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_E DATA FIRST_RESID 386 DATA SEQUENCE MTEDEDLKVR KQEIIKITEQ LIEAINNGDF EAYTKICDPG LTSFEPEALG DATA SEQUENCE NLVEGMDFHK FYFENLLSKN SKPIHTTILN PHVHVIGEDA ACIAYIRLTQ DATA SEQUENCE YIDGQGRPRT SQSEETRVWH RRDGKWLNVH YHCSG 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 386 M HA 0.000 nan 4.480 nan 0.000 0.227 386 M C 0.000 176.303 176.300 0.004 0.000 1.140 386 M CA 0.000 55.302 55.300 0.003 0.000 0.988 386 M CB 0.000 32.603 32.600 0.004 0.000 1.302 387 T N 2.817 117.373 114.554 0.003 0.000 2.900 387 T HA 0.110 4.468 4.350 0.012 0.000 0.307 387 T C 1.268 175.971 174.700 0.005 0.000 1.065 387 T CA 0.198 62.300 62.100 0.004 0.000 1.105 387 T CB 0.951 69.821 68.868 0.002 0.000 0.979 387 T HN 0.785 nan 8.240 nan 0.000 0.544 388 E N 1.549 121.754 120.200 0.008 0.000 2.265 388 E HA -0.197 4.160 4.350 0.012 0.000 0.196 388 E C 0.728 177.332 176.600 0.007 0.000 0.996 388 E CA 1.128 57.534 56.400 0.010 0.000 0.832 388 E CB -0.023 29.686 29.700 0.014 0.000 0.756 388 E HN 0.596 nan 8.360 nan 0.000 0.491 389 D N 1.347 121.749 120.400 0.003 0.000 2.097 389 D HA -0.151 4.496 4.640 0.012 0.000 0.197 389 D C 1.885 178.180 176.300 -0.007 0.000 0.984 389 D CA 0.904 54.903 54.000 -0.003 0.000 0.826 389 D CB -0.107 40.691 40.800 -0.003 0.000 0.973 389 D HN 0.274 nan 8.370 nan 0.000 0.460 390 E N 0.909 121.106 120.200 -0.005 0.000 2.072 390 E HA -0.167 4.190 4.350 0.012 0.000 0.191 390 E C 1.724 178.320 176.600 -0.006 0.000 0.985 390 E CA 0.631 57.026 56.400 -0.008 0.000 0.801 390 E CB 0.066 29.762 29.700 -0.006 0.000 0.750 390 E HN 0.125 nan 8.360 nan 0.000 0.452 391 D N 0.679 121.079 120.400 0.000 0.000 2.116 391 D HA -0.192 4.455 4.640 0.012 0.000 0.193 391 D C 2.177 178.480 176.300 0.005 0.000 0.998 391 D CA 0.766 54.770 54.000 0.007 0.000 0.836 391 D CB -0.151 40.657 40.800 0.014 0.000 0.951 391 D HN 0.160 nan 8.370 nan 0.000 0.449 392 L N 0.896 122.119 121.223 0.001 0.000 2.056 392 L HA -0.125 4.222 4.340 0.012 0.000 0.207 392 L C 2.623 179.476 176.870 -0.028 0.000 1.078 392 L CA 1.735 56.572 54.840 -0.006 0.000 0.749 392 L CB -0.871 41.184 42.059 -0.006 0.000 0.901 392 L HN -0.118 nan 8.230 nan 0.000 0.433 393 K N -1.251 119.130 120.400 -0.032 0.000 2.032 393 K HA -0.139 4.188 4.320 0.012 0.000 0.209 393 K C 2.069 178.639 176.600 -0.049 0.000 1.048 393 K CA 1.667 57.926 56.287 -0.047 0.000 0.927 393 K CB -0.949 31.528 32.500 -0.038 0.000 0.712 393 K HN 0.381 nan 8.250 nan 0.000 0.441 394 V N 0.862 120.757 119.914 -0.032 0.000 2.287 394 V HA -0.240 3.887 4.120 0.012 0.000 0.248 394 V C 2.693 178.765 176.094 -0.037 0.000 1.053 394 V CA 2.450 64.733 62.300 -0.029 0.000 1.027 394 V CB -0.550 31.268 31.823 -0.009 0.000 0.646 394 V HN 0.476 nan 8.190 nan 0.000 0.447 395 R N -0.188 120.300 120.500 -0.020 0.000 2.083 395 R HA -0.166 4.181 4.340 0.012 0.000 0.237 395 R C 2.414 178.647 176.300 -0.113 0.000 1.137 395 R CA 1.603 57.690 56.100 -0.021 0.000 0.951 395 R CB -0.369 29.949 30.300 0.029 0.000 0.851 395 R HN 0.480 nan 8.270 nan 0.000 0.434 396 K N 0.183 120.519 120.400 -0.107 0.000 2.063 396 K HA -0.239 4.089 4.320 0.012 0.000 0.208 396 K C 2.220 178.715 176.600 -0.175 0.000 1.048 396 K CA 1.461 57.659 56.287 -0.149 0.000 0.928 396 K CB -0.103 32.318 32.500 -0.132 0.000 0.713 396 K HN 0.006 nan 8.250 nan 0.000 0.442 397 Q N 1.397 121.115 119.800 -0.138 0.000 2.124 397 Q HA -0.163 4.184 4.340 0.012 0.000 0.202 397 Q C 1.657 177.548 176.000 -0.181 0.000 0.977 397 Q CA 1.552 57.272 55.803 -0.138 0.000 0.850 397 Q CB -0.045 28.636 28.738 -0.094 0.000 0.901 397 Q HN 0.282 nan 8.270 nan 0.000 0.429 398 E N -0.804 119.284 120.200 -0.188 0.000 2.097 398 E HA -0.185 4.172 4.350 0.012 0.000 0.196 398 E C 1.544 177.866 176.600 -0.465 0.000 1.000 398 E CA 1.375 57.635 56.400 -0.235 0.000 0.804 398 E CB -0.039 29.578 29.700 -0.139 0.000 0.740 398 E HN 0.353 nan 8.360 nan 0.000 0.454 399 I N 0.690 120.910 120.570 -0.582 0.000 2.353 399 I HA -0.202 3.975 4.170 0.012 0.000 0.248 399 I C 2.281 178.061 176.117 -0.563 0.000 1.119 399 I CA 1.019 61.831 61.300 -0.812 0.000 1.417 399 I CB -0.816 36.776 38.000 -0.680 0.000 1.078 399 I HN 0.238 nan 8.210 nan 0.000 0.421 400 I N 0.589 120.950 120.570 -0.349 0.000 2.202 400 I HA -0.313 3.865 4.170 0.012 0.000 0.242 400 I C 2.827 178.796 176.117 -0.247 0.000 1.091 400 I CA 1.194 62.342 61.300 -0.252 0.000 1.368 400 I CB -0.443 37.448 38.000 -0.181 0.000 1.058 400 I HN 0.097 nan 8.210 nan 0.000 0.410 401 K N 0.929 121.189 120.400 -0.235 0.000 2.032 401 K HA -0.186 4.142 4.320 0.012 0.000 0.209 401 K C 1.962 178.441 176.600 -0.202 0.000 1.048 401 K CA 1.595 57.774 56.287 -0.180 0.000 0.927 401 K CB -0.707 31.708 32.500 -0.141 0.000 0.712 401 K HN 0.429 nan 8.250 nan 0.000 0.441 402 I N 0.238 120.612 120.570 -0.328 0.000 2.315 402 I HA -0.199 3.978 4.170 0.012 0.000 0.248 402 I C 2.115 178.092 176.117 -0.233 0.000 1.117 402 I CA 1.796 62.893 61.300 -0.338 0.000 1.404 402 I CB -0.146 37.513 38.000 -0.568 0.000 1.071 402 I HN 0.348 nan 8.210 nan 0.000 0.419 403 T N 0.431 114.824 114.554 -0.269 0.000 2.720 403 T HA -0.214 4.144 4.350 0.012 0.000 0.268 403 T C 1.657 176.350 174.700 -0.012 0.000 1.037 403 T CA 1.797 63.930 62.100 0.054 0.000 1.144 403 T CB -0.310 68.569 68.868 0.017 0.000 0.864 403 T HN 0.473 nan 8.240 nan 0.000 0.444 404 E N 0.996 121.133 120.200 -0.105 0.000 2.110 404 E HA -0.163 4.194 4.350 0.012 0.000 0.193 404 E C 2.509 179.098 176.600 -0.017 0.000 0.988 404 E CA 0.984 57.334 56.400 -0.084 0.000 0.804 404 E CB -0.144 29.495 29.700 -0.101 0.000 0.745 404 E HN 0.577 nan 8.360 nan 0.000 0.458 405 Q N 0.234 120.029 119.800 -0.007 0.000 2.119 405 Q HA -0.153 4.194 4.340 0.012 0.000 0.201 405 Q C 2.250 178.306 176.000 0.094 0.000 0.972 405 Q CA 0.716 56.539 55.803 0.033 0.000 0.847 405 Q CB -0.086 28.664 28.738 0.020 0.000 0.903 405 Q HN 0.168 nan 8.270 nan 0.000 0.433 406 L N 0.979 122.285 121.223 0.138 0.000 2.012 406 L HA -0.184 4.163 4.340 0.012 0.000 0.210 406 L C 1.915 178.909 176.870 0.208 0.000 1.073 406 L CA 1.699 56.669 54.840 0.216 0.000 0.748 406 L CB -0.439 41.797 42.059 0.294 0.000 0.891 406 L HN 0.231 nan 8.230 nan 0.000 0.431 407 I N -0.843 119.810 120.570 0.137 0.000 2.315 407 I HA -0.230 3.947 4.170 0.012 0.000 0.248 407 I C 2.411 178.580 176.117 0.086 0.000 1.117 407 I CA 1.117 62.478 61.300 0.102 0.000 1.404 407 I CB -0.333 37.695 38.000 0.048 0.000 1.071 407 I HN 0.306 nan 8.210 nan 0.000 0.419 408 E N 1.657 121.903 120.200 0.077 0.000 2.077 408 E HA -0.200 4.157 4.350 0.012 0.000 0.193 408 E C 2.161 178.828 176.600 0.111 0.000 0.989 408 E CA 1.763 58.206 56.400 0.072 0.000 0.800 408 E CB -0.183 29.551 29.700 0.057 0.000 0.746 408 E HN 0.406 nan 8.360 nan 0.000 0.452 409 A N 0.347 123.263 122.820 0.160 0.000 1.933 409 A HA -0.140 4.187 4.320 0.012 0.000 0.218 409 A C 2.345 180.113 177.584 0.308 0.000 1.175 409 A CA 1.519 53.694 52.037 0.231 0.000 0.628 409 A CB -0.695 18.466 19.000 0.268 0.000 0.814 409 A HN 0.350 nan 8.150 nan 0.000 0.444 410 I N -0.024 120.705 120.570 0.265 0.000 2.142 410 I HA -0.267 3.911 4.170 0.012 0.000 0.240 410 I C 2.141 178.230 176.117 -0.047 0.000 1.078 410 I CA 1.396 62.764 61.300 0.113 0.000 1.343 410 I CB -0.510 37.513 38.000 0.039 0.000 1.046 410 I HN 0.266 nan 8.210 nan 0.000 0.405 411 N N 1.126 119.828 118.700 0.004 0.000 2.120 411 N HA -0.156 4.591 4.740 0.012 0.000 0.188 411 N C 1.444 176.953 175.510 -0.001 0.000 1.024 411 N CA 1.231 54.270 53.050 -0.019 0.000 0.852 411 N CB -0.554 37.940 38.487 0.011 0.000 1.003 411 N HN 0.334 nan 8.380 nan 0.000 0.424 412 N N -0.096 118.637 118.700 0.054 0.000 2.494 412 N HA 0.050 4.797 4.740 0.012 0.000 0.182 412 N C 0.811 176.379 175.510 0.096 0.000 1.076 412 N CA 0.860 53.952 53.050 0.071 0.000 0.908 412 N CB -0.071 38.470 38.487 0.091 0.000 0.967 412 N HN 0.323 nan 8.380 nan 0.000 0.449 413 G N 1.115 109.989 108.800 0.124 0.000 2.198 413 G HA2 -0.255 3.712 3.960 0.012 0.000 0.257 413 G HA3 -0.255 3.712 3.960 0.012 0.000 0.257 413 G C -0.532 174.666 174.900 0.497 0.000 1.042 413 G CA 0.123 45.368 45.100 0.242 0.000 0.791 413 G HN 0.352 nan 8.290 nan 0.000 0.502 414 D N -0.600 120.065 120.400 0.443 0.000 2.441 414 D HA 0.404 5.051 4.640 0.012 0.000 0.221 414 D C 1.019 177.450 176.300 0.219 0.000 1.156 414 D CA -0.939 53.233 54.000 0.287 0.000 0.896 414 D CB -0.114 40.800 40.800 0.190 0.000 1.028 414 D HN 0.049 nan 8.370 nan 0.000 0.509 415 F N 2.734 122.616 119.950 -0.114 0.000 2.367 415 F HA -0.086 4.449 4.527 0.013 0.000 0.298 415 F C 1.953 177.669 175.800 -0.140 0.000 1.094 415 F CA 0.770 58.489 58.000 -0.468 0.000 1.409 415 F CB 0.365 39.058 39.000 -0.512 0.000 1.064 415 F HN 0.269 nan 8.300 nan 0.000 0.528 416 E N -0.014 120.150 120.200 -0.061 0.000 2.072 416 E HA -0.103 4.255 4.350 0.012 0.000 0.191 416 E C 2.571 179.106 176.600 -0.108 0.000 0.985 416 E CA 0.858 57.199 56.400 -0.100 0.000 0.801 416 E CB -1.058 28.642 29.700 -0.001 0.000 0.750 416 E HN 0.543 nan 8.360 nan 0.000 0.452 417 A N -0.061 122.743 122.820 -0.027 0.000 1.902 417 A HA -0.173 4.154 4.320 0.012 0.000 0.217 417 A C 2.091 179.668 177.584 -0.011 0.000 1.181 417 A CA 1.785 53.827 52.037 0.008 0.000 0.623 417 A CB -0.830 18.215 19.000 0.075 0.000 0.818 417 A HN 0.525 nan 8.150 nan 0.000 0.443 418 Y N 1.999 122.193 120.300 -0.176 0.000 2.097 418 Y HA -0.259 4.294 4.550 0.005 0.000 0.282 418 Y C 2.883 178.598 175.900 -0.309 0.000 1.152 418 Y CA 2.605 60.575 58.100 -0.217 0.000 1.136 418 Y CB -0.803 37.437 38.460 -0.367 0.000 0.975 418 Y HN 0.438 nan 8.280 nan 0.000 0.498 419 T N -2.513 111.732 114.554 -0.514 0.000 2.881 419 T HA -0.167 4.190 4.350 0.012 0.000 0.270 419 T C 1.985 176.507 174.700 -0.297 0.000 1.068 419 T CA 1.430 63.229 62.100 -0.503 0.000 1.131 419 T CB -0.496 68.049 68.868 -0.537 0.000 0.871 419 T HN 0.096 nan 8.240 nan 0.000 0.479 420 K N 0.735 121.009 120.400 -0.211 0.000 2.148 420 K HA 0.224 4.551 4.320 0.012 0.000 0.204 420 K C 2.163 178.715 176.600 -0.079 0.000 1.050 420 K CA 0.680 56.900 56.287 -0.113 0.000 0.942 420 K CB -0.702 31.759 32.500 -0.065 0.000 0.724 420 K HN 0.689 nan 8.250 nan 0.000 0.446 421 I N -0.532 119.976 120.570 -0.104 0.000 3.228 421 I HA 0.069 4.246 4.170 0.012 0.000 0.279 421 I C 0.584 176.664 176.117 -0.061 0.000 1.221 421 I CA -0.046 61.253 61.300 -0.001 0.000 1.458 421 I CB 0.322 38.360 38.000 0.063 0.000 1.105 421 I HN 0.159 nan 8.210 nan 0.000 0.445 422 C N 1.011 120.148 119.300 -0.272 0.000 2.341 422 C HA 0.266 4.733 4.460 0.012 0.000 0.338 422 C C 0.465 175.348 174.990 -0.179 0.000 1.257 422 C CA -0.943 57.888 59.018 -0.311 0.000 1.883 422 C CB 0.733 28.129 27.740 -0.574 0.000 2.334 422 C HN 0.312 nan 8.230 nan 0.000 0.524 423 D N 2.506 122.840 120.400 -0.111 0.000 2.414 423 D HA 0.140 4.787 4.640 0.012 0.000 0.242 423 D C -1.454 174.805 176.300 -0.067 0.000 1.129 423 D CA -0.719 53.250 54.000 -0.051 0.000 0.885 423 D CB 0.958 41.758 40.800 0.000 0.000 1.198 423 D HN 0.311 nan 8.370 nan 0.000 0.437 424 P HA 0.028 nan 4.420 nan 0.000 0.222 424 P C 0.856 178.144 177.300 -0.019 0.000 1.147 424 P CA 0.677 63.758 63.100 -0.033 0.000 0.790 424 P CB 0.259 31.948 31.700 -0.018 0.000 0.780 425 G N -0.606 108.184 108.800 -0.017 0.000 3.314 425 G HA2 0.094 4.062 3.960 0.012 0.000 0.238 425 G HA3 0.094 4.062 3.960 0.012 0.000 0.238 425 G C 0.158 175.045 174.900 -0.023 0.000 1.184 425 G CA -0.274 44.817 45.100 -0.015 0.000 0.806 425 G HN 0.213 nan 8.290 nan 0.000 0.536 426 L N 3.042 124.243 121.223 -0.035 0.000 2.601 426 L HA 0.286 4.633 4.340 0.012 0.000 0.277 426 L C 0.703 177.555 176.870 -0.030 0.000 1.219 426 L CA 0.240 55.055 54.840 -0.041 0.000 0.915 426 L CB 0.146 42.154 42.059 -0.085 0.000 1.160 426 L HN 0.109 nan 8.230 nan 0.000 0.494 427 T N 1.864 116.421 114.554 0.004 0.000 2.925 427 T HA 0.687 5.044 4.350 0.012 0.000 0.285 427 T C -0.158 174.525 174.700 -0.027 0.000 1.021 427 T CA -0.585 61.506 62.100 -0.016 0.000 1.042 427 T CB 1.553 70.411 68.868 -0.017 0.000 1.037 427 T HN 0.756 nan 8.240 nan 0.000 0.481 428 S N 1.202 116.822 115.700 -0.132 0.000 2.575 428 S HA 0.623 5.100 4.470 0.012 0.000 0.278 428 S C -1.566 172.872 174.600 -0.271 0.000 1.139 428 S CA -0.910 57.207 58.200 -0.138 0.000 0.954 428 S CB 0.576 63.867 63.200 0.152 0.000 1.054 428 S HN 0.632 nan 8.310 nan 0.000 0.483 429 F N 3.658 123.430 119.950 -0.297 0.000 2.415 429 F HA 0.548 5.082 4.527 0.012 0.000 0.348 429 F C 0.679 176.303 175.800 -0.293 0.000 1.119 429 F CA -0.357 57.426 58.000 -0.361 0.000 1.069 429 F CB 1.261 39.796 39.000 -0.775 0.000 1.124 429 F HN 0.716 nan 8.300 nan 0.000 0.472 430 E N 3.720 123.961 120.200 0.069 0.000 2.388 430 E HA 0.291 4.649 4.350 0.012 0.000 0.280 430 E C -2.836 173.808 176.600 0.072 0.000 1.019 430 E CA -2.021 54.405 56.400 0.044 0.000 0.806 430 E CB 1.804 31.575 29.700 0.117 0.000 1.246 430 E HN 0.124 nan 8.360 nan 0.000 0.443 431 P HA -0.210 nan 4.420 nan 0.000 0.217 431 P C 0.769 178.119 177.300 0.083 0.000 1.151 431 P CA 1.230 64.357 63.100 0.045 0.000 0.849 431 P CB 0.210 31.923 31.700 0.022 0.000 0.787 432 E N -1.060 119.220 120.200 0.134 0.000 2.347 432 E HA -0.006 4.351 4.350 0.012 0.000 0.196 432 E C 1.709 178.523 176.600 0.357 0.000 1.008 432 E CA 0.782 57.330 56.400 0.247 0.000 0.852 432 E CB -0.466 29.393 29.700 0.264 0.000 0.783 432 E HN 0.215 nan 8.360 nan 0.000 0.505 433 A N 0.376 123.305 122.820 0.182 0.000 2.275 433 A HA 0.148 4.476 4.320 0.012 0.000 0.212 433 A C 1.084 178.661 177.584 -0.012 0.000 1.201 433 A CA -0.179 51.813 52.037 -0.075 0.000 0.843 433 A CB -0.287 18.550 19.000 -0.272 0.000 0.873 433 A HN 0.286 nan 8.150 nan 0.000 0.492 434 L N -2.133 119.117 121.223 0.045 0.000 3.634 434 L HA -0.306 4.041 4.340 0.012 0.000 0.423 434 L C 1.216 178.092 176.870 0.011 0.000 1.253 434 L CA 0.350 55.208 54.840 0.030 0.000 0.885 434 L CB -2.222 39.858 42.059 0.036 0.000 1.789 434 L HN 0.927 nan 8.230 nan 0.000 0.904 435 G N -1.786 107.021 108.800 0.012 0.000 2.176 435 G HA2 -0.255 3.712 3.960 0.012 0.000 0.253 435 G HA3 -0.255 3.712 3.960 0.012 0.000 0.253 435 G C 0.257 175.200 174.900 0.071 0.000 0.979 435 G CA 0.354 45.450 45.100 -0.007 0.000 0.641 435 G HN 0.497 nan 8.290 nan 0.000 0.530 436 N N -0.245 118.507 118.700 0.086 0.000 2.472 436 N HA 0.567 5.314 4.740 0.012 0.000 0.289 436 N C -0.570 175.007 175.510 0.111 0.000 1.156 436 N CA -0.565 52.541 53.050 0.094 0.000 0.940 436 N CB 2.009 40.482 38.487 -0.024 0.000 1.200 436 N HN 0.204 nan 8.380 nan 0.000 0.511 437 L N 1.944 123.148 121.223 -0.032 0.000 2.265 437 L HA 0.334 4.681 4.340 0.012 0.000 0.288 437 L C -0.445 176.269 176.870 -0.260 0.000 1.058 437 L CA -0.504 54.104 54.840 -0.386 0.000 0.809 437 L CB 0.767 42.480 42.059 -0.577 0.000 1.179 437 L HN 0.326 nan 8.230 nan 0.000 0.429 438 V N 1.663 121.413 119.914 -0.273 0.000 2.815 438 V HA 0.622 4.750 4.120 0.012 0.000 0.314 438 V C -0.265 175.754 176.094 -0.126 0.000 1.064 438 V CA -0.895 61.271 62.300 -0.224 0.000 0.952 438 V CB 1.744 33.318 31.823 -0.416 0.000 1.020 438 V HN 0.671 nan 8.190 nan 0.000 0.439 439 E N 2.914 123.080 120.200 -0.057 0.000 2.081 439 E HA 0.179 4.536 4.350 0.012 0.000 0.270 439 E C 1.360 177.980 176.600 0.033 0.000 1.180 439 E CA 0.623 57.014 56.400 -0.014 0.000 0.926 439 E CB 0.934 30.641 29.700 0.011 0.000 1.035 439 E HN 1.012 nan 8.360 nan 0.000 0.418 440 G N 3.392 112.173 108.800 -0.032 0.000 2.485 440 G HA2 -0.272 3.695 3.960 0.012 0.000 0.221 440 G HA3 -0.272 3.695 3.960 0.012 0.000 0.221 440 G C 1.229 176.085 174.900 -0.074 0.000 1.115 440 G CA 0.448 45.443 45.100 -0.175 0.000 0.751 440 G HN 0.300 nan 8.290 nan 0.000 0.567 441 M N 0.427 120.077 119.600 0.083 0.000 2.200 441 M HA 0.056 4.544 4.480 0.012 0.000 0.265 441 M C 1.975 178.459 176.300 0.307 0.000 1.066 441 M CA 1.195 56.634 55.300 0.231 0.000 1.127 441 M CB -0.896 31.792 32.600 0.146 0.000 1.379 441 M HN 0.311 nan 8.290 nan 0.000 0.420 442 D N -0.298 120.239 120.400 0.229 0.000 2.103 442 D HA -0.152 4.496 4.640 0.012 0.000 0.199 442 D C 1.911 178.373 176.300 0.270 0.000 0.978 442 D CA 0.898 55.026 54.000 0.214 0.000 0.829 442 D CB -0.067 40.831 40.800 0.164 0.000 0.981 442 D HN 0.241 nan 8.370 nan 0.000 0.464 443 F N -0.002 120.059 119.950 0.184 0.000 2.293 443 F HA -0.029 4.505 4.527 0.011 0.000 0.300 443 F C 2.009 178.080 175.800 0.451 0.000 1.086 443 F CA 1.378 59.531 58.000 0.255 0.000 1.375 443 F CB 0.019 39.184 39.000 0.275 0.000 1.045 443 F HN 0.154 nan 8.300 nan 0.000 0.516 444 H N -0.900 118.387 119.070 0.361 0.000 2.535 444 H HA 0.002 4.564 4.556 0.010 0.000 0.273 444 H C 2.346 177.843 175.328 0.281 0.000 0.983 444 H CA 0.492 56.791 56.048 0.417 0.000 1.238 444 H CB 0.080 30.146 29.762 0.507 0.000 1.412 444 H HN 0.263 nan 8.280 nan 0.000 0.562 445 K N 1.407 121.928 120.400 0.202 0.000 2.113 445 K HA -0.202 4.125 4.320 0.012 0.000 0.208 445 K C 1.653 178.171 176.600 -0.135 0.000 1.047 445 K CA 1.612 57.789 56.287 -0.183 0.000 0.928 445 K CB -1.307 31.063 32.500 -0.217 0.000 0.716 445 K HN 0.274 nan 8.250 nan 0.000 0.446 446 F N 0.175 119.940 119.950 -0.309 0.000 2.171 446 F HA -0.094 4.440 4.527 0.012 0.000 0.300 446 F C 2.091 177.613 175.800 -0.464 0.000 1.090 446 F CA 1.561 59.281 58.000 -0.466 0.000 1.293 446 F CB -0.036 38.516 39.000 -0.746 0.000 1.013 446 F HN 0.354 nan 8.300 nan 0.000 0.486 447 Y N -1.965 118.325 120.300 -0.016 0.000 2.395 447 Y HA -0.125 4.432 4.550 0.011 0.000 0.293 447 Y C 2.010 177.731 175.900 -0.297 0.000 1.123 447 Y CA 0.855 58.853 58.100 -0.170 0.000 1.227 447 Y CB -0.565 37.757 38.460 -0.231 0.000 1.012 447 Y HN 0.010 nan 8.280 nan 0.000 0.552 448 F N 0.331 120.202 119.950 -0.131 0.000 2.149 448 F HA -0.092 4.438 4.527 0.005 0.000 0.294 448 F C 2.097 177.765 175.800 -0.220 0.000 1.095 448 F CA 1.257 59.162 58.000 -0.159 0.000 1.276 448 F CB -0.412 38.474 39.000 -0.191 0.000 1.023 448 F HN -0.046 nan 8.300 nan 0.000 0.480 449 E N -0.169 119.944 120.200 -0.145 0.000 2.153 449 E HA -0.160 4.197 4.350 0.012 0.000 0.194 449 E C 1.030 177.465 176.600 -0.275 0.000 0.988 449 E CA 1.211 57.475 56.400 -0.227 0.000 0.811 449 E CB -0.108 29.408 29.700 -0.306 0.000 0.746 449 E HN 0.338 nan 8.360 nan 0.000 0.466 450 N N -0.811 117.658 118.700 -0.385 0.000 2.177 450 N HA 0.149 4.896 4.740 0.012 0.000 0.218 450 N C 0.405 175.774 175.510 -0.236 0.000 1.182 450 N CA 0.193 53.007 53.050 -0.393 0.000 0.882 450 N CB 1.523 39.563 38.487 -0.745 0.000 1.052 450 N HN 0.064 nan 8.380 nan 0.000 0.519 451 L N -0.917 120.199 121.223 -0.178 0.000 1.719 451 L HA 0.267 4.614 4.340 0.012 0.000 0.119 451 L C 1.236 178.028 176.870 -0.131 0.000 1.421 451 L CA 0.279 55.045 54.840 -0.123 0.000 1.093 451 L CB -0.374 41.640 42.059 -0.076 0.000 2.237 451 L HN -0.175 nan 8.230 nan 0.000 0.465 452 L N 0.357 121.462 121.223 -0.197 0.000 2.056 452 L HA -0.118 4.230 4.340 0.012 0.000 0.207 452 L C 2.412 179.213 176.870 -0.114 0.000 1.078 452 L CA 1.790 56.492 54.840 -0.231 0.000 0.749 452 L CB -0.638 41.117 42.059 -0.506 0.000 0.901 452 L HN 0.474 nan 8.230 nan 0.000 0.433 453 S N -0.270 115.398 115.700 -0.053 0.000 2.387 453 S HA -0.150 4.328 4.470 0.012 0.000 0.226 453 S C 2.309 176.902 174.600 -0.012 0.000 1.026 453 S CA 1.167 59.376 58.200 0.015 0.000 0.972 453 S CB -0.573 62.666 63.200 0.065 0.000 0.814 453 S HN 0.419 nan 8.310 nan 0.000 0.477 454 K N 2.529 122.905 120.400 -0.040 0.000 2.209 454 K HA 0.006 4.333 4.320 0.012 0.000 0.204 454 K C 0.889 177.471 176.600 -0.030 0.000 1.048 454 K CA 1.250 57.513 56.287 -0.039 0.000 0.940 454 K CB -1.091 31.374 32.500 -0.059 0.000 0.729 454 K HN 0.733 nan 8.250 nan 0.000 0.451 455 N N 0.448 119.127 118.700 -0.034 0.000 2.499 455 N HA 0.035 4.782 4.740 0.012 0.000 0.281 455 N C 0.163 175.669 175.510 -0.008 0.000 1.098 455 N CA 0.591 53.627 53.050 -0.023 0.000 0.979 455 N CB 1.709 40.175 38.487 -0.034 0.000 1.121 455 N HN 0.187 nan 8.380 nan 0.000 0.466 456 S N 0.982 116.683 115.700 0.001 0.000 2.629 456 S HA 0.176 4.653 4.470 0.012 0.000 0.236 456 S C 0.256 174.866 174.600 0.016 0.000 1.010 456 S CA -0.550 57.655 58.200 0.009 0.000 0.981 456 S CB 0.131 63.337 63.200 0.009 0.000 0.919 456 S HN 0.523 nan 8.310 nan 0.000 0.514 457 K N 2.984 123.395 120.400 0.019 0.000 2.350 457 K HA 0.282 4.610 4.320 0.012 0.000 0.279 457 K C -2.707 173.920 176.600 0.045 0.000 1.027 457 K CA -1.506 54.801 56.287 0.033 0.000 0.969 457 K CB 0.188 32.713 32.500 0.043 0.000 0.954 457 K HN 0.187 nan 8.250 nan 0.000 0.474 458 P HA 0.103 nan 4.420 nan 0.000 0.271 458 P C -0.585 176.771 177.300 0.093 0.000 1.218 458 P CA -0.070 63.066 63.100 0.061 0.000 0.780 458 P CB 0.372 32.100 31.700 0.047 0.000 0.901 459 I N -0.424 120.208 120.570 0.103 0.000 2.610 459 I HA 0.500 4.677 4.170 0.012 0.000 0.289 459 I C -1.695 174.521 176.117 0.165 0.000 1.163 459 I CA -0.912 60.471 61.300 0.137 0.000 1.044 459 I CB 2.275 40.341 38.000 0.109 0.000 1.251 459 I HN 0.199 nan 8.210 nan 0.000 0.424 460 H N 4.458 123.564 119.070 0.061 0.000 2.511 460 H HA 0.574 5.135 4.556 0.008 0.000 0.328 460 H C -1.018 174.344 175.328 0.057 0.000 1.044 460 H CA 0.052 56.128 56.048 0.046 0.000 1.212 460 H CB 1.659 31.441 29.762 0.034 0.000 1.428 460 H HN 0.736 nan 8.280 nan 0.000 0.483 461 T N 4.691 119.069 114.554 -0.294 0.000 2.837 461 T HA 0.336 4.693 4.350 0.012 0.000 0.285 461 T C -0.340 174.146 174.700 -0.358 0.000 0.984 461 T CA -0.426 61.545 62.100 -0.215 0.000 1.049 461 T CB 0.740 69.545 68.868 -0.104 0.000 0.947 461 T HN 0.620 nan 8.240 nan 0.000 0.472 462 T N 3.713 118.172 114.554 -0.158 0.000 2.824 462 T HA 0.536 4.893 4.350 0.012 0.000 0.282 462 T C -0.139 174.554 174.700 -0.012 0.000 0.993 462 T CA -0.500 61.541 62.100 -0.098 0.000 0.967 462 T CB 0.716 69.575 68.868 -0.015 0.000 0.960 462 T HN 0.420 nan 8.240 nan 0.000 0.441 463 I N 3.968 124.526 120.570 -0.020 0.000 2.330 463 I HA 0.388 4.565 4.170 0.012 0.000 0.289 463 I C -0.559 175.587 176.117 0.048 0.000 1.001 463 I CA -0.637 60.676 61.300 0.023 0.000 1.193 463 I CB 1.045 38.983 38.000 -0.103 0.000 1.345 463 I HN 0.335 nan 8.210 nan 0.000 0.461 464 L N 6.894 128.179 121.223 0.102 0.000 2.307 464 L HA 0.431 4.779 4.340 0.012 0.000 0.284 464 L C 0.074 177.005 176.870 0.102 0.000 1.023 464 L CA -0.717 54.172 54.840 0.082 0.000 0.810 464 L CB 1.146 43.249 42.059 0.074 0.000 1.231 464 L HN 0.629 nan 8.230 nan 0.000 0.423 465 N N 1.425 120.169 118.700 0.074 0.000 2.714 465 N HA -0.123 4.624 4.740 0.012 0.000 0.253 465 N C -2.323 173.258 175.510 0.118 0.000 1.024 465 N CA 0.226 53.324 53.050 0.080 0.000 0.726 465 N CB -1.256 37.275 38.487 0.072 0.000 0.908 465 N HN 0.410 nan 8.380 nan 0.000 0.542 466 P HA 0.095 nan 4.420 nan 0.000 0.272 466 P C -0.304 177.075 177.300 0.132 0.000 1.223 466 P CA 0.560 63.750 63.100 0.150 0.000 0.784 466 P CB 0.922 32.660 31.700 0.065 0.000 0.923 467 H N 0.706 119.812 119.070 0.060 0.000 2.782 467 H HA 0.389 4.952 4.556 0.013 0.000 0.347 467 H C -1.608 173.708 175.328 -0.021 0.000 1.038 467 H CA -0.596 55.442 56.048 -0.018 0.000 1.255 467 H CB 1.742 31.482 29.762 -0.036 0.000 1.623 467 H HN 0.032 nan 8.280 nan 0.000 0.525 468 V N 6.131 125.912 119.914 -0.222 0.000 2.448 468 V HA 0.214 4.342 4.120 0.012 0.000 0.295 468 V C -0.076 175.929 176.094 -0.148 0.000 1.025 468 V CA -0.737 61.514 62.300 -0.081 0.000 0.859 468 V CB 1.549 33.306 31.823 -0.109 0.000 0.988 468 V HN 0.724 nan 8.190 nan 0.000 0.431 469 H N 3.382 122.529 119.070 0.127 0.000 2.556 469 H HA 0.393 4.956 4.556 0.012 0.000 0.310 469 H C -0.628 174.753 175.328 0.089 0.000 1.057 469 H CA -0.337 55.788 56.048 0.129 0.000 1.264 469 H CB 1.997 31.857 29.762 0.162 0.000 1.404 469 H HN 0.372 nan 8.280 nan 0.000 0.462 470 V N 6.532 126.539 119.914 0.157 0.000 2.408 470 V HA 0.095 4.222 4.120 0.012 0.000 0.267 470 V C 0.977 177.169 176.094 0.163 0.000 1.047 470 V CA -0.118 62.263 62.300 0.135 0.000 0.937 470 V CB 0.577 32.452 31.823 0.088 0.000 0.999 470 V HN 0.633 nan 8.190 nan 0.000 0.472 471 I N 5.370 126.049 120.570 0.182 0.000 3.004 471 I HA 0.569 4.747 4.170 0.012 0.000 0.328 471 I C 0.906 177.113 176.117 0.151 0.000 1.296 471 I CA 0.082 61.476 61.300 0.156 0.000 1.005 471 I CB 0.093 38.183 38.000 0.150 0.000 1.928 471 I HN 0.880 nan 8.210 nan 0.000 0.545 472 G N 1.171 110.054 108.800 0.140 0.000 2.655 472 G HA2 -0.169 3.798 3.960 0.012 0.000 0.680 472 G HA3 -0.169 3.798 3.960 0.012 0.000 0.680 472 G C 0.501 175.494 174.900 0.156 0.000 1.302 472 G CA -0.602 44.573 45.100 0.125 0.000 0.872 472 G HN 0.314 nan 8.290 nan 0.000 0.540 473 E N -0.059 120.212 120.200 0.117 0.000 2.130 473 E HA -0.127 4.231 4.350 0.012 0.000 0.196 473 E C 1.045 177.719 176.600 0.122 0.000 0.998 473 E CA 1.844 58.307 56.400 0.104 0.000 0.806 473 E CB 0.026 29.754 29.700 0.047 0.000 0.738 473 E HN 0.539 nan 8.360 nan 0.000 0.459 474 D N -0.955 119.522 120.400 0.128 0.000 2.513 474 D HA 0.294 4.941 4.640 0.012 0.000 0.222 474 D C -0.355 176.128 176.300 0.306 0.000 1.210 474 D CA 0.056 54.081 54.000 0.042 0.000 0.825 474 D CB 0.984 41.786 40.800 0.004 0.000 1.037 474 D HN 0.013 nan 8.370 nan 0.000 0.506 475 A N 0.384 123.475 122.820 0.451 0.000 2.449 475 A HA 0.859 5.187 4.320 0.012 0.000 0.302 475 A C -0.931 176.927 177.584 0.456 0.000 1.048 475 A CA -0.451 51.887 52.037 0.501 0.000 0.708 475 A CB 1.970 21.149 19.000 0.297 0.000 1.274 475 A HN 0.066 nan 8.150 nan 0.000 0.410 476 A N -0.082 122.993 122.820 0.425 0.000 2.588 476 A HA 0.846 5.174 4.320 0.012 0.000 0.290 476 A C -1.072 176.704 177.584 0.320 0.000 1.136 476 A CA -0.088 52.097 52.037 0.246 0.000 0.681 476 A CB 1.056 20.024 19.000 -0.054 0.000 1.282 476 A HN 2.406 nan 8.150 nan 0.000 0.421 477 C N 0.733 120.213 119.300 0.300 0.000 2.871 477 C HA 0.727 5.195 4.460 0.012 0.000 0.378 477 C C -1.487 173.718 174.990 0.358 0.000 1.052 477 C CA -0.351 58.877 59.018 0.350 0.000 1.250 477 C CB -0.223 27.689 27.740 0.286 0.000 1.689 477 C HN 0.971 nan 8.230 nan 0.000 0.506 478 I N 5.499 126.312 120.570 0.405 0.000 2.465 478 I HA 0.757 4.934 4.170 0.012 0.000 0.291 478 I C -0.044 176.304 176.117 0.385 0.000 1.014 478 I CA -0.088 61.441 61.300 0.382 0.000 1.093 478 I CB 1.689 39.927 38.000 0.396 0.000 1.267 478 I HN 0.944 nan 8.210 nan 0.000 0.431 479 A N 7.221 130.243 122.820 0.336 0.000 2.318 479 A HA 0.780 5.107 4.320 0.012 0.000 0.317 479 A C -1.542 176.209 177.584 0.277 0.000 1.159 479 A CA -0.325 51.839 52.037 0.212 0.000 0.799 479 A CB 0.820 19.908 19.000 0.147 0.000 1.194 479 A HN 0.752 nan 8.150 nan 0.000 0.479 480 Y N -0.221 120.144 120.300 0.108 0.000 2.609 480 Y HA 0.756 5.319 4.550 0.021 0.000 0.336 480 Y C -1.197 174.745 175.900 0.070 0.000 1.129 480 Y CA -1.506 56.646 58.100 0.086 0.000 1.040 480 Y CB 0.913 39.426 38.460 0.088 0.000 1.310 480 Y HN 0.479 nan 8.280 nan 0.000 0.460 481 I N 3.039 123.734 120.570 0.209 0.000 2.353 481 I HA 0.460 4.638 4.170 0.012 0.000 0.293 481 I C -0.226 176.036 176.117 0.242 0.000 0.992 481 I CA -0.699 60.679 61.300 0.129 0.000 1.268 481 I CB 1.566 39.617 38.000 0.085 0.000 1.387 481 I HN 0.635 nan 8.210 nan 0.000 0.478 482 R N 6.989 127.602 120.500 0.188 0.000 2.337 482 R HA 0.552 4.899 4.340 0.012 0.000 0.319 482 R C -1.451 174.919 176.300 0.116 0.000 0.954 482 R CA -0.578 55.645 56.100 0.205 0.000 0.840 482 R CB 0.911 31.367 30.300 0.261 0.000 1.164 482 R HN 0.617 nan 8.270 nan 0.000 0.472 483 L N 3.680 124.958 121.223 0.092 0.000 2.289 483 L HA 0.425 4.772 4.340 0.012 0.000 0.285 483 L C -0.324 176.591 176.870 0.075 0.000 1.049 483 L CA -0.451 54.436 54.840 0.078 0.000 0.804 483 L CB 2.093 44.191 42.059 0.066 0.000 1.195 483 L HN 0.646 nan 8.230 nan 0.000 0.428 484 T N 2.745 117.364 114.554 0.109 0.000 2.815 484 T HA 0.326 4.683 4.350 0.012 0.000 0.289 484 T C -0.408 174.420 174.700 0.213 0.000 1.000 484 T CA -0.603 61.580 62.100 0.140 0.000 0.958 484 T CB 1.340 70.289 68.868 0.134 0.000 0.944 484 T HN 0.470 nan 8.240 nan 0.000 0.442 485 Q N 2.625 122.527 119.800 0.171 0.000 2.261 485 Q HA 0.624 4.971 4.340 0.012 0.000 0.252 485 Q C -0.825 175.290 176.000 0.191 0.000 0.915 485 Q CA -0.680 55.194 55.803 0.119 0.000 0.915 485 Q CB 1.152 29.951 28.738 0.101 0.000 1.204 485 Q HN 0.819 nan 8.270 nan 0.000 0.421 486 Y N -1.004 119.316 120.300 0.033 0.000 2.764 486 Y HA 0.686 5.242 4.550 0.010 0.000 0.331 486 Y C -1.767 174.142 175.900 0.016 0.000 1.280 486 Y CA -1.505 56.609 58.100 0.023 0.000 1.065 486 Y CB 0.789 39.256 38.460 0.012 0.000 1.319 486 Y HN 0.378 nan 8.280 nan 0.000 0.453 487 I N 2.737 123.411 120.570 0.172 0.000 2.441 487 I HA 0.317 4.494 4.170 0.012 0.000 0.295 487 I C -0.768 175.472 176.117 0.206 0.000 0.994 487 I CA -0.420 60.918 61.300 0.064 0.000 1.144 487 I CB 1.472 39.506 38.000 0.057 0.000 1.314 487 I HN 0.689 nan 8.210 nan 0.000 0.445 488 D N 4.086 124.547 120.400 0.102 0.000 2.294 488 D HA 0.234 4.881 4.640 0.012 0.000 0.250 488 D C 1.308 177.666 176.300 0.097 0.000 1.058 488 D CA -0.572 53.531 54.000 0.171 0.000 0.950 488 D CB 1.249 42.127 40.800 0.131 0.000 1.158 488 D HN 0.588 nan 8.370 nan 0.000 0.453 489 G N -0.067 108.787 108.800 0.088 0.000 2.505 489 G HA2 -0.355 3.613 3.960 0.012 0.000 0.220 489 G HA3 -0.355 3.613 3.960 0.012 0.000 0.220 489 G C 1.458 176.381 174.900 0.037 0.000 1.145 489 G CA 1.799 46.931 45.100 0.053 0.000 0.761 489 G HN 0.767 nan 8.290 nan 0.000 0.571 490 Q N -0.132 119.689 119.800 0.035 0.000 2.466 490 Q HA 0.434 4.781 4.340 0.012 0.000 0.210 490 Q C 2.099 178.108 176.000 0.015 0.000 0.961 490 Q CA 1.443 57.258 55.803 0.022 0.000 0.953 490 Q CB -0.721 28.028 28.738 0.019 0.000 1.011 490 Q HN 1.742 nan 8.270 nan 0.000 0.516 491 G N -0.036 108.775 108.800 0.019 0.000 2.317 491 G HA2 -0.267 3.701 3.960 0.012 0.000 0.227 491 G HA3 -0.267 3.701 3.960 0.012 0.000 0.227 491 G C 0.647 175.544 174.900 -0.005 0.000 1.042 491 G CA -0.031 45.075 45.100 0.010 0.000 0.623 491 G HN 0.732 nan 8.290 nan 0.000 0.509 492 R N 2.163 122.654 120.500 -0.014 0.000 2.679 492 R HA 0.479 4.827 4.340 0.012 0.000 0.268 492 R C -2.324 173.927 176.300 -0.081 0.000 1.044 492 R CA -0.530 55.546 56.100 -0.040 0.000 1.105 492 R CB 0.065 30.341 30.300 -0.039 0.000 0.989 492 R HN 0.326 nan 8.270 nan 0.000 0.447 493 P HA 0.346 nan 4.420 nan 0.000 0.292 493 P C -0.994 176.152 177.300 -0.256 0.000 1.283 493 P CA -0.624 62.367 63.100 -0.181 0.000 0.835 493 P CB 1.530 33.162 31.700 -0.114 0.000 1.017 494 R N 0.491 120.699 120.500 -0.487 0.000 2.817 494 R HA 0.727 5.075 4.340 0.012 0.000 0.268 494 R C -0.624 175.388 176.300 -0.480 0.000 1.027 494 R CA -0.676 55.135 56.100 -0.481 0.000 0.928 494 R CB 1.975 31.958 30.300 -0.530 0.000 1.228 494 R HN 0.345 nan 8.270 nan 0.000 0.469 495 T N 0.542 114.980 114.554 -0.193 0.000 2.893 495 T HA 0.462 4.819 4.350 0.012 0.000 0.291 495 T C -0.835 173.930 174.700 0.110 0.000 1.028 495 T CA -0.765 61.325 62.100 -0.017 0.000 0.995 495 T CB 1.726 70.595 68.868 0.003 0.000 1.051 495 T HN 0.624 nan 8.240 nan 0.000 0.470 496 S N 1.982 117.797 115.700 0.191 0.000 2.548 496 S HA 0.632 5.109 4.470 0.012 0.000 0.286 496 S C -1.182 173.479 174.600 0.101 0.000 1.098 496 S CA -0.856 57.439 58.200 0.157 0.000 0.930 496 S CB 2.099 65.413 63.200 0.191 0.000 1.070 496 S HN 0.759 nan 8.310 nan 0.000 0.480 497 Q N 1.600 121.441 119.800 0.069 0.000 2.309 497 Q HA 0.687 5.035 4.340 0.012 0.000 0.264 497 Q C -1.034 174.988 176.000 0.037 0.000 1.008 497 Q CA -0.578 55.257 55.803 0.052 0.000 0.853 497 Q CB 1.630 30.391 28.738 0.038 0.000 1.314 497 Q HN 0.974 nan 8.270 nan 0.000 0.448 498 S N 2.151 117.871 115.700 0.034 0.000 2.564 498 S HA 0.576 5.053 4.470 0.012 0.000 0.274 498 S C -1.372 173.212 174.600 -0.027 0.000 1.124 498 S CA -0.982 57.221 58.200 0.005 0.000 0.869 498 S CB 1.795 65.006 63.200 0.018 0.000 1.105 498 S HN 0.631 nan 8.310 nan 0.000 0.472 499 E N 0.997 121.152 120.200 -0.075 0.000 2.151 499 E HA 0.579 4.936 4.350 0.012 0.000 0.275 499 E C -0.972 175.499 176.600 -0.215 0.000 0.936 499 E CA -0.430 55.891 56.400 -0.131 0.000 0.777 499 E CB 1.538 31.169 29.700 -0.115 0.000 1.108 499 E HN 0.663 nan 8.360 nan 0.000 0.401 500 E N 1.410 121.387 120.200 -0.371 0.000 2.272 500 E HA 0.450 4.808 4.350 0.012 0.000 0.269 500 E C -1.044 175.322 176.600 -0.391 0.000 0.877 500 E CA -0.773 55.366 56.400 -0.434 0.000 0.755 500 E CB 2.154 31.513 29.700 -0.568 0.000 1.192 500 E HN 0.286 nan 8.360 nan 0.000 0.422 501 T N 2.797 117.265 114.554 -0.143 0.000 2.807 501 T HA 0.489 4.847 4.350 0.012 0.000 0.279 501 T C -0.471 174.324 174.700 0.159 0.000 0.993 501 T CA -0.709 61.407 62.100 0.028 0.000 0.970 501 T CB 0.858 69.758 68.868 0.054 0.000 0.950 501 T HN 0.221 nan 8.240 nan 0.000 0.441 502 R N 1.945 122.582 120.500 0.228 0.000 2.513 502 R HA 0.633 4.980 4.340 0.012 0.000 0.301 502 R C -1.274 175.040 176.300 0.022 0.000 0.968 502 R CA -0.766 55.398 56.100 0.107 0.000 0.872 502 R CB 2.181 32.560 30.300 0.132 0.000 1.177 502 R HN 0.362 nan 8.270 nan 0.000 0.444 503 V N 2.798 122.660 119.914 -0.086 0.000 2.427 503 V HA 0.428 4.555 4.120 0.012 0.000 0.286 503 V C -0.762 175.239 176.094 -0.156 0.000 1.034 503 V CA -0.688 61.626 62.300 0.022 0.000 0.893 503 V CB 1.205 33.108 31.823 0.133 0.000 0.982 503 V HN 0.658 nan 8.190 nan 0.000 0.452 504 W N 2.839 124.267 121.300 0.213 0.000 2.702 504 W HA 0.592 5.260 4.660 0.014 0.000 0.331 504 W C -0.166 176.659 176.519 0.509 0.000 1.049 504 W CA -0.419 57.105 57.345 0.299 0.000 1.230 504 W CB 1.147 30.682 29.460 0.126 0.000 1.408 504 W HN 0.581 nan 8.180 nan 0.000 0.492 505 H N 2.735 122.192 119.070 0.645 0.000 2.744 505 H HA 0.403 4.967 4.556 0.013 0.000 0.339 505 H C -0.778 174.692 175.328 0.237 0.000 1.004 505 H CA -1.096 55.189 56.048 0.395 0.000 1.257 505 H CB 1.388 31.264 29.762 0.189 0.000 1.552 505 H HN 0.551 nan 8.280 nan 0.000 0.522 506 R N 5.045 125.290 120.500 -0.426 0.000 2.216 506 R HA 0.247 4.594 4.340 0.012 0.000 0.332 506 R C -0.843 174.996 176.300 -0.769 0.000 1.056 506 R CA -0.530 55.062 56.100 -0.847 0.000 0.901 506 R CB 0.480 29.899 30.300 -1.468 0.000 1.039 506 R HN 0.562 nan 8.270 nan 0.000 0.456 507 R N 3.811 123.970 120.500 -0.569 0.000 2.480 507 R HA 0.133 4.481 4.340 0.012 0.000 0.306 507 R C -0.996 175.152 176.300 -0.253 0.000 0.958 507 R CA -0.413 55.440 56.100 -0.413 0.000 0.861 507 R CB 1.086 31.196 30.300 -0.316 0.000 1.171 507 R HN 0.860 nan 8.270 nan 0.000 0.445 508 D N 2.942 123.224 120.400 -0.196 0.000 2.697 508 D HA -0.190 4.457 4.640 0.012 0.000 0.235 508 D C 0.857 177.062 176.300 -0.159 0.000 1.167 508 D CA 1.885 55.800 54.000 -0.142 0.000 0.656 508 D CB -0.701 40.040 40.800 -0.099 0.000 1.025 508 D HN 1.040 nan 8.370 nan 0.000 0.419 509 G N -1.123 107.548 108.800 -0.215 0.000 2.189 509 G HA2 -0.362 3.606 3.960 0.012 0.000 0.267 509 G HA3 -0.362 3.606 3.960 0.012 0.000 0.267 509 G C 0.207 174.967 174.900 -0.234 0.000 0.975 509 G CA 0.876 45.846 45.100 -0.216 0.000 0.644 509 G HN 1.009 nan 8.290 nan 0.000 0.537 510 K N -0.979 119.284 120.400 -0.229 0.000 2.292 510 K HA 0.604 4.931 4.320 0.012 0.000 0.257 510 K C -0.336 176.173 176.600 -0.152 0.000 0.940 510 K CA -1.161 55.041 56.287 -0.143 0.000 0.811 510 K CB 0.955 33.423 32.500 -0.054 0.000 1.120 510 K HN 0.477 nan 8.250 nan 0.000 0.428 511 W N 2.274 123.573 121.300 -0.002 0.000 2.303 511 W HA 0.473 5.137 4.660 0.007 0.000 0.318 511 W C -0.018 176.658 176.519 0.263 0.000 1.362 511 W CA -0.585 56.814 57.345 0.090 0.000 1.234 511 W CB 0.509 29.940 29.460 -0.048 0.000 1.248 511 W HN 0.440 nan 8.180 nan 0.000 0.546 512 L N 3.569 125.156 121.223 0.606 0.000 2.386 512 L HA 0.298 4.646 4.340 0.012 0.000 0.271 512 L C 0.033 177.074 176.870 0.285 0.000 0.993 512 L CA -0.921 54.153 54.840 0.390 0.000 0.819 512 L CB 1.700 43.852 42.059 0.155 0.000 1.294 512 L HN 0.415 nan 8.230 nan 0.000 0.414 513 N N 1.344 119.947 118.700 -0.163 0.000 2.411 513 N HA 0.181 4.928 4.740 0.012 0.000 0.259 513 N C 0.667 176.020 175.510 -0.262 0.000 1.103 513 N CA -0.334 52.326 53.050 -0.650 0.000 0.954 513 N CB 1.411 39.346 38.487 -0.920 0.000 1.085 513 N HN 0.574 nan 8.380 nan 0.000 0.485 514 V N 0.891 120.717 119.914 -0.147 0.000 3.431 514 V HA 0.273 4.401 4.120 0.012 0.000 0.253 514 V C 0.146 176.261 176.094 0.035 0.000 1.184 514 V CA 0.551 62.837 62.300 -0.023 0.000 1.104 514 V CB -0.483 31.364 31.823 0.039 0.000 0.799 514 V HN 0.700 nan 8.190 nan 0.000 0.462 515 H N -0.607 118.403 119.070 -0.100 0.000 3.012 515 H HA 0.669 5.233 4.556 0.013 0.000 0.367 515 H C -2.072 173.290 175.328 0.056 0.000 1.211 515 H CA -1.102 54.924 56.048 -0.038 0.000 1.139 515 H CB 2.196 31.939 29.762 -0.032 0.000 1.838 515 H HN 0.230 nan 8.280 nan 0.000 0.550 516 Y N 3.487 123.338 120.300 -0.747 0.000 2.401 516 Y HA 0.372 4.932 4.550 0.017 0.000 0.330 516 Y C -1.847 173.779 175.900 -0.456 0.000 1.071 516 Y CA -0.676 57.166 58.100 -0.429 0.000 1.049 516 Y CB 1.127 39.500 38.460 -0.145 0.000 1.239 516 Y HN 0.871 nan 8.280 nan 0.000 0.437 517 H N 5.665 124.295 119.070 -0.732 0.000 2.658 517 H HA 0.621 5.184 4.556 0.011 0.000 0.337 517 H C -1.443 173.490 175.328 -0.658 0.000 1.009 517 H CA -0.645 55.090 56.048 -0.522 0.000 1.231 517 H CB 1.076 30.762 29.762 -0.127 0.000 1.508 517 H HN 0.888 nan 8.280 nan 0.000 0.517 518 C N 4.997 124.081 119.300 -0.360 0.000 2.441 518 C HA 0.702 5.170 4.460 0.012 0.000 0.318 518 C C -0.728 174.226 174.990 -0.060 0.000 1.222 518 C CA -0.272 58.574 59.018 -0.287 0.000 1.474 518 C CB 0.020 27.556 27.740 -0.340 0.000 2.125 518 C HN 0.851 nan 8.230 nan 0.000 0.479 519 S N 4.323 119.974 115.700 -0.083 0.000 2.526 519 S HA 1.013 5.491 4.470 0.012 0.000 0.293 519 S C -0.315 174.258 174.600 -0.046 0.000 1.092 519 S CA 0.060 58.226 58.200 -0.057 0.000 0.980 519 S CB 1.708 64.850 63.200 -0.096 0.000 1.048 519 S HN 2.016 nan 8.310 nan 0.000 0.483 520 G N 0.000 108.784 108.800 -0.026 0.000 5.446 520 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 520 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 520 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 520 G HN 0.000 nan 8.290 nan 0.000 0.925