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 2v7c_1_B DATA FIRST_RESID 397 DATA SEQUENCE SGHEIWEEFS XSFTPAVKEV VEFAKRIPGF RDLSQHDQVN LLKAGTFEVL DATA SEQUENCE XVRFASLFDA KERTVTFLSG KKYSVDDLHS XGAGDLLNSX FEFSEKLNAL DATA SEQUENCE QLSDEEXSLF TAVVLVSADR SGIENVNSVE ALQETLIRAL RTLIXKNHPN DATA SEQUENCE EASIFTKLLL KLPDLRSLNN XHSEEL 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 397 S HA 0.000 nan 4.470 nan 0.000 0.327 397 S C 0.000 174.631 174.600 0.052 0.000 1.055 397 S CA 0.000 58.232 58.200 0.054 0.000 1.107 397 S CB 0.000 63.228 63.200 0.047 0.000 0.593 398 G N 2.184 111.012 108.800 0.047 0.000 2.464 398 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 398 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 398 G C 0.007 174.976 174.900 0.115 0.000 1.186 398 G CA 0.630 45.773 45.100 0.071 0.000 1.010 398 G HN 1.443 nan 8.290 nan 0.000 0.585 399 H N 1.812 120.911 119.070 0.049 0.000 2.547 399 H HA 0.370 4.927 4.556 0.000 0.000 0.274 399 H C 2.122 177.530 175.328 0.134 0.000 1.024 399 H CA 1.579 57.685 56.048 0.098 0.000 1.155 399 H CB 0.057 29.869 29.762 0.084 0.000 1.344 399 H HN 0.561 nan 8.280 nan 0.000 0.598 400 E N -0.383 119.870 120.200 0.089 0.000 2.140 400 E HA -0.037 4.313 4.350 0.000 0.000 0.191 400 E C 1.801 178.423 176.600 0.037 0.000 0.973 400 E CA 0.615 57.044 56.400 0.047 0.000 0.829 400 E CB 0.325 30.060 29.700 0.058 0.000 0.781 400 E HN 0.516 nan 8.360 nan 0.000 0.466 401 I N 1.095 121.695 120.570 0.051 0.000 2.335 401 I HA -0.250 3.920 4.170 0.000 0.000 0.251 401 I C 2.282 178.502 176.117 0.172 0.000 1.129 401 I CA 1.095 62.435 61.300 0.066 0.000 1.402 401 I CB -0.286 37.637 38.000 -0.128 0.000 1.069 401 I HN 0.370 nan 8.210 nan 0.000 0.424 402 W N 2.030 123.238 121.300 -0.153 0.000 2.392 402 W HA -0.225 4.435 4.660 0.000 0.000 0.279 402 W C 2.122 178.518 176.519 -0.206 0.000 1.225 402 W CA 0.928 58.149 57.345 -0.208 0.000 1.233 402 W CB 0.202 29.396 29.460 -0.443 0.000 1.122 402 W HN 0.127 nan 8.180 nan 0.000 0.561 403 E N 0.623 120.694 120.200 -0.215 0.000 2.028 403 E HA -0.244 4.106 4.350 0.000 0.000 0.191 403 E C 1.967 178.403 176.600 -0.273 0.000 0.988 403 E CA 1.830 58.045 56.400 -0.307 0.000 0.799 403 E CB -0.597 29.015 29.700 -0.147 0.000 0.755 403 E HN 0.311 nan 8.360 nan 0.000 0.447 404 E N -0.540 119.602 120.200 -0.096 0.000 2.013 404 E HA -0.255 4.095 4.350 0.000 0.000 0.202 404 E C 1.960 178.448 176.600 -0.186 0.000 1.018 404 E CA 1.434 57.813 56.400 -0.035 0.000 0.834 404 E CB -0.364 29.446 29.700 0.183 0.000 0.770 404 E HN 0.252 nan 8.360 nan 0.000 0.459 405 F N 1.766 121.416 119.950 -0.500 0.000 2.087 405 F HA -0.199 4.328 4.527 0.000 0.000 0.299 405 F C 1.737 177.046 175.800 -0.817 0.000 1.100 405 F CA 1.546 58.990 58.000 -0.926 0.000 1.226 405 F CB -0.722 37.506 39.000 -1.286 0.000 0.983 405 F HN -0.060 nan 8.300 nan 0.000 0.479 409 F N 3.637 123.338 119.950 -0.416 0.000 2.053 409 F HA 0.113 4.640 4.527 0.000 0.000 0.292 409 F C 2.810 178.551 175.800 -0.099 0.000 1.125 409 F CA 1.889 59.738 58.000 -0.251 0.000 1.193 409 F CB -1.375 37.421 39.000 -0.340 0.000 0.996 409 F HN 0.205 nan 8.300 nan 0.000 0.470 410 T N 1.402 116.009 114.554 0.088 0.000 2.502 410 T HA -0.236 4.114 4.350 0.000 0.000 0.238 410 T C -0.976 173.731 174.700 0.012 0.000 1.324 410 T CA 2.268 64.385 62.100 0.029 0.000 1.111 410 T CB -2.052 66.809 68.868 -0.012 0.000 0.835 410 T HN 0.144 nan 8.240 nan 0.000 0.449 411 P HA 0.342 nan 4.420 nan 0.000 0.271 411 P C 0.041 177.323 177.300 -0.030 0.000 1.535 411 P CA 0.592 63.683 63.100 -0.014 0.000 0.820 411 P CB -0.346 31.346 31.700 -0.014 0.000 1.606 412 A N -1.015 121.783 122.820 -0.036 0.000 2.226 412 A HA 0.167 4.488 4.320 0.000 0.000 0.207 412 A C 1.922 179.440 177.584 -0.110 0.000 1.293 412 A CA 0.221 52.196 52.037 -0.104 0.000 0.968 412 A CB -0.318 18.605 19.000 -0.129 0.000 1.044 412 A HN 0.038 nan 8.150 nan 0.000 0.493 413 V N 0.903 120.788 119.914 -0.048 0.000 2.270 413 V HA -0.181 3.939 4.120 0.000 0.000 0.245 413 V C 2.426 178.502 176.094 -0.030 0.000 1.043 413 V CA 2.024 64.305 62.300 -0.031 0.000 1.014 413 V CB -0.440 31.388 31.823 0.009 0.000 0.645 413 V HN 0.330 nan 8.190 nan 0.000 0.447 414 K N 0.146 120.534 120.400 -0.020 0.000 2.097 414 K HA -0.171 4.149 4.320 0.000 0.000 0.206 414 K C 2.016 178.605 176.600 -0.019 0.000 1.049 414 K CA 1.296 57.576 56.287 -0.012 0.000 0.933 414 K CB -0.458 32.038 32.500 -0.007 0.000 0.717 414 K HN 0.563 nan 8.250 nan 0.000 0.442 415 E N 0.337 120.514 120.200 -0.038 0.000 2.118 415 E HA -0.133 4.217 4.350 0.000 0.000 0.195 415 E C 1.903 178.486 176.600 -0.028 0.000 0.992 415 E CA 0.974 57.350 56.400 -0.041 0.000 0.804 415 E CB 0.038 29.688 29.700 -0.083 0.000 0.741 415 E HN -0.035 nan 8.360 nan 0.000 0.458 416 V N 0.452 120.328 119.914 -0.064 0.000 2.427 416 V HA -0.216 3.904 4.120 0.000 0.000 0.248 416 V C 2.236 178.336 176.094 0.010 0.000 1.051 416 V CA 1.111 63.382 62.300 -0.049 0.000 1.048 416 V CB -0.247 31.514 31.823 -0.104 0.000 0.666 416 V HN 0.146 nan 8.190 nan 0.000 0.456 417 V N 0.157 120.066 119.914 -0.009 0.000 2.261 417 V HA -0.295 3.825 4.120 0.000 0.000 0.246 417 V C 2.434 178.521 176.094 -0.012 0.000 1.047 417 V CA 2.280 64.574 62.300 -0.009 0.000 1.015 417 V CB -0.683 31.146 31.823 0.010 0.000 0.642 417 V HN 0.621 nan 8.190 nan 0.000 0.446 418 E N -0.564 119.641 120.200 0.009 0.000 2.097 418 E HA -0.285 4.065 4.350 0.000 0.000 0.196 418 E C 2.037 178.634 176.600 -0.005 0.000 1.000 418 E CA 1.840 58.244 56.400 0.008 0.000 0.804 418 E CB -0.323 29.390 29.700 0.021 0.000 0.740 418 E HN 0.611 nan 8.360 nan 0.000 0.454 419 F N 1.436 121.310 119.950 -0.127 0.000 2.102 419 F HA -0.202 4.326 4.527 0.000 0.000 0.298 419 F C 2.277 177.939 175.800 -0.230 0.000 1.105 419 F CA 1.529 59.437 58.000 -0.154 0.000 1.239 419 F CB -0.386 38.516 39.000 -0.164 0.000 0.991 419 F HN -0.040 nan 8.300 nan 0.000 0.474 420 A N 0.320 122.972 122.820 -0.280 0.000 1.908 420 A HA -0.191 4.129 4.320 0.000 0.000 0.218 420 A C 2.162 179.357 177.584 -0.649 0.000 1.181 420 A CA 1.614 53.202 52.037 -0.749 0.000 0.627 420 A CB -0.612 17.800 19.000 -0.980 0.000 0.818 420 A HN 0.300 nan 8.150 nan 0.000 0.445 421 K N -0.311 119.940 120.400 -0.249 0.000 2.362 421 K HA -0.026 4.294 4.320 0.000 0.000 0.200 421 K C 1.704 178.263 176.600 -0.070 0.000 1.046 421 K CA 0.824 57.101 56.287 -0.017 0.000 0.952 421 K CB -0.187 32.324 32.500 0.020 0.000 0.753 421 K HN 0.503 nan 8.250 nan 0.000 0.466 422 R N 0.121 120.497 120.500 -0.206 0.000 2.300 422 R HA 0.145 4.485 4.340 0.000 0.000 0.199 422 R C 0.246 176.398 176.300 -0.246 0.000 0.920 422 R CA -0.118 55.859 56.100 -0.206 0.000 1.046 422 R CB 0.340 30.495 30.300 -0.241 0.000 0.984 422 R HN -0.034 nan 8.270 nan 0.000 0.493 423 I N 3.443 123.827 120.570 -0.310 0.000 2.421 423 I HA 0.105 4.275 4.170 0.000 0.000 0.291 423 I C -2.139 173.955 176.117 -0.038 0.000 1.089 423 I CA -3.208 57.953 61.300 -0.232 0.000 1.354 423 I CB 0.399 38.233 38.000 -0.277 0.000 1.413 423 I HN -0.280 nan 8.210 nan 0.000 0.513 424 P HA 0.047 nan 4.420 nan 0.000 0.255 424 P C 0.954 178.276 177.300 0.037 0.000 1.161 424 P CA 0.890 63.991 63.100 0.001 0.000 0.768 424 P CB 0.346 32.041 31.700 -0.009 0.000 0.746 425 G N 2.894 111.720 108.800 0.042 0.000 2.217 425 G HA2 -0.377 3.583 3.960 0.000 0.000 0.246 425 G HA3 -0.377 3.583 3.960 0.000 0.000 0.246 425 G C 0.820 175.751 174.900 0.051 0.000 0.990 425 G CA 0.147 45.268 45.100 0.036 0.000 0.627 425 G HN 0.497 nan 8.290 nan 0.000 0.522 426 F N 1.541 121.465 119.950 -0.042 0.000 2.171 426 F HA 0.156 4.683 4.527 0.000 0.000 0.300 426 F C 2.573 178.355 175.800 -0.030 0.000 1.090 426 F CA 2.117 60.093 58.000 -0.040 0.000 1.293 426 F CB -0.067 38.897 39.000 -0.061 0.000 1.013 426 F HN 0.181 nan 8.300 nan 0.000 0.486 427 R N -0.001 120.522 120.500 0.037 0.000 2.236 427 R HA -0.083 4.257 4.340 0.000 0.000 0.208 427 R C 0.985 177.230 176.300 -0.091 0.000 1.036 427 R CA 0.991 57.071 56.100 -0.033 0.000 1.001 427 R CB -0.270 30.053 30.300 0.038 0.000 0.896 427 R HN 0.261 nan 8.270 nan 0.000 0.464 428 D N 0.382 120.732 120.400 -0.083 0.000 2.363 428 D HA -0.000 4.640 4.640 0.000 0.000 0.226 428 D C 0.355 176.591 176.300 -0.107 0.000 1.020 428 D CA 0.585 54.542 54.000 -0.072 0.000 0.892 428 D CB 0.139 40.914 40.800 -0.043 0.000 0.900 428 D HN 0.170 nan 8.370 nan 0.000 0.531 429 L N 0.682 121.789 121.223 -0.193 0.000 2.421 429 L HA 0.172 4.512 4.340 0.000 0.000 0.263 429 L C 1.075 177.847 176.870 -0.162 0.000 1.122 429 L CA -0.756 53.959 54.840 -0.209 0.000 0.804 429 L CB 0.998 42.833 42.059 -0.373 0.000 1.150 429 L HN -0.097 nan 8.230 nan 0.000 0.457 430 S N 0.418 116.058 115.700 -0.101 0.000 2.573 430 S HA -0.029 4.441 4.470 0.000 0.000 0.277 430 S C 0.746 175.312 174.600 -0.056 0.000 1.346 430 S CA -0.362 57.809 58.200 -0.048 0.000 1.034 430 S CB 1.163 64.365 63.200 0.004 0.000 0.879 430 S HN 0.699 nan 8.310 nan 0.000 0.528 431 Q N 0.945 120.734 119.800 -0.019 0.000 2.096 431 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 431 Q C 1.901 177.909 176.000 0.013 0.000 0.982 431 Q CA 2.408 58.205 55.803 -0.010 0.000 0.850 431 Q CB -0.603 28.143 28.738 0.015 0.000 0.901 431 Q HN 1.063 nan 8.270 nan 0.000 0.422 432 H N 0.837 119.885 119.070 -0.037 0.000 2.290 432 H HA -0.137 4.419 4.556 0.000 0.000 0.298 432 H C 1.424 176.735 175.328 -0.028 0.000 1.087 432 H CA 2.323 58.356 56.048 -0.024 0.000 1.291 432 H CB -0.016 29.733 29.762 -0.022 0.000 1.369 432 H HN 0.220 nan 8.280 nan 0.000 0.492 433 D N 0.126 120.478 120.400 -0.081 0.000 2.144 433 D HA -0.148 4.493 4.640 0.000 0.000 0.199 433 D C 2.237 178.436 176.300 -0.169 0.000 0.984 433 D CA 1.098 55.010 54.000 -0.145 0.000 0.834 433 D CB -0.308 40.451 40.800 -0.069 0.000 0.955 433 D HN 0.589 nan 8.370 nan 0.000 0.465 434 Q N 0.057 119.739 119.800 -0.197 0.000 2.084 434 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 434 Q C 2.326 178.354 176.000 0.046 0.000 0.978 434 Q CA 0.853 56.544 55.803 -0.185 0.000 0.844 434 Q CB 0.125 28.727 28.738 -0.228 0.000 0.898 434 Q HN 0.176 nan 8.270 nan 0.000 0.426 435 V N 1.162 121.057 119.914 -0.032 0.000 2.323 435 V HA -0.224 3.896 4.120 0.000 0.000 0.244 435 V C 1.576 177.640 176.094 -0.050 0.000 1.041 435 V CA 1.800 64.090 62.300 -0.018 0.000 1.025 435 V CB -0.540 31.259 31.823 -0.039 0.000 0.656 435 V HN 0.339 nan 8.190 nan 0.000 0.451 436 N N 0.238 118.841 118.700 -0.162 0.000 2.120 436 N HA -0.090 4.650 4.740 0.000 0.000 0.188 436 N C 1.733 177.221 175.510 -0.037 0.000 1.024 436 N CA 1.233 54.195 53.050 -0.146 0.000 0.852 436 N CB -0.398 37.920 38.487 -0.282 0.000 1.003 436 N HN 0.358 nan 8.380 nan 0.000 0.424 437 L N 0.136 121.363 121.223 0.007 0.000 2.012 437 L HA -0.152 4.188 4.340 0.000 0.000 0.210 437 L C 2.027 178.950 176.870 0.089 0.000 1.073 437 L CA 0.992 55.880 54.840 0.079 0.000 0.748 437 L CB -0.487 41.683 42.059 0.186 0.000 0.891 437 L HN 0.212 nan 8.230 nan 0.000 0.431 438 L N -0.505 120.784 121.223 0.109 0.000 2.131 438 L HA -0.219 4.121 4.340 0.000 0.000 0.210 438 L C 2.614 179.513 176.870 0.049 0.000 1.092 438 L CA 1.296 56.181 54.840 0.074 0.000 0.759 438 L CB -0.328 41.781 42.059 0.084 0.000 0.903 438 L HN 0.228 nan 8.230 nan 0.000 0.435 439 K N -0.349 120.073 120.400 0.036 0.000 2.062 439 K HA -0.057 4.263 4.320 0.000 0.000 0.205 439 K C 2.157 178.781 176.600 0.040 0.000 1.051 439 K CA 1.243 57.549 56.287 0.032 0.000 0.941 439 K CB -0.119 32.388 32.500 0.013 0.000 0.719 439 K HN 0.251 nan 8.250 nan 0.000 0.440 440 A N 0.443 123.282 122.820 0.031 0.000 1.975 440 A HA 0.039 4.359 4.320 0.000 0.000 0.215 440 A C 2.130 179.748 177.584 0.056 0.000 1.170 440 A CA 1.424 53.481 52.037 0.034 0.000 0.656 440 A CB -0.334 18.677 19.000 0.018 0.000 0.821 440 A HN 0.396 nan 8.150 nan 0.000 0.449 441 G N -1.743 107.089 108.800 0.054 0.000 2.796 441 G HA2 0.105 4.065 3.960 0.000 0.000 0.210 441 G HA3 0.105 4.065 3.960 0.000 0.000 0.210 441 G C 1.321 176.248 174.900 0.045 0.000 1.146 441 G CA 1.123 46.253 45.100 0.050 0.000 0.779 441 G HN 0.353 nan 8.290 nan 0.000 0.535 442 T N 1.135 115.720 114.554 0.052 0.000 2.665 442 T HA -0.212 4.139 4.350 0.000 0.000 0.268 442 T C 1.863 176.589 174.700 0.044 0.000 1.035 442 T CA 1.339 63.453 62.100 0.023 0.000 1.151 442 T CB -0.333 68.558 68.868 0.038 0.000 0.862 442 T HN 0.285 nan 8.240 nan 0.000 0.438 443 F N 2.053 122.007 119.950 0.007 0.000 2.043 443 F HA -0.196 4.331 4.527 0.000 0.000 0.297 443 F C 2.324 178.123 175.800 -0.002 0.000 1.121 443 F CA 1.826 59.853 58.000 0.046 0.000 1.199 443 F CB -0.332 38.707 39.000 0.065 0.000 0.968 443 F HN 0.210 nan 8.300 nan 0.000 0.478 444 E N -0.197 120.103 120.200 0.166 0.000 2.085 444 E HA -0.209 4.141 4.350 0.000 0.000 0.194 444 E C 2.271 178.757 176.600 -0.189 0.000 0.994 444 E CA 1.640 58.030 56.400 -0.016 0.000 0.801 444 E CB -0.445 29.284 29.700 0.047 0.000 0.743 444 E HN 0.346 nan 8.360 nan 0.000 0.453 445 V N 1.789 121.597 119.914 -0.177 0.000 2.343 445 V HA -0.182 3.938 4.120 0.000 0.000 0.247 445 V C 1.598 177.482 176.094 -0.350 0.000 1.051 445 V CA 1.052 63.198 62.300 -0.257 0.000 1.036 445 V CB -0.475 31.202 31.823 -0.243 0.000 0.654 445 V HN 0.170 nan 8.190 nan 0.000 0.451 449 R N 0.094 120.428 120.500 -0.277 0.000 2.096 449 R HA -0.032 4.309 4.340 0.000 0.000 0.235 449 R C 1.787 177.888 176.300 -0.332 0.000 1.127 449 R CA 1.898 57.740 56.100 -0.429 0.000 0.968 449 R CB -0.253 29.581 30.300 -0.776 0.000 0.861 449 R HN 0.505 nan 8.270 nan 0.000 0.440 450 F N 0.270 120.193 119.950 -0.045 0.000 2.811 450 F HA 0.164 4.691 4.527 0.000 0.000 0.301 450 F C 2.064 178.036 175.800 0.287 0.000 1.151 450 F CA -0.099 57.938 58.000 0.061 0.000 1.412 450 F CB -0.486 38.539 39.000 0.041 0.000 1.113 450 F HN 0.019 nan 8.300 nan 0.000 0.579 451 A N 0.130 123.194 122.820 0.407 0.000 1.972 451 A HA -0.198 4.122 4.320 0.000 0.000 0.219 451 A C 2.392 180.205 177.584 0.381 0.000 1.169 451 A CA 1.871 54.178 52.037 0.451 0.000 0.635 451 A CB -1.016 18.149 19.000 0.276 0.000 0.810 451 A HN 0.380 nan 8.150 nan 0.000 0.446 452 S N -0.032 115.811 115.700 0.238 0.000 2.500 452 S HA -0.010 4.460 4.470 0.000 0.000 0.239 452 S C 1.478 176.177 174.600 0.165 0.000 0.989 452 S CA 1.197 59.498 58.200 0.168 0.000 0.951 452 S CB -0.603 62.658 63.200 0.101 0.000 0.759 452 S HN 0.494 nan 8.310 nan 0.000 0.523 453 L N -0.596 120.725 121.223 0.164 0.000 2.554 453 L HA 0.336 4.676 4.340 0.000 0.000 0.226 453 L C -0.197 176.598 176.870 -0.126 0.000 1.137 453 L CA 0.110 54.956 54.840 0.010 0.000 0.863 453 L CB -0.324 41.723 42.059 -0.021 0.000 0.985 453 L HN 0.240 nan 8.230 nan 0.000 0.451 454 F N -0.048 120.043 119.950 0.235 0.000 2.436 454 F HA 0.300 4.827 4.527 0.000 0.000 0.340 454 F C 0.237 176.158 175.800 0.203 0.000 1.113 454 F CA -0.968 57.190 58.000 0.262 0.000 1.022 454 F CB 1.173 40.361 39.000 0.313 0.000 1.128 454 F HN -0.213 nan 8.300 nan 0.000 0.466 455 D N 2.458 123.105 120.400 0.410 0.000 2.453 455 D HA 0.399 5.039 4.640 0.000 0.000 0.238 455 D C 0.587 177.099 176.300 0.353 0.000 1.088 455 D CA -0.355 53.808 54.000 0.271 0.000 0.854 455 D CB 1.812 42.714 40.800 0.170 0.000 1.076 455 D HN 0.576 nan 8.370 nan 0.000 0.533 456 A N 4.801 127.785 122.820 0.273 0.000 1.972 456 A HA -0.181 4.139 4.320 0.000 0.000 0.219 456 A C 1.903 179.629 177.584 0.236 0.000 1.169 456 A CA 1.276 53.485 52.037 0.287 0.000 0.635 456 A CB -0.203 18.832 19.000 0.058 0.000 0.810 456 A HN 0.631 nan 8.150 nan 0.000 0.446 457 K N -0.281 120.207 120.400 0.147 0.000 1.973 457 K HA -0.120 4.200 4.320 0.000 0.000 0.212 457 K C 1.619 178.274 176.600 0.091 0.000 1.047 457 K CA 1.427 57.773 56.287 0.098 0.000 0.937 457 K CB -0.205 32.336 32.500 0.068 0.000 0.721 457 K HN 0.326 nan 8.250 nan 0.000 0.440 458 E N 0.612 120.865 120.200 0.088 0.000 2.435 458 E HA -0.009 4.341 4.350 0.000 0.000 0.195 458 E C -0.231 176.394 176.600 0.041 0.000 1.029 458 E CA 0.144 56.577 56.400 0.054 0.000 0.865 458 E CB 0.057 29.781 29.700 0.041 0.000 0.833 458 E HN 0.212 nan 8.360 nan 0.000 0.510 459 R N 0.896 121.451 120.500 0.091 0.000 3.267 459 R HA -0.120 4.220 4.340 0.000 0.000 0.254 459 R C -0.148 176.095 176.300 -0.094 0.000 0.993 459 R CA 0.923 56.993 56.100 -0.050 0.000 0.670 459 R CB -2.640 27.566 30.300 -0.157 0.000 1.125 459 R HN 0.299 nan 8.270 nan 0.000 0.434 460 T N -3.906 110.689 114.554 0.069 0.000 2.930 460 T HA 0.715 5.065 4.350 0.000 0.000 0.290 460 T C -0.295 174.496 174.700 0.152 0.000 1.052 460 T CA -0.795 61.338 62.100 0.055 0.000 1.017 460 T CB 2.680 71.565 68.868 0.028 0.000 1.137 460 T HN 0.073 nan 8.240 nan 0.000 0.511 461 V N 1.168 121.115 119.914 0.054 0.000 2.525 461 V HA 0.614 4.734 4.120 0.000 0.000 0.299 461 V C -0.832 175.235 176.094 -0.044 0.000 1.034 461 V CA -0.287 61.968 62.300 -0.075 0.000 0.863 461 V CB 1.894 33.648 31.823 -0.115 0.000 0.999 461 V HN 1.191 nan 8.190 nan 0.000 0.423 462 T N 8.145 122.695 114.554 -0.007 0.000 2.758 462 T HA 0.553 4.903 4.350 0.000 0.000 0.285 462 T C -0.435 174.455 174.700 0.316 0.000 0.981 462 T CA -0.079 62.069 62.100 0.080 0.000 0.965 462 T CB 0.459 69.357 68.868 0.050 0.000 0.927 462 T HN 0.421 nan 8.240 nan 0.000 0.448 463 F N 2.615 122.624 119.950 0.098 0.000 2.403 463 F HA 0.255 4.782 4.527 0.000 0.000 0.320 463 F C 1.565 177.450 175.800 0.143 0.000 1.176 463 F CA -1.711 56.418 58.000 0.214 0.000 1.206 463 F CB 0.084 39.256 39.000 0.287 0.000 1.235 463 F HN 0.307 nan 8.300 nan 0.000 0.565 464 L N 1.074 122.470 121.223 0.289 0.000 2.079 464 L HA -0.215 4.125 4.340 0.000 0.000 0.210 464 L C 2.378 179.337 176.870 0.148 0.000 1.081 464 L CA 2.070 57.005 54.840 0.159 0.000 0.752 464 L CB -1.949 40.157 42.059 0.078 0.000 0.896 464 L HN 0.730 nan 8.230 nan 0.000 0.433 465 S N -0.956 114.858 115.700 0.189 0.000 2.500 465 S HA 0.018 4.488 4.470 0.000 0.000 0.239 465 S C 1.698 176.361 174.600 0.104 0.000 0.989 465 S CA 0.938 59.222 58.200 0.140 0.000 0.951 465 S CB -0.118 63.184 63.200 0.171 0.000 0.759 465 S HN 0.599 nan 8.310 nan 0.000 0.523 466 G N 0.875 109.746 108.800 0.118 0.000 2.234 466 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 466 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 466 G C -0.045 174.847 174.900 -0.013 0.000 0.997 466 G CA -0.064 45.067 45.100 0.051 0.000 0.623 466 G HN 0.609 nan 8.290 nan 0.000 0.514 467 K N 1.116 121.497 120.400 -0.031 0.000 2.447 467 K HA 0.331 4.651 4.320 0.000 0.000 0.281 467 K C 0.218 176.576 176.600 -0.404 0.000 1.031 467 K CA 0.261 56.396 56.287 -0.253 0.000 1.019 467 K CB 0.869 33.191 32.500 -0.296 0.000 0.918 467 K HN 0.294 nan 8.250 nan 0.000 0.476 468 K N 3.692 123.813 120.400 -0.465 0.000 2.265 468 K HA 0.219 4.539 4.320 0.000 0.000 0.267 468 K C -1.344 174.921 176.600 -0.558 0.000 0.994 468 K CA -0.493 55.567 56.287 -0.378 0.000 0.860 468 K CB 0.572 32.954 32.500 -0.197 0.000 1.099 468 K HN 0.368 nan 8.250 nan 0.000 0.448 469 Y N 0.586 120.705 120.300 -0.302 0.000 2.549 469 Y HA 0.249 4.799 4.550 0.000 0.000 0.339 469 Y C 0.387 176.183 175.900 -0.173 0.000 1.053 469 Y CA -0.854 57.089 58.100 -0.262 0.000 1.105 469 Y CB 2.059 40.297 38.460 -0.370 0.000 1.258 469 Y HN 0.506 nan 8.280 nan 0.000 0.478 470 S N 0.464 116.189 115.700 0.042 0.000 2.499 470 S HA 0.173 4.643 4.470 0.000 0.000 0.275 470 S C 0.736 175.313 174.600 -0.038 0.000 1.257 470 S CA -0.597 57.591 58.200 -0.020 0.000 1.050 470 S CB 0.494 63.679 63.200 -0.025 0.000 0.937 470 S HN 0.574 nan 8.310 nan 0.000 0.490 471 V N 4.632 124.480 119.914 -0.111 0.000 2.490 471 V HA -0.109 4.011 4.120 0.000 0.000 0.250 471 V C 2.005 178.019 176.094 -0.132 0.000 1.061 471 V CA 1.979 64.187 62.300 -0.153 0.000 1.064 471 V CB -0.560 31.019 31.823 -0.407 0.000 0.670 471 V HN 0.816 nan 8.190 nan 0.000 0.461 472 D N -0.237 120.086 120.400 -0.127 0.000 2.183 472 D HA -0.120 4.520 4.640 0.000 0.000 0.203 472 D C 1.793 178.095 176.300 0.003 0.000 0.969 472 D CA 1.058 55.027 54.000 -0.051 0.000 0.842 472 D CB -0.105 40.661 40.800 -0.056 0.000 0.957 472 D HN 0.456 nan 8.370 nan 0.000 0.484 473 D N 0.738 121.131 120.400 -0.012 0.000 2.084 473 D HA -0.102 4.538 4.640 0.000 0.000 0.196 473 D C 2.268 178.567 176.300 -0.001 0.000 0.985 473 D CA 0.314 54.314 54.000 -0.000 0.000 0.826 473 D CB -0.141 40.665 40.800 0.010 0.000 0.978 473 D HN 0.087 nan 8.370 nan 0.000 0.456 474 L N 0.910 122.123 121.223 -0.017 0.000 2.081 474 L HA -0.194 4.146 4.340 0.000 0.000 0.212 474 L C 2.313 179.188 176.870 0.008 0.000 1.080 474 L CA 1.524 56.339 54.840 -0.041 0.000 0.754 474 L CB -1.659 40.345 42.059 -0.092 0.000 0.893 474 L HN 0.183 nan 8.230 nan 0.000 0.433 475 H N 0.055 119.071 119.070 -0.089 0.000 2.321 475 H HA -0.053 4.503 4.556 0.000 0.000 0.300 475 H C 1.722 177.012 175.328 -0.063 0.000 1.087 475 H CA 0.649 56.646 56.048 -0.084 0.000 1.319 475 H CB -0.031 29.685 29.762 -0.077 0.000 1.379 475 H HN 0.450 nan 8.280 nan 0.000 0.501 479 A N 0.065 122.888 122.820 0.005 0.000 1.908 479 A HA 0.535 4.856 4.320 0.000 0.000 0.218 479 A C 1.541 178.922 177.584 -0.337 0.000 1.181 479 A CA 2.021 54.018 52.037 -0.067 0.000 0.627 479 A CB -0.221 18.717 19.000 -0.104 0.000 0.818 479 A HN 2.032 nan 8.150 nan 0.000 0.445 480 G N -2.223 106.423 108.800 -0.257 0.000 2.322 480 G HA2 0.272 4.232 3.960 0.000 0.000 0.289 480 G HA3 0.272 4.232 3.960 0.000 0.000 0.289 480 G C -0.445 174.354 174.900 -0.168 0.000 1.687 480 G CA 0.209 45.093 45.100 -0.360 0.000 0.944 480 G HN -0.009 nan 8.290 nan 0.000 0.718 481 D N 0.188 120.535 120.400 -0.089 0.000 2.312 481 D HA -0.017 4.623 4.640 0.000 0.000 0.211 481 D C 2.478 178.651 176.300 -0.212 0.000 0.964 481 D CA 0.879 54.886 54.000 0.013 0.000 0.877 481 D CB 0.313 41.186 40.800 0.121 0.000 0.924 481 D HN 0.316 nan 8.370 nan 0.000 0.515 482 L N -0.075 120.872 121.223 -0.460 0.000 2.131 482 L HA 0.054 4.394 4.340 0.000 0.000 0.206 482 L C 1.791 178.516 176.870 -0.242 0.000 1.087 482 L CA 1.163 55.642 54.840 -0.601 0.000 0.767 482 L CB -0.630 41.067 42.059 -0.604 0.000 0.917 482 L HN 0.083 nan 8.230 nan 0.000 0.441 483 L N 0.311 121.369 121.223 -0.274 0.000 2.079 483 L HA -0.236 4.104 4.340 0.000 0.000 0.210 483 L C 2.327 179.176 176.870 -0.034 0.000 1.081 483 L CA 1.978 56.768 54.840 -0.084 0.000 0.752 483 L CB -1.066 40.896 42.059 -0.162 0.000 0.896 483 L HN 0.559 nan 8.230 nan 0.000 0.433 484 N N -1.215 117.396 118.700 -0.148 0.000 2.354 484 N HA -0.062 4.678 4.740 0.000 0.000 0.179 484 N C 0.813 176.289 175.510 -0.058 0.000 1.021 484 N CA 0.515 53.467 53.050 -0.163 0.000 0.887 484 N CB 0.188 38.386 38.487 -0.483 0.000 0.974 484 N HN 0.355 nan 8.380 nan 0.000 0.437 488 E N 0.738 120.729 120.200 -0.349 0.000 2.072 488 E HA -0.130 4.220 4.350 0.000 0.000 0.191 488 E C 1.825 178.272 176.600 -0.256 0.000 0.985 488 E CA 1.872 58.089 56.400 -0.304 0.000 0.801 488 E CB -0.337 29.328 29.700 -0.058 0.000 0.750 488 E HN 0.467 nan 8.360 nan 0.000 0.452 489 F N 1.842 121.650 119.950 -0.237 0.000 2.069 489 F HA -0.233 4.294 4.527 0.000 0.000 0.298 489 F C 2.333 178.021 175.800 -0.186 0.000 1.113 489 F CA 1.680 59.592 58.000 -0.147 0.000 1.214 489 F CB -0.269 38.696 39.000 -0.057 0.000 0.978 489 F HN -0.147 nan 8.300 nan 0.000 0.474 490 S N -0.189 115.399 115.700 -0.187 0.000 2.399 490 S HA -0.263 4.207 4.470 0.000 0.000 0.231 490 S C 1.896 176.294 174.600 -0.337 0.000 1.022 490 S CA 1.331 59.405 58.200 -0.210 0.000 0.983 490 S CB -0.551 62.626 63.200 -0.039 0.000 0.803 490 S HN 0.625 nan 8.310 nan 0.000 0.480 491 E N 1.438 121.322 120.200 -0.527 0.000 2.058 491 E HA -0.219 4.131 4.350 0.000 0.000 0.194 491 E C 1.809 178.216 176.600 -0.322 0.000 0.997 491 E CA 1.266 57.379 56.400 -0.479 0.000 0.801 491 E CB -0.020 29.274 29.700 -0.677 0.000 0.746 491 E HN 0.459 nan 8.360 nan 0.000 0.450 492 K N 0.028 120.214 120.400 -0.357 0.000 2.031 492 K HA -0.112 4.209 4.320 0.000 0.000 0.205 492 K C 2.266 178.663 176.600 -0.338 0.000 1.049 492 K CA 0.985 57.085 56.287 -0.312 0.000 0.939 492 K CB -0.244 32.069 32.500 -0.312 0.000 0.717 492 K HN 0.120 nan 8.250 nan 0.000 0.438 493 L N 2.251 123.194 121.223 -0.466 0.000 2.042 493 L HA -0.182 4.158 4.340 0.000 0.000 0.210 493 L C 1.527 178.258 176.870 -0.231 0.000 1.076 493 L CA 1.814 56.412 54.840 -0.402 0.000 0.749 493 L CB -0.656 41.127 42.059 -0.460 0.000 0.893 493 L HN 0.131 nan 8.230 nan 0.000 0.432 494 N N 0.402 118.996 118.700 -0.177 0.000 2.069 494 N HA -0.151 4.590 4.740 0.000 0.000 0.191 494 N C 1.872 177.326 175.510 -0.094 0.000 1.031 494 N CA 1.684 54.679 53.050 -0.092 0.000 0.852 494 N CB -0.679 37.780 38.487 -0.046 0.000 1.018 494 N HN 0.520 nan 8.380 nan 0.000 0.423 495 A N 0.628 123.376 122.820 -0.119 0.000 2.032 495 A HA -0.122 4.198 4.320 0.000 0.000 0.221 495 A C 2.003 179.525 177.584 -0.104 0.000 1.165 495 A CA 0.994 52.972 52.037 -0.099 0.000 0.645 495 A CB -0.550 18.383 19.000 -0.111 0.000 0.807 495 A HN 0.161 nan 8.150 nan 0.000 0.453 496 L N -0.785 120.354 121.223 -0.140 0.000 2.362 496 L HA -0.070 4.270 4.340 0.000 0.000 0.219 496 L C 0.879 177.676 176.870 -0.121 0.000 1.134 496 L CA 1.372 56.115 54.840 -0.162 0.000 0.807 496 L CB -0.981 40.946 42.059 -0.221 0.000 0.927 496 L HN 0.603 nan 8.230 nan 0.000 0.447 497 Q N 0.157 119.914 119.800 -0.070 0.000 2.447 497 Q HA -0.228 4.112 4.340 0.000 0.000 0.348 497 Q C -0.417 175.599 176.000 0.027 0.000 1.421 497 Q CA 0.181 55.977 55.803 -0.011 0.000 0.978 497 Q CB -1.746 27.002 28.738 0.016 0.000 1.191 497 Q HN 0.381 nan 8.270 nan 0.000 0.371 498 L N 0.441 121.666 121.223 0.005 0.000 2.439 498 L HA 0.327 4.667 4.340 0.000 0.000 0.261 498 L C 1.240 178.159 176.870 0.080 0.000 1.153 498 L CA -0.164 54.711 54.840 0.058 0.000 0.808 498 L CB 0.951 43.016 42.059 0.010 0.000 1.126 498 L HN 0.402 nan 8.230 nan 0.000 0.460 499 S N -0.671 115.092 115.700 0.105 0.000 2.632 499 S HA 0.105 4.575 4.470 0.000 0.000 0.267 499 S C 0.525 175.163 174.600 0.063 0.000 1.276 499 S CA -0.737 57.504 58.200 0.067 0.000 0.998 499 S CB 1.305 64.535 63.200 0.050 0.000 0.953 499 S HN 0.581 nan 8.310 nan 0.000 0.547 500 D N 0.830 121.260 120.400 0.049 0.000 2.133 500 D HA -0.146 4.495 4.640 0.000 0.000 0.195 500 D C 1.729 178.070 176.300 0.068 0.000 0.997 500 D CA 1.796 55.826 54.000 0.050 0.000 0.840 500 D CB -0.345 40.478 40.800 0.038 0.000 0.947 500 D HN 0.839 nan 8.370 nan 0.000 0.452 501 E N 0.436 120.676 120.200 0.066 0.000 2.051 501 E HA -0.127 4.223 4.350 0.000 0.000 0.192 501 E C 0.481 177.144 176.600 0.105 0.000 0.991 501 E CA 0.706 57.152 56.400 0.077 0.000 0.799 501 E CB 0.178 29.912 29.700 0.057 0.000 0.748 501 E HN 0.414 nan 8.360 nan 0.000 0.449 505 L N 1.438 122.791 121.223 0.216 0.000 2.042 505 L HA -0.061 4.279 4.340 0.000 0.000 0.210 505 L C 2.276 179.283 176.870 0.228 0.000 1.076 505 L CA 1.985 56.944 54.840 0.199 0.000 0.749 505 L CB -0.360 41.804 42.059 0.176 0.000 0.893 505 L HN 0.382 nan 8.230 nan 0.000 0.432 506 F N 0.852 120.863 119.950 0.102 0.000 2.095 506 F HA -0.270 4.257 4.527 0.000 0.000 0.298 506 F C 2.463 178.307 175.800 0.073 0.000 1.104 506 F CA 2.176 60.224 58.000 0.079 0.000 1.232 506 F CB -0.749 38.285 39.000 0.056 0.000 0.987 506 F HN -0.017 nan 8.300 nan 0.000 0.475 507 T N 0.755 115.262 114.554 -0.078 0.000 2.759 507 T HA -0.174 4.177 4.350 0.000 0.000 0.269 507 T C 2.238 176.906 174.700 -0.053 0.000 1.042 507 T CA 1.463 63.437 62.100 -0.210 0.000 1.140 507 T CB -0.885 67.836 68.868 -0.245 0.000 0.864 507 T HN 0.381 nan 8.240 nan 0.000 0.455 508 A N 0.983 123.896 122.820 0.156 0.000 1.902 508 A HA -0.050 4.270 4.320 0.000 0.000 0.217 508 A C 2.599 180.203 177.584 0.033 0.000 1.181 508 A CA 1.373 53.504 52.037 0.157 0.000 0.623 508 A CB -1.042 18.020 19.000 0.104 0.000 0.818 508 A HN 0.352 nan 8.150 nan 0.000 0.443 509 V N -0.361 119.555 119.914 0.003 0.000 2.287 509 V HA -0.251 3.869 4.120 0.000 0.000 0.248 509 V C 2.586 178.623 176.094 -0.095 0.000 1.053 509 V CA 2.020 64.314 62.300 -0.010 0.000 1.027 509 V CB -0.833 31.017 31.823 0.044 0.000 0.646 509 V HN 0.375 nan 8.190 nan 0.000 0.447 510 V N -0.322 119.433 119.914 -0.265 0.000 2.255 510 V HA -0.285 3.835 4.120 0.000 0.000 0.247 510 V C 2.399 178.425 176.094 -0.113 0.000 1.051 510 V CA 2.350 64.492 62.300 -0.264 0.000 1.018 510 V CB -0.634 30.929 31.823 -0.433 0.000 0.641 510 V HN 0.530 nan 8.190 nan 0.000 0.445 511 L N 0.243 121.417 121.223 -0.081 0.000 2.012 511 L HA -0.141 4.199 4.340 0.000 0.000 0.210 511 L C 2.216 179.110 176.870 0.039 0.000 1.073 511 L CA 2.059 56.887 54.840 -0.019 0.000 0.748 511 L CB -0.495 41.554 42.059 -0.017 0.000 0.891 511 L HN 0.184 nan 8.230 nan 0.000 0.431 512 V N -1.133 118.816 119.914 0.058 0.000 3.305 512 V HA -0.074 4.047 4.120 0.000 0.000 0.269 512 V C 2.020 178.152 176.094 0.063 0.000 1.157 512 V CA 1.331 63.693 62.300 0.102 0.000 1.157 512 V CB -0.524 31.372 31.823 0.120 0.000 0.772 512 V HN 0.447 nan 8.190 nan 0.000 0.498 513 S N 0.084 115.803 115.700 0.031 0.000 2.575 513 S HA 0.407 4.877 4.470 0.000 0.000 0.215 513 S C 1.136 175.749 174.600 0.021 0.000 0.966 513 S CA 0.248 58.462 58.200 0.023 0.000 0.911 513 S CB -0.020 63.184 63.200 0.005 0.000 0.780 513 S HN 0.578 nan 8.310 nan 0.000 0.514 514 A N 2.056 124.893 122.820 0.027 0.000 2.492 514 A HA 0.125 4.445 4.320 0.000 0.000 0.236 514 A C 0.389 177.987 177.584 0.024 0.000 1.078 514 A CA -0.300 51.754 52.037 0.027 0.000 0.773 514 A CB -0.042 18.980 19.000 0.037 0.000 1.023 514 A HN 0.277 nan 8.150 nan 0.000 0.504 515 D N -0.079 120.332 120.400 0.018 0.000 2.662 515 D HA -0.042 4.598 4.640 0.000 0.000 0.237 515 D C 0.926 177.235 176.300 0.015 0.000 1.154 515 D CA 0.509 54.517 54.000 0.013 0.000 0.861 515 D CB 0.281 41.085 40.800 0.007 0.000 1.146 515 D HN 0.421 nan 8.370 nan 0.000 0.518 516 R N 2.003 122.514 120.500 0.017 0.000 2.323 516 R HA 0.046 4.386 4.340 0.000 0.000 0.198 516 R C 2.205 178.518 176.300 0.023 0.000 0.988 516 R CA 0.106 56.218 56.100 0.020 0.000 1.041 516 R CB -0.024 30.289 30.300 0.021 0.000 0.926 516 R HN 0.296 nan 8.270 nan 0.000 0.476 517 S N -0.232 115.479 115.700 0.019 0.000 2.381 517 S HA -0.194 4.276 4.470 0.000 0.000 0.230 517 S C 1.681 176.302 174.600 0.036 0.000 1.052 517 S CA 1.789 60.002 58.200 0.022 0.000 1.068 517 S CB -0.301 62.907 63.200 0.015 0.000 0.918 517 S HN 0.647 nan 8.310 nan 0.000 0.448 518 G N 0.101 108.925 108.800 0.041 0.000 3.502 518 G HA2 0.328 4.288 3.960 0.000 0.000 0.267 518 G HA3 0.328 4.288 3.960 0.000 0.000 0.267 518 G C 0.149 175.127 174.900 0.130 0.000 1.090 518 G CA -0.365 44.784 45.100 0.082 0.000 0.795 518 G HN 0.234 nan 8.290 nan 0.000 0.535 519 I N 1.094 121.711 120.570 0.078 0.000 2.496 519 I HA 0.168 4.338 4.170 0.000 0.000 0.285 519 I C 1.055 177.248 176.117 0.127 0.000 1.080 519 I CA 0.055 61.405 61.300 0.084 0.000 1.404 519 I CB 1.381 39.403 38.000 0.036 0.000 1.403 519 I HN 0.214 nan 8.210 nan 0.000 0.539 520 E N 3.933 124.248 120.200 0.191 0.000 2.033 520 E HA -0.111 4.239 4.350 0.000 0.000 0.189 520 E C 0.600 177.227 176.600 0.045 0.000 0.979 520 E CA 0.807 57.266 56.400 0.099 0.000 0.802 520 E CB 0.208 29.955 29.700 0.079 0.000 0.763 520 E HN 0.445 nan 8.360 nan 0.000 0.449 521 N N 0.445 119.171 118.700 0.043 0.000 2.955 521 N HA 0.037 4.777 4.740 0.000 0.000 0.242 521 N C 0.378 175.897 175.510 0.014 0.000 1.123 521 N CA -0.019 53.041 53.050 0.016 0.000 0.949 521 N CB 0.966 39.456 38.487 0.004 0.000 1.214 521 N HN -0.113 nan 8.380 nan 0.000 0.504 522 V N 2.059 121.984 119.914 0.018 0.000 2.392 522 V HA -0.253 3.867 4.120 0.000 0.000 0.249 522 V C 1.873 177.975 176.094 0.013 0.000 1.059 522 V CA 1.407 63.717 62.300 0.017 0.000 1.051 522 V CB -0.389 31.445 31.823 0.019 0.000 0.658 522 V HN 0.576 nan 8.190 nan 0.000 0.455 523 N N 0.073 118.779 118.700 0.010 0.000 2.084 523 N HA -0.157 4.583 4.740 0.000 0.000 0.190 523 N C 2.183 177.696 175.510 0.007 0.000 1.030 523 N CA 1.815 54.871 53.050 0.009 0.000 0.849 523 N CB -0.661 37.830 38.487 0.007 0.000 1.012 523 N HN 0.472 nan 8.380 nan 0.000 0.423 524 S N 0.363 116.062 115.700 -0.000 0.000 2.387 524 S HA -0.088 4.382 4.470 0.000 0.000 0.230 524 S C 2.001 176.597 174.600 -0.008 0.000 1.035 524 S CA 1.088 59.283 58.200 -0.009 0.000 1.014 524 S CB -0.235 62.953 63.200 -0.021 0.000 0.836 524 S HN 0.097 nan 8.310 nan 0.000 0.466 525 V N 1.688 121.599 119.914 -0.004 0.000 2.379 525 V HA -0.066 4.054 4.120 0.000 0.000 0.245 525 V C 2.444 178.553 176.094 0.024 0.000 1.044 525 V CA 1.875 64.178 62.300 0.006 0.000 1.036 525 V CB -0.682 31.147 31.823 0.009 0.000 0.664 525 V HN 0.540 nan 8.190 nan 0.000 0.453 526 E N 0.589 120.803 120.200 0.023 0.000 2.153 526 E HA -0.172 4.178 4.350 0.000 0.000 0.194 526 E C 2.317 178.937 176.600 0.033 0.000 0.988 526 E CA 1.238 57.656 56.400 0.031 0.000 0.811 526 E CB -0.285 29.431 29.700 0.027 0.000 0.746 526 E HN 0.601 nan 8.360 nan 0.000 0.466 527 A N 1.476 124.311 122.820 0.025 0.000 1.902 527 A HA -0.160 4.160 4.320 0.000 0.000 0.217 527 A C 2.186 179.790 177.584 0.032 0.000 1.181 527 A CA 1.002 53.054 52.037 0.025 0.000 0.623 527 A CB -0.493 18.516 19.000 0.015 0.000 0.818 527 A HN 0.219 nan 8.150 nan 0.000 0.443 528 L N -0.120 121.123 121.223 0.032 0.000 2.046 528 L HA -0.183 4.157 4.340 0.000 0.000 0.208 528 L C 2.494 179.401 176.870 0.061 0.000 1.077 528 L CA 2.627 57.494 54.840 0.045 0.000 0.747 528 L CB -0.777 41.311 42.059 0.049 0.000 0.896 528 L HN 0.610 nan 8.230 nan 0.000 0.432 529 Q N -0.522 119.316 119.800 0.062 0.000 2.084 529 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 529 Q C 2.028 178.075 176.000 0.078 0.000 0.978 529 Q CA 2.127 57.972 55.803 0.070 0.000 0.844 529 Q CB -0.106 28.669 28.738 0.062 0.000 0.898 529 Q HN 0.678 nan 8.270 nan 0.000 0.426 530 E N -0.664 119.577 120.200 0.069 0.000 2.150 530 E HA -0.132 4.218 4.350 0.000 0.000 0.193 530 E C 1.949 178.594 176.600 0.074 0.000 0.985 530 E CA 1.504 57.949 56.400 0.075 0.000 0.814 530 E CB 0.080 29.815 29.700 0.059 0.000 0.752 530 E HN 0.359 nan 8.360 nan 0.000 0.466 531 T N 1.361 115.951 114.554 0.060 0.000 2.746 531 T HA -0.106 4.244 4.350 0.000 0.000 0.267 531 T C 1.926 176.666 174.700 0.067 0.000 1.039 531 T CA 0.821 62.952 62.100 0.053 0.000 1.142 531 T CB -0.125 68.768 68.868 0.042 0.000 0.866 531 T HN 0.080 nan 8.240 nan 0.000 0.444 532 L N 0.425 121.696 121.223 0.080 0.000 2.056 532 L HA -0.034 4.306 4.340 0.000 0.000 0.207 532 L C 2.496 179.451 176.870 0.141 0.000 1.078 532 L CA 0.706 55.604 54.840 0.097 0.000 0.749 532 L CB -0.552 41.561 42.059 0.091 0.000 0.901 532 L HN 0.213 nan 8.230 nan 0.000 0.433 533 I N 0.117 120.783 120.570 0.161 0.000 2.163 533 I HA -0.296 3.874 4.170 0.000 0.000 0.243 533 I C 2.735 178.994 176.117 0.237 0.000 1.085 533 I CA 1.657 63.111 61.300 0.257 0.000 1.347 533 I CB -0.984 37.160 38.000 0.240 0.000 1.044 533 I HN 0.315 nan 8.210 nan 0.000 0.408 534 R N 0.455 121.029 120.500 0.123 0.000 2.096 534 R HA -0.121 4.219 4.340 0.000 0.000 0.235 534 R C 2.293 178.601 176.300 0.013 0.000 1.127 534 R CA 1.543 57.665 56.100 0.035 0.000 0.968 534 R CB -0.331 29.984 30.300 0.024 0.000 0.861 534 R HN 0.374 nan 8.270 nan 0.000 0.440 535 A N 0.860 123.712 122.820 0.052 0.000 2.014 535 A HA -0.106 4.214 4.320 0.000 0.000 0.218 535 A C 2.007 179.633 177.584 0.070 0.000 1.163 535 A CA 0.742 52.806 52.037 0.046 0.000 0.652 535 A CB -0.237 18.794 19.000 0.053 0.000 0.808 535 A HN 0.215 nan 8.150 nan 0.000 0.449 536 L N -0.113 121.192 121.223 0.137 0.000 2.023 536 L HA -0.034 4.306 4.340 0.000 0.000 0.205 536 L C 2.406 179.357 176.870 0.136 0.000 1.073 536 L CA 2.306 57.273 54.840 0.212 0.000 0.745 536 L CB -0.652 41.631 42.059 0.374 0.000 0.900 536 L HN 0.460 nan 8.230 nan 0.000 0.435 537 R N -1.024 119.434 120.500 -0.071 0.000 2.097 537 R HA -0.196 4.144 4.340 0.000 0.000 0.236 537 R C 2.081 178.215 176.300 -0.276 0.000 1.135 537 R CA 2.477 58.190 56.100 -0.645 0.000 0.934 537 R CB -0.748 28.859 30.300 -1.156 0.000 0.846 537 R HN 0.419 nan 8.270 nan 0.000 0.431 538 T N 1.764 116.216 114.554 -0.170 0.000 2.665 538 T HA -0.192 4.158 4.350 0.000 0.000 0.268 538 T C 1.650 176.326 174.700 -0.040 0.000 1.035 538 T CA 1.500 63.545 62.100 -0.092 0.000 1.151 538 T CB -0.321 68.513 68.868 -0.055 0.000 0.862 538 T HN 0.197 nan 8.240 nan 0.000 0.438 539 L N 0.497 121.719 121.223 -0.002 0.000 2.131 539 L HA 0.070 4.410 4.340 0.000 0.000 0.210 539 L C 0.905 177.811 176.870 0.059 0.000 1.092 539 L CA 1.230 56.089 54.840 0.032 0.000 0.759 539 L CB -0.603 41.493 42.059 0.062 0.000 0.903 539 L HN 0.128 nan 8.230 nan 0.000 0.435 543 N N 0.666 119.308 118.700 -0.098 0.000 2.280 543 N HA 0.081 4.821 4.740 0.000 0.000 0.192 543 N C -0.551 174.631 175.510 -0.547 0.000 1.109 543 N CA 0.376 53.259 53.050 -0.278 0.000 0.855 543 N CB 0.538 38.842 38.487 -0.305 0.000 0.974 543 N HN 0.281 nan 8.380 nan 0.000 0.482 544 H N -1.053 118.015 119.070 -0.003 0.000 2.823 544 H HA 0.212 4.768 4.556 0.000 0.000 0.222 544 H C -1.719 173.606 175.328 -0.005 0.000 1.414 544 H CA -1.226 54.820 56.048 -0.003 0.000 1.289 544 H CB 1.275 31.038 29.762 0.000 0.000 1.970 544 H HN -0.062 nan 8.280 nan 0.000 0.517 545 P HA -0.265 nan 4.420 nan 0.000 0.218 545 P C 0.122 177.445 177.300 0.038 0.000 1.018 545 P CA 1.861 64.978 63.100 0.028 0.000 1.016 545 P CB 0.255 31.961 31.700 0.011 0.000 0.748 546 N N -0.792 117.933 118.700 0.043 0.000 2.904 546 N HA 0.136 4.876 4.740 0.000 0.000 0.257 546 N C -0.488 175.045 175.510 0.038 0.000 1.363 546 N CA -0.024 53.046 53.050 0.034 0.000 0.856 546 N CB 0.252 38.751 38.487 0.020 0.000 1.166 546 N HN 0.323 nan 8.380 nan 0.000 0.499 547 E N 0.044 120.271 120.200 0.046 0.000 4.032 547 E HA 0.146 4.496 4.350 0.000 0.000 0.202 547 E C -0.083 176.525 176.600 0.013 0.000 1.093 547 E CA -0.395 56.017 56.400 0.020 0.000 1.472 547 E CB -0.208 29.502 29.700 0.017 0.000 1.197 547 E HN 0.234 nan 8.360 nan 0.000 0.396 548 A N 1.343 124.182 122.820 0.032 0.000 2.172 548 A HA -0.147 4.173 4.320 0.000 0.000 0.216 548 A C 2.283 179.909 177.584 0.070 0.000 1.154 548 A CA 1.518 53.587 52.037 0.052 0.000 0.701 548 A CB -0.503 18.521 19.000 0.039 0.000 0.789 548 A HN 0.524 nan 8.150 nan 0.000 0.465 549 S N 0.149 115.865 115.700 0.027 0.000 2.442 549 S HA -0.125 4.345 4.470 0.000 0.000 0.236 549 S C 1.717 176.307 174.600 -0.016 0.000 1.007 549 S CA 1.229 59.436 58.200 0.012 0.000 0.965 549 S CB -0.773 62.419 63.200 -0.014 0.000 0.773 549 S HN 0.542 nan 8.310 nan 0.000 0.504 550 I N 0.488 121.031 120.570 -0.044 0.000 2.226 550 I HA -0.132 4.038 4.170 0.000 0.000 0.245 550 I C 2.316 178.403 176.117 -0.050 0.000 1.100 550 I CA 1.743 62.977 61.300 -0.111 0.000 1.374 550 I CB -0.449 37.417 38.000 -0.223 0.000 1.057 550 I HN 0.314 nan 8.210 nan 0.000 0.413 551 F N 1.624 121.516 119.950 -0.096 0.000 2.095 551 F HA -0.276 4.251 4.527 0.000 0.000 0.298 551 F C 2.595 178.369 175.800 -0.044 0.000 1.104 551 F CA 2.119 60.084 58.000 -0.057 0.000 1.232 551 F CB -0.360 38.632 39.000 -0.014 0.000 0.987 551 F HN -0.080 nan 8.300 nan 0.000 0.475 552 T N 0.686 115.227 114.554 -0.022 0.000 2.746 552 T HA -0.204 4.146 4.350 0.000 0.000 0.267 552 T C 1.872 176.475 174.700 -0.162 0.000 1.039 552 T CA 1.753 63.785 62.100 -0.114 0.000 1.142 552 T CB -0.252 68.622 68.868 0.010 0.000 0.866 552 T HN 0.263 nan 8.240 nan 0.000 0.444 553 K N 0.613 120.929 120.400 -0.139 0.000 2.097 553 K HA 0.033 4.353 4.320 0.000 0.000 0.206 553 K C 2.257 178.738 176.600 -0.198 0.000 1.049 553 K CA 0.939 57.135 56.287 -0.150 0.000 0.933 553 K CB -0.332 32.073 32.500 -0.157 0.000 0.717 553 K HN 0.303 nan 8.250 nan 0.000 0.442 554 L N 0.904 121.951 121.223 -0.294 0.000 2.017 554 L HA -0.206 4.134 4.340 0.000 0.000 0.208 554 L C 2.343 179.148 176.870 -0.107 0.000 1.073 554 L CA 1.152 55.760 54.840 -0.386 0.000 0.745 554 L CB -0.463 41.260 42.059 -0.560 0.000 0.894 554 L HN 0.192 nan 8.230 nan 0.000 0.432 555 L N -0.491 120.593 121.223 -0.231 0.000 2.083 555 L HA -0.240 4.100 4.340 0.000 0.000 0.209 555 L C 2.419 179.271 176.870 -0.030 0.000 1.083 555 L CA 1.126 55.879 54.840 -0.146 0.000 0.752 555 L CB -0.446 41.434 42.059 -0.298 0.000 0.899 555 L HN 0.305 nan 8.230 nan 0.000 0.433 556 L N -0.490 120.705 121.223 -0.047 0.000 2.362 556 L HA -0.174 4.166 4.340 0.000 0.000 0.219 556 L C 2.301 179.210 176.870 0.066 0.000 1.134 556 L CA 0.908 55.748 54.840 0.000 0.000 0.807 556 L CB -0.379 41.667 42.059 -0.023 0.000 0.927 556 L HN 0.221 nan 8.230 nan 0.000 0.447 557 K N 0.011 120.484 120.400 0.121 0.000 2.296 557 K HA -0.028 4.292 4.320 0.000 0.000 0.200 557 K C 2.020 178.786 176.600 0.277 0.000 1.048 557 K CA 0.598 57.053 56.287 0.279 0.000 0.966 557 K CB 0.073 32.825 32.500 0.420 0.000 0.754 557 K HN 0.243 nan 8.250 nan 0.000 0.466 558 L N 1.329 122.666 121.223 0.191 0.000 2.012 558 L HA -0.151 4.189 4.340 0.000 0.000 0.210 558 L C -0.697 176.220 176.870 0.079 0.000 1.073 558 L CA 1.373 56.281 54.840 0.114 0.000 0.748 558 L CB -1.471 40.631 42.059 0.072 0.000 0.891 558 L HN 0.162 nan 8.230 nan 0.000 0.431 559 P HA -0.117 nan 4.420 nan 0.000 0.219 559 P C 0.576 177.914 177.300 0.062 0.000 1.150 559 P CA 1.287 64.418 63.100 0.053 0.000 0.814 559 P CB 0.024 31.749 31.700 0.042 0.000 0.787 560 D N 0.229 120.688 120.400 0.099 0.000 2.117 560 D HA -0.086 4.554 4.640 0.000 0.000 0.197 560 D C 2.211 178.550 176.300 0.064 0.000 0.987 560 D CA 0.937 55.006 54.000 0.115 0.000 0.829 560 D CB -0.901 40.029 40.800 0.218 0.000 0.961 560 D HN 0.177 nan 8.370 nan 0.000 0.460 561 L N 0.151 121.393 121.223 0.032 0.000 2.093 561 L HA -0.127 4.213 4.340 0.000 0.000 0.208 561 L C 2.439 179.333 176.870 0.039 0.000 1.085 561 L CA 0.751 55.560 54.840 -0.051 0.000 0.755 561 L CB -0.201 41.805 42.059 -0.087 0.000 0.904 561 L HN -0.068 nan 8.230 nan 0.000 0.435 562 R N -0.053 120.467 120.500 0.033 0.000 2.096 562 R HA -0.111 4.229 4.340 0.000 0.000 0.235 562 R C 2.303 178.602 176.300 -0.001 0.000 1.127 562 R CA 1.796 57.909 56.100 0.021 0.000 0.968 562 R CB -0.558 29.751 30.300 0.015 0.000 0.861 562 R HN 0.177 nan 8.270 nan 0.000 0.440 563 S N 0.089 115.794 115.700 0.008 0.000 2.387 563 S HA 0.030 4.500 4.470 0.000 0.000 0.226 563 S C 1.766 176.349 174.600 -0.028 0.000 1.026 563 S CA 0.977 59.168 58.200 -0.014 0.000 0.972 563 S CB -0.167 63.037 63.200 0.006 0.000 0.814 563 S HN 0.253 nan 8.310 nan 0.000 0.477 564 L N 1.692 122.944 121.223 0.049 0.000 2.042 564 L HA -0.193 4.147 4.340 0.000 0.000 0.210 564 L C 2.394 179.248 176.870 -0.026 0.000 1.076 564 L CA 1.342 56.274 54.840 0.154 0.000 0.749 564 L CB -0.703 41.535 42.059 0.297 0.000 0.893 564 L HN 0.439 nan 8.230 nan 0.000 0.432 565 N N -0.441 118.184 118.700 -0.124 0.000 2.043 565 N HA -0.144 4.596 4.740 0.000 0.000 0.193 565 N C 0.807 176.057 175.510 -0.434 0.000 1.037 565 N CA 0.542 53.231 53.050 -0.602 0.000 0.851 565 N CB 0.163 38.528 38.487 -0.203 0.000 1.027 565 N HN 0.259 nan 8.380 nan 0.000 0.422 569 S N 0.832 116.286 115.700 -0.410 0.000 2.402 569 S HA -0.185 4.286 4.470 0.000 0.000 0.233 569 S C 1.633 176.219 174.600 -0.023 0.000 1.030 569 S CA 1.556 59.526 58.200 -0.384 0.000 1.003 569 S CB 0.082 63.081 63.200 -0.335 0.000 0.813 569 S HN 0.305 nan 8.310 nan 0.000 0.477 570 E N 1.211 121.418 120.200 0.012 0.000 2.107 570 E HA -0.063 4.287 4.350 0.000 0.000 0.191 570 E C 2.062 178.747 176.600 0.140 0.000 0.982 570 E CA 1.022 57.463 56.400 0.067 0.000 0.809 570 E CB -0.363 29.366 29.700 0.048 0.000 0.756 570 E HN 0.575 nan 8.360 nan 0.000 0.459 571 E N 0.242 120.572 120.200 0.217 0.000 2.085 571 E HA -0.070 4.280 4.350 0.000 0.000 0.194 571 E C 1.018 177.813 176.600 0.325 0.000 0.994 571 E CA 1.410 58.009 56.400 0.332 0.000 0.801 571 E CB 0.046 29.980 29.700 0.390 0.000 0.743 571 E HN 0.236 nan 8.360 nan 0.000 0.453 572 L N 0.000 121.398 121.223 0.292 0.000 2.949 572 L HA 0.000 4.340 4.340 0.000 0.000 0.249 572 L CA 0.000 nan 54.840 nan 0.000 0.813 572 L CB 0.000 nan 42.059 nan 0.000 0.961 572 L HN 0.000 nan 8.230 nan 0.000 0.502