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 3kpd_1_D DATA FIRST_RESID 388 DATA SEQUENCE TLVKDILSKP PITAHSNISI MEAAKILIKH NINHLPIVDE HGKLVGIITS DATA SEQUENCE WDIAKALAQN KKTIEEIMTR NVITAHEDEP VDHVAIKMSK YNISGVPVVD DATA SEQUENCE DYRRVVGIVT SEDISRLFG 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 388 T HA 0.000 nan 4.350 nan 0.000 0.228 388 T C 0.000 174.675 174.700 -0.041 0.000 1.109 388 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 388 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 389 L N 2.031 123.232 121.223 -0.036 0.000 2.329 389 L HA 0.617 4.929 4.340 -0.047 0.000 0.279 389 L C 1.870 178.732 176.870 -0.012 0.000 1.014 389 L CA -0.536 54.291 54.840 -0.021 0.000 0.814 389 L CB 1.384 43.432 42.059 -0.018 0.000 1.257 389 L HN 0.739 nan 8.230 nan 0.000 0.424 390 V N 2.911 122.826 119.914 0.002 0.000 2.277 390 V HA -0.390 3.702 4.120 -0.047 0.000 0.255 390 V C 2.361 178.455 176.094 0.001 0.000 1.074 390 V CA 2.056 64.360 62.300 0.007 0.000 1.058 390 V CB -0.739 31.098 31.823 0.023 0.000 0.656 390 V HN 0.829 nan 8.190 nan 0.000 0.449 391 K N -0.313 120.092 120.400 0.009 0.000 2.049 391 K HA -0.284 4.008 4.320 -0.047 0.000 0.219 391 K C 1.888 178.485 176.600 -0.006 0.000 1.056 391 K CA 2.388 58.678 56.287 0.005 0.000 0.946 391 K CB -0.407 32.099 32.500 0.009 0.000 0.723 391 K HN 0.617 nan 8.250 nan 0.000 0.453 392 D N 0.332 120.725 120.400 -0.012 0.000 2.092 392 D HA -0.100 4.512 4.640 -0.047 0.000 0.203 392 D C 0.681 176.969 176.300 -0.019 0.000 0.978 392 D CA 0.880 54.870 54.000 -0.017 0.000 0.861 392 D CB -0.252 40.533 40.800 -0.024 0.000 1.005 392 D HN 0.043 nan 8.370 nan 0.000 0.450 393 I N 1.602 122.158 120.570 -0.024 0.000 2.278 393 I HA 0.100 4.242 4.170 -0.047 0.000 0.300 393 I C -0.446 175.660 176.117 -0.018 0.000 1.174 393 I CA 0.156 61.442 61.300 -0.023 0.000 1.347 393 I CB -0.119 37.861 38.000 -0.032 0.000 1.473 393 I HN -0.030 nan 8.210 nan 0.000 0.595 394 L N 5.195 126.407 121.223 -0.017 0.000 2.482 394 L HA 0.539 4.851 4.340 -0.047 0.000 0.263 394 L C -0.193 176.666 176.870 -0.019 0.000 0.957 394 L CA -0.470 54.358 54.840 -0.019 0.000 0.836 394 L CB 2.115 44.162 42.059 -0.019 0.000 1.324 394 L HN 0.370 nan 8.230 nan 0.000 0.406 395 S N 3.086 118.772 115.700 -0.023 0.000 2.443 395 S HA 0.321 4.763 4.470 -0.047 0.000 0.284 395 S C 0.088 174.676 174.600 -0.022 0.000 1.206 395 S CA -0.626 57.562 58.200 -0.020 0.000 1.074 395 S CB -0.319 62.868 63.200 -0.022 0.000 0.963 395 S HN 0.621 nan 8.310 nan 0.000 0.501 396 K N 2.556 122.946 120.400 -0.016 0.000 2.455 396 K HA 0.114 4.406 4.320 -0.047 0.000 0.269 396 K C -2.128 174.460 176.600 -0.020 0.000 0.972 396 K CA -0.844 55.434 56.287 -0.016 0.000 0.938 396 K CB -0.677 31.818 32.500 -0.010 0.000 0.931 396 K HN 0.433 nan 8.250 nan 0.000 0.507 397 P HA -0.153 nan 4.420 nan 0.000 0.228 397 P C -2.439 174.833 177.300 -0.047 0.000 1.022 397 P CA -0.002 63.078 63.100 -0.033 0.000 0.774 397 P CB -0.622 31.062 31.700 -0.028 0.000 0.594 398 P HA 0.202 nan 4.420 nan 0.000 0.271 398 P C -0.011 177.237 177.300 -0.086 0.000 1.216 398 P CA 0.269 63.333 63.100 -0.060 0.000 0.771 398 P CB 0.802 32.471 31.700 -0.051 0.000 0.864 399 I N 2.965 123.471 120.570 -0.107 0.000 2.354 399 I HA 0.379 4.521 4.170 -0.047 0.000 0.292 399 I C 0.982 177.031 176.117 -0.113 0.000 0.989 399 I CA -0.057 61.148 61.300 -0.158 0.000 1.188 399 I CB 1.735 39.576 38.000 -0.264 0.000 1.342 399 I HN 0.431 nan 8.210 nan 0.000 0.457 400 T N 2.573 117.056 114.554 -0.117 0.000 2.778 400 T HA 0.926 5.248 4.350 -0.047 0.000 0.293 400 T C -1.001 173.626 174.700 -0.121 0.000 1.144 400 T CA -0.916 61.127 62.100 -0.095 0.000 1.010 400 T CB 2.167 70.981 68.868 -0.090 0.000 1.325 400 T HN 0.701 nan 8.240 nan 0.000 0.515 401 A N 0.643 123.398 122.820 -0.108 0.000 2.520 401 A HA 0.669 4.961 4.320 -0.047 0.000 0.298 401 A C -0.854 176.676 177.584 -0.091 0.000 1.051 401 A CA -0.861 51.103 52.037 -0.122 0.000 0.690 401 A CB 0.808 19.780 19.000 -0.047 0.000 1.281 401 A HN 0.932 nan 8.150 nan 0.000 0.402 402 H N 1.744 120.806 119.070 -0.012 0.000 2.928 402 H HA 0.083 4.610 4.556 -0.048 0.000 0.338 402 H C 1.809 177.129 175.328 -0.013 0.000 1.047 402 H CA 0.952 56.989 56.048 -0.019 0.000 1.435 402 H CB 1.188 30.933 29.762 -0.027 0.000 1.428 402 H HN 0.854 nan 8.280 nan 0.000 0.590 403 S N 2.050 117.822 115.700 0.120 0.000 2.528 403 S HA -0.185 4.257 4.470 -0.047 0.000 0.244 403 S C 1.048 175.675 174.600 0.044 0.000 0.982 403 S CA 1.012 59.248 58.200 0.060 0.000 0.953 403 S CB -0.192 63.033 63.200 0.041 0.000 0.754 403 S HN 0.724 nan 8.310 nan 0.000 0.529 404 N N 2.065 120.796 118.700 0.051 0.000 2.235 404 N HA 0.141 4.853 4.740 -0.047 0.000 0.209 404 N C 0.550 176.079 175.510 0.031 0.000 1.122 404 N CA -0.336 52.729 53.050 0.025 0.000 0.845 404 N CB -0.688 37.799 38.487 -0.001 0.000 1.004 404 N HN 0.775 nan 8.380 nan 0.000 0.499 405 I N -0.981 119.615 120.570 0.044 0.000 2.882 405 I HA 0.224 4.367 4.170 -0.047 0.000 0.286 405 I C 0.450 176.579 176.117 0.021 0.000 1.139 405 I CA -0.894 60.426 61.300 0.033 0.000 1.379 405 I CB 0.562 38.581 38.000 0.032 0.000 1.410 405 I HN 0.019 nan 8.210 nan 0.000 0.594 406 S N 4.517 120.226 115.700 0.016 0.000 2.579 406 S HA 0.231 4.673 4.470 -0.047 0.000 0.275 406 S C 1.231 175.836 174.600 0.008 0.000 1.345 406 S CA -0.803 57.402 58.200 0.009 0.000 1.031 406 S CB 1.315 64.519 63.200 0.007 0.000 0.892 406 S HN 0.622 nan 8.310 nan 0.000 0.529 407 I N 1.086 121.658 120.570 0.003 0.000 2.194 407 I HA -0.242 3.900 4.170 -0.047 0.000 0.246 407 I C 2.397 178.515 176.117 0.002 0.000 1.093 407 I CA 1.854 63.154 61.300 0.000 0.000 1.355 407 I CB -1.163 36.832 38.000 -0.008 0.000 1.046 407 I HN 0.815 nan 8.210 nan 0.000 0.413 408 M N 0.948 120.548 119.600 0.001 0.000 2.115 408 M HA -0.291 4.161 4.480 -0.047 0.000 0.258 408 M C 2.178 178.483 176.300 0.008 0.000 1.071 408 M CA 2.119 57.420 55.300 0.002 0.000 1.100 408 M CB -0.213 32.387 32.600 0.001 0.000 1.292 408 M HN -0.004 nan 8.290 nan 0.000 0.415 409 E N -0.045 120.162 120.200 0.012 0.000 2.204 409 E HA -0.128 4.194 4.350 -0.047 0.000 0.195 409 E C 1.756 178.370 176.600 0.024 0.000 0.990 409 E CA 1.396 57.807 56.400 0.018 0.000 0.821 409 E CB -0.221 29.491 29.700 0.020 0.000 0.750 409 E HN 0.610 nan 8.360 nan 0.000 0.477 410 A N 0.740 123.571 122.820 0.019 0.000 1.865 410 A HA -0.192 4.100 4.320 -0.047 0.000 0.217 410 A C 2.406 180.005 177.584 0.025 0.000 1.191 410 A CA 2.134 54.183 52.037 0.020 0.000 0.623 410 A CB -1.060 17.949 19.000 0.015 0.000 0.826 410 A HN 0.360 nan 8.150 nan 0.000 0.444 411 A N -0.456 122.374 122.820 0.016 0.000 1.902 411 A HA -0.160 4.132 4.320 -0.047 0.000 0.217 411 A C 2.126 179.723 177.584 0.022 0.000 1.181 411 A CA 1.830 53.875 52.037 0.014 0.000 0.623 411 A CB -0.450 18.552 19.000 0.003 0.000 0.818 411 A HN 0.558 nan 8.150 nan 0.000 0.443 412 K N -0.448 119.965 120.400 0.022 0.000 2.032 412 K HA -0.098 4.194 4.320 -0.047 0.000 0.209 412 K C 1.856 178.484 176.600 0.047 0.000 1.048 412 K CA 1.582 57.882 56.287 0.022 0.000 0.927 412 K CB -0.449 32.060 32.500 0.016 0.000 0.712 412 K HN 0.515 nan 8.250 nan 0.000 0.441 413 I N 1.408 122.024 120.570 0.078 0.000 2.113 413 I HA -0.357 3.785 4.170 -0.047 0.000 0.242 413 I C 2.343 178.586 176.117 0.209 0.000 1.064 413 I CA 1.456 62.857 61.300 0.167 0.000 1.320 413 I CB -0.325 37.743 38.000 0.114 0.000 1.028 413 I HN 0.164 nan 8.210 nan 0.000 0.406 414 L N -0.042 121.248 121.223 0.111 0.000 2.079 414 L HA -0.254 4.058 4.340 -0.047 0.000 0.210 414 L C 2.477 179.395 176.870 0.081 0.000 1.081 414 L CA 1.123 56.018 54.840 0.092 0.000 0.752 414 L CB -0.422 41.664 42.059 0.046 0.000 0.896 414 L HN 0.264 nan 8.230 nan 0.000 0.433 415 I N 0.005 120.604 120.570 0.048 0.000 2.110 415 I HA -0.283 3.859 4.170 -0.047 0.000 0.236 415 I C 2.493 178.606 176.117 -0.007 0.000 1.068 415 I CA 1.320 62.631 61.300 0.019 0.000 1.333 415 I CB -1.292 36.710 38.000 0.003 0.000 1.054 415 I HN 0.283 nan 8.210 nan 0.000 0.402 416 K N 0.864 121.233 120.400 -0.051 0.000 2.066 416 K HA -0.282 4.010 4.320 -0.047 0.000 0.221 416 K C 1.873 178.299 176.600 -0.290 0.000 1.056 416 K CA 2.537 58.702 56.287 -0.205 0.000 0.950 416 K CB -0.344 31.964 32.500 -0.319 0.000 0.726 416 K HN 0.449 nan 8.250 nan 0.000 0.456 417 H N 0.075 119.151 119.070 0.010 0.000 2.539 417 H HA 0.191 4.717 4.556 -0.050 0.000 0.267 417 H C -0.373 174.966 175.328 0.019 0.000 0.982 417 H CA 0.348 56.404 56.048 0.013 0.000 1.146 417 H CB 0.120 29.890 29.762 0.013 0.000 1.382 417 H HN 0.329 nan 8.280 nan 0.000 0.577 418 N N 0.740 119.492 118.700 0.086 0.000 2.681 418 N HA -0.158 4.554 4.740 -0.047 0.000 0.259 418 N C -0.803 174.761 175.510 0.090 0.000 1.066 418 N CA 1.198 54.289 53.050 0.068 0.000 0.717 418 N CB -1.467 37.047 38.487 0.046 0.000 0.885 418 N HN 0.677 nan 8.380 nan 0.000 0.547 419 I N -4.072 116.558 120.570 0.099 0.000 3.095 419 I HA 0.582 4.724 4.170 -0.047 0.000 0.310 419 I C 0.286 176.448 176.117 0.074 0.000 1.196 419 I CA -0.965 60.403 61.300 0.114 0.000 0.985 419 I CB 1.906 39.985 38.000 0.131 0.000 1.250 419 I HN -0.270 nan 8.210 nan 0.000 0.446 420 N N -0.010 118.728 118.700 0.063 0.000 2.197 420 N HA 0.176 4.888 4.740 -0.047 0.000 0.201 420 N C -0.915 174.369 175.510 -0.377 0.000 1.148 420 N CA 0.080 53.024 53.050 -0.177 0.000 0.883 420 N CB 0.204 38.508 38.487 -0.304 0.000 1.012 420 N HN 0.633 nan 8.380 nan 0.000 0.507 421 H N 0.030 119.119 119.070 0.031 0.000 2.646 421 H HA 0.435 4.968 4.556 -0.038 0.000 0.328 421 H C -0.982 174.349 175.328 0.006 0.000 0.998 421 H CA -0.518 55.542 56.048 0.020 0.000 1.225 421 H CB 1.927 31.694 29.762 0.009 0.000 1.457 421 H HN -0.120 nan 8.280 nan 0.000 0.505 422 L N 5.796 127.071 121.223 0.086 0.000 2.366 422 L HA 0.465 4.777 4.340 -0.047 0.000 0.266 422 L C -2.743 174.149 176.870 0.038 0.000 1.010 422 L CA -2.187 52.679 54.840 0.043 0.000 0.879 422 L CB 1.036 43.108 42.059 0.022 0.000 1.228 422 L HN 0.391 nan 8.230 nan 0.000 0.439 423 P HA 0.139 nan 4.420 nan 0.000 0.268 423 P C -0.847 176.456 177.300 0.004 0.000 1.205 423 P CA 0.107 63.217 63.100 0.016 0.000 0.771 423 P CB 0.496 32.196 31.700 0.000 0.000 0.858 424 I N 3.637 124.215 120.570 0.013 0.000 2.441 424 I HA 0.402 4.544 4.170 -0.047 0.000 0.295 424 I C 0.317 176.450 176.117 0.027 0.000 0.994 424 I CA -0.737 60.573 61.300 0.017 0.000 1.144 424 I CB 1.424 39.440 38.000 0.026 0.000 1.314 424 I HN 0.139 nan 8.210 nan 0.000 0.445 425 V N 2.246 122.186 119.914 0.042 0.000 3.078 425 V HA 0.709 4.801 4.120 -0.047 0.000 0.311 425 V C -0.648 175.525 176.094 0.130 0.000 1.138 425 V CA -0.905 61.440 62.300 0.074 0.000 1.007 425 V CB 2.166 34.027 31.823 0.062 0.000 1.045 425 V HN 0.738 nan 8.190 nan 0.000 0.432 426 D N 1.677 122.136 120.400 0.099 0.000 2.478 426 D HA 0.144 4.756 4.640 -0.047 0.000 0.269 426 D C 1.171 177.442 176.300 -0.049 0.000 1.232 426 D CA 0.099 54.117 54.000 0.029 0.000 1.059 426 D CB 0.462 41.270 40.800 0.013 0.000 1.104 426 D HN 0.786 nan 8.370 nan 0.000 0.566 427 E N -0.289 119.723 120.200 -0.313 0.000 2.333 427 E HA -0.263 4.059 4.350 -0.047 0.000 0.200 427 E C 0.454 176.817 176.600 -0.395 0.000 1.010 427 E CA 1.227 57.319 56.400 -0.513 0.000 0.841 427 E CB -0.610 28.758 29.700 -0.553 0.000 0.757 427 E HN 0.573 nan 8.360 nan 0.000 0.508 428 H N -0.036 119.040 119.070 0.009 0.000 2.505 428 H HA 0.319 4.847 4.556 -0.046 0.000 0.286 428 H C 1.009 176.371 175.328 0.057 0.000 1.072 428 H CA 0.203 56.268 56.048 0.028 0.000 1.141 428 H CB 0.581 30.350 29.762 0.012 0.000 1.550 428 H HN 0.334 nan 8.280 nan 0.000 0.547 429 G N 2.093 110.993 108.800 0.167 0.000 2.273 429 G HA2 -0.267 3.665 3.960 -0.047 0.000 0.280 429 G HA3 -0.267 3.665 3.960 -0.047 0.000 0.280 429 G C -0.056 174.904 174.900 0.100 0.000 1.047 429 G CA 0.021 45.199 45.100 0.129 0.000 0.869 429 G HN 0.199 nan 8.290 nan 0.000 0.502 430 K N -0.475 119.994 120.400 0.115 0.000 2.221 430 K HA 0.501 4.793 4.320 -0.047 0.000 0.258 430 K C 0.056 176.700 176.600 0.073 0.000 0.944 430 K CA -1.284 55.060 56.287 0.095 0.000 0.823 430 K CB 2.330 34.900 32.500 0.116 0.000 1.113 430 K HN 0.211 nan 8.250 nan 0.000 0.431 431 L N 4.149 125.403 121.223 0.051 0.000 2.530 431 L HA -0.029 4.283 4.340 -0.047 0.000 0.273 431 L C 0.799 177.691 176.870 0.036 0.000 1.141 431 L CA 0.318 55.180 54.840 0.036 0.000 0.905 431 L CB 0.284 42.355 42.059 0.020 0.000 1.202 431 L HN 0.529 nan 8.230 nan 0.000 0.473 432 V N 2.373 122.310 119.914 0.038 0.000 3.660 432 V HA 0.740 4.832 4.120 -0.047 0.000 0.276 432 V C 0.779 176.888 176.094 0.027 0.000 1.317 432 V CA 0.676 62.996 62.300 0.034 0.000 1.097 432 V CB -0.595 31.250 31.823 0.038 0.000 0.863 432 V HN 0.873 nan 8.190 nan 0.000 0.438 433 G N -0.631 108.184 108.800 0.024 0.000 2.428 433 G HA2 0.592 4.524 3.960 -0.047 0.000 0.305 433 G HA3 0.592 4.524 3.960 -0.047 0.000 0.305 433 G C -1.998 172.916 174.900 0.023 0.000 1.260 433 G CA -0.085 45.029 45.100 0.022 0.000 0.853 433 G HN 0.303 nan 8.290 nan 0.000 0.480 434 I N -0.263 120.325 120.570 0.030 0.000 2.775 434 I HA 0.555 4.697 4.170 -0.047 0.000 0.295 434 I C -1.473 174.674 176.117 0.050 0.000 1.287 434 I CA -1.143 60.181 61.300 0.039 0.000 1.029 434 I CB 1.982 40.006 38.000 0.040 0.000 1.282 434 I HN 0.363 nan 8.210 nan 0.000 0.426 435 I N 5.789 126.390 120.570 0.050 0.000 2.418 435 I HA 0.312 4.454 4.170 -0.047 0.000 0.287 435 I C 0.092 176.234 176.117 0.041 0.000 1.008 435 I CA -0.295 61.036 61.300 0.052 0.000 1.104 435 I CB 1.982 40.004 38.000 0.037 0.000 1.264 435 I HN 0.569 nan 8.210 nan 0.000 0.438 436 T N 0.899 115.488 114.554 0.059 0.000 2.943 436 T HA 0.310 4.632 4.350 -0.047 0.000 0.284 436 T C 1.288 176.019 174.700 0.050 0.000 1.015 436 T CA -0.544 61.556 62.100 0.000 0.000 1.042 436 T CB 1.635 70.503 68.868 -0.000 0.000 1.055 436 T HN 0.575 nan 8.240 nan 0.000 0.500 437 S N 0.583 116.287 115.700 0.006 0.000 2.392 437 S HA -0.189 4.253 4.470 -0.047 0.000 0.232 437 S C 1.654 176.304 174.600 0.083 0.000 1.041 437 S CA 1.151 59.370 58.200 0.032 0.000 1.026 437 S CB -1.027 62.181 63.200 0.014 0.000 0.845 437 S HN 0.875 nan 8.310 nan 0.000 0.465 438 W N 3.446 124.711 121.300 -0.058 0.000 2.325 438 W HA -0.177 4.481 4.660 -0.003 0.000 0.299 438 W C 0.871 177.375 176.519 -0.026 0.000 1.215 438 W CA 1.800 59.124 57.345 -0.036 0.000 1.244 438 W CB -0.687 28.753 29.460 -0.032 0.000 1.140 438 W HN 0.287 nan 8.180 nan 0.000 0.523 439 D N 0.998 121.507 120.400 0.181 0.000 2.117 439 D HA -0.169 4.443 4.640 -0.047 0.000 0.198 439 D C 2.270 178.506 176.300 -0.107 0.000 0.982 439 D CA 1.472 55.482 54.000 0.017 0.000 0.828 439 D CB -0.326 40.566 40.800 0.153 0.000 0.967 439 D HN 0.162 nan 8.370 nan 0.000 0.464 440 I N 1.472 122.009 120.570 -0.055 0.000 2.423 440 I HA -0.204 3.938 4.170 -0.047 0.000 0.254 440 I C 2.446 178.492 176.117 -0.119 0.000 1.151 440 I CA 0.526 61.788 61.300 -0.065 0.000 1.421 440 I CB -1.038 36.944 38.000 -0.030 0.000 1.079 440 I HN -0.127 nan 8.210 nan 0.000 0.431 441 A N 0.969 123.675 122.820 -0.191 0.000 1.854 441 A HA -0.224 4.068 4.320 -0.047 0.000 0.214 441 A C 2.434 179.841 177.584 -0.294 0.000 1.192 441 A CA 1.586 53.481 52.037 -0.236 0.000 0.611 441 A CB -0.573 18.255 19.000 -0.288 0.000 0.832 441 A HN 0.314 nan 8.150 nan 0.000 0.442 442 K N -0.195 119.938 120.400 -0.446 0.000 2.173 442 K HA -0.210 4.082 4.320 -0.047 0.000 0.207 442 K C 2.023 178.506 176.600 -0.195 0.000 1.046 442 K CA 1.403 57.467 56.287 -0.372 0.000 0.929 442 K CB -0.322 31.932 32.500 -0.410 0.000 0.720 442 K HN 0.417 nan 8.250 nan 0.000 0.453 443 A N 1.038 123.769 122.820 -0.149 0.000 1.902 443 A HA -0.154 4.138 4.320 -0.047 0.000 0.217 443 A C 2.080 179.614 177.584 -0.084 0.000 1.181 443 A CA 1.207 53.190 52.037 -0.091 0.000 0.623 443 A CB -0.527 18.434 19.000 -0.066 0.000 0.818 443 A HN 0.380 nan 8.150 nan 0.000 0.443 444 L N -1.099 120.066 121.223 -0.096 0.000 2.156 444 L HA -0.127 4.185 4.340 -0.047 0.000 0.208 444 L C 2.852 179.672 176.870 -0.083 0.000 1.095 444 L CA 1.259 56.051 54.840 -0.079 0.000 0.770 444 L CB -0.450 41.564 42.059 -0.075 0.000 0.914 444 L HN 0.478 nan 8.230 nan 0.000 0.439 445 A N -1.027 121.725 122.820 -0.113 0.000 1.930 445 A HA -0.151 4.141 4.320 -0.047 0.000 0.215 445 A C 1.826 179.363 177.584 -0.079 0.000 1.176 445 A CA 0.827 52.802 52.037 -0.104 0.000 0.632 445 A CB -0.110 18.802 19.000 -0.146 0.000 0.819 445 A HN 0.492 nan 8.150 nan 0.000 0.445 446 Q N -1.480 118.271 119.800 -0.081 0.000 2.188 446 Q HA 0.209 4.521 4.340 -0.047 0.000 0.212 446 Q C -0.117 175.857 176.000 -0.043 0.000 0.846 446 Q CA -0.106 55.664 55.803 -0.056 0.000 0.989 446 Q CB 0.178 28.884 28.738 -0.054 0.000 1.114 446 Q HN 0.705 nan 8.270 nan 0.000 0.488 447 N N 0.818 119.490 118.700 -0.046 0.000 2.693 447 N HA -0.166 4.546 4.740 -0.047 0.000 0.249 447 N C -1.062 174.430 175.510 -0.030 0.000 1.119 447 N CA 0.508 53.537 53.050 -0.035 0.000 0.717 447 N CB 0.014 38.485 38.487 -0.027 0.000 1.071 447 N HN 0.052 nan 8.380 nan 0.000 0.555 448 K N 0.443 120.822 120.400 -0.034 0.000 2.185 448 K HA 0.147 4.439 4.320 -0.047 0.000 0.271 448 K C 0.940 177.527 176.600 -0.022 0.000 1.013 448 K CA -0.238 56.034 56.287 -0.025 0.000 0.943 448 K CB 1.251 33.735 32.500 -0.026 0.000 0.998 448 K HN 0.100 nan 8.250 nan 0.000 0.468 449 K N 0.745 121.136 120.400 -0.015 0.000 2.412 449 K HA 0.033 4.325 4.320 -0.047 0.000 0.202 449 K C 0.056 176.652 176.600 -0.007 0.000 1.102 449 K CA 0.355 56.635 56.287 -0.012 0.000 1.027 449 K CB 0.839 33.333 32.500 -0.010 0.000 0.931 449 K HN 0.865 nan 8.250 nan 0.000 0.557 450 T N -2.191 112.361 114.554 -0.005 0.000 2.908 450 T HA 0.330 4.652 4.350 -0.047 0.000 0.290 450 T C 1.346 176.048 174.700 0.003 0.000 1.034 450 T CA -0.828 61.272 62.100 0.000 0.000 1.010 450 T CB 1.240 70.110 68.868 0.002 0.000 1.068 450 T HN -0.189 nan 8.240 nan 0.000 0.481 451 I N 1.473 122.048 120.570 0.007 0.000 2.315 451 I HA -0.143 3.999 4.170 -0.047 0.000 0.251 451 I C 2.315 178.442 176.117 0.016 0.000 1.125 451 I CA 1.984 63.292 61.300 0.012 0.000 1.392 451 I CB -0.706 37.304 38.000 0.017 0.000 1.065 451 I HN 0.937 nan 8.210 nan 0.000 0.424 452 E N -0.007 120.202 120.200 0.015 0.000 2.474 452 E HA -0.033 4.289 4.350 -0.047 0.000 0.195 452 E C 1.336 177.946 176.600 0.017 0.000 1.039 452 E CA -0.012 56.398 56.400 0.018 0.000 0.881 452 E CB -0.023 29.688 29.700 0.018 0.000 0.970 452 E HN 0.476 nan 8.360 nan 0.000 0.486 453 E N 0.514 120.722 120.200 0.013 0.000 2.152 453 E HA -0.095 4.227 4.350 -0.047 0.000 0.192 453 E C 1.455 178.065 176.600 0.017 0.000 0.983 453 E CA 0.697 57.104 56.400 0.012 0.000 0.818 453 E CB 0.117 29.820 29.700 0.004 0.000 0.758 453 E HN 0.265 nan 8.360 nan 0.000 0.467 454 I N 1.206 121.786 120.570 0.016 0.000 2.385 454 I HA -0.079 4.063 4.170 -0.047 0.000 0.244 454 I C 1.418 177.562 176.117 0.045 0.000 1.089 454 I CA 0.576 61.889 61.300 0.021 0.000 1.410 454 I CB -0.279 37.725 38.000 0.006 0.000 1.117 454 I HN 0.111 nan 8.210 nan 0.000 0.429 455 M N -0.245 119.379 119.600 0.041 0.000 2.250 455 M HA 0.158 4.610 4.480 -0.047 0.000 0.325 455 M C -0.128 176.203 176.300 0.051 0.000 1.084 455 M CA 0.683 56.012 55.300 0.049 0.000 1.161 455 M CB -0.161 32.462 32.600 0.037 0.000 1.481 455 M HN -0.071 nan 8.290 nan 0.000 0.449 456 T N 2.886 117.472 114.554 0.053 0.000 2.753 456 T HA 0.356 4.678 4.350 -0.047 0.000 0.297 456 T C 1.155 175.870 174.700 0.025 0.000 0.981 456 T CA -0.696 61.430 62.100 0.044 0.000 0.956 456 T CB 0.704 69.601 68.868 0.047 0.000 0.936 456 T HN 0.640 nan 8.240 nan 0.000 0.463 457 R N 2.271 122.784 120.500 0.022 0.000 2.092 457 R HA -0.018 4.294 4.340 -0.047 0.000 0.231 457 R C 1.021 177.323 176.300 0.003 0.000 1.119 457 R CA 0.508 56.618 56.100 0.016 0.000 0.970 457 R CB -0.227 30.084 30.300 0.019 0.000 0.864 457 R HN 0.326 nan 8.270 nan 0.000 0.440 458 N N 2.109 120.807 118.700 -0.002 0.000 3.167 458 N HA -0.009 4.703 4.740 -0.047 0.000 0.318 458 N C -0.896 174.580 175.510 -0.057 0.000 1.268 458 N CA 0.052 53.089 53.050 -0.022 0.000 1.197 458 N CB -0.198 38.279 38.487 -0.017 0.000 1.464 458 N HN -0.095 nan 8.380 nan 0.000 0.555 459 V N 2.634 122.521 119.914 -0.045 0.000 2.493 459 V HA -0.030 4.062 4.120 -0.047 0.000 0.292 459 V C 0.940 176.969 176.094 -0.109 0.000 1.016 459 V CA -0.195 62.069 62.300 -0.061 0.000 1.097 459 V CB -0.009 31.797 31.823 -0.029 0.000 0.947 459 V HN 0.248 nan 8.190 nan 0.000 0.479 460 I N 6.268 126.735 120.570 -0.171 0.000 2.396 460 I HA 0.319 4.461 4.170 -0.047 0.000 0.289 460 I C 0.830 176.878 176.117 -0.114 0.000 1.056 460 I CA 0.887 62.050 61.300 -0.228 0.000 1.365 460 I CB 1.077 38.815 38.000 -0.438 0.000 1.407 460 I HN 0.884 nan 8.210 nan 0.000 0.509 461 T N 2.801 117.311 114.554 -0.074 0.000 2.858 461 T HA 0.972 5.294 4.350 -0.047 0.000 0.285 461 T C -0.569 174.129 174.700 -0.003 0.000 1.052 461 T CA -0.963 61.117 62.100 -0.034 0.000 1.009 461 T CB 1.909 70.762 68.868 -0.024 0.000 1.241 461 T HN 0.644 nan 8.240 nan 0.000 0.542 462 A N -0.034 122.790 122.820 0.006 0.000 2.587 462 A HA 0.702 4.994 4.320 -0.047 0.000 0.293 462 A C -1.401 176.211 177.584 0.048 0.000 1.087 462 A CA -0.771 51.289 52.037 0.039 0.000 0.692 462 A CB 1.319 20.338 19.000 0.032 0.000 1.291 462 A HN 0.996 nan 8.150 nan 0.000 0.407 463 H N 0.529 119.593 119.070 -0.010 0.000 2.472 463 H HA 0.286 4.814 4.556 -0.046 0.000 0.338 463 H C 1.020 176.338 175.328 -0.016 0.000 1.133 463 H CA 0.443 56.483 56.048 -0.014 0.000 1.216 463 H CB 1.931 31.681 29.762 -0.020 0.000 1.497 463 H HN 0.934 nan 8.280 nan 0.000 0.500 464 E N 2.026 122.251 120.200 0.042 0.000 2.265 464 E HA -0.153 4.169 4.350 -0.047 0.000 0.196 464 E C 0.093 176.789 176.600 0.161 0.000 0.996 464 E CA 1.357 57.809 56.400 0.086 0.000 0.832 464 E CB 0.227 29.926 29.700 -0.002 0.000 0.756 464 E HN 0.476 nan 8.360 nan 0.000 0.491 465 D N 0.829 121.416 120.400 0.313 0.000 2.339 465 D HA 0.026 4.638 4.640 -0.047 0.000 0.217 465 D C -0.149 176.147 176.300 -0.005 0.000 1.050 465 D CA 0.101 54.151 54.000 0.084 0.000 0.856 465 D CB 0.198 40.995 40.800 -0.006 0.000 0.922 465 D HN 0.319 nan 8.370 nan 0.000 0.518 466 E N 1.977 122.196 120.200 0.033 0.000 2.398 466 E HA 0.068 4.390 4.350 -0.047 0.000 0.263 466 E C -2.332 174.237 176.600 -0.051 0.000 1.046 466 E CA -1.610 54.770 56.400 -0.033 0.000 0.908 466 E CB 1.010 30.727 29.700 0.029 0.000 0.963 466 E HN -0.071 nan 8.360 nan 0.000 0.431 467 P HA -0.032 nan 4.420 nan 0.000 0.281 467 P C 0.694 178.011 177.300 0.028 0.000 1.252 467 P CA -0.036 63.018 63.100 -0.077 0.000 0.778 467 P CB 1.302 32.903 31.700 -0.165 0.000 0.895 468 V N 3.067 123.010 119.914 0.048 0.000 2.278 468 V HA -0.312 3.780 4.120 -0.047 0.000 0.251 468 V C 1.716 177.901 176.094 0.153 0.000 1.062 468 V CA 2.440 64.788 62.300 0.080 0.000 1.038 468 V CB -1.260 30.586 31.823 0.037 0.000 0.646 468 V HN 0.508 nan 8.190 nan 0.000 0.447 469 D N -0.765 119.758 120.400 0.204 0.000 2.170 469 D HA -0.233 4.379 4.640 -0.047 0.000 0.193 469 D C 1.999 178.427 176.300 0.214 0.000 1.004 469 D CA 1.992 56.141 54.000 0.247 0.000 0.860 469 D CB -0.456 40.511 40.800 0.278 0.000 0.931 469 D HN 0.606 nan 8.370 nan 0.000 0.448 470 H N -0.749 118.356 119.070 0.059 0.000 2.428 470 H HA 0.075 4.603 4.556 -0.047 0.000 0.296 470 H C 2.188 177.549 175.328 0.055 0.000 1.062 470 H CA 0.475 56.553 56.048 0.049 0.000 1.350 470 H CB -0.294 29.492 29.762 0.041 0.000 1.403 470 H HN 0.012 nan 8.280 nan 0.000 0.533 471 V N 0.709 120.731 119.914 0.180 0.000 2.295 471 V HA -0.264 3.828 4.120 -0.047 0.000 0.246 471 V C 2.651 178.802 176.094 0.094 0.000 1.049 471 V CA 1.620 63.989 62.300 0.115 0.000 1.024 471 V CB -1.189 30.684 31.823 0.083 0.000 0.648 471 V HN 0.552 nan 8.190 nan 0.000 0.447 472 A N 0.372 123.248 122.820 0.093 0.000 1.903 472 A HA -0.269 4.023 4.320 -0.047 0.000 0.219 472 A C 2.163 179.775 177.584 0.047 0.000 1.191 472 A CA 2.546 54.625 52.037 0.070 0.000 0.638 472 A CB -0.679 18.369 19.000 0.081 0.000 0.823 472 A HN 0.554 nan 8.150 nan 0.000 0.451 473 I N -0.865 119.725 120.570 0.034 0.000 2.113 473 I HA -0.293 3.849 4.170 -0.047 0.000 0.238 473 I C 2.452 178.597 176.117 0.046 0.000 1.070 473 I CA 1.875 63.177 61.300 0.004 0.000 1.332 473 I CB -0.504 37.466 38.000 -0.050 0.000 1.044 473 I HN 0.247 nan 8.210 nan 0.000 0.402 474 K N 0.361 120.823 120.400 0.103 0.000 2.097 474 K HA -0.274 4.018 4.320 -0.047 0.000 0.214 474 K C 2.163 178.919 176.600 0.260 0.000 1.052 474 K CA 2.065 58.486 56.287 0.223 0.000 0.932 474 K CB -0.279 32.334 32.500 0.189 0.000 0.716 474 K HN 0.324 nan 8.250 nan 0.000 0.455 475 M N 0.030 119.713 119.600 0.139 0.000 2.099 475 M HA -0.150 4.302 4.480 -0.047 0.000 0.262 475 M C 2.434 178.785 176.300 0.085 0.000 1.067 475 M CA 1.811 57.178 55.300 0.111 0.000 1.124 475 M CB -0.239 32.400 32.600 0.063 0.000 1.353 475 M HN 0.200 nan 8.290 nan 0.000 0.410 476 S N 0.354 116.079 115.700 0.042 0.000 2.368 476 S HA -0.151 4.291 4.470 -0.047 0.000 0.224 476 S C 1.885 176.467 174.600 -0.030 0.000 1.029 476 S CA 1.159 59.360 58.200 0.002 0.000 0.988 476 S CB -0.561 62.630 63.200 -0.015 0.000 0.838 476 S HN 0.402 nan 8.310 nan 0.000 0.462 477 K N 0.454 120.817 120.400 -0.063 0.000 2.063 477 K HA -0.150 4.142 4.320 -0.047 0.000 0.208 477 K C 1.531 177.963 176.600 -0.280 0.000 1.048 477 K CA 1.551 57.714 56.287 -0.207 0.000 0.928 477 K CB -0.299 32.010 32.500 -0.318 0.000 0.713 477 K HN 0.522 nan 8.250 nan 0.000 0.442 478 Y N 0.141 120.428 120.300 -0.023 0.000 2.523 478 Y HA 0.071 4.592 4.550 -0.047 0.000 0.279 478 Y C 0.302 176.176 175.900 -0.043 0.000 1.139 478 Y CA 0.381 58.464 58.100 -0.028 0.000 1.296 478 Y CB -0.081 38.367 38.460 -0.020 0.000 1.045 478 Y HN 0.270 nan 8.280 nan 0.000 0.538 479 N N 0.988 119.730 118.700 0.070 0.000 2.648 479 N HA -0.192 4.520 4.740 -0.047 0.000 0.265 479 N C -1.158 174.359 175.510 0.011 0.000 1.100 479 N CA 0.776 53.837 53.050 0.017 0.000 0.715 479 N CB -1.231 37.241 38.487 -0.025 0.000 0.881 479 N HN 0.520 nan 8.380 nan 0.000 0.548 480 I N -2.730 117.864 120.570 0.040 0.000 2.894 480 I HA 0.529 4.671 4.170 -0.047 0.000 0.302 480 I C 0.815 176.966 176.117 0.055 0.000 1.188 480 I CA -0.580 60.739 61.300 0.032 0.000 1.014 480 I CB 1.987 40.010 38.000 0.038 0.000 1.242 480 I HN 0.106 nan 8.210 nan 0.000 0.430 481 S N 1.505 117.266 115.700 0.102 0.000 2.524 481 S HA 0.540 4.982 4.470 -0.047 0.000 0.215 481 S C 0.629 175.255 174.600 0.043 0.000 0.986 481 S CA 0.194 58.464 58.200 0.117 0.000 0.911 481 S CB 0.242 63.544 63.200 0.170 0.000 0.805 481 S HN 1.205 nan 8.310 nan 0.000 0.501 482 G N 0.964 109.763 108.800 -0.002 0.000 2.759 482 G HA2 0.539 4.471 3.960 -0.047 0.000 0.297 482 G HA3 0.539 4.471 3.960 -0.047 0.000 0.297 482 G C -1.307 173.515 174.900 -0.130 0.000 1.434 482 G CA -0.357 44.572 45.100 -0.285 0.000 0.980 482 G HN 0.850 nan 8.290 nan 0.000 0.531 483 V N -0.530 119.311 119.914 -0.122 0.000 2.540 483 V HA 0.836 4.928 4.120 -0.047 0.000 0.302 483 V C -2.798 173.257 176.094 -0.066 0.000 1.035 483 V CA -2.919 59.342 62.300 -0.064 0.000 0.873 483 V CB 2.149 33.950 31.823 -0.036 0.000 0.992 483 V HN 0.487 nan 8.190 nan 0.000 0.428 484 P HA 0.289 nan 4.420 nan 0.000 0.271 484 P C -0.558 176.718 177.300 -0.040 0.000 1.216 484 P CA -0.026 63.051 63.100 -0.038 0.000 0.771 484 P CB 1.052 32.738 31.700 -0.022 0.000 0.864 485 V N 4.682 124.568 119.914 -0.047 0.000 2.383 485 V HA 0.308 4.400 4.120 -0.047 0.000 0.275 485 V C 0.567 176.617 176.094 -0.074 0.000 1.036 485 V CA -0.421 61.845 62.300 -0.058 0.000 0.889 485 V CB 1.204 32.992 31.823 -0.059 0.000 0.985 485 V HN 0.369 nan 8.190 nan 0.000 0.459 486 V N 1.683 121.541 119.914 -0.094 0.000 2.881 486 V HA 0.797 4.889 4.120 -0.047 0.000 0.316 486 V C -0.165 175.815 176.094 -0.190 0.000 1.070 486 V CA -0.832 61.412 62.300 -0.094 0.000 0.976 486 V CB 1.960 33.756 31.823 -0.046 0.000 1.038 486 V HN 0.804 nan 8.190 nan 0.000 0.446 487 D N 0.762 121.089 120.400 -0.121 0.000 2.469 487 D HA 0.187 4.799 4.640 -0.047 0.000 0.278 487 D C 0.498 176.761 176.300 -0.062 0.000 1.231 487 D CA -0.216 53.700 54.000 -0.140 0.000 1.075 487 D CB 0.270 41.069 40.800 -0.002 0.000 1.121 487 D HN 0.496 nan 8.370 nan 0.000 0.571 488 D N -1.726 118.668 120.400 -0.010 0.000 2.317 488 D HA -0.080 4.532 4.640 -0.047 0.000 0.211 488 D C 0.959 177.119 176.300 -0.233 0.000 0.966 488 D CA 0.809 54.749 54.000 -0.101 0.000 0.876 488 D CB -0.144 40.559 40.800 -0.162 0.000 0.927 488 D HN 0.403 nan 8.370 nan 0.000 0.519 489 Y N 0.094 120.397 120.300 0.005 0.000 2.457 489 Y HA 0.237 4.759 4.550 -0.047 0.000 0.263 489 Y C 0.519 176.420 175.900 0.001 0.000 1.164 489 Y CA -0.150 57.952 58.100 0.003 0.000 1.274 489 Y CB 0.302 38.762 38.460 -0.001 0.000 1.097 489 Y HN -0.265 nan 8.280 nan 0.000 0.523 490 R N 0.238 120.800 120.500 0.102 0.000 3.654 490 R HA -0.178 4.134 4.340 -0.047 0.000 0.302 490 R C -0.377 175.962 176.300 0.065 0.000 1.166 490 R CA 0.270 56.406 56.100 0.060 0.000 0.810 490 R CB -1.817 28.514 30.300 0.051 0.000 1.323 490 R HN 0.337 nan 8.270 nan 0.000 0.478 491 R N 0.336 120.880 120.500 0.074 0.000 2.490 491 R HA 0.370 4.682 4.340 -0.047 0.000 0.278 491 R C 0.302 176.607 176.300 0.008 0.000 1.069 491 R CA -0.489 55.638 56.100 0.045 0.000 1.080 491 R CB 1.165 31.492 30.300 0.045 0.000 1.030 491 R HN -0.135 nan 8.270 nan 0.000 0.491 492 V N 3.759 123.672 119.914 -0.002 0.000 2.406 492 V HA 0.052 4.144 4.120 -0.047 0.000 0.272 492 V C 0.977 177.052 176.094 -0.031 0.000 1.043 492 V CA -0.102 62.185 62.300 -0.022 0.000 0.915 492 V CB 1.395 33.205 31.823 -0.022 0.000 0.988 492 V HN 0.745 nan 8.190 nan 0.000 0.466 493 V N 1.833 121.720 119.914 -0.044 0.000 3.528 493 V HA 0.843 4.935 4.120 -0.047 0.000 0.294 493 V C 0.658 176.725 176.094 -0.045 0.000 1.404 493 V CA 0.670 62.944 62.300 -0.044 0.000 1.065 493 V CB -0.196 31.595 31.823 -0.053 0.000 0.904 493 V HN 1.081 nan 8.190 nan 0.000 0.435 494 G N -0.258 108.515 108.800 -0.046 0.000 2.345 494 G HA2 0.431 4.363 3.960 -0.047 0.000 0.285 494 G HA3 0.431 4.363 3.960 -0.047 0.000 0.285 494 G C -1.977 172.893 174.900 -0.049 0.000 1.297 494 G CA -0.074 44.999 45.100 -0.045 0.000 0.875 494 G HN 0.443 nan 8.290 nan 0.000 0.506 495 I N -0.157 120.381 120.570 -0.053 0.000 2.692 495 I HA 0.598 4.740 4.170 -0.047 0.000 0.293 495 I C -1.045 175.027 176.117 -0.076 0.000 1.200 495 I CA -1.140 60.117 61.300 -0.071 0.000 1.036 495 I CB 2.224 40.174 38.000 -0.082 0.000 1.258 495 I HN 0.497 nan 8.210 nan 0.000 0.421 496 V N 4.867 124.730 119.914 -0.084 0.000 2.350 496 V HA 0.519 4.611 4.120 -0.047 0.000 0.285 496 V C 0.242 176.265 176.094 -0.117 0.000 1.014 496 V CA -0.464 61.791 62.300 -0.074 0.000 0.831 496 V CB 0.897 32.699 31.823 -0.035 0.000 1.000 496 V HN 0.804 nan 8.190 nan 0.000 0.433 497 T N 0.475 114.949 114.554 -0.133 0.000 2.948 497 T HA 0.358 4.680 4.350 -0.047 0.000 0.285 497 T C 1.111 175.779 174.700 -0.053 0.000 1.019 497 T CA 0.024 62.030 62.100 -0.156 0.000 1.013 497 T CB 1.832 70.578 68.868 -0.203 0.000 1.117 497 T HN 0.394 nan 8.240 nan 0.000 0.533 498 S N -0.482 115.206 115.700 -0.019 0.000 2.453 498 S HA -0.068 4.374 4.470 -0.047 0.000 0.231 498 S C 1.697 176.312 174.600 0.024 0.000 1.005 498 S CA 1.053 59.262 58.200 0.015 0.000 0.949 498 S CB -0.690 62.526 63.200 0.027 0.000 0.774 498 S HN 0.785 nan 8.310 nan 0.000 0.510 499 E N 1.315 121.528 120.200 0.021 0.000 2.160 499 E HA -0.135 4.187 4.350 -0.047 0.000 0.195 499 E C 1.668 178.282 176.600 0.023 0.000 0.991 499 E CA 1.474 57.890 56.400 0.027 0.000 0.810 499 E CB -0.082 29.635 29.700 0.029 0.000 0.742 499 E HN 0.521 nan 8.360 nan 0.000 0.466 500 D N 0.190 120.597 120.400 0.012 0.000 2.117 500 D HA -0.131 4.481 4.640 -0.047 0.000 0.198 500 D C 1.838 178.151 176.300 0.021 0.000 0.982 500 D CA 0.730 54.736 54.000 0.008 0.000 0.828 500 D CB -0.057 40.739 40.800 -0.007 0.000 0.967 500 D HN 0.130 nan 8.370 nan 0.000 0.464 501 I N 1.485 122.076 120.570 0.035 0.000 2.264 501 I HA -0.198 3.944 4.170 -0.047 0.000 0.248 501 I C 2.335 178.514 176.117 0.103 0.000 1.111 501 I CA 0.987 62.329 61.300 0.069 0.000 1.382 501 I CB -1.125 36.924 38.000 0.083 0.000 1.060 501 I HN -0.130 nan 8.210 nan 0.000 0.418 502 S N 0.141 115.892 115.700 0.085 0.000 2.423 502 S HA -0.103 4.339 4.470 -0.047 0.000 0.231 502 S C 1.817 176.468 174.600 0.085 0.000 1.014 502 S CA 0.751 59.010 58.200 0.098 0.000 0.965 502 S CB -0.257 62.982 63.200 0.065 0.000 0.785 502 S HN 0.426 nan 8.310 nan 0.000 0.495 503 R N 0.362 120.891 120.500 0.049 0.000 2.325 503 R HA 0.279 4.591 4.340 -0.047 0.000 0.214 503 R C 1.208 177.507 176.300 -0.002 0.000 0.961 503 R CA 0.150 56.265 56.100 0.025 0.000 1.086 503 R CB -0.021 30.288 30.300 0.014 0.000 1.037 503 R HN 0.363 nan 8.270 nan 0.000 0.493 504 L N -1.607 119.605 121.223 -0.019 0.000 2.600 504 L HA 0.200 4.512 4.340 -0.047 0.000 0.213 504 L C 0.018 176.802 176.870 -0.144 0.000 1.045 504 L CA 0.205 54.977 54.840 -0.113 0.000 0.863 504 L CB 0.353 42.289 42.059 -0.204 0.000 1.189 504 L HN 0.075 nan 8.230 nan 0.000 0.484 505 F N 1.759 121.713 119.950 0.007 0.000 2.705 505 F HA 0.237 4.736 4.527 -0.047 0.000 0.355 505 F C 1.473 177.276 175.800 0.006 0.000 1.172 505 F CA -0.676 57.328 58.000 0.007 0.000 1.332 505 F CB -0.847 38.157 39.000 0.007 0.000 1.621 505 F HN -0.107 nan 8.300 nan 0.000 0.605 506 G N 0.000 108.884 108.800 0.141 0.000 5.446 506 G HA2 0.000 3.932 3.960 -0.047 0.000 0.244 506 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 506 G CA 0.000 45.153 45.100 0.088 0.000 0.502 506 G HN 0.000 nan 8.290 nan 0.000 0.925