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 3kpc_1_A DATA FIRST_RESID 386 DATA SEQUENCE PITLVKDILS KPPITAHSNI SIMEAAKILI KHNINHLPIV DEHGKLVGII DATA SEQUENCE TSWDIAKALA QNKKTIEEIM TRNVITAHED EPVDHVAIKM SKYNISGVPV DATA SEQUENCE VDDYRRVVGI VTSEDISRLF GGKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 386 P HA 0.000 nan 4.420 nan 0.000 0.216 386 P C 0.000 177.291 177.300 -0.014 0.000 1.155 386 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 386 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 387 I N 0.694 121.253 120.570 -0.018 0.000 2.304 387 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 387 I C -0.045 176.054 176.117 -0.029 0.000 1.018 387 I CA -0.264 61.019 61.300 -0.027 0.000 1.260 387 I CB 1.447 39.423 38.000 -0.039 0.000 1.390 387 I HN 0.221 nan 8.210 nan 0.000 0.475 388 T N 7.529 122.068 114.554 -0.026 0.000 2.851 388 T HA 0.452 4.801 4.350 -0.002 0.000 0.298 388 T C 0.120 174.801 174.700 -0.033 0.000 0.977 388 T CA -0.211 61.876 62.100 -0.022 0.000 1.126 388 T CB 0.499 69.361 68.868 -0.011 0.000 0.916 388 T HN 0.287 nan 8.240 nan 0.000 0.529 389 L N 2.624 123.831 121.223 -0.027 0.000 2.313 389 L HA 0.427 4.766 4.340 -0.002 0.000 0.268 389 L C 1.734 178.593 176.870 -0.019 0.000 1.010 389 L CA -1.071 53.752 54.840 -0.030 0.000 0.814 389 L CB 1.041 43.087 42.059 -0.022 0.000 1.304 389 L HN 0.371 nan 8.230 nan 0.000 0.441 390 V N 1.136 121.041 119.914 -0.015 0.000 2.282 390 V HA -0.317 3.801 4.120 -0.002 0.000 0.249 390 V C 2.411 178.492 176.094 -0.022 0.000 1.057 390 V CA 2.552 64.843 62.300 -0.015 0.000 1.032 390 V CB -0.833 30.983 31.823 -0.012 0.000 0.645 390 V HN 0.952 nan 8.190 nan 0.000 0.447 391 K N -0.093 120.293 120.400 -0.024 0.000 2.360 391 K HA -0.191 4.128 4.320 -0.002 0.000 0.201 391 K C 1.314 177.902 176.600 -0.019 0.000 1.046 391 K CA 1.830 58.100 56.287 -0.027 0.000 0.945 391 K CB -0.358 32.125 32.500 -0.028 0.000 0.750 391 K HN 0.428 nan 8.250 nan 0.000 0.464 392 D N 1.355 121.747 120.400 -0.015 0.000 2.234 392 D HA -0.032 4.606 4.640 -0.002 0.000 0.205 392 D C 1.884 178.179 176.300 -0.009 0.000 0.962 392 D CA 1.165 55.158 54.000 -0.011 0.000 0.855 392 D CB 0.147 40.941 40.800 -0.010 0.000 0.951 392 D HN 0.626 nan 8.370 nan 0.000 0.500 393 I N -1.913 118.651 120.570 -0.010 0.000 4.327 393 I HA 0.192 4.361 4.170 -0.002 0.000 0.331 393 I C 0.672 176.782 176.117 -0.011 0.000 1.348 393 I CA -0.510 60.786 61.300 -0.007 0.000 1.152 393 I CB 0.194 38.193 38.000 -0.001 0.000 1.151 393 I HN -0.225 nan 8.210 nan 0.000 0.410 394 L N 1.199 122.411 121.223 -0.018 0.000 2.467 394 L HA 0.456 4.795 4.340 -0.002 0.000 0.270 394 L C -0.161 176.696 176.870 -0.021 0.000 1.205 394 L CA 0.094 54.919 54.840 -0.025 0.000 0.828 394 L CB 0.741 42.779 42.059 -0.035 0.000 1.101 394 L HN 0.039 nan 8.230 nan 0.000 0.479 395 S N 3.057 118.743 115.700 -0.023 0.000 2.475 395 S HA 0.462 4.930 4.470 -0.002 0.000 0.281 395 S C -0.403 174.183 174.600 -0.024 0.000 1.198 395 S CA -0.756 57.434 58.200 -0.017 0.000 1.063 395 S CB 0.873 64.066 63.200 -0.013 0.000 0.972 395 S HN 0.744 nan 8.310 nan 0.000 0.486 396 K N 2.212 122.601 120.400 -0.019 0.000 2.536 396 K HA 0.648 4.967 4.320 -0.002 0.000 0.269 396 K C -3.119 173.472 176.600 -0.016 0.000 0.965 396 K CA -1.739 54.534 56.287 -0.023 0.000 0.860 396 K CB 0.371 32.857 32.500 -0.024 0.000 1.423 396 K HN 0.301 nan 8.250 nan 0.000 0.438 397 P HA 0.264 nan 4.420 nan 0.000 0.272 397 P C -2.553 174.720 177.300 -0.045 0.000 1.230 397 P CA -0.984 62.099 63.100 -0.029 0.000 0.788 397 P CB -0.246 31.439 31.700 -0.025 0.000 0.949 398 P HA 0.200 nan 4.420 nan 0.000 0.275 398 P C -0.377 176.866 177.300 -0.095 0.000 1.227 398 P CA -0.130 62.932 63.100 -0.063 0.000 0.781 398 P CB 0.603 32.273 31.700 -0.050 0.000 0.906 399 I N 3.308 123.801 120.570 -0.129 0.000 2.312 399 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 399 I C 1.170 177.206 176.117 -0.134 0.000 1.031 399 I CA 0.123 61.303 61.300 -0.199 0.000 1.293 399 I CB 0.406 38.195 38.000 -0.352 0.000 1.403 399 I HN 0.461 nan 8.210 nan 0.000 0.484 400 T N 2.794 117.268 114.554 -0.133 0.000 2.864 400 T HA 0.959 5.307 4.350 -0.002 0.000 0.289 400 T C -0.562 174.043 174.700 -0.159 0.000 1.082 400 T CA -0.824 61.204 62.100 -0.120 0.000 1.009 400 T CB 2.661 71.460 68.868 -0.115 0.000 1.234 400 T HN 0.700 nan 8.240 nan 0.000 0.526 401 A N 0.303 123.022 122.820 -0.170 0.000 2.594 401 A HA 0.730 5.049 4.320 -0.002 0.000 0.291 401 A C -1.007 176.432 177.584 -0.242 0.000 1.105 401 A CA -0.944 50.964 52.037 -0.215 0.000 0.694 401 A CB 0.905 19.854 19.000 -0.086 0.000 1.291 401 A HN 0.941 nan 8.150 nan 0.000 0.410 402 H N 0.684 119.751 119.070 -0.006 0.000 2.508 402 H HA 0.316 4.870 4.556 -0.002 0.000 0.358 402 H C 1.533 176.859 175.328 -0.005 0.000 1.212 402 H CA 0.412 56.454 56.048 -0.010 0.000 1.356 402 H CB 1.485 31.236 29.762 -0.019 0.000 1.525 402 H HN 0.762 nan 8.280 nan 0.000 0.578 403 S N 0.216 115.995 115.700 0.132 0.000 2.515 403 S HA -0.144 4.324 4.470 -0.002 0.000 0.231 403 S C 1.072 175.703 174.600 0.052 0.000 0.987 403 S CA 0.828 59.069 58.200 0.067 0.000 0.936 403 S CB -0.618 62.612 63.200 0.050 0.000 0.766 403 S HN 0.769 nan 8.310 nan 0.000 0.528 404 N N 1.472 120.209 118.700 0.062 0.000 2.398 404 N HA 0.124 4.863 4.740 -0.002 0.000 0.188 404 N C 0.752 176.284 175.510 0.038 0.000 1.122 404 N CA -0.223 52.850 53.050 0.038 0.000 0.866 404 N CB -0.505 37.995 38.487 0.022 0.000 0.970 404 N HN 0.740 nan 8.380 nan 0.000 0.462 405 I N -0.592 120.006 120.570 0.047 0.000 2.882 405 I HA 0.204 4.373 4.170 -0.002 0.000 0.286 405 I C 0.576 176.707 176.117 0.023 0.000 1.139 405 I CA -1.078 60.242 61.300 0.034 0.000 1.379 405 I CB 0.857 38.877 38.000 0.033 0.000 1.410 405 I HN 0.059 nan 8.210 nan 0.000 0.594 406 S N 4.332 120.042 115.700 0.017 0.000 2.624 406 S HA 0.352 4.821 4.470 -0.002 0.000 0.263 406 S C 0.962 175.568 174.600 0.009 0.000 1.287 406 S CA -0.694 57.513 58.200 0.011 0.000 0.990 406 S CB 1.271 64.476 63.200 0.007 0.000 0.950 406 S HN 0.708 nan 8.310 nan 0.000 0.561 407 I N 0.610 121.182 120.570 0.004 0.000 2.226 407 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 407 I C 2.637 178.753 176.117 -0.000 0.000 1.100 407 I CA 1.643 62.943 61.300 0.001 0.000 1.374 407 I CB -0.361 37.635 38.000 -0.007 0.000 1.057 407 I HN 0.733 nan 8.210 nan 0.000 0.413 408 M N 0.792 120.391 119.600 -0.001 0.000 2.117 408 M HA -0.254 4.224 4.480 -0.002 0.000 0.262 408 M C 2.119 178.421 176.300 0.005 0.000 1.065 408 M CA 1.947 57.246 55.300 -0.001 0.000 1.114 408 M CB -0.103 32.496 32.600 -0.002 0.000 1.361 408 M HN 0.145 nan 8.290 nan 0.000 0.408 409 E N 0.047 120.252 120.200 0.009 0.000 2.110 409 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 409 E C 1.962 178.573 176.600 0.019 0.000 0.988 409 E CA 1.268 57.676 56.400 0.014 0.000 0.804 409 E CB -0.195 29.515 29.700 0.017 0.000 0.745 409 E HN 0.656 nan 8.360 nan 0.000 0.458 410 A N 1.420 124.249 122.820 0.016 0.000 1.877 410 A HA -0.133 4.185 4.320 -0.002 0.000 0.216 410 A C 2.403 179.998 177.584 0.020 0.000 1.186 410 A CA 1.687 53.735 52.037 0.018 0.000 0.620 410 A CB -0.734 18.274 19.000 0.014 0.000 0.822 410 A HN 0.303 nan 8.150 nan 0.000 0.443 411 A N -0.142 122.685 122.820 0.012 0.000 1.908 411 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 411 A C 2.105 179.698 177.584 0.015 0.000 1.181 411 A CA 1.977 54.019 52.037 0.009 0.000 0.627 411 A CB -0.488 18.512 19.000 -0.001 0.000 0.818 411 A HN 0.558 nan 8.150 nan 0.000 0.445 412 K N -0.591 119.818 120.400 0.015 0.000 2.097 412 K HA -0.073 4.246 4.320 -0.002 0.000 0.206 412 K C 1.761 178.381 176.600 0.033 0.000 1.049 412 K CA 1.527 57.823 56.287 0.015 0.000 0.933 412 K CB -0.358 32.148 32.500 0.011 0.000 0.717 412 K HN 0.567 nan 8.250 nan 0.000 0.442 413 I N 1.044 121.649 120.570 0.060 0.000 2.252 413 I HA -0.283 3.885 4.170 -0.002 0.000 0.245 413 I C 2.099 178.311 176.117 0.158 0.000 1.102 413 I CA 1.133 62.513 61.300 0.133 0.000 1.385 413 I CB -0.243 37.822 38.000 0.108 0.000 1.064 413 I HN 0.113 nan 8.210 nan 0.000 0.414 414 L N 0.173 121.447 121.223 0.085 0.000 2.042 414 L HA -0.235 4.103 4.340 -0.002 0.000 0.210 414 L C 2.510 179.417 176.870 0.062 0.000 1.076 414 L CA 1.105 55.988 54.840 0.071 0.000 0.749 414 L CB -0.538 41.541 42.059 0.033 0.000 0.893 414 L HN 0.247 nan 8.230 nan 0.000 0.432 415 I N 0.069 120.660 120.570 0.034 0.000 2.233 415 I HA -0.243 3.925 4.170 -0.002 0.000 0.243 415 I C 2.527 178.635 176.117 -0.014 0.000 1.093 415 I CA 1.338 62.644 61.300 0.011 0.000 1.380 415 I CB -1.166 36.833 38.000 -0.001 0.000 1.067 415 I HN 0.302 nan 8.210 nan 0.000 0.413 416 K N 0.520 120.893 120.400 -0.045 0.000 2.074 416 K HA -0.224 4.094 4.320 -0.002 0.000 0.209 416 K C 1.729 178.164 176.600 -0.275 0.000 1.048 416 K CA 1.879 58.059 56.287 -0.177 0.000 0.926 416 K CB -0.111 32.239 32.500 -0.250 0.000 0.713 416 K HN 0.415 nan 8.250 nan 0.000 0.444 417 H N -0.725 118.349 119.070 0.007 0.000 2.586 417 H HA 0.227 4.781 4.556 -0.003 0.000 0.273 417 H C -0.317 175.020 175.328 0.015 0.000 0.997 417 H CA 0.095 56.150 56.048 0.011 0.000 1.177 417 H CB 0.413 30.182 29.762 0.011 0.000 1.471 417 H HN 0.278 nan 8.280 nan 0.000 0.538 418 N N 1.069 119.824 118.700 0.091 0.000 2.756 418 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 418 N C -0.836 174.722 175.510 0.081 0.000 1.062 418 N CA 0.682 53.771 53.050 0.065 0.000 0.696 418 N CB -0.933 37.582 38.487 0.047 0.000 0.946 418 N HN 0.497 nan 8.380 nan 0.000 0.548 419 I N -3.672 116.953 120.570 0.091 0.000 3.042 419 I HA 0.488 4.656 4.170 -0.002 0.000 0.310 419 I C 0.332 176.484 176.117 0.058 0.000 1.117 419 I CA -0.974 60.383 61.300 0.095 0.000 1.003 419 I CB 1.761 39.827 38.000 0.109 0.000 1.228 419 I HN -0.220 nan 8.210 nan 0.000 0.443 420 N N 0.128 118.855 118.700 0.045 0.000 2.171 420 N HA 0.190 4.929 4.740 -0.002 0.000 0.212 420 N C -0.892 174.408 175.510 -0.349 0.000 1.184 420 N CA -0.011 52.958 53.050 -0.136 0.000 0.888 420 N CB 0.422 38.789 38.487 -0.199 0.000 1.038 420 N HN 0.649 nan 8.380 nan 0.000 0.517 421 H N 0.089 119.176 119.070 0.028 0.000 2.589 421 H HA 0.481 5.036 4.556 -0.002 0.000 0.351 421 H C -1.051 174.279 175.328 0.004 0.000 1.074 421 H CA -0.509 55.550 56.048 0.018 0.000 1.203 421 H CB 2.345 32.113 29.762 0.009 0.000 1.558 421 H HN -0.117 nan 8.280 nan 0.000 0.522 422 L N 4.794 126.078 121.223 0.100 0.000 2.492 422 L HA 0.442 4.781 4.340 -0.002 0.000 0.258 422 L C -2.871 174.020 176.870 0.035 0.000 1.028 422 L CA -1.961 52.905 54.840 0.043 0.000 0.900 422 L CB 1.152 43.223 42.059 0.020 0.000 1.191 422 L HN 0.402 nan 8.230 nan 0.000 0.459 423 P HA 0.139 nan 4.420 nan 0.000 0.265 423 P C -0.752 176.544 177.300 -0.007 0.000 1.193 423 P CA 0.166 63.273 63.100 0.011 0.000 0.765 423 P CB 0.380 32.078 31.700 -0.004 0.000 0.823 424 I N 4.225 124.798 120.570 0.006 0.000 2.336 424 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 424 I C 0.501 176.630 176.117 0.020 0.000 0.991 424 I CA -0.681 60.623 61.300 0.006 0.000 1.227 424 I CB 1.114 39.129 38.000 0.025 0.000 1.366 424 I HN 0.128 nan 8.210 nan 0.000 0.466 425 V N 2.690 122.619 119.914 0.025 0.000 3.001 425 V HA 0.687 4.806 4.120 -0.002 0.000 0.314 425 V C -0.349 175.852 176.094 0.178 0.000 1.099 425 V CA -0.917 61.424 62.300 0.069 0.000 0.989 425 V CB 2.030 33.874 31.823 0.034 0.000 1.040 425 V HN 0.734 nan 8.190 nan 0.000 0.434 426 D N 1.776 122.253 120.400 0.129 0.000 2.440 426 D HA 0.127 4.766 4.640 -0.002 0.000 0.269 426 D C 1.083 177.390 176.300 0.011 0.000 1.249 426 D CA 0.145 54.185 54.000 0.066 0.000 1.055 426 D CB 0.332 41.145 40.800 0.023 0.000 1.104 426 D HN 0.716 nan 8.370 nan 0.000 0.561 427 E N -0.791 119.244 120.200 -0.274 0.000 2.338 427 E HA -0.210 4.139 4.350 -0.002 0.000 0.197 427 E C 0.857 177.271 176.600 -0.310 0.000 1.007 427 E CA 1.001 57.160 56.400 -0.402 0.000 0.849 427 E CB -0.554 28.842 29.700 -0.506 0.000 0.774 427 E HN 0.551 nan 8.360 nan 0.000 0.506 428 H N 0.088 119.181 119.070 0.038 0.000 2.529 428 H HA 0.285 4.840 4.556 -0.003 0.000 0.277 428 H C 1.236 176.599 175.328 0.058 0.000 1.004 428 H CA 0.463 56.534 56.048 0.038 0.000 1.167 428 H CB 0.768 30.544 29.762 0.023 0.000 1.445 428 H HN 0.389 nan 8.280 nan 0.000 0.554 429 G N 1.583 110.471 108.800 0.146 0.000 2.148 429 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.254 429 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.254 429 G C 0.112 175.072 174.900 0.099 0.000 0.981 429 G CA 0.031 45.199 45.100 0.114 0.000 0.670 429 G HN 0.344 nan 8.290 nan 0.000 0.528 430 K N -0.253 120.221 120.400 0.123 0.000 2.172 430 K HA 0.576 4.894 4.320 -0.002 0.000 0.276 430 K C 0.348 176.995 176.600 0.079 0.000 1.013 430 K CA -1.025 55.325 56.287 0.105 0.000 0.913 430 K CB 1.669 34.247 32.500 0.130 0.000 1.055 430 K HN 0.109 nan 8.250 nan 0.000 0.461 431 L N 4.180 125.437 121.223 0.057 0.000 2.513 431 L HA -0.066 4.273 4.340 -0.002 0.000 0.272 431 L C 0.606 177.501 176.870 0.041 0.000 1.187 431 L CA 0.602 55.465 54.840 0.040 0.000 0.895 431 L CB 0.850 42.924 42.059 0.024 0.000 1.147 431 L HN 0.655 nan 8.230 nan 0.000 0.483 432 V N 1.768 121.706 119.914 0.039 0.000 3.562 432 V HA 0.787 4.906 4.120 -0.002 0.000 0.270 432 V C 0.597 176.708 176.094 0.028 0.000 1.418 432 V CA 0.585 62.907 62.300 0.036 0.000 1.033 432 V CB -0.155 31.694 31.823 0.044 0.000 0.820 432 V HN 0.937 nan 8.190 nan 0.000 0.441 433 G N -0.437 108.378 108.800 0.026 0.000 2.430 433 G HA2 0.613 4.572 3.960 -0.002 0.000 0.300 433 G HA3 0.613 4.572 3.960 -0.002 0.000 0.300 433 G C -2.175 172.741 174.900 0.026 0.000 1.330 433 G CA -0.136 44.978 45.100 0.024 0.000 0.813 433 G HN 0.352 nan 8.290 nan 0.000 0.487 434 I N -0.216 120.374 120.570 0.033 0.000 2.722 434 I HA 0.602 4.771 4.170 -0.002 0.000 0.295 434 I C -1.290 174.859 176.117 0.055 0.000 1.161 434 I CA -1.208 60.119 61.300 0.045 0.000 1.032 434 I CB 1.863 39.897 38.000 0.056 0.000 1.244 434 I HN 0.343 nan 8.210 nan 0.000 0.421 435 I N 5.691 126.293 120.570 0.054 0.000 2.433 435 I HA 0.428 4.597 4.170 -0.002 0.000 0.292 435 I C 0.175 176.316 176.117 0.041 0.000 1.001 435 I CA -0.208 61.122 61.300 0.051 0.000 1.119 435 I CB 1.859 39.880 38.000 0.035 0.000 1.289 435 I HN 0.632 nan 8.210 nan 0.000 0.438 436 T N 0.640 115.219 114.554 0.042 0.000 2.910 436 T HA 0.317 4.665 4.350 -0.002 0.000 0.287 436 T C 1.153 175.861 174.700 0.012 0.000 1.050 436 T CA -0.117 61.962 62.100 -0.034 0.000 1.011 436 T CB 1.600 70.422 68.868 -0.078 0.000 1.195 436 T HN 0.560 nan 8.240 nan 0.000 0.540 437 S N -0.683 115.001 115.700 -0.027 0.000 2.400 437 S HA -0.154 4.314 4.470 -0.002 0.000 0.232 437 S C 1.596 176.240 174.600 0.072 0.000 1.025 437 S CA 0.922 59.130 58.200 0.012 0.000 0.993 437 S CB -1.183 62.015 63.200 -0.004 0.000 0.808 437 S HN 0.818 nan 8.310 nan 0.000 0.478 438 W N 2.901 124.160 121.300 -0.068 0.000 2.363 438 W HA -0.069 4.590 4.660 -0.002 0.000 0.296 438 W C 1.459 177.961 176.519 -0.028 0.000 1.212 438 W CA 1.576 58.897 57.345 -0.041 0.000 1.260 438 W CB -0.215 29.224 29.460 -0.035 0.000 1.131 438 W HN 0.254 nan 8.180 nan 0.000 0.530 439 D N 0.061 120.584 120.400 0.206 0.000 2.144 439 D HA -0.190 4.448 4.640 -0.002 0.000 0.200 439 D C 2.163 178.431 176.300 -0.053 0.000 0.978 439 D CA 1.476 55.519 54.000 0.070 0.000 0.833 439 D CB -0.356 40.518 40.800 0.124 0.000 0.961 439 D HN 0.165 nan 8.370 nan 0.000 0.470 440 I N 1.499 122.047 120.570 -0.037 0.000 2.226 440 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 440 I C 2.580 178.632 176.117 -0.109 0.000 1.100 440 I CA 0.596 61.863 61.300 -0.055 0.000 1.374 440 I CB -1.327 36.655 38.000 -0.031 0.000 1.057 440 I HN -0.127 nan 8.210 nan 0.000 0.413 441 A N 0.834 123.558 122.820 -0.160 0.000 1.902 441 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 441 A C 2.464 179.867 177.584 -0.302 0.000 1.181 441 A CA 1.906 53.807 52.037 -0.226 0.000 0.623 441 A CB -0.597 18.237 19.000 -0.277 0.000 0.818 441 A HN 0.386 nan 8.150 nan 0.000 0.443 442 K N -0.362 119.787 120.400 -0.419 0.000 2.097 442 K HA -0.080 4.238 4.320 -0.002 0.000 0.206 442 K C 2.137 178.612 176.600 -0.208 0.000 1.049 442 K CA 1.123 57.169 56.287 -0.403 0.000 0.933 442 K CB -0.314 31.897 32.500 -0.482 0.000 0.717 442 K HN 0.384 nan 8.250 nan 0.000 0.442 443 A N 1.165 123.896 122.820 -0.147 0.000 1.902 443 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 443 A C 2.026 179.560 177.584 -0.083 0.000 1.181 443 A CA 1.398 53.382 52.037 -0.089 0.000 0.623 443 A CB -0.575 18.388 19.000 -0.061 0.000 0.818 443 A HN 0.381 nan 8.150 nan 0.000 0.443 444 L N -0.380 120.785 121.223 -0.096 0.000 2.027 444 L HA 0.010 4.348 4.340 -0.002 0.000 0.206 444 L C 2.681 179.500 176.870 -0.085 0.000 1.074 444 L CA 2.171 56.963 54.840 -0.080 0.000 0.745 444 L CB -0.739 41.273 42.059 -0.079 0.000 0.898 444 L HN 0.320 nan 8.230 nan 0.000 0.433 445 A N -1.327 121.423 122.820 -0.117 0.000 1.972 445 A HA -0.202 4.116 4.320 -0.002 0.000 0.219 445 A C 1.977 179.510 177.584 -0.085 0.000 1.169 445 A CA 1.871 53.842 52.037 -0.110 0.000 0.635 445 A CB -0.369 18.537 19.000 -0.157 0.000 0.810 445 A HN 0.701 nan 8.150 nan 0.000 0.446 446 Q N -1.900 117.848 119.800 -0.086 0.000 2.139 446 Q HA 0.136 4.475 4.340 -0.002 0.000 0.219 446 Q C -0.224 175.749 176.000 -0.045 0.000 0.805 446 Q CA -0.100 55.667 55.803 -0.061 0.000 1.024 446 Q CB 0.517 29.216 28.738 -0.064 0.000 1.163 446 Q HN 0.587 nan 8.270 nan 0.000 0.485 447 N N 1.979 120.652 118.700 -0.046 0.000 2.727 447 N HA -0.141 4.598 4.740 -0.002 0.000 0.249 447 N C -1.185 174.308 175.510 -0.029 0.000 1.048 447 N CA 0.593 53.623 53.050 -0.034 0.000 0.714 447 N CB -0.291 38.180 38.487 -0.026 0.000 0.959 447 N HN 0.065 nan 8.380 nan 0.000 0.544 448 K N 0.429 120.808 120.400 -0.034 0.000 2.154 448 K HA 0.225 4.543 4.320 -0.002 0.000 0.264 448 K C 1.195 177.783 176.600 -0.020 0.000 1.008 448 K CA -0.325 55.947 56.287 -0.025 0.000 0.937 448 K CB 0.805 33.288 32.500 -0.028 0.000 1.002 448 K HN 0.129 nan 8.250 nan 0.000 0.469 449 K N 0.177 120.570 120.400 -0.012 0.000 2.367 449 K HA 0.062 4.381 4.320 -0.002 0.000 0.198 449 K C 0.841 177.438 176.600 -0.004 0.000 1.132 449 K CA 0.644 56.925 56.287 -0.008 0.000 0.941 449 K CB 0.450 32.946 32.500 -0.006 0.000 1.052 449 K HN 0.864 nan 8.250 nan 0.000 0.507 450 T N -1.968 112.585 114.554 -0.001 0.000 2.906 450 T HA 0.413 4.762 4.350 -0.002 0.000 0.295 450 T C 1.198 175.902 174.700 0.008 0.000 1.075 450 T CA -0.818 61.284 62.100 0.004 0.000 1.005 450 T CB 1.361 70.233 68.868 0.006 0.000 1.136 450 T HN -0.266 nan 8.240 nan 0.000 0.498 451 I N 0.944 121.521 120.570 0.012 0.000 2.226 451 I HA -0.110 4.058 4.170 -0.002 0.000 0.245 451 I C 2.532 178.662 176.117 0.021 0.000 1.100 451 I CA 1.524 62.834 61.300 0.018 0.000 1.374 451 I CB -1.166 36.847 38.000 0.021 0.000 1.057 451 I HN 0.817 nan 8.210 nan 0.000 0.413 452 E N 0.299 120.511 120.200 0.020 0.000 2.160 452 E HA -0.274 4.074 4.350 -0.002 0.000 0.195 452 E C 2.011 178.623 176.600 0.020 0.000 0.991 452 E CA 1.232 57.644 56.400 0.020 0.000 0.810 452 E CB -0.122 29.589 29.700 0.017 0.000 0.742 452 E HN 0.581 nan 8.360 nan 0.000 0.466 453 E N 1.011 121.221 120.200 0.017 0.000 2.107 453 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 453 E C 2.157 178.770 176.600 0.022 0.000 0.982 453 E CA 0.980 57.389 56.400 0.016 0.000 0.809 453 E CB 0.023 29.729 29.700 0.009 0.000 0.756 453 E HN 0.402 nan 8.360 nan 0.000 0.459 454 I N -1.146 119.438 120.570 0.024 0.000 3.854 454 I HA 0.182 4.351 4.170 -0.002 0.000 0.312 454 I C 1.131 177.280 176.117 0.052 0.000 1.273 454 I CA -0.478 60.843 61.300 0.034 0.000 1.298 454 I CB -0.061 37.951 38.000 0.019 0.000 1.071 454 I HN -0.045 nan 8.210 nan 0.000 0.428 455 M N 1.884 121.511 119.600 0.044 0.000 2.248 455 M HA 0.315 4.794 4.480 -0.002 0.000 0.337 455 M C -0.353 175.978 176.300 0.050 0.000 1.121 455 M CA 0.460 55.789 55.300 0.049 0.000 1.155 455 M CB 0.204 32.827 32.600 0.038 0.000 1.514 455 M HN -0.072 nan 8.290 nan 0.000 0.452 456 T N 3.372 117.958 114.554 0.053 0.000 2.761 456 T HA 0.290 4.638 4.350 -0.002 0.000 0.296 456 T C 0.961 175.674 174.700 0.022 0.000 0.934 456 T CA -0.464 61.659 62.100 0.040 0.000 1.091 456 T CB 0.896 69.787 68.868 0.037 0.000 0.896 456 T HN 0.708 nan 8.240 nan 0.000 0.515 457 R N 2.155 122.664 120.500 0.015 0.000 2.128 457 R HA 0.105 4.443 4.340 -0.002 0.000 0.211 457 R C 1.266 177.562 176.300 -0.006 0.000 1.067 457 R CA 0.229 56.334 56.100 0.009 0.000 1.010 457 R CB 0.156 30.463 30.300 0.013 0.000 0.922 457 R HN 0.545 nan 8.270 nan 0.000 0.457 458 N N 1.795 120.484 118.700 -0.019 0.000 2.605 458 N HA 0.032 4.770 4.740 -0.002 0.000 0.258 458 N C -1.025 174.443 175.510 -0.069 0.000 1.156 458 N CA -0.123 52.899 53.050 -0.046 0.000 1.008 458 N CB 0.574 39.027 38.487 -0.057 0.000 1.354 458 N HN -0.132 nan 8.380 nan 0.000 0.509 459 V N 4.924 124.804 119.914 -0.055 0.000 2.432 459 V HA 0.209 4.328 4.120 -0.002 0.000 0.271 459 V C 0.749 176.788 176.094 -0.093 0.000 1.046 459 V CA -0.750 61.515 62.300 -0.059 0.000 0.945 459 V CB 0.992 32.800 31.823 -0.025 0.000 0.992 459 V HN 0.484 nan 8.190 nan 0.000 0.471 460 I N 5.484 125.976 120.570 -0.131 0.000 2.533 460 I HA 0.267 4.436 4.170 -0.002 0.000 0.284 460 I C 0.807 176.884 176.117 -0.067 0.000 1.109 460 I CA 0.631 61.842 61.300 -0.148 0.000 1.412 460 I CB 0.710 38.584 38.000 -0.210 0.000 1.396 460 I HN 0.842 nan 8.210 nan 0.000 0.543 461 T N 2.814 117.342 114.554 -0.044 0.000 2.926 461 T HA 0.912 5.261 4.350 -0.002 0.000 0.289 461 T C -0.427 174.278 174.700 0.008 0.000 1.054 461 T CA -0.855 61.235 62.100 -0.017 0.000 1.015 461 T CB 2.442 71.304 68.868 -0.011 0.000 1.167 461 T HN 0.700 nan 8.240 nan 0.000 0.526 462 A N 0.403 123.232 122.820 0.015 0.000 2.423 462 A HA 0.727 5.045 4.320 -0.002 0.000 0.304 462 A C -0.893 176.729 177.584 0.063 0.000 1.104 462 A CA -0.830 51.233 52.037 0.043 0.000 0.757 462 A CB 1.235 20.251 19.000 0.026 0.000 1.313 462 A HN 1.044 nan 8.150 nan 0.000 0.423 463 H N 0.268 119.332 119.070 -0.009 0.000 2.533 463 H HA 0.255 4.809 4.556 -0.002 0.000 0.343 463 H C 0.963 176.282 175.328 -0.015 0.000 1.160 463 H CA 0.421 56.461 56.048 -0.014 0.000 1.218 463 H CB 1.799 31.552 29.762 -0.016 0.000 1.566 463 H HN 0.944 nan 8.280 nan 0.000 0.522 464 E N 1.731 121.695 120.200 -0.393 0.000 2.265 464 E HA -0.158 4.190 4.350 -0.002 0.000 0.196 464 E C -0.112 176.498 176.600 0.017 0.000 0.996 464 E CA 1.259 57.559 56.400 -0.166 0.000 0.832 464 E CB 0.155 29.723 29.700 -0.220 0.000 0.756 464 E HN 0.474 nan 8.360 nan 0.000 0.491 465 D N 1.105 121.651 120.400 0.243 0.000 2.339 465 D HA 0.020 4.658 4.640 -0.002 0.000 0.217 465 D C -0.153 176.199 176.300 0.087 0.000 1.050 465 D CA 0.202 54.305 54.000 0.173 0.000 0.856 465 D CB 0.051 40.969 40.800 0.198 0.000 0.922 465 D HN 0.355 nan 8.370 nan 0.000 0.518 466 E N 1.708 121.966 120.200 0.097 0.000 2.344 466 E HA 0.133 4.481 4.350 -0.002 0.000 0.270 466 E C -2.425 174.134 176.600 -0.069 0.000 1.021 466 E CA -2.038 54.372 56.400 0.016 0.000 0.887 466 E CB 1.007 30.748 29.700 0.069 0.000 0.997 466 E HN -0.158 nan 8.360 nan 0.000 0.429 467 P HA -0.089 nan 4.420 nan 0.000 0.265 467 P C 0.499 177.723 177.300 -0.127 0.000 1.193 467 P CA -0.025 62.920 63.100 -0.259 0.000 0.765 467 P CB 0.863 32.197 31.700 -0.609 0.000 0.823 468 V N 3.076 122.958 119.914 -0.053 0.000 2.469 468 V HA -0.253 3.866 4.120 -0.002 0.000 0.251 468 V C 1.997 178.115 176.094 0.040 0.000 1.064 468 V CA 2.448 64.749 62.300 0.001 0.000 1.066 468 V CB -1.120 30.707 31.823 0.007 0.000 0.667 468 V HN 0.667 nan 8.190 nan 0.000 0.461 469 D N -0.705 119.725 120.400 0.050 0.000 2.178 469 D HA -0.241 4.398 4.640 -0.002 0.000 0.202 469 D C 1.799 178.221 176.300 0.204 0.000 0.974 469 D CA 1.548 55.617 54.000 0.116 0.000 0.841 469 D CB -0.526 40.346 40.800 0.119 0.000 0.953 469 D HN 0.497 nan 8.370 nan 0.000 0.478 470 H N 0.329 119.410 119.070 0.019 0.000 2.387 470 H HA 0.005 4.560 4.556 -0.001 0.000 0.299 470 H C 2.361 177.703 175.328 0.024 0.000 1.090 470 H CA 1.075 57.135 56.048 0.019 0.000 1.332 470 H CB -0.528 29.246 29.762 0.020 0.000 1.386 470 H HN 0.086 nan 8.280 nan 0.000 0.516 471 V N 0.658 120.666 119.914 0.155 0.000 2.307 471 V HA -0.216 3.902 4.120 -0.002 0.000 0.245 471 V C 2.656 178.790 176.094 0.067 0.000 1.045 471 V CA 1.526 63.880 62.300 0.091 0.000 1.024 471 V CB -1.125 30.731 31.823 0.055 0.000 0.651 471 V HN 0.532 nan 8.190 nan 0.000 0.449 472 A N 0.101 122.958 122.820 0.061 0.000 1.908 472 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 472 A C 2.179 179.780 177.584 0.027 0.000 1.181 472 A CA 2.154 54.214 52.037 0.039 0.000 0.627 472 A CB -0.615 18.410 19.000 0.042 0.000 0.818 472 A HN 0.516 nan 8.150 nan 0.000 0.445 473 I N -0.984 119.606 120.570 0.034 0.000 2.286 473 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 473 I C 2.523 178.634 176.117 -0.010 0.000 1.115 473 I CA 1.755 63.054 61.300 -0.001 0.000 1.392 473 I CB -0.203 37.787 38.000 -0.016 0.000 1.065 473 I HN 0.290 nan 8.210 nan 0.000 0.418 474 K N 0.670 121.095 120.400 0.041 0.000 2.026 474 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 474 K C 2.215 178.900 176.600 0.141 0.000 1.048 474 K CA 1.575 57.929 56.287 0.111 0.000 0.929 474 K CB -0.052 32.539 32.500 0.151 0.000 0.713 474 K HN 0.177 nan 8.250 nan 0.000 0.439 475 M N -0.382 119.270 119.600 0.088 0.000 2.159 475 M HA -0.169 4.310 4.480 -0.002 0.000 0.263 475 M C 2.423 178.739 176.300 0.027 0.000 1.063 475 M CA 1.392 56.734 55.300 0.069 0.000 1.110 475 M CB -0.292 32.326 32.600 0.030 0.000 1.374 475 M HN 0.165 nan 8.290 nan 0.000 0.411 476 S N 0.484 116.176 115.700 -0.012 0.000 2.368 476 S HA -0.159 4.309 4.470 -0.002 0.000 0.224 476 S C 1.930 176.472 174.600 -0.097 0.000 1.029 476 S CA 1.408 59.579 58.200 -0.049 0.000 0.988 476 S CB -0.131 63.038 63.200 -0.052 0.000 0.838 476 S HN 0.378 nan 8.310 nan 0.000 0.462 477 K N -0.770 119.532 120.400 -0.164 0.000 2.063 477 K HA -0.135 4.184 4.320 -0.002 0.000 0.208 477 K C 1.131 177.466 176.600 -0.443 0.000 1.048 477 K CA 1.727 57.800 56.287 -0.356 0.000 0.928 477 K CB -0.251 31.922 32.500 -0.544 0.000 0.713 477 K HN 0.512 nan 8.250 nan 0.000 0.442 478 Y N 0.902 121.180 120.300 -0.037 0.000 2.466 478 Y HA 0.181 4.729 4.550 -0.003 0.000 0.272 478 Y C -0.015 175.848 175.900 -0.062 0.000 1.169 478 Y CA -0.240 57.834 58.100 -0.043 0.000 1.285 478 Y CB 0.103 38.542 38.460 -0.036 0.000 1.078 478 Y HN 0.125 nan 8.280 nan 0.000 0.523 479 N N 1.294 120.004 118.700 0.017 0.000 2.725 479 N HA -0.203 4.535 4.740 -0.002 0.000 0.251 479 N C -0.494 174.989 175.510 -0.045 0.000 1.031 479 N CA 1.320 54.351 53.050 -0.033 0.000 0.720 479 N CB -1.713 36.736 38.487 -0.063 0.000 0.930 479 N HN 0.566 nan 8.380 nan 0.000 0.543 480 I N -4.007 116.564 120.570 0.001 0.000 3.023 480 I HA 0.570 4.739 4.170 -0.002 0.000 0.312 480 I C 1.234 177.360 176.117 0.015 0.000 1.056 480 I CA -0.828 60.469 61.300 -0.005 0.000 1.033 480 I CB 2.047 40.063 38.000 0.028 0.000 1.233 480 I HN -0.049 nan 8.210 nan 0.000 0.462 481 S N 0.169 115.908 115.700 0.064 0.000 2.603 481 S HA 0.595 5.064 4.470 -0.002 0.000 0.232 481 S C 0.399 175.034 174.600 0.059 0.000 1.016 481 S CA 0.077 58.339 58.200 0.104 0.000 0.976 481 S CB 0.181 63.471 63.200 0.149 0.000 0.921 481 S HN 1.246 nan 8.310 nan 0.000 0.516 482 G N 0.835 109.607 108.800 -0.046 0.000 2.703 482 G HA2 0.540 4.499 3.960 -0.002 0.000 0.294 482 G HA3 0.540 4.499 3.960 -0.002 0.000 0.294 482 G C -1.470 173.321 174.900 -0.182 0.000 1.451 482 G CA -0.248 44.623 45.100 -0.382 0.000 0.869 482 G HN 1.014 nan 8.290 nan 0.000 0.516 483 V N -1.002 118.815 119.914 -0.162 0.000 2.577 483 V HA 0.788 4.907 4.120 -0.002 0.000 0.303 483 V C -2.875 173.173 176.094 -0.077 0.000 1.042 483 V CA -2.695 59.557 62.300 -0.080 0.000 0.872 483 V CB 2.088 33.888 31.823 -0.038 0.000 0.998 483 V HN 0.516 nan 8.190 nan 0.000 0.423 484 P HA 0.272 nan 4.420 nan 0.000 0.271 484 P C -0.407 176.872 177.300 -0.036 0.000 1.216 484 P CA 0.001 63.076 63.100 -0.042 0.000 0.776 484 P CB 0.996 32.682 31.700 -0.023 0.000 0.881 485 V N 4.282 124.171 119.914 -0.042 0.000 2.383 485 V HA 0.352 4.471 4.120 -0.002 0.000 0.275 485 V C 0.585 176.650 176.094 -0.049 0.000 1.036 485 V CA -0.338 61.934 62.300 -0.048 0.000 0.889 485 V CB 1.074 32.859 31.823 -0.064 0.000 0.985 485 V HN 0.394 nan 8.190 nan 0.000 0.459 486 V N 1.444 121.332 119.914 -0.044 0.000 3.001 486 V HA 0.811 4.930 4.120 -0.002 0.000 0.314 486 V C -0.407 175.659 176.094 -0.046 0.000 1.099 486 V CA -0.931 61.353 62.300 -0.028 0.000 0.989 486 V CB 2.069 33.893 31.823 0.001 0.000 1.040 486 V HN 0.799 nan 8.190 nan 0.000 0.434 487 D N 0.573 120.963 120.400 -0.016 0.000 2.447 487 D HA 0.209 4.847 4.640 -0.002 0.000 0.265 487 D C 0.487 176.800 176.300 0.021 0.000 1.250 487 D CA -0.339 53.666 54.000 0.009 0.000 1.046 487 D CB 0.319 41.151 40.800 0.053 0.000 1.095 487 D HN 0.489 nan 8.370 nan 0.000 0.555 488 D N -1.705 118.673 120.400 -0.037 0.000 2.378 488 D HA -0.108 4.531 4.640 -0.002 0.000 0.222 488 D C 0.213 176.164 176.300 -0.582 0.000 0.980 488 D CA 0.912 54.726 54.000 -0.311 0.000 0.907 488 D CB -0.147 40.377 40.800 -0.459 0.000 0.899 488 D HN 0.403 nan 8.370 nan 0.000 0.527 489 Y N -0.659 119.661 120.300 0.034 0.000 2.660 489 Y HA 0.313 4.861 4.550 -0.003 0.000 0.254 489 Y C 0.870 176.785 175.900 0.024 0.000 1.176 489 Y CA -0.467 57.647 58.100 0.023 0.000 1.195 489 Y CB 0.320 38.789 38.460 0.015 0.000 1.190 489 Y HN -0.263 nan 8.280 nan 0.000 0.535 490 R N 0.618 121.169 120.500 0.085 0.000 3.951 490 R HA -0.215 4.124 4.340 -0.002 0.000 0.352 490 R C 0.224 176.567 176.300 0.070 0.000 1.178 490 R CA 0.330 56.467 56.100 0.062 0.000 0.949 490 R CB -0.894 29.439 30.300 0.055 0.000 1.452 490 R HN 0.384 nan 8.270 nan 0.000 0.540 491 R N 0.684 121.236 120.500 0.085 0.000 2.438 491 R HA 0.252 4.590 4.340 -0.002 0.000 0.287 491 R C -0.248 176.070 176.300 0.030 0.000 1.077 491 R CA -0.258 55.881 56.100 0.066 0.000 1.034 491 R CB 0.907 31.254 30.300 0.077 0.000 0.993 491 R HN 0.006 nan 8.270 nan 0.000 0.459 492 V N 6.606 126.530 119.914 0.016 0.000 2.455 492 V HA 0.030 4.148 4.120 -0.002 0.000 0.273 492 V C 1.077 177.161 176.094 -0.016 0.000 1.045 492 V CA -0.070 62.227 62.300 -0.006 0.000 0.976 492 V CB 1.210 33.025 31.823 -0.013 0.000 0.993 492 V HN 0.817 nan 8.190 nan 0.000 0.475 493 V N 1.837 121.733 119.914 -0.030 0.000 3.605 493 V HA 0.812 4.930 4.120 -0.002 0.000 0.284 493 V C 0.673 176.741 176.094 -0.043 0.000 1.386 493 V CA 0.836 63.114 62.300 -0.037 0.000 1.053 493 V CB -0.018 31.774 31.823 -0.051 0.000 0.857 493 V HN 1.036 nan 8.190 nan 0.000 0.436 494 G N -0.370 108.404 108.800 -0.044 0.000 2.325 494 G HA2 0.536 4.494 3.960 -0.002 0.000 0.295 494 G HA3 0.536 4.494 3.960 -0.002 0.000 0.295 494 G C -2.054 172.817 174.900 -0.049 0.000 1.274 494 G CA -0.036 45.037 45.100 -0.045 0.000 0.857 494 G HN 0.442 nan 8.290 nan 0.000 0.499 495 I N -0.576 119.962 120.570 -0.053 0.000 2.752 495 I HA 0.647 4.816 4.170 -0.002 0.000 0.295 495 I C -1.252 174.818 176.117 -0.077 0.000 1.219 495 I CA -0.997 60.261 61.300 -0.071 0.000 1.030 495 I CB 2.293 40.244 38.000 -0.081 0.000 1.259 495 I HN 0.440 nan 8.210 nan 0.000 0.423 496 V N 5.347 125.206 119.914 -0.092 0.000 2.448 496 V HA 0.571 4.689 4.120 -0.002 0.000 0.295 496 V C 0.155 176.167 176.094 -0.137 0.000 1.025 496 V CA -0.334 61.916 62.300 -0.083 0.000 0.859 496 V CB 1.708 33.501 31.823 -0.049 0.000 0.988 496 V HN 0.843 nan 8.190 nan 0.000 0.431 497 T N 0.300 114.776 114.554 -0.130 0.000 2.938 497 T HA 0.338 4.686 4.350 -0.002 0.000 0.285 497 T C 1.346 176.011 174.700 -0.059 0.000 1.028 497 T CA 0.116 62.117 62.100 -0.164 0.000 1.005 497 T CB 1.637 70.411 68.868 -0.158 0.000 1.157 497 T HN 0.682 nan 8.240 nan 0.000 0.550 498 S N -0.186 115.498 115.700 -0.026 0.000 2.419 498 S HA -0.148 4.321 4.470 -0.002 0.000 0.233 498 S C 1.538 176.143 174.600 0.009 0.000 1.016 498 S CA 1.122 59.321 58.200 -0.002 0.000 0.974 498 S CB -0.815 62.390 63.200 0.008 0.000 0.786 498 S HN 0.801 nan 8.310 nan 0.000 0.492 499 E N 1.343 121.557 120.200 0.023 0.000 2.106 499 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 499 E C 1.541 178.157 176.600 0.026 0.000 0.984 499 E CA 1.241 57.658 56.400 0.030 0.000 0.806 499 E CB -0.179 29.547 29.700 0.044 0.000 0.750 499 E HN 0.600 nan 8.360 nan 0.000 0.458 500 D N 0.728 121.137 120.400 0.015 0.000 2.117 500 D HA -0.118 4.520 4.640 -0.002 0.000 0.198 500 D C 2.032 178.348 176.300 0.027 0.000 0.982 500 D CA 0.898 54.907 54.000 0.015 0.000 0.828 500 D CB -0.046 40.752 40.800 -0.002 0.000 0.967 500 D HN 0.231 nan 8.370 nan 0.000 0.464 501 I N 0.448 121.034 120.570 0.025 0.000 2.353 501 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 501 I C 2.551 178.714 176.117 0.077 0.000 1.119 501 I CA 0.511 61.837 61.300 0.045 0.000 1.417 501 I CB -0.216 37.802 38.000 0.030 0.000 1.078 501 I HN -0.082 nan 8.210 nan 0.000 0.421 502 S N 0.954 116.684 115.700 0.050 0.000 2.382 502 S HA -0.229 4.240 4.470 -0.002 0.000 0.228 502 S C 2.251 176.926 174.600 0.124 0.000 1.027 502 S CA 1.445 59.681 58.200 0.060 0.000 0.991 502 S CB -0.255 62.950 63.200 0.009 0.000 0.823 502 S HN 0.327 nan 8.310 nan 0.000 0.469 503 R N -0.083 120.468 120.500 0.085 0.000 2.081 503 R HA -0.070 4.269 4.340 -0.002 0.000 0.235 503 R C 2.305 178.658 176.300 0.088 0.000 1.131 503 R CA 1.603 57.749 56.100 0.078 0.000 0.960 503 R CB -0.512 29.817 30.300 0.049 0.000 0.856 503 R HN 0.448 nan 8.270 nan 0.000 0.436 504 L N 0.383 121.658 121.223 0.088 0.000 2.046 504 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 504 L C 2.033 178.961 176.870 0.096 0.000 1.077 504 L CA 1.687 56.571 54.840 0.074 0.000 0.747 504 L CB -0.724 41.374 42.059 0.065 0.000 0.896 504 L HN 0.210 nan 8.230 nan 0.000 0.432 505 F N 0.019 119.971 119.950 0.002 0.000 2.120 505 F HA -0.159 4.368 4.527 0.000 0.000 0.300 505 F C 2.102 177.904 175.800 0.003 0.000 1.095 505 F CA 1.831 59.833 58.000 0.003 0.000 1.249 505 F CB -0.636 38.366 39.000 0.004 0.000 0.995 505 F HN 0.140 nan 8.300 nan 0.000 0.480 506 G N -1.056 107.852 108.800 0.180 0.000 2.464 506 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.217 506 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.217 506 G C 1.784 176.679 174.900 -0.010 0.000 1.138 506 G CA 0.527 45.682 45.100 0.091 0.000 0.793 506 G HN 0.571 nan 8.290 nan 0.000 0.539 507 G N 0.328 109.122 108.800 -0.010 0.000 2.539 507 G HA2 0.035 3.994 3.960 -0.002 0.000 0.215 507 G HA3 0.035 3.994 3.960 -0.002 0.000 0.215 507 G C 1.722 176.590 174.900 -0.054 0.000 1.141 507 G CA 0.542 45.629 45.100 -0.023 0.000 0.806 507 G HN 0.316 nan 8.290 nan 0.000 0.533 508 K N 0.295 120.643 120.400 -0.087 0.000 2.103 508 K HA 0.048 4.367 4.320 -0.002 0.000 0.207 508 K C 1.120 177.631 176.600 -0.149 0.000 1.048 508 K CA 0.329 56.542 56.287 -0.122 0.000 0.930 508 K CB -0.172 32.223 32.500 -0.174 0.000 0.716 508 K HN 0.282 nan 8.250 nan 0.000 0.444 509 K N 0.000 120.285 120.400 -0.192 0.000 2.780 509 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 509 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 509 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 509 K HN 0.000 nan 8.250 nan 0.000 0.543