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 3kpb_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 0.000 174.702 174.700 0.003 0.000 1.109 388 T CA 0.000 62.114 62.100 0.023 0.000 1.349 388 T CB 0.000 68.911 68.868 0.072 0.000 0.612 389 L N 2.446 123.674 121.223 0.007 0.000 2.365 389 L HA 0.572 4.912 4.340 -0.001 0.000 0.267 389 L C 1.863 178.744 176.870 0.017 0.000 1.033 389 L CA -1.354 53.485 54.840 -0.000 0.000 0.802 389 L CB 1.001 43.064 42.059 0.008 0.000 1.267 389 L HN 0.413 nan 8.230 nan 0.000 0.457 390 V N 0.888 120.812 119.914 0.017 0.000 2.324 390 V HA -0.310 3.809 4.120 -0.001 0.000 0.250 390 V C 2.455 178.559 176.094 0.017 0.000 1.060 390 V CA 2.447 64.762 62.300 0.025 0.000 1.042 390 V CB -0.959 30.879 31.823 0.024 0.000 0.650 390 V HN 0.959 nan 8.190 nan 0.000 0.450 391 K N 0.075 120.479 120.400 0.007 0.000 2.211 391 K HA -0.241 4.078 4.320 -0.001 0.000 0.204 391 K C 1.448 178.051 176.600 0.005 0.000 1.047 391 K CA 2.045 58.331 56.287 -0.002 0.000 0.935 391 K CB -0.486 32.010 32.500 -0.007 0.000 0.728 391 K HN 0.397 nan 8.250 nan 0.000 0.452 392 D N 1.496 121.904 120.400 0.014 0.000 2.312 392 D HA -0.067 4.572 4.640 -0.001 0.000 0.211 392 D C 1.842 178.150 176.300 0.013 0.000 0.964 392 D CA 1.142 55.151 54.000 0.014 0.000 0.877 392 D CB 0.044 40.857 40.800 0.022 0.000 0.924 392 D HN 0.630 nan 8.370 nan 0.000 0.515 393 I N -2.485 118.097 120.570 0.019 0.000 3.956 393 I HA 0.164 4.333 4.170 -0.001 0.000 0.333 393 I C 0.213 176.331 176.117 0.001 0.000 1.302 393 I CA -0.218 61.089 61.300 0.011 0.000 1.122 393 I CB 0.089 38.109 38.000 0.032 0.000 1.013 393 I HN -0.284 nan 8.210 nan 0.000 0.405 394 L N 1.862 123.085 121.223 -0.000 0.000 2.371 394 L HA 0.315 4.655 4.340 -0.001 0.000 0.272 394 L C 1.063 177.928 176.870 -0.008 0.000 1.124 394 L CA 0.012 54.848 54.840 -0.007 0.000 0.816 394 L CB 1.411 43.463 42.059 -0.011 0.000 1.129 394 L HN 0.386 nan 8.230 nan 0.000 0.448 395 S N 0.106 115.801 115.700 -0.009 0.000 2.817 395 S HA 0.213 4.682 4.470 -0.001 0.000 0.262 395 S C -0.155 174.441 174.600 -0.008 0.000 1.051 395 S CA -0.574 57.620 58.200 -0.009 0.000 1.185 395 S CB 0.319 63.513 63.200 -0.010 0.000 1.152 395 S HN 0.703 nan 8.310 nan 0.000 0.653 396 K N 0.815 121.210 120.400 -0.009 0.000 2.556 396 K HA 0.718 5.037 4.320 -0.001 0.000 0.274 396 K C -3.389 173.202 176.600 -0.015 0.000 0.966 396 K CA -1.702 54.579 56.287 -0.010 0.000 0.865 396 K CB 0.308 32.804 32.500 -0.007 0.000 1.444 396 K HN -0.098 nan 8.250 nan 0.000 0.433 397 P HA 0.198 nan 4.420 nan 0.000 0.271 397 P C -2.441 174.839 177.300 -0.034 0.000 1.218 397 P CA -0.868 62.217 63.100 -0.025 0.000 0.780 397 P CB -0.103 31.582 31.700 -0.026 0.000 0.901 398 P HA 0.324 nan 4.420 nan 0.000 0.281 398 P C -0.179 177.078 177.300 -0.072 0.000 1.249 398 P CA -0.396 62.677 63.100 -0.045 0.000 0.810 398 P CB 0.923 32.602 31.700 -0.035 0.000 1.008 399 I N 1.888 122.401 120.570 -0.094 0.000 2.416 399 I HA 0.210 4.379 4.170 -0.001 0.000 0.288 399 I C 1.241 177.295 176.117 -0.105 0.000 1.051 399 I CA 0.558 61.769 61.300 -0.148 0.000 1.375 399 I CB 0.651 38.509 38.000 -0.237 0.000 1.407 399 I HN 0.454 nan 8.210 nan 0.000 0.516 400 T N 2.859 117.341 114.554 -0.121 0.000 2.887 400 T HA 0.936 5.285 4.350 -0.001 0.000 0.292 400 T C -0.711 173.889 174.700 -0.168 0.000 1.087 400 T CA -0.839 61.191 62.100 -0.117 0.000 1.009 400 T CB 2.156 70.957 68.868 -0.112 0.000 1.203 400 T HN 0.714 nan 8.240 nan 0.000 0.518 401 A N 0.437 123.146 122.820 -0.185 0.000 2.593 401 A HA 0.746 5.065 4.320 -0.001 0.000 0.290 401 A C -1.123 176.296 177.584 -0.275 0.000 1.126 401 A CA -0.950 50.943 52.037 -0.241 0.000 0.695 401 A CB 0.965 19.906 19.000 -0.098 0.000 1.290 401 A HN 0.949 nan 8.150 nan 0.000 0.414 402 H N 0.649 119.717 119.070 -0.004 0.000 2.488 402 H HA 0.360 4.916 4.556 -0.001 0.000 0.347 402 H C 1.409 176.736 175.328 -0.001 0.000 1.174 402 H CA 0.329 56.374 56.048 -0.005 0.000 1.307 402 H CB 1.678 31.432 29.762 -0.013 0.000 1.517 402 H HN 0.754 nan 8.280 nan 0.000 0.554 403 S N 0.286 116.069 115.700 0.138 0.000 2.522 403 S HA -0.130 4.339 4.470 -0.001 0.000 0.227 403 S C 1.012 175.644 174.600 0.054 0.000 0.986 403 S CA 0.716 58.959 58.200 0.072 0.000 0.929 403 S CB -0.529 62.704 63.200 0.055 0.000 0.769 403 S HN 0.761 nan 8.310 nan 0.000 0.529 404 N N 1.778 120.515 118.700 0.061 0.000 2.467 404 N HA 0.080 4.819 4.740 -0.001 0.000 0.184 404 N C 0.911 176.442 175.510 0.034 0.000 1.106 404 N CA -0.015 53.056 53.050 0.035 0.000 0.892 404 N CB -0.577 37.920 38.487 0.017 0.000 0.969 404 N HN 0.703 nan 8.380 nan 0.000 0.454 405 I N 0.005 120.603 120.570 0.045 0.000 2.779 405 I HA 0.163 4.332 4.170 -0.001 0.000 0.285 405 I C 0.640 176.770 176.117 0.021 0.000 1.134 405 I CA -1.009 60.312 61.300 0.034 0.000 1.398 405 I CB 0.905 38.928 38.000 0.039 0.000 1.404 405 I HN -0.019 nan 8.210 nan 0.000 0.587 406 S N 5.002 120.711 115.700 0.015 0.000 2.600 406 S HA 0.193 4.662 4.470 -0.001 0.000 0.265 406 S C 1.112 175.715 174.600 0.005 0.000 1.325 406 S CA -0.162 58.043 58.200 0.007 0.000 1.002 406 S CB 1.145 64.347 63.200 0.004 0.000 0.921 406 S HN 0.855 nan 8.310 nan 0.000 0.554 407 I N -0.825 119.744 120.570 -0.002 0.000 2.394 407 I HA -0.071 4.099 4.170 -0.001 0.000 0.251 407 I C 2.244 178.357 176.117 -0.007 0.000 1.136 407 I CA 1.559 62.855 61.300 -0.007 0.000 1.425 407 I CB -0.440 37.550 38.000 -0.017 0.000 1.079 407 I HN 0.700 nan 8.210 nan 0.000 0.425 408 M N 2.067 121.663 119.600 -0.006 0.000 2.080 408 M HA -0.218 4.261 4.480 -0.001 0.000 0.260 408 M C 2.104 178.405 176.300 0.001 0.000 1.068 408 M CA 2.058 57.355 55.300 -0.005 0.000 1.109 408 M CB -0.606 31.991 32.600 -0.005 0.000 1.342 408 M HN 0.294 nan 8.290 nan 0.000 0.405 409 E N 0.014 120.218 120.200 0.006 0.000 2.077 409 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 409 E C 2.051 178.661 176.600 0.017 0.000 0.989 409 E CA 1.263 57.671 56.400 0.013 0.000 0.800 409 E CB -0.427 29.283 29.700 0.017 0.000 0.746 409 E HN 0.704 nan 8.360 nan 0.000 0.452 410 A N 1.609 124.437 122.820 0.014 0.000 1.902 410 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 410 A C 2.427 180.021 177.584 0.016 0.000 1.181 410 A CA 1.640 53.686 52.037 0.015 0.000 0.623 410 A CB -0.673 18.333 19.000 0.010 0.000 0.818 410 A HN 0.291 nan 8.150 nan 0.000 0.443 411 A N -0.094 122.730 122.820 0.007 0.000 1.908 411 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 411 A C 2.110 179.699 177.584 0.009 0.000 1.181 411 A CA 1.910 53.949 52.037 0.003 0.000 0.627 411 A CB -0.482 18.514 19.000 -0.007 0.000 0.818 411 A HN 0.548 nan 8.150 nan 0.000 0.445 412 K N -0.539 119.867 120.400 0.009 0.000 2.103 412 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 412 K C 1.805 178.420 176.600 0.024 0.000 1.048 412 K CA 1.551 57.842 56.287 0.007 0.000 0.930 412 K CB -0.397 32.106 32.500 0.005 0.000 0.716 412 K HN 0.572 nan 8.250 nan 0.000 0.444 413 I N 1.206 121.812 120.570 0.059 0.000 2.179 413 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 413 I C 2.213 178.420 176.117 0.151 0.000 1.088 413 I CA 1.243 62.628 61.300 0.142 0.000 1.357 413 I CB -0.355 37.711 38.000 0.110 0.000 1.051 413 I HN 0.119 nan 8.210 nan 0.000 0.409 414 L N 0.084 121.354 121.223 0.077 0.000 2.012 414 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 414 L C 2.554 179.451 176.870 0.046 0.000 1.073 414 L CA 1.493 56.368 54.840 0.059 0.000 0.748 414 L CB -0.544 41.530 42.059 0.024 0.000 0.891 414 L HN 0.205 nan 8.230 nan 0.000 0.431 415 I N -0.289 120.292 120.570 0.017 0.000 2.353 415 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 415 I C 2.569 178.662 176.117 -0.040 0.000 1.119 415 I CA 1.291 62.587 61.300 -0.007 0.000 1.417 415 I CB -0.412 37.581 38.000 -0.013 0.000 1.078 415 I HN 0.134 nan 8.210 nan 0.000 0.421 416 K N -0.189 120.159 120.400 -0.087 0.000 2.057 416 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 416 K C 1.765 178.159 176.600 -0.343 0.000 1.049 416 K CA 1.446 57.587 56.287 -0.243 0.000 0.931 416 K CB -0.053 32.234 32.500 -0.355 0.000 0.714 416 K HN 0.405 nan 8.250 nan 0.000 0.440 417 H N -0.268 118.803 119.070 0.002 0.000 2.551 417 H HA 0.060 4.616 4.556 0.000 0.000 0.271 417 H C -0.028 175.306 175.328 0.009 0.000 0.984 417 H CA 0.156 56.208 56.048 0.005 0.000 1.164 417 H CB -0.078 29.687 29.762 0.005 0.000 1.437 417 H HN 0.398 nan 8.280 nan 0.000 0.550 418 N N 1.239 119.980 118.700 0.069 0.000 2.705 418 N HA -0.176 4.564 4.740 -0.001 0.000 0.255 418 N C -0.564 174.987 175.510 0.069 0.000 1.008 418 N CA 0.291 53.372 53.050 0.051 0.000 0.742 418 N CB -1.164 37.343 38.487 0.034 0.000 0.906 418 N HN 0.476 nan 8.380 nan 0.000 0.541 419 I N -2.788 117.829 120.570 0.078 0.000 2.689 419 I HA 0.439 4.609 4.170 -0.001 0.000 0.299 419 I C 0.441 176.574 176.117 0.027 0.000 1.059 419 I CA -0.991 60.355 61.300 0.076 0.000 1.055 419 I CB 1.820 39.877 38.000 0.094 0.000 1.243 419 I HN -0.161 nan 8.210 nan 0.000 0.425 420 N N 1.148 119.833 118.700 -0.023 0.000 2.204 420 N HA 0.224 4.964 4.740 -0.001 0.000 0.219 420 N C -1.138 174.102 175.510 -0.450 0.000 1.151 420 N CA -0.186 52.739 53.050 -0.207 0.000 0.867 420 N CB 0.115 38.445 38.487 -0.262 0.000 1.043 420 N HN 0.724 nan 8.380 nan 0.000 0.516 421 H N -0.489 118.601 119.070 0.033 0.000 2.744 421 H HA 0.457 5.013 4.556 -0.001 0.000 0.339 421 H C -1.405 173.931 175.328 0.013 0.000 1.004 421 H CA -0.666 55.398 56.048 0.026 0.000 1.257 421 H CB 1.739 31.513 29.762 0.020 0.000 1.552 421 H HN -0.073 nan 8.280 nan 0.000 0.522 422 L N 5.335 126.618 121.223 0.100 0.000 2.401 422 L HA 0.494 4.833 4.340 -0.001 0.000 0.263 422 L C -2.852 174.040 176.870 0.037 0.000 1.004 422 L CA -2.197 52.670 54.840 0.047 0.000 0.881 422 L CB 1.044 43.116 42.059 0.023 0.000 1.219 422 L HN 0.359 nan 8.230 nan 0.000 0.441 423 P HA 0.137 nan 4.420 nan 0.000 0.268 423 P C -0.786 176.510 177.300 -0.008 0.000 1.204 423 P CA 0.124 63.231 63.100 0.012 0.000 0.768 423 P CB 0.389 32.089 31.700 -0.000 0.000 0.842 424 I N 4.191 124.764 120.570 0.005 0.000 2.359 424 I HA 0.333 4.502 4.170 -0.001 0.000 0.294 424 I C 0.543 176.671 176.117 0.019 0.000 0.987 424 I CA -0.669 60.633 61.300 0.003 0.000 1.225 424 I CB 1.057 39.071 38.000 0.023 0.000 1.366 424 I HN 0.144 nan 8.210 nan 0.000 0.466 425 V N 2.597 122.524 119.914 0.021 0.000 3.040 425 V HA 0.718 4.837 4.120 -0.001 0.000 0.312 425 V C -0.474 175.733 176.094 0.188 0.000 1.115 425 V CA -0.920 61.421 62.300 0.069 0.000 0.998 425 V CB 2.109 33.950 31.823 0.031 0.000 1.042 425 V HN 0.728 nan 8.190 nan 0.000 0.433 426 D N 1.282 121.776 120.400 0.156 0.000 2.440 426 D HA 0.151 4.790 4.640 -0.001 0.000 0.269 426 D C 1.030 177.386 176.300 0.092 0.000 1.249 426 D CA 0.202 54.275 54.000 0.122 0.000 1.055 426 D CB 0.289 41.136 40.800 0.077 0.000 1.104 426 D HN 0.770 nan 8.370 nan 0.000 0.561 427 E N -0.838 119.264 120.200 -0.163 0.000 2.478 427 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 427 E C 0.666 177.095 176.600 -0.286 0.000 1.046 427 E CA 0.802 57.047 56.400 -0.259 0.000 0.870 427 E CB -0.488 28.974 29.700 -0.397 0.000 0.818 427 E HN 0.521 nan 8.360 nan 0.000 0.527 428 H N 0.315 119.416 119.070 0.051 0.000 2.551 428 H HA 0.235 4.791 4.556 -0.001 0.000 0.271 428 H C 1.212 176.573 175.328 0.055 0.000 0.984 428 H CA 0.566 56.639 56.048 0.042 0.000 1.164 428 H CB 0.819 30.597 29.762 0.027 0.000 1.437 428 H HN 0.419 nan 8.280 nan 0.000 0.550 429 G N 1.652 110.535 108.800 0.139 0.000 2.143 429 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.248 429 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.248 429 G C 0.130 175.087 174.900 0.095 0.000 0.991 429 G CA 0.008 45.168 45.100 0.101 0.000 0.689 429 G HN 0.325 nan 8.290 nan 0.000 0.522 430 K N -0.290 120.186 120.400 0.126 0.000 2.205 430 K HA 0.515 4.834 4.320 -0.001 0.000 0.279 430 K C 0.362 177.010 176.600 0.079 0.000 1.027 430 K CA -0.952 55.397 56.287 0.104 0.000 0.932 430 K CB 1.596 34.171 32.500 0.125 0.000 1.032 430 K HN 0.135 nan 8.250 nan 0.000 0.466 431 L N 4.364 125.620 121.223 0.055 0.000 2.477 431 L HA -0.052 4.287 4.340 -0.001 0.000 0.272 431 L C 0.585 177.482 176.870 0.044 0.000 1.157 431 L CA 0.514 55.378 54.840 0.040 0.000 0.889 431 L CB 0.826 42.900 42.059 0.025 0.000 1.158 431 L HN 0.615 nan 8.230 nan 0.000 0.473 432 V N 1.990 121.930 119.914 0.044 0.000 3.604 432 V HA 0.796 4.916 4.120 -0.001 0.000 0.277 432 V C 0.630 176.743 176.094 0.032 0.000 1.399 432 V CA 0.550 62.875 62.300 0.042 0.000 1.034 432 V CB -0.292 31.561 31.823 0.051 0.000 0.824 432 V HN 0.949 nan 8.190 nan 0.000 0.439 433 G N -0.447 108.371 108.800 0.029 0.000 2.342 433 G HA2 0.581 4.540 3.960 -0.001 0.000 0.297 433 G HA3 0.581 4.540 3.960 -0.001 0.000 0.297 433 G C -2.140 172.777 174.900 0.028 0.000 1.313 433 G CA -0.101 45.015 45.100 0.027 0.000 0.830 433 G HN 0.329 nan 8.290 nan 0.000 0.506 434 I N -0.429 120.163 120.570 0.035 0.000 2.769 434 I HA 0.663 4.833 4.170 -0.001 0.000 0.298 434 I C -1.296 174.854 176.117 0.056 0.000 1.128 434 I CA -1.308 60.020 61.300 0.047 0.000 1.031 434 I CB 1.966 40.001 38.000 0.058 0.000 1.235 434 I HN 0.367 nan 8.210 nan 0.000 0.423 435 I N 5.160 125.764 120.570 0.056 0.000 2.465 435 I HA 0.427 4.596 4.170 -0.001 0.000 0.291 435 I C 0.083 176.228 176.117 0.046 0.000 1.014 435 I CA -0.230 61.100 61.300 0.051 0.000 1.093 435 I CB 1.883 39.902 38.000 0.032 0.000 1.267 435 I HN 0.651 nan 8.210 nan 0.000 0.431 436 T N 0.504 115.088 114.554 0.050 0.000 2.883 436 T HA 0.311 4.660 4.350 -0.001 0.000 0.284 436 T C 1.170 175.892 174.700 0.038 0.000 1.041 436 T CA -0.017 62.083 62.100 0.001 0.000 1.007 436 T CB 1.518 70.377 68.868 -0.016 0.000 1.220 436 T HN 0.552 nan 8.240 nan 0.000 0.552 437 S N -0.496 115.217 115.700 0.022 0.000 2.419 437 S HA -0.156 4.313 4.470 -0.001 0.000 0.235 437 S C 1.662 176.312 174.600 0.083 0.000 1.019 437 S CA 0.634 58.858 58.200 0.039 0.000 0.982 437 S CB -1.105 62.113 63.200 0.030 0.000 0.789 437 S HN 0.756 nan 8.310 nan 0.000 0.490 438 W N 2.945 124.223 121.300 -0.036 0.000 2.335 438 W HA -0.172 4.487 4.660 -0.002 0.000 0.311 438 W C 0.987 177.499 176.519 -0.012 0.000 1.213 438 W CA 1.857 59.191 57.345 -0.019 0.000 1.274 438 W CB -0.349 29.103 29.460 -0.013 0.000 1.148 438 W HN 0.366 nan 8.180 nan 0.000 0.498 439 D N 0.452 120.895 120.400 0.072 0.000 2.178 439 D HA -0.181 4.458 4.640 -0.001 0.000 0.202 439 D C 2.110 178.356 176.300 -0.090 0.000 0.974 439 D CA 1.245 55.233 54.000 -0.020 0.000 0.841 439 D CB -0.252 40.582 40.800 0.057 0.000 0.953 439 D HN 0.166 nan 8.370 nan 0.000 0.478 440 I N 1.624 122.152 120.570 -0.070 0.000 2.179 440 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 440 I C 2.626 178.662 176.117 -0.136 0.000 1.088 440 I CA 0.647 61.901 61.300 -0.077 0.000 1.357 440 I CB -1.336 36.637 38.000 -0.046 0.000 1.051 440 I HN -0.118 nan 8.210 nan 0.000 0.409 441 A N 0.764 123.457 122.820 -0.210 0.000 1.902 441 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 441 A C 2.463 179.841 177.584 -0.343 0.000 1.181 441 A CA 1.944 53.806 52.037 -0.291 0.000 0.623 441 A CB -0.571 18.183 19.000 -0.410 0.000 0.818 441 A HN 0.379 nan 8.150 nan 0.000 0.443 442 K N -0.397 119.745 120.400 -0.429 0.000 2.057 442 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 442 K C 2.159 178.654 176.600 -0.175 0.000 1.049 442 K CA 1.182 57.268 56.287 -0.335 0.000 0.931 442 K CB -0.324 31.988 32.500 -0.313 0.000 0.714 442 K HN 0.370 nan 8.250 nan 0.000 0.440 443 A N 0.980 123.720 122.820 -0.134 0.000 1.902 443 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 443 A C 2.033 179.570 177.584 -0.078 0.000 1.181 443 A CA 1.384 53.372 52.037 -0.081 0.000 0.623 443 A CB -0.605 18.360 19.000 -0.058 0.000 0.818 443 A HN 0.373 nan 8.150 nan 0.000 0.443 444 L N -0.342 120.825 121.223 -0.094 0.000 2.056 444 L HA -0.002 4.337 4.340 -0.001 0.000 0.207 444 L C 2.685 179.508 176.870 -0.079 0.000 1.078 444 L CA 2.088 56.880 54.840 -0.079 0.000 0.749 444 L CB -0.745 41.265 42.059 -0.082 0.000 0.901 444 L HN 0.332 nan 8.230 nan 0.000 0.433 445 A N -1.173 121.583 122.820 -0.106 0.000 1.940 445 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 445 A C 2.083 179.627 177.584 -0.067 0.000 1.176 445 A CA 1.881 53.862 52.037 -0.094 0.000 0.631 445 A CB -0.480 18.443 19.000 -0.128 0.000 0.814 445 A HN 0.685 nan 8.150 nan 0.000 0.446 446 Q N -1.481 118.280 119.800 -0.065 0.000 2.280 446 Q HA 0.094 4.433 4.340 -0.001 0.000 0.201 446 Q C 0.017 175.997 176.000 -0.034 0.000 0.890 446 Q CA -0.002 55.775 55.803 -0.044 0.000 0.947 446 Q CB 0.254 28.967 28.738 -0.041 0.000 1.081 446 Q HN 0.632 nan 8.270 nan 0.000 0.502 447 N N 1.943 120.620 118.700 -0.038 0.000 2.714 447 N HA -0.158 4.582 4.740 -0.001 0.000 0.252 447 N C -1.325 174.170 175.510 -0.024 0.000 1.014 447 N CA 0.640 53.672 53.050 -0.029 0.000 0.735 447 N CB -0.307 38.166 38.487 -0.023 0.000 0.924 447 N HN 0.084 nan 8.380 nan 0.000 0.540 448 K N 0.560 120.944 120.400 -0.027 0.000 2.098 448 K HA 0.231 4.550 4.320 -0.001 0.000 0.261 448 K C 1.025 177.614 176.600 -0.018 0.000 0.987 448 K CA -0.445 55.830 56.287 -0.020 0.000 0.916 448 K CB 1.032 33.520 32.500 -0.020 0.000 1.039 448 K HN 0.256 nan 8.250 nan 0.000 0.455 449 K N 0.037 120.430 120.400 -0.011 0.000 2.313 449 K HA 0.038 4.357 4.320 -0.001 0.000 0.197 449 K C 0.829 177.426 176.600 -0.005 0.000 1.061 449 K CA 0.407 56.689 56.287 -0.008 0.000 0.980 449 K CB 0.629 33.125 32.500 -0.006 0.000 0.888 449 K HN 0.521 nan 8.250 nan 0.000 0.502 450 T N -0.355 114.198 114.554 -0.001 0.000 2.916 450 T HA 0.263 4.612 4.350 -0.001 0.000 0.292 450 T C 0.899 175.603 174.700 0.006 0.000 1.055 450 T CA -0.817 61.285 62.100 0.004 0.000 1.009 450 T CB 0.936 69.809 68.868 0.008 0.000 1.118 450 T HN -0.184 nan 8.240 nan 0.000 0.497 451 I N 1.952 122.529 120.570 0.012 0.000 2.208 451 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 451 I C 2.534 178.663 176.117 0.019 0.000 1.097 451 I CA 1.375 62.685 61.300 0.016 0.000 1.363 451 I CB -0.973 37.040 38.000 0.022 0.000 1.051 451 I HN 0.759 nan 8.210 nan 0.000 0.413 452 E N 0.862 121.075 120.200 0.021 0.000 2.114 452 E HA -0.258 4.091 4.350 -0.001 0.000 0.199 452 E C 2.008 178.618 176.600 0.017 0.000 1.008 452 E CA 1.485 57.898 56.400 0.021 0.000 0.810 452 E CB -0.110 29.601 29.700 0.018 0.000 0.739 452 E HN 0.605 nan 8.360 nan 0.000 0.456 453 E N -0.687 119.520 120.200 0.012 0.000 2.274 453 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 453 E C 1.633 178.239 176.600 0.010 0.000 0.996 453 E CA 0.423 56.828 56.400 0.009 0.000 0.840 453 E CB 0.182 29.884 29.700 0.003 0.000 0.772 453 E HN 0.119 nan 8.360 nan 0.000 0.491 454 I N 0.240 120.816 120.570 0.011 0.000 4.456 454 I HA 0.060 4.229 4.170 -0.001 0.000 0.329 454 I C 0.432 176.565 176.117 0.028 0.000 1.313 454 I CA -0.172 61.136 61.300 0.013 0.000 1.205 454 I CB 0.496 38.494 38.000 -0.004 0.000 1.179 454 I HN -0.046 nan 8.210 nan 0.000 0.419 455 M N 0.530 120.147 119.600 0.029 0.000 2.249 455 M HA 0.193 4.672 4.480 -0.001 0.000 0.340 455 M C -0.048 176.277 176.300 0.041 0.000 1.166 455 M CA 0.564 55.886 55.300 0.037 0.000 1.115 455 M CB -0.342 32.278 32.600 0.033 0.000 1.606 455 M HN -0.026 nan 8.290 nan 0.000 0.448 456 T N 3.682 118.266 114.554 0.050 0.000 2.769 456 T HA 0.196 4.545 4.350 -0.001 0.000 0.293 456 T C 1.093 175.810 174.700 0.028 0.000 0.931 456 T CA -0.250 61.876 62.100 0.043 0.000 1.139 456 T CB 0.457 69.355 68.868 0.049 0.000 0.881 456 T HN 0.676 nan 8.240 nan 0.000 0.532 457 R N 2.259 122.772 120.500 0.022 0.000 2.173 457 R HA 0.073 4.412 4.340 -0.001 0.000 0.208 457 R C 0.191 176.494 176.300 0.005 0.000 1.035 457 R CA 0.300 56.410 56.100 0.016 0.000 1.004 457 R CB 0.219 30.529 30.300 0.018 0.000 0.917 457 R HN 0.424 nan 8.270 nan 0.000 0.462 458 N N 1.504 120.202 118.700 -0.004 0.000 2.602 458 N HA 0.114 4.853 4.740 -0.001 0.000 0.238 458 N C -1.004 174.476 175.510 -0.049 0.000 1.084 458 N CA 0.097 53.132 53.050 -0.025 0.000 0.952 458 N CB 1.511 39.983 38.487 -0.026 0.000 1.244 458 N HN -0.134 nan 8.380 nan 0.000 0.512 459 V N 2.947 122.833 119.914 -0.046 0.000 2.439 459 V HA 0.360 4.479 4.120 -0.001 0.000 0.282 459 V C 0.853 176.888 176.094 -0.100 0.000 1.039 459 V CA -0.824 61.442 62.300 -0.056 0.000 0.913 459 V CB 1.208 33.017 31.823 -0.023 0.000 0.983 459 V HN 0.386 nan 8.190 nan 0.000 0.460 460 I N 5.453 125.931 120.570 -0.152 0.000 2.452 460 I HA 0.321 4.491 4.170 -0.001 0.000 0.287 460 I C 0.821 176.885 176.117 -0.088 0.000 1.079 460 I CA 0.688 61.872 61.300 -0.193 0.000 1.387 460 I CB 0.872 38.669 38.000 -0.339 0.000 1.404 460 I HN 0.872 nan 8.210 nan 0.000 0.522 461 T N 2.925 117.447 114.554 -0.054 0.000 2.888 461 T HA 0.913 5.262 4.350 -0.001 0.000 0.288 461 T C -0.559 174.149 174.700 0.012 0.000 1.063 461 T CA -0.985 61.104 62.100 -0.018 0.000 1.010 461 T CB 2.004 70.867 68.868 -0.008 0.000 1.214 461 T HN 0.580 nan 8.240 nan 0.000 0.533 462 A N 0.552 123.386 122.820 0.023 0.000 2.401 462 A HA 0.663 4.982 4.320 -0.001 0.000 0.310 462 A C -0.674 176.951 177.584 0.068 0.000 1.075 462 A CA -0.811 51.263 52.037 0.062 0.000 0.746 462 A CB 1.019 20.054 19.000 0.058 0.000 1.277 462 A HN 1.015 nan 8.150 nan 0.000 0.425 463 H N 1.091 120.168 119.070 0.013 0.000 2.525 463 H HA 0.134 4.689 4.556 -0.001 0.000 0.339 463 H C 1.182 176.507 175.328 -0.005 0.000 1.109 463 H CA 0.723 56.768 56.048 -0.004 0.000 1.352 463 H CB 1.391 31.149 29.762 -0.008 0.000 1.461 463 H HN 0.941 nan 8.280 nan 0.000 0.533 464 E N 2.351 122.355 120.200 -0.327 0.000 2.209 464 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 464 E C 0.025 176.652 176.600 0.044 0.000 0.993 464 E CA 1.453 57.776 56.400 -0.129 0.000 0.819 464 E CB 0.166 29.752 29.700 -0.190 0.000 0.745 464 E HN 0.484 nan 8.360 nan 0.000 0.477 465 D N 0.844 121.412 120.400 0.281 0.000 2.339 465 D HA 0.096 4.735 4.640 -0.001 0.000 0.217 465 D C -0.236 176.144 176.300 0.133 0.000 1.050 465 D CA 0.124 54.253 54.000 0.215 0.000 0.856 465 D CB 0.119 41.057 40.800 0.230 0.000 0.922 465 D HN 0.273 nan 8.370 nan 0.000 0.518 466 E N 1.307 121.598 120.200 0.153 0.000 2.373 466 E HA 0.143 4.492 4.350 -0.001 0.000 0.267 466 E C -2.353 174.212 176.600 -0.058 0.000 1.032 466 E CA -1.902 54.538 56.400 0.066 0.000 0.889 466 E CB 0.871 30.658 29.700 0.146 0.000 0.984 466 E HN -0.093 nan 8.360 nan 0.000 0.425 467 P HA -0.125 nan 4.420 nan 0.000 0.262 467 P C 0.694 177.811 177.300 -0.306 0.000 1.182 467 P CA 0.280 63.175 63.100 -0.343 0.000 0.761 467 P CB 0.611 31.927 31.700 -0.640 0.000 0.795 468 V N 3.492 123.311 119.914 -0.157 0.000 2.568 468 V HA -0.236 3.883 4.120 -0.001 0.000 0.253 468 V C 1.412 177.419 176.094 -0.144 0.000 1.072 468 V CA 2.042 64.297 62.300 -0.075 0.000 1.084 468 V CB -0.733 31.118 31.823 0.047 0.000 0.676 468 V HN 0.531 nan 8.190 nan 0.000 0.469 469 D N -1.127 119.120 120.400 -0.254 0.000 2.309 469 D HA -0.144 4.495 4.640 -0.001 0.000 0.212 469 D C 1.770 178.051 176.300 -0.033 0.000 0.968 469 D CA 1.265 55.122 54.000 -0.238 0.000 0.882 469 D CB -0.235 40.429 40.800 -0.227 0.000 0.918 469 D HN 0.701 nan 8.370 nan 0.000 0.503 470 H N -0.512 118.519 119.070 -0.066 0.000 2.495 470 H HA -0.020 4.535 4.556 -0.001 0.000 0.287 470 H C 2.190 177.511 175.328 -0.011 0.000 1.033 470 H CA -0.018 56.011 56.048 -0.031 0.000 1.307 470 H CB 0.580 30.336 29.762 -0.009 0.000 1.401 470 H HN -0.034 nan 8.280 nan 0.000 0.555 471 V N 1.093 121.070 119.914 0.105 0.000 2.261 471 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 471 V C 2.698 178.825 176.094 0.055 0.000 1.047 471 V CA 1.769 64.112 62.300 0.072 0.000 1.015 471 V CB -0.825 31.031 31.823 0.056 0.000 0.642 471 V HN 0.534 nan 8.190 nan 0.000 0.446 472 A N -0.197 122.640 122.820 0.029 0.000 1.902 472 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 472 A C 2.172 179.766 177.584 0.017 0.000 1.181 472 A CA 1.951 54.000 52.037 0.019 0.000 0.623 472 A CB -0.584 18.406 19.000 -0.016 0.000 0.818 472 A HN 0.521 nan 8.150 nan 0.000 0.443 473 I N -0.477 120.103 120.570 0.017 0.000 2.179 473 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 473 I C 2.470 178.593 176.117 0.010 0.000 1.088 473 I CA 1.721 63.021 61.300 0.000 0.000 1.357 473 I CB -0.258 37.739 38.000 -0.004 0.000 1.051 473 I HN 0.270 nan 8.210 nan 0.000 0.409 474 K N 0.346 120.789 120.400 0.071 0.000 2.032 474 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 474 K C 2.170 178.882 176.600 0.187 0.000 1.048 474 K CA 1.562 57.958 56.287 0.180 0.000 0.927 474 K CB -0.204 32.404 32.500 0.180 0.000 0.712 474 K HN 0.258 nan 8.250 nan 0.000 0.441 475 M N 0.402 120.062 119.600 0.101 0.000 2.080 475 M HA -0.189 4.290 4.480 -0.001 0.000 0.260 475 M C 2.291 178.620 176.300 0.049 0.000 1.068 475 M CA 1.558 56.904 55.300 0.077 0.000 1.109 475 M CB -0.267 32.361 32.600 0.047 0.000 1.342 475 M HN 0.047 nan 8.290 nan 0.000 0.405 476 S N 0.197 115.904 115.700 0.012 0.000 2.355 476 S HA -0.151 4.318 4.470 -0.001 0.000 0.222 476 S C 1.841 176.399 174.600 -0.069 0.000 1.031 476 S CA 1.332 59.518 58.200 -0.022 0.000 0.993 476 S CB -0.302 62.879 63.200 -0.032 0.000 0.859 476 S HN 0.379 nan 8.310 nan 0.000 0.453 477 K N -0.026 120.293 120.400 -0.136 0.000 2.057 477 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 477 K C 0.960 177.320 176.600 -0.400 0.000 1.049 477 K CA 1.379 57.465 56.287 -0.336 0.000 0.931 477 K CB -0.127 32.041 32.500 -0.554 0.000 0.714 477 K HN 0.397 nan 8.250 nan 0.000 0.440 478 Y N -0.060 120.229 120.300 -0.019 0.000 2.467 478 Y HA 0.185 4.734 4.550 -0.002 0.000 0.250 478 Y C 0.071 175.956 175.900 -0.025 0.000 1.155 478 Y CA -0.316 57.772 58.100 -0.020 0.000 1.249 478 Y CB 0.223 38.674 38.460 -0.015 0.000 1.146 478 Y HN 0.167 nan 8.280 nan 0.000 0.524 479 N N 1.479 120.224 118.700 0.074 0.000 2.714 479 N HA -0.206 4.533 4.740 -0.001 0.000 0.253 479 N C -0.853 174.686 175.510 0.048 0.000 1.024 479 N CA 0.869 53.940 53.050 0.035 0.000 0.726 479 N CB -1.356 37.130 38.487 -0.002 0.000 0.908 479 N HN 0.605 nan 8.380 nan 0.000 0.542 480 I N -3.714 116.903 120.570 0.078 0.000 2.846 480 I HA 0.621 4.790 4.170 -0.001 0.000 0.307 480 I C 0.891 177.051 176.117 0.072 0.000 1.053 480 I CA -0.509 60.838 61.300 0.079 0.000 1.050 480 I CB 2.203 40.252 38.000 0.081 0.000 1.239 480 I HN 0.088 nan 8.210 nan 0.000 0.439 481 S N 0.952 116.718 115.700 0.109 0.000 2.701 481 S HA 0.573 5.043 4.470 -0.001 0.000 0.242 481 S C 0.368 174.881 174.600 -0.145 0.000 1.025 481 S CA -0.033 58.215 58.200 0.080 0.000 1.016 481 S CB 0.310 63.620 63.200 0.184 0.000 0.977 481 S HN 1.202 nan 8.310 nan 0.000 0.546 482 G N 1.178 109.769 108.800 -0.349 0.000 2.760 482 G HA2 0.524 4.483 3.960 -0.001 0.000 0.296 482 G HA3 0.524 4.483 3.960 -0.001 0.000 0.296 482 G C -1.268 173.442 174.900 -0.316 0.000 1.427 482 G CA -0.453 44.199 45.100 -0.746 0.000 1.109 482 G HN 0.940 nan 8.290 nan 0.000 0.553 483 V N 0.405 120.202 119.914 -0.194 0.000 2.409 483 V HA 0.727 4.846 4.120 -0.001 0.000 0.290 483 V C -2.721 173.333 176.094 -0.067 0.000 1.017 483 V CA -2.793 59.454 62.300 -0.088 0.000 0.841 483 V CB 1.718 33.518 31.823 -0.038 0.000 1.003 483 V HN 0.455 nan 8.190 nan 0.000 0.426 484 P HA 0.229 nan 4.420 nan 0.000 0.268 484 P C -0.381 176.902 177.300 -0.030 0.000 1.205 484 P CA 0.133 63.213 63.100 -0.032 0.000 0.771 484 P CB 0.986 32.676 31.700 -0.017 0.000 0.858 485 V N 4.260 124.153 119.914 -0.035 0.000 2.394 485 V HA 0.384 4.503 4.120 -0.001 0.000 0.282 485 V C 0.578 176.630 176.094 -0.070 0.000 1.031 485 V CA -0.494 61.778 62.300 -0.047 0.000 0.881 485 V CB 1.414 33.208 31.823 -0.048 0.000 0.982 485 V HN 0.405 nan 8.190 nan 0.000 0.451 486 V N 1.334 121.186 119.914 -0.103 0.000 3.019 486 V HA 0.830 4.949 4.120 -0.001 0.000 0.317 486 V C -0.352 175.557 176.094 -0.309 0.000 1.094 486 V CA -0.802 61.421 62.300 -0.128 0.000 1.000 486 V CB 2.043 33.830 31.823 -0.059 0.000 1.060 486 V HN 0.814 nan 8.190 nan 0.000 0.443 487 D N 0.083 120.329 120.400 -0.256 0.000 2.539 487 D HA 0.238 4.877 4.640 -0.001 0.000 0.280 487 D C 0.555 176.713 176.300 -0.237 0.000 1.208 487 D CA -0.322 53.459 54.000 -0.366 0.000 1.088 487 D CB 0.263 40.959 40.800 -0.174 0.000 1.149 487 D HN 0.461 nan 8.370 nan 0.000 0.596 488 D N -1.595 118.680 120.400 -0.207 0.000 2.263 488 D HA -0.144 4.496 4.640 -0.001 0.000 0.208 488 D C 0.280 176.286 176.300 -0.489 0.000 0.971 488 D CA 1.161 54.963 54.000 -0.330 0.000 0.867 488 D CB -0.139 40.232 40.800 -0.715 0.000 0.929 488 D HN 0.395 nan 8.370 nan 0.000 0.492 489 Y N -0.580 119.747 120.300 0.044 0.000 2.720 489 Y HA 0.337 4.887 4.550 -0.001 0.000 0.268 489 Y C 1.055 176.965 175.900 0.016 0.000 1.142 489 Y CA -0.623 57.491 58.100 0.023 0.000 1.193 489 Y CB -0.020 38.445 38.460 0.008 0.000 1.176 489 Y HN -0.221 nan 8.280 nan 0.000 0.542 490 R N 0.561 121.116 120.500 0.091 0.000 3.954 490 R HA -0.230 4.110 4.340 -0.001 0.000 0.422 490 R C 0.296 176.631 176.300 0.058 0.000 1.091 490 R CA 0.609 56.748 56.100 0.066 0.000 1.168 490 R CB -0.810 29.538 30.300 0.080 0.000 1.752 490 R HN 0.449 nan 8.270 nan 0.000 0.547 491 R N 1.142 121.680 120.500 0.064 0.000 2.401 491 R HA 0.179 4.518 4.340 -0.001 0.000 0.299 491 R C -0.314 175.991 176.300 0.009 0.000 1.064 491 R CA -0.010 56.121 56.100 0.052 0.000 1.000 491 R CB 0.791 31.131 30.300 0.066 0.000 0.973 491 R HN 0.041 nan 8.270 nan 0.000 0.438 492 V N 7.109 127.029 119.914 0.010 0.000 2.415 492 V HA -0.021 4.098 4.120 -0.001 0.000 0.267 492 V C 1.182 177.265 176.094 -0.019 0.000 1.042 492 V CA 0.127 62.421 62.300 -0.011 0.000 1.000 492 V CB 1.017 32.835 31.823 -0.009 0.000 1.015 492 V HN 0.812 nan 8.190 nan 0.000 0.478 493 V N 2.180 122.073 119.914 -0.035 0.000 3.605 493 V HA 0.771 4.890 4.120 -0.001 0.000 0.284 493 V C 0.693 176.767 176.094 -0.034 0.000 1.386 493 V CA 0.817 63.096 62.300 -0.035 0.000 1.053 493 V CB 0.090 31.883 31.823 -0.049 0.000 0.857 493 V HN 0.922 nan 8.190 nan 0.000 0.436 494 G N -0.457 108.322 108.800 -0.035 0.000 2.441 494 G HA2 0.612 4.571 3.960 -0.001 0.000 0.294 494 G HA3 0.612 4.571 3.960 -0.001 0.000 0.294 494 G C -2.098 172.784 174.900 -0.030 0.000 1.393 494 G CA -0.188 44.894 45.100 -0.030 0.000 0.796 494 G HN 0.352 nan 8.290 nan 0.000 0.494 495 I N -0.273 120.280 120.570 -0.028 0.000 2.722 495 I HA 0.669 4.838 4.170 -0.001 0.000 0.295 495 I C -1.156 174.938 176.117 -0.039 0.000 1.161 495 I CA -0.980 60.297 61.300 -0.038 0.000 1.032 495 I CB 2.297 40.275 38.000 -0.037 0.000 1.244 495 I HN 0.395 nan 8.210 nan 0.000 0.421 496 V N 5.335 125.218 119.914 -0.052 0.000 2.495 496 V HA 0.582 4.701 4.120 -0.001 0.000 0.298 496 V C 0.135 176.180 176.094 -0.082 0.000 1.031 496 V CA -0.391 61.886 62.300 -0.038 0.000 0.871 496 V CB 1.788 33.608 31.823 -0.005 0.000 0.988 496 V HN 0.834 nan 8.190 nan 0.000 0.432 497 T N 0.078 114.595 114.554 -0.061 0.000 2.949 497 T HA 0.347 4.696 4.350 -0.001 0.000 0.287 497 T C 1.326 176.017 174.700 -0.015 0.000 1.034 497 T CA 0.112 62.163 62.100 -0.082 0.000 1.018 497 T CB 1.663 70.513 68.868 -0.029 0.000 1.135 497 T HN 0.710 nan 8.240 nan 0.000 0.532 498 S N 0.359 116.061 115.700 0.003 0.000 2.399 498 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 498 S C 1.547 176.171 174.600 0.041 0.000 1.022 498 S CA 1.248 59.468 58.200 0.033 0.000 0.983 498 S CB -0.797 62.430 63.200 0.044 0.000 0.803 498 S HN 0.805 nan 8.310 nan 0.000 0.480 499 E N 1.784 122.007 120.200 0.038 0.000 2.110 499 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 499 E C 1.735 178.346 176.600 0.019 0.000 0.988 499 E CA 1.327 57.745 56.400 0.031 0.000 0.804 499 E CB -0.273 29.448 29.700 0.034 0.000 0.745 499 E HN 0.535 nan 8.360 nan 0.000 0.458 500 D N 0.284 120.695 120.400 0.018 0.000 2.097 500 D HA -0.141 4.499 4.640 -0.001 0.000 0.195 500 D C 1.824 178.135 176.300 0.017 0.000 0.989 500 D CA 0.836 54.840 54.000 0.007 0.000 0.827 500 D CB -0.081 40.725 40.800 0.009 0.000 0.966 500 D HN 0.127 nan 8.370 nan 0.000 0.456 501 I N 0.999 121.609 120.570 0.066 0.000 2.252 501 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 501 I C 2.372 178.561 176.117 0.120 0.000 1.102 501 I CA 0.844 62.237 61.300 0.155 0.000 1.385 501 I CB -1.100 37.001 38.000 0.167 0.000 1.064 501 I HN -0.115 nan 8.210 nan 0.000 0.414 502 S N 0.459 116.199 115.700 0.066 0.000 2.359 502 S HA -0.211 4.258 4.470 -0.001 0.000 0.224 502 S C 2.122 176.722 174.600 -0.001 0.000 1.035 502 S CA 1.259 59.485 58.200 0.044 0.000 1.018 502 S CB -0.353 62.867 63.200 0.033 0.000 0.876 502 S HN 0.378 nan 8.310 nan 0.000 0.448 503 R N 0.625 121.108 120.500 -0.027 0.000 2.105 503 R HA -0.087 4.252 4.340 -0.001 0.000 0.239 503 R C 1.961 178.178 176.300 -0.139 0.000 1.135 503 R CA 1.285 57.347 56.100 -0.064 0.000 0.967 503 R CB -0.251 30.015 30.300 -0.057 0.000 0.861 503 R HN 0.373 nan 8.270 nan 0.000 0.442 504 L N -1.484 119.599 121.223 -0.234 0.000 2.200 504 L HA 0.064 4.403 4.340 -0.001 0.000 0.200 504 L C 1.023 177.496 176.870 -0.662 0.000 1.072 504 L CA 0.690 55.193 54.840 -0.563 0.000 0.787 504 L CB 0.122 41.645 42.059 -0.893 0.000 0.957 504 L HN 0.100 nan 8.230 nan 0.000 0.459 505 F N -0.971 118.978 119.950 -0.001 0.000 2.729 505 F HA 0.433 4.959 4.527 -0.001 0.000 0.315 505 F C 0.842 176.642 175.800 0.000 0.000 1.102 505 F CA -0.476 57.523 58.000 -0.001 0.000 1.204 505 F CB 0.375 39.374 39.000 -0.001 0.000 1.052 505 F HN -0.104 nan 8.300 nan 0.000 0.551 506 G N 0.000 108.866 108.800 0.109 0.000 5.446 506 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 506 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 506 G CA 0.000 45.148 45.100 0.080 0.000 0.502 506 G HN 0.000 nan 8.290 nan 0.000 0.925