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 2ux0_1_F DATA FIRST_RESID 387 DATA SEQUENCE TEDEDLKVRK QEIIKITEQL IEAINNGDFE AYTKICDPGL TSFEPEALGN DATA SEQUENCE LVEGMDFHKF YFENLLSKNS KPIHTTILNP HVHVIGEDAA CIAYIRLTQY DATA SEQUENCE IDGQGRPRTS QSEETRVWHR RDGKWLNVHY HCSG 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 387 T HA 0.000 nan 4.350 nan 0.000 0.228 387 T C 0.000 174.702 174.700 0.004 0.000 1.109 387 T CA 0.000 62.101 62.100 0.002 0.000 1.349 387 T CB 0.000 68.870 68.868 0.003 0.000 0.612 388 E N 1.646 121.849 120.200 0.004 0.000 2.099 388 E HA 0.160 4.513 4.350 0.005 0.000 0.191 388 E C 1.423 178.026 176.600 0.005 0.000 0.962 388 E CA 1.401 57.805 56.400 0.007 0.000 0.826 388 E CB -0.154 29.551 29.700 0.009 0.000 0.788 388 E HN 0.485 nan 8.360 nan 0.000 0.461 389 D N 0.906 121.307 120.400 0.001 0.000 2.117 389 D HA -0.130 4.513 4.640 0.005 0.000 0.198 389 D C 2.118 178.412 176.300 -0.009 0.000 0.982 389 D CA 1.908 55.905 54.000 -0.004 0.000 0.828 389 D CB -0.458 40.339 40.800 -0.005 0.000 0.967 389 D HN 0.363 nan 8.370 nan 0.000 0.464 390 E N 1.318 121.514 120.200 -0.007 0.000 2.106 390 E HA -0.206 4.147 4.350 0.005 0.000 0.192 390 E C 1.748 178.342 176.600 -0.009 0.000 0.984 390 E CA 1.380 57.774 56.400 -0.010 0.000 0.806 390 E CB -0.868 28.828 29.700 -0.007 0.000 0.750 390 E HN 0.279 nan 8.360 nan 0.000 0.458 391 D N -0.375 120.024 120.400 -0.003 0.000 2.104 391 D HA -0.131 4.513 4.640 0.005 0.000 0.194 391 D C 2.133 178.433 176.300 -0.000 0.000 0.994 391 D CA 1.596 55.597 54.000 0.003 0.000 0.830 391 D CB -0.004 40.803 40.800 0.011 0.000 0.959 391 D HN 0.350 nan 8.370 nan 0.000 0.452 392 L N 1.401 122.622 121.223 -0.004 0.000 2.017 392 L HA -0.168 4.176 4.340 0.005 0.000 0.208 392 L C 2.432 179.280 176.870 -0.035 0.000 1.073 392 L CA 1.541 56.374 54.840 -0.013 0.000 0.745 392 L CB -0.311 41.740 42.059 -0.013 0.000 0.894 392 L HN -0.109 nan 8.230 nan 0.000 0.432 393 K N -0.909 119.468 120.400 -0.037 0.000 2.020 393 K HA -0.217 4.106 4.320 0.005 0.000 0.212 393 K C 1.909 178.476 176.600 -0.055 0.000 1.050 393 K CA 2.275 58.532 56.287 -0.050 0.000 0.929 393 K CB -0.238 32.239 32.500 -0.039 0.000 0.714 393 K HN 0.239 nan 8.250 nan 0.000 0.443 394 V N 0.890 120.781 119.914 -0.039 0.000 2.287 394 V HA -0.252 3.871 4.120 0.005 0.000 0.248 394 V C 2.533 178.597 176.094 -0.050 0.000 1.053 394 V CA 2.201 64.479 62.300 -0.037 0.000 1.027 394 V CB -0.549 31.265 31.823 -0.016 0.000 0.646 394 V HN 0.367 nan 8.190 nan 0.000 0.447 395 R N 0.275 120.754 120.500 -0.035 0.000 2.081 395 R HA -0.135 4.208 4.340 0.005 0.000 0.235 395 R C 2.315 178.534 176.300 -0.136 0.000 1.131 395 R CA 1.597 57.671 56.100 -0.043 0.000 0.960 395 R CB -0.330 29.980 30.300 0.017 0.000 0.856 395 R HN 0.470 nan 8.270 nan 0.000 0.436 396 K N -0.887 119.439 120.400 -0.123 0.000 2.032 396 K HA -0.232 4.091 4.320 0.005 0.000 0.209 396 K C 2.269 178.757 176.600 -0.186 0.000 1.048 396 K CA 1.802 57.992 56.287 -0.162 0.000 0.927 396 K CB -0.219 32.196 32.500 -0.142 0.000 0.712 396 K HN 0.108 nan 8.250 nan 0.000 0.441 397 Q N 0.883 120.594 119.800 -0.148 0.000 2.167 397 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 397 Q C 1.919 177.804 176.000 -0.192 0.000 0.970 397 Q CA 1.559 57.274 55.803 -0.147 0.000 0.855 397 Q CB -0.018 28.658 28.738 -0.103 0.000 0.911 397 Q HN 0.433 nan 8.270 nan 0.000 0.438 398 E N -0.626 119.452 120.200 -0.204 0.000 2.085 398 E HA -0.168 4.185 4.350 0.005 0.000 0.194 398 E C 1.834 178.147 176.600 -0.479 0.000 0.994 398 E CA 1.546 57.792 56.400 -0.258 0.000 0.801 398 E CB -0.067 29.527 29.700 -0.176 0.000 0.743 398 E HN 0.448 nan 8.360 nan 0.000 0.453 399 I N 0.744 120.963 120.570 -0.585 0.000 2.439 399 I HA -0.198 3.975 4.170 0.005 0.000 0.251 399 I C 2.260 178.043 176.117 -0.557 0.000 1.139 399 I CA 0.974 61.793 61.300 -0.800 0.000 1.438 399 I CB -0.754 36.838 38.000 -0.680 0.000 1.085 399 I HN 0.228 nan 8.210 nan 0.000 0.427 400 I N 0.540 120.898 120.570 -0.353 0.000 2.202 400 I HA -0.296 3.877 4.170 0.005 0.000 0.242 400 I C 2.812 178.777 176.117 -0.254 0.000 1.091 400 I CA 1.100 62.244 61.300 -0.260 0.000 1.368 400 I CB -0.462 37.426 38.000 -0.187 0.000 1.058 400 I HN 0.073 nan 8.210 nan 0.000 0.410 401 K N 1.025 121.280 120.400 -0.243 0.000 2.032 401 K HA -0.189 4.134 4.320 0.005 0.000 0.209 401 K C 1.988 178.461 176.600 -0.211 0.000 1.048 401 K CA 1.675 57.848 56.287 -0.190 0.000 0.927 401 K CB -0.723 31.686 32.500 -0.152 0.000 0.712 401 K HN 0.442 nan 8.250 nan 0.000 0.441 402 I N 0.239 120.608 120.570 -0.335 0.000 2.315 402 I HA -0.187 3.986 4.170 0.005 0.000 0.248 402 I C 2.160 178.137 176.117 -0.234 0.000 1.117 402 I CA 1.827 62.921 61.300 -0.343 0.000 1.404 402 I CB -0.160 37.490 38.000 -0.583 0.000 1.071 402 I HN 0.343 nan 8.210 nan 0.000 0.419 403 T N 0.437 114.833 114.554 -0.263 0.000 2.720 403 T HA -0.215 4.138 4.350 0.005 0.000 0.268 403 T C 1.670 176.353 174.700 -0.029 0.000 1.037 403 T CA 1.812 63.933 62.100 0.036 0.000 1.144 403 T CB -0.281 68.574 68.868 -0.022 0.000 0.864 403 T HN 0.469 nan 8.240 nan 0.000 0.444 404 E N 0.888 121.019 120.200 -0.116 0.000 2.110 404 E HA -0.160 4.194 4.350 0.005 0.000 0.193 404 E C 2.523 179.103 176.600 -0.033 0.000 0.988 404 E CA 0.971 57.314 56.400 -0.094 0.000 0.804 404 E CB -0.112 29.522 29.700 -0.110 0.000 0.745 404 E HN 0.576 nan 8.360 nan 0.000 0.458 405 Q N 0.160 119.947 119.800 -0.022 0.000 2.119 405 Q HA -0.155 4.188 4.340 0.005 0.000 0.201 405 Q C 2.267 178.313 176.000 0.076 0.000 0.972 405 Q CA 0.679 56.492 55.803 0.018 0.000 0.847 405 Q CB -0.102 28.641 28.738 0.008 0.000 0.903 405 Q HN 0.185 nan 8.270 nan 0.000 0.433 406 L N 1.140 122.434 121.223 0.118 0.000 2.012 406 L HA -0.184 4.159 4.340 0.005 0.000 0.210 406 L C 1.940 178.914 176.870 0.174 0.000 1.073 406 L CA 1.696 56.652 54.840 0.193 0.000 0.748 406 L CB -0.628 41.589 42.059 0.263 0.000 0.891 406 L HN 0.220 nan 8.230 nan 0.000 0.431 407 I N -0.210 120.423 120.570 0.105 0.000 2.315 407 I HA -0.243 3.930 4.170 0.005 0.000 0.248 407 I C 2.820 178.968 176.117 0.052 0.000 1.117 407 I CA 1.287 62.628 61.300 0.069 0.000 1.404 407 I CB -0.858 37.160 38.000 0.031 0.000 1.071 407 I HN 0.442 nan 8.210 nan 0.000 0.419 408 E N 1.365 121.592 120.200 0.046 0.000 2.085 408 E HA -0.214 4.139 4.350 0.005 0.000 0.194 408 E C 2.330 178.975 176.600 0.076 0.000 0.994 408 E CA 1.570 57.994 56.400 0.040 0.000 0.801 408 E CB -0.906 28.812 29.700 0.030 0.000 0.743 408 E HN 0.606 nan 8.360 nan 0.000 0.453 409 A N 0.423 123.320 122.820 0.128 0.000 1.908 409 A HA -0.018 4.305 4.320 0.005 0.000 0.218 409 A C 2.528 180.251 177.584 0.233 0.000 1.181 409 A CA 1.611 53.768 52.037 0.200 0.000 0.627 409 A CB -0.426 18.734 19.000 0.266 0.000 0.818 409 A HN 0.526 nan 8.150 nan 0.000 0.445 410 I N -0.152 120.522 120.570 0.175 0.000 2.179 410 I HA -0.261 3.912 4.170 0.005 0.000 0.242 410 I C 2.142 178.191 176.117 -0.112 0.000 1.088 410 I CA 1.413 62.712 61.300 -0.000 0.000 1.357 410 I CB -0.479 37.488 38.000 -0.054 0.000 1.051 410 I HN 0.275 nan 8.210 nan 0.000 0.409 411 N N 1.084 119.758 118.700 -0.043 0.000 2.166 411 N HA -0.151 4.592 4.740 0.005 0.000 0.186 411 N C 1.402 176.889 175.510 -0.037 0.000 1.019 411 N CA 1.163 54.181 53.050 -0.053 0.000 0.856 411 N CB -0.469 38.004 38.487 -0.023 0.000 0.993 411 N HN 0.335 nan 8.380 nan 0.000 0.426 412 N N -0.122 118.585 118.700 0.011 0.000 2.463 412 N HA 0.048 4.791 4.740 0.005 0.000 0.181 412 N C 0.801 176.340 175.510 0.049 0.000 1.078 412 N CA 0.851 53.921 53.050 0.033 0.000 0.902 412 N CB 0.047 38.572 38.487 0.062 0.000 0.970 412 N HN 0.301 nan 8.380 nan 0.000 0.451 413 G N 1.215 110.039 108.800 0.039 0.000 2.198 413 G HA2 -0.244 3.719 3.960 0.005 0.000 0.257 413 G HA3 -0.244 3.719 3.960 0.005 0.000 0.257 413 G C -0.494 174.664 174.900 0.429 0.000 1.042 413 G CA 0.072 45.229 45.100 0.095 0.000 0.791 413 G HN 0.329 nan 8.290 nan 0.000 0.502 414 D N -0.483 120.174 120.400 0.429 0.000 2.422 414 D HA 0.355 4.998 4.640 0.005 0.000 0.227 414 D C 1.017 177.528 176.300 0.351 0.000 1.190 414 D CA -0.738 53.459 54.000 0.328 0.000 0.905 414 D CB 0.002 40.924 40.800 0.204 0.000 1.034 414 D HN 0.040 nan 8.370 nan 0.000 0.507 415 F N 3.158 123.107 119.950 -0.001 0.000 2.367 415 F HA -0.027 4.502 4.527 0.004 0.000 0.298 415 F C 1.635 177.354 175.800 -0.136 0.000 1.094 415 F CA 0.886 58.618 58.000 -0.446 0.000 1.409 415 F CB 0.408 39.075 39.000 -0.555 0.000 1.064 415 F HN 0.303 nan 8.300 nan 0.000 0.528 416 E N 0.347 120.521 120.200 -0.044 0.000 2.072 416 E HA -0.070 4.283 4.350 0.005 0.000 0.190 416 E C 2.388 178.937 176.600 -0.085 0.000 0.982 416 E CA 1.249 57.590 56.400 -0.099 0.000 0.803 416 E CB -0.746 28.949 29.700 -0.008 0.000 0.755 416 E HN 0.342 nan 8.360 nan 0.000 0.453 417 A N 0.406 123.229 122.820 0.005 0.000 1.902 417 A HA -0.228 4.095 4.320 0.005 0.000 0.217 417 A C 2.132 179.735 177.584 0.031 0.000 1.181 417 A CA 1.545 53.604 52.037 0.036 0.000 0.623 417 A CB -0.916 18.141 19.000 0.095 0.000 0.818 417 A HN 0.376 nan 8.150 nan 0.000 0.443 418 Y N 1.850 122.086 120.300 -0.106 0.000 2.097 418 Y HA -0.259 4.293 4.550 0.004 0.000 0.282 418 Y C 2.970 178.729 175.900 -0.235 0.000 1.152 418 Y CA 2.678 60.699 58.100 -0.132 0.000 1.136 418 Y CB -0.773 37.580 38.460 -0.178 0.000 0.975 418 Y HN 0.461 nan 8.280 nan 0.000 0.498 419 T N -2.899 111.404 114.554 -0.419 0.000 2.915 419 T HA -0.134 4.219 4.350 0.005 0.000 0.269 419 T C 1.898 176.441 174.700 -0.262 0.000 1.071 419 T CA 1.466 63.296 62.100 -0.449 0.000 1.132 419 T CB -0.473 68.072 68.868 -0.539 0.000 0.878 419 T HN 0.122 nan 8.240 nan 0.000 0.479 420 K N 0.731 121.024 120.400 -0.179 0.000 2.217 420 K HA 0.308 4.631 4.320 0.005 0.000 0.202 420 K C 2.182 178.747 176.600 -0.059 0.000 1.051 420 K CA 0.820 57.051 56.287 -0.095 0.000 0.952 420 K CB -0.567 31.901 32.500 -0.054 0.000 0.736 420 K HN 0.667 nan 8.250 nan 0.000 0.453 421 I N -0.491 120.035 120.570 -0.074 0.000 3.427 421 I HA 0.058 4.231 4.170 0.005 0.000 0.288 421 I C 0.503 176.602 176.117 -0.029 0.000 1.249 421 I CA 0.014 61.328 61.300 0.024 0.000 1.421 421 I CB 0.241 38.296 38.000 0.092 0.000 1.086 421 I HN 0.167 nan 8.210 nan 0.000 0.448 422 C N 1.570 120.733 119.300 -0.228 0.000 2.350 422 C HA 0.229 4.693 4.460 0.005 0.000 0.348 422 C C 0.634 175.541 174.990 -0.138 0.000 1.260 422 C CA -1.003 57.857 59.018 -0.265 0.000 1.966 422 C CB 0.954 28.390 27.740 -0.507 0.000 2.380 422 C HN 0.325 nan 8.230 nan 0.000 0.535 423 D N 2.871 123.227 120.400 -0.073 0.000 2.424 423 D HA 0.049 4.693 4.640 0.005 0.000 0.244 423 D C -1.447 174.833 176.300 -0.033 0.000 1.134 423 D CA -0.726 53.262 54.000 -0.021 0.000 0.881 423 D CB 1.322 42.139 40.800 0.028 0.000 1.191 423 D HN 0.285 nan 8.370 nan 0.000 0.445 424 P HA -0.032 nan 4.420 nan 0.000 0.221 424 P C 0.894 178.198 177.300 0.007 0.000 1.145 424 P CA 0.752 63.845 63.100 -0.012 0.000 0.795 424 P CB 0.188 31.883 31.700 -0.008 0.000 0.775 425 G N -0.896 107.909 108.800 0.008 0.000 3.314 425 G HA2 0.113 4.076 3.960 0.005 0.000 0.238 425 G HA3 0.113 4.076 3.960 0.005 0.000 0.238 425 G C 0.115 175.022 174.900 0.012 0.000 1.184 425 G CA -0.273 44.832 45.100 0.009 0.000 0.806 425 G HN 0.203 nan 8.290 nan 0.000 0.536 426 L N 3.037 124.270 121.223 0.017 0.000 2.578 426 L HA 0.303 4.646 4.340 0.005 0.000 0.279 426 L C 0.767 177.662 176.870 0.043 0.000 1.227 426 L CA 0.299 55.159 54.840 0.033 0.000 0.900 426 L CB 0.288 42.366 42.059 0.030 0.000 1.144 426 L HN 0.125 nan 8.230 nan 0.000 0.496 427 T N 1.731 116.327 114.554 0.069 0.000 2.925 427 T HA 0.692 5.046 4.350 0.005 0.000 0.285 427 T C -0.189 174.532 174.700 0.035 0.000 1.021 427 T CA -0.600 61.521 62.100 0.034 0.000 1.042 427 T CB 1.573 70.450 68.868 0.014 0.000 1.037 427 T HN 0.736 nan 8.240 nan 0.000 0.481 428 S N 1.051 116.679 115.700 -0.119 0.000 2.575 428 S HA 0.627 5.100 4.470 0.005 0.000 0.278 428 S C -1.594 172.801 174.600 -0.341 0.000 1.139 428 S CA -0.910 57.195 58.200 -0.158 0.000 0.954 428 S CB 0.581 63.846 63.200 0.108 0.000 1.054 428 S HN 0.633 nan 8.310 nan 0.000 0.483 429 F N 3.547 123.301 119.950 -0.327 0.000 2.415 429 F HA 0.566 5.097 4.527 0.006 0.000 0.348 429 F C 0.660 176.217 175.800 -0.405 0.000 1.119 429 F CA -0.353 57.388 58.000 -0.432 0.000 1.069 429 F CB 1.327 39.821 39.000 -0.842 0.000 1.124 429 F HN 0.732 nan 8.300 nan 0.000 0.472 430 E N 3.570 123.752 120.200 -0.029 0.000 2.401 430 E HA 0.288 4.641 4.350 0.005 0.000 0.280 430 E C -2.827 173.784 176.600 0.018 0.000 1.039 430 E CA -1.979 54.399 56.400 -0.036 0.000 0.814 430 E CB 1.738 31.454 29.700 0.026 0.000 1.275 430 E HN 0.121 nan 8.360 nan 0.000 0.448 431 P HA -0.198 nan 4.420 nan 0.000 0.216 431 P C 0.786 178.129 177.300 0.072 0.000 1.150 431 P CA 1.181 64.299 63.100 0.031 0.000 0.843 431 P CB 0.211 31.922 31.700 0.019 0.000 0.787 432 E N -1.049 119.227 120.200 0.127 0.000 2.418 432 E HA 0.011 4.365 4.350 0.005 0.000 0.197 432 E C 1.715 178.519 176.600 0.341 0.000 1.026 432 E CA 0.685 57.231 56.400 0.243 0.000 0.862 432 E CB -0.366 29.504 29.700 0.283 0.000 0.799 432 E HN 0.201 nan 8.360 nan 0.000 0.518 433 A N 0.420 123.319 122.820 0.131 0.000 2.251 433 A HA 0.117 4.440 4.320 0.005 0.000 0.209 433 A C 1.105 178.673 177.584 -0.027 0.000 1.187 433 A CA -0.136 51.829 52.037 -0.119 0.000 0.823 433 A CB -0.309 18.473 19.000 -0.364 0.000 0.846 433 A HN 0.305 nan 8.150 nan 0.000 0.486 434 L N -2.109 119.132 121.223 0.029 0.000 3.634 434 L HA -0.300 4.044 4.340 0.005 0.000 0.423 434 L C 1.191 178.061 176.870 0.000 0.000 1.253 434 L CA 0.305 55.157 54.840 0.021 0.000 0.885 434 L CB -2.337 39.742 42.059 0.034 0.000 1.789 434 L HN 0.921 nan 8.230 nan 0.000 0.904 435 G N -1.669 107.126 108.800 -0.008 0.000 2.179 435 G HA2 -0.262 3.701 3.960 0.005 0.000 0.260 435 G HA3 -0.262 3.701 3.960 0.005 0.000 0.260 435 G C 0.270 175.199 174.900 0.049 0.000 0.977 435 G CA 0.391 45.474 45.100 -0.028 0.000 0.641 435 G HN 0.538 nan 8.290 nan 0.000 0.533 436 N N -0.227 118.515 118.700 0.069 0.000 2.492 436 N HA 0.553 5.296 4.740 0.005 0.000 0.289 436 N C -0.566 175.001 175.510 0.094 0.000 1.133 436 N CA -0.574 52.526 53.050 0.082 0.000 0.961 436 N CB 2.092 40.560 38.487 -0.031 0.000 1.186 436 N HN 0.191 nan 8.380 nan 0.000 0.493 437 L N 1.984 123.185 121.223 -0.036 0.000 2.276 437 L HA 0.324 4.667 4.340 0.005 0.000 0.286 437 L C -0.441 176.250 176.870 -0.297 0.000 1.061 437 L CA -0.510 54.076 54.840 -0.424 0.000 0.807 437 L CB 0.828 42.514 42.059 -0.621 0.000 1.177 437 L HN 0.340 nan 8.230 nan 0.000 0.429 438 V N 1.986 121.697 119.914 -0.337 0.000 2.815 438 V HA 0.593 4.716 4.120 0.005 0.000 0.314 438 V C -0.353 175.629 176.094 -0.187 0.000 1.064 438 V CA -0.864 61.260 62.300 -0.295 0.000 0.952 438 V CB 1.717 33.206 31.823 -0.556 0.000 1.020 438 V HN 0.809 nan 8.190 nan 0.000 0.439 439 E N 2.491 122.632 120.200 -0.099 0.000 2.081 439 E HA 0.228 4.581 4.350 0.005 0.000 0.270 439 E C 1.191 177.787 176.600 -0.007 0.000 1.180 439 E CA 0.168 56.546 56.400 -0.036 0.000 0.926 439 E CB 0.887 30.586 29.700 -0.002 0.000 1.035 439 E HN 0.975 nan 8.360 nan 0.000 0.418 440 G N 4.077 112.864 108.800 -0.021 0.000 2.485 440 G HA2 -0.264 3.699 3.960 0.005 0.000 0.221 440 G HA3 -0.264 3.699 3.960 0.005 0.000 0.221 440 G C 1.202 176.143 174.900 0.067 0.000 1.115 440 G CA 0.480 45.515 45.100 -0.108 0.000 0.751 440 G HN 0.369 nan 8.290 nan 0.000 0.567 441 M N 0.322 120.040 119.600 0.195 0.000 2.200 441 M HA 0.057 4.540 4.480 0.005 0.000 0.265 441 M C 1.963 178.464 176.300 0.334 0.000 1.066 441 M CA 1.137 56.631 55.300 0.323 0.000 1.127 441 M CB -0.826 31.891 32.600 0.195 0.000 1.379 441 M HN 0.259 nan 8.290 nan 0.000 0.420 442 D N -0.264 120.265 120.400 0.215 0.000 2.137 442 D HA -0.136 4.507 4.640 0.005 0.000 0.202 442 D C 1.874 178.289 176.300 0.192 0.000 0.970 442 D CA 0.825 54.935 54.000 0.184 0.000 0.837 442 D CB -0.013 40.867 40.800 0.133 0.000 0.981 442 D HN 0.217 nan 8.370 nan 0.000 0.475 443 F N 0.043 120.010 119.950 0.028 0.000 2.234 443 F HA -0.043 4.486 4.527 0.003 0.000 0.299 443 F C 1.914 177.834 175.800 0.200 0.000 1.087 443 F CA 1.537 59.553 58.000 0.027 0.000 1.340 443 F CB -0.061 38.898 39.000 -0.069 0.000 1.031 443 F HN 0.131 nan 8.300 nan 0.000 0.500 444 H N -1.908 117.405 119.070 0.404 0.000 2.512 444 H HA -0.081 4.479 4.556 0.006 0.000 0.279 444 H C 2.298 177.791 175.328 0.274 0.000 0.999 444 H CA 0.565 56.877 56.048 0.440 0.000 1.283 444 H CB 0.069 30.157 29.762 0.544 0.000 1.421 444 H HN -0.021 nan 8.280 nan 0.000 0.554 445 K N 0.838 121.337 120.400 0.166 0.000 2.113 445 K HA -0.215 4.108 4.320 0.005 0.000 0.208 445 K C 1.760 178.275 176.600 -0.141 0.000 1.047 445 K CA 1.391 57.534 56.287 -0.241 0.000 0.928 445 K CB -0.789 31.602 32.500 -0.183 0.000 0.716 445 K HN 0.379 nan 8.250 nan 0.000 0.446 446 F N -0.169 119.606 119.950 -0.292 0.000 2.171 446 F HA -0.057 4.470 4.527 0.001 0.000 0.300 446 F C 1.797 177.316 175.800 -0.467 0.000 1.090 446 F CA 1.669 59.395 58.000 -0.456 0.000 1.293 446 F CB -0.202 38.373 39.000 -0.708 0.000 1.013 446 F HN 0.260 nan 8.300 nan 0.000 0.486 447 Y N -2.014 118.293 120.300 0.012 0.000 2.373 447 Y HA -0.136 4.419 4.550 0.008 0.000 0.293 447 Y C 2.015 177.744 175.900 -0.284 0.000 1.129 447 Y CA 0.865 58.888 58.100 -0.127 0.000 1.226 447 Y CB -0.571 37.822 38.460 -0.111 0.000 1.000 447 Y HN 0.001 nan 8.280 nan 0.000 0.549 448 F N 0.337 120.187 119.950 -0.166 0.000 2.149 448 F HA -0.107 4.423 4.527 0.005 0.000 0.294 448 F C 2.147 177.796 175.800 -0.251 0.000 1.095 448 F CA 1.329 59.197 58.000 -0.220 0.000 1.276 448 F CB -0.467 38.313 39.000 -0.366 0.000 1.023 448 F HN -0.025 nan 8.300 nan 0.000 0.480 449 E N -0.235 119.868 120.200 -0.161 0.000 2.153 449 E HA -0.165 4.189 4.350 0.005 0.000 0.194 449 E C 0.925 177.355 176.600 -0.283 0.000 0.988 449 E CA 1.176 57.435 56.400 -0.235 0.000 0.811 449 E CB -0.112 29.399 29.700 -0.315 0.000 0.746 449 E HN 0.381 nan 8.360 nan 0.000 0.466 450 N N -0.726 117.745 118.700 -0.381 0.000 2.197 450 N HA 0.140 4.883 4.740 0.005 0.000 0.228 450 N C 0.543 175.917 175.510 -0.226 0.000 1.212 450 N CA 0.172 52.994 53.050 -0.380 0.000 0.883 450 N CB 1.622 39.694 38.487 -0.692 0.000 1.107 450 N HN 0.075 nan 8.380 nan 0.000 0.519 451 L N -0.978 120.141 121.223 -0.173 0.000 1.719 451 L HA 0.275 4.618 4.340 0.005 0.000 0.119 451 L C 1.061 177.851 176.870 -0.132 0.000 1.421 451 L CA 0.239 55.008 54.840 -0.117 0.000 1.093 451 L CB -0.342 41.683 42.059 -0.056 0.000 2.237 451 L HN -0.175 nan 8.230 nan 0.000 0.465 452 L N 0.584 121.686 121.223 -0.202 0.000 2.093 452 L HA -0.089 4.254 4.340 0.005 0.000 0.208 452 L C 2.378 179.160 176.870 -0.147 0.000 1.085 452 L CA 1.690 56.382 54.840 -0.246 0.000 0.755 452 L CB -0.623 41.126 42.059 -0.518 0.000 0.904 452 L HN 0.513 nan 8.230 nan 0.000 0.435 453 S N -0.584 115.057 115.700 -0.099 0.000 2.406 453 S HA -0.068 4.405 4.470 0.005 0.000 0.224 453 S C 2.039 176.621 174.600 -0.030 0.000 1.030 453 S CA 0.866 59.051 58.200 -0.024 0.000 0.958 453 S CB -0.399 62.818 63.200 0.028 0.000 0.811 453 S HN 0.377 nan 8.310 nan 0.000 0.489 454 K N 1.410 121.779 120.400 -0.052 0.000 2.522 454 K HA 0.280 4.603 4.320 0.005 0.000 0.194 454 K C 0.232 176.810 176.600 -0.037 0.000 1.026 454 K CA 0.383 56.643 56.287 -0.044 0.000 1.119 454 K CB -1.022 31.444 32.500 -0.058 0.000 0.856 454 K HN 0.603 nan 8.250 nan 0.000 0.513 455 N N -0.695 117.982 118.700 -0.038 0.000 2.444 455 N HA 0.413 5.157 4.740 0.005 0.000 0.262 455 N C 0.633 176.135 175.510 -0.014 0.000 0.974 455 N CA 0.331 53.363 53.050 -0.029 0.000 0.933 455 N CB 1.541 40.001 38.487 -0.044 0.000 1.137 455 N HN 0.074 nan 8.380 nan 0.000 0.498 456 S N 2.833 118.530 115.700 -0.005 0.000 2.556 456 S HA 0.138 4.611 4.470 0.005 0.000 0.216 456 S C 0.715 175.322 174.600 0.012 0.000 0.970 456 S CA 0.002 58.204 58.200 0.004 0.000 0.912 456 S CB -0.160 63.042 63.200 0.005 0.000 0.790 456 S HN 0.545 nan 8.310 nan 0.000 0.504 457 K N 2.538 122.947 120.400 0.015 0.000 2.249 457 K HA 0.351 4.674 4.320 0.005 0.000 0.280 457 K C -2.715 173.910 176.600 0.041 0.000 1.033 457 K CA -1.747 54.558 56.287 0.030 0.000 0.946 457 K CB 0.736 33.260 32.500 0.040 0.000 1.005 457 K HN 0.069 nan 8.250 nan 0.000 0.469 458 P HA 0.098 nan 4.420 nan 0.000 0.271 458 P C -0.723 176.630 177.300 0.089 0.000 1.218 458 P CA -0.108 63.029 63.100 0.060 0.000 0.780 458 P CB 0.373 32.106 31.700 0.054 0.000 0.901 459 I N -1.097 119.530 120.570 0.094 0.000 2.644 459 I HA 0.495 4.668 4.170 0.005 0.000 0.291 459 I C -1.588 174.610 176.117 0.134 0.000 1.180 459 I CA -0.937 60.437 61.300 0.124 0.000 1.040 459 I CB 2.429 40.487 38.000 0.096 0.000 1.255 459 I HN 0.250 nan 8.210 nan 0.000 0.422 460 H N 3.896 123.001 119.070 0.058 0.000 2.551 460 H HA 0.555 5.114 4.556 0.005 0.000 0.321 460 H C -0.963 174.398 175.328 0.055 0.000 1.028 460 H CA 0.086 56.161 56.048 0.044 0.000 1.215 460 H CB 1.658 31.439 29.762 0.032 0.000 1.414 460 H HN 0.748 nan 8.280 nan 0.000 0.480 461 T N 4.642 119.034 114.554 -0.271 0.000 2.837 461 T HA 0.304 4.657 4.350 0.005 0.000 0.285 461 T C -0.373 174.206 174.700 -0.202 0.000 0.984 461 T CA -0.410 61.606 62.100 -0.140 0.000 1.049 461 T CB 0.814 69.631 68.868 -0.084 0.000 0.947 461 T HN 0.623 nan 8.240 nan 0.000 0.472 462 T N 3.767 118.316 114.554 -0.009 0.000 2.812 462 T HA 0.526 4.879 4.350 0.005 0.000 0.282 462 T C -0.123 174.615 174.700 0.063 0.000 0.990 462 T CA -0.504 61.618 62.100 0.036 0.000 0.960 462 T CB 0.714 69.653 68.868 0.118 0.000 0.948 462 T HN 0.423 nan 8.240 nan 0.000 0.438 463 I N 4.152 124.747 120.570 0.041 0.000 2.312 463 I HA 0.372 4.546 4.170 0.005 0.000 0.290 463 I C -0.506 175.661 176.117 0.084 0.000 1.008 463 I CA -0.631 60.713 61.300 0.073 0.000 1.226 463 I CB 0.929 38.901 38.000 -0.047 0.000 1.371 463 I HN 0.340 nan 8.210 nan 0.000 0.468 464 L N 6.463 127.764 121.223 0.131 0.000 2.317 464 L HA 0.413 4.756 4.340 0.005 0.000 0.281 464 L C 0.305 177.245 176.870 0.116 0.000 1.024 464 L CA -0.642 54.258 54.840 0.101 0.000 0.810 464 L CB 1.172 43.284 42.059 0.089 0.000 1.240 464 L HN 0.669 nan 8.230 nan 0.000 0.427 465 N N 1.161 119.912 118.700 0.085 0.000 2.714 465 N HA -0.144 4.599 4.740 0.005 0.000 0.253 465 N C -2.438 173.147 175.510 0.126 0.000 1.024 465 N CA -0.297 52.806 53.050 0.088 0.000 0.726 465 N CB -1.111 37.422 38.487 0.077 0.000 0.908 465 N HN 0.449 nan 8.380 nan 0.000 0.542 466 P HA -0.022 nan 4.420 nan 0.000 0.269 466 P C -0.802 176.583 177.300 0.141 0.000 1.215 466 P CA 0.730 63.922 63.100 0.153 0.000 0.780 466 P CB 0.721 32.458 31.700 0.061 0.000 0.898 467 H N 0.759 119.863 119.070 0.057 0.000 2.782 467 H HA 0.380 4.939 4.556 0.005 0.000 0.347 467 H C -1.583 173.729 175.328 -0.026 0.000 1.038 467 H CA -0.615 55.420 56.048 -0.021 0.000 1.255 467 H CB 1.800 31.538 29.762 -0.041 0.000 1.623 467 H HN 0.035 nan 8.280 nan 0.000 0.525 468 V N 6.065 125.795 119.914 -0.307 0.000 2.459 468 V HA 0.218 4.341 4.120 0.005 0.000 0.295 468 V C -0.060 175.903 176.094 -0.219 0.000 1.029 468 V CA -0.742 61.474 62.300 -0.139 0.000 0.874 468 V CB 1.547 33.287 31.823 -0.138 0.000 0.985 468 V HN 0.724 nan 8.190 nan 0.000 0.438 469 H N 3.357 122.476 119.070 0.082 0.000 2.556 469 H HA 0.390 4.949 4.556 0.005 0.000 0.310 469 H C -0.655 174.715 175.328 0.070 0.000 1.057 469 H CA -0.384 55.722 56.048 0.097 0.000 1.264 469 H CB 1.965 31.817 29.762 0.150 0.000 1.404 469 H HN 0.394 nan 8.280 nan 0.000 0.462 470 V N 6.396 126.393 119.914 0.139 0.000 2.408 470 V HA 0.097 4.221 4.120 0.005 0.000 0.267 470 V C 1.110 177.295 176.094 0.152 0.000 1.047 470 V CA -0.151 62.220 62.300 0.119 0.000 0.937 470 V CB 0.517 32.382 31.823 0.069 0.000 0.999 470 V HN 0.646 nan 8.190 nan 0.000 0.472 471 I N 4.921 125.596 120.570 0.175 0.000 3.207 471 I HA 0.568 4.741 4.170 0.005 0.000 0.343 471 I C 0.962 177.169 176.117 0.151 0.000 1.378 471 I CA -0.041 61.352 61.300 0.155 0.000 1.004 471 I CB -0.049 38.044 38.000 0.154 0.000 1.836 471 I HN 0.892 nan 8.210 nan 0.000 0.513 472 G N 1.297 110.180 108.800 0.139 0.000 2.655 472 G HA2 -0.168 3.796 3.960 0.005 0.000 0.680 472 G HA3 -0.168 3.796 3.960 0.005 0.000 0.680 472 G C 0.453 175.449 174.900 0.160 0.000 1.302 472 G CA -0.662 44.514 45.100 0.127 0.000 0.872 472 G HN 0.296 nan 8.290 nan 0.000 0.540 473 E N -0.113 120.160 120.200 0.123 0.000 2.130 473 E HA -0.112 4.241 4.350 0.005 0.000 0.196 473 E C 1.234 177.917 176.600 0.138 0.000 0.998 473 E CA 1.885 58.353 56.400 0.113 0.000 0.806 473 E CB 0.010 29.741 29.700 0.053 0.000 0.738 473 E HN 0.525 nan 8.360 nan 0.000 0.459 474 D N -1.132 119.350 120.400 0.137 0.000 2.469 474 D HA 0.264 4.907 4.640 0.005 0.000 0.215 474 D C -0.353 176.134 176.300 0.312 0.000 1.154 474 D CA 0.069 54.096 54.000 0.044 0.000 0.832 474 D CB 0.910 41.715 40.800 0.009 0.000 1.008 474 D HN 0.020 nan 8.370 nan 0.000 0.506 475 A N 0.282 123.380 122.820 0.463 0.000 2.414 475 A HA 0.882 5.205 4.320 0.005 0.000 0.306 475 A C -0.860 176.997 177.584 0.455 0.000 1.054 475 A CA -0.421 51.923 52.037 0.511 0.000 0.724 475 A CB 1.876 21.061 19.000 0.308 0.000 1.267 475 A HN 0.068 nan 8.150 nan 0.000 0.418 476 A N -0.148 122.924 122.820 0.420 0.000 2.568 476 A HA 0.856 5.179 4.320 0.005 0.000 0.291 476 A C -1.050 176.725 177.584 0.317 0.000 1.159 476 A CA -0.059 52.124 52.037 0.244 0.000 0.679 476 A CB 0.992 19.972 19.000 -0.033 0.000 1.285 476 A HN 2.441 nan 8.150 nan 0.000 0.428 477 C N 0.420 119.898 119.300 0.297 0.000 2.871 477 C HA 0.725 5.188 4.460 0.005 0.000 0.378 477 C C -1.572 173.630 174.990 0.354 0.000 1.052 477 C CA -0.331 58.893 59.018 0.344 0.000 1.250 477 C CB -0.191 27.714 27.740 0.275 0.000 1.689 477 C HN 1.007 nan 8.230 nan 0.000 0.506 478 I N 5.397 126.205 120.570 0.396 0.000 2.465 478 I HA 0.767 4.940 4.170 0.005 0.000 0.291 478 I C -0.006 176.350 176.117 0.398 0.000 1.014 478 I CA -0.024 61.502 61.300 0.376 0.000 1.093 478 I CB 1.676 39.907 38.000 0.385 0.000 1.267 478 I HN 0.964 nan 8.210 nan 0.000 0.431 479 A N 7.202 130.237 122.820 0.358 0.000 2.331 479 A HA 0.795 5.118 4.320 0.005 0.000 0.320 479 A C -1.528 176.241 177.584 0.310 0.000 1.138 479 A CA -0.327 51.858 52.037 0.247 0.000 0.790 479 A CB 0.767 19.873 19.000 0.177 0.000 1.206 479 A HN 0.762 nan 8.150 nan 0.000 0.470 480 Y N -0.348 120.019 120.300 0.111 0.000 2.609 480 Y HA 0.756 5.309 4.550 0.005 0.000 0.336 480 Y C -1.171 174.774 175.900 0.075 0.000 1.129 480 Y CA -1.433 56.720 58.100 0.089 0.000 1.040 480 Y CB 0.968 39.482 38.460 0.089 0.000 1.310 480 Y HN 0.467 nan 8.280 nan 0.000 0.460 481 I N 2.881 123.556 120.570 0.175 0.000 2.353 481 I HA 0.453 4.626 4.170 0.005 0.000 0.293 481 I C -0.277 175.970 176.117 0.216 0.000 0.992 481 I CA -0.652 60.709 61.300 0.102 0.000 1.268 481 I CB 1.540 39.588 38.000 0.081 0.000 1.387 481 I HN 0.640 nan 8.210 nan 0.000 0.478 482 R N 7.135 127.730 120.500 0.159 0.000 2.360 482 R HA 0.542 4.885 4.340 0.005 0.000 0.318 482 R C -1.542 174.834 176.300 0.126 0.000 0.950 482 R CA -0.574 55.646 56.100 0.200 0.000 0.837 482 R CB 0.932 31.381 30.300 0.248 0.000 1.165 482 R HN 0.616 nan 8.270 nan 0.000 0.458 483 L N 4.042 125.336 121.223 0.118 0.000 2.275 483 L HA 0.425 4.768 4.340 0.005 0.000 0.288 483 L C -0.433 176.507 176.870 0.117 0.000 1.046 483 L CA -0.485 54.420 54.840 0.107 0.000 0.805 483 L CB 2.058 44.177 42.059 0.099 0.000 1.193 483 L HN 0.700 nan 8.230 nan 0.000 0.426 484 T N 2.734 117.370 114.554 0.137 0.000 2.815 484 T HA 0.336 4.689 4.350 0.005 0.000 0.289 484 T C -0.344 174.492 174.700 0.227 0.000 1.000 484 T CA -0.636 61.564 62.100 0.167 0.000 0.958 484 T CB 1.403 70.367 68.868 0.159 0.000 0.944 484 T HN 0.463 nan 8.240 nan 0.000 0.442 485 Q N 2.575 122.488 119.800 0.189 0.000 2.261 485 Q HA 0.609 4.952 4.340 0.005 0.000 0.252 485 Q C -0.837 175.282 176.000 0.198 0.000 0.915 485 Q CA -0.698 55.179 55.803 0.123 0.000 0.915 485 Q CB 1.138 29.933 28.738 0.096 0.000 1.204 485 Q HN 0.832 nan 8.270 nan 0.000 0.421 486 Y N -0.806 119.516 120.300 0.037 0.000 2.725 486 Y HA 0.636 5.190 4.550 0.006 0.000 0.333 486 Y C -1.607 174.304 175.900 0.018 0.000 1.242 486 Y CA -1.460 56.656 58.100 0.026 0.000 1.059 486 Y CB 1.059 39.529 38.460 0.017 0.000 1.306 486 Y HN 0.334 nan 8.280 nan 0.000 0.454 487 I N 2.922 123.620 120.570 0.214 0.000 2.474 487 I HA 0.252 4.425 4.170 0.005 0.000 0.294 487 I C -0.761 175.499 176.117 0.239 0.000 1.005 487 I CA -0.454 60.904 61.300 0.097 0.000 1.113 487 I CB 1.617 39.654 38.000 0.062 0.000 1.289 487 I HN 0.885 nan 8.210 nan 0.000 0.436 488 D N 3.912 124.398 120.400 0.142 0.000 2.478 488 D HA 0.271 4.914 4.640 0.005 0.000 0.263 488 D C 1.184 177.546 176.300 0.104 0.000 1.153 488 D CA -0.417 53.700 54.000 0.196 0.000 1.038 488 D CB 0.739 41.641 40.800 0.171 0.000 1.120 488 D HN 0.569 nan 8.370 nan 0.000 0.564 489 G N -1.190 107.663 108.800 0.089 0.000 2.514 489 G HA2 -0.242 3.721 3.960 0.005 0.000 0.217 489 G HA3 -0.242 3.721 3.960 0.005 0.000 0.217 489 G C 1.397 176.320 174.900 0.039 0.000 1.198 489 G CA 1.824 46.956 45.100 0.054 0.000 0.780 489 G HN 0.787 nan 8.290 nan 0.000 0.565 490 Q N 0.303 120.124 119.800 0.035 0.000 2.292 490 Q HA 0.490 4.833 4.340 0.005 0.000 0.247 490 Q C 1.711 177.720 176.000 0.015 0.000 0.911 490 Q CA 1.097 56.913 55.803 0.022 0.000 0.948 490 Q CB -1.012 27.737 28.738 0.019 0.000 1.093 490 Q HN 1.779 nan 8.270 nan 0.000 0.428 491 G N 0.376 109.186 108.800 0.018 0.000 2.454 491 G HA2 -0.285 3.678 3.960 0.005 0.000 0.225 491 G HA3 -0.285 3.678 3.960 0.005 0.000 0.225 491 G C 0.790 175.691 174.900 0.001 0.000 1.138 491 G CA 0.082 45.188 45.100 0.010 0.000 0.667 491 G HN 1.072 nan 8.290 nan 0.000 0.512 492 R N 1.581 122.077 120.500 -0.007 0.000 2.560 492 R HA 0.567 4.910 4.340 0.005 0.000 0.270 492 R C -2.917 173.339 176.300 -0.073 0.000 1.074 492 R CA -1.459 54.621 56.100 -0.033 0.000 1.140 492 R CB 0.792 31.071 30.300 -0.035 0.000 1.073 492 R HN 0.299 nan 8.270 nan 0.000 0.527 493 P HA 0.478 nan 4.420 nan 0.000 0.292 493 P C -1.027 176.114 177.300 -0.265 0.000 1.283 493 P CA -0.697 62.296 63.100 -0.179 0.000 0.835 493 P CB 1.616 33.248 31.700 -0.114 0.000 1.017 494 R N 0.264 120.457 120.500 -0.513 0.000 2.817 494 R HA 0.724 5.067 4.340 0.005 0.000 0.268 494 R C -0.630 175.358 176.300 -0.519 0.000 1.027 494 R CA -0.616 55.168 56.100 -0.526 0.000 0.928 494 R CB 2.022 31.937 30.300 -0.642 0.000 1.228 494 R HN 0.353 nan 8.270 nan 0.000 0.469 495 T N 0.564 114.988 114.554 -0.217 0.000 2.887 495 T HA 0.480 4.833 4.350 0.005 0.000 0.288 495 T C -0.884 173.886 174.700 0.116 0.000 1.021 495 T CA -0.809 61.276 62.100 -0.025 0.000 1.000 495 T CB 1.680 70.549 68.868 0.002 0.000 1.034 495 T HN 0.633 nan 8.240 nan 0.000 0.467 496 S N 1.825 117.647 115.700 0.204 0.000 2.536 496 S HA 0.635 5.108 4.470 0.005 0.000 0.287 496 S C -1.118 173.548 174.600 0.110 0.000 1.101 496 S CA -0.933 57.367 58.200 0.167 0.000 0.950 496 S CB 2.100 65.420 63.200 0.200 0.000 1.056 496 S HN 0.748 nan 8.310 nan 0.000 0.481 497 Q N 1.342 121.187 119.800 0.076 0.000 2.309 497 Q HA 0.677 5.021 4.340 0.005 0.000 0.264 497 Q C -1.027 174.997 176.000 0.041 0.000 1.008 497 Q CA -0.572 55.266 55.803 0.058 0.000 0.853 497 Q CB 1.608 30.372 28.738 0.043 0.000 1.314 497 Q HN 0.980 nan 8.270 nan 0.000 0.448 498 S N 2.075 117.796 115.700 0.034 0.000 2.564 498 S HA 0.600 5.073 4.470 0.005 0.000 0.274 498 S C -1.352 173.228 174.600 -0.033 0.000 1.124 498 S CA -0.982 57.220 58.200 0.004 0.000 0.869 498 S CB 1.831 65.041 63.200 0.016 0.000 1.105 498 S HN 0.609 nan 8.310 nan 0.000 0.472 499 E N 0.938 121.095 120.200 -0.073 0.000 2.166 499 E HA 0.572 4.925 4.350 0.005 0.000 0.275 499 E C -0.923 175.556 176.600 -0.200 0.000 0.941 499 E CA -0.509 55.812 56.400 -0.131 0.000 0.784 499 E CB 1.471 31.107 29.700 -0.105 0.000 1.115 499 E HN 0.643 nan 8.360 nan 0.000 0.399 500 E N 1.496 121.481 120.200 -0.359 0.000 2.256 500 E HA 0.435 4.788 4.350 0.005 0.000 0.268 500 E C -1.007 175.398 176.600 -0.324 0.000 0.877 500 E CA -0.793 55.370 56.400 -0.396 0.000 0.757 500 E CB 2.227 31.574 29.700 -0.588 0.000 1.183 500 E HN 0.313 nan 8.360 nan 0.000 0.418 501 T N 2.814 117.322 114.554 -0.076 0.000 2.807 501 T HA 0.475 4.828 4.350 0.005 0.000 0.279 501 T C -0.336 174.482 174.700 0.196 0.000 0.993 501 T CA -0.690 61.454 62.100 0.073 0.000 0.970 501 T CB 0.987 69.897 68.868 0.071 0.000 0.950 501 T HN 0.214 nan 8.240 nan 0.000 0.441 502 R N 1.833 122.483 120.500 0.250 0.000 2.561 502 R HA 0.654 4.998 4.340 0.005 0.000 0.297 502 R C -1.249 175.056 176.300 0.009 0.000 0.969 502 R CA -0.789 55.375 56.100 0.107 0.000 0.879 502 R CB 2.150 32.513 30.300 0.104 0.000 1.178 502 R HN 0.366 nan 8.270 nan 0.000 0.445 503 V N 2.756 122.608 119.914 -0.103 0.000 2.435 503 V HA 0.427 4.550 4.120 0.005 0.000 0.290 503 V C -0.770 175.220 176.094 -0.174 0.000 1.030 503 V CA -0.749 61.554 62.300 0.005 0.000 0.881 503 V CB 1.169 33.070 31.823 0.130 0.000 0.983 503 V HN 0.656 nan 8.190 nan 0.000 0.445 504 W N 2.763 124.194 121.300 0.219 0.000 2.666 504 W HA 0.606 5.270 4.660 0.006 0.000 0.334 504 W C -0.109 176.716 176.519 0.510 0.000 1.051 504 W CA -0.418 57.112 57.345 0.308 0.000 1.224 504 W CB 1.119 30.673 29.460 0.157 0.000 1.405 504 W HN 0.578 nan 8.180 nan 0.000 0.513 505 H N 2.593 122.049 119.070 0.644 0.000 2.840 505 H HA 0.393 4.952 4.556 0.005 0.000 0.340 505 H C -0.814 174.647 175.328 0.221 0.000 1.004 505 H CA -1.082 55.202 56.048 0.392 0.000 1.288 505 H CB 1.372 31.250 29.762 0.194 0.000 1.607 505 H HN 0.513 nan 8.280 nan 0.000 0.522 506 R N 3.238 123.466 120.500 -0.454 0.000 2.216 506 R HA 0.429 4.772 4.340 0.005 0.000 0.332 506 R C -0.777 175.073 176.300 -0.749 0.000 1.056 506 R CA -0.226 55.351 56.100 -0.872 0.000 0.901 506 R CB 0.286 29.701 30.300 -1.475 0.000 1.039 506 R HN 0.738 nan 8.270 nan 0.000 0.456 507 R N 3.440 123.617 120.500 -0.537 0.000 2.480 507 R HA 0.205 4.548 4.340 0.005 0.000 0.306 507 R C -0.356 175.798 176.300 -0.244 0.000 0.958 507 R CA -0.265 55.602 56.100 -0.388 0.000 0.861 507 R CB 0.562 30.686 30.300 -0.293 0.000 1.171 507 R HN 0.903 nan 8.270 nan 0.000 0.445 508 D N 1.645 121.929 120.400 -0.195 0.000 2.697 508 D HA -0.203 4.441 4.640 0.005 0.000 0.235 508 D C 1.163 177.369 176.300 -0.157 0.000 1.167 508 D CA 2.495 56.410 54.000 -0.142 0.000 0.656 508 D CB -1.006 39.736 40.800 -0.097 0.000 1.025 508 D HN 1.825 nan 8.370 nan 0.000 0.419 509 G N -0.641 108.030 108.800 -0.215 0.000 2.189 509 G HA2 -0.380 3.583 3.960 0.005 0.000 0.267 509 G HA3 -0.380 3.583 3.960 0.005 0.000 0.267 509 G C 0.253 175.010 174.900 -0.239 0.000 0.975 509 G CA 1.168 46.137 45.100 -0.218 0.000 0.644 509 G HN 0.993 nan 8.290 nan 0.000 0.537 510 K N -0.868 119.392 120.400 -0.233 0.000 2.292 510 K HA 0.617 4.940 4.320 0.005 0.000 0.257 510 K C -0.313 176.192 176.600 -0.158 0.000 0.940 510 K CA -1.151 55.050 56.287 -0.144 0.000 0.811 510 K CB 0.943 33.410 32.500 -0.055 0.000 1.120 510 K HN 0.499 nan 8.250 nan 0.000 0.428 511 W N 2.283 123.582 121.300 -0.001 0.000 2.253 511 W HA 0.483 5.146 4.660 0.005 0.000 0.322 511 W C 0.036 176.711 176.519 0.260 0.000 1.342 511 W CA -0.646 56.754 57.345 0.091 0.000 1.218 511 W CB 0.583 30.010 29.460 -0.054 0.000 1.205 511 W HN 0.434 nan 8.180 nan 0.000 0.551 512 L N 3.486 125.075 121.223 0.610 0.000 2.386 512 L HA 0.317 4.660 4.340 0.005 0.000 0.271 512 L C 0.033 177.079 176.870 0.295 0.000 0.993 512 L CA -1.003 54.084 54.840 0.412 0.000 0.819 512 L CB 1.675 43.837 42.059 0.172 0.000 1.294 512 L HN 0.433 nan 8.230 nan 0.000 0.414 513 N N 1.250 119.851 118.700 -0.166 0.000 2.430 513 N HA 0.169 4.912 4.740 0.005 0.000 0.265 513 N C 0.677 176.048 175.510 -0.232 0.000 1.100 513 N CA -0.329 52.332 53.050 -0.647 0.000 0.961 513 N CB 1.559 39.522 38.487 -0.874 0.000 1.075 513 N HN 0.579 nan 8.380 nan 0.000 0.478 514 V N 0.948 120.786 119.914 -0.128 0.000 3.263 514 V HA 0.264 4.387 4.120 0.005 0.000 0.248 514 V C 0.198 176.332 176.094 0.066 0.000 1.145 514 V CA 0.612 62.914 62.300 0.003 0.000 1.107 514 V CB -0.450 31.407 31.823 0.058 0.000 0.797 514 V HN 0.710 nan 8.190 nan 0.000 0.467 515 H N -0.712 118.312 119.070 -0.077 0.000 2.996 515 H HA 0.666 5.225 4.556 0.005 0.000 0.368 515 H C -2.107 173.269 175.328 0.081 0.000 1.185 515 H CA -1.106 54.937 56.048 -0.008 0.000 1.160 515 H CB 2.175 31.932 29.762 -0.009 0.000 1.820 515 H HN 0.221 nan 8.280 nan 0.000 0.547 516 Y N 3.493 123.339 120.300 -0.757 0.000 2.401 516 Y HA 0.378 4.931 4.550 0.004 0.000 0.330 516 Y C -1.819 173.816 175.900 -0.442 0.000 1.071 516 Y CA -0.707 57.145 58.100 -0.414 0.000 1.049 516 Y CB 1.070 39.449 38.460 -0.135 0.000 1.239 516 Y HN 0.872 nan 8.280 nan 0.000 0.437 517 H N 5.435 124.148 119.070 -0.596 0.000 2.658 517 H HA 0.637 5.197 4.556 0.006 0.000 0.337 517 H C -1.475 173.519 175.328 -0.557 0.000 1.009 517 H CA -0.615 55.171 56.048 -0.437 0.000 1.231 517 H CB 1.163 30.874 29.762 -0.085 0.000 1.508 517 H HN 0.873 nan 8.280 nan 0.000 0.517 518 C N 4.925 124.055 119.300 -0.283 0.000 2.396 518 C HA 0.672 5.135 4.460 0.005 0.000 0.321 518 C C -0.750 174.228 174.990 -0.020 0.000 1.233 518 C CA -0.282 58.593 59.018 -0.239 0.000 1.440 518 C CB -0.067 27.451 27.740 -0.369 0.000 2.110 518 C HN 0.856 nan 8.230 nan 0.000 0.473 519 S N 4.277 119.956 115.700 -0.035 0.000 2.513 519 S HA 1.011 5.484 4.470 0.005 0.000 0.299 519 S C -0.303 174.280 174.600 -0.027 0.000 1.087 519 S CA 0.014 58.201 58.200 -0.022 0.000 1.012 519 S CB 1.760 64.934 63.200 -0.043 0.000 1.044 519 S HN 1.888 nan 8.310 nan 0.000 0.485 520 G N 0.000 108.791 108.800 -0.014 0.000 5.446 520 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 520 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 520 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 520 G HN 0.000 nan 8.290 nan 0.000 0.925