.507 367 E N 0.172 120.463 120.200 0.152 0.000 2.085 367 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 367 E C 1.976 178.543 176.600 -0.055 0.000 0.994 367 E CA 1.604 58.048 56.400 0.073 0.000 0.801 367 E CB -0.049 29.710 29.700 0.099 0.000 0.743 367 E HN 0.515 nan 8.360 nan 0.000 0.453 368 K N -0.087 120.265 120.400 -0.081 0.000 2.155 368 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 368 K C 2.229 178.725 176.600 -0.173 0.000 1.052 368 K CA 0.661 56.885 56.287 -0.105 0.000 0.948 368 K CB 0.070 32.517 32.500 -0.088 0.000 0.728 368 K HN 0.192 nan 8.250 nan 0.000 0.448 369 L N 0.810 121.868 121.223 -0.275 0.000 2.095 369 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 369 L C 1.774 178.464 176.870 -0.300 0.000 1.080 369 L CA 0.952 55.607 54.840 -0.309 0.000 0.759 369 L CB -0.013 41.806 42.059 -0.400 0.000 0.914 369 L HN 0.101 nan 8.230 nan 0.000 0.439 370 E N -0.461 119.493 120.200 -0.411 0.000 2.472 370 E HA 0.114 4.463 4.350 -0.000 0.000 0.196 370 E C 1.543 178.028 176.600 -0.193 0.000 1.033 370 E CA 0.750 56.929 56.400 -0.369 0.000 0.886 370 E CB 0.713 30.014 29.700 -0.665 0.000 0.944 370 E HN 0.431 nan 8.360 nan 0.000 0.492 371 G N 1.007 109.724 108.800 -0.138 0.000 2.205 371 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.261 371 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.261 371 G C 0.259 175.158 174.900 -0.002 0.000 0.980 371 G CA 0.602 45.668 45.100 -0.057 0.000 0.632 371 G HN 0.293 nan 8.290 nan 0.000 0.533 372 V N 0.746 120.676 119.914 0.026 0.000 3.049 372 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 372 V C -2.325 173.899 176.094 0.218 0.000 1.148 372 V CA -1.769 60.597 62.300 0.110 0.000 0.990 372 V CB 2.437 34.320 31.823 0.101 0.000 1.039 372 V HN 0.037 nan 8.190 nan 0.000 0.430 373 P HA 0.323 nan 4.420 nan 0.000 0.272 373 P C -0.568 176.853 177.300 0.202 0.000 1.240 373 P CA -0.181 63.056 63.100 0.227 0.000 0.791 373 P CB 0.486 32.291 31.700 0.176 0.000 0.978 374 L N 0.320 121.537 121.223 -0.010 0.000 2.473 374 L HA 0.171 4.510 4.340 -0.000 0.000 0.268 374 L C 1.367 178.218 176.870 -0.032 0.000 1.215 374 L CA -0.009 54.684 54.840 -0.245 0.000 0.823 374 L CB 0.005 41.778 42.059 -0.476 0.000 1.099 374 L HN 0.490 nan 8.230 nan 0.000 0.483 375 T N -1.978 112.558 114.554 -0.031 0.000 2.726 375 T HA 0.029 4.379 4.350 -0.000 0.000 0.294 375 T C 0.858 175.583 174.700 0.041 0.000 1.013 375 T CA -0.238 61.908 62.100 0.077 0.000 0.996 375 T CB 0.410 69.304 68.868 0.044 0.000 1.016 375 T HN 0.422 nan 8.240 nan 0.000 0.529 376 F N 1.279 121.227 119.950 -0.003 0.000 2.134 376 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 376 F C 2.643 178.403 175.800 -0.066 0.000 1.097 376 F CA 1.570 59.556 58.000 -0.023 0.000 1.264 376 F CB -1.051 37.931 39.000 -0.029 0.000 1.001 376 F HN 0.739 nan 8.300 nan 0.000 0.479 377 A N 0.085 122.846 122.820 -0.098 0.000 1.940 377 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 377 A C 2.492 179.895 177.584 -0.302 0.000 1.176 377 A CA 1.735 53.645 52.037 -0.212 0.000 0.631 377 A CB -1.772 17.178 19.000 -0.084 0.000 0.814 377 A HN 0.494 nan 8.150 nan 0.000 0.446 378 G N -0.477 108.184 108.800 -0.233 0.000 2.408 378 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 378 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 378 G C 1.657 176.394 174.900 -0.272 0.000 1.150 378 G CA 0.981 45.933 45.100 -0.247 0.000 0.776 378 G HN 0.579 nan 8.290 nan 0.000 0.542 379 K N -0.079 120.139 120.400 -0.303 0.000 2.057 379 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 379 K C 2.389 178.872 176.600 -0.195 0.000 1.049 379 K CA 0.906 57.060 56.287 -0.222 0.000 0.931 379 K CB -0.214 32.132 32.500 -0.257 0.000 0.714 379 K HN 0.333 nan 8.250 nan 0.000 0.440 380 I N 1.270 121.566 120.570 -0.456 0.000 2.252 380 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 380 I C 2.225 178.120 176.117 -0.370 0.000 1.102 380 I CA 0.916 61.948 61.300 -0.447 0.000 1.385 380 I CB -0.341 37.229 38.000 -0.716 0.000 1.064 380 I HN 0.177 nan 8.210 nan 0.000 0.414 381 N N 1.098 119.569 118.700 -0.382 0.000 2.104 381 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 381 N C 1.968 177.411 175.510 -0.111 0.000 1.024 381 N CA 1.422 54.314 53.050 -0.263 0.000 0.853 381 N CB 0.003 38.362 38.487 -0.214 0.000 1.008 381 N HN 0.091 nan 8.380 nan 0.000 0.424 382 R N -0.106 120.351 120.500 -0.071 0.000 2.092 382 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 382 R C 1.938 178.266 176.300 0.047 0.000 1.119 382 R CA 0.494 56.602 56.100 0.012 0.000 0.970 382 R CB -0.946 29.380 30.300 0.042 0.000 0.864 382 R HN 0.308 nan 8.270 nan 0.000 0.440 383 L N 0.867 122.106 121.223 0.028 0.000 2.056 383 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 383 L C 2.255 179.074 176.870 -0.085 0.000 1.078 383 L CA 1.890 56.629 54.840 -0.170 0.000 0.749 383 L CB -0.735 41.137 42.059 -0.311 0.000 0.901 383 L HN 0.113 nan 8.230 nan 0.000 0.433 384 A N -0.448 122.420 122.820 0.080 0.000 1.933 384 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 384 A C 2.284 179.931 177.584 0.107 0.000 1.175 384 A CA 2.036 54.216 52.037 0.238 0.000 0.628 384 A CB -0.868 18.297 19.000 0.275 0.000 0.814 384 A HN 0.496 nan 8.150 nan 0.000 0.444 385 I N -1.074 119.524 120.570 0.047 0.000 2.286 385 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 385 I C 2.690 178.813 176.117 0.011 0.000 1.115 385 I CA 1.753 63.073 61.300 0.033 0.000 1.392 385 I CB -0.159 37.850 38.000 0.016 0.000 1.065 385 I HN 0.472 nan 8.210 nan 0.000 0.418 386 M N 0.024 119.611 119.600 -0.021 0.000 2.200 386 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 386 M C 2.167 178.477 176.300 0.017 0.000 1.066 386 M CA 1.579 56.851 55.300 -0.047 0.000 1.127 386 M CB 0.140 32.645 32.600 -0.159 0.000 1.379 386 M HN 0.012 nan 8.290 nan 0.000 0.420 387 V N 0.474 120.385 119.914 -0.005 0.000 2.379 387 V HA -0.202 3.917 4.120 -0.000 0.000 0.245 387 V C 2.276 178.370 176.094 0.001 0.000 1.044 387 V CA 1.719 63.993 62.300 -0.044 0.000 1.036 387 V CB -0.766 30.830 31.823 -0.379 0.000 0.664 387 V HN 0.473 nan 8.190 nan 0.000 0.453 388 R N 0.240 120.762 120.500 0.035 0.000 2.115 388 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 388 R C 2.322 178.644 176.300 0.037 0.000 1.111 388 R CA 1.289 57.422 56.100 0.055 0.000 0.976 388 R CB -0.603 29.747 30.300 0.083 0.000 0.870 388 R HN 0.583 nan 8.270 nan 0.000 0.445 389 G N 0.267 109.084 108.800 0.029 0.000 2.572 389 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.216 389 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.216 389 G C 0.407 175.319 174.900 0.021 0.000 1.133 389 G CA 0.098 45.210 45.100 0.020 0.000 0.791 389 G HN 0.207 nan 8.290 nan 0.000 0.538 401 L N 3.043 124.168 121.223 -0.162 0.000 2.272 401 L HA 0.494 4.833 4.340 -0.000 0.000 0.289 401 L C -2.355 174.407 176.870 -0.179 0.000 1.032 401 L CA -2.013 52.728 54.840 -0.164 0.000 0.810 401 L CB 1.398 43.454 42.059 -0.005 0.000 1.205 401 L HN 0.195 nan 8.230 nan 0.000 0.422 402 P HA 0.214 nan 4.420 nan 0.000 0.276 402 P C -1.187 176.176 177.300 0.105 0.000 1.244 402 P CA -0.591 62.384 63.100 -0.208 0.000 0.801 402 P CB 2.041 33.462 31.700 -0.466 0.000 1.006 403 L N 2.635 123.917 121.223 0.099 0.000 2.325 403 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 403 L C -0.877 176.099 176.870 0.177 0.000 1.004 403 L CA -0.867 54.068 54.840 0.158 0.000 0.823 403 L CB 0.974 43.103 42.059 0.117 0.000 1.236 403 L HN 0.211 nan 8.230 nan 0.000 0.415 404 L N 5.278 126.636 121.223 0.226 0.000 2.295 404 L HA 0.889 5.229 4.340 -0.000 0.000 0.285 404 L C -0.497 176.523 176.870 0.250 0.000 1.035 404 L CA -0.019 54.967 54.840 0.244 0.000 0.806 404 L CB 1.392 43.611 42.059 0.266 0.000 1.214 404 L HN 0.744 nan 8.230 nan 0.000 0.426 405 A N 3.380 126.352 122.820 0.253 0.000 2.355 405 A HA 0.947 5.267 4.320 -0.000 0.000 0.317 405 A C -0.246 177.502 177.584 0.274 0.000 1.094 405 A CA 0.167 52.340 52.037 0.227 0.000 0.764 405 A CB 1.276 20.388 19.000 0.187 0.000 1.230 405 A HN 0.996 nan 8.150 nan 0.000 0.448 406 G N -0.601 108.330 108.800 0.219 0.000 2.645 406 G HA2 0.550 4.510 3.960 -0.000 0.000 0.292 406 G HA3 0.550 4.510 3.960 -0.000 0.000 0.292 406 G C -2.133 172.799 174.900 0.053 0.000 1.415 406 G CA -0.419 44.819 45.100 0.229 0.000 0.785 406 G HN 1.024 nan 8.290 nan 0.000 0.483 407 Y N 0.651 120.920 120.300 -0.051 0.000 2.354 407 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 407 Y C -1.225 174.519 175.900 -0.260 0.000 1.011 407 Y CA -0.899 57.119 58.100 -0.137 0.000 1.099 407 Y CB 2.283 40.784 38.460 0.067 0.000 1.179 407 Y HN 0.477 nan 8.280 nan 0.000 0.442 408 D N 5.861 125.828 120.400 -0.722 0.000 2.422 408 D HA 0.059 4.699 4.640 -0.000 0.000 0.227 408 D C 0.799 176.789 176.300 -0.518 0.000 1.190 408 D CA 0.161 53.852 54.000 -0.515 0.000 0.905 408 D CB 0.780 41.293 40.800 -0.477 0.000 1.034 408 D HN 0.739 nan 8.370 nan 0.000 0.507 409 I N 3.494 123.779 120.570 -0.476 0.000 2.567 409 I HA -0.182 3.988 4.170 -0.000 0.000 0.257 409 I C 1.189 177.061 176.117 -0.409 0.000 1.184 409 I CA 1.473 62.488 61.300 -0.475 0.000 1.451 409 I CB -0.202 37.313 38.000 -0.808 0.000 1.089 409 I HN 0.478 nan 8.210 nan 0.000 0.441 410 H N -0.310 118.681 119.070 -0.133 0.000 2.539 410 H HA 0.476 5.031 4.556 -0.000 0.000 0.269 410 H C 1.051 176.324 175.328 -0.092 0.000 0.980 410 H CA 0.103 56.102 56.048 -0.082 0.000 1.152 410 H CB -0.015 29.720 29.762 -0.045 0.000 1.407 410 H HN 0.309 nan 8.280 nan 0.000 0.564 411 A N 0.677 123.449 122.820 -0.081 0.000 2.386 411 A HA 0.142 4.462 4.320 -0.000 0.000 0.248 411 A C 1.494 179.036 177.584 -0.070 0.000 1.082 411 A CA 0.070 52.047 52.037 -0.100 0.000 0.789 411 A CB 0.384 19.259 19.000 -0.208 0.000 1.025 411 A HN 0.451 nan 8.150 nan 0.000 0.490 412 S N 0.618 116.288 115.700 -0.050 0.000 2.348 412 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 412 S C 0.581 175.160 174.600 -0.035 0.000 1.033 412 S CA 1.434 59.616 58.200 -0.030 0.000 1.010 412 S CB -0.363 62.823 63.200 -0.022 0.000 0.891 412 S HN 0.831 nan 8.310 nan 0.000 0.442 413 D N 2.282 122.649 120.400 -0.055 0.000 2.412 413 D HA 0.412 5.052 4.640 -0.000 0.000 0.224 413 D C -2.117 174.140 176.300 -0.071 0.000 1.093 413 D CA -2.697 51.275 54.000 -0.046 0.000 0.850 413 D CB 1.537 42.313 40.800 -0.039 0.000 1.046 413 D HN -0.096 nan 8.370 nan 0.000 0.507 414 P HA -0.150 nan 4.420 nan 0.000 0.216 414 P C 1.223 178.549 177.300 0.043 0.000 1.150 414 P CA 0.887 64.003 63.100 0.028 0.000 0.837 414 P CB 0.314 32.069 31.700 0.091 0.000 0.786 415 Q N -0.575 119.237 119.800 0.019 0.000 2.224 415 Q HA -0.068 4.272 4.340 -0.000 0.000 0.203 415 Q C 1.829 177.813 176.000 -0.027 0.000 0.970 415 Q CA 1.816 57.630 55.803 0.018 0.000 0.865 415 Q CB -0.657 28.094 28.738 0.022 0.000 0.922 415 Q HN 0.376 nan 8.270 nan 0.000 0.445 416 S N -1.623 114.036 115.700 -0.067 0.000 2.539 416 S HA 0.351 4.821 4.470 -0.000 0.000 0.221 416 S C 1.611 176.092 174.600 -0.198 0.000 0.987 416 S CA 0.246 58.388 58.200 -0.098 0.000 0.929 416 S CB 0.503 63.661 63.200 -0.071 0.000 0.832 416 S HN 0.227 nan 8.310 nan 0.000 0.492 417 A N 1.500 124.128 122.820 -0.321 0.000 2.216 417 A HA 0.410 4.730 4.320 -0.000 0.000 0.214 417 A C 1.371 178.546 177.584 -0.683 0.000 1.160 417 A CA 0.520 52.185 52.037 -0.621 0.000 0.725 417 A CB -1.176 17.199 19.000 -1.041 0.000 0.784 417 A HN 0.669 nan 8.150 nan 0.000 0.472 418 G N -0.000 108.571 108.800 -0.381 0.000 2.441 418 G HA2 0.444 4.404 3.960 -0.000 0.000 0.243 418 G HA3 0.444 4.404 3.960 -0.000 0.000 0.243 418 G C -0.074 174.683 174.900 -0.239 0.000 1.281 418 G CA -0.426 44.542 45.100 -0.220 0.000 0.854 418 G HN 0.286 nan 8.290 nan 0.000 0.560 419 R N 1.220 121.582 120.500 -0.229 0.000 2.686 419 R HA 0.477 4.817 4.340 -0.000 0.000 0.283 419 R C -0.975 175.332 176.300 0.012 0.000 0.978 419 R CA -0.761 55.221 56.100 -0.197 0.000 0.897 419 R CB 2.265 32.216 30.300 -0.581 0.000 1.192 419 R HN 0.472 nan 8.270 nan 0.000 0.457 420 I N 2.054 122.664 120.570 0.066 0.000 2.447 420 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 420 I C -0.587 175.609 176.117 0.132 0.000 1.023 420 I CA -1.002 60.364 61.300 0.111 0.000 1.083 420 I CB 2.340 40.380 38.000 0.067 0.000 1.245 420 I HN 0.072 nan 8.210 nan 0.000 0.434 421 V N 4.915 124.931 119.914 0.171 0.000 2.540 421 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 421 V C -0.029 176.107 176.094 0.071 0.000 1.035 421 V CA -0.440 61.934 62.300 0.123 0.000 0.873 421 V CB 2.018 33.934 31.823 0.154 0.000 0.992 421 V HN 0.869 nan 8.190 nan 0.000 0.428 422 S N 3.749 119.419 115.700 -0.049 0.000 2.689 422 S HA 0.884 5.354 4.470 -0.000 0.000 0.306 422 S C -1.159 173.260 174.600 -0.301 0.000 1.104 422 S CA -0.657 57.528 58.200 -0.024 0.000 0.973 422 S CB 1.967 65.168 63.200 0.003 0.000 1.121 422 S HN 0.297 nan 8.310 nan 0.000 0.523 423 F N 1.077 121.049 119.950 0.038 0.000 2.529 423 F HA 0.435 4.961 4.527 -0.000 0.000 0.320 423 F C 0.014 175.813 175.800 -0.000 0.000 1.118 423 F CA -0.775 57.245 58.000 0.034 0.000 0.915 423 F CB 1.746 40.757 39.000 0.018 0.000 1.161 423 F HN 0.768 nan 8.300 nan 0.000 0.445 424 D N 1.248 121.713 120.400 0.109 0.000 2.423 424 D HA 0.459 5.099 4.640 -0.000 0.000 0.255 424 D C 1.120 177.465 176.300 0.075 0.000 1.174 424 D CA -0.391 53.641 54.000 0.054 0.000 1.008 424 D CB 0.695 41.492 40.800 -0.005 0.000 1.101 424 D HN 0.541 nan 8.370 nan 0.000 0.516 425 A N 0.557 123.398 122.820 0.036 0.000 1.927 425 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 425 A C 2.108 179.714 177.584 0.035 0.000 1.185 425 A CA 2.580 54.633 52.037 0.027 0.000 0.639 425 A CB -1.495 17.511 19.000 0.009 0.000 0.820 425 A HN 0.782 nan 8.150 nan 0.000 0.451 426 A N -1.927 120.915 122.820 0.036 0.000 2.235 426 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 426 A C 1.780 179.410 177.584 0.077 0.000 1.172 426 A CA 1.213 53.275 52.037 0.041 0.000 0.786 426 A CB -1.134 17.880 19.000 0.023 0.000 0.804 426 A HN 2.080 nan 8.150 nan 0.000 0.479 427 G N -1.793 107.081 108.800 0.123 0.000 2.137 427 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.237 427 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.237 427 G C 0.526 175.623 174.900 0.329 0.000 1.002 427 G CA 0.170 45.399 45.100 0.215 0.000 0.702 427 G HN 1.401 nan 8.290 nan 0.000 0.515 428 G N 0.279 109.203 108.800 0.208 0.000 2.338 428 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 428 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 428 G C 0.723 175.599 174.900 -0.039 0.000 1.140 428 G CA -0.208 44.951 45.100 0.098 0.000 0.860 428 G HN 0.882 nan 8.290 nan 0.000 0.470 429 W N 2.171 123.302 121.300 -0.282 0.000 2.161 429 W HA 0.544 5.204 4.660 -0.000 0.000 0.344 429 W C -0.785 175.497 176.519 -0.395 0.000 1.262 429 W CA -1.022 55.899 57.345 -0.708 0.000 1.270 429 W CB 0.602 29.692 29.460 -0.617 0.000 1.126 429 W HN 0.305 nan 8.180 nan 0.000 0.598 430 N N 2.294 120.869 118.700 -0.208 0.000 2.519 430 N HA 0.296 5.036 4.740 -0.000 0.000 0.291 430 N C -1.430 174.085 175.510 0.008 0.000 1.107 430 N CA -0.545 52.387 53.050 -0.196 0.000 0.904 430 N CB 1.641 40.006 38.487 -0.203 0.000 1.500 430 N HN 0.419 nan 8.380 nan 0.000 0.510 431 I N 2.173 122.799 120.570 0.093 0.000 2.416 431 I HA 0.071 4.241 4.170 -0.000 0.000 0.288 431 I C 0.517 176.644 176.117 0.017 0.000 1.051 431 I CA -0.189 61.196 61.300 0.141 0.000 1.375 431 I CB 0.699 38.837 38.000 0.230 0.000 1.407 431 I HN 0.160 nan 8.210 nan 0.000 0.516 432 E N 7.193 127.394 120.200 0.001 0.000 2.194 432 E HA 0.135 4.485 4.350 -0.000 0.000 0.284 432 E C 0.074 176.633 176.600 -0.069 0.000 1.035 432 E CA -0.054 56.310 56.400 -0.061 0.000 0.836 432 E CB 1.187 30.843 29.700 -0.073 0.000 1.070 432 E HN 0.484 nan 8.360 nan 0.000 0.401 433 E N 1.905 122.049 120.200 -0.093 0.000 2.538 433 E HA 0.049 4.399 4.350 -0.000 0.000 0.207 433 E C 0.263 176.792 176.600 -0.117 0.000 1.002 433 E CA 0.032 56.383 56.400 -0.081 0.000 0.952 433 E CB 0.625 30.291 29.700 -0.057 0.000 1.031 433 E HN 0.479 nan 8.360 nan 0.000 0.476 434 E N 0.112 120.187 120.200 -0.209 0.000 2.474 434 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 434 E C 1.028 177.368 176.600 -0.433 0.000 1.039 434 E CA 0.363 56.582 56.400 -0.301 0.000 0.881 434 E CB 0.725 30.181 29.700 -0.406 0.000 0.970 434 E HN 0.359 nan 8.360 nan 0.000 0.486 435 G N 1.091 109.686 108.800 -0.341 0.000 2.284 435 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 435 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 435 G C -0.037 174.684 174.900 -0.297 0.000 1.009 435 G CA 0.284 45.183 45.100 -0.335 0.000 0.625 435 G HN 0.311 nan 8.290 nan 0.000 0.501 436 Y N -1.633 118.470 120.300 -0.328 0.000 2.705 436 Y HA 0.878 5.427 4.550 -0.000 0.000 0.332 436 Y C -0.660 175.177 175.900 -0.105 0.000 1.221 436 Y CA -1.046 56.939 58.100 -0.193 0.000 1.059 436 Y CB 1.077 39.390 38.460 -0.246 0.000 1.298 436 Y HN 0.526 nan 8.280 nan 0.000 0.459 437 Q N 1.132 121.037 119.800 0.175 0.000 2.647 437 Q HA 0.814 5.153 4.340 -0.000 0.000 0.283 437 Q C -2.148 173.936 176.000 0.141 0.000 0.943 437 Q CA -0.103 55.762 55.803 0.102 0.000 0.813 437 Q CB 2.343 31.093 28.738 0.019 0.000 1.477 437 Q HN 1.382 nan 8.270 nan 0.000 0.393 438 A N 1.008 123.893 122.820 0.109 0.000 2.572 438 A HA 0.884 5.204 4.320 -0.000 0.000 0.295 438 A C -1.287 176.334 177.584 0.063 0.000 1.072 438 A CA -0.028 52.065 52.037 0.093 0.000 0.691 438 A CB 1.417 20.476 19.000 0.098 0.000 1.291 438 A HN 1.306 nan 8.150 nan 0.000 0.404 439 V N -1.122 118.826 119.914 0.058 0.000 2.962 439 V HA 1.037 5.157 4.120 -0.000 0.000 0.313 439 V C 0.256 176.372 176.094 0.037 0.000 1.099 439 V CA 0.083 62.408 62.300 0.041 0.000 0.971 439 V CB 0.933 32.780 31.823 0.040 0.000 1.028 439 V HN 2.887 nan 8.190 nan 0.000 0.430 440 G N 2.407 111.221 108.800 0.025 0.000 2.434 440 G HA2 0.109 4.069 3.960 -0.000 0.000 0.671 440 G HA3 0.109 4.069 3.960 -0.000 0.000 0.671 440 G C 0.473 175.390 174.900 0.029 0.000 1.280 440 G CA 0.321 45.436 45.100 0.026 0.000 0.975 440 G HN 2.240 nan 8.290 nan 0.000 0.510 441 S N -1.245 114.477 115.700 0.038 0.000 2.474 441 S HA 0.216 4.685 4.470 -0.000 0.000 0.235 441 S C 1.963 176.624 174.600 0.101 0.000 0.997 441 S CA 1.821 60.051 58.200 0.051 0.000 0.949 441 S CB 0.155 63.387 63.200 0.054 0.000 0.766 441 S HN 2.124 nan 8.310 nan 0.000 0.517 442 G N 1.114 109.989 108.800 0.125 0.000 3.393 442 G HA2 0.256 4.216 3.960 -0.000 0.000 0.255 442 G HA3 0.256 4.216 3.960 -0.000 0.000 0.255 442 G C 1.182 176.185 174.900 0.171 0.000 1.097 442 G CA 0.296 45.542 45.100 0.244 0.000 0.780 442 G HN 0.610 nan 8.290 nan 0.000 0.540 443 S N 0.387 116.126 115.700 0.064 0.000 2.399 443 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 443 S C 2.122 176.716 174.600 -0.011 0.000 1.022 443 S CA 0.576 58.798 58.200 0.037 0.000 0.983 443 S CB -0.176 63.037 63.200 0.021 0.000 0.803 443 S HN 0.068 nan 8.310 nan 0.000 0.480 444 L N 0.471 121.607 121.223 -0.145 0.000 2.156 444 L HA 0.247 4.587 4.340 -0.000 0.000 0.208 444 L C 2.162 178.920 176.870 -0.185 0.000 1.095 444 L CA 1.121 55.823 54.840 -0.231 0.000 0.770 444 L CB -1.642 40.176 42.059 -0.402 0.000 0.914 444 L HN 0.280 nan 8.230 nan 0.000 0.439 445 F N -0.368 119.593 119.950 0.018 0.000 2.206 445 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 445 F C 2.454 178.262 175.800 0.013 0.000 1.090 445 F CA 0.895 58.903 58.000 0.013 0.000 1.323 445 F CB -1.175 37.827 39.000 0.004 0.000 1.028 445 F HN 0.049 nan 8.300 nan 0.000 0.492 446 A N -0.025 122.915 122.820 0.200 0.000 1.930 446 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 446 A C 2.237 179.852 177.584 0.052 0.000 1.175 446 A CA 1.332 53.438 52.037 0.115 0.000 0.627 446 A CB -0.515 18.548 19.000 0.104 0.000 0.815 446 A HN 0.286 nan 8.150 nan 0.000 0.443 447 K N -0.241 120.201 120.400 0.071 0.000 2.103 447 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 447 K C 2.162 178.795 176.600 0.056 0.000 1.052 447 K CA 1.286 57.634 56.287 0.101 0.000 0.945 447 K CB -0.088 32.518 32.500 0.177 0.000 0.722 447 K HN 0.399 nan 8.250 nan 0.000 0.443 448 S N 0.347 116.081 115.700 0.057 0.000 2.428 448 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 448 S C 1.925 176.545 174.600 0.033 0.000 1.014 448 S CA 1.001 59.236 58.200 0.057 0.000 0.957 448 S CB 0.019 63.263 63.200 0.073 0.000 0.784 448 S HN 0.285 nan 8.310 nan 0.000 0.499 449 S N 1.296 117.011 115.700 0.025 0.000 2.377 449 S HA 0.093 4.563 4.470 -0.000 0.000 0.223 449 S C 1.872 176.427 174.600 -0.074 0.000 1.030 449 S CA 0.708 58.914 58.200 0.011 0.000 0.970 449 S CB -0.267 62.960 63.200 0.045 0.000 0.830 449 S HN 0.419 nan 8.310 nan 0.000 0.473 450 M N 0.963 120.439 119.600 -0.207 0.000 2.296 450 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 450 M C 2.257 178.267 176.300 -0.484 0.000 1.064 450 M CA 1.194 56.222 55.300 -0.453 0.000 1.109 450 M CB -0.243 31.812 32.600 -0.908 0.000 1.396 450 M HN 0.317 nan 8.290 nan 0.000 0.430 451 K N 0.524 120.752 120.400 -0.286 0.000 2.097 451 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 451 K C 1.737 178.369 176.600 0.053 0.000 1.049 451 K CA 1.141 57.430 56.287 0.004 0.000 0.933 451 K CB 0.212 32.778 32.500 0.109 0.000 0.717 451 K HN 0.108 nan 8.250 nan 0.000 0.442 452 K N 0.191 120.602 120.400 0.019 0.000 2.361 452 K HA 0.042 4.362 4.320 -0.000 0.000 0.196 452 K C 1.702 178.322 176.600 0.032 0.000 1.039 452 K CA 0.576 56.884 56.287 0.036 0.000 1.001 452 K CB 0.389 32.907 32.500 0.029 0.000 0.795 452 K HN 0.254 nan 8.250 nan 0.000 0.495 453 L N -1.008 120.226 121.223 0.018 0.000 2.638 453 L HA 0.100 4.440 4.340 -0.000 0.000 0.232 453 L C 1.851 178.750 176.870 0.049 0.000 1.099 453 L CA -0.051 54.801 54.840 0.020 0.000 0.883 453 L CB -0.121 41.938 42.059 0.000 0.000 1.136 453 L HN -0.034 nan 8.230 nan 0.000 0.492 454 Y N 1.661 121.925 120.300 -0.060 0.000 2.333 454 Y HA -0.271 4.278 4.550 -0.000 0.000 0.290 454 Y C 2.792 178.717 175.900 0.041 0.000 1.144 454 Y CA 1.342 59.438 58.100 -0.007 0.000 1.228 454 Y CB -0.115 38.370 38.460 0.041 0.000 0.985 454 Y HN 0.273 nan 8.280 nan 0.000 0.542 455 S N -0.728 114.951 115.700 -0.034 0.000 2.442 455 S HA -0.243 4.226 4.470 -0.000 0.000 0.236 455 S C 1.603 176.133 174.600 -0.117 0.000 1.007 455 S CA 1.340 59.490 58.200 -0.082 0.000 0.965 455 S CB -0.539 62.661 63.200 -0.000 0.000 0.773 455 S HN 0.670 nan 8.310 nan 0.000 0.504 456 Q N 0.647 120.389 119.800 -0.097 0.000 2.472 456 Q HA 0.185 4.525 4.340 -0.000 0.000 0.208 456 Q C -0.263 175.671 176.000 -0.110 0.000 0.958 456 Q CA 0.210 55.964 55.803 -0.082 0.000 0.932 456 Q CB -0.014 28.694 28.738 -0.050 0.000 1.007 456 Q HN 0.406 nan 8.270 nan 0.000 0.508 457 V N 1.887 121.684 119.914 -0.194 0.000 2.427 457 V HA 0.026 4.146 4.120 -0.000 0.000 0.268 457 V C 1.041 177.053 176.094 -0.137 0.000 1.046 457 V CA 0.813 63.011 62.300 -0.171 0.000 0.970 457 V CB 0.928 32.611 31.823 -0.233 0.000 1.001 457 V HN 0.359 nan 8.190 nan 0.000 0.476 458 T N -0.758 113.757 114.554 -0.066 0.000 3.016 458 T HA 0.265 4.614 4.350 -0.000 0.000 0.271 458 T C 0.054 174.764 174.700 0.017 0.000 0.968 458 T CA 0.302 62.386 62.100 -0.027 0.000 0.891 458 T CB 0.331 69.178 68.868 -0.034 0.000 1.149 458 T HN 0.701 nan 8.240 nan 0.000 0.524 459 D N -0.895 119.497 120.400 -0.014 0.000 2.792 459 D HA 0.342 4.982 4.640 -0.000 0.000 0.335 459 D C 1.351 177.393 176.300 -0.431 0.000 1.353 459 D CA -0.118 53.844 54.000 -0.063 0.000 0.839 459 D CB 0.571 41.335 40.800 -0.060 0.000 1.396 459 D HN -0.019 nan 8.370 nan 0.000 0.479 460 G N -0.356 108.003 108.800 -0.736 0.000 2.469 460 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.219 460 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.219 460 G C 1.031 175.624 174.900 -0.511 0.000 1.150 460 G CA 1.594 46.046 45.100 -1.080 0.000 0.763 460 G HN 0.649 nan 8.290 nan 0.000 0.561 461 D N 0.179 120.406 120.400 -0.289 0.000 2.137 461 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 461 D C 2.789 179.007 176.300 -0.136 0.000 0.970 461 D CA 1.528 55.424 54.000 -0.174 0.000 0.837 461 D CB -0.020 40.708 40.800 -0.121 0.000 0.981 461 D HN 0.355 nan 8.370 nan 0.000 0.475 462 S N -0.816 114.807 115.700 -0.130 0.000 2.402 462 S HA -0.020 4.449 4.470 -0.000 0.000 0.229 462 S C 2.256 176.816 174.600 -0.066 0.000 1.021 462 S CA 0.898 59.046 58.200 -0.087 0.000 0.974 462 S CB -0.867 62.287 63.200 -0.076 0.000 0.800 462 S HN 0.302 nan 8.310 nan 0.000 0.484 463 G N 2.121 110.865 108.800 -0.093 0.000 2.421 463 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 463 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 463 G C 1.353 176.261 174.900 0.013 0.000 1.171 463 G CA 1.014 46.113 45.100 -0.002 0.000 0.775 463 G HN 0.465 nan 8.290 nan 0.000 0.543 464 L N 0.644 121.839 121.223 -0.048 0.000 2.083 464 L HA 0.055 4.395 4.340 -0.000 0.000 0.209 464 L C 2.720 179.583 176.870 -0.012 0.000 1.083 464 L CA 2.108 56.935 54.840 -0.022 0.000 0.752 464 L CB -0.515 41.511 42.059 -0.054 0.000 0.899 464 L HN 0.253 nan 8.230 nan 0.000 0.433 465 R N -1.204 119.277 120.500 -0.031 0.000 2.075 465 R HA -0.111 4.228 4.340 -0.000 0.000 0.232 465 R C 2.068 178.365 176.300 -0.004 0.000 1.126 465 R CA 1.718 57.802 56.100 -0.027 0.000 0.963 465 R CB -0.242 30.032 30.300 -0.044 0.000 0.858 465 R HN 0.339 nan 8.270 nan 0.000 0.435 466 V N 1.115 121.034 119.914 0.009 0.000 2.358 466 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 466 V C 2.492 178.612 176.094 0.043 0.000 1.047 466 V CA 1.808 64.124 62.300 0.026 0.000 1.035 466 V CB -0.555 31.296 31.823 0.047 0.000 0.658 466 V HN 0.529 nan 8.190 nan 0.000 0.452 467 A N -0.202 122.654 122.820 0.060 0.000 1.902 467 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 467 A C 2.362 179.988 177.584 0.070 0.000 1.181 467 A CA 2.173 54.253 52.037 0.072 0.000 0.623 467 A CB -0.653 18.398 19.000 0.084 0.000 0.818 467 A HN 0.351 nan 8.150 nan 0.000 0.443 468 V N -0.234 119.716 119.914 0.061 0.000 2.427 468 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 468 V C 2.450 178.605 176.094 0.103 0.000 1.051 468 V CA 2.176 64.523 62.300 0.079 0.000 1.048 468 V CB -0.637 31.219 31.823 0.054 0.000 0.666 468 V HN 0.758 nan 8.190 nan 0.000 0.456 469 E N 0.184 120.424 120.200 0.068 0.000 2.152 469 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 469 E C 2.239 178.914 176.600 0.126 0.000 0.983 469 E CA 1.038 57.487 56.400 0.083 0.000 0.818 469 E CB -0.163 29.548 29.700 0.018 0.000 0.758 469 E HN 0.569 nan 8.360 nan 0.000 0.467 470 A N 0.921 123.792 122.820 0.084 0.000 1.902 470 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 470 A C 2.139 179.785 177.584 0.103 0.000 1.181 470 A CA 0.992 53.074 52.037 0.075 0.000 0.623 470 A CB -0.598 18.424 19.000 0.037 0.000 0.818 470 A HN 0.296 nan 8.150 nan 0.000 0.443 471 L N -2.261 119.027 121.223 0.109 0.000 2.093 471 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 471 L C 2.575 179.503 176.870 0.097 0.000 1.085 471 L CA 1.661 56.560 54.840 0.099 0.000 0.755 471 L CB -0.574 41.544 42.059 0.099 0.000 0.904 471 L HN 0.597 nan 8.230 nan 0.000 0.435 472 Y N 0.976 121.292 120.300 0.027 0.000 2.181 472 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 472 Y C 2.363 178.259 175.900 -0.006 0.000 1.146 472 Y CA 1.772 59.880 58.100 0.013 0.000 1.164 472 Y CB -0.103 38.367 38.460 0.017 0.000 0.982 472 Y HN 0.200 nan 8.280 nan 0.000 0.515 473 D N -0.214 120.263 120.400 0.127 0.000 2.178 473 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 473 D C 2.205 178.470 176.300 -0.058 0.000 0.974 473 D CA 1.178 55.201 54.000 0.038 0.000 0.841 473 D CB -0.285 40.578 40.800 0.105 0.000 0.953 473 D HN 0.491 nan 8.370 nan 0.000 0.478 474 A N 1.068 123.894 122.820 0.011 0.000 1.898 474 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 474 A C 2.303 179.830 177.584 -0.095 0.000 1.181 474 A CA 1.957 54.021 52.037 0.045 0.000 0.620 474 A CB -0.492 18.573 19.000 0.108 0.000 0.819 474 A HN 0.229 nan 8.150 nan 0.000 0.442 475 A N -0.432 122.301 122.820 -0.145 0.000 1.929 475 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 475 A C 1.821 179.236 177.584 -0.282 0.000 1.176 475 A CA 1.874 53.792 52.037 -0.198 0.000 0.628 475 A CB -0.549 18.324 19.000 -0.211 0.000 0.816 475 A HN 0.456 nan 8.150 nan 0.000 0.444 476 D N -0.214 119.966 120.400 -0.367 0.000 2.178 476 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 476 D C 0.888 176.979 176.300 -0.349 0.000 0.980 476 D CA 1.378 55.164 54.000 -0.356 0.000 0.842 476 D CB -0.009 40.592 40.800 -0.332 0.000 0.948 476 D HN 0.401 nan 8.370 nan 0.000 0.472 477 D N -1.019 119.078 120.400 -0.506 0.000 2.454 477 D HA 0.043 4.683 4.640 -0.000 0.000 0.214 477 D C -0.381 175.531 176.300 -0.646 0.000 1.088 477 D CA 0.065 53.596 54.000 -0.782 0.000 0.855 477 D CB 0.540 40.387 40.800 -1.589 0.000 1.025 477 D HN 0.173 nan 8.370 nan 0.000 0.502 478 D N -0.027 120.157 120.400 -0.361 0.000 2.471 478 D HA 0.076 4.715 4.640 -0.000 0.000 0.245 478 D C 1.187 177.446 176.300 -0.070 0.000 1.116 478 D CA -0.394 53.560 54.000 -0.077 0.000 0.853 478 D CB 1.443 42.316 40.800 0.121 0.000 1.123 478 D HN -0.192 nan 8.370 nan 0.000 0.540 479 S N 2.543 118.214 115.700 -0.050 0.000 2.469 479 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 479 S C 1.738 176.321 174.600 -0.028 0.000 0.998 479 S CA 0.710 58.881 58.200 -0.047 0.000 0.957 479 S CB -0.092 63.086 63.200 -0.036 0.000 0.764 479 S HN 0.436 nan 8.310 nan 0.000 0.514 480 A N 0.630 123.447 122.820 -0.005 0.000 2.218 480 A HA 0.329 4.648 4.320 -0.000 0.000 0.209 480 A C 1.007 178.592 177.584 0.002 0.000 1.168 480 A CA 0.331 52.370 52.037 0.004 0.000 0.804 480 A CB -0.248 18.764 19.000 0.020 0.000 0.834 480 A HN 0.459 nan 8.150 nan 0.000 0.482 481 T N 0.379 114.929 114.554 -0.006 0.000 2.824 481 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 481 T C 0.274 174.951 174.700 -0.038 0.000 0.995 481 T CA 0.022 62.118 62.100 -0.007 0.000 1.009 481 T CB 1.563 70.436 68.868 0.009 0.000 0.955 481 T HN 0.302 nan 8.240 nan 0.000 0.452 482 G N 1.460 110.240 108.800 -0.033 0.000 2.325 482 G HA2 0.548 4.508 3.960 -0.000 0.000 0.298 482 G HA3 0.548 4.508 3.960 -0.000 0.000 0.298 482 G C 0.453 175.316 174.900 -0.062 0.000 1.134 482 G CA -0.627 44.441 45.100 -0.053 0.000 0.876 482 G HN 0.874 nan 8.290 nan 0.000 0.452 483 G N 1.889 110.631 108.800 -0.098 0.000 2.616 483 G HA2 0.507 4.467 3.960 -0.000 0.000 0.268 483 G HA3 0.507 4.467 3.960 -0.000 0.000 0.268 483 G C -2.351 172.514 174.900 -0.059 0.000 1.213 483 G CA -0.966 44.074 45.100 -0.099 0.000 0.926 483 G HN 0.509 nan 8.290 nan 0.000 0.523 484 P HA 0.111 nan 4.420 nan 0.000 0.264 484 P C -0.802 176.378 177.300 -0.200 0.000 1.193 484 P CA 0.123 63.177 63.100 -0.077 0.000 0.763 484 P CB 0.778 32.602 31.700 0.207 0.000 0.810 485 D N 3.314 123.459 120.400 -0.424 0.000 2.454 485 D HA 0.122 4.761 4.640 -0.000 0.000 0.225 485 D C 0.872 176.954 176.300 -0.364 0.000 1.081 485 D CA -0.229 53.593 54.000 -0.296 0.000 0.864 485 D CB 0.550 41.206 40.800 -0.240 0.000 1.040 485 D HN 0.203 nan 8.370 nan 0.000 0.517 486 L N 2.741 123.869 121.223 -0.160 0.000 2.240 486 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 486 L C 2.227 179.089 176.870 -0.015 0.000 1.106 486 L CA 0.259 55.083 54.840 -0.026 0.000 0.793 486 L CB -0.037 42.061 42.059 0.065 0.000 0.927 486 L HN 0.294 nan 8.230 nan 0.000 0.446 487 V N 0.175 120.065 119.914 -0.041 0.000 2.307 487 V HA -0.222 3.897 4.120 -0.000 0.000 0.245 487 V C 2.362 178.437 176.094 -0.031 0.000 1.045 487 V CA 1.771 64.055 62.300 -0.025 0.000 1.024 487 V CB -0.484 31.323 31.823 -0.028 0.000 0.651 487 V HN 0.437 nan 8.190 nan 0.000 0.449 488 R N -0.222 120.238 120.500 -0.067 0.000 2.300 488 R HA 0.260 4.600 4.340 -0.000 0.000 0.199 488 R C 1.448 177.715 176.300 -0.055 0.000 0.920 488 R CA 0.630 56.696 56.100 -0.058 0.000 1.046 488 R CB 0.253 30.509 30.300 -0.072 0.000 0.984 488 R HN 0.576 nan 8.270 nan 0.000 0.493 489 G N 2.114 110.862 108.800 -0.087 0.000 2.246 489 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.273 489 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.273 489 G C -0.056 174.768 174.900 -0.126 0.000 1.055 489 G CA -0.030 45.077 45.100 0.011 0.000 0.851 489 G HN 0.240 nan 8.290 nan 0.000 0.500 490 I N -0.447 119.831 120.570 -0.487 0.000 2.378 490 I HA 0.708 4.878 4.170 -0.000 0.000 0.291 490 I C -0.058 175.626 176.117 -0.721 0.000 0.992 490 I CA -0.943 60.144 61.300 -0.354 0.000 1.154 490 I CB 1.174 39.061 38.000 -0.189 0.000 1.315 490 I HN -0.009 nan 8.210 nan 0.000 0.448 491 F N 5.295 125.252 119.950 0.011 0.000 2.603 491 F HA 0.557 5.084 4.527 -0.000 0.000 0.317 491 F C -2.288 173.519 175.800 0.011 0.000 1.066 491 F CA -2.437 55.573 58.000 0.016 0.000 0.941 491 F CB 1.155 40.164 39.000 0.015 0.000 1.291 491 F HN 0.179 nan 8.300 nan 0.000 0.472 492 P HA 0.070 nan 4.420 nan 0.000 0.267 492 P C -0.461 176.899 177.300 0.100 0.000 1.201 492 P CA 0.044 63.213 63.100 0.114 0.000 0.775 492 P CB 0.383 32.154 31.700 0.118 0.000 0.854 493 T N -0.888 113.695 114.554 0.048 0.000 2.943 493 T HA 0.813 5.163 4.350 -0.000 0.000 0.284 493 T C -0.533 174.176 174.700 0.016 0.000 1.015 493 T CA -0.775 61.336 62.100 0.018 0.000 1.042 493 T CB 1.522 70.368 68.868 -0.036 0.000 1.055 493 T HN 0.454 nan 8.240 nan 0.000 0.500 494 A N 0.873 123.698 122.820 0.009 0.000 2.574 494 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 494 A C -1.236 176.359 177.584 0.019 0.000 1.062 494 A CA -0.797 51.253 52.037 0.023 0.000 0.686 494 A CB 1.705 20.725 19.000 0.034 0.000 1.285 494 A HN 0.879 nan 8.150 nan 0.000 0.403 495 V N 2.067 122.006 119.914 0.042 0.000 2.680 495 V HA 0.620 4.740 4.120 -0.000 0.000 0.309 495 V C -0.598 175.547 176.094 0.084 0.000 1.052 495 V CA -0.442 61.889 62.300 0.052 0.000 0.908 495 V CB 1.833 33.693 31.823 0.061 0.000 1.001 495 V HN 0.822 nan 8.190 nan 0.000 0.431 496 I N 5.139 125.758 120.570 0.082 0.000 2.465 496 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 496 I C -1.285 174.902 176.117 0.116 0.000 1.014 496 I CA -0.608 60.769 61.300 0.128 0.000 1.093 496 I CB 1.472 39.531 38.000 0.099 0.000 1.267 496 I HN 0.556 nan 8.210 nan 0.000 0.431 497 I N 6.730 127.394 120.570 0.156 0.000 2.499 497 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 497 I C -1.327 174.816 176.117 0.043 0.000 1.048 497 I CA -0.518 60.839 61.300 0.095 0.000 1.062 497 I CB 1.795 39.887 38.000 0.152 0.000 1.238 497 I HN 0.530 nan 8.210 nan 0.000 0.426 498 D N 4.516 124.833 120.400 -0.138 0.000 2.837 498 D HA 0.472 5.112 4.640 -0.000 0.000 0.294 498 D C 0.835 176.624 176.300 -0.851 0.000 1.158 498 D CA -0.495 53.233 54.000 -0.453 0.000 1.073 498 D CB 0.778 41.499 40.800 -0.132 0.000 1.419 498 D HN 0.368 nan 8.370 nan 0.000 0.584 499 A N -0.587 121.708 122.820 -0.875 0.000 2.024 499 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 499 A C 1.188 178.738 177.584 -0.058 0.000 1.164 499 A CA 1.715 53.451 52.037 -0.501 0.000 0.643 499 A CB -0.770 18.126 19.000 -0.173 0.000 0.806 499 A HN 0.522 nan 8.150 nan 0.000 0.451 500 D N -0.815 119.531 120.400 -0.089 0.000 2.340 500 D HA 0.359 4.999 4.640 -0.000 0.000 0.220 500 D C 1.071 177.288 176.300 -0.138 0.000 1.039 500 D CA 1.225 55.197 54.000 -0.046 0.000 0.866 500 D CB 0.115 40.887 40.800 -0.047 0.000 0.913 500 D HN 0.625 nan 8.370 nan 0.000 0.523 501 G N 0.443 109.098 108.800 -0.242 0.000 2.592 501 G HA2 0.115 4.075 3.960 -0.000 0.000 0.684 501 G HA3 0.115 4.075 3.960 -0.000 0.000 0.684 501 G C -0.712 174.031 174.900 -0.262 0.000 1.291 501 G CA -0.513 44.264 45.100 -0.538 0.000 0.891 501 G HN 0.337 nan 8.290 nan 0.000 0.544 502 A N -0.652 122.022 122.820 -0.243 0.000 2.320 502 A HA 0.880 5.200 4.320 -0.000 0.000 0.287 502 A C 0.578 178.127 177.584 -0.058 0.000 1.181 502 A CA 0.371 52.359 52.037 -0.082 0.000 0.831 502 A CB 0.621 19.602 19.000 -0.031 0.000 1.102 502 A HN 2.367 nan 8.150 nan 0.000 0.513 503 V N 0.080 119.982 119.914 -0.020 0.000 2.925 503 V HA 0.515 4.635 4.120 -0.000 0.000 0.311 503 V C -0.818 175.278 176.094 0.003 0.000 1.104 503 V CA -1.200 61.092 62.300 -0.015 0.000 0.954 503 V CB 1.953 33.763 31.823 -0.022 0.000 1.022 503 V HN 0.734 nan 8.190 nan 0.000 0.427 504 D N 2.305 122.706 120.400 0.001 0.000 2.390 504 D HA 0.329 4.969 4.640 -0.000 0.000 0.249 504 D C 0.023 176.321 176.300 -0.003 0.000 1.144 504 D CA 0.202 54.202 54.000 -0.000 0.000 0.880 504 D CB 2.108 42.906 40.800 -0.004 0.000 1.182 504 D HN 0.513 nan 8.370 nan 0.000 0.451 505 V N 4.718 124.631 119.914 -0.002 0.000 2.614 505 V HA 0.128 4.248 4.120 -0.000 0.000 0.291 505 V C -1.825 174.260 176.094 -0.014 0.000 1.049 505 V CA -1.259 61.036 62.300 -0.009 0.000 1.038 505 V CB 0.855 32.674 31.823 -0.007 0.000 0.980 505 V HN 0.411 nan 8.190 nan 0.000 0.481 506 P HA 0.092 nan 4.420 nan 0.000 0.268 506 P C 0.862 178.141 177.300 -0.035 0.000 1.204 506 P CA -0.103 62.982 63.100 -0.025 0.000 0.768 506 P CB 0.610 32.291 31.700 -0.032 0.000 0.842 507 E N 2.000 122.187 120.200 -0.022 0.000 2.160 507 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 507 E C 1.533 178.060 176.600 -0.121 0.000 0.991 507 E CA 1.769 58.152 56.400 -0.027 0.000 0.810 507 E CB -0.015 29.705 29.700 0.032 0.000 0.742 507 E HN 0.538 nan 8.360 nan 0.000 0.466 508 S N 0.399 116.038 115.700 -0.101 0.000 2.368 508 S HA -0.225 4.244 4.470 -0.000 0.000 0.225 508 S C 2.038 176.538 174.600 -0.167 0.000 1.030 508 S CA 1.216 59.334 58.200 -0.136 0.000 0.999 508 S CB -0.351 62.800 63.200 -0.083 0.000 0.844 508 S HN 0.165 nan 8.310 nan 0.000 0.459 509 R N 1.381 121.806 120.500 -0.124 0.000 2.075 509 R HA 0.181 4.521 4.340 -0.000 0.000 0.232 509 R C 2.106 178.319 176.300 -0.145 0.000 1.126 509 R CA 1.569 57.599 56.100 -0.116 0.000 0.963 509 R CB -0.907 29.345 30.300 -0.080 0.000 0.858 509 R HN 0.573 nan 8.270 nan 0.000 0.435 510 I N 0.491 120.970 120.570 -0.151 0.000 2.179 510 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 510 I C 2.382 178.307 176.117 -0.320 0.000 1.088 510 I CA 1.445 62.657 61.300 -0.147 0.000 1.357 510 I CB -0.460 37.507 38.000 -0.054 0.000 1.051 510 I HN 0.303 nan 8.210 nan 0.000 0.409 511 A N 0.334 122.764 122.820 -0.650 0.000 1.917 511 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 511 A C 2.224 179.501 177.584 -0.512 0.000 1.182 511 A CA 2.110 53.459 52.037 -1.146 0.000 0.633 511 A CB -0.681 17.607 19.000 -1.187 0.000 0.819 511 A HN 0.471 nan 8.150 nan 0.000 0.448 512 E N -0.310 119.707 120.200 -0.305 0.000 2.051 512 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 512 E C 1.975 178.494 176.600 -0.135 0.000 0.991 512 E CA 1.238 57.532 56.400 -0.176 0.000 0.799 512 E CB -0.292 29.328 29.700 -0.133 0.000 0.748 512 E HN 0.635 nan 8.360 nan 0.000 0.449 513 L N 0.508 121.654 121.223 -0.128 0.000 2.079 513 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 513 L C 2.541 179.361 176.870 -0.083 0.000 1.081 513 L CA 1.078 55.863 54.840 -0.092 0.000 0.752 513 L CB -0.497 41.518 42.059 -0.073 0.000 0.896 513 L HN 0.166 nan 8.230 nan 0.000 0.433 514 A N 0.163 122.943 122.820 -0.068 0.000 1.902 514 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 514 A C 2.399 179.974 177.584 -0.015 0.000 1.181 514 A CA 1.464 53.507 52.037 0.010 0.000 0.623 514 A CB -0.418 18.699 19.000 0.195 0.000 0.818 514 A HN 0.325 nan 8.150 nan 0.000 0.443 515 R N -0.540 119.943 120.500 -0.028 0.000 2.092 515 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 515 R C 2.416 178.682 176.300 -0.058 0.000 1.119 515 R CA 1.150 57.239 56.100 -0.018 0.000 0.970 515 R CB -0.406 29.881 30.300 -0.022 0.000 0.864 515 R HN 0.495 nan 8.270 nan 0.000 0.440 516 A N 0.898 123.672 122.820 -0.077 0.000 1.969 516 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 516 A C 2.085 179.599 177.584 -0.116 0.000 1.169 516 A CA 1.040 53.028 52.037 -0.082 0.000 0.635 516 A CB -0.349 18.606 19.000 -0.075 0.000 0.810 516 A HN 0.168 nan 8.150 nan 0.000 0.445 517 I N -0.379 120.091 120.570 -0.167 0.000 2.315 517 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 517 I C 2.201 178.113 176.117 -0.341 0.000 1.117 517 I CA 1.148 62.282 61.300 -0.277 0.000 1.404 517 I CB -0.186 37.580 38.000 -0.389 0.000 1.071 517 I HN 0.298 nan 8.210 nan 0.000 0.419 518 I N 0.148 120.549 120.570 -0.283 0.000 2.286 518 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 518 I C 2.542 178.606 176.117 -0.089 0.000 1.104 518 I CA 1.090 62.282 61.300 -0.181 0.000 1.397 518 I CB -0.230 37.740 38.000 -0.049 0.000 1.072 518 I HN 0.175 nan 8.210 nan 0.000 0.417 519 E N 0.845 121.001 120.200 -0.073 0.000 2.051 519 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 519 E C 2.282 178.853 176.600 -0.049 0.000 0.991 519 E CA 1.781 58.154 56.400 -0.046 0.000 0.799 519 E CB -0.202 29.473 29.700 -0.041 0.000 0.748 519 E HN 0.277 nan 8.360 nan 0.000 0.449 520 S N -0.416 115.243 115.700 -0.069 0.000 2.399 520 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 520 S C 1.826 176.396 174.600 -0.050 0.000 1.022 520 S CA 1.105 59.269 58.200 -0.060 0.000 0.983 520 S CB -0.193 62.963 63.200 -0.073 0.000 0.803 520 S HN 0.253 nan 8.310 nan 0.000 0.480 521 R N 1.012 121.475 120.500 -0.062 0.000 2.246 521 R HA 0.149 4.489 4.340 -0.000 0.000 0.199 521 R C 0.968 177.267 176.300 -0.001 0.000 0.984 521 R CA 0.587 56.671 56.100 -0.027 0.000 1.015 521 R CB 0.060 30.347 30.300 -0.022 0.000 0.930 521 R HN 0.533 nan 8.270 nan 0.000 0.475 522 S N 0.000 115.696 115.700 -0.006 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 0.004 0.000 1.107 522 S CB 0.000 63.204 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517